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_1002283719832800927830366
|
10022837198328009278303667221778284372203790767789751735806958578454897367404633267058570302185539883478446518811395919272608564425367103959136837849077703
| 2025-04-16T16:29:44
|
DS_gh9s2sopu064_0
| 1
|
VASP
|
DFT-PBE
| -1,476.716135
|
[
[
-4.78553742,
2.63146795,
-1.07866546
],
[
-0.70904061,
-0.68516506,
-0.6092444
],
[
-0.82268315,
-1.71229076,
5.70347024
],
[
0.94116412,
1.11515079,
1.38602076
],
[
-0.52343903,
1.82383258,
-0.37879204
],
[
-1.30314559,
5.1169701,
3.00733462
],
[
0.94967614,
-0.61655407,
-0.58382393
],
[
7.6155105,
0.58021433,
-2.59744733
],
[
0.65228483,
1.47623192,
1.87942119
],
[
3.11822513,
-3.39486216,
0.78086507
],
[
0.11905091,
1.25488799,
0.20175475
],
[
0.014238,
-0.04997168,
-1.3199888
],
[
-6.63883801,
7.29677945,
4.83574438
],
[
-2.26907511,
-1.0746306,
-0.75334513
],
[
4.07694079,
-1.2338184,
0.90988304
],
[
-2.23685853,
0.24967579,
-1.12833467
],
[
-6.00318667,
-0.81692649,
0.22745178
],
[
1.09581072,
-4.70377347,
0.29043856
],
[
-2.5289281,
-4.68465281,
-2.19550698
],
[
1.05739833,
0.68664507,
-1.99533339
],
[
0.43960413,
-1.01705385,
0.30592278
],
[
-1.7455228,
-5.27526583,
-2.7107439
],
[
1.95973175,
-1.83062506,
3.82237525
],
[
-0.70700045,
0.67293051,
1.14458944
],
[
0.885366,
1.76508056,
2.19883175
],
[
-0.23596661,
-4.71929687,
-3.83540984
],
[
-2.8305411,
-0.86935041,
0.55880336
],
[
0.1501574,
-1.59458291,
-4.19918105
],
[
-1.48557302,
0.43792209,
1.65537959
],
[
0.26219262,
-1.77266156,
1.73160421
],
[
-3.16704151,
-0.11278675,
1.04331479
],
[
-3.92570401,
2.44838441,
0.91690052
],
[
2.01556866,
0.00414531,
1.73345544
],
[
-2.79521572,
-0.87477365,
-1.19955697
],
[
5.38970013,
-1.40973936,
1.02035843
],
[
-4.29984902,
-3.94182877,
-2.08584094
],
[
0.99649144,
1.22574266,
-1.47258085
],
[
0.43639759,
0.11568955,
-4.13904447
],
[
1.70026821,
-0.94042918,
-0.8283912
],
[
-0.85765259,
2.13639489,
1.50676458
],
[
2.55474612,
1.59605856,
-0.50838711
],
[
-1.90269046,
-3.46691199,
-1.21786153
],
[
7.20358,
-7.23597705,
0.03691708
],
[
1.87633137,
1.35490913,
1.59454595
],
[
3.14803496,
0.42506919,
-2.17841063
],
[
-2.60354567,
2.52262851,
5.19829266
],
[
4.62422958,
-3.21505077,
-2.36599841
],
[
0.47575436,
8.51932003,
1.12973061
],
[
-4.56162427,
0.28889746,
1.19456438
],
[
4.25688601,
-5.92374563,
2.47317206
],
[
-1.23618276,
-0.99919618,
1.1637132
],
[
1.03639736,
1.03123235,
-0.42366972
],
[
0.49105327,
0.47194588,
-3.29962982
],
[
2.32386788,
-2.12858118,
2.16890274
],
[
0.44352754,
1.81915396,
-0.43241753
],
[
-1.94743522,
-0.05143658,
1.52700918
],
[
-0.80874926,
7.32536129,
1.30729657
],
[
-7.5834345,
2.02156786,
0.98184985
],
[
0.76033932,
-1.20599276,
-0.03076411
],
[
-1.2762377,
1.32207276,
3.04291144
],
[
5.70910999,
2.05412866,
5.16200176
],
[
2.86714461,
2.82448295,
0.36284772
],
[
0.74406259,
-1.46685371,
-0.25185263
],
[
2.88665766,
-4.11081478,
4.13717827
],
[
1.25689443,
-1.40404605,
-2.66126284
],
[
-0.00418029,
-0.35602544,
-5.2148659
],
[
-4.52236078,
-4.11986295,
-0.07704337
],
[
-1.68460348,
-1.85426056,
-1.65439623
],
[
-0.28125606,
0.075643,
0.57939275
],
[
1.70255333,
0.33109426,
0.25361518
],
[
-1.82095217,
-3.95080088,
5.44218819
],
[
0.13881102,
-3.81326231,
0.95973574
],
[
-0.35505797,
1.97753374,
-0.72563856
],
[
-10.61430351,
4.89364882,
1.73590941
],
[
-0.26251169,
5.76791544,
2.23606044
],
[
-2.56315928,
0.27200907,
4.40588359
],
[
8.82530829,
-3.02640751,
-0.15389984
],
[
4.27368936,
2.36733148,
-10.97445081
],
[
0.25610257,
1.29864776,
-6.18738678
],
[
-3.88349665,
-0.35856834,
0.43606198
],
[
-0.20587348,
-3.36630631,
-7.54564042
],
[
-0.56760226,
-1.70966189,
4.44495287
],
[
-0.30195876,
4.31337903,
-1.35192226
],
[
2.53367157,
4.86347872,
0.32023343
],
[
-1.84725328,
2.81146925,
-2.67487686
],
[
2.45230025,
-2.37993069,
1.25172477
],
[
-1.63118777,
2.88416318,
1.98195062
],
[
1.66014132,
-0.56485958,
-1.11567084
],
[
2.2364864,
7.26164099,
-3.08566044
],
[
-0.89102627,
-0.8263318,
-1.17391942
],
[
3.49275061,
2.67459162,
-2.91326284
],
[
1.83348676,
-3.61210393,
-0.04045771
],
[
-2.40634473,
0.00232346,
0.52318901
],
[
1.32524126,
3.91340061,
-3.41811793
],
[
2.05020654,
4.50975786,
1.49462071
],
[
0.14763969,
-0.24799522,
0.86385689
],
[
-2.95530963,
0.09001661,
-1.71072461
],
[
-0.00862272,
-1.08279878,
0.08397508
],
[
10.70035011,
-5.27551044,
2.14191225
],
[
-1.67288057,
1.58228391,
-4.57468581
],
[
-12.32344221,
8.04721892,
-0.91609457
],
[
-0.71554923,
0.55435702,
5.08090062
],
[
-4.35602726,
3.02540121,
2.59976363
],
[
-0.22545716,
-1.91227641,
-1.30735509
],
[
-1.80238961,
2.5596483,
-1.72763743
],
[
-1.99665806,
-0.3451362,
-0.53097171
],
[
-2.64994778,
0.33403236,
8.39748995
],
[
-2.09590841,
-2.34120884,
2.48392458
],
[
1.82277984,
-0.86640039,
-0.47483426
],
[
3.00816985,
-5.35076311,
-4.79121377
],
[
3.14326884,
2.36366254,
-3.57241021
],
[
7.56075198,
-0.04180952,
0.63287978
],
[
-0.45632401,
-6.11536581,
2.04028588
],
[
-1.27135461,
5.2186042,
0.32129451
],
[
3.08987479,
8.7872398,
-10.96178367
],
[
3.26785609,
-3.36350533,
-0.73474826
],
[
-2.68263202,
-0.4693658,
-0.2527932
],
[
-5.28855086,
1.22333571,
1.92481018
],
[
0.44410553,
-3.53982586,
0.292126
],
[
0.83015572,
2.25658909,
5.81380426
],
[
1.05197874,
0.45624114,
-1.07341278
],
[
5.66067845,
0.09281961,
-3.48676795
],
[
-2.07334596,
0.1888321,
0.04222236
],
[
2.45643805,
-13.43274413,
4.40766028
],
[
0.8059397,
-1.07409351,
-1.48772868
],
[
-1.57791624,
-1.87848632,
4.0315298
],
[
-4.33266299,
-1.13390497,
-3.17622908
],
[
0.81367552,
1.3359339,
0.0025142
]
] |
[] | null | null | null | null | null | null | 14.746667
| 4.71111
| null |
CO_1071621867350590622115275
|
10716218673505906221152753697961139575373539457848354983916631754852628472005298873252841933438094454646459808003985457633708551086591004027553286590466603
|
5562954609823768081108249438402256999038937336799926798235713175941849362571629855927223211527451512577609417314761226578208045065569427253171562352689577
|
[
[
13.12,
0,
0
],
[
0,
13.12,
0
],
[
0,
0,
13.12
]
] |
[
[
0.568649,
0.738247,
2.17709
],
[
4.28702,
4.21848,
3.59192
],
[
5.35503,
5.68283,
1.39211
],
[
3.79558,
2.06395,
5.51095
],
[
5.80606,
1.6654,
4.07345
],
[
2.7995,
4.06887,
1.01544
],
[
0.814547,
5.79532,
2.8572
],
[
2.77269,
1.15881,
2.61789
],
[
1.45485,
3.16142,
3.33377
],
[
4.75049,
2.8567,
1.31083
],
[
2.55184,
4.42448,
5.71501
],
[
5.25851,
4.83572,
6.12674
],
[
1.88705,
0.613772,
4.78142
],
[
0.138689,
3.84989,
1.24129
],
[
0.0723113,
3.26172,
5.73481
],
[
3.30564,
6.47582,
0.275924
],
[
6.04426,
6.41516,
8.12644
],
[
4.20868,
6.213,
10.6451
],
[
5.2692,
4.54531,
12.3679
],
[
4.65289,
2.25792,
8.8736
],
[
2.54556,
3.95125,
10.298
],
[
2.15666,
2.31735,
12.8825
],
[
0.123189,
4.33846,
8.04905
],
[
2.18867,
2.41137,
7.53573
],
[
4.72242,
1.88311,
11.3021
],
[
1.79251,
6.55107,
7.92878
],
[
2.66514,
1.03224,
9.87916
],
[
3.77903,
4.87984,
8.44403
],
[
0.525768,
4.03312,
11.6152
],
[
3.43877,
0.0339918,
12.4319
],
[
6.34412,
4.61692,
9.78945
],
[
1.04385,
8.97577,
3.56514
],
[
5.29746,
7.33518,
3.31936
],
[
1.32128,
11.7294,
3.24495
],
[
3.45422,
12.1706,
4.61478
],
[
3.75862,
7.40674,
5.85632
],
[
2.49574,
8.7727,
0.526199
],
[
5.32107,
12.5689,
2.83118
],
[
0.345977,
7.61511,
0.918391
],
[
5.4305,
8.04699,
0.0337988
],
[
2.91857,
10.8384,
1.70292
],
[
4.56181,
10.0567,
4.04813
],
[
2.27557,
9.96183,
5.65533
],
[
0.894772,
6.82489,
5.11187
],
[
6.14822,
10.0613,
2.20939
],
[
0.791635,
11.5358,
5.65696
],
[
2.86291,
7.80914,
3.16393
],
[
5.26092,
10.6134,
6.32456
],
[
5.20543,
10.7423,
0.00589535
],
[
5.78631,
8.43798,
6.34923
],
[
4.93135,
12.0925,
10.5226
],
[
6.12619,
7.86626,
10.7345
],
[
5.87559,
13.0263,
8.52735
],
[
1.41628,
6.70428,
11.0763
],
[
2.21425,
11.2107,
10.2133
],
[
1.06159,
9.32223,
11.2044
],
[
3.50425,
8.33114,
10.9736
],
[
0.153552,
7.50532,
9.21383
],
[
2.70442,
12.9543,
7.55676
],
[
4.55044,
10.1262,
8.63765
],
[
1.4721,
9.50292,
8.02999
],
[
3.70893,
7.77001,
8.40279
],
[
0.984664,
12.4839,
12.8324
],
[
0.0466464,
11.84,
8.12886
],
[
11.7012,
2.83155,
3.93983
],
[
11.7469,
5.58172,
4.54091
],
[
6.92719,
4.84566,
3.82931
],
[
8.1127,
2.34633,
3.16525
],
[
7.93407,
1.77589,
5.73991
],
[
9.42557,
4.11641,
4.0764
],
[
8.61833,
4.44395,
1.11325
],
[
11.2038,
5.59589,
1.7676
],
[
10.5336,
1.96389,
1.9708
],
[
7.24175,
2.3869,
0.375015
],
[
9.90615,
0.338926,
3.89611
],
[
10.9871,
4.02383,
6.31487
],
[
8.95216,
1.24241,
0.0252419
],
[
8.53413,
6.52282,
3.32617
],
[
11.924,
0.674292,
0.435138
],
[
10.6802,
1.55519,
6.28359
],
[
7.83871,
2.77702,
9.46049
],
[
8.39251,
3.99628,
11.3793
],
[
7.06822,
0.785232,
10.911
],
[
12.7611,
1.9976,
10.3203
],
[
11.0214,
2.65622,
8.78008
],
[
9.75948,
1.89063,
10.7352
],
[
12.2251,
6.19913,
6.91635
],
[
10.6135,
5.37701,
10.1858
],
[
9.70745,
5.82279,
12.8367
],
[
12.3513,
6.16895,
12.2109
],
[
7.02125,
6.02365,
12.8998
],
[
10.8748,
3.71059,
12.5423
],
[
8.67195,
4.20703,
7.04932
],
[
8.24572,
6.27952,
10.5969
],
[
12.8212,
0.882391,
7.45361
],
[
8.06424,
8.13287,
0.927585
],
[
8.65755,
12.4931,
2.12465
],
[
8.98707,
10.4792,
0.70877
],
[
11.7514,
7.82822,
2.76879
],
[
12.1522,
12.9905,
5.19901
],
[
10.0612,
8.9179,
3.23536
],
[
10.5553,
7.61018,
5.18115
],
[
11.5227,
12.0016,
2.04674
],
[
12.0617,
10.2675,
4.45475
],
[
10.8729,
8.11399,
0.543454
],
[
9.76102,
11.2084,
4.39703
],
[
7.98071,
6.60978,
5.37932
],
[
8.81923,
9.85591,
6.11285
],
[
6.70024,
12.3541,
4.85781
],
[
12.8621,
10.2839,
1.70225
],
[
7.07617,
8.85074,
4.36894
],
[
8.16762,
6.9633,
7.82557
],
[
12.6253,
12.9124,
10.4958
],
[
8.09811,
12.008,
9.90704
],
[
11.6533,
9.98147,
9.81361
],
[
10.2055,
8.45482,
8.14447
],
[
11.0946,
11.3232,
6.92988
],
[
9.23746,
9.42099,
11.24
],
[
6.87955,
10.6061,
11.4524
],
[
11.8951,
10.6858,
12.0403
],
[
9.69596,
12.158,
12.0597
],
[
8.97746,
10.3259,
8.84663
],
[
6.97044,
9.09757,
8.62625
],
[
11.1852,
8.34796,
11.0521
],
[
10.3724,
13.1145,
9.02839
],
[
6.94741,
12.7376,
12.9581
],
[
12.7244,
8.98578,
6.88565
],
[
8.14147,
12.3081,
7.05093
]
] |
[
true,
true,
true
] |
W128
|
W
|
A
|
[
"W"
] |
[
1
] |
[
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74
] | 128
| 1
| 3
|
[
1,
1,
1
] |
[
"liquid"
] | null |
data/MD/8697/MD_7832766191902810065318697.json
|
data/MD/4823/MD_7046277910551426687104823.json
| null |
{"configuration_type": "liquid", "hash": "7046277910551426687104823649445143503536325762701958892980849489364988315928402978886083721660401235309521907645747642584220036939921183468316016243358440", "id": "MD_7046277910551426687104823"}
|
{"POTCAR": "PAW_PBE W_sv 04Sep2015", "input": {"EDIFF": "1.00e-06", "ENCUT": "500.000000", "GGA": "PE", "ISMEAR": 1, "KSPACING": "bulk: 0.150000; surface: 1 k-point along surface normal", "LASPH": ".TRUE.", "NELMIN": 4, "PREC": "Accurate", "SIGMA": "0.100000", "file-type": "INCAR"}, "hash": "7832766191902810065318697082637125931223707139853332197283942939427247837486221458343202278722654890513381638599630489548206553855374557759437438595409739", "id": "MD_7832766191902810065318697"}
|
PO_1001193587838352910577585
|
10011935878383529105775854995234762359678539270385805695670928811711948061484551867307396132720751890662936298421017748781207982848448342002110515489738378
| 2025-04-16T20:58:52
|
DS_gh9s2sopu064_0
| 1
|
VASP
|
DFT-PBE
| -12.903931
|
[
[
0,
0,
0
]
] |
[
[
0.028881402754973334,
-0.04162953202162251,
0.05513052699884272
],
[
-0.04162953202162251,
-0.03338845826072979,
0.025710560524435624
],
[
0.05513052699884272,
0.025710560524435624,
0.011063708682238679
]
] | true
| null | null | null | null | null | 0
| 0
| null |
CO_4039060544778538138812203
|
4039060544778538138812203837476677648268051449348892893715367334283056425511273334247218199580493548948510781195322300864553124854160719725600949852234205
|
9325005054700222795965527424465929370157424387501075117752177258995484827995253163817606832524332878682321982879949611542632773855159198044312877900463980
|
[
[
3.22764165389,
0,
0
],
[
-0.146214491007,
3.13526384304,
0
],
[
1.63059826001,
1.59671022318,
1.60492391744
]
] |
[
[
0,
0,
0
]
] |
[
true,
true,
true
] |
W
|
W
|
A
|
[
"W"
] |
[
1
] |
[
74
] | 1
| 1
| 3
|
[
1,
1,
1
] |
[
"slice_sample"
] | null |
data/MD/8697/MD_7832766191902810065318697.json
|
data/MD/0237/MD_7940789923608474251760237.json
| null |
{"configuration_type": "slice_sample", "hash": "7940789923608474251760237604814968442006272925312225567157973028882216171000867096195651611048843836436221007456493621963660978614627133828894574272445958", "id": "MD_7940789923608474251760237"}
|
{"POTCAR": "PAW_PBE W_sv 04Sep2015", "input": {"EDIFF": "1.00e-06", "ENCUT": "500.000000", "GGA": "PE", "ISMEAR": 1, "KSPACING": "bulk: 0.150000; surface: 1 k-point along surface normal", "LASPH": ".TRUE.", "NELMIN": 4, "PREC": "Accurate", "SIGMA": "0.100000", "file-type": "INCAR"}, "hash": "7832766191902810065318697082637125931223707139853332197283942939427247837486221458343202278722654890513381638599630489548206553855374557759437438595409739", "id": "MD_7832766191902810065318697"}
|
PO_1001323278482688295629754
|
1001323278482688295629754516793888012035219267868853631842354717015497186127746369826960286367644743401135296541775448388535632594850043699616004728936517
| 2025-04-16T21:30:02
|
DS_gh9s2sopu064_0
| 1
|
VASP
|
DFT-PBE
| -12.826217
|
[
[
0,
0,
0
]
] |
[
[
-0.17147940805918865,
-0.009356022672819198,
0.03328254051260655
],
[
-0.009356022672819198,
-0.0662793698655561,
0.06505678136694132
],
[
0.03328254051260655,
0.06505678136694132,
0.007757560295579814
]
] | true
| null | null | null | null | null | 0
| 0
| null |
CO_4777605202100272446400383
|
4777605202100272446400383416519193100730394072614016858426255068250720197974174692781081025915017227047332785128018217363546862943438436086899889776795898
|
608204347207994498707983997000994663871154960596387828972917933799478301897968310127347424016194456631114432714282615023643180757816488813602319825598423
|
[
[
3.00638246015,
0,
0
],
[
-0.013739741429,
3.14840078283,
0
],
[
1.55047741573,
1.67379337582,
1.65462432389
]
] |
[
[
0,
0,
0
]
] |
[
true,
true,
true
] |
W
|
W
|
A
|
[
"W"
] |
[
1
] |
[
74
] | 1
| 1
| 3
|
[
1,
1,
1
] |
[
"slice_sample"
] | null |
data/MD/8697/MD_7832766191902810065318697.json
|
data/MD/0237/MD_7940789923608474251760237.json
| null |
{"configuration_type": "slice_sample", "hash": "7940789923608474251760237604814968442006272925312225567157973028882216171000867096195651611048843836436221007456493621963660978614627133828894574272445958", "id": "MD_7940789923608474251760237"}
|
{"POTCAR": "PAW_PBE W_sv 04Sep2015", "input": {"EDIFF": "1.00e-06", "ENCUT": "500.000000", "GGA": "PE", "ISMEAR": 1, "KSPACING": "bulk: 0.150000; surface: 1 k-point along surface normal", "LASPH": ".TRUE.", "NELMIN": 4, "PREC": "Accurate", "SIGMA": "0.100000", "file-type": "INCAR"}, "hash": "7832766191902810065318697082637125931223707139853332197283942939427247837486221458343202278722654890513381638599630489548206553855374557759437438595409739", "id": "MD_7832766191902810065318697"}
|
PO_1000031900570002307631767
|
10000319005700023076317670046005940844332177956460566426872961114806491852854356019669390056750707378971702535817347079646931829653059683830028592260114114
| 2025-04-16T21:30:02
|
DS_gh9s2sopu064_0
| 1
|
VASP
|
DFT-PBE
| -12.803732
|
[
[
0,
0,
0
]
] |
[
[
0.0922533635870681,
-0.07585940005104416,
0.03382524747664297
],
[
-0.07585940005104416,
0.06692770445995166,
-0.0011586993255865465
],
[
0.03382524747664297,
-0.0011586993255865465,
-0.03647996193494582
]
] | true
| null | null | null | null | null | 0
| 0
| null |
CO_1256362372324060442182958
|
12563623723240604421829580746444975616565442760118540847714137828527840009720869651879353576662122137211893643196659935561726823779575032710019737081359352
|
4784325311771337047782570444640582742817582232675304730854198015319443829126424540344541173174180394741441384688130657298894966408730355887339917728633839
|
[
[
3.31751895203,
0,
0
],
[
2.99618556403,
3.27741086755,
0
],
[
1.59629766031,
1.5927759048,
1.53774981425
]
] |
[
[
0,
0,
0
]
] |
[
true,
true,
true
] |
W
|
W
|
A
|
[
"W"
] |
[
1
] |
[
74
] | 1
| 1
| 3
|
[
1,
1,
1
] |
[
"slice_sample"
] | null |
data/MD/8697/MD_7832766191902810065318697.json
|
data/MD/0237/MD_7940789923608474251760237.json
| null |
{"configuration_type": "slice_sample", "hash": "7940789923608474251760237604814968442006272925312225567157973028882216171000867096195651611048843836436221007456493621963660978614627133828894574272445958", "id": "MD_7940789923608474251760237"}
|
{"POTCAR": "PAW_PBE W_sv 04Sep2015", "input": {"EDIFF": "1.00e-06", "ENCUT": "500.000000", "GGA": "PE", "ISMEAR": 1, "KSPACING": "bulk: 0.150000; surface: 1 k-point along surface normal", "LASPH": ".TRUE.", "NELMIN": 4, "PREC": "Accurate", "SIGMA": "0.100000", "file-type": "INCAR"}, "hash": "7832766191902810065318697082637125931223707139853332197283942939427247837486221458343202278722654890513381638599630489548206553855374557759437438595409739", "id": "MD_7832766191902810065318697"}
|
PO_1000190390110194919777534
|
10001903901101949197775342664860628957727917266998939317121259082047286411865187005047479758566474168074073489942358350580974738651715048762647666935830945
| 2025-04-16T18:28:43
|
DS_gh9s2sopu064_0
| 1
|
VASP
|
DFT-PBE
| -12.628124
|
[
[
0,
0,
0
]
] |
[
[
-0.13722439202200068,
-0.1204179382446286,
0.033818228025996544
],
[
-0.1204179382446286,
-0.00797669292143036,
-0.027639414790617142
],
[
0.033818228025996544,
-0.027639414790617142,
-0.03912805173057802
]
] | true
| null | null | null | null | null | 0
| 0
| null |
CO_5658593994634819774556270
|
565859399463481977455627088690068791735527652653662041912842784392802375561658002905363679753170458798279979741071635607472099053566564655466821948564078
|
2114290982356133456739146924876088922281125027808214523504896521065793349880153451990057401501319961711840718548469479359927170650183060621291969469572796
|
[
[
2.94712602299,
0,
0
],
[
-0.526037653023,
3.38116163605,
0
],
[
1.32017557659,
1.60278949194,
1.60718885733
]
] |
[
[
0,
0,
0
]
] |
[
true,
true,
true
] |
W
|
W
|
A
|
[
"W"
] |
[
1
] |
[
74
] | 1
| 1
| 3
|
[
1,
1,
1
] |
[
"slice_sample"
] | null |
data/MD/8697/MD_7832766191902810065318697.json
|
data/MD/0237/MD_7940789923608474251760237.json
| null |
{"configuration_type": "slice_sample", "hash": "7940789923608474251760237604814968442006272925312225567157973028882216171000867096195651611048843836436221007456493621963660978614627133828894574272445958", "id": "MD_7940789923608474251760237"}
|
{"POTCAR": "PAW_PBE W_sv 04Sep2015", "input": {"EDIFF": "1.00e-06", "ENCUT": "500.000000", "GGA": "PE", "ISMEAR": 1, "KSPACING": "bulk: 0.150000; surface: 1 k-point along surface normal", "LASPH": ".TRUE.", "NELMIN": 4, "PREC": "Accurate", "SIGMA": "0.100000", "file-type": "INCAR"}, "hash": "7832766191902810065318697082637125931223707139853332197283942939427247837486221458343202278722654890513381638599630489548206553855374557759437438595409739", "id": "MD_7832766191902810065318697"}
|
PO_1000366185659188483594113
|
10003661856591884835941130822489839024986934409348201632739156655613556219684073421966897296006474254462431974231001814924505403035156560427215510760466280
| 2025-04-17T17:45:49
|
DS_gh9s2sopu064_0
| 1
|
VASP
|
DFT-PBE
| -12.93088
|
[
[
0,
0,
0
]
] |
[
[
0.08748388052896963,
-0.0071920330882399314,
-0.01605920208548325
],
[
-0.0071920330882399314,
0.03175400461448042,
-0.0001220679277562961
],
[
-0.01605920208548325,
-0.0001220679277562961,
0.03341977689281351
]
] | true
| null | null | null | null | null | 0
| 0
| null |
CO_2080481173445773004887017
|
208048117344577300488701751321004154630750045090495906583191547497080290547421056027102697469407237921375180204379719593308386991671671021150635101265153
|
5748235332507237773285327105790540645694611184461059081639098735754569443176199564563439391258403312676303342754035910428692285406656043343486484973181051
|
[
[
3.28030520666,
0,
0
],
[
-0.0295833852395,
3.185,
0
],
[
1.59249999499,
1.59249999499,
1.59249999499
]
] |
[
[
0,
0,
0
]
] |
[
true,
true,
true
] |
W
|
W
|
A
|
[
"W"
] |
[
1
] |
[
74
] | 1
| 1
| 3
|
[
1,
1,
1
] |
[
"slice_sample"
] | null |
data/MD/8697/MD_7832766191902810065318697.json
|
data/MD/0237/MD_7940789923608474251760237.json
| null |
{"configuration_type": "slice_sample", "hash": "7940789923608474251760237604814968442006272925312225567157973028882216171000867096195651611048843836436221007456493621963660978614627133828894574272445958", "id": "MD_7940789923608474251760237"}
|
{"POTCAR": "PAW_PBE W_sv 04Sep2015", "input": {"EDIFF": "1.00e-06", "ENCUT": "500.000000", "GGA": "PE", "ISMEAR": 1, "KSPACING": "bulk: 0.150000; surface: 1 k-point along surface normal", "LASPH": ".TRUE.", "NELMIN": 4, "PREC": "Accurate", "SIGMA": "0.100000", "file-type": "INCAR"}, "hash": "7832766191902810065318697082637125931223707139853332197283942939427247837486221458343202278722654890513381638599630489548206553855374557759437438595409739", "id": "MD_7832766191902810065318697"}
|
PO_1000472584042679722614297
|
100047258404267972261429718380438617361739668008297633707008922778825655197289993599129515880465596534223255248359302905074734035492129809283076643140385
| 2025-04-16T21:56:50
|
DS_gh9s2sopu064_0
| 1
|
VASP
|
DFT-PBE
| -12.795565
|
[
[
0,
0,
0
]
] |
[
[
0.09247611074017896,
0.01257801002615986,
0.04156364669525987
],
[
0.01257801002615986,
0.1277198694976753,
-0.05540100955039247
],
[
0.04156364669525987,
-0.05540100955039247,
0.13950957250871127
]
] | true
| null | null | null | null | null | 0
| 0
| null |
CO_6642396627862117384391189
|
6642396627862117384391189993772002821548260137217664392037197406760012555911232849835242195033147522247296781777790861037711073221218367276806188404837199
|
11571761196303408852568239227345474705541012380093736870160756696179082951207489925844673589473515498838542049371424145572901625491714819199993532613776140
|
[
[
3.21255262619,
0,
0
],
[
0.0187793413473,
3.28230754555,
0
],
[
1.70989878534,
1.5153163704,
1.66195273743
]
] |
[
[
0,
0,
0
]
] |
[
true,
true,
true
] |
W
|
W
|
A
|
[
"W"
] |
[
1
] |
[
74
] | 1
| 1
| 3
|
[
1,
1,
1
] |
[
"slice_sample"
] | null |
data/MD/8697/MD_7832766191902810065318697.json
|
data/MD/0237/MD_7940789923608474251760237.json
| null |
{"configuration_type": "slice_sample", "hash": "7940789923608474251760237604814968442006272925312225567157973028882216171000867096195651611048843836436221007456493621963660978614627133828894574272445958", "id": "MD_7940789923608474251760237"}
|
{"POTCAR": "PAW_PBE W_sv 04Sep2015", "input": {"EDIFF": "1.00e-06", "ENCUT": "500.000000", "GGA": "PE", "ISMEAR": 1, "KSPACING": "bulk: 0.150000; surface: 1 k-point along surface normal", "LASPH": ".TRUE.", "NELMIN": 4, "PREC": "Accurate", "SIGMA": "0.100000", "file-type": "INCAR"}, "hash": "7832766191902810065318697082637125931223707139853332197283942939427247837486221458343202278722654890513381638599630489548206553855374557759437438595409739", "id": "MD_7832766191902810065318697"}
|
PO_1000584736342604872616274
|
10005847363426048726162740758695614574553544691935648667662952521119042762589009291530807102620411076749252975641333792857113105750937784371004773708219292
| 2025-04-16T18:42:23
|
DS_gh9s2sopu064_0
| 1
|
VASP
|
DFT-PBE
| -25.708275
|
[
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-0.1631749716641975,
-0.017674133801720043,
0.0449058244801083
],
[
-0.017674133801720043,
-0.1145335491215318,
0.007061988112379965
],
[
0.0449058244801083,
0.007061988112379965,
-0.007662133619114621
]
] | true
| null | null | null | null | null | 0
| 0
| null |
CO_3204478089758970966359960
|
3204478089758970966359960420975340913818230775270812520220052339008571457832189533197314067778769594601297982045141958020665377538378296205624081083574476
|
11578292014586565673072232631985711499392271919806616381280471439335076732842431310181679714509487914666475604959118165564593540062564028742824007488310276
|
[
[
3.03494758755,
0.085197111916,
0.147835954211
],
[
-0.13754956842,
3.10416922084,
-0.0588049316371
],
[
0.00189269526558,
0.063540475892,
3.28439469805
]
] |
[
[
0,
0,
0
],
[
1.44964536,
1.6264534,
1.68671286
]
] |
[
true,
true,
true
] |
W2
|
W
|
A
|
[
"W"
] |
[
1
] |
[
74,
74
] | 2
| 1
| 3
|
[
1,
1,
1
] |
[
"bcc_distorted"
] | null |
data/MD/8697/MD_7832766191902810065318697.json
|
data/MD/7781/MD_9319549970378023349687781.json
| null |
{"configuration_type": "bcc_distorted", "hash": "9319549970378023349687781987856218912743726002575544524059222943706411868747729309398918570357811850777050636974140271241076158066208886341758031349401701", "id": "MD_9319549970378023349687781"}
|
{"POTCAR": "PAW_PBE W_sv 04Sep2015", "input": {"EDIFF": "1.00e-06", "ENCUT": "500.000000", "GGA": "PE", "ISMEAR": 1, "KSPACING": "bulk: 0.150000; surface: 1 k-point along surface normal", "LASPH": ".TRUE.", "NELMIN": 4, "PREC": "Accurate", "SIGMA": "0.100000", "file-type": "INCAR"}, "hash": "7832766191902810065318697082637125931223707139853332197283942939427247837486221458343202278722654890513381638599630489548206553855374557759437438595409739", "id": "MD_7832766191902810065318697"}
|
PO_4926479102459006174473459
|
4926479102459006174473459171806403668001725409082308990267007097774910793618668951357882898102676651682183699212164677359306829136391563539419427926019953
| 2025-04-16T16:49:26
|
DS_gh9s2sopu064_0
| 1
|
VASP
|
DFT-PBE
| -12.894896
|
[
[
0,
0,
0
]
] |
[
[
0.014418484547839578,
0.0086206177337865,
-0.04241169866519873
],
[
0.0086206177337865,
0.03554216319255945,
-0.03227917326244701
],
[
-0.04241169866519873,
-0.03227917326244701,
0.08678974119587378
]
] | true
| null | null | null | null | null | 0
| 0
| null |
CO_5240611219018323367417191
|
5240611219018323367417191697269826548139413547330570079428648410927126680930914853403824434809022606887896375906103817160019389702315424548230853278927488
|
3689572521095837710992986831318891908661159888840388342746376435773349534569288151705668205649895564936812963150961076341074409925210542150004361760974784
|
[
[
3.15525516667,
0,
0
],
[
0.0560670211706,
3.19592464428,
0
],
[
1.51827567129,
1.53008474508,
1.64984148673
]
] |
[
[
0,
0,
0
]
] |
[
true,
true,
true
] |
W
|
W
|
A
|
[
"W"
] |
[
1
] |
[
74
] | 1
| 1
| 3
|
[
1,
1,
1
] |
[
"slice_sample"
] | null |
data/MD/8697/MD_7832766191902810065318697.json
|
data/MD/0237/MD_7940789923608474251760237.json
| null |
{"configuration_type": "slice_sample", "hash": "7940789923608474251760237604814968442006272925312225567157973028882216171000867096195651611048843836436221007456493621963660978614627133828894574272445958", "id": "MD_7940789923608474251760237"}
|
{"POTCAR": "PAW_PBE W_sv 04Sep2015", "input": {"EDIFF": "1.00e-06", "ENCUT": "500.000000", "GGA": "PE", "ISMEAR": 1, "KSPACING": "bulk: 0.150000; surface: 1 k-point along surface normal", "LASPH": ".TRUE.", "NELMIN": 4, "PREC": "Accurate", "SIGMA": "0.100000", "file-type": "INCAR"}, "hash": "7832766191902810065318697082637125931223707139853332197283942939427247837486221458343202278722654890513381638599630489548206553855374557759437438595409739", "id": "MD_7832766191902810065318697"}
|
PO_4922108733557951963352997
|
492210873355795196335299714136588821040744583170268787008323504115066059214131537979019665883577344006994305118032075487377139988967682718377371933753010
| 2025-04-16T18:18:40
|
DS_gh9s2sopu064_0
| 1
|
VASP
|
DFT-PBE
| -680.859652
|
[
[
-0.62292787,
-0.95028911,
0.67327596
],
[
0.73168292,
0.01069893,
-0.38616328
],
[
1.89757529,
1.34609606,
-0.63155599
],
[
0.54688926,
0.28436286,
1.32596687
],
[
0.42880722,
0.54064383,
0.55084361
],
[
0.05162304,
-0.58331618,
-0.36321333
],
[
0.62660572,
-0.00987178,
0.87455331
],
[
0.49261457,
-0.43819661,
-0.08494799
],
[
-0.21772017,
-0.96274234,
0.02749376
],
[
-0.25388034,
-0.00807643,
-0.43459047
],
[
1.59959655,
-0.58401164,
0.8306721
],
[
0.68915608,
1.16753132,
-0.44181044
],
[
0.11220605,
0.24443143,
0.18985399
],
[
-0.07472867,
0.91055973,
-0.436482
],
[
0.88928826,
-0.98600411,
-0.31158222
],
[
-0.10781958,
0.50857555,
0.0227623
],
[
0.35155627,
-0.57679498,
0.95882021
],
[
-1.73774031,
0.64183334,
0.11803007
],
[
0.41442807,
0.19470855,
1.36443456
],
[
-0.54247691,
0.70599274,
-1.18788595
],
[
-0.34495251,
0.70436425,
-0.34690174
],
[
-1.38181329,
0.04843841,
0.11876091
],
[
-0.37977617,
1.31571467,
0.01825085
],
[
-0.36185607,
-0.88049475,
-1.23253431
],
[
-0.65277863,
0.69082018,
0.39986865
],
[
-1.03734865,
-0.28751375,
-0.32491379
],
[
0.84581311,
-0.94498017,
-0.78014675
],
[
-0.56859711,
-0.77884518,
0.61508959
],
[
0.27052662,
0.03360165,
0.03725208
],
[
-0.49977439,
0.89876201,
-0.75308452
],
[
-0.0309034,
-1.20004271,
1.69015946
],
[
-1.92187033,
0.64199353,
-0.9493705
],
[
0.45631372,
-0.5081576,
-0.36903626
],
[
-1.12290043,
1.10901469,
-0.59448393
],
[
-0.00727452,
-0.43055524,
0.32814689
],
[
1.4429043,
-0.83494982,
-0.31739101
],
[
-0.60571274,
-0.163086,
0.60869531
],
[
0.96235807,
-0.22983086,
-0.56498807
],
[
-1.73353286,
1.02683461,
-0.91228385
],
[
0.55085999,
-0.7549955,
-0.11308884
],
[
0.2910664,
1.17632451,
0.48911715
],
[
0.67617205,
-1.10605364,
-0.59838537
],
[
-2.29923913,
-0.65109539,
0.60770165
],
[
1.10938174,
-1.22238783,
-0.31945705
],
[
-0.46896813,
0.088851,
-0.07593324
],
[
1.60749256,
-1.13967279,
0.62386755
],
[
-0.92022118,
-0.30480935,
-0.48585568
],
[
0.65199156,
-0.16071672,
-0.75239949
],
[
-1.28083481,
0.33849555,
0.48678967
],
[
1.48086603,
0.21939729,
-0.46477299
],
[
-0.87962094,
0.13602454,
0.03642656
],
[
1.81983187,
1.529089,
0.59880827
],
[
-0.94233816,
0.18433023,
0.63761773
]
] |
[] | null | null | null | null | null | null | 2.46571
| 1.28323
| null |
CO_7699615140861184852759975
|
7699615140861184852759975754478071072434108709235526821290331191415605123985835850689234165485746849149111721720109049826921485357918087073694539954539488
|
4093605625273902574677604101776558245287917801214096311002568376880233254182007026289613838658037451795826245603342947511826695127150188148204705481248465
|
[
[
9.50953729054,
0,
0
],
[
0,
9.50953729054,
0
],
[
0,
0,
9.50953729054
]
] |
[
[
1.63415855,
1.63129946,
1.53653253
],
[
-0.03102887,
-0.00527496,
3.12058096
],
[
1.48445855,
1.50993698,
4.77937686
],
[
-0.04636767,
-0.05610396,
6.28304143
],
[
1.53482173,
1.51042541,
7.90906005
],
[
0.00675883,
3.15703604,
-0.00135093
],
[
1.59448784,
4.76230856,
1.55734225
],
[
-0.01196943,
3.17755693,
3.17816654
],
[
1.60209917,
4.79172625,
4.75136709
],
[
-0.01611357,
3.13441169,
6.37520539
],
[
1.49333294,
4.76864036,
7.88145823
],
[
-0.00509928,
6.31876763,
-0.00367065
],
[
1.6009987,
7.9250535,
1.56087099
],
[
0.03574315,
6.30564807,
3.1870807
],
[
1.54736221,
7.95446181,
4.75994605
],
[
-0.01449964,
6.30451463,
6.32588857
],
[
1.55095361,
7.96372001,
7.87349447
],
[
3.22945568,
-0.03331728,
-0.02661406
],
[
4.74661795,
1.60449184,
1.52994481
],
[
3.17773803,
-0.03500844,
3.22387564
],
[
4.76218608,
1.56919355,
4.76859269
],
[
3.22274853,
-0.01209561,
6.34560513
],
[
4.76188386,
1.54304571,
7.92018095
],
[
3.17556909,
3.20666361,
0.05146091
],
[
4.81113661,
4.75063433,
1.59672596
],
[
3.20612967,
3.16601779,
3.20420039
],
[
4.69422062,
4.79453821,
4.80964744
],
[
3.14592965,
3.17714081,
6.33570369
],
[
4.71488307,
4.74368503,
7.96594871
],
[
3.18337247,
6.30213139,
0.05381546
],
[
4.78574818,
8.00081117,
1.50781902
],
[
3.26719382,
6.32861853,
3.22883554
],
[
4.73703001,
7.95547529,
4.78005907
],
[
3.18436951,
6.30415616,
6.41150054
],
[
4.77108581,
7.92437953,
7.90563594
],
[
6.31921449,
0.0630258,
0.00463293
],
[
7.97612877,
1.60542972,
1.53190823
],
[
6.30443902,
0.03885939,
3.18012998
],
[
7.97877188,
1.5401686,
4.78613915
],
[
6.32931736,
0.02259844,
6.34466808
],
[
7.90384067,
1.49552861,
7.91219193
],
[
6.33351312,
3.24917846,
0.03149172
],
[
8.05525623,
4.80439004,
1.57705836
],
[
6.29990338,
3.2449007,
3.19811009
],
[
7.9296759,
4.73054744,
4.76660712
],
[
6.24467669,
3.22083193,
6.32918481
],
[
7.93599243,
4.75534348,
7.95316975
],
[
6.33509777,
6.38962719,
0.04032345
],
[
8.04666612,
7.94590276,
1.51471796
],
[
6.28664408,
6.36376592,
3.18899335
],
[
7.93136319,
7.88363644,
4.71429404
],
[
6.24639827,
6.26724014,
6.32872775
],
[
7.97029913,
7.89893387,
7.87491687
]
] |
[
true,
true,
true
] |
W53
|
W
|
A
|
[
"W"
] |
[
1
] |
[
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74
] | 53
| 1
| 3
|
[
1,
1,
1
] |
[
"vacancy"
] | null |
data/MD/8697/MD_7832766191902810065318697.json
|
data/MD/3010/MD_5234734523757151295413010.json
| null |
{"configuration_type": "vacancy", "hash": "5234734523757151295413010482029462867436446709857479252024309489022509131683183788308134568555094809355023219042248906648830060562397704652111951575489421", "id": "MD_5234734523757151295413010"}
|
{"POTCAR": "PAW_PBE W_sv 04Sep2015", "input": {"EDIFF": "1.00e-06", "ENCUT": "500.000000", "GGA": "PE", "ISMEAR": 1, "KSPACING": "bulk: 0.150000; surface: 1 k-point along surface normal", "LASPH": ".TRUE.", "NELMIN": 4, "PREC": "Accurate", "SIGMA": "0.100000", "file-type": "INCAR"}, "hash": "7832766191902810065318697082637125931223707139853332197283942939427247837486221458343202278722654890513381638599630489548206553855374557759437438595409739", "id": "MD_7832766191902810065318697"}
|
PO_4929473329649892921998719
|
4929473329649892921998719290644752952993283543771302364952879170651418197898594286486024664194442910061989727045191644336610106567066358113051157530113965
| 2025-04-16T21:43:16
|
DS_gh9s2sopu064_0
| 1
|
VASP
|
DFT-PBE
| -12.677184
|
[
[
0,
0,
0
]
] |
[
[
0.030797804817228172,
0.14157497434162927,
0.005510492479673286
],
[
0.14157497434162927,
-0.021106559308792464,
0.04137793793111383
],
[
0.005510492479673286,
0.04137793793111383,
0.029340633647920274
]
] | true
| null | null | null | null | null | 0
| 0
| null |
CO_4419130079952483294772997
|
4419130079952483294772997376810349982920091359056747662742409093417771564846946367723540785283780086931630111254144282808267329976820014670064374794398426
|
3046706555626334763436912295277868037246203326997555206485964340095121354548538003572078436666181236110027685790384171918024879779907513349556141378605067
|
[
[
3.20227534651,
0,
0
],
[
0.586821478068,
3.14318531445,
0
],
[
1.97575645756,
1.67654892885,
1.65378211402
]
] |
[
[
0,
0,
0
]
] |
[
true,
true,
true
] |
W
|
W
|
A
|
[
"W"
] |
[
1
] |
[
74
] | 1
| 1
| 3
|
[
1,
1,
1
] |
[
"slice_sample"
] | null |
data/MD/8697/MD_7832766191902810065318697.json
|
data/MD/0237/MD_7940789923608474251760237.json
| null |
{"configuration_type": "slice_sample", "hash": "7940789923608474251760237604814968442006272925312225567157973028882216171000867096195651611048843836436221007456493621963660978614627133828894574272445958", "id": "MD_7940789923608474251760237"}
|
{"POTCAR": "PAW_PBE W_sv 04Sep2015", "input": {"EDIFF": "1.00e-06", "ENCUT": "500.000000", "GGA": "PE", "ISMEAR": 1, "KSPACING": "bulk: 0.150000; surface: 1 k-point along surface normal", "LASPH": ".TRUE.", "NELMIN": 4, "PREC": "Accurate", "SIGMA": "0.100000", "file-type": "INCAR"}, "hash": "7832766191902810065318697082637125931223707139853332197283942939427247837486221458343202278722654890513381638599630489548206553855374557759437438595409739", "id": "MD_7832766191902810065318697"}
|
PO_4910691271955908753321558
|
49106912719559087533215586741307387809207407893313959864630087860550037295703832478956595044410270307547269846590937997414936503431535340701640792964228
| 2025-04-16T16:00:34
|
DS_gh9s2sopu064_0
| 1
|
VASP
|
DFT-PBE
| -25.742796
|
[
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
0.09007919440739427,
-0.0256412359390696,
-0.0479554424789313
],
[
-0.0256412359390696,
0.008038055606864613,
-0.04486363028067742
],
[
-0.0479554424789313,
-0.04486363028067742,
-0.011016682206488103
]
] | true
| null | null | null | null | null | 0
| 0
| null |
CO_6455948064923591606823633
|
6455948064923591606823633505233653129518640738283209080691057837243938460222538218190593307596149726724521008760037750631881383459075905942309338295894167
|
4215157435003621507290446646964201776783227143260330702852153236743272137039294776294424729039645363537168945743352728555125576939642440231941253103077857
|
[
[
3.33368488657,
0.0131611435526,
-0.113655012954
],
[
-0.0778647848156,
3.16594064442,
-0.0423044773712
],
[
-0.0583448231349,
-0.127560404436,
3.13200329755
]
] |
[
[
0,
0,
0
],
[
1.59873764,
1.52577069,
1.4880219
]
] |
[
true,
true,
true
] |
W2
|
W
|
A
|
[
"W"
] |
[
1
] |
[
74,
74
] | 2
| 1
| 3
|
[
1,
1,
1
] |
[
"bcc_distorted"
] | null |
data/MD/8697/MD_7832766191902810065318697.json
|
data/MD/7781/MD_9319549970378023349687781.json
| null |
{"configuration_type": "bcc_distorted", "hash": "9319549970378023349687781987856218912743726002575544524059222943706411868747729309398918570357811850777050636974140271241076158066208886341758031349401701", "id": "MD_9319549970378023349687781"}
|
{"POTCAR": "PAW_PBE W_sv 04Sep2015", "input": {"EDIFF": "1.00e-06", "ENCUT": "500.000000", "GGA": "PE", "ISMEAR": 1, "KSPACING": "bulk: 0.150000; surface: 1 k-point along surface normal", "LASPH": ".TRUE.", "NELMIN": 4, "PREC": "Accurate", "SIGMA": "0.100000", "file-type": "INCAR"}, "hash": "7832766191902810065318697082637125931223707139853332197283942939427247837486221458343202278722654890513381638599630489548206553855374557759437438595409739", "id": "MD_7832766191902810065318697"}
|
PO_4908953670070027869588452
|
4908953670070027869588452198332814343588633769479987552669726048261052147402255030709761281956075566739767344223660391233927511826321050799509273068607727
| 2025-04-16T21:12:08
|
DS_gh9s2sopu064_0
| 1
|
VASP
|
DFT-PBE
| -1,549.72428
|
[
[
-0.15013231,
-0.51620957,
-0.69881416
],
[
-1.0710113,
0.08426226,
-0.26483381
],
[
-1.5509927,
-0.73239819,
0.42872014
],
[
-0.28538568,
-0.1476098,
-0.97256271
],
[
0.38225315,
0.31469648,
-0.77899437
],
[
0.47028781,
-2.01027977,
-0.59736473
],
[
0.26887088,
0.33380441,
0.04320038
],
[
1.93509825,
0.36536263,
0.94231774
],
[
0.80877962,
0.18692018,
1.09892525
],
[
0.55657311,
0.50754696,
0.44485527
],
[
0.50288558,
1.29480033,
1.80886728
],
[
0.63251907,
0.72920152,
1.88284558
],
[
-0.88220708,
0.01742835,
0.81065661
],
[
0.14228924,
0.23585841,
-0.56909668
],
[
0.0181756,
1.62928334,
-0.0876353
],
[
-0.06283397,
-0.58218023,
0.96425733
],
[
-0.87213381,
-0.73959116,
0.12386012
],
[
0.79084407,
-0.74946595,
0.02447918
],
[
1.10558835,
0.06141599,
0.97854167
],
[
-0.29331556,
-0.62485749,
1.15342765
],
[
-0.64762072,
-1.22023696,
-0.289772
],
[
0.17922102,
-0.28177466,
1.05469035
],
[
-0.25705759,
-0.40836926,
0.46483097
],
[
-0.57877946,
-0.5881935,
-1.30818239
],
[
0.35721751,
1.22085252,
-0.61399519
],
[
-1.72482726,
-1.05772833,
0.10211436
],
[
-0.67990491,
1.38257365,
-0.85938023
],
[
1.06883273,
0.08237058,
-0.10124112
],
[
0.21568586,
-0.22259825,
-1.42560365
],
[
0.1067172,
0.54233547,
-0.23687566
],
[
-0.26736286,
0.61432753,
-0.84724757
],
[
-0.59214683,
-0.67694403,
-1.06240766
],
[
0.39352312,
-0.6782361,
-0.24024612
],
[
-0.19908881,
1.37219139,
-1.16235639
],
[
-0.70037771,
0.89966673,
0.98822553
],
[
0.16764785,
-1.67071758,
1.60940254
],
[
0.17472955,
0.56867166,
-0.11819563
],
[
1.30287389,
-0.39940861,
0.53327807
],
[
0.00131491,
-0.2620085,
0.55101824
],
[
1.92252285,
-0.0630126,
-0.92514132
],
[
-0.69526502,
0.45673769,
0.26095432
],
[
-0.99241077,
0.38427262,
0.51591066
],
[
0.3630705,
-1.81999367,
-0.66637907
],
[
0.42122845,
0.11393693,
0.30004003
],
[
0.55005262,
0.5067597,
-0.03915747
],
[
0.07990319,
-0.44105921,
-0.38683037
],
[
0.44916356,
-0.67156092,
-0.0186323
],
[
-0.37545124,
1.28066206,
1.00613862
],
[
-2.12700704,
-0.3129501,
0.27217502
],
[
0.59521355,
-0.38616122,
0.15554783
],
[
0.77541071,
-0.87169042,
-0.46490178
],
[
-0.28720393,
1.35657781,
0.17811383
],
[
-0.40190741,
1.10698179,
-1.15354075
],
[
0.42222179,
-1.05903746,
-0.61630718
],
[
0.13743891,
0.97314615,
0.78623749
],
[
-0.34402712,
0.68839606,
1.27019598
],
[
-0.66587571,
-0.13707093,
1.45766097
],
[
-0.79212801,
-0.6990407,
-0.22456892
],
[
1.23041661,
-0.6067735,
0.04708194
],
[
-0.09567278,
0.20578302,
-0.478679
],
[
1.10992044,
0.41048467,
-0.38123676
],
[
-0.54361052,
1.19306068,
-0.88180382
],
[
-0.43747159,
-0.76893931,
-0.05986849
],
[
0.83079272,
1.06303851,
0.20126035
],
[
0.03126412,
-0.29324505,
0.17329065
],
[
0.62262686,
-0.52436567,
0.47099454
],
[
-0.09497568,
1.22045524,
-0.88675622
],
[
-0.38508136,
-0.3182634,
-0.34616709
],
[
0.53433454,
-0.54940347,
-1.03366525
],
[
-1.31210124,
0.71410505,
-0.73506282
],
[
0.30552471,
-0.29848007,
0.951608
],
[
-1.31432942,
0.45271827,
0.9793904
],
[
-0.60127707,
-0.06155238,
-0.13991927
],
[
-0.2767659,
-0.76510696,
-1.75289852
],
[
-0.14792917,
0.29479125,
0.44176126
],
[
-0.19826603,
0.29176676,
-2.85984921
],
[
0.98636783,
0.06645822,
1.4659713
],
[
-0.23241581,
-1.94675843,
-0.52993209
],
[
0.43333922,
0.67959763,
1.21521412
],
[
-0.71974388,
0.64998245,
0.21746064
],
[
0.40447496,
0.00595361,
0.14173925
],
[
-0.64249102,
-0.96767968,
0.83520065
],
[
-0.27331031,
-0.18225717,
1.13359944
],
[
0.87998275,
-0.1955558,
-0.80928546
],
[
0.47577184,
-1.55240951,
0.0036725
],
[
1.480697,
0.35227153,
0.92994445
],
[
1.16399502,
-0.13672176,
-0.16554112
],
[
-0.06278985,
0.39803464,
-0.1808727
],
[
0.92472979,
-1.17891502,
0.30976008
],
[
0.27187442,
-0.03400006,
1.65828625
],
[
-0.6332523,
1.99212557,
1.82138006
],
[
-0.4083541,
-0.04948599,
0.56218999
],
[
0.54082295,
0.64962134,
-1.30916933
],
[
-0.34759389,
-0.5699525,
0.91212802
],
[
-0.17163177,
-0.09754942,
-1.91940638
],
[
0.25544877,
0.84891814,
0.25789534
],
[
1.72372985,
0.48354182,
-0.51118839
],
[
-0.06535896,
-0.2236285,
0.65613204
],
[
0.04712289,
0.97874452,
-0.47318522
],
[
-0.53558175,
-0.79914239,
-0.01634367
],
[
-0.14919133,
0.05368612,
0.57791316
],
[
-0.73124129,
-1.22725229,
-0.19237153
],
[
-1.13433733,
0.03373375,
-0.74293055
],
[
-0.11948431,
0.08082127,
-0.30019898
],
[
-1.15743355,
0.23437167,
-0.05065967
],
[
0.56556651,
0.22488227,
0.76472387
],
[
0.11222483,
-0.49645071,
-0.26865938
],
[
1.39565913,
0.18556575,
0.94741033
],
[
-0.41764898,
1.81374713,
0.21521885
],
[
0.01490424,
-0.45224957,
1.00057131
],
[
-0.81702569,
0.15839157,
0.05209989
],
[
-0.38985838,
-0.38165053,
-0.50475468
],
[
1.26220144,
0.74197752,
-1.46102964
],
[
-0.11086701,
-0.17977909,
0.06463773
],
[
-0.2331967,
-0.39681502,
-1.11251736
],
[
-0.56860777,
-0.26265089,
-0.86098635
],
[
0.00623219,
0.36181537,
-1.31572011
],
[
1.35865668,
0.76479702,
-0.40383716
],
[
-1.7834741,
-1.8129596,
-1.32270918
],
[
-1.39765277,
0.41117527,
-0.6672626
],
[
-0.2603584,
0.0329201,
0.18470708
]
] |
[] | null | null | null | null | null | null | 2.881523
| 1.28389
| null |
CO_5269743942866663388340661
|
5269743942866663388340661448292047935356625762767879135386079661984041636734342474407940968736818170389973756893057357459144656539994997556586699682567909
|
12663283716501551978765532993589598945715042617392500584269723090276912027723077227504324832319266468836744459857949584934899264750998870105109907246782263
|
[
[
9.5856318951,
0,
0
],
[
0,
12.760178571,
0
],
[
0,
0,
15.9726439643
]
] |
[
[
1.53132,
1.60327,
4.77479
],
[
1.62934,
4.77363,
1.56354
],
[
2.28189,
1.3062,
1.17277
],
[
3.21782,
-0.0962705,
3.30044
],
[
3.15264,
-0.0557753,
6.4442
],
[
3.10478,
3.27916,
3.17347
],
[
0.44757,
2.25901,
2.22213
],
[
3.03565,
3.14253,
6.27887
],
[
1.58253,
4.90902,
4.72532
],
[
4.77672,
4.72988,
1.56882
],
[
4.65249,
4.6501,
4.65366
],
[
4.7162,
1.46847,
4.67914
],
[
3.20667,
6.41447,
3.09001
],
[
4.75713,
1.54203,
7.99721
],
[
0.04543,
-0.0943743,
-0.0190777
],
[
1.57648,
1.60651,
7.90843
],
[
1.69281,
1.65054,
11.1207
],
[
1.49119,
4.83296,
7.90889
],
[
-0.0663912,
3.17388,
9.46071
],
[
1.63877,
4.83141,
11.0606
],
[
4.87821,
4.89358,
11.1438
],
[
3.16883,
3.22133,
9.46014
],
[
0.0388309,
3.24764,
12.6371
],
[
4.85433,
4.85563,
14.3951
],
[
3.23579,
3.16031,
12.7385
],
[
1.75399,
1.63227,
14.2836
],
[
1.68017,
4.72536,
14.3158
],
[
3.15738,
6.3755,
15.9596
],
[
4.84369,
1.63475,
11.2276
],
[
-0.0271028,
6.38448,
9.55005
],
[
3.26744,
-0.0942764,
12.7725
],
[
3.31983,
3.3257,
15.9345
],
[
1.59249,
7.99172,
1.58197
],
[
1.6257,
11.0696,
1.62752
],
[
-0.00040506,
9.49703,
3.10884
],
[
3.18433,
9.63473,
3.08295
],
[
3.14223,
9.55494,
6.3853
],
[
3.0435,
6.39166,
6.30313
],
[
-0.0339303,
12.6368,
3.14223
],
[
1.47644,
11.1638,
4.85935
],
[
4.82718,
7.89907,
1.55233
],
[
4.84379,
11.0687,
4.7748
],
[
1.50686,
8.124,
4.80111
],
[
-0.140748,
6.38887,
6.33243
],
[
1.55858,
11.1441,
8.01692
],
[
0.00946591,
9.52392,
0.0003831
],
[
3.1933,
9.54211,
-0.0454512
],
[
1.56707,
7.89646,
7.91652
],
[
3.37164,
6.39161,
12.7304
],
[
1.58884,
7.97033,
11.1292
],
[
-0.0447915,
9.59294,
9.61713
],
[
1.64943,
11.0887,
11.1799
],
[
3.20304,
6.33284,
9.57831
],
[
3.14969,
9.61428,
9.57621
],
[
3.23588,
9.46273,
12.7101
],
[
4.71988,
7.95964,
7.88779
],
[
4.83687,
7.988,
11.0557
],
[
3.26922,
12.8108,
9.61225
],
[
3.26819,
12.4871,
15.7175
],
[
0.0690238,
12.7596,
12.7742
],
[
1.55492,
11.0487,
14.3344
],
[
1.65028,
7.85274,
14.3915
],
[
4.80207,
11.1673,
7.97722
],
[
7.54107,
4.84204,
5.05173
],
[
9.16012,
3.78912,
3.69806
],
[
7.74062,
1.50556,
1.47223
],
[
6.40181,
-0.183282,
3.25814
],
[
9.58388,
6.45925,
3.18582
],
[
7.91854,
4.79805,
1.60707
],
[
6.39226,
3.06756,
3.2493
],
[
9.55113,
0.00765928,
6.34015
],
[
9.60461,
3.18007,
6.33074
],
[
6.27491,
3.09716,
6.43933
],
[
7.9609,
1.58757,
4.87964
],
[
4.84359,
1.48307,
1.58649
],
[
7.94005,
4.77182,
8.09632
],
[
6.3565,
6.33437,
15.8976
],
[
6.44228,
6.52929,
12.762
],
[
7.9465,
1.52664,
7.90928
],
[
8.06615,
1.56901,
11.1116
],
[
9.61085,
0.00620513,
9.5685
],
[
6.39634,
3.21803,
9.52685
],
[
8.01127,
4.83826,
11.0965
],
[
7.95786,
4.80072,
14.3701
],
[
6.38963,
3.34904,
12.7269
],
[
7.90787,
1.57898,
14.2404
],
[
4.76904,
1.61688,
14.3367
],
[
4.70527,
4.73978,
7.91934
],
[
9.57189,
6.43297,
12.7359
],
[
6.35434,
6.41316,
9.42875
],
[
6.44261,
-0.127175,
9.48734
],
[
6.46003,
0.0163885,
12.6774
],
[
6.34407,
3.14733,
15.9893
],
[
9.61019,
3.1859,
15.7145
],
[
8.00726,
11.1306,
8.10288
],
[
4.82792,
11.0339,
1.53764
],
[
4.59973,
7.94454,
4.76163
],
[
7.99789,
7.92857,
1.53388
],
[
6.30992,
6.29838,
3.18043
],
[
8.01709,
11.1562,
1.55502
],
[
6.39032,
9.48956,
3.12812
],
[
9.58105,
9.63395,
6.42056
],
[
6.44467,
12.6892,
6.41258
],
[
6.37358,
9.5532,
6.39556
],
[
8.03248,
11.0834,
4.79139
],
[
7.85972,
7.93594,
4.71561
],
[
6.18967,
6.45983,
6.41035
],
[
6.32683,
12.6947,
-0.118547
],
[
6.45634,
9.42507,
-0.0132695
],
[
7.95929,
8.01399,
7.90244
],
[
9.65841,
9.52307,
12.7849
],
[
8.01784,
8.01513,
11.1835
],
[
6.32297,
9.51905,
9.64945
],
[
8.04376,
11.162,
11.2093
],
[
4.81692,
8.00348,
14.416
],
[
8.08178,
11.151,
14.4125
],
[
6.46565,
9.56411,
12.8558
],
[
7.97974,
7.90383,
14.3984
],
[
4.98183,
11.1649,
14.3442
],
[
9.67507,
6.29778,
15.9949
],
[
4.84591,
11.1441,
11.1716
]
] |
[
true,
true,
true
] |
W121
|
W
|
A
|
[
"W"
] |
[
1
] |
[
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74
] | 121
| 1
| 3
|
[
1,
1,
1
] |
[
"sia"
] | null |
data/MD/8697/MD_7832766191902810065318697.json
|
data/MD/6773/MD_1290395150739458104346773.json
| null |
{"configuration_type": "sia", "hash": "12903951507394581043467736416266145974836347382113943123752542664013773418292807774268602675377953475329567250190399102120720482334816828212908743500785141", "id": "MD_1290395150739458104346773"}
|
{"POTCAR": "PAW_PBE W_sv 04Sep2015", "input": {"EDIFF": "1.00e-06", "ENCUT": "500.000000", "GGA": "PE", "ISMEAR": 1, "KSPACING": "bulk: 0.150000; surface: 1 k-point along surface normal", "LASPH": ".TRUE.", "NELMIN": 4, "PREC": "Accurate", "SIGMA": "0.100000", "file-type": "INCAR"}, "hash": "7832766191902810065318697082637125931223707139853332197283942939427247837486221458343202278722654890513381638599630489548206553855374557759437438595409739", "id": "MD_7832766191902810065318697"}
|
PO_4912180252106190377610397
|
4912180252106190377610397714147217512331576341069973024425796368621590960229052495594394127697120092118617565845904505145075121593413349943070615674181637
| 2025-04-16T16:03:49
|
DS_gh9s2sopu064_0
| 1
|
VASP
|
DFT-PBE
| -20.335097
|
[
[
-0.3048536,
-0.18461633,
0.28061072
],
[
0.3048536,
0.18461633,
-0.28061072
]
] |
[
[
0.07861246449037193,
-0.0010775354899005439,
-0.0031441842207686876
],
[
-0.0010775354899005439,
0.07116399876253618,
-0.00006872666756614779
],
[
-0.0031441842207686876,
-0.00006872666756614779,
0.08015263985429033
]
] | true
| null | null | null | null | null | 0.453609
| 0.453609
| null |
CO_7839472101141606984513421
|
7839472101141606984513421531389202649888090252692698438199494716862526389683682651135969499267752984334883500654108852409894158170297159566338953285400151
|
8591028447168771401281173970368158208945740694667752553280101454346804755622640065087938558802427520774333083007490981998077670705965462598658679590895762
|
[
[
0.0195731793416,
2.9722221296,
2.96144131635
],
[
3.00522886259,
0.142529519804,
3.22562895102
],
[
3.20498837704,
2.77408223819,
-0.219125416711
]
] |
[
[
0,
0,
0
],
[
1.5574476,
1.47220847,
1.49198621
]
] |
[
true,
true,
true
] |
W2
|
W
|
A
|
[
"W"
] |
[
1
] |
[
74,
74
] | 2
| 1
| 3
|
[
1,
1,
1
] |
[
"dia"
] | null |
data/MD/8697/MD_7832766191902810065318697.json
|
data/MD/2770/MD_9785073725370572482662770.json
| null |
{"configuration_type": "dia", "hash": "9785073725370572482662770224213369903455095161738817608588706339225102625029916768231407345282484549530115872080342714836850383542847346796892743549006929", "id": "MD_9785073725370572482662770"}
|
{"POTCAR": "PAW_PBE W_sv 04Sep2015", "input": {"EDIFF": "1.00e-06", "ENCUT": "500.000000", "GGA": "PE", "ISMEAR": 1, "KSPACING": "bulk: 0.150000; surface: 1 k-point along surface normal", "LASPH": ".TRUE.", "NELMIN": 4, "PREC": "Accurate", "SIGMA": "0.100000", "file-type": "INCAR"}, "hash": "7832766191902810065318697082637125931223707139853332197283942939427247837486221458343202278722654890513381638599630489548206553855374557759437438595409739", "id": "MD_7832766191902810065318697"}
|
PO_1003054094573277142693311
|
10030540945732771426933115595933104559901090160118305465161197629636046426783358093174774121894060974225613686181567353205004874350666925352418615528848087
| 2025-04-16T22:04:30
|
DS_gh9s2sopu064_0
| 1
|
VASP
|
DFT-PBE
| -1,310.277351
|
[
[
-3.38974553,
7.68138819,
-1.65655976
],
[
6.31750641,
-2.40250004,
-5.13992835
],
[
-2.19683815,
-4.79408534,
4.70347052
],
[
10.70386092,
1.8393468,
5.65122435
],
[
-1.37383557,
4.65608213,
-1.97343319
],
[
0.42722541,
0.67514342,
-3.3739589
],
[
1.33093886,
5.42244576,
-2.68724047
],
[
1.28902443,
-0.22961824,
3.676964
],
[
-4.02039592,
-1.97559639,
-3.24835967
],
[
-7.68750381,
3.39248549,
5.56975315
],
[
-0.18185672,
-0.1672863,
3.38895712
],
[
7.24043323,
-2.85649301,
12.81448329
],
[
4.95402147,
-4.66921633,
1.03740747
],
[
-1.89703213,
-0.89447231,
2.07647921
],
[
-4.28398888,
11.60248344,
-3.70487038
],
[
1.7167703,
-0.59876197,
4.3801831
],
[
7.04918089,
-3.99512787,
0.82242786
],
[
1.39519926,
1.74641266,
-2.28323089
],
[
9.8933435,
-3.06073241,
-1.95529275
],
[
-5.18126818,
1.47489794,
3.74702379
],
[
4.49460024,
16.72519534,
-9.38697531
],
[
-1.79918259,
-0.88820961,
-2.85843849
],
[
1.96015946,
5.46046048,
7.92830825
],
[
-0.45360264,
2.73857465,
-7.3365325
],
[
4.94148701,
-5.46262517,
3.32059561
],
[
3.08885064,
-2.08630759,
-3.95916495
],
[
3.51879499,
3.95184486,
3.00043528
],
[
0.63495954,
-4.35276201,
-0.48629657
],
[
6.43090072,
9.71576558,
-4.00987885
],
[
3.25563142,
-2.5149472,
-3.88639854
],
[
-3.80884722,
4.60341606,
0.89186174
],
[
5.03495019,
-5.08099121,
8.58164703
],
[
-1.27207238,
0.0007645,
2.59839739
],
[
-0.65724414,
-10.41174624,
-0.29702876
],
[
-4.58859252,
0.7552057,
-1.38441125
],
[
1.97135014,
-3.04774075,
-4.32287429
],
[
8.15240159,
9.44370934,
2.26777981
],
[
4.94827484,
-1.36553439,
-1.81475914
],
[
4.95017409,
-3.54027318,
-0.53322376
],
[
0.50450275,
-0.37443322,
1.45052611
],
[
2.84451058,
1.51480379,
5.32031269
],
[
0.90539784,
-0.01037672,
-3.86596845
],
[
2.07114957,
-1.27861121,
4.34398245
],
[
2.42515283,
5.0613819,
-6.28869578
],
[
-5.22928334,
-2.98371242,
0.69628648
],
[
-5.00067984,
-2.52440337,
-5.20256368
],
[
-5.76811351,
5.08724736,
1.99469127
],
[
-1.05264689,
-0.67812798,
1.56482326
],
[
-9.47294176,
1.67470291,
5.92775966
],
[
13.11674685,
-1.43722861,
6.47904251
],
[
-1.86978803,
-0.3015589,
-4.162823
],
[
0.74197902,
6.63176873,
0.01244629
],
[
-4.56434918,
-7.7791131,
1.26977648
],
[
6.45387715,
0.05297577,
-2.64647298
],
[
-10.50474919,
7.25054389,
17.4883081
],
[
-4.44794312,
-3.91924291,
1.34785916
],
[
-11.48176038,
-1.70008989,
-7.22207748
],
[
-0.39981306,
-2.9634689,
-3.85901604
],
[
2.78801427,
-2.84588566,
0.64901795
],
[
8.88518345,
-1.54373101,
-4.98784977
],
[
3.38470779,
8.27889379,
-9.9913443
],
[
2.88498913,
-8.7606385,
-1.9495729
],
[
4.78882151,
-5.23142208,
-16.48810478
],
[
6.89761209,
3.45734374,
-6.63864837
],
[
4.65346499,
-5.62757413,
0.21612292
],
[
0.77723512,
5.46999305,
0.70925696
],
[
1.23521299,
8.01569502,
0.113247
],
[
-3.26636007,
3.01949071,
0.23093871
],
[
0.74297161,
-3.66462445,
0.42966244
],
[
0.73190428,
-0.22179723,
-4.06912387
],
[
-8.83497794,
-9.16385715,
-3.77921331
],
[
-1.32469911,
2.40723915,
-1.10797776
],
[
3.97937531,
1.8668271,
5.11825018
],
[
-0.52830934,
-3.27742779,
7.13616775
],
[
-5.12028313,
-0.08445646,
3.83493035
],
[
2.67867277,
-0.03772682,
-5.99183564
],
[
-4.43764309,
0.08067043,
3.6569203
],
[
-1.95756475,
1.60915328,
-1.82344979
],
[
-6.77585458,
-15.59776459,
3.34334261
],
[
12.82532526,
-0.79343719,
1.48768328
],
[
-2.0489402,
5.61835972,
-2.70536111
],
[
-4.42207424,
-1.37040295,
12.6582125
],
[
-1.56522994,
0.46115517,
1.97605406
],
[
-2.13225398,
-3.98961421,
-1.05013301
],
[
2.48679739,
3.07429246,
1.90107278
],
[
-4.60923547,
-11.06977834,
-7.14480586
],
[
1.63102609,
-0.69388816,
-2.74296677
],
[
3.04460164,
-3.61885575,
2.94639365
],
[
-4.79665812,
-8.41183138,
8.34448886
],
[
-3.08303897,
3.68789721,
1.20146671
],
[
9.11301637,
6.26535364,
2.6100548
],
[
5.16378031,
-8.98467211,
6.19014426
],
[
-6.88639571,
-3.13703221,
1.28398827
],
[
-0.59776102,
3.45665364,
5.28528378
],
[
-9.82219899,
-3.29244528,
-4.702998
],
[
-0.96314662,
5.68276374,
-6.13882284
],
[
-6.73377951,
-3.82901344,
-7.77501631
],
[
1.21667744,
-1.39803469,
-5.75632165
],
[
1.8893888,
-2.25943874,
6.54293894
],
[
-7.12977091,
1.32314234,
-2.63895714
],
[
5.30578302,
1.82357868,
-0.87037984
],
[
4.0203592,
-1.51025794,
-0.64746573
],
[
-5.66215212,
-7.17016273,
-5.48226328
],
[
6.71091075,
-2.04584174,
0.18354411
],
[
-3.70717098,
8.82754517,
-3.23467205
],
[
-0.22062693,
-1.44613865,
0.49084045
],
[
-5.50802852,
0.5162354,
-4.02766428
],
[
-1.61568253,
-0.14896527,
7.04167207
],
[
-9.78468968,
-0.58191183,
-0.87838714
],
[
3.35881058,
1.47806188,
-4.49306673
],
[
-10.00826222,
4.39620598,
-4.75225199
],
[
-3.25868714,
2.63993697,
-1.24351768
],
[
2.96792592,
2.00327064,
8.70794857
],
[
3.85433168,
0.05345125,
-3.25983215
],
[
-4.70913688,
-1.12623045,
-0.19394086
],
[
-1.27741897,
5.4863086,
1.13142354
],
[
2.220538,
0.92904744,
-4.33730102
],
[
-3.05246622,
3.32214295,
0.43068499
],
[
-5.48549283,
-3.83338057,
0.21238639
],
[
0.68416938,
5.15053409,
1.62035859
],
[
5.10380057,
11.47414274,
1.40464467
],
[
-4.65940259,
2.41798634,
-4.04576481
],
[
-6.09584592,
-6.05590963,
2.82631712
],
[
-2.24753082,
-5.84752453,
5.29002531
],
[
2.78617343,
4.11892616,
-6.9030104
],
[
3.16739817,
-4.26602737,
3.55393321
],
[
2.91692315,
1.10471525,
2.38900626
],
[
-2.74641387,
-5.39296456,
3.89685753
]
] |
[] | null | null | null | null | null | null | 21.650891
| 7.650057
| null |
CO_1739974457220580446021402
|
1739974457220580446021402638853421048481544922638341650263494669619848757560204084336844127675686144234920269415998244543757992913989414528487538738678613
|
7884484138222452792791276706629662372469565840832132751149676741274954775179243614501795656850597254425859226696838764916835418811214351678138329500778690
|
[
[
12,
0,
0
],
[
0,
12,
0
],
[
0,
0,
12
]
] |
[
[
1.79842,
0.883306,
4.06546
],
[
4.62315,
3.38146,
4.66978
],
[
2.6164,
4.21026,
0.554917
],
[
0.41061,
3.75397,
2.15794
],
[
2.14532,
1.41404,
1.47347
],
[
4.64165,
2.34312,
2.40418
],
[
0.297277,
3.07129,
4.93171
],
[
4.9567,
4.68564,
1.64613
],
[
2.69917,
3.57237,
3.05498
],
[
2.66327,
4.46259,
5.12946
],
[
3.4709,
1.6461,
5.48161
],
[
4.85194,
0.647615,
3.87955
],
[
0.587716,
5.87187,
4.52354
],
[
4.89525,
2.22105,
0.0292349
],
[
4.70932,
5.5022,
5.07718
],
[
4.03504,
1.68755,
8.30839
],
[
2.27955,
2.97149,
7.16788
],
[
3.83005,
0.254965,
11.2053
],
[
1.96999,
0.154628,
6.27748
],
[
4.85981,
4.40795,
7.1948
],
[
0.426542,
3.80039,
11.7547
],
[
2.35046,
2.17456,
11.0792
],
[
1.7321,
0.830192,
8.55924
],
[
0.902289,
4.60485,
7.14156
],
[
5.73953,
5.91918,
9.69388
],
[
3.80796,
3.86439,
10.0096
],
[
1.49641,
4.01457,
9.2838
],
[
0.524571,
0.361788,
11.1274
],
[
4.14947,
5.46502,
11.7208
],
[
5.5848,
2.20195,
6.53588
],
[
0.130544,
1.82813,
6.79368
],
[
0.792058,
10.8779,
3.92516
],
[
0.3385,
9.58909,
0.615519
],
[
2.41466,
8.52026,
4.82782
],
[
2.64325,
9.42901,
2.51597
],
[
4.72038,
8.94826,
0.678876
],
[
3.36425,
10.36,
5.08289
],
[
2.15671,
11.0337,
0.549304
],
[
0.758971,
6.24472,
1.26764
],
[
4.33652,
7.82701,
2.94825
],
[
4.98058,
10.4073,
2.27293
],
[
0.662049,
7.96291,
3.5
],
[
2.57821,
7.77596,
0.659197
],
[
0.0745724,
11.694,
1.93231
],
[
3.06579,
6.02732,
2.67029
],
[
3.26391,
11.7786,
2.73836
],
[
5.94288,
7.57819,
4.71408
],
[
3.84227,
10.127,
10.4528
],
[
4.06216,
11.1668,
8.11434
],
[
0.611675,
6.72788,
8.74167
],
[
1.87703,
6.11833,
10.998
],
[
1.67878,
10.7798,
9.65345
],
[
0.164841,
11.6586,
7.14535
],
[
0.925487,
9.51433,
6.46954
],
[
3.72666,
8.7914,
8.02131
],
[
2.37133,
6.78463,
6.66583
],
[
3.75633,
6.35185,
9.01162
],
[
0.812844,
8.99805,
8.68777
],
[
4.44052,
7.95323,
10.577
],
[
1.49344,
8.79648,
10.8855
],
[
5.53461,
11.5507,
6.66184
],
[
5.98863,
9.50025,
7.38445
],
[
4.33469,
7.88552,
6.42527
],
[
9.2822,
2.44552,
5.30557
],
[
6.92218,
5.33324,
5.42888
],
[
7.06891,
3.23367,
1.50433
],
[
10.5064,
5.23789,
0.0988745
],
[
6.66188,
5.40911,
2.97279
],
[
8.7862,
2.20831,
2.87243
],
[
10.4376,
4.77141,
5.5331
],
[
10.2135,
3.65894,
1.75041
],
[
11.6536,
1.74066,
3.10289
],
[
10.9372,
5.50324,
2.6869
],
[
8.84566,
4.74776,
3.6212
],
[
7.49036,
0.638021,
5.06389
],
[
6.70572,
0.743519,
2.59325
],
[
9.95244,
0.585201,
1.33648
],
[
6.95476,
2.91072,
4.31169
],
[
11.7359,
2.10857,
0.469146
],
[
10.652,
0.187826,
4.47499
],
[
8.754,
5.98839,
1.72037
],
[
9.72822,
0.53036,
6.39143
],
[
9.43542,
3.29864,
11.1364
],
[
11.7525,
2.63751,
9.7536
],
[
6.29203,
3.70316,
10.9365
],
[
8.12126,
5.58746,
8.96242
],
[
10.4113,
3.33826,
7.65593
],
[
7.28767,
0.974563,
7.6933
],
[
7.96933,
5.44967,
11.1883
],
[
8.04121,
3.39457,
6.85623
],
[
9.84172,
0.793268,
11.0028
],
[
10.7699,
5.06248,
9.72016
],
[
9.08652,
2.26479,
9.05297
],
[
6.41923,
3.14687,
8.57807
],
[
11.0783,
5.64173,
7.69173
],
[
11.0139,
0.437654,
9.0548
],
[
6.37693,
1.25598,
10.3211
],
[
8.75587,
5.98292,
6.88622
],
[
7.77447,
1.6372,
11.9785
],
[
11.0849,
7.69997,
1.53935
],
[
6.6123,
8.14578,
2.41942
],
[
7.68445,
10.4364,
1.83561
],
[
8.89211,
11.7012,
3.48785
],
[
8.03836,
7.52649,
4.7313
],
[
6.07839,
11.2524,
0.354479
],
[
6.35612,
10.2928,
4.21996
],
[
10.9449,
9.48933,
5.28538
],
[
10.4068,
7.16938,
4.03441
],
[
6.84066,
6.98618,
0.408831
],
[
7.94855,
10.2284,
5.95946
],
[
9.22345,
8.87196,
3.23296
],
[
11.1977,
9.72727,
2.80323
],
[
8.94874,
8.01927,
0.0944649
],
[
8.00271,
10.6924,
8.25947
],
[
8.23686,
11.5903,
10.3376
],
[
10.507,
7.80569,
8.4849
],
[
8.93361,
9.0872,
9.9409
],
[
8.87689,
8.28089,
6.93839
],
[
11.5658,
7.7394,
10.9759
],
[
7.02333,
7.82248,
9.10931
],
[
9.43031,
6.69363,
10.2564
],
[
6.08922,
10.4862,
9.71892
],
[
10.3947,
10.3943,
7.36097
],
[
7.23677,
9.51967,
11.4064
],
[
11.6476,
7.31735,
6.37476
],
[
10.9309,
10.3409,
9.74515
],
[
6.08179,
6.53256,
7.2564
],
[
10.1679,
10.5935,
11.9933
]
] |
[
true,
true,
true
] |
W128
|
W
|
A
|
[
"W"
] |
[
1
] |
[
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74
] | 128
| 1
| 3
|
[
1,
1,
1
] |
[
"liquid"
] | null |
data/MD/8697/MD_7832766191902810065318697.json
|
data/MD/4823/MD_7046277910551426687104823.json
| null |
{"configuration_type": "liquid", "hash": "7046277910551426687104823649445143503536325762701958892980849489364988315928402978886083721660401235309521907645747642584220036939921183468316016243358440", "id": "MD_7046277910551426687104823"}
|
{"POTCAR": "PAW_PBE W_sv 04Sep2015", "input": {"EDIFF": "1.00e-06", "ENCUT": "500.000000", "GGA": "PE", "ISMEAR": 1, "KSPACING": "bulk: 0.150000; surface: 1 k-point along surface normal", "LASPH": ".TRUE.", "NELMIN": 4, "PREC": "Accurate", "SIGMA": "0.100000", "file-type": "INCAR"}, "hash": "7832766191902810065318697082637125931223707139853332197283942939427247837486221458343202278722654890513381638599630489548206553855374557759437438595409739", "id": "MD_7832766191902810065318697"}
|
PO_1003042270150434110721888
|
10030422701504341107218887306057494374178348633650216359718395857769251664366369871204244309455411291892117304892720266115482836107708424058508732636141368
| 2025-04-16T20:11:54
|
DS_gh9s2sopu064_0
| 1
|
VASP
|
DFT-PBE
| -12.867731
|
[
[
0,
0,
0
]
] |
[
[
-0.04707898189931754,
-0.03910681315447628,
-0.005631701681869131
],
[
-0.03910681315447628,
0.03168519512830062,
-0.0641166664250781
],
[
-0.005631701681869131,
-0.0641166664250781,
-0.08896470189362299
]
] | true
| null | null | null | null | null | 0
| 0
| null |
CO_1152228477379456635654119
|
1152228477379456635654119500947655743946733434607931287683590969534427167843331535835231635139919862527251033119408657534349475314005652054081948564998208
|
2849930532978081639853153029089711428143470434783667403103948611753370962827997926195879174515403681242455808338923545656792281883709985152323370152198866
|
[
[
3.1490470659,
0,
0
],
[
-0.131489948256,
3.29128037231,
0
],
[
1.51827567129,
1.53008474508,
1.54044370015
]
] |
[
[
0,
0,
0
]
] |
[
true,
true,
true
] |
W
|
W
|
A
|
[
"W"
] |
[
1
] |
[
74
] | 1
| 1
| 3
|
[
1,
1,
1
] |
[
"slice_sample"
] | null |
data/MD/8697/MD_7832766191902810065318697.json
|
data/MD/0237/MD_7940789923608474251760237.json
| null |
{"configuration_type": "slice_sample", "hash": "7940789923608474251760237604814968442006272925312225567157973028882216171000867096195651611048843836436221007456493621963660978614627133828894574272445958", "id": "MD_7940789923608474251760237"}
|
{"POTCAR": "PAW_PBE W_sv 04Sep2015", "input": {"EDIFF": "1.00e-06", "ENCUT": "500.000000", "GGA": "PE", "ISMEAR": 1, "KSPACING": "bulk: 0.150000; surface: 1 k-point along surface normal", "LASPH": ".TRUE.", "NELMIN": 4, "PREC": "Accurate", "SIGMA": "0.100000", "file-type": "INCAR"}, "hash": "7832766191902810065318697082637125931223707139853332197283942939427247837486221458343202278722654890513381638599630489548206553855374557759437438595409739", "id": "MD_7832766191902810065318697"}
|
PO_4934212350272677252669959
|
493421235027267725266995988519416610663385609160417790114674125814861846793025765829662447921098488369621068069525116820155863248462603401973301970270903
| 2025-04-16T17:41:29
|
DS_gh9s2sopu064_0
| 1
|
VASP
|
DFT-PBE
| -12.788792
|
[
[
0,
0,
0
]
] |
[
[
0.05956678701417415,
-0.06440474577566245,
0.06888092662667968
],
[
-0.06440474577566245,
0.04334365167885705,
0.02303595767209972
],
[
0.06888092662667968,
0.02303595767209972,
0.11367813010468603
]
] | true
| null | null | null | null | null | 0
| 0
| null |
CO_2948893291978000082378214
|
2948893291978000082378214378093725869519425871022946746197947120651479785548904631516037887639597796421898486643334821102569215247565000151720780923600946
|
754748494178584706430247571370627203583061300499916087758306194049592696008934091148905613534426742091327102986161579633519943474174576159733363805127140
|
[
[
3.18645116019,
0,
0
],
[
-0.292119494771,
3.18500025035,
0
],
[
1.59250011516,
1.59250011516,
1.67891323914
]
] |
[
[
0,
0,
0
]
] |
[
true,
true,
true
] |
W
|
W
|
A
|
[
"W"
] |
[
1
] |
[
74
] | 1
| 1
| 3
|
[
1,
1,
1
] |
[
"slice_sample"
] | null |
data/MD/8697/MD_7832766191902810065318697.json
|
data/MD/0237/MD_7940789923608474251760237.json
| null |
{"configuration_type": "slice_sample", "hash": "7940789923608474251760237604814968442006272925312225567157973028882216171000867096195651611048843836436221007456493621963660978614627133828894574272445958", "id": "MD_7940789923608474251760237"}
|
{"POTCAR": "PAW_PBE W_sv 04Sep2015", "input": {"EDIFF": "1.00e-06", "ENCUT": "500.000000", "GGA": "PE", "ISMEAR": 1, "KSPACING": "bulk: 0.150000; surface: 1 k-point along surface normal", "LASPH": ".TRUE.", "NELMIN": 4, "PREC": "Accurate", "SIGMA": "0.100000", "file-type": "INCAR"}, "hash": "7832766191902810065318697082637125931223707139853332197283942939427247837486221458343202278722654890513381638599630489548206553855374557759437438595409739", "id": "MD_7832766191902810065318697"}
|
PO_4939655917103901494555099
|
4939655917103901494555099444640351303398381492341438207801071040225490658479525782070911905097156849994913538676197493701104818899518187234702094215310399
| 2025-04-16T20:28:34
|
DS_gh9s2sopu064_0
| 1
|
VASP
|
DFT-PBE
| -12.878145
|
[
[
0,
0,
0
]
] |
[
[
0.053030979760328854,
-0.00900732342032015,
0.016460817470197297
],
[
-0.00900732342032015,
0.05020533913416537,
0.06743870375923898
],
[
0.016460817470197297,
0.06743870375923898,
0.08462157022503616
]
] | true
| null | null | null | null | null | 0
| 0
| null |
CO_8443575927705329882223096
|
8443575927705329882223096503829234754810041698845568755581711572597478022774284036032395789662418487492049203846937615800900078202406090157077153419018112
|
12441922167752181060183389120748578822179587704761995961234406770421603801473940077440209479169435668195650833021778833110748975686571855324861366663270695
|
[
[
3.21608239303,
0,
0
],
[
-0.0226400257004,
3.19507702677,
0
],
[
1.62489865764,
1.73154106143,
1.63745525753
]
] |
[
[
0,
0,
0
]
] |
[
true,
true,
true
] |
W
|
W
|
A
|
[
"W"
] |
[
1
] |
[
74
] | 1
| 1
| 3
|
[
1,
1,
1
] |
[
"slice_sample"
] | null |
data/MD/8697/MD_7832766191902810065318697.json
|
data/MD/0237/MD_7940789923608474251760237.json
| null |
{"configuration_type": "slice_sample", "hash": "7940789923608474251760237604814968442006272925312225567157973028882216171000867096195651611048843836436221007456493621963660978614627133828894574272445958", "id": "MD_7940789923608474251760237"}
|
{"POTCAR": "PAW_PBE W_sv 04Sep2015", "input": {"EDIFF": "1.00e-06", "ENCUT": "500.000000", "GGA": "PE", "ISMEAR": 1, "KSPACING": "bulk: 0.150000; surface: 1 k-point along surface normal", "LASPH": ".TRUE.", "NELMIN": 4, "PREC": "Accurate", "SIGMA": "0.100000", "file-type": "INCAR"}, "hash": "7832766191902810065318697082637125931223707139853332197283942939427247837486221458343202278722654890513381638599630489548206553855374557759437438595409739", "id": "MD_7832766191902810065318697"}
|
PO_4939342243095224891188832
|
4939342243095224891188832528775979687324545391944463965801211579583717188253825441418360616613721529286573395825401309414542108776064012455663305542917789
| 2025-04-16T16:29:32
|
DS_gh9s2sopu064_0
| 1
|
VASP
|
DFT-PBE
| -12.843904
|
[
[
0,
0,
0
]
] |
[
[
-0.16215349136829768,
0.00684990386052646,
-0.03391789208171798
],
[
0.00684990386052646,
-0.07456888645088956,
0.07368974141046752
],
[
-0.03391789208171798,
0.07368974141046752,
-0.14406148446077513
]
] | true
| null | null | null | null | null | 0
| 0
| null |
CO_1220512702318499281823860
|
12205127023184992818238600266676841784068516980869161949774302171262790800648942488204391593312569121401421491399694573557884622866177209829646018538953392
|
6344501526602579851899020880994485166817855773660009179054516640041755057504557690071528699417433504536944444770908571092288458822239748054201892760184648
|
[
[
3.07839160426,
0,
0
],
[
0.00139832554643,
3.20387368463,
0
],
[
1.49126826538,
1.70638813551,
1.54998013317
]
] |
[
[
0,
0,
0
]
] |
[
true,
true,
true
] |
W
|
W
|
A
|
[
"W"
] |
[
1
] |
[
74
] | 1
| 1
| 3
|
[
1,
1,
1
] |
[
"slice_sample"
] | null |
data/MD/8697/MD_7832766191902810065318697.json
|
data/MD/0237/MD_7940789923608474251760237.json
| null |
{"configuration_type": "slice_sample", "hash": "7940789923608474251760237604814968442006272925312225567157973028882216171000867096195651611048843836436221007456493621963660978614627133828894574272445958", "id": "MD_7940789923608474251760237"}
|
{"POTCAR": "PAW_PBE W_sv 04Sep2015", "input": {"EDIFF": "1.00e-06", "ENCUT": "500.000000", "GGA": "PE", "ISMEAR": 1, "KSPACING": "bulk: 0.150000; surface: 1 k-point along surface normal", "LASPH": ".TRUE.", "NELMIN": 4, "PREC": "Accurate", "SIGMA": "0.100000", "file-type": "INCAR"}, "hash": "7832766191902810065318697082637125931223707139853332197283942939427247837486221458343202278722654890513381638599630489548206553855374557759437438595409739", "id": "MD_7832766191902810065318697"}
|
PO_1005294896444862067667862
|
10052948964448620676678620352557979131566143410658463071922254119469163625366421413645463815587508231828663996432885387980558577320291397725198287740570123
| 2025-04-16T21:17:32
|
DS_gh9s2sopu064_0
| 1
|
VASP
|
DFT-PBE
| -12.614556
|
[
[
0,
0,
0
]
] |
[
[
-0.1293801587725981,
-0.1280430028668632,
-0.0559849591772921
],
[
-0.1280430028668632,
-0.012045743639922186,
-0.07444093831585506
],
[
-0.0559849591772921,
-0.07444093831585506,
-0.04567621377703178
]
] | true
| null | null | null | null | null | 0
| 0
| null |
CO_7892144539332197966279912
|
7892144539332197966279912842154126863244050435966166695139736912600662040342726094133681534668347544460863790093085331113838582030531791407716230890980712
|
4649027143802051266637428305011776962508795083622296283438259216951023504112407513239086739925218923143849902499418830397197617713786314816845067119463169
|
[
[
2.94712602299,
0,
0
],
[
-0.526037653023,
3.38116163605,
0
],
[
1.16017301588,
1.60951396223,
1.60718885733
]
] |
[
[
0,
0,
0
]
] |
[
true,
true,
true
] |
W
|
W
|
A
|
[
"W"
] |
[
1
] |
[
74
] | 1
| 1
| 3
|
[
1,
1,
1
] |
[
"slice_sample"
] | null |
data/MD/8697/MD_7832766191902810065318697.json
|
data/MD/0237/MD_7940789923608474251760237.json
| null |
{"configuration_type": "slice_sample", "hash": "7940789923608474251760237604814968442006272925312225567157973028882216171000867096195651611048843836436221007456493621963660978614627133828894574272445958", "id": "MD_7940789923608474251760237"}
|
{"POTCAR": "PAW_PBE W_sv 04Sep2015", "input": {"EDIFF": "1.00e-06", "ENCUT": "500.000000", "GGA": "PE", "ISMEAR": 1, "KSPACING": "bulk: 0.150000; surface: 1 k-point along surface normal", "LASPH": ".TRUE.", "NELMIN": 4, "PREC": "Accurate", "SIGMA": "0.100000", "file-type": "INCAR"}, "hash": "7832766191902810065318697082637125931223707139853332197283942939427247837486221458343202278722654890513381638599630489548206553855374557759437438595409739", "id": "MD_7832766191902810065318697"}
|
PO_1005499697750878658988523
|
10054996977508786589885238399458498341247100808096685981845041760350662021925330511383872862529534995742594722030989765321073633216465045242091026741367461
| 2025-04-16T16:55:31
|
DS_gh9s2sopu064_0
| 1
|
VASP
|
DFT-PBE
| -12.954806
|
[
[
0,
0,
0
]
] |
[
[
-0.002763734692242809,
-0.00032699646418451924,
0.006182236503413027
],
[
-0.00032699646418451924,
-0.0051467325218468125,
-0.004570585511577073
],
[
0.006182236503413027,
-0.004570585511577073,
-0.001394316426168344
]
] | true
| null | null | null | null | null | 0
| 0
| null |
CO_4228619715450934064703697
|
4228619715450934064703697667536804494538720247474088528069139948422293990180275498143889176948949285847900752394274586442626428340183284643632973653492988
|
10447154013980907816341121544535295368568879367396325242205845389135706982947863167853728310520235936097277216532213302266736614431149404289655607786276424
|
[
[
3.18500025035,
0,
0
],
[
0,
3.1810265964,
0
],
[
1.60355396198,
1.58221433347,
1.59250011516
]
] |
[
[
0,
0,
0
]
] |
[
true,
true,
true
] |
W
|
W
|
A
|
[
"W"
] |
[
1
] |
[
74
] | 1
| 1
| 3
|
[
1,
1,
1
] |
[
"slice_sample"
] | null |
data/MD/8697/MD_7832766191902810065318697.json
|
data/MD/0237/MD_7940789923608474251760237.json
| null |
{"configuration_type": "slice_sample", "hash": "7940789923608474251760237604814968442006272925312225567157973028882216171000867096195651611048843836436221007456493621963660978614627133828894574272445958", "id": "MD_7940789923608474251760237"}
|
{"POTCAR": "PAW_PBE W_sv 04Sep2015", "input": {"EDIFF": "1.00e-06", "ENCUT": "500.000000", "GGA": "PE", "ISMEAR": 1, "KSPACING": "bulk: 0.150000; surface: 1 k-point along surface normal", "LASPH": ".TRUE.", "NELMIN": 4, "PREC": "Accurate", "SIGMA": "0.100000", "file-type": "INCAR"}, "hash": "7832766191902810065318697082637125931223707139853332197283942939427247837486221458343202278722654890513381638599630489548206553855374557759437438595409739", "id": "MD_7832766191902810065318697"}
|
PO_1005789077364641067371870
|
10057890773646410673718700439291355817265963920579846094240347047637724646951944293341611620672468450324535240113798142307326863579192094818258927861160257
| 2025-04-16T17:41:23
|
DS_gh9s2sopu064_0
| 1
|
VASP
|
DFT-PBE
| -1,507.145908
|
[
[
1.95322118,
0.727505,
0.47668506
],
[
-2.29379151,
1.91743369,
-1.00846378
],
[
1.39352849,
-2.09268001,
-1.82441013
],
[
0.10555565,
2.16023095,
1.2596221
],
[
7.59734428,
-2.8469409,
-0.78377552
],
[
0.01528704,
-0.59552585,
-1.25974644
],
[
-8.47774582,
-1.41581849,
-0.7159641
],
[
-1.1824387,
0.28169517,
-0.42778758
],
[
2.58415038,
0.0798262,
1.26102034
],
[
1.23187315,
-3.22427491,
-1.05815459
],
[
7.25684966,
0.79378734,
-3.22437783
],
[
-3.55166512,
-4.79147069,
-0.97074987
],
[
-1.21398565,
1.44742457,
2.97862968
],
[
-2.97934299,
2.53505276,
1.03366835
],
[
-0.13056304,
-1.09461129,
1.93763991
],
[
6.23029422,
-1.54621101,
1.49462858
],
[
1.01425732,
-1.76928746,
-3.09690036
],
[
2.52658669,
0.46291755,
0.77646083
],
[
-0.79890551,
-1.90713378,
1.69735359
],
[
-3.54922539,
3.56513497,
-0.23625952
],
[
-0.87936889,
-0.79685208,
2.27090778
],
[
3.03726985,
1.44802979,
-1.50243764
],
[
0.07483384,
-0.6074798,
-1.0081166
],
[
0.43890945,
-0.37366419,
0.90377501
],
[
-2.31288328,
-1.51568278,
-2.67305125
],
[
-0.55982151,
1.19299942,
-0.13894222
],
[
1.67963255,
0.31787623,
2.55250299
],
[
-0.99671907,
-4.18000409,
0.66792925
],
[
0.11988784,
0.45159664,
-0.3547961
],
[
-1.60872942,
-6.37820108,
-2.03677132
],
[
0.38758553,
0.35399147,
-1.80516751
],
[
-1.10501649,
2.87709074,
-0.25450298
],
[
1.97552558,
-0.05954531,
-1.55486511
],
[
0.31123315,
-0.05112753,
-0.70339416
],
[
1.21714368,
1.68096174,
0.19600689
],
[
-0.41974773,
0.97842318,
-0.76339007
],
[
-0.68708442,
2.62585984,
6.51660901
],
[
-2.26158271,
-1.2917805,
-0.09204751
],
[
1.5283643,
1.47728511,
1.53238882
],
[
8.90552292,
1.85227594,
0.13831886
],
[
-8.03961788,
-0.49075469,
-1.3820962
],
[
-0.6225911,
-1.10763312,
1.07696074
],
[
0.48299222,
1.686329,
3.68650158
],
[
2.4176704,
-1.61785177,
2.47191643
],
[
1.15366992,
1.96569352,
2.26254718
],
[
2.95941247,
5.21781067,
2.19376331
],
[
0.02190957,
-0.03035894,
0.46308765
],
[
-3.30585889,
-0.69512769,
-2.76577144
],
[
-0.61511684,
1.01684689,
-4.05248487
],
[
1.27799876,
-0.14698309,
0.20253624
],
[
-3.2816031,
1.81439801,
-2.43657112
],
[
0.37288673,
-1.91773684,
1.05546651
],
[
0.73577566,
0.1619086,
-1.6651222
],
[
-0.97367374,
1.10162122,
-0.84116826
],
[
0.33934738,
-1.53388795,
0.01393898
],
[
-1.20246103,
-0.47913216,
-0.12314854
],
[
-1.13763736,
-2.54022854,
0.52563405
],
[
-0.11933623,
1.72254685,
-8.69331985
],
[
-1.35986122,
-5.7420345,
-1.26259059
],
[
-1.98775512,
2.58263027,
1.77672083
],
[
-0.10224153,
1.75559238,
-1.40389811
],
[
-0.21112553,
1.20385228,
-0.62256369
],
[
4.06324899,
-2.90568637,
3.81692152
],
[
3.5783941,
1.40668955,
0.62291832
],
[
-1.32999908,
-2.13477051,
-0.48104119
],
[
2.25983322,
0.30440042,
-0.57262434
],
[
-1.71038785,
1.25565313,
-3.40975032
],
[
0.96187135,
-1.69489803,
0.47481146
],
[
0.80298685,
0.51863013,
1.11222767
],
[
1.42580304,
1.15439168,
0.73415965
],
[
-1.72172149,
4.22950341,
-1.57327257
],
[
-0.92343987,
-1.26193214,
-0.46645755
],
[
-1.34311637,
1.07594385,
3.1252522
],
[
0.29097187,
0.04989583,
0.25802072
],
[
-1.87800759,
1.32901319,
6.86645791
],
[
2.26152828,
-2.20355808,
2.43078705
],
[
-1.44406106,
1.05973281,
-0.72507823
],
[
-1.6757431,
-1.06239516,
1.04716543
],
[
2.41960819,
-0.13908841,
2.80000629
],
[
0.95281655,
1.23443035,
3.08830551
],
[
-1.89469446,
0.78901637,
1.32227152
],
[
0.47123412,
-0.77495302,
-0.48169686
],
[
2.07769978,
-2.76670245,
-0.81632822
],
[
-1.45546743,
0.19397733,
1.88175939
],
[
1.37408351,
-0.00406968,
0.91854618
],
[
-0.86862837,
-2.25101207,
-0.07581932
],
[
-7.25528346,
3.34787704,
-1.26449756
],
[
0.30517857,
0.22812609,
1.26702817
],
[
-2.27583545,
1.4313629,
-0.56849383
],
[
0.87620192,
-1.23619827,
0.07520782
],
[
2.21850528,
-0.50860764,
0.42743698
],
[
-1.38203441,
-0.92635524,
-4.42335347
],
[
0.37575104,
-0.01798601,
1.16986583
],
[
-0.66717638,
0.31664158,
0.19555945
],
[
1.30209383,
0.67614874,
-1.20902773
],
[
0.49362579,
-4.49430804,
-1.39873714
],
[
-0.71268293,
2.49732811,
-2.73002687
],
[
-3.60250798,
-0.26161604,
0.74746442
],
[
-2.64430507,
-2.49262274,
-1.23286477
],
[
-3.25479288,
0.80626448,
-0.17568281
],
[
0.86088307,
-2.99126951,
3.64093433
],
[
-0.86246839,
-1.03237785,
0.04665247
],
[
-0.17243764,
0.60510227,
0.9735892
],
[
1.43282632,
-0.40147277,
-0.83592869
],
[
1.19098101,
-0.85598505,
0.41534605
],
[
-0.79942557,
0.84341562,
-1.44173315
],
[
-0.61198592,
3.42936821,
-2.5029494
],
[
4.90175091,
0.47932434,
-2.66963384
],
[
-0.75763858,
-0.00762581,
-0.10008227
],
[
1.28753623,
-0.77953813,
-0.06388707
],
[
3.55945026,
-0.88707907,
-1.94501918
],
[
3.84379854,
2.09663052,
0.84176001
],
[
-1.46114356,
0.46266074,
-2.41005784
],
[
-1.42050614,
0.54990855,
-0.71537578
],
[
3.38518463,
-2.01722467,
-0.73510752
],
[
4.68666603,
3.44083443,
-1.0993115
],
[
-3.57556644,
1.25638822,
0.40077537
],
[
3.57602274,
-2.17267566,
1.85579954
],
[
-0.26530633,
-1.06565008,
-0.07168144
],
[
-0.74848421,
1.00202593,
-0.5529311
],
[
-0.89716666,
2.0599806,
1.31605441
],
[
-2.07340505,
1.74597473,
0.11513389
],
[
0.9564178,
-2.14404204,
0.82799653
],
[
-1.48447689,
-0.38074193,
-0.88979772
],
[
-2.87506709,
-0.30397839,
3.75044482
],
[
0.39962823,
0.14767549,
-0.2367571
],
[
-1.00519379,
1.41025107,
1.47405169
],
[
-4.92144765,
2.1252462,
-2.84611893
]
] |
[] | null | null | null | null | null | null | 9.097164
| 3.245664
| null |
CO_1116613706949403768249905
|
11166137069494037682499058441557019724694470589992779588062605950184393774885042892537583061781012543989647494392296186496116302695053158690491208817658515
|
11429388885465541901909540945040429930002612258162156854945819460480955765479865744339719139760592143436097689868203853716428102989237628272800788519579473
|
[
[
13.12,
0,
0
],
[
0,
13.12,
0
],
[
0,
0,
13.12
]
] |
[
[
0.830192,
4.12396,
5.7084
],
[
2.52695,
0.302028,
0.607034
],
[
5.47533,
3.73222,
5.68387
],
[
5.50919,
3.68587,
0.355164
],
[
-0.0941247,
3.00033,
0.0964354
],
[
5.52737,
1.10268,
0.402511
],
[
2.79335,
6.04653,
4.30325
],
[
5.96575,
0.860692,
5.7713
],
[
1.07752,
5.25387,
0.603149
],
[
3.53844,
4.71423,
2.25223
],
[
3.74663,
1.80426,
2.55156
],
[
1.94739,
0.660991,
3.33419
],
[
3.20131,
2.98611,
4.57087
],
[
1.53957,
2.97474,
2.22346
],
[
1.86029,
0.3388,
5.75789
],
[
5.00752,
6.0669,
4.43566
],
[
3.71334,
1.11896,
11.5902
],
[
1.79072,
5.22255,
8.33494
],
[
5.66076,
4.60774,
7.89629
],
[
5.63982,
1.52278,
8.4566
],
[
4.35677,
5.51552,
9.83824
],
[
1.14638,
4.33777,
11.2652
],
[
0.0413707,
3.36266,
8.52041
],
[
2.93144,
3.04883,
9.62071
],
[
6.48371,
5.87712,
11.7337
],
[
1.07239,
1.30098,
11.0226
],
[
0.775441,
0.936663,
8.00225
],
[
3.81276,
5.89306,
12.5052
],
[
5.60047,
2.90752,
10.8995
],
[
6.47203,
6.74243,
6.59116
],
[
3.0164,
2.48763,
7.23368
],
[
3.01073,
2.91013,
13.0626
],
[
0.0204039,
11.2284,
4.33356
],
[
5.95105,
11.2026,
5.8497
],
[
4.28084,
8.69304,
4.26527
],
[
1.74431,
6.89073,
6.39349
],
[
4.52857,
9.34286,
1.05664
],
[
1.90721,
8.897,
3.58502
],
[
0.521992,
7.63086,
1.52722
],
[
5.82271,
7.49876,
2.47389
],
[
3.71471,
7.09597,
2.00871
],
[
6.34072,
10.7546,
3.13757
],
[
1.56251,
10.8398,
1.86582
],
[
4.10988,
12.1678,
1.92492
],
[
2.51399,
9.48474,
5.93618
],
[
6.30369,
11.5942,
0.468216
],
[
4.07872,
12.3483,
4.49626
],
[
0.0672138,
9.8599,
0.338734
],
[
3.01438,
10.8703,
13.0126
],
[
3.62027,
12.7364,
7.34181
],
[
2.64735,
8.06602,
13.0668
],
[
0.918445,
11.9102,
11.6012
],
[
2.10117,
7.05021,
10.7376
],
[
3.80964,
7.61361,
8.53891
],
[
1.01682,
8.35563,
8.3649
],
[
4.78294,
10.6978,
8.59256
],
[
3.10929,
9.74325,
10.3663
],
[
5.52614,
10.154,
12.0769
],
[
5.32837,
7.97976,
12.1466
],
[
5.51556,
8.84882,
6.92437
],
[
3.00794,
12.162,
10.114
],
[
5.89461,
12.1676,
10.6926
],
[
1.33392,
11.1442,
7.90705
],
[
-0.201169,
9.23688,
10.4762
],
[
8.35443,
1.19514,
4.59951
],
[
7.78154,
2.61589,
0.980335
],
[
9.26532,
3.42567,
3.84723
],
[
6.82696,
5.08598,
2.61945
],
[
12.846,
5.9833,
3.43765
],
[
11.5145,
4.22213,
4.70189
],
[
11.6346,
5.91123,
0.938147
],
[
10.0518,
6.27762,
3.03662
],
[
7.23379,
0.0812939,
2.18208
],
[
12.9877,
1.75219,
5.02469
],
[
11.6594,
3.72734,
1.8675
],
[
12.2629,
1.43779,
2.44825
],
[
8.04743,
5.22867,
5.0271
],
[
9.79007,
1.35895,
2.30989
],
[
7.78508,
6.4166,
0.573367
],
[
10.5343,
2.0404,
5.66339
],
[
6.5682,
2.51092,
3.10342
],
[
11.1584,
1.36104,
0.0274748
],
[
7.97563,
4.07812,
12.0231
],
[
7.46749,
0.884779,
11.2958
],
[
8.05211,
1.81915,
9.16614
],
[
7.81458,
4.55771,
9.48164
],
[
10.6654,
3.78938,
12.7693
],
[
10.3089,
1.13365,
10.5891
],
[
12.7851,
5.839,
9.79919
],
[
8.8726,
0.0877421,
6.95842
],
[
8.99421,
5.52206,
7.36395
],
[
12.0533,
3.18073,
10.959
],
[
12.19,
5.60609,
6.96082
],
[
10.5358,
3.54581,
8.73566
],
[
11.0426,
0.890526,
8.24583
],
[
9.74347,
6.03469,
10.2314
],
[
8.21613,
2.764,
7.05268
],
[
9.08624,
0.104757,
13.043
],
[
8.97902,
11.4682,
1.90206
],
[
8.77002,
11.5726,
4.74328
],
[
10.7066,
10.1657,
4.28472
],
[
10.1795,
9.48505,
0.454272
],
[
11.011,
12.9534,
4.55493
],
[
8.68947,
8.72473,
3.16157
],
[
11.363,
8.53467,
2.50328
],
[
10.9761,
7.18496,
5.36912
],
[
6.85158,
8.39296,
4.80018
],
[
11.2756,
11.6197,
2.37914
],
[
12.9213,
9.03653,
6.02416
],
[
13.0707,
12.8663,
0.714343
],
[
7.15818,
9.24003,
1.06964
],
[
8.63706,
7.86568,
6.4078
],
[
12.4112,
12.0592,
9.79124
],
[
8.26518,
10.4261,
7.20964
],
[
10.8889,
11.8759,
12.1788
],
[
8.74861,
8.01456,
9.2032
],
[
10.7014,
9.76943,
9.98686
],
[
12.9728,
7.32536,
12.0318
],
[
11.4847,
7.96122,
8.24916
],
[
8.12083,
8.04689,
11.7464
],
[
10.6452,
7.47315,
11.8463
],
[
8.61293,
10.5485,
11.8545
],
[
6.67673,
12.5378,
8.08286
],
[
9.30648,
12.1196,
9.6321
],
[
6.71289,
6.873,
8.96909
],
[
10.7994,
10.468,
7.42762
],
[
6.99199,
9.70305,
9.36978
],
[
12.7745,
12.0645,
6.69732
]
] |
[
true,
true,
true
] |
W128
|
W
|
A
|
[
"W"
] |
[
1
] |
[
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74
] | 128
| 1
| 3
|
[
1,
1,
1
] |
[
"liquid"
] | null |
data/MD/8697/MD_7832766191902810065318697.json
|
data/MD/4823/MD_7046277910551426687104823.json
| null |
{"configuration_type": "liquid", "hash": "7046277910551426687104823649445143503536325762701958892980849489364988315928402978886083721660401235309521907645747642584220036939921183468316016243358440", "id": "MD_7046277910551426687104823"}
|
{"POTCAR": "PAW_PBE W_sv 04Sep2015", "input": {"EDIFF": "1.00e-06", "ENCUT": "500.000000", "GGA": "PE", "ISMEAR": 1, "KSPACING": "bulk: 0.150000; surface: 1 k-point along surface normal", "LASPH": ".TRUE.", "NELMIN": 4, "PREC": "Accurate", "SIGMA": "0.100000", "file-type": "INCAR"}, "hash": "7832766191902810065318697082637125931223707139853332197283942939427247837486221458343202278722654890513381638599630489548206553855374557759437438595409739", "id": "MD_7832766191902810065318697"}
|
PO_1005639264238877190332641
|
10056392642388771903326417320759514566366372122421172974173250634409492575414017932542172153739042311372738983183752296838156480736750823782255040464326448
| 2025-04-16T20:31:48
|
DS_gh9s2sopu064_0
| 1
|
VASP
|
DFT-PBE
| -12.850774
|
[
[
0,
0,
0
]
] |
[
[
0.11567830324924125,
-0.02014251485195123,
0.025271722476960568
],
[
-0.02014251485195123,
0.014653818483676384,
0.046715880495387455
],
[
0.025271722476960568,
0.046715880495387455,
0.10280863977869296
]
] | true
| null | null | null | null | null | 0
| 0
| null |
CO_4216489323463627427538927
|
4216489323463627427538927466138607501661630625716624862069051808986661903098412920627800504733980040771398985268074330817259993007034727953302004490534043
|
779607285707903790744351735025460484355437428447723354887198830049518889364202213444099817309509209930206803200080423708560031862994696740944286172115123
|
[
[
3.31431814995,
0,
0
],
[
-0.0790686277104,
3.11602974922,
0
],
[
1.6588467393,
1.6591588903,
1.64547489764
]
] |
[
[
0,
0,
0
]
] |
[
true,
true,
true
] |
W
|
W
|
A
|
[
"W"
] |
[
1
] |
[
74
] | 1
| 1
| 3
|
[
1,
1,
1
] |
[
"slice_sample"
] | null |
data/MD/8697/MD_7832766191902810065318697.json
|
data/MD/0237/MD_7940789923608474251760237.json
| null |
{"configuration_type": "slice_sample", "hash": "7940789923608474251760237604814968442006272925312225567157973028882216171000867096195651611048843836436221007456493621963660978614627133828894574272445958", "id": "MD_7940789923608474251760237"}
|
{"POTCAR": "PAW_PBE W_sv 04Sep2015", "input": {"EDIFF": "1.00e-06", "ENCUT": "500.000000", "GGA": "PE", "ISMEAR": 1, "KSPACING": "bulk: 0.150000; surface: 1 k-point along surface normal", "LASPH": ".TRUE.", "NELMIN": 4, "PREC": "Accurate", "SIGMA": "0.100000", "file-type": "INCAR"}, "hash": "7832766191902810065318697082637125931223707139853332197283942939427247837486221458343202278722654890513381638599630489548206553855374557759437438595409739", "id": "MD_7832766191902810065318697"}
|
PO_4944161096283691352384422
|
494416109628369135238442250585005055110100467985674799587880188183049187762232424756733730125411290457418921043293245488797801907879122770739380402200722
| 2025-04-16T22:04:30
|
DS_gh9s2sopu064_0
| 1
|
VASP
|
DFT-PBE
| -12.921605
|
[
[
0,
0,
0
]
] |
[
[
0.07880815983764718,
-0.023802272829966276,
0.003594478146321014
],
[
-0.023802272829966276,
0.06367427113604215,
-0.021138499058313137
],
[
0.003594478146321014,
-0.021138499058313137,
0.026240401154472907
]
] | true
| null | null | null | null | null | 0
| 0
| null |
CO_6791092247178961936865735
|
6791092247178961936865735755170193521879961520233788658538087459295491455152197706932738620822843214752128600727688980501116498566949351409022074677239164
|
8797978253344484137404391491046442523475021178029243821118824543830533521806541169354679454989773858977456231766894032440420375237597507665452033490414447
|
[
[
3.26059843504,
0,
0
],
[
-0.0961500903042,
3.23260606758,
0
],
[
1.5940694423,
1.56994496938,
1.58472610208
]
] |
[
[
0,
0,
0
]
] |
[
true,
true,
true
] |
W
|
W
|
A
|
[
"W"
] |
[
1
] |
[
74
] | 1
| 1
| 3
|
[
1,
1,
1
] |
[
"slice_sample"
] | null |
data/MD/8697/MD_7832766191902810065318697.json
|
data/MD/0237/MD_7940789923608474251760237.json
| null |
{"configuration_type": "slice_sample", "hash": "7940789923608474251760237604814968442006272925312225567157973028882216171000867096195651611048843836436221007456493621963660978614627133828894574272445958", "id": "MD_7940789923608474251760237"}
|
{"POTCAR": "PAW_PBE W_sv 04Sep2015", "input": {"EDIFF": "1.00e-06", "ENCUT": "500.000000", "GGA": "PE", "ISMEAR": 1, "KSPACING": "bulk: 0.150000; surface: 1 k-point along surface normal", "LASPH": ".TRUE.", "NELMIN": 4, "PREC": "Accurate", "SIGMA": "0.100000", "file-type": "INCAR"}, "hash": "7832766191902810065318697082637125931223707139853332197283942939427247837486221458343202278722654890513381638599630489548206553855374557759437438595409739", "id": "MD_7832766191902810065318697"}
|
PO_4940559261793349569146887
|
494055926179334956914688728007755513593819579960103833901601259454015238503930416511615601029450240605676279778862260721232916283906373534231576346348636
| 2025-04-16T21:14:40
|
DS_gh9s2sopu064_0
| 1
|
VASP
|
DFT-PBE
| -680.241124
|
[
[
0.17834503,
-0.21195901,
-0.05248046
],
[
-0.25492559,
-0.73205439,
-0.21782545
],
[
1.86378116,
1.0063087,
0.00637195
],
[
0.62304665,
0.1801301,
2.06275895
],
[
1.19415189,
-0.46679568,
0.80377146
],
[
-0.20774484,
-0.48898015,
-0.80044193
],
[
1.71491761,
-1.11721129,
-0.13046322
],
[
-0.45880385,
-1.20394384,
0.68495435
],
[
0.70365222,
0.23076389,
-0.00215729
],
[
-1.11182413,
-0.3177116,
-0.13784312
],
[
0.49451158,
-0.37071219,
-0.46957605
],
[
1.08948986,
2.14449521,
-0.68676142
],
[
0.20008292,
-0.28976557,
-0.92595171
],
[
-0.10650102,
1.12006765,
0.40147719
],
[
1.66521078,
-0.92666514,
-0.85344309
],
[
-0.17536903,
1.07218505,
0.01673385
],
[
0.39558782,
-0.64882622,
-0.05579495
],
[
-0.09662454,
-0.96252717,
-0.46348967
],
[
-1.43841439,
1.28442719,
0.79480673
],
[
-0.9102786,
-1.04911406,
0.06482453
],
[
-0.43840203,
0.97826389,
0.15224916
],
[
0.18444258,
0.39325729,
-0.36937307
],
[
-0.94167187,
1.10482536,
0.34198503
],
[
-0.343295,
0.96224323,
0.07226046
],
[
-0.56459214,
-0.78419992,
0.83716704
],
[
-0.03460107,
-0.42417036,
-0.4315363
],
[
-0.22477672,
0.2691428,
-0.72413462
],
[
-1.27819614,
-0.50170466,
0.17819868
],
[
-0.83309543,
-1.00548335,
-0.49173631
],
[
0.13363652,
0.04747048,
0.80850636
],
[
-1.51379441,
-0.80511328,
-0.6240338
],
[
-0.27145516,
0.64229824,
0.68892724
],
[
0.64021731,
-0.3636954,
0.55898982
],
[
-0.53795971,
1.01459741,
0.91049856
],
[
-1.32727133,
-1.39329624,
-0.64460905
],
[
1.14567792,
-0.40255709,
-0.97614911
],
[
-1.1675675,
0.72365784,
-0.01770238
],
[
0.84949719,
0.31894112,
0.69101147
],
[
-0.68861416,
2.63629742,
0.26900747
],
[
1.98309107,
-0.65411892,
-0.89978307
],
[
-0.66015255,
0.07880598,
-0.05487477
],
[
1.57672814,
-0.16417503,
-0.91872843
],
[
-0.81932825,
-0.84528741,
0.30083865
],
[
1.62657451,
-0.38709587,
0.84450793
],
[
-0.45808311,
0.52508835,
0.12877742
],
[
1.18861508,
-0.34222623,
0.30845646
],
[
-2.31766544,
-0.07006811,
-1.95128536
],
[
1.80040515,
0.00359895,
-0.14332195
],
[
-0.05365616,
-0.27317058,
-0.08587566
],
[
-0.68295024,
1.68960041,
0.71876258
],
[
-1.77157893,
-1.19079877,
0.34576523
],
[
0.46911851,
0.12595352,
1.12353441
],
[
-0.03158812,
-0.15899258,
-0.98577073
]
] |
[] | null | null | null | null | null | null | 3.030511
| 1.377648
| null |
CO_4585976683476206143709101
|
4585976683476206143709101823349199851651446505671555238340258460492992312173735807048475361965928988636836865152952272513856878079617611064623708740550697
|
9243659022128402729532571832923698806027934855720069112253804074316273353960298743277980639046198590849281170945290073438957126952933778159355461638861702
|
[
[
9.50953729054,
0,
0
],
[
0,
9.50953729054,
0
],
[
0,
0,
9.50953729054
]
] |
[
[
1.60084062,
1.62084396,
1.58227596
],
[
0.02843471,
0.02493456,
3.13131079
],
[
1.48993484,
1.5454376,
4.75282175
],
[
-0.08655689,
-0.02656099,
6.27126553
],
[
1.50091718,
1.6175513,
7.87610723
],
[
0.03448675,
3.15787161,
0.04924802
],
[
1.53291671,
4.82741326,
1.58938675
],
[
0.01244615,
3.21256676,
3.13226895
],
[
1.57242721,
4.73027088,
4.75815245
],
[
0.04981359,
3.16377349,
6.34991416
],
[
1.60872617,
4.79179593,
7.95308301
],
[
-0.0619675,
6.28013514,
0.06005798
],
[
1.58542248,
7.97660913,
1.65059701
],
[
0.01497995,
6.29668917,
3.16750953
],
[
1.49180715,
7.94065167,
4.82351942
],
[
-0.00248586,
6.27176841,
6.37513857
],
[
1.49430931,
8.02053418,
7.98171308
],
[
3.12504501,
0.06993908,
0.02900279
],
[
4.82684169,
1.54132747,
1.53930563
],
[
3.20098298,
0.06478165,
3.17199495
],
[
4.76141559,
1.52855441,
4.73547816
],
[
3.10017833,
-0.02953722,
6.36880324
],
[
4.79089365,
1.55855095,
7.90275039
],
[
3.1853392,
3.13401134,
-0.02231922
],
[
4.74595427,
4.80155473,
1.51913176
],
[
3.16448446,
3.19814723,
3.18449669
],
[
4.78062,
4.72633511,
4.7645868
],
[
3.2528049,
3.18049748,
6.33629732
],
[
4.82158967,
4.83851962,
7.93062824
],
[
3.12133194,
6.40574163,
-0.0690433
],
[
4.8216143,
7.9658617,
1.62558893
],
[
3.18478504,
6.33200322,
3.11397506
],
[
4.70205974,
7.92273359,
4.71946375
],
[
3.19117894,
6.30120742,
6.27797317
],
[
4.79036499,
8.01997627,
7.96623447
],
[
6.33673745,
0.02908615,
0.05540468
],
[
8.04568348,
1.52022743,
1.55076411
],
[
6.32729973,
-0.05359824,
3.14080483
],
[
7.91466008,
1.42785331,
4.70872758
],
[
6.24004456,
0.01171236,
6.39143233
],
[
7.97603332,
1.57479683,
7.95019792
],
[
6.28216216,
3.18369625,
0.03505747
],
[
7.94328163,
4.76282658,
1.5823008
],
[
6.26304837,
3.14279877,
3.10493362
],
[
7.94928326,
4.66754364,
4.7564631
],
[
6.32862516,
3.16966185,
6.33223418
],
[
8.0447081,
4.73499583,
8.04656859
],
[
6.25084831,
6.38217443,
0.00264195
],
[
7.9604499,
7.94808104,
1.58375408
],
[
6.40281828,
6.23028695,
3.12275565
],
[
7.99078871,
7.92295699,
4.72120885
],
[
6.35109149,
6.35605187,
6.26618857
],
[
7.92309271,
7.94095517,
8.01443666
]
] |
[
true,
true,
true
] |
W53
|
W
|
A
|
[
"W"
] |
[
1
] |
[
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74
] | 53
| 1
| 3
|
[
1,
1,
1
] |
[
"vacancy"
] | null |
data/MD/8697/MD_7832766191902810065318697.json
|
data/MD/3010/MD_5234734523757151295413010.json
| null |
{"configuration_type": "vacancy", "hash": "5234734523757151295413010482029462867436446709857479252024309489022509131683183788308134568555094809355023219042248906648830060562397704652111951575489421", "id": "MD_5234734523757151295413010"}
|
{"POTCAR": "PAW_PBE W_sv 04Sep2015", "input": {"EDIFF": "1.00e-06", "ENCUT": "500.000000", "GGA": "PE", "ISMEAR": 1, "KSPACING": "bulk: 0.150000; surface: 1 k-point along surface normal", "LASPH": ".TRUE.", "NELMIN": 4, "PREC": "Accurate", "SIGMA": "0.100000", "file-type": "INCAR"}, "hash": "7832766191902810065318697082637125931223707139853332197283942939427247837486221458343202278722654890513381638599630489548206553855374557759437438595409739", "id": "MD_7832766191902810065318697"}
|
PO_4943629196971808643962279
|
494362919697180864396227917548150819037285557779796986552058370084945443815988713357974797850515621538042135545090441060878396870149230749635218755335680
| 2025-04-16T18:47:56
|
DS_gh9s2sopu064_0
| 1
|
VASP
|
DFT-PBE
| -12.756097
|
[
[
0,
0,
0
]
] |
[
[
0.039785502554849014,
0.07244988774203225,
-0.10545789757947198
],
[
0.07244988774203225,
0.009947505844958003,
0.07740057383199803
],
[
-0.10545789757947198,
0.07740057383199803,
0.06280094708299509
]
] | true
| null | null | null | null | null | 0
| 0
| null |
CO_5341372038090485007642664
|
5341372038090485007642664649246722022003496629010814663589469027649426403364268916750729575289313386266030242268754658131654364145015796886419599628893446
|
10209145166100136579769891870869534329202314838662654049657952038664262046131684175111682434030957178982519823664392206911260139871663146387814088140872554
|
[
[
3.19428030116,
0,
0
],
[
0.243804215217,
3.17129143261,
0
],
[
1.54209918902,
1.67654892885,
1.65378211402
]
] |
[
[
0,
0,
0
]
] |
[
true,
true,
true
] |
W
|
W
|
A
|
[
"W"
] |
[
1
] |
[
74
] | 1
| 1
| 3
|
[
1,
1,
1
] |
[
"slice_sample"
] | null |
data/MD/8697/MD_7832766191902810065318697.json
|
data/MD/0237/MD_7940789923608474251760237.json
| null |
{"configuration_type": "slice_sample", "hash": "7940789923608474251760237604814968442006272925312225567157973028882216171000867096195651611048843836436221007456493621963660978614627133828894574272445958", "id": "MD_7940789923608474251760237"}
|
{"POTCAR": "PAW_PBE W_sv 04Sep2015", "input": {"EDIFF": "1.00e-06", "ENCUT": "500.000000", "GGA": "PE", "ISMEAR": 1, "KSPACING": "bulk: 0.150000; surface: 1 k-point along surface normal", "LASPH": ".TRUE.", "NELMIN": 4, "PREC": "Accurate", "SIGMA": "0.100000", "file-type": "INCAR"}, "hash": "7832766191902810065318697082637125931223707139853332197283942939427247837486221458343202278722654890513381638599630489548206553855374557759437438595409739", "id": "MD_7832766191902810065318697"}
|
PO_4945059969949202515799550
|
4945059969949202515799550420625035215349898568435098875212198551040738937799666342772266627034843144046590540635677101749072502586717425617949602083892995
| 2025-04-16T21:43:25
|
DS_gh9s2sopu064_0
| 1
|
VASP
|
DFT-PBE
| -149.918518
|
[
[
0.18443535,
-0.20605303,
-0.17388436
],
[
1.02173701,
0.12274779,
0.97015547
],
[
-0.67239076,
0.11346792,
-0.35580391
],
[
-0.54217582,
0.26795712,
-0.37588318
],
[
0.32783563,
-0.04955031,
0.53247374
],
[
-0.28330715,
-0.00456393,
-0.54925296
],
[
-0.39746029,
0.18210718,
-0.44940158
],
[
0.02149293,
0.13544831,
0.4778401
],
[
-0.54610677,
-0.03955468,
-0.29160458
],
[
-0.66279831,
-0.41465004,
-0.06160473
],
[
0.8361503,
-0.52465755,
0.65850104
],
[
0.71258788,
0.41730122,
-0.38153506
]
] |
[] | null | null | null | null | null | null | 1.41429
| 0.757702
| null |
CO_3967137361741704606413364
|
3967137361741704606413364455840858774528169386643038582896810777153394266934674577603054525727231557646533541189407628600353320538533048235294796916946054
|
515191110915395474529570080236727957248502668970403744578404079895441813776007225606364381999524391911590920254258265812242060620664920530334803897805576
|
[
[
25.6173740443,
0,
0
],
[
0,
2.75828859849,
0
],
[
0,
0,
4.50426548437
]
] |
[
[
0.16355531,
-0.05481351,
-0.02723278
],
[
5.17670644,
0.88820898,
-0.04674761
],
[
2.62113495,
1.83318314,
-0.0047825
],
[
3.9127178,
-0.03969676,
2.25082166
],
[
1.25752642,
0.89556901,
2.19383632
],
[
6.51167542,
1.82938996,
2.27917443
],
[
7.82126654,
0.02360867,
0.03082002
],
[
13.03025458,
0.92017901,
0.00090693
],
[
10.45035166,
1.87020923,
0.02559014
],
[
11.72670523,
0.01633258,
2.2714301
],
[
9.05026265,
0.9907264,
2.2377553
],
[
14.09563555,
1.86025669,
2.30122644
]
] |
[
true,
true,
true
] |
W12
|
W
|
A
|
[
"W"
] |
[
1
] |
[
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74
] | 12
| 1
| 3
|
[
1,
1,
1
] |
[
"surface_112"
] | null |
data/MD/8697/MD_7832766191902810065318697.json
|
data/MD/0749/MD_7993757361121601531280749.json
| null |
{"configuration_type": "surface_112", "hash": "7993757361121601531280749589477986331944235227642691071623083504298798636090840042477615102866524359536993131537252341830819933180157184343254148377328148", "id": "MD_7993757361121601531280749"}
|
{"POTCAR": "PAW_PBE W_sv 04Sep2015", "input": {"EDIFF": "1.00e-06", "ENCUT": "500.000000", "GGA": "PE", "ISMEAR": 1, "KSPACING": "bulk: 0.150000; surface: 1 k-point along surface normal", "LASPH": ".TRUE.", "NELMIN": 4, "PREC": "Accurate", "SIGMA": "0.100000", "file-type": "INCAR"}, "hash": "7832766191902810065318697082637125931223707139853332197283942939427247837486221458343202278722654890513381638599630489548206553855374557759437438595409739", "id": "MD_7832766191902810065318697"}
|
PO_1005871934476662351125412
|
10058719344766623511254121713353989077711300543724225231103954307647864644514037285221901470547208948101479061206661596313085294990889084726432057926123358
| 2025-04-16T20:32:45
|
DS_gh9s2sopu064_0
| 1
|
VASP
|
DFT-PBE
| -25.205901
|
[
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
0.15405349411277688,
0.006342282266569987,
0.04210255774829178
],
[
0.006342282266569987,
-0.042159990835592194,
-0.011081459321958307
],
[
0.04210255774829178,
-0.011081459321958307,
0.14621047132303128
]
] | true
| null | null | null | null | null | 0
| 0
| null |
CO_4505292975963931197796482
|
4505292975963931197796482197032788781416722614624901438163753890880698913758817222401692625151132801837260891789946790890665332376180379645897353577582767
|
8245829123806708201312876686227618113867511766751143914934855239967322330926616317294645651973115652957506088360197684135787234680983040681728880539133241
|
[
[
3.46838311363,
-0.00296558492516,
0.122926180303
],
[
-0.0165792651084,
2.92124065898,
-0.136130204845
],
[
0.122412984153,
-0.0440967352376,
3.43722205992
]
] |
[
[
0,
0,
0
],
[
1.78710842,
1.43708917,
1.71200902
]
] |
[
true,
true,
true
] |
W2
|
W
|
A
|
[
"W"
] |
[
1
] |
[
74,
74
] | 2
| 1
| 3
|
[
1,
1,
1
] |
[
"bcc_distorted"
] | null |
data/MD/8697/MD_7832766191902810065318697.json
|
data/MD/7781/MD_9319549970378023349687781.json
| null |
{"configuration_type": "bcc_distorted", "hash": "9319549970378023349687781987856218912743726002575544524059222943706411868747729309398918570357811850777050636974140271241076158066208886341758031349401701", "id": "MD_9319549970378023349687781"}
|
{"POTCAR": "PAW_PBE W_sv 04Sep2015", "input": {"EDIFF": "1.00e-06", "ENCUT": "500.000000", "GGA": "PE", "ISMEAR": 1, "KSPACING": "bulk: 0.150000; surface: 1 k-point along surface normal", "LASPH": ".TRUE.", "NELMIN": 4, "PREC": "Accurate", "SIGMA": "0.100000", "file-type": "INCAR"}, "hash": "7832766191902810065318697082637125931223707139853332197283942939427247837486221458343202278722654890513381638599630489548206553855374557759437438595409739", "id": "MD_7832766191902810065318697"}
|
PO_1006196954214078852714612
|
10061969542140788527146124982708500268207299172938655881556182235460200291684929271251734131823481304678523531385372414252768595575986520862085974640457083
| 2025-04-16T15:43:17
|
DS_gh9s2sopu064_0
| 1
|
VASP
|
DFT-PBE
| -24.321168
|
[
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-0.5212472840492065,
0.027436529511979446,
-0.17681886532475127
],
[
0.027436529511979446,
-0.6094930692845411,
0.04006189266955542
],
[
-0.17681886532475127,
0.04006189266955542,
-0.5612419042345814
]
] | true
| null | null | null | null | null | 0
| 0
| null |
CO_2086171024042619707027709
|
2086171024042619707027709708626736065894702519647934100612245049612300663631467028149708909873117775869400478230390186260650605002998034168989839648166138
|
4190240814252715576285478492474609909979458539068127390957333296107986502322829505310927038558084344788745194922654466524987532238326430805341419020144902
|
[
[
3.04288877428,
0.122794587316,
-0.27147588323
],
[
-0.111529519814,
2.94382671389,
0.244439349236
],
[
-0.0305277506313,
-0.154893162551,
2.96290446507
]
] |
[
[
0,
0,
0
],
[
1.45041575,
1.45586407,
1.46793397
]
] |
[
true,
true,
true
] |
W2
|
W
|
A
|
[
"W"
] |
[
1
] |
[
74,
74
] | 2
| 1
| 3
|
[
1,
1,
1
] |
[
"bcc_distorted"
] | null |
data/MD/8697/MD_7832766191902810065318697.json
|
data/MD/7781/MD_9319549970378023349687781.json
| null |
{"configuration_type": "bcc_distorted", "hash": "9319549970378023349687781987856218912743726002575544524059222943706411868747729309398918570357811850777050636974140271241076158066208886341758031349401701", "id": "MD_9319549970378023349687781"}
|
{"POTCAR": "PAW_PBE W_sv 04Sep2015", "input": {"EDIFF": "1.00e-06", "ENCUT": "500.000000", "GGA": "PE", "ISMEAR": 1, "KSPACING": "bulk: 0.150000; surface: 1 k-point along surface normal", "LASPH": ".TRUE.", "NELMIN": 4, "PREC": "Accurate", "SIGMA": "0.100000", "file-type": "INCAR"}, "hash": "7832766191902810065318697082637125931223707139853332197283942939427247837486221458343202278722654890513381638599630489548206553855374557759437438595409739", "id": "MD_7832766191902810065318697"}
|
PO_1006428461897751275072394
|
10064284618977512750723940892834313733264720948816775327800891824857219133105945287080550252274713633733800544142909116294824998741289141486002678974853769
| 2025-04-16T21:09:01
|
DS_gh9s2sopu064_0
| 1
|
VASP
|
DFT-PBE
| -681.578428
|
[
[
-1.62758801,
-0.1571723,
0.1449382
],
[
-0.38510852,
0.51520005,
0.63148885
],
[
-0.05994201,
0.89496665,
0.74684481
],
[
-0.92259538,
-0.8208081,
-0.42345014
],
[
-0.34827981,
0.40816783,
0.68735286
],
[
-0.07801193,
-0.43978695,
-0.47325537
],
[
-0.05646376,
0.01028392,
0.91450246
],
[
-0.27383872,
-0.16054266,
-0.35856788
],
[
0.77419921,
-0.25013068,
0.16331492
],
[
-1.03646853,
-0.94870779,
-0.97659857
],
[
1.25999962,
-0.11356639,
-0.1851618
],
[
-0.32129758,
-1.19967647,
1.45819948
],
[
0.1804317,
-0.57856741,
-0.7856978
],
[
-0.6651799,
1.37279799,
-0.7964952
],
[
0.76101485,
0.44808841,
0.20652761
],
[
-0.89123507,
0.29176402,
0.54306627
],
[
1.20413328,
1.49952412,
-0.25696737
],
[
0.52454812,
0.20952348,
-0.38379362
],
[
0.26352832,
0.75874329,
1.70446437
],
[
-0.08023425,
-0.43618613,
-0.62780888
],
[
0.41400399,
-0.02275521,
-0.55789101
],
[
-0.12313081,
-1.07422738,
-0.67066263
],
[
0.53316399,
0.88352536,
-0.00862613
],
[
-0.53431176,
0.42153916,
-0.58671427
],
[
-0.1439258,
-0.39920418,
0.56325247
],
[
-0.53894112,
-0.66109127,
-0.41247277
],
[
0.05489208,
1.25872205,
0.09898395
],
[
-0.4789767,
-0.33758254,
0.07618097
],
[
0.44877741,
0.03023366,
0.32306842
],
[
-0.10069119,
-1.37831005,
-0.01535666
],
[
0.64889332,
-0.78716435,
0.04293443
],
[
0.17113466,
0.54708988,
-0.30543809
],
[
0.09641037,
-0.71774249,
0.73401177
],
[
-0.36726128,
-0.50649764,
0.25087859
],
[
0.2652738,
0.11751145,
-0.91159163
],
[
-0.10482896,
0.49131202,
-0.5256148
],
[
0.74732254,
-0.65567258,
0.07637867
],
[
0.25489498,
0.90093286,
-0.60816006
],
[
0.58397255,
0.32600954,
-0.07870672
],
[
-0.76444074,
0.1579662,
-0.15045649
],
[
0.23663409,
0.07241701,
-0.22867009
],
[
-0.71326258,
-0.167897,
0.58651527
],
[
-0.06355674,
-0.26788679,
0.27686473
],
[
-0.39149375,
0.68373789,
0.52755626
],
[
0.25038971,
0.36265298,
-0.58479099
],
[
0.39179813,
0.23487412,
0.64502301
],
[
-0.0173997,
0.61916442,
-0.58750747
],
[
0.12325697,
0.36942778,
-0.28337334
],
[
0.69044306,
-0.86473065,
0.56441293
],
[
-0.52492969,
0.10097808,
-0.67633591
],
[
0.44709679,
-1.64341418,
-0.18231401
],
[
0.06072933,
0.12408376,
-0.03332012
],
[
0.22645143,
0.47808323,
0.70903852
]
] |
[] | null | null | null | null | null | null | 1.940243
| 0.980134
| null |
CO_1161319630011932125605932
|
1161319630011932125605932786483036702545764679023749447714402454661320295893023571983783541073028193916389497302644800466371048988720504475224539195115015
|
2661235767533622670629147721083922595741783410132973535445830408174063783951691617713083968847725226616767677082340290436691653001336549623357150478550315
|
[
[
9.53337495826,
0,
0
],
[
0,
9.53337495826,
0
],
[
0,
0,
9.53337395685
]
] |
[
[
1.69119816,
1.61412172,
1.56988657
],
[
0.00270213,
-0.01024338,
3.1131719
],
[
1.59937779,
1.55794406,
4.724189
],
[
0.0516432,
0.06380963,
6.39402913
],
[
1.60361006,
1.56727088,
7.94301545
],
[
0.03040827,
3.20070846,
0.04593409
],
[
1.6127306,
4.79616878,
1.53205551
],
[
0.03179142,
3.15661749,
3.19527134
],
[
1.57041915,
4.75465706,
4.75693544
],
[
0.06911315,
3.2216698,
6.43599936
],
[
1.53790608,
4.79119665,
7.96117187
],
[
-0.02329941,
6.4660242,
-0.06771799
],
[
1.52749614,
8.00484559,
1.63653605
],
[
0.02146706,
6.26935097,
3.2038679
],
[
1.53665095,
7.92105666,
4.75760401
],
[
0.0237942,
6.34812644,
6.30661662
],
[
1.48039691,
7.89805135,
7.95706837
],
[
3.09008282,
-0.01940906,
0.02548134
],
[
4.77323116,
1.53905728,
1.48140844
],
[
3.17279393,
0.02850569,
3.22177751
],
[
4.74873256,
1.57353054,
4.79673441
],
[
3.17227623,
0.04934045,
6.41125128
],
[
4.74316154,
1.52407728,
7.94673404
],
[
3.22617961,
3.17650465,
0.01467213
],
[
4.79845537,
4.79977811,
1.54889125
],
[
3.2384759,
3.21040231,
3.1804782
],
[
4.78155753,
4.68912232,
4.74901861
],
[
3.20002071,
3.20360692,
6.3645494
],
[
4.73018935,
4.77085929,
7.92030325
],
[
3.15173404,
6.45251688,
0.00810439
],
[
4.7059348,
7.97973847,
1.61390133
],
[
3.17692938,
6.32979955,
3.19289117
],
[
4.74709869,
7.97271794,
4.75086111
],
[
3.18827319,
6.39997383,
6.33831436
],
[
4.72664092,
7.93306513,
7.99284776
],
[
6.37053088,
-0.04240193,
0.01531761
],
[
7.93250111,
1.61713919,
1.56034627
],
[
6.33017631,
-0.04776576,
3.20549443
],
[
7.93047273,
1.57612966,
4.77387088
],
[
6.40014555,
-0.01496314,
6.39058621
],
[
7.97270461,
1.55480733,
7.99371626
],
[
6.40232082,
3.17219007,
-0.06370574
],
[
7.96446176,
4.80122841,
1.58177676
],
[
6.3909034,
3.1037804,
3.10829822
],
[
7.93673053,
4.71874645,
4.81074645
],
[
6.3482926,
3.12467263,
6.32798373
],
[
7.93535218,
4.72534381,
7.97264632
],
[
6.34141837,
6.34369949,
0.01852398
],
[
7.91426106,
8.01863458,
1.54355331
],
[
6.40122049,
6.34082109,
3.22388601
],
[
7.92464654,
8.03667146,
4.77079271
],
[
6.34605028,
6.33005744,
6.35906335
],
[
7.91957364,
7.90757636,
7.88417911
]
] |
[
true,
true,
true
] |
W53
|
W
|
A
|
[
"W"
] |
[
1
] |
[
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74
] | 53
| 1
| 3
|
[
1,
1,
1
] |
[
"vacancy"
] | null |
data/MD/8697/MD_7832766191902810065318697.json
|
data/MD/3010/MD_5234734523757151295413010.json
| null |
{"configuration_type": "vacancy", "hash": "5234734523757151295413010482029462867436446709857479252024309489022509131683183788308134568555094809355023219042248906648830060562397704652111951575489421", "id": "MD_5234734523757151295413010"}
|
{"POTCAR": "PAW_PBE W_sv 04Sep2015", "input": {"EDIFF": "1.00e-06", "ENCUT": "500.000000", "GGA": "PE", "ISMEAR": 1, "KSPACING": "bulk: 0.150000; surface: 1 k-point along surface normal", "LASPH": ".TRUE.", "NELMIN": 4, "PREC": "Accurate", "SIGMA": "0.100000", "file-type": "INCAR"}, "hash": "7832766191902810065318697082637125931223707139853332197283942939427247837486221458343202278722654890513381638599630489548206553855374557759437438595409739", "id": "MD_7832766191902810065318697"}
|
PO_1004670475572409251263150
|
10046704755724092512631503020612844063953265499044103651804260694181300599506726078162655669196046647275134503781497342108565490976250487086825526653317772
| 2025-04-16T17:45:01
|
DS_gh9s2sopu064_0
| 1
|
VASP
|
DFT-PBE
| -12.870215
|
[
[
0,
0,
0
]
] |
[
[
-0.12456951825902342,
0.025545490321395165,
0.006547719804289137
],
[
0.025545490321395165,
0.037753426060817885,
0.03863127520784101
],
[
0.006547719804289137,
0.03863127520784101,
-0.04849794126993642
]
] | true
| null | null | null | null | null | 0
| 0
| null |
CO_1011347062466085266075572
|
1011347062466085266075572163531262570741370762101850106095360143396254504894229627734725216743410353913341901856966377523686640667130503598599465642353523
|
1278113399345487186499805859810466506141411716727058612261046962568913512531499523275318611168492857192586316848976828074440292794999160889683248513985161
|
[
[
3.04022848763,
0,
0
],
[
0.0939983202957,
3.31451263472,
0
],
[
1.58796688063,
1.7242330467,
1.57445608266
]
] |
[
[
0,
0,
0
]
] |
[
true,
true,
true
] |
W
|
W
|
A
|
[
"W"
] |
[
1
] |
[
74
] | 1
| 1
| 3
|
[
1,
1,
1
] |
[
"slice_sample"
] | null |
data/MD/8697/MD_7832766191902810065318697.json
|
data/MD/0237/MD_7940789923608474251760237.json
| null |
{"configuration_type": "slice_sample", "hash": "7940789923608474251760237604814968442006272925312225567157973028882216171000867096195651611048843836436221007456493621963660978614627133828894574272445958", "id": "MD_7940789923608474251760237"}
|
{"POTCAR": "PAW_PBE W_sv 04Sep2015", "input": {"EDIFF": "1.00e-06", "ENCUT": "500.000000", "GGA": "PE", "ISMEAR": 1, "KSPACING": "bulk: 0.150000; surface: 1 k-point along surface normal", "LASPH": ".TRUE.", "NELMIN": 4, "PREC": "Accurate", "SIGMA": "0.100000", "file-type": "INCAR"}, "hash": "7832766191902810065318697082637125931223707139853332197283942939427247837486221458343202278722654890513381638599630489548206553855374557759437438595409739", "id": "MD_7832766191902810065318697"}
|
PO_4957322457363684811869492
|
4957322457363684811869492410570599508000907932545998890229902370340534173846674302713675575467868479828107225288571482877292827251543162646014619064523112
| 2025-04-16T20:34:36
|
DS_gh9s2sopu064_0
| 1
|
VASP
|
DFT-PBE
| -12.7764
|
[
[
0,
0,
0
]
] |
[
[
0.048816982138248324,
0.08802707192731146,
0.07279133856792734
],
[
0.08802707192731146,
0.0062796587775266624,
-0.03295453676859797
],
[
0.07279133856792734,
-0.03295453676859797,
0.07668089740840124
]
] | true
| null | null | null | null | null | 0
| 0
| null |
CO_8649199922614570466994312
|
8649199922614570466994312338082289405705627378040771041374770840865297270158205064041126843509585410518928031945512178045293348699949644873788721524461206
|
5181561800197271401955433405908558640222802695011513386968564281412867523551092313561049056634303356798277161328352382164644489862557460935674902355870585
|
[
[
3.20180421089,
0,
0
],
[
0.371344253062,
3.15324462619,
0
],
[
1.92695248758,
1.57476411785,
1.66260169428
]
] |
[
[
0,
0,
0
]
] |
[
true,
true,
true
] |
W
|
W
|
A
|
[
"W"
] |
[
1
] |
[
74
] | 1
| 1
| 3
|
[
1,
1,
1
] |
[
"slice_sample"
] | null |
data/MD/8697/MD_7832766191902810065318697.json
|
data/MD/0237/MD_7940789923608474251760237.json
| null |
{"configuration_type": "slice_sample", "hash": "7940789923608474251760237604814968442006272925312225567157973028882216171000867096195651611048843836436221007456493621963660978614627133828894574272445958", "id": "MD_7940789923608474251760237"}
|
{"POTCAR": "PAW_PBE W_sv 04Sep2015", "input": {"EDIFF": "1.00e-06", "ENCUT": "500.000000", "GGA": "PE", "ISMEAR": 1, "KSPACING": "bulk: 0.150000; surface: 1 k-point along surface normal", "LASPH": ".TRUE.", "NELMIN": 4, "PREC": "Accurate", "SIGMA": "0.100000", "file-type": "INCAR"}, "hash": "7832766191902810065318697082637125931223707139853332197283942939427247837486221458343202278722654890513381638599630489548206553855374557759437438595409739", "id": "MD_7832766191902810065318697"}
|
PO_4970678605719055484017062
|
4970678605719055484017062087092118259995878472866533737132975862040772432614219744030691821666919691787622888509838179723777279105072057140632010409457179
| 2025-04-16T16:29:57
|
DS_gh9s2sopu064_0
| 1
|
VASP
|
DFT-PBE
| -12.879361
|
[
[
0,
0,
0
]
] |
[
[
0.015866254138242327,
0.017244825003214073,
-0.06013476740268394
],
[
0.017244825003214073,
-0.07632202539518745,
-0.03640259537102171
],
[
-0.06013476740268394,
-0.03640259537102171,
0.01225042914440346
]
] | true
| null | null | null | null | null | 0
| 0
| null |
CO_1336692387971132005415408
|
1336692387971132005415408650962360721016694090373983374482618518254313708427591265387651187569001853251572817986109980440292621089982823586375817532489095
|
290180475764530915720862888609329046846516398260278512743412844790557352332165788351916926462677862531486468603488555264248598235657689148218568574513184
|
[
[
3.23320624551,
0,
0
],
[
0.09470425764,
3.08240126909,
0
],
[
1.55623858508,
1.46597164646,
1.61662631052
]
] |
[
[
0,
0,
0
]
] |
[
true,
true,
true
] |
W
|
W
|
A
|
[
"W"
] |
[
1
] |
[
74
] | 1
| 1
| 3
|
[
1,
1,
1
] |
[
"slice_sample"
] | null |
data/MD/8697/MD_7832766191902810065318697.json
|
data/MD/0237/MD_7940789923608474251760237.json
| null |
{"configuration_type": "slice_sample", "hash": "7940789923608474251760237604814968442006272925312225567157973028882216171000867096195651611048843836436221007456493621963660978614627133828894574272445958", "id": "MD_7940789923608474251760237"}
|
{"POTCAR": "PAW_PBE W_sv 04Sep2015", "input": {"EDIFF": "1.00e-06", "ENCUT": "500.000000", "GGA": "PE", "ISMEAR": 1, "KSPACING": "bulk: 0.150000; surface: 1 k-point along surface normal", "LASPH": ".TRUE.", "NELMIN": 4, "PREC": "Accurate", "SIGMA": "0.100000", "file-type": "INCAR"}, "hash": "7832766191902810065318697082637125931223707139853332197283942939427247837486221458343202278722654890513381638599630489548206553855374557759437438595409739", "id": "MD_7832766191902810065318697"}
|
PO_4970192589273749022385238
|
4970192589273749022385238906561771832326653949343407041201366300950871833188720802882812891741524152069555478256939593818865799332327316600146670691746465
| 2025-04-16T16:29:45
|
DS_gh9s2sopu064_0
| 1
|
VASP
|
DFT-PBE
| -150.104443
|
[
[
-0.00347185,
-0.17213362,
0.35770778
],
[
0.58550386,
0.12539324,
0.06277112
],
[
-0.78169033,
-0.4073492,
-0.01848305
],
[
1.13548244,
0.39920813,
-0.18091749
],
[
-0.37170546,
0.08530276,
-0.11085235
],
[
-0.30041648,
0.14329676,
-0.20041683
],
[
0.1493788,
0.04367655,
0.08165681
],
[
0.02756282,
0.35035333,
-0.26561302
],
[
0.04869592,
-0.40157168,
0.53997988
],
[
-0.19607997,
0.36680174,
-0.0289424
],
[
-0.09472113,
-0.5272719,
-0.2092995
],
[
-0.1985386,
-0.00570611,
-0.02759093
]
] |
[] | null | null | null | null | null | null | 1.217135
| 0.53059
| null |
CO_9199185070313674415591586
|
919918507031367441559158662380926204593656471922675204924518200881994418416741633156436475611623350765503908272317970644430981954897421312114797116919678
|
4404858720957565265952187696671984093444948814103556032719197503057786131675943582570031621983053069945518175853311000998178427153334025269083407086361188
|
[
[
29.1241217098,
0,
0
],
[
0,
3.18499724956,
0
],
[
0,
0,
3.18499724956
]
] |
[
[
0.04388824,
0.00910138,
-0.22545188
],
[
1.43081209,
1.55707235,
1.44848966
],
[
3.15996535,
-0.03776373,
-0.06377469
],
[
4.66165417,
1.48164835,
1.59127075
],
[
6.35715019,
-0.11804865,
0.04091793
],
[
7.96304843,
1.48271152,
1.65573532
],
[
9.56868398,
-0.08025751,
0.04504527
],
[
11.18008197,
1.55296918,
1.64299665
],
[
12.80372807,
0.06386848,
-0.00170915
],
[
14.40534708,
1.68151559,
1.64159141
],
[
16.05653326,
0.19045517,
0.09168226
],
[
17.47400839,
1.77171861,
1.68819723
]
] |
[
true,
true,
true
] |
W12
|
W
|
A
|
[
"W"
] |
[
1
] |
[
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74
] | 12
| 1
| 3
|
[
1,
1,
1
] |
[
"surface_100"
] | null |
data/MD/8697/MD_7832766191902810065318697.json
|
data/MD/9735/MD_4659839076329245619199735.json
| null |
{"configuration_type": "surface_100", "hash": "4659839076329245619199735025454303123682739631840366060402776862818345626975303928620827602364365640985414270825426361445466415675159653667095926037843074", "id": "MD_4659839076329245619199735"}
|
{"POTCAR": "PAW_PBE W_sv 04Sep2015", "input": {"EDIFF": "1.00e-06", "ENCUT": "500.000000", "GGA": "PE", "ISMEAR": 1, "KSPACING": "bulk: 0.150000; surface: 1 k-point along surface normal", "LASPH": ".TRUE.", "NELMIN": 4, "PREC": "Accurate", "SIGMA": "0.100000", "file-type": "INCAR"}, "hash": "7832766191902810065318697082637125931223707139853332197283942939427247837486221458343202278722654890513381638599630489548206553855374557759437438595409739", "id": "MD_7832766191902810065318697"}
|
PO_4978865524220750485746156
|
4978865524220750485746156231633732830742952485934877864106264822005669605477314637862827525074119854807362097067375561273311292559061233133324136969398746
| 2025-04-16T16:56:18
|
DS_gh9s2sopu064_0
| 1
|
VASP
|
DFT-PBE
| -25.680783
|
[
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-0.05084251125777315,
-0.04003379737753996,
0.0694838860926515
],
[
-0.04003379737753996,
0.005694072233700891,
0.008558223058549818
],
[
0.0694838860926515,
0.008558223058549818,
-0.13842160321835206
]
] | true
| null | null | null | null | null | 0
| 0
| null |
CO_5808533454561059520987516
|
5808533454561059520987516316783328502122553738933774168983486906498089242100616812337135088015838481766987539712702767915277099884173416692305836790740418
|
4369325365872810882571866686945775763498125194191421060923182505589874868253687514126356558449338901680586132978379516208746520683698130052403813287580743
|
[
[
3.17191491925,
-0.0876810971614,
0.147778027335
],
[
-0.0353911814875,
3.28202878719,
-0.0948424496007
],
[
0.0976426790268,
0.0948926636492,
3.03434189231
]
] |
[
[
0,
0,
0
],
[
1.61708321,
1.64462018,
1.54363874
]
] |
[
true,
true,
true
] |
W2
|
W
|
A
|
[
"W"
] |
[
1
] |
[
74,
74
] | 2
| 1
| 3
|
[
1,
1,
1
] |
[
"bcc_distorted"
] | null |
data/MD/8697/MD_7832766191902810065318697.json
|
data/MD/7781/MD_9319549970378023349687781.json
| null |
{"configuration_type": "bcc_distorted", "hash": "9319549970378023349687781987856218912743726002575544524059222943706411868747729309398918570357811850777050636974140271241076158066208886341758031349401701", "id": "MD_9319549970378023349687781"}
|
{"POTCAR": "PAW_PBE W_sv 04Sep2015", "input": {"EDIFF": "1.00e-06", "ENCUT": "500.000000", "GGA": "PE", "ISMEAR": 1, "KSPACING": "bulk: 0.150000; surface: 1 k-point along surface normal", "LASPH": ".TRUE.", "NELMIN": 4, "PREC": "Accurate", "SIGMA": "0.100000", "file-type": "INCAR"}, "hash": "7832766191902810065318697082637125931223707139853332197283942939427247837486221458343202278722654890513381638599630489548206553855374557759437438595409739", "id": "MD_7832766191902810065318697"}
|
PO_4979348201794830496728482
|
4979348201794830496728482463767166440846781297259048297248182093048611821926897938414254680274073001351081468963875703756707893203412636341170664478108927
| 2025-04-16T18:44:42
|
DS_gh9s2sopu064_0
| 1
|
VASP
|
DFT-PBE
| -12.937729
|
[
[
0,
0,
0
]
] |
[
[
0.004804987434022018,
-0.0009138587974610899,
-0.020995485387446944
],
[
-0.0009138587974610899,
-0.002722189353780552,
0.03291106988180634
],
[
-0.020995485387446944,
0.03291106988180634,
-0.03701461373876763
]
] | true
| null | null | null | null | null | 0
| 0
| null |
CO_1143854736236248223932446
|
11438547362362482239324464029586107766885080875692254613230200619220395600478765280323542520229520297808143751398270565418651404627915540200630985908864880
|
1376433662931037959275606953059362428404380771292117009437316149079418653295223466907806463596792656121585667911429711618426730589671921965350532593116466
|
[
[
3.2070900487,
0,
0
],
[
-0.0106894820398,
3.19302454703,
0
],
[
1.5608638997,
1.65426510639,
1.57057051314
]
] |
[
[
0,
0,
0
]
] |
[
true,
true,
true
] |
W
|
W
|
A
|
[
"W"
] |
[
1
] |
[
74
] | 1
| 1
| 3
|
[
1,
1,
1
] |
[
"slice_sample"
] | null |
data/MD/8697/MD_7832766191902810065318697.json
|
data/MD/0237/MD_7940789923608474251760237.json
| null |
{"configuration_type": "slice_sample", "hash": "7940789923608474251760237604814968442006272925312225567157973028882216171000867096195651611048843836436221007456493621963660978614627133828894574272445958", "id": "MD_7940789923608474251760237"}
|
{"POTCAR": "PAW_PBE W_sv 04Sep2015", "input": {"EDIFF": "1.00e-06", "ENCUT": "500.000000", "GGA": "PE", "ISMEAR": 1, "KSPACING": "bulk: 0.150000; surface: 1 k-point along surface normal", "LASPH": ".TRUE.", "NELMIN": 4, "PREC": "Accurate", "SIGMA": "0.100000", "file-type": "INCAR"}, "hash": "7832766191902810065318697082637125931223707139853332197283942939427247837486221458343202278722654890513381638599630489548206553855374557759437438595409739", "id": "MD_7832766191902810065318697"}
|
PO_4960860152165502659490974
|
4960860152165502659490974047200029343610981556999109208481346632623128498043087214417226179061197653782079602459933048446988252129522839367041646581619947
| 2025-04-16T18:29:07
|
DS_gh9s2sopu064_0
| 1
|
VASP
|
DFT-PBE
| -12.809304
|
[
[
0,
0,
0
]
] |
[
[
0.04601574787874467,
0.08288217595112643,
0.029214158565478134
],
[
0.08288217595112643,
0.0134495569715697,
0.0176736427634369
],
[
0.029214158565478134,
0.0176736427634369,
0.08559827618823482
]
] | true
| null | null | null | null | null | 0
| 0
| null |
CO_4587644870260559953222548
|
4587644870260559953222548110128056606062051784314926869801323973398834475224823759379298613873274738188103984455451420370112976199957690575021668934016638
|
634550119437011300569815431334960618497283471057845476486478705757604548844636201962525768961574291689632580365786487324290942105528122736550526158823203
|
[
[
3.20180421089,
0,
0
],
[
0.371344253062,
3.15324462619,
0
],
[
1.87243702845,
1.64211553154,
1.66260169428
]
] |
[
[
0,
0,
0
]
] |
[
true,
true,
true
] |
W
|
W
|
A
|
[
"W"
] |
[
1
] |
[
74
] | 1
| 1
| 3
|
[
1,
1,
1
] |
[
"slice_sample"
] | null |
data/MD/8697/MD_7832766191902810065318697.json
|
data/MD/0237/MD_7940789923608474251760237.json
| null |
{"configuration_type": "slice_sample", "hash": "7940789923608474251760237604814968442006272925312225567157973028882216171000867096195651611048843836436221007456493621963660978614627133828894574272445958", "id": "MD_7940789923608474251760237"}
|
{"POTCAR": "PAW_PBE W_sv 04Sep2015", "input": {"EDIFF": "1.00e-06", "ENCUT": "500.000000", "GGA": "PE", "ISMEAR": 1, "KSPACING": "bulk: 0.150000; surface: 1 k-point along surface normal", "LASPH": ".TRUE.", "NELMIN": 4, "PREC": "Accurate", "SIGMA": "0.100000", "file-type": "INCAR"}, "hash": "7832766191902810065318697082637125931223707139853332197283942939427247837486221458343202278722654890513381638599630489548206553855374557759437438595409739", "id": "MD_7832766191902810065318697"}
|
PO_4951394180864533798953415
|
4951394180864533798953415097574145273301789522235655578651903966748765688600636575799678593625357189924201697756685848841489459262819286600971512750464359
| 2025-04-16T17:13:10
|
DS_gh9s2sopu064_0
| 1
|
VASP
|
DFT-PBE
| -100.767602
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0.00110342,
0.06736697,
0.05573815
],
[
-0.00110342,
-0.06736697,
-0.05573815
],
[
-0.07151312,
-0.02802808,
-0.02365526
],
[
0.07151312,
0.02802808,
0.02365526
],
[
-0.00800394,
-0.02976538,
0.00140271
],
[
0.00800394,
0.02976538,
-0.00140271
]
] |
[
[
0.12920691349011168,
0.06358567255156337,
-0.010361750655021332
],
[
0.06358567255156337,
0.18451546839616104,
0.005710044667503947
],
[
-0.010361750655021332,
0.005710044667503947,
0.05108881086354382
]
] | true
| null | null | null | null | null | 0.087443
| 0.049667
| null |
CO_8164280802589006891384936
|
816428080258900689138493687524152752369397913553340951252387355699422196414599018615805692756048917812685347074088297291592546652517781518030014675172614
|
8724112795165275114197687451090703367772947882889352595662563960381918851972845048449908618267130733769578455472143835703086395845880682241712474850202147
|
[
[
5.2730211673,
0.439330682594,
0.237312218145
],
[
0.365138033301,
5.45156856663,
0.240707980393
],
[
-0.406871702717,
-0.280062577078,
5.00458888535
]
] |
[
[
0,
0,
0
],
[
2.61564375,
2.80541834,
2.74130454
],
[
1.50082431,
2.83561695,
0.17968204
],
[
4.13733489,
3.0552823,
0.29833815
],
[
-0.11215134,
1.22286085,
2.56247144
],
[
0.07041767,
3.94864514,
2.68282543
],
[
2.53479266,
0.1496497,
1.36980333
],
[
2.33135681,
0.00961841,
3.87209777
]
] |
[
true,
true,
true
] |
W8
|
W
|
A
|
[
"W"
] |
[
1
] |
[
74,
74,
74,
74,
74,
74,
74,
74
] | 8
| 1
| 3
|
[
1,
1,
1
] |
[
"A15"
] | null |
data/MD/8697/MD_7832766191902810065318697.json
|
data/MD/3149/MD_3143961682395066258923149.json
| null |
{"configuration_type": "A15", "hash": "3143961682395066258923149323550548594163518503106015888200870846596819648768357223914243655235437277053453608394132973112281839538416509479660733861303885", "id": "MD_3143961682395066258923149"}
|
{"POTCAR": "PAW_PBE W_sv 04Sep2015", "input": {"EDIFF": "1.00e-06", "ENCUT": "500.000000", "GGA": "PE", "ISMEAR": 1, "KSPACING": "bulk: 0.150000; surface: 1 k-point along surface normal", "LASPH": ".TRUE.", "NELMIN": 4, "PREC": "Accurate", "SIGMA": "0.100000", "file-type": "INCAR"}, "hash": "7832766191902810065318697082637125931223707139853332197283942939427247837486221458343202278722654890513381638599630489548206553855374557759437438595409739", "id": "MD_7832766191902810065318697"}
|
PO_4964807157210496425523997
|
4964807157210496425523997091881295453649727386619733895534701267584940251419473656380904338230584613066621564147526551032048841004906740917248859979713495
| 2025-04-16T16:29:37
|
DS_gh9s2sopu064_0
| 1
|
VASP
|
DFT-PBE
| -681.611719
|
[
[
-0.39189791,
-0.35023171,
-1.10905126
],
[
-0.05551194,
0.69359634,
-1.47785891
],
[
0.90557868,
0.68795687,
-0.2418609
],
[
-0.60647869,
0.11885225,
0.46922044
],
[
-0.62356987,
-0.0277562,
-0.15001806
],
[
0.89552885,
-0.74519589,
0.165193
],
[
1.97859331,
1.08979555,
-0.89585512
],
[
-1.09531853,
-0.9097309,
0.86400005
],
[
-0.17321556,
-0.4387451,
-0.10159094
],
[
-0.13113919,
0.14135561,
0.23229702
],
[
0.7834975,
-0.2458116,
-0.66465191
],
[
1.19553198,
0.82265835,
0.62404288
],
[
0.46380603,
0.75583687,
-0.33200817
],
[
-0.33050014,
-0.62226677,
0.58456963
],
[
0.98544639,
-0.99059623,
-0.11170289
],
[
-1.22850536,
0.30043353,
-0.04569735
],
[
-0.24764269,
-0.7347134,
0.11787927
],
[
0.08708859,
-0.44815069,
-0.02225014
],
[
-0.35692374,
1.74643707,
0.45369862
],
[
-0.36101603,
0.31009179,
-0.04710781
],
[
0.14145859,
-0.03603893,
-0.09252669
],
[
-0.22075188,
0.12958052,
-0.38400716
],
[
-0.41850246,
0.65752696,
-0.46125961
],
[
0.20904035,
-0.09214215,
0.52914878
],
[
-0.66373763,
0.21347254,
0.53734568
],
[
0.03873624,
0.38844478,
0.90716756
],
[
0.11772467,
0.8526486,
0.4077423
],
[
0.42419463,
-0.70711403,
-0.16141775
],
[
0.41065135,
-0.33820412,
-0.10017955
],
[
-0.60987118,
0.2735477,
0.1880148
],
[
-0.62958875,
-0.86114932,
0.17557586
],
[
0.844444,
0.03343847,
-0.52200221
],
[
-0.25577483,
-0.26084225,
-0.16827812
],
[
-0.13589416,
0.04767689,
0.343344
],
[
0.43387144,
-1.40325949,
-0.1268072
],
[
1.16090253,
0.84209897,
0.89178393
],
[
0.24991807,
0.01039227,
0.34601386
],
[
0.55483601,
0.15079485,
0.31057728
],
[
-1.96035625,
0.58010062,
-0.24338561
],
[
0.32254228,
0.69686859,
-0.06758989
],
[
0.25731038,
-0.29779523,
-0.25820526
],
[
0.17315136,
0.19664831,
0.51586912
],
[
-1.75960179,
0.0732882,
0.32564446
],
[
-0.05624848,
-0.56635849,
-0.4135835
],
[
0.32660665,
-0.63809786,
0.35946614
],
[
0.31716236,
0.39516939,
-0.51860396
],
[
-1.69155219,
-0.24639891,
-0.49757553
],
[
-0.12399532,
0.34268113,
-0.08225175
],
[
0.85261274,
0.42455903,
-0.53605822
],
[
0.09820667,
-0.58609847,
0.07625894
],
[
-1.23331283,
-1.44306644,
0.17845535
],
[
0.73177491,
0.58422027,
-0.53664257
],
[
0.40069087,
-0.57040816,
0.76671907
]
] |
[] | null | null | null | null | null | null | 2.430029
| 0.982952
| null |
CO_9126945694898570363635218
|
9126945694898570363635218488395420183061822791782220863051894604192124216405981142891182078945928379218692141797988712290616635807027573525564555462142708
|
11974406117801786809968573680747734036453022033117286897186666540397872784162062319748729132610674763302448503569590335256540802817787281752740420955839637
|
[
[
9.50953729054,
0,
0
],
[
0,
9.50953729054,
0
],
[
0,
0,
9.50953729054
]
] |
[
[
1.59101841,
1.57017559,
1.6551712
],
[
0.01035393,
-0.01709543,
3.22430394
],
[
1.57983585,
1.57446623,
4.78700846
],
[
0.04759734,
0.0215875,
6.37970542
],
[
1.60526371,
1.59766343,
7.97479071
],
[
-0.05148104,
3.16496307,
-0.01238507
],
[
1.49342184,
4.70128895,
1.62459759
],
[
0.05811866,
3.20873655,
3.13816074
],
[
1.60111586,
4.7958706,
4.76327719
],
[
0.02219321,
3.17708724,
6.32868576
],
[
1.55050046,
4.79109825,
7.97957687
],
[
-0.07735879,
6.34931515,
-0.04018825
],
[
1.52349456,
7.88184845,
1.58444302
],
[
-0.00250741,
6.39815874,
3.13852503
],
[
1.56611468,
7.9859179,
4.78038162
],
[
0.07616571,
6.35989542,
6.34377749
],
[
1.56513659,
8.00471115,
7.96791281
],
[
3.10921434,
0.0168202,
0.03241659
],
[
4.7863833,
1.47321867,
1.55372514
],
[
3.1854925,
-0.0333891,
3.18499289
],
[
4.7650635,
1.58258263,
4.75764163
],
[
3.17912687,
0.02168487,
6.37436753
],
[
4.7666321,
1.56212563,
7.94069018
],
[
3.13857856,
3.16638757,
-0.02111447
],
[
4.80125518,
4.71529363,
1.53977071
],
[
3.19307114,
3.12057698,
3.10135853
],
[
4.74756374,
4.69596412,
4.7126405
],
[
3.14057637,
3.21439743,
6.34522967
],
[
4.72645496,
4.77000403,
7.92276936
],
[
3.17408595,
6.32976486,
0.00930357
],
[
4.75836762,
7.92713477,
1.57716349
],
[
3.11747087,
6.32824966,
3.18051783
],
[
4.76801355,
7.92474467,
4.76445448
],
[
3.17440391,
6.3605985,
6.32817886
],
[
4.69578598,
7.97847947,
7.92597475
],
[
6.29077655,
-0.07026376,
-0.06539074
],
[
7.933613,
1.52931614,
1.53551581
],
[
6.33357645,
0.00252001,
3.14997648
],
[
8.04728189,
1.5841571,
4.77089017
],
[
6.33718649,
-0.03213186,
6.32551297
],
[
7.92696232,
1.58121596,
7.94647725
],
[
6.33314314,
3.12686644,
-0.03269247
],
[
7.99581728,
4.74175255,
1.56155181
],
[
6.39196535,
3.18257307,
3.17815891
],
[
7.9205637,
4.82075166,
4.73431839
],
[
6.34043741,
3.1333846,
6.36526177
],
[
7.99853363,
4.7712998,
7.91595167
],
[
6.34051478,
6.30698606,
-0.0125665
],
[
7.86206931,
7.90912821,
1.5884088
],
[
6.33361794,
6.37627495,
3.16491488
],
[
7.98992344,
8.00762243,
4.75946932
],
[
6.3051969,
6.30219279,
6.36027689
],
[
7.89689036,
7.97062537,
7.87073274
]
] |
[
true,
true,
true
] |
W53
|
W
|
A
|
[
"W"
] |
[
1
] |
[
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74
] | 53
| 1
| 3
|
[
1,
1,
1
] |
[
"vacancy"
] | null |
data/MD/8697/MD_7832766191902810065318697.json
|
data/MD/3010/MD_5234734523757151295413010.json
| null |
{"configuration_type": "vacancy", "hash": "5234734523757151295413010482029462867436446709857479252024309489022509131683183788308134568555094809355023219042248906648830060562397704652111951575489421", "id": "MD_5234734523757151295413010"}
|
{"POTCAR": "PAW_PBE W_sv 04Sep2015", "input": {"EDIFF": "1.00e-06", "ENCUT": "500.000000", "GGA": "PE", "ISMEAR": 1, "KSPACING": "bulk: 0.150000; surface: 1 k-point along surface normal", "LASPH": ".TRUE.", "NELMIN": 4, "PREC": "Accurate", "SIGMA": "0.100000", "file-type": "INCAR"}, "hash": "7832766191902810065318697082637125931223707139853332197283942939427247837486221458343202278722654890513381638599630489548206553855374557759437438595409739", "id": "MD_7832766191902810065318697"}
|
PO_1007610269109350468297989
|
10076102691093504682979898438938692171912559972809436523417966704777490770052075979287312104133632927425169671371389338113013792314266338552942504107996926
| 2025-04-16T18:03:02
|
DS_gh9s2sopu064_0
| 1
|
VASP
|
DFT-PBE
| -73.606543
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
-0.00463848,
-0.04462995,
-0.06156966
],
[
0.00463848,
0.04462995,
0.06156966
]
] |
[
[
0.14062068496982544,
-0.04740440564664092,
-0.002807301118744719
],
[
-0.04740440564664092,
0.14639143809456068,
0.018152231366044488
],
[
-0.002807301118744719,
0.018152231366044488,
0.1522091939829614
]
] | true
| null | null | null | null | null | 0.076185
| 0.025395
| null |
CO_7040535200633965175838350
|
7040535200633965175838350494343067968524822822182108045245947833930854662908962201926179394212836031812223274356918784267204316463528689560066286586596390
|
1043627165434747795126417339309167727119606288922451485368715475805433301911723805456754366139760300680695587155910013264741260047687640324212002037652143
|
[
[
-0.0733394899697,
3.93255590997,
3.98341802888
],
[
3.87618630124,
-0.207978765392,
3.72184565277
],
[
3.598686216,
3.70882209623,
0.0469886330175
]
] |
[
[
0.92519163,
0.92917491,
0.96903154
],
[
2.86328478,
0.82518552,
2.82995437
],
[
2.72453474,
2.78358595,
0.99252586
],
[
0.88852188,
2.89545286,
2.96074055
],
[
3.70076651,
3.71669962,
3.87612616
],
[
5.55114977,
5.57504943,
5.81418924
]
] |
[
true,
true,
true
] |
W6
|
W
|
A
|
[
"W"
] |
[
1
] |
[
74,
74,
74,
74,
74,
74
] | 6
| 1
| 3
|
[
1,
1,
1
] |
[
"C15"
] | null |
data/MD/8697/MD_7832766191902810065318697.json
|
data/MD/7700/MD_1175318663105323897157700.json
| null |
{"configuration_type": "C15", "hash": "11753186631053238971577006604951919533346656466773054385073637404295628073911630652112311084408878366972948297175038930783509526021456897036796421334623045", "id": "MD_1175318663105323897157700"}
|
{"POTCAR": "PAW_PBE W_sv 04Sep2015", "input": {"EDIFF": "1.00e-06", "ENCUT": "500.000000", "GGA": "PE", "ISMEAR": 1, "KSPACING": "bulk: 0.150000; surface: 1 k-point along surface normal", "LASPH": ".TRUE.", "NELMIN": 4, "PREC": "Accurate", "SIGMA": "0.100000", "file-type": "INCAR"}, "hash": "7832766191902810065318697082637125931223707139853332197283942939427247837486221458343202278722654890513381638599630489548206553855374557759437438595409739", "id": "MD_7832766191902810065318697"}
|
PO_1007655151178044054909282
|
10076551511780440549092829652482377622269562956326650402065727901529334617350589388990674631528685812037094904103554754000168035589565417913911877879344123
| 2025-04-16T22:04:30
|
DS_gh9s2sopu064_0
| 1
|
VASP
|
DFT-PBE
| -25.778395
|
[
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
0.09745857830071589,
0.005985512798961709,
0.024832539823300737
],
[
0.005985512798961709,
0.09711876414854477,
-0.010397790077399452
],
[
0.024832539823300737,
-0.010397790077399452,
0.11475084314863723
]
] | true
| null | null | null | null | null | 0
| 0
| null |
CO_8572982469131358225664722
|
8572982469131358225664722584550372943340304555592102281925621801642776336317247191882236685914748622992351045545199395850244234993877607758919823114551172
|
13404401485804936853463400852620363164742605651489757413858107144672705482479284323865324510154577648235004731819188930549029991738919096219570096977405211
|
[
[
3.23932284254,
-0.123764624481,
0.124855973116
],
[
0.143151606462,
3.23950061874,
0.00441481616365
],
[
-0.015981478397,
-0.0413886421045,
3.27349808706
]
] |
[
[
0,
0,
0
],
[
1.68324649,
1.53717368,
1.70138444
]
] |
[
true,
true,
true
] |
W2
|
W
|
A
|
[
"W"
] |
[
1
] |
[
74,
74
] | 2
| 1
| 3
|
[
1,
1,
1
] |
[
"bcc_distorted"
] | null |
data/MD/8697/MD_7832766191902810065318697.json
|
data/MD/7781/MD_9319549970378023349687781.json
| null |
{"configuration_type": "bcc_distorted", "hash": "9319549970378023349687781987856218912743726002575544524059222943706411868747729309398918570357811850777050636974140271241076158066208886341758031349401701", "id": "MD_9319549970378023349687781"}
|
{"POTCAR": "PAW_PBE W_sv 04Sep2015", "input": {"EDIFF": "1.00e-06", "ENCUT": "500.000000", "GGA": "PE", "ISMEAR": 1, "KSPACING": "bulk: 0.150000; surface: 1 k-point along surface normal", "LASPH": ".TRUE.", "NELMIN": 4, "PREC": "Accurate", "SIGMA": "0.100000", "file-type": "INCAR"}, "hash": "7832766191902810065318697082637125931223707139853332197283942939427247837486221458343202278722654890513381638599630489548206553855374557759437438595409739", "id": "MD_7832766191902810065318697"}
|
PO_1008048646595753301711562
|
10080486465957533017115620264897852248954662248179601080595496903317344440166347423143330967533355974429959073031963567108533941340027159541647806924716844
| 2025-04-16T19:01:13
|
DS_gh9s2sopu064_0
| 1
|
VASP
|
DFT-PBE
| -12.883795
|
[
[
0,
0,
0
]
] |
[
[
-0.09611601506419729,
-0.01894285215251491,
0.03688415638001087
],
[
-0.01894285215251491,
0.021013398287604772,
-0.030568213100967315
],
[
0.03688415638001087,
-0.030568213100967315,
-0.07646048809431058
]
] | true
| null | null | null | null | null | 0
| 0
| null |
CO_1202739199234184902026246
|
12027391992341849020262466483382710599278683222878514519280129493806281606142934473837124189922597720479306225257346311242412193311243520744480786781178222
|
10968961030882670970293902965538605411366395292288130411747194881407208493293496877055447717972828371295501461458710611540175893623570856168047091127137578
|
[
[
3.0867772114,
0,
0
],
[
-0.0792714442484,
3.2890404778,
0
],
[
1.57533439353,
1.58718485579,
1.5577331566
]
] |
[
[
0,
0,
0
]
] |
[
true,
true,
true
] |
W
|
W
|
A
|
[
"W"
] |
[
1
] |
[
74
] | 1
| 1
| 3
|
[
1,
1,
1
] |
[
"slice_sample"
] | null |
data/MD/8697/MD_7832766191902810065318697.json
|
data/MD/0237/MD_7940789923608474251760237.json
| null |
{"configuration_type": "slice_sample", "hash": "7940789923608474251760237604814968442006272925312225567157973028882216171000867096195651611048843836436221007456493621963660978614627133828894574272445958", "id": "MD_7940789923608474251760237"}
|
{"POTCAR": "PAW_PBE W_sv 04Sep2015", "input": {"EDIFF": "1.00e-06", "ENCUT": "500.000000", "GGA": "PE", "ISMEAR": 1, "KSPACING": "bulk: 0.150000; surface: 1 k-point along surface normal", "LASPH": ".TRUE.", "NELMIN": 4, "PREC": "Accurate", "SIGMA": "0.100000", "file-type": "INCAR"}, "hash": "7832766191902810065318697082637125931223707139853332197283942939427247837486221458343202278722654890513381638599630489548206553855374557759437438595409739", "id": "MD_7832766191902810065318697"}
|
PO_1007966543019799612841272
|
10079665430197996128412720262342114931189458536156092495444847181776466454090271726871819479659147489855083941598065182044098063804270944668536318799428171
| 2025-04-16T16:33:13
|
DS_gh9s2sopu064_0
| 1
|
VASP
|
DFT-PBE
| -12.846698
|
[
[
0,
0,
0
]
] |
[
[
0.12097239243404082,
-0.04098388581346796,
0.033993345260981446
],
[
-0.04098388581346796,
0.10170118026601961,
-0.01295735407097404
],
[
0.033993345260981446,
-0.01295735407097404,
0.06669895874331522
]
] | true
| null | null | null | null | null | 0
| 0
| null |
CO_9953705282660254672547750
|
9953705282660254672547750270957612561009795583149901955168788473322720928124071517423955359828708976716618521817623316472172472534365556886319940931423522
|
7143206230292737590182217706822733574279007929839226318262806456956173896025999528657978277909811464842655535578657777533742059521324664465344296765577900
|
[
[
3.29907064837,
0,
0
],
[
-0.199659147315,
3.26473279604,
0
],
[
1.64131164582,
1.58021051248,
1.59751855519
]
] |
[
[
0,
0,
0
]
] |
[
true,
true,
true
] |
W
|
W
|
A
|
[
"W"
] |
[
1
] |
[
74
] | 1
| 1
| 3
|
[
1,
1,
1
] |
[
"slice_sample"
] | null |
data/MD/8697/MD_7832766191902810065318697.json
|
data/MD/0237/MD_7940789923608474251760237.json
| null |
{"configuration_type": "slice_sample", "hash": "7940789923608474251760237604814968442006272925312225567157973028882216171000867096195651611048843836436221007456493621963660978614627133828894574272445958", "id": "MD_7940789923608474251760237"}
|
{"POTCAR": "PAW_PBE W_sv 04Sep2015", "input": {"EDIFF": "1.00e-06", "ENCUT": "500.000000", "GGA": "PE", "ISMEAR": 1, "KSPACING": "bulk: 0.150000; surface: 1 k-point along surface normal", "LASPH": ".TRUE.", "NELMIN": 4, "PREC": "Accurate", "SIGMA": "0.100000", "file-type": "INCAR"}, "hash": "7832766191902810065318697082637125931223707139853332197283942939427247837486221458343202278722654890513381638599630489548206553855374557759437438595409739", "id": "MD_7832766191902810065318697"}
|
PO_1008176959156246621281166
|
10081769591562466212811668687511171288546338384810645323409486820577640012276283385808178878143977574608203491432798758699375127884359830101475583859964070
| 2025-04-16T17:09:36
|
DS_gh9s2sopu064_0
| 1
|
VASP
|
DFT-PBE
| -12.889643
|
[
[
0,
0,
0
]
] |
[
[
0.02976754595627802,
0.017440432625894543,
-0.01985630809163651
],
[
0.017440432625894543,
0.04648131143774436,
-0.06530297326822584
],
[
-0.01985630809163651,
-0.06530297326822584,
0.050118416469916986
]
] | true
| null | null | null | null | null | 0
| 0
| null |
CO_9569664075088989892283884
|
9569664075088989892283884009844471836433692767474840267479546694013662165304774818644782259572788694140983679994083234153778815990501488058900003929328705
|
5072256610781936640850475660159989871423003617003572197319452183981604683121282716706359965016917528586055760663245224299313755288065670504980678153729274
|
[
[
3.19836529241,
0,
0
],
[
0.0885715433759,
3.21491968036,
0
],
[
1.59451732507,
1.47858267324,
1.61662631052
]
] |
[
[
0,
0,
0
]
] |
[
true,
true,
true
] |
W
|
W
|
A
|
[
"W"
] |
[
1
] |
[
74
] | 1
| 1
| 3
|
[
1,
1,
1
] |
[
"slice_sample"
] | null |
data/MD/8697/MD_7832766191902810065318697.json
|
data/MD/0237/MD_7940789923608474251760237.json
| null |
{"configuration_type": "slice_sample", "hash": "7940789923608474251760237604814968442006272925312225567157973028882216171000867096195651611048843836436221007456493621963660978614627133828894574272445958", "id": "MD_7940789923608474251760237"}
|
{"POTCAR": "PAW_PBE W_sv 04Sep2015", "input": {"EDIFF": "1.00e-06", "ENCUT": "500.000000", "GGA": "PE", "ISMEAR": 1, "KSPACING": "bulk: 0.150000; surface: 1 k-point along surface normal", "LASPH": ".TRUE.", "NELMIN": 4, "PREC": "Accurate", "SIGMA": "0.100000", "file-type": "INCAR"}, "hash": "7832766191902810065318697082637125931223707139853332197283942939427247837486221458343202278722654890513381638599630489548206553855374557759437438595409739", "id": "MD_7832766191902810065318697"}
|
PO_1006750585991924130115245
|
10067505859919241301152450749915770412760864831012833282797802567378234549513129841427155967614207727257193798147061892150651873452582985082987989741759374
| 2025-04-17T17:35:57
|
DS_gh9s2sopu064_0
| 1
|
VASP
|
DFT-PBE
| -25.476859
|
[
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-0.1616634948528783,
0.07302878208999408,
-0.012144837321538168
],
[
0.07302878208999408,
-0.11198918626748265,
-0.04100833983417162
],
[
-0.012144837321538168,
-0.04100833983417162,
-0.2957389398577159
]
] | true
| null | null | null | null | null | 0
| 0
| null |
CO_7932702719066051532515272
|
7932702719066051532515272744907650382134170362858698988069646973620320284557440467047195600800144029396602554404928550243520318942548386087325913483970434
|
1939368005993807299593028083424792469892518228877430527568877526838922457498639132678940349597247912277888554139582490744845078411528010642320248533669408
|
[
[
3.12422368402,
0.0448645286954,
0.131843271778
],
[
0.161682295793,
3.22201420521,
-0.253625784361
],
[
-0.198061402377,
0.127386468468,
2.95176337248
]
] |
[
[
0,
0,
0
],
[
1.54392229,
1.6971326,
1.41499043
]
] |
[
true,
true,
true
] |
W2
|
W
|
A
|
[
"W"
] |
[
1
] |
[
74,
74
] | 2
| 1
| 3
|
[
1,
1,
1
] |
[
"bcc_distorted"
] | null |
data/MD/8697/MD_7832766191902810065318697.json
|
data/MD/7781/MD_9319549970378023349687781.json
| null |
{"configuration_type": "bcc_distorted", "hash": "9319549970378023349687781987856218912743726002575544524059222943706411868747729309398918570357811850777050636974140271241076158066208886341758031349401701", "id": "MD_9319549970378023349687781"}
|
{"POTCAR": "PAW_PBE W_sv 04Sep2015", "input": {"EDIFF": "1.00e-06", "ENCUT": "500.000000", "GGA": "PE", "ISMEAR": 1, "KSPACING": "bulk: 0.150000; surface: 1 k-point along surface normal", "LASPH": ".TRUE.", "NELMIN": 4, "PREC": "Accurate", "SIGMA": "0.100000", "file-type": "INCAR"}, "hash": "7832766191902810065318697082637125931223707139853332197283942939427247837486221458343202278722654890513381638599630489548206553855374557759437438595409739", "id": "MD_7832766191902810065318697"}
|
PO_4976943359600063002025909
|
497694335960006300202590922297946946130197100675359994922023040619566887204558353204541334182821549524047822477732808047142083385558806535996000575543761
| 2025-04-16T16:49:30
|
DS_gh9s2sopu064_0
| 1
|
VASP
|
DFT-PBE
| -12.849473
|
[
[
0,
0,
0
]
] |
[
[
0.025655055994696748,
-0.05579514996625403,
0.0018284922785485349
],
[
-0.05579514996625403,
0.1126092331632135,
0.00872727643035781
],
[
0.0018284922785485349,
0.00872727643035781,
-0.035463007387814084
]
] | true
| null | null | null | null | null | 0
| 0
| null |
CO_1027281205306614617640738
|
10272812053066146176407383458175246535805518802235417179849178634411067667578728001875698099077418319661275883451349181188796120725053612423151324792553506
|
1205552727423575452296831992451503740853903134062596335342843818267510191717797553389368442619979338135676136758076550644205844622457862378611566898309497
|
[
[
3.17250763085,
0,
0
],
[
-0.221323334356,
3.38474709156,
0
],
[
1.47219021201,
1.71265898493,
1.54290672991
]
] |
[
[
0,
0,
0
]
] |
[
true,
true,
true
] |
W
|
W
|
A
|
[
"W"
] |
[
1
] |
[
74
] | 1
| 1
| 3
|
[
1,
1,
1
] |
[
"slice_sample"
] | null |
data/MD/8697/MD_7832766191902810065318697.json
|
data/MD/0237/MD_7940789923608474251760237.json
| null |
{"configuration_type": "slice_sample", "hash": "7940789923608474251760237604814968442006272925312225567157973028882216171000867096195651611048843836436221007456493621963660978614627133828894574272445958", "id": "MD_7940789923608474251760237"}
|
{"POTCAR": "PAW_PBE W_sv 04Sep2015", "input": {"EDIFF": "1.00e-06", "ENCUT": "500.000000", "GGA": "PE", "ISMEAR": 1, "KSPACING": "bulk: 0.150000; surface: 1 k-point along surface normal", "LASPH": ".TRUE.", "NELMIN": 4, "PREC": "Accurate", "SIGMA": "0.100000", "file-type": "INCAR"}, "hash": "7832766191902810065318697082637125931223707139853332197283942939427247837486221458343202278722654890513381638599630489548206553855374557759437438595409739", "id": "MD_7832766191902810065318697"}
|
PO_4983727502904746791834975
|
498372750290474679183497536820154908703284597299453501015063195081169059417868255046930581676563742142627030149886309879500292932850216578600536010261345
| 2025-04-16T18:55:31
|
DS_gh9s2sopu064_0
| 1
|
VASP
|
DFT-PBE
| -20.403558
|
[
[
-0.02359631,
0.59119039,
-0.21275322
],
[
0.02359631,
-0.59119039,
0.21275322
]
] |
[
[
0.06523049106026187,
-0.0004239098930685185,
0.004332545294871968
],
[
-0.0004239098930685185,
0.06715580982343193,
0.0010522817635160886
],
[
0.004332545294871968,
0.0010522817635160886,
0.06805207009291359
]
] | true
| null | null | null | null | null | 0.62875
| 0.62875
| null |
CO_9608475568466415674886426
|
9608475568466415674886426182587253954930762455927759920267031255250887312424639687062771185607048162898572128075582036524077242136848229362147641633222752
|
7834382479589671785573786616011561360481394568091856650679184719656460784100037921868629927630027243680816845846278219913928390974671794176117058179284513
|
[
[
0.0260027039316,
3.09705453799,
3.13073437488
],
[
3.0539693794,
0.197627494998,
3.15392420597
],
[
2.64462813609,
3.15122780825,
-0.0921963592194
]
] |
[
[
0,
0,
0
],
[
1.43115005,
1.61147746,
1.54811556
]
] |
[
true,
true,
true
] |
W2
|
W
|
A
|
[
"W"
] |
[
1
] |
[
74,
74
] | 2
| 1
| 3
|
[
1,
1,
1
] |
[
"dia"
] | null |
data/MD/8697/MD_7832766191902810065318697.json
|
data/MD/2770/MD_9785073725370572482662770.json
| null |
{"configuration_type": "dia", "hash": "9785073725370572482662770224213369903455095161738817608588706339225102625029916768231407345282484549530115872080342714836850383542847346796892743549006929", "id": "MD_9785073725370572482662770"}
|
{"POTCAR": "PAW_PBE W_sv 04Sep2015", "input": {"EDIFF": "1.00e-06", "ENCUT": "500.000000", "GGA": "PE", "ISMEAR": 1, "KSPACING": "bulk: 0.150000; surface: 1 k-point along surface normal", "LASPH": ".TRUE.", "NELMIN": 4, "PREC": "Accurate", "SIGMA": "0.100000", "file-type": "INCAR"}, "hash": "7832766191902810065318697082637125931223707139853332197283942939427247837486221458343202278722654890513381638599630489548206553855374557759437438595409739", "id": "MD_7832766191902810065318697"}
|
PO_4973052323076552523994038
|
4973052323076552523994038310329499604487618088109269185955584691943714562840913922970672139764055633576984997437484840000114752355473305707690392498951374
| 2025-04-16T18:27:25
|
DS_gh9s2sopu064_0
| 1
|
VASP
|
DFT-PBE
| -681.692721
|
[
[
-0.24878571,
-0.67428761,
-0.09163252
],
[
-0.81062434,
0.74311925,
0.28316197
],
[
-0.35666748,
-1.02282116,
0.70476925
],
[
-0.66236072,
-0.46197759,
0.52682787
],
[
-0.57074761,
-0.0332653,
-0.02861665
],
[
0.73009086,
0.50975139,
-0.27278427
],
[
-1.0274588,
0.41711311,
1.38727067
],
[
0.50034823,
0.33233195,
-0.10980439
],
[
0.56172972,
1.05843158,
-0.91793038
],
[
-0.28411875,
0.86264293,
-0.96758848
],
[
0.54932568,
0.54299198,
0.62725761
],
[
-0.30029058,
-0.22011805,
0.26700928
],
[
0.10350102,
0.01279236,
-0.07103549
],
[
-0.52320483,
0.55830041,
-0.5344618
],
[
-0.03785485,
-0.21995516,
0.37186129
],
[
-0.64517403,
-1.03713112,
0.7536299
],
[
0.23573966,
-0.10004016,
0.14119089
],
[
0.07872866,
-1.79381102,
0.86732299
],
[
-0.23537656,
-0.80736378,
0.08870932
],
[
0.39515122,
0.76208969,
-1.08036698
],
[
-0.64974844,
-0.06913801,
-0.72004503
],
[
1.08211199,
0.40521162,
0.46287272
],
[
-0.26824644,
0.28120327,
0.61873414
],
[
0.51120924,
0.0655237,
-0.90553515
],
[
0.16667539,
0.37519913,
0.34173593
],
[
-0.27892984,
0.68872151,
-1.47304974
],
[
-0.07612927,
0.43889078,
0.37300552
],
[
0.01184151,
-0.5012109,
0.71255304
],
[
-0.34993719,
0.92714142,
-0.0533662
],
[
-0.76948236,
-0.37027263,
-0.61437021
],
[
-0.11432621,
-0.28949495,
0.41140678
],
[
0.20893727,
-0.63918685,
-0.6312062
],
[
0.44910543,
-0.44983167,
-0.09572994
],
[
-0.12747182,
-0.70543436,
-0.04409092
],
[
-0.7243613,
-0.16128473,
-1.45048362
],
[
0.07779958,
0.21745714,
1.84756966
],
[
-0.06070821,
-0.47233168,
-0.35564239
],
[
1.03113171,
0.46970979,
-0.12044814
],
[
-0.21767461,
0.10448807,
-0.972702
],
[
0.21601591,
-0.21454376,
0.85953218
],
[
0.16278706,
-0.1424688,
-0.08075174
],
[
0.30343552,
-0.88243056,
0.13627047
],
[
-0.13302878,
0.49941933,
-0.12626949
],
[
0.52509031,
-0.02050223,
-0.44714059
],
[
-0.48047468,
-0.28260812,
1.06138684
],
[
1.1815746,
0.00047475,
0.43291624
],
[
-0.58202794,
0.64521902,
-1.23300106
],
[
-0.17609744,
0.5759258,
-0.13368823
],
[
0.66019788,
-0.35184485,
-0.52946543
],
[
0.91732155,
0.4639493,
0.74667772
],
[
0.23021169,
-0.61747872,
-0.54767041
],
[
-0.10110059,
0.11907654,
0.39968908
],
[
-0.07765229,
0.46365797,
0.18551609
]
] |
[] | null | null | null | null | null | null | 1.994042
| 0.949109
| null |
CO_9350976375290955037606794
|
9350976375290955037606794573295644472887517247185543819035086902245204326640522432294552266376458226741204425645017150916840671588791785867863210102320779
|
4112747699141157553487546681932574789756076584845186814611804794743373622995994668511786416952397631942998764703084625126321784686222215116314110556598890
|
[
[
9.5333747056,
1.33054787026e-7,
5.7617177516e-8
],
[
1.33054787541e-7,
9.53337451035,
-2.34862443313e-7
],
[
5.76171779017e-8,
-2.34862444047e-7,
9.53337444411
]
] |
[
[
1.5929206,
1.61509282,
1.59785513
],
[
0.02342428,
-0.04886264,
3.1187665
],
[
1.5998476,
1.6333145,
4.73334771
],
[
0.03190182,
0.03355454,
6.33162415
],
[
1.61120054,
1.59350116,
7.95680194
],
[
-0.04280707,
3.0984334,
0.04303833
],
[
1.65198397,
4.75039917,
1.52145815
],
[
-0.03684292,
3.13231489,
3.19401239
],
[
1.54821093,
4.71104895,
4.82403919
],
[
-0.00451046,
3.12612913,
6.43839351
],
[
1.56584866,
4.74964689,
7.91921284
],
[
0.03923504,
6.38908147,
-0.01435506
],
[
1.5729378,
7.97563495,
1.55208327
],
[
0.03414468,
6.30280145,
3.17560899
],
[
1.57798936,
7.95437209,
4.7342926
],
[
0.04000207,
6.41914802,
6.31247287
],
[
1.57326132,
7.98608129,
7.95232435
],
[
3.16826725,
0.13186368,
-0.04670232
],
[
4.77866185,
1.63997912,
1.58994192
],
[
3.1472881,
-0.02892497,
3.21577598
],
[
4.78848357,
1.57850153,
4.80902783
],
[
3.11137234,
-0.00660191,
6.3383866
],
[
4.78477201,
1.58135459,
7.88536319
],
[
3.14741065,
3.19267021,
0.04541292
],
[
4.75134715,
4.75351026,
1.5788122
],
[
3.18758298,
3.1453792,
3.26808225
],
[
4.75837104,
4.76705936,
4.75465212
],
[
3.16964201,
3.21232592,
6.35058064
],
[
4.78906856,
4.72577399,
7.94707042
],
[
3.23551267,
6.4079549,
0.03270977
],
[
4.75491124,
7.98629955,
1.55909057
],
[
3.147529,
6.37839556,
3.21364985
],
[
4.72243983,
7.95912586,
4.78407226
],
[
3.18943764,
6.40828277,
6.39829666
],
[
4.82247253,
7.94275327,
8.01051278
],
[
6.38670945,
-0.00533927,
-0.11791487
],
[
7.9346363,
1.57421644,
1.61394773
],
[
6.28301824,
-0.02937682,
3.15891119
],
[
7.95439368,
1.57826791,
4.82438475
],
[
6.35171082,
-0.00445913,
6.29734961
],
[
7.95468197,
1.55856412,
7.9668503
],
[
6.33590703,
3.20060359,
-0.00403302
],
[
7.9621476,
4.72852665,
1.60753906
],
[
6.32653677,
3.16355887,
3.20915684
],
[
7.97001227,
4.78532082,
4.71528442
],
[
6.3145645,
3.18538481,
6.33763756
],
[
7.99163227,
4.71951978,
8.01366561
],
[
6.40282763,
6.31766683,
0.00380845
],
[
7.90532438,
7.9667242,
1.60343138
],
[
6.29162696,
6.33092661,
3.11930411
],
[
7.92345995,
7.97158111,
4.77018178
],
[
6.38994709,
6.34220113,
6.32854883
],
[
7.9884836,
7.91964556,
7.92715879
]
] |
[
true,
true,
true
] |
W53
|
W
|
A
|
[
"W"
] |
[
1
] |
[
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74
] | 53
| 1
| 3
|
[
1,
1,
1
] |
[
"vacancy"
] | null |
data/MD/8697/MD_7832766191902810065318697.json
|
data/MD/3010/MD_5234734523757151295413010.json
| null |
{"configuration_type": "vacancy", "hash": "5234734523757151295413010482029462867436446709857479252024309489022509131683183788308134568555094809355023219042248906648830060562397704652111951575489421", "id": "MD_5234734523757151295413010"}
|
{"POTCAR": "PAW_PBE W_sv 04Sep2015", "input": {"EDIFF": "1.00e-06", "ENCUT": "500.000000", "GGA": "PE", "ISMEAR": 1, "KSPACING": "bulk: 0.150000; surface: 1 k-point along surface normal", "LASPH": ".TRUE.", "NELMIN": 4, "PREC": "Accurate", "SIGMA": "0.100000", "file-type": "INCAR"}, "hash": "7832766191902810065318697082637125931223707139853332197283942939427247837486221458343202278722654890513381638599630489548206553855374557759437438595409739", "id": "MD_7832766191902810065318697"}
|
PO_1009888002382805579975807
|
10098880023828055799758075997629948597430278512123728697380821407827024996200558009753974839400128257952897989033288417336224656448871357308649646590218372
| 2025-04-16T20:27:55
|
DS_gh9s2sopu064_0
| 1
|
VASP
|
DFT-PBE
| -20.588004
|
[
[
0.43928354,
-0.33558995,
-0.04150342
],
[
-0.43928354,
0.33558995,
0.04150342
]
] |
[
[
-0.010291637411221435,
-0.00036816791753357855,
-0.00488297941590431
],
[
-0.00036816791753357855,
-0.010429676780359748,
0.00645103719889877
],
[
-0.00488297941590431,
0.00645103719889877,
-0.010181408109581092
]
] | true
| null | null | null | null | null | 0.554358
| 0.554358
| null |
CO_4748967991254621881874987
|
4748967991254621881874987447793087267499190693671566058570760667772863105203380927672571608075560073603134575640225670024910163520719456393038316727817429
|
409901516993018697719056913543728560124657863395716956384426950627427748640018233956156257298243350024737159707590702369384004232543770517425986621340298
|
[
[
-0.0599495306836,
2.93994147132,
2.95247559104
],
[
2.86031462197,
0.0408998200271,
2.89406083077
],
[
2.87901789688,
2.91919868886,
0.0243322667732
]
] |
[
[
0,
0,
0
],
[
1.41984575,
1.47501,
1.46771717
]
] |
[
true,
true,
true
] |
W2
|
W
|
A
|
[
"W"
] |
[
1
] |
[
74,
74
] | 2
| 1
| 3
|
[
1,
1,
1
] |
[
"dia"
] | null |
data/MD/8697/MD_7832766191902810065318697.json
|
data/MD/2770/MD_9785073725370572482662770.json
| null |
{"configuration_type": "dia", "hash": "9785073725370572482662770224213369903455095161738817608588706339225102625029916768231407345282484549530115872080342714836850383542847346796892743549006929", "id": "MD_9785073725370572482662770"}
|
{"POTCAR": "PAW_PBE W_sv 04Sep2015", "input": {"EDIFF": "1.00e-06", "ENCUT": "500.000000", "GGA": "PE", "ISMEAR": 1, "KSPACING": "bulk: 0.150000; surface: 1 k-point along surface normal", "LASPH": ".TRUE.", "NELMIN": 4, "PREC": "Accurate", "SIGMA": "0.100000", "file-type": "INCAR"}, "hash": "7832766191902810065318697082637125931223707139853332197283942939427247837486221458343202278722654890513381638599630489548206553855374557759437438595409739", "id": "MD_7832766191902810065318697"}
|
PO_1008478336833043849575315
|
10084783368330438495753158206459269280501754953174318291492535250465175734351104263943991597267209646961577297107084772631550514105347508910556615698757434
| 2025-04-16T21:37:22
|
DS_gh9s2sopu064_0
| 1
|
VASP
|
DFT-PBE
| -12.840612
|
[
[
0,
0,
0
]
] |
[
[
-0.06535860149278876,
0.024189332434825454,
0.03327115129988277
],
[
0.024189332434825454,
-0.21445191999314758,
0.021564045050579652
],
[
0.03327115129988277,
0.021564045050579652,
-0.06040679817268088
]
] | true
| null | null | null | null | null | 0
| 0
| null |
CO_5674224664141533699381918
|
5674224664141533699381918084074829948694392587768425603122598007764469232058584998808409520381017806061555755883823898103269358717258885674660829970824498
|
11842416091017328228626488236773741976071986087359996819984149124589039783839658935398464101676687531599773840425756846473472244706104011549992290737864226
|
[
[
3.19866516607,
0,
0
],
[
0.0940710730804,
2.99291795758,
0
],
[
1.69782730082,
1.53579036595,
1.60611333785
]
] |
[
[
0,
0,
0
]
] |
[
true,
true,
true
] |
W
|
W
|
A
|
[
"W"
] |
[
1
] |
[
74
] | 1
| 1
| 3
|
[
1,
1,
1
] |
[
"slice_sample"
] | null |
data/MD/8697/MD_7832766191902810065318697.json
|
data/MD/0237/MD_7940789923608474251760237.json
| null |
{"configuration_type": "slice_sample", "hash": "7940789923608474251760237604814968442006272925312225567157973028882216171000867096195651611048843836436221007456493621963660978614627133828894574272445958", "id": "MD_7940789923608474251760237"}
|
{"POTCAR": "PAW_PBE W_sv 04Sep2015", "input": {"EDIFF": "1.00e-06", "ENCUT": "500.000000", "GGA": "PE", "ISMEAR": 1, "KSPACING": "bulk: 0.150000; surface: 1 k-point along surface normal", "LASPH": ".TRUE.", "NELMIN": 4, "PREC": "Accurate", "SIGMA": "0.100000", "file-type": "INCAR"}, "hash": "7832766191902810065318697082637125931223707139853332197283942939427247837486221458343202278722654890513381638599630489548206553855374557759437438595409739", "id": "MD_7832766191902810065318697"}
|
PO_1008525535466483542564236
|
10085255354664835425642363942198172593152896445380587112317825865648335544010133981690661746990631394879503699139887175366757627168456770764191035014952722
| 2025-04-16T17:17:08
|
DS_gh9s2sopu064_0
| 1
|
VASP
|
DFT-PBE
| -12.863573
|
[
[
0,
0,
0
]
] |
[
[
0.0394055290911977,
0.07472416013079013,
0.037975294977014455
],
[
0.07472416013079013,
0.027477472264020943,
-0.020213541777847878
],
[
0.037975294977014455,
-0.020213541777847878,
-0.06592350033632363
]
] | true
| null | null | null | null | null | 0
| 0
| null |
CO_6838808879923586021180002
|
6838808879923586021180002844201628675555001137929707499483968019986566359679075312500059668419455935686598229024920090520614329204116738227894181335334700
|
6470726257976145809709942297788575546422820486269677091102770421834476219672315882109195382307435814904806283537737520588140872478664825130162526955931864
|
[
[
3.25054015476,
0,
0
],
[
0.256468256904,
3.24388747589,
0
],
[
1.82494650411,
1.60830547489,
1.54298631234
]
] |
[
[
0,
0,
0
]
] |
[
true,
true,
true
] |
W
|
W
|
A
|
[
"W"
] |
[
1
] |
[
74
] | 1
| 1
| 3
|
[
1,
1,
1
] |
[
"slice_sample"
] | null |
data/MD/8697/MD_7832766191902810065318697.json
|
data/MD/0237/MD_7940789923608474251760237.json
| null |
{"configuration_type": "slice_sample", "hash": "7940789923608474251760237604814968442006272925312225567157973028882216171000867096195651611048843836436221007456493621963660978614627133828894574272445958", "id": "MD_7940789923608474251760237"}
|
{"POTCAR": "PAW_PBE W_sv 04Sep2015", "input": {"EDIFF": "1.00e-06", "ENCUT": "500.000000", "GGA": "PE", "ISMEAR": 1, "KSPACING": "bulk: 0.150000; surface: 1 k-point along surface normal", "LASPH": ".TRUE.", "NELMIN": 4, "PREC": "Accurate", "SIGMA": "0.100000", "file-type": "INCAR"}, "hash": "7832766191902810065318697082637125931223707139853332197283942939427247837486221458343202278722654890513381638599630489548206553855374557759437438595409739", "id": "MD_7832766191902810065318697"}
|
End of preview. Expand
in Data Studio
Cite this dataset
Byggmästar, J., Hamedani, A., Nordlund, K., and Djurabekova, F. W PRB2019. ColabFit, 2023. https://doi.org/10.60732/6367ea51
Cite this dataset
Byggmästar, J., Hamedani, A., Nordlund, K., and Djurabekova, F. W PRB2019. ColabFit, 2023. https://doi.org/10.60732/6367ea51This 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_gh9s2sopu064_0
Visit the ColabFit Exchange to search additional datasets by author, description, element content and more.
https://materials.colabfit.org
Dataset Name
W PRB2019
Description
This dataset was originally designed to fit a GAP potential with a specific focus on properties relevant for simulations of radiation-induced collision cascades and the damage they produce, including a realistic repulsive potential for short-range many-body cascade dynamics and a good description of the liquid phase.
Dataset authors
Jesper Byggmästar, Ali Hamedani, Kai Nordlund, Flyura Djurabekova
Publication
https://doi.org/10.1103/PhysRevB.100.144105
Original data link
https://gitlab.com/acclab/gap-data/-/tree/master/W/2019-05-24
License
CC-BY-4.0
Number of unique molecular configurations
3528
Number of atoms
42068
Elements included
W
Properties included
energy, atomic forces, cauchy stress
Usage
ds.parquet: Aggregated dataset information.co/directory: Configuration rows each include a structure, calculated properties, and metadata.cs/directory : Configuration sets are subsets of configurations grouped by some common characteristic. Ifcs/does not exist, no configurations sets have been defined for this dataset.cs_co_map/directory : The mapping of configurations to configuration sets (if defined).
ColabFit Exchange documentation includes descriptions of content and example code for parsing parquet files:
- Downloads last month
- 11