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_4689943073415897714385741
|
4689943073415897714385741547258076898059398822477453015735373390507568454053567244392228130225991536620072328448508990406536958970993565067863211575784640
| 2025-04-16T17:56:28
|
DS_gh9s2sopu064_0
| 1
|
VASP
|
DFT-PBE
| -680.844961
|
[
[
1.2705375,
0.16687078,
-1.46478009
],
[
-0.51568683,
-1.08563408,
-0.69119078
],
[
0.91811204,
1.84519928,
-0.43628185
],
[
0.89691488,
0.4591723,
-1.5345687
],
[
-0.17670791,
0.09711596,
1.29936386
],
[
1.00683803,
0.62800084,
1.06239648
],
[
0.70956987,
-0.47451093,
0.12583558
],
[
-0.2973719,
1.45001119,
0.42388639
],
[
-0.31589365,
0.56440849,
0.09559944
],
[
0.80385429,
-0.0830052,
-0.30635031
],
[
-0.30262687,
-0.35617495,
0.32308096
],
[
-0.53384589,
-0.0554118,
0.316467
],
[
-0.43469815,
-0.65860121,
0.31509405
],
[
0.11367639,
0.78077388,
-0.67728456
],
[
0.68516647,
-0.09860018,
0.88792513
],
[
0.33977606,
-0.21664621,
-0.98576216
],
[
-0.84220169,
-0.21773724,
-1.42197681
],
[
-0.79457898,
-0.01093816,
0.61486653
],
[
0.47651004,
0.19685292,
0.79849473
],
[
-0.53226911,
-0.26560806,
-0.85327374
],
[
0.29484051,
-0.21465268,
-0.57826203
],
[
-0.77787309,
0.1803046,
0.22739522
],
[
1.46214985,
1.14590776,
0.45901901
],
[
-0.70136288,
-0.20943821,
-0.71196646
],
[
0.49700116,
-0.17164089,
0.50771432
],
[
-1.11995369,
0.11905504,
0.31487091
],
[
-0.95300786,
-0.64125747,
-0.68964676
],
[
-0.40158852,
0.17591287,
0.41555853
],
[
-1.05995433,
-1.20984364,
-0.08086865
],
[
-0.65577065,
-0.10210749,
0.28805779
],
[
1.29692836,
-0.87978154,
2.07381086
],
[
0.75687657,
-0.18007744,
-0.51827446
],
[
0.25165897,
-0.34540617,
0.1636953
],
[
-0.32584218,
0.72450477,
0.07122383
],
[
0.01022322,
0.83326506,
-0.76048379
],
[
-1.127473,
-1.29965404,
-0.14083837
],
[
-0.34515689,
-0.59396764,
0.70232085
],
[
-1.7178862,
0.103189,
-0.59607755
],
[
-0.19156303,
-0.64547767,
0.35147997
],
[
-0.18231476,
0.18405362,
1.00497512
],
[
0.96526255,
1.12936726,
-0.77613185
],
[
0.66558536,
0.42785131,
-0.22682113
],
[
0.3712361,
-0.67112841,
1.03872407
],
[
0.62255621,
0.30181053,
-0.59597313
],
[
-0.41158963,
-0.15505865,
0.67782878
],
[
0.66022752,
-0.26248519,
-0.5339807
],
[
-1.39693031,
-1.08313526,
-1.00814558
],
[
0.06446197,
-0.72768224,
-0.37311711
],
[
0.84361162,
1.32060402,
0.59749584
],
[
-0.10782006,
0.7547413,
-0.63376623
],
[
-0.01722573,
-0.55468896,
0.69070245
],
[
0.95155042,
0.08330345,
0.04548027
],
[
-0.69593217,
-0.20192463,
0.70245952
]
] |
[] | null | null | null | null | null | null | 2.599371
| 1.163865
| null |
CO_1221867711208183327289937
|
12218677112081833272899378221734041738480877091155206522829104590413261401227541991437380375761553425147645794875367049868298868143329161647327987434122374
|
12166908538987902556750345435908189385495856562182289804771265458559377738673562078556514272187815724137979198687155367140856797024712864765996912133081385
|
[
[
9.53338290298,
-0.0000054095003048,
-0.00000240746313014
],
[
-0.00000540950036453,
9.53338173894,
0.00000515898045472
],
[
-0.00000240746300607,
0.00000515898013558,
9.53338918951
]
] |
[
[
1.49297212,
1.56272114,
1.66211639
],
[
0.01942017,
0.02281783,
3.21341381
],
[
1.52186523,
1.44837356,
4.82883443
],
[
-0.04587137,
-0.0459632,
6.49772535
],
[
1.5753882,
1.57411138,
7.87984721
],
[
-0.05252073,
3.11141881,
-0.07849067
],
[
1.53760848,
4.77974158,
1.57364055
],
[
0.0092704,
3.09497109,
3.14800294
],
[
1.60938074,
4.67773329,
4.76102934
],
[
-0.06371296,
3.17264987,
6.3794744
],
[
1.64797931,
4.78079225,
7.92318123
],
[
0.06744743,
6.3961229,
0.01054746
],
[
1.59001632,
8.04345471,
1.5603386
],
[
-0.01068009,
6.28827447,
3.20540799
],
[
1.53407133,
7.90278633,
4.7370386
],
[
0.0011437,
6.37075742,
6.42399235
],
[
1.65587122,
7.97685163,
8.04994058
],
[
3.19425453,
0.03669884,
-0.03928083
],
[
4.73662053,
1.59336305,
1.55015367
],
[
3.21734898,
0.02354201,
3.22112579
],
[
4.75989154,
1.6009237,
4.78664691
],
[
3.2122672,
-0.06366869,
6.33918008
],
[
4.68547698,
1.52722646,
7.8954159
],
[
3.17620831,
3.18645588,
0.02618509
],
[
4.71614878,
4.79998131,
1.57586917
],
[
3.22591449,
3.15956674,
3.16843701
],
[
4.82418407,
4.80395354,
4.80475252
],
[
3.18549986,
3.14736216,
6.33228017
],
[
4.84706593,
4.83737903,
7.96168363
],
[
3.21481085,
6.37347936,
-0.0091735
],
[
4.69212538,
8.0295664,
1.48347455
],
[
3.11531276,
6.37907403,
3.18420553
],
[
4.76194692,
7.96087969,
4.71927533
],
[
3.19300316,
6.31211314,
6.34238852
],
[
4.79388005,
7.91397344,
7.95726398
],
[
6.43757203,
0.0687375,
0.0078697
],
[
7.96759777,
1.62476299,
1.52290775
],
[
6.48469782,
0.00000176,
3.1719732
],
[
7.9358884,
1.63918411,
4.76520638
],
[
6.36948534,
-0.02329152,
6.28962894
],
[
7.8716408,
1.52140402,
7.98896995
],
[
6.29138195,
3.1798339,
0.00997499
],
[
7.90263584,
4.78460605,
1.51955612
],
[
6.32499172,
3.16390076,
3.203362
],
[
7.97525212,
4.76898599,
4.74080737
],
[
6.32245706,
3.20547993,
6.41983583
],
[
8.03387124,
4.84658183,
8.00237988
],
[
6.36787443,
6.43224904,
0.02452257
],
[
7.92713109,
7.87940485,
1.54902314
],
[
6.35231461,
6.32046202,
3.18779001
],
[
7.95267936,
7.95982146,
4.72432473
],
[
6.34357862,
6.37692053,
6.35493543
],
[
7.99827956,
7.9725533,
7.94232673
]
] |
[
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_4691027298423337335098769
|
4691027298423337335098769923267639920902524609043562440059084975091560095334092606678341693739995415764420098115814119388544180645266073032096832121941623
| 2025-04-16T18:36:58
|
DS_gh9s2sopu064_0
| 1
|
VASP
|
DFT-PBE
| -681.395941
|
[
[
-0.23693618,
-1.23533399,
0.1658212
],
[
0.77344877,
-0.09802066,
0.55888886
],
[
1.15798506,
0.23646565,
-0.20028163
],
[
0.5055597,
0.28849185,
0.21760999
],
[
0.47191022,
0.79790136,
1.13397114
],
[
-0.2960845,
-0.05162198,
-0.46010773
],
[
-0.34261913,
-0.17665309,
0.86048269
],
[
0.54149016,
-0.31913653,
-1.11386511
],
[
0.87581035,
-0.47418506,
0.2189509
],
[
-0.20581785,
-0.36848235,
0.63919617
],
[
1.45433445,
-0.38402145,
0.17309708
],
[
0.04179145,
0.27661132,
-0.26571444
],
[
-0.06616492,
0.11160108,
0.54974544
],
[
0.62110381,
0.13709497,
-0.71054469
],
[
0.38276046,
-0.6454285,
-1.05942764
],
[
0.07978703,
-0.38487884,
0.38370675
],
[
0.47836636,
-0.46223474,
1.12670577
],
[
-0.42278433,
0.85269412,
-0.08709036
],
[
-0.1377454,
-0.23716102,
1.54126544
],
[
0.58120496,
1.00897788,
-1.71480762
],
[
-0.0198151,
-0.02958176,
-0.65553082
],
[
-1.03243936,
0.23397801,
-0.47933009
],
[
0.04165791,
1.21306879,
0.39203942
],
[
-0.15708246,
-0.32771204,
-0.70341823
],
[
0.18346557,
0.07364136,
0.25170888
],
[
-1.07092574,
-0.42499021,
-0.67841989
],
[
1.19257979,
-0.04415621,
-0.49524383
],
[
-1.35468497,
-0.21732404,
0.58235224
],
[
0.58897273,
-0.18441863,
-0.36504261
],
[
-0.02242185,
0.5447407,
-1.01049485
],
[
-0.08174624,
-0.22200785,
1.68971527
],
[
-1.49182413,
0.44246918,
-0.20773429
],
[
-0.09995812,
-0.58338515,
0.14092284
],
[
-1.5158858,
0.2359419,
-0.36017137
],
[
0.6435302,
-0.13837742,
0.26668532
],
[
0.76796588,
-0.13770507,
-0.87973256
],
[
-0.65905303,
0.04965896,
0.4855583
],
[
0.40580099,
-0.66274604,
-1.13559064
],
[
-0.17617373,
0.55487217,
0.14751596
],
[
-0.69086849,
-0.70451214,
0.79091987
],
[
-0.57040546,
0.86838913,
0.32341256
],
[
0.3461816,
-0.99050328,
-0.78810861
],
[
-1.50803429,
0.25097114,
0.46282584
],
[
0.82384733,
0.21211212,
-0.70200961
],
[
-1.15455179,
0.35717831,
0.40272898
],
[
0.61521535,
-0.39810314,
0.67942538
],
[
0.28854568,
-0.55677736,
-0.38318039
],
[
0.54078119,
0.25766503,
-0.11348323
],
[
-2.12899263,
-0.02657751,
0.33625994
],
[
1.0463317,
0.08138147,
0.04315901
],
[
-0.73042502,
0.80580773,
-0.51194923
],
[
1.24401454,
0.67837107,
0.15434964
],
[
-0.52100275,
-0.08404926,
0.3622586
]
] |
[] | null | null | null | null | null | null | 2.155548
| 1.094881
| null |
CO_3471562694545794017726264
|
3471562694545794017726264604049153614497281723858339294815025116446212413167525242142273390290780636746872022921217803489462374257288839648487889444879467
|
4658201882505213041281496454948972251683099485001055229556483148983670896244728277799733039943040009351385628062373063460401051150902523630537841704242223
|
[
[
9.50953729054,
0,
0
],
[
0,
9.50953729054,
0
],
[
0,
0,
9.50953729054
]
] |
[
[
1.61445409,
1.65816401,
1.58181239
],
[
-0.02576191,
0.01743301,
3.0987843
],
[
1.51391412,
1.58029881,
4.76910576
],
[
-0.03799216,
-0.01944842,
6.32319793
],
[
1.53876271,
1.51346679,
7.86003409
],
[
0.02911081,
3.14040538,
0.00212174
],
[
1.62679324,
4.77629941,
1.56480371
],
[
-0.01614044,
3.18937994,
3.21599521
],
[
1.5470771,
4.80113097,
4.75000464
],
[
-0.01020203,
3.19028844,
6.31474642
],
[
1.48847463,
4.77251173,
7.9026073
],
[
0.01239763,
6.34868288,
-0.00921311
],
[
1.60134549,
7.94037694,
1.55555227
],
[
-0.00872197,
6.34743651,
3.19290505
],
[
1.56906267,
7.95128361,
4.81806033
],
[
-0.02955007,
6.36092487,
6.32575266
],
[
1.52807911,
7.96723035,
7.87805585
],
[
3.15335474,
-0.04546657,
0.00427851
],
[
4.76664103,
1.59584436,
1.51263697
],
[
3.11425714,
-0.05130562,
3.28051861
],
[
4.74441509,
1.58512757,
4.79118014
],
[
3.22573625,
-0.02152999,
6.38236195
],
[
4.76808218,
1.5145189,
7.91057134
],
[
3.16211355,
3.16276937,
0.02071704
],
[
4.76442583,
4.75259419,
1.5954961
],
[
3.20670879,
3.18037658,
3.22032864
],
[
4.69334682,
4.75949837,
4.79632389
],
[
3.20470171,
3.16396475,
6.34095496
],
[
4.69619116,
4.74434192,
7.97734126
],
[
3.1484903,
6.31371104,
0.05238642
],
[
4.78465806,
7.9473536,
1.50173004
],
[
3.24036714,
6.33514307,
3.19414561
],
[
4.78032497,
7.95820398,
4.74373273
],
[
3.21463718,
6.33398674,
6.38692511
],
[
4.73368392,
7.91526006,
7.91320743
],
[
6.35314231,
0.0090295,
0.03158164
],
[
7.99724721,
1.57531089,
1.52815612
],
[
6.31626861,
0.04061146,
3.20018393
],
[
7.9151586,
1.55695029,
4.72499566
],
[
6.39955112,
0.02243799,
6.30890854
],
[
7.97190571,
1.52783588,
7.91977282
],
[
6.34217146,
3.21906828,
0.04015909
],
[
8.01923152,
4.74640388,
1.56847826
],
[
6.29766483,
3.15802042,
3.20021437
],
[
7.9412706,
4.72870299,
4.73015243
],
[
6.31477807,
3.18476855,
6.33130319
],
[
7.87192858,
4.77746921,
7.93888369
],
[
6.32688763,
6.34539197,
0.00481251
],
[
8.10250155,
7.95593866,
1.52773733
],
[
6.30546087,
6.34613995,
3.14160546
],
[
7.93676397,
7.86197631,
4.7492339
],
[
6.2698793,
6.30195895,
6.33590686
],
[
7.93954309,
7.92632623,
7.91334486
]
] |
[
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_4691371928673930342041312
|
4691371928673930342041312914480247891069567273671881278034952599768458618207332640140974760598647107234492189934343684002227407813418433351640080817207090
| 2025-04-16T21:51:46
|
DS_gh9s2sopu064_0
| 1
|
VASP
|
DFT-PBE
| -1,485.304747
|
[
[
3.40512611,
-1.32157954,
0.0644142
],
[
-1.65977914,
0.50140068,
-3.53821385
],
[
1.4307288,
-0.16858148,
-0.57750492
],
[
0.9968142,
0.26571402,
-3.23924693
],
[
-1.73523629,
-0.76781661,
-2.05612921
],
[
2.52481604,
-3.46946389,
-2.90111009
],
[
-0.73268111,
-2.78806576,
-0.95068599
],
[
-5.84465634,
-2.32202542,
0.04944174
],
[
-3.29761009,
9.59087848,
0.9501133
],
[
1.05073225,
0.5228529,
0.33107879
],
[
-0.69256071,
0.95847525,
1.61841453
],
[
-4.33276545,
0.89800803,
-2.58496515
],
[
-1.44090685,
0.23211396,
-4.97173986
],
[
-0.99524547,
1.44607296,
2.47565253
],
[
0.76435276,
-0.57031111,
1.8440213
],
[
-1.78375629,
1.38351415,
-0.46032554
],
[
0.78523582,
2.46875127,
-1.09912719
],
[
-4.30835811,
-7.1765256,
3.29897642
],
[
2.55258371,
0.92960935,
3.34555494
],
[
-0.57146739,
-2.16108221,
1.27411501
],
[
2.19852033,
1.40089604,
1.00680308
],
[
1.6739,
0.78022924,
2.00152943
],
[
-1.89392611,
-4.25634428,
2.12380863
],
[
4.7137975,
-1.01260168,
-0.38093302
],
[
0.01115066,
-0.25027162,
1.80340608
],
[
-0.66729042,
1.77807715,
-2.22048383
],
[
-0.65807324,
0.0579254,
-0.71050673
],
[
-0.77936427,
4.19850697,
1.58611429
],
[
1.36486394,
-2.29968268,
-0.1381158
],
[
2.50104054,
0.50203794,
1.8312232
],
[
0.28253443,
-1.32353481,
-2.33525513
],
[
2.19797176,
-2.65383681,
0.18249142
],
[
-0.50549485,
3.65485729,
0.11292333
],
[
2.13096601,
0.16105598,
6.41996394
],
[
-4.05294876,
2.90086953,
0.1780586
],
[
-2.47371971,
-0.66943424,
-3.46656536
],
[
-0.65373836,
-1.71422595,
2.80092768
],
[
-2.07049962,
2.24223636,
0.83613218
],
[
-2.79398122,
-1.39626319,
1.39101622
],
[
-0.508039,
6.02348315,
-1.08938469
],
[
3.85701521,
1.03676111,
-1.00622085
],
[
-1.1504412,
-1.53795581,
5.03853863
],
[
4.69758952,
1.12364309,
0.79029377
],
[
0.79630181,
-7.2498516,
-2.20817221
],
[
-5.47017036,
0.36243461,
-0.13637842
],
[
-1.41282248,
-0.65817715,
2.68999192
],
[
0.56706743,
-0.0701356,
1.49765327
],
[
5.14500105,
-0.59611243,
0.54311858
],
[
3.05972813,
6.77251944,
-2.80302144
],
[
-5.18283921,
0.0597452,
-3.90070182
],
[
2.44925807,
7.96079324,
-0.86455553
],
[
4.57336171,
0.82219076,
0.34947417
],
[
-0.07692498,
1.02352339,
-2.8488866
],
[
-2.22325216,
-7.01717325,
3.74026268
],
[
-4.29442636,
-0.98705516,
-0.59166202
],
[
1.00393051,
1.78949815,
4.65745128
],
[
-0.2555735,
-3.00441835,
-1.59641714
],
[
-1.46801445,
-0.7324465,
-2.45754248
],
[
0.06880656,
-0.35048711,
0.56997069
],
[
1.45273201,
1.2565616,
0.52143468
],
[
1.33428097,
-2.77409412,
0.19328369
],
[
0.08344133,
-1.27386052,
0.32875362
],
[
2.75778947,
1.08298731,
3.0748689
],
[
-3.62766371,
-2.06186884,
-1.23012011
],
[
2.47640252,
2.77377243,
0.50824343
],
[
-2.09401309,
-1.43130383,
0.92156569
],
[
8.11173119,
6.36366143,
1.5180812
],
[
-6.80778089,
-8.29469619,
2.52275567
],
[
1.87443091,
2.11284497,
-1.64533004
],
[
1.8979542,
-1.05970418,
-2.06613121
],
[
-2.23215795,
-3.30439507,
-1.83721967
],
[
-4.58130975,
4.78147438,
1.57330913
],
[
0.93944629,
-2.90983828,
-5.30689573
],
[
3.97491347,
2.48077076,
5.207185
],
[
-1.86303806,
-1.12304742,
0.10856252
],
[
0.69384567,
-0.34345424,
0.89674905
],
[
-6.27552124,
-6.52634445,
2.7674438
],
[
4.50611723,
1.83260215,
1.76496027
],
[
-3.81077466,
-1.68485089,
1.48024662
],
[
3.16340097,
-1.14617483,
-2.07819868
],
[
1.65456058,
3.20298428,
0.11005628
],
[
2.78042023,
-3.67364009,
1.1826225
],
[
3.44694752,
0.47814894,
0.9976662
],
[
1.71617008,
2.3311785,
-0.7788495
],
[
1.84290524,
3.67770865,
-0.63021864
],
[
0.46548779,
-3.382568,
-3.70388371
],
[
-0.1042276,
3.60387292,
-3.21832312
],
[
-0.29524451,
-4.40149249,
-1.5394582
],
[
-3.58834912,
0.51812864,
0.84223947
],
[
-1.81757332,
-1.73091829,
-1.64708833
],
[
1.77790107,
-1.1803958,
-1.3734229
],
[
1.10580208,
2.7497397,
1.2803949
],
[
1.0755609,
-1.08676268,
-2.75395934
],
[
0.92645116,
1.34385405,
-0.63949413
],
[
-2.00732962,
-1.68325757,
-0.5926555
],
[
1.1923024,
2.94423286,
3.96594101
],
[
-3.70831901,
2.55336371,
8.60922424
],
[
2.1800318,
4.45114986,
1.56227213
],
[
4.05014593,
-3.38896069,
-10.4200788
],
[
1.76227431,
0.81924465,
-0.38076777
],
[
-4.58500953,
1.10947136,
-5.8089673
],
[
0.00613051,
-0.97163875,
-1.40025837
],
[
-0.3153787,
-1.43798251,
3.48319921
],
[
0.94800124,
-2.04325477,
-3.59986861
],
[
2.4744627,
2.2288964,
0.09139491
],
[
1.07954329,
-2.84829251,
0.93316845
],
[
1.37161409,
-2.18732865,
-3.17542788
],
[
2.15955987,
6.94640423,
-0.53390241
],
[
-4.09862777,
-0.74862432,
-4.96939568
],
[
-0.64588016,
1.64994111,
0.20600248
],
[
0.42405575,
1.13448802,
-3.44254181
],
[
-1.90254083,
-0.95399399,
0.04729556
],
[
-3.96817448,
-0.86353831,
3.26499761
],
[
-0.48868424,
-2.36491847,
1.17245741
],
[
-1.93536934,
4.34195507,
3.15125513
],
[
-7.81565172,
-4.65866521,
-1.56308037
],
[
-2.64687468,
6.26993377,
-3.97805864
],
[
2.49723723,
-5.45866737,
2.69835414
],
[
3.41346217,
0.05751342,
3.53728943
],
[
1.42370442,
0.30957266,
-2.8670352
],
[
-2.71961143,
3.69748964,
1.59236178
],
[
-0.69093727,
-4.40562066,
-5.13990043
],
[
1.39590379,
0.03366811,
-0.64992667
],
[
1.10820699,
-2.0373149,
6.23544624
],
[
-0.27698393,
-1.18562932,
0.12813544
],
[
0.43299808,
2.33179087,
-1.27154827
],
[
3.6217885,
3.22982086,
-0.71433314
],
[
2.4862793,
-3.39534437,
6.20803835
]
] |
[] | null | null | null | null | null | null | 11.6819
| 4.406559
| null |
CO_7357230221103405746344022
|
7357230221103405746344022650343496898742176530517897209523715900990422666900666204254655011187508668366973297556306232464590268878541918223304163306704375
|
6390539460043147098403324537877091880978463520067579533304629409845053488424664999934386309096779810290456614780182529650959395617205098388104905495704582
|
[
[
12.88,
0,
0
],
[
0,
12.88,
0
],
[
0,
0,
12.88
]
] |
[
[
5.99868,
3.71385,
5.77512
],
[
4.0209,
4.53612,
4.82821
],
[
1.52042,
3.78328,
3.20722
],
[
5.91122,
2.32079,
3.59081
],
[
3.88811,
2.71928,
1.63549
],
[
3.50218,
2.16671,
4.26773
],
[
3.56469,
5.78905,
0.31518
],
[
1.70899,
2.46757,
5.68134
],
[
2.7312,
0.327274,
1.31073
],
[
6.12219,
2.18788,
0.0457441
],
[
1.02689,
4.93363,
0.32755
],
[
3.50516,
0.22996,
6.38096
],
[
5.7032,
0.701353,
5.59768
],
[
1.03636,
1.94274,
0.240289
],
[
4.92598,
4.84603,
2.21709
],
[
1.69034,
4.98765,
5.72785
],
[
3.42197,
3.58341,
9.54284
],
[
1.86845,
6.23673,
10.6965
],
[
5.62374,
3.97487,
8.22893
],
[
3.73018,
3.02572,
6.97012
],
[
3.16616,
0.977495,
9.27155
],
[
2.3547,
3.29116,
11.6401
],
[
0.220423,
3.86225,
10.3775
],
[
4.09471,
6.42803,
10.1542
],
[
5.67282,
1.2014,
7.88254
],
[
0.859092,
5.19926,
8.55664
],
[
1.33429,
2.53016,
8.25852
],
[
5.95663,
1.68611,
10.2523
],
[
4.84075,
4.39174,
11.6154
],
[
3.62214,
5.68958,
7.1699
],
[
3.92646,
1.16308,
12.12
],
[
0.842195,
0.992585,
10.6859
],
[
2.9125,
7.98771,
0.720643
],
[
0.505441,
10.293,
1.77596
],
[
2.46239,
10.287,
5.87782
],
[
5.5235,
13.0738,
1.5183
],
[
3.22574,
9.34635,
3.14249
],
[
5.10559,
7.68876,
2.09456
],
[
0.930939,
9.22558,
4.04406
],
[
0.640078,
11.9964,
-0.0601977
],
[
4.68031,
10.3531,
5.33761
],
[
4.20947,
12.6152,
3.41811
],
[
5.34886,
10.3173,
2.34753
],
[
3.0425,
11.1042,
1.46035
],
[
2.82462,
7.70581,
5.47263
],
[
0.74587,
7.55296,
1.73394
],
[
1.2265,
12.2989,
3.38523
],
[
4.81923,
6.89299,
4.56639
],
[
-0.404027,
11.14,
5.72205
],
[
2.91248,
6.27359,
3.2509
],
[
2.59272,
8.37828,
10.5631
],
[
1.58786,
9.83485,
12.4324
],
[
5.01403,
10.5965,
12.7191
],
[
5.38036,
9.88462,
9.61601
],
[
1.59889,
12.5208,
7.99367
],
[
5.28864,
12.182,
9.84803
],
[
3.93122,
11.3959,
8.02421
],
[
5.12569,
8.05998,
12.3791
],
[
2.69151,
11.5659,
10.5774
],
[
1.06712,
9.84468,
7.99977
],
[
1.90275,
7.54562,
8.14277
],
[
0.151359,
7.15282,
6.43408
],
[
5.6017,
6.95768,
8.32981
],
[
0.0259449,
8.12411,
9.69266
],
[
3.98196,
8.59622,
7.46957
],
[
0.213715,
7.92538,
12.2008
],
[
9.96321,
4.62999,
4.1979
],
[
8.55603,
2.96415,
4.30199
],
[
11.9238,
3.67656,
2.96413
],
[
9.8216,
1.96451,
2.57
],
[
9.38472,
2.79801,
0.244725
],
[
7.62038,
5.14239,
3.99521
],
[
12.3103,
0.919791,
2.26294
],
[
11.9937,
1.75759,
4.39889
],
[
10.2918,
2.80636,
6.63275
],
[
12.7758,
6.42136,
4.10944
],
[
7.45249,
3.79292,
1.58466
],
[
9.33791,
4.92607,
1.75236
],
[
10.1787,
0.398108,
4.81552
],
[
6.67467,
6.49141,
6.36448
],
[
10.306,
5.77171,
6.36673
],
[
6.88684,
6.31489,
1.61843
],
[
7.78366,
0.250134,
1.92758
],
[
11.6192,
3.59651,
0.402236
],
[
9.82221,
-0.238234,
7.67579
],
[
9.11721,
6.29157,
12.6416
],
[
9.1087,
1.96522,
9.00612
],
[
7.62805,
5.29837,
9.51461
],
[
12.1132,
5.86412,
11.2916
],
[
8.45093,
4.54878,
7.33748
],
[
10.6673,
4.95247,
8.82803
],
[
10.1379,
3.38545,
10.7427
],
[
7.30476,
4.54858,
12.1236
],
[
12.3749,
3.96725,
6.6903
],
[
11.6294,
1.39241,
11.9444
],
[
8.32548,
1.33492,
11.2196
],
[
11.815,
1.63726,
9.05199
],
[
7.81358,
1.86033,
6.52109
],
[
12.1373,
0.980021,
7.06997
],
[
6.55792,
8.62866,
4.52928
],
[
11.5795,
10.3244,
0.315691
],
[
9.03536,
7.64112,
2.77573
],
[
10.9835,
9.4704,
2.56106
],
[
11.5241,
9.11004,
5.82829
],
[
10.3308,
8.15435,
0.190592
],
[
10.1879,
12.1763,
2.42867
],
[
8.15596,
10.0664,
2.96571
],
[
7.47173,
8.09512,
0.308434
],
[
7.13463,
11.4002,
4.55018
],
[
9.73253,
10.6902,
4.9577
],
[
11.4014,
6.16268,
2.17366
],
[
9.12839,
8.22001,
5.3585
],
[
7.13612,
12.1364,
11.874
],
[
8.70499,
10.3786,
13.111
],
[
10.6648,
11.7041,
10.2654
],
[
8.48721,
8.13597,
8.18769
],
[
9.60739,
10.0921,
7.85118
],
[
10.9209,
8.03736,
7.7973
],
[
9.48513,
6.8816,
9.98128
],
[
6.5393,
10.0808,
7.6054
],
[
7.06264,
7.0793,
10.8248
],
[
7.90249,
12.6439,
9.5313
],
[
11.873,
11.2299,
8.16969
],
[
10.3873,
9.33716,
9.96639
],
[
7.84724,
10.0181,
10.4499
],
[
12.8773,
10.3983,
10.6615
],
[
9.50891,
12.5647,
12.9026
],
[
7.74622,
12.446,
6.34534
]
] |
[
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_1063757879906314340100860
|
10637578799063143401008603307480236422572712732416281708278922799476730499370162945141732760749378066571246928595552199081746152096117439062217504443357377
| 2025-04-16T21:13:01
|
DS_gh9s2sopu064_0
| 1
|
VASP
|
DFT-PBE
| -12.753982
|
[
[
0,
0,
0
]
] |
[
[
-0.1499339498600502,
-0.07688308785756871,
-0.010075637124157651
],
[
-0.07688308785756871,
-0.2492238322202505,
-0.0742297745053905
],
[
-0.010075637124157651,
-0.0742297745053905,
-0.12491201835173138
]
] | true
| null | null | null | null | null | 0
| 0
| null |
CO_9042963134989544589702240
|
9042963134989544589702240218879603704726898514711446515276552130718068865880191847308471741970925684668090393844041976871454321882461104516185311390184848
|
3718936486043668923160162679427371958765573814780247206695035387733289721113816702043723131908671086511828678775358062169892651090299505919646067593535835
|
[
[
3.1402951913,
0,
0
],
[
-0.228084927096,
2.9980068271,
0
],
[
1.47060451174,
1.3969469087,
1.59735347196
]
] |
[
[
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_1021643899104593072848500
|
10216438991045930728485003972244929315952390110001204028918871134272815021427814271003338249507529132573700546126903760521712058745252107254711583629164632
| 2025-04-16T22:03:29
|
DS_gh9s2sopu064_0
| 1
|
VASP
|
DFT-PBE
| -149.361011
|
[
[
-0.5553982,
-0.70608679,
-0.47589121
],
[
0.13669489,
0.55587995,
0.45288518
],
[
0.77651726,
-0.69256049,
-0.40009324
],
[
-0.91182821,
1.01966039,
0.45009283
],
[
-0.01204631,
-0.20775808,
-0.03447443
],
[
0.01954656,
-0.20553385,
0.35660066
],
[
-0.41873685,
0.0653887,
0.5384196
],
[
0.52216365,
-0.08871445,
-0.34640735
],
[
0.2545045,
0.17690633,
-0.1927026
],
[
0.29884124,
-0.14433603,
0.04416588
],
[
0.04478933,
-0.45326306,
0.28328574
],
[
-0.15504787,
0.6804174,
-0.67588107
]
] |
[] | null | null | null | null | null | null | 1.440042
| 0.704173
| null |
CO_8376092238350433159078689
|
837609223835043315907868934974621992336370823044078287801455218648916787574253279091977421094950053384665613951674251874114562181764622142070586813097193
|
10586955121790380520620217779642829727141558571615779566051092718241445412204160525503106351551100427436675797074352151231397792455309735071590016478270764
|
[
[
23.5269376698,
0,
0
],
[
0,
4.50426548437,
0
],
[
0,
0,
3.18499724956
]
] |
[
[
0.13442991,
0.01661115,
0.06983115
],
[
2.27178813,
2.23166788,
-0.0212035
],
[
2.23785682,
0.01483365,
1.63629999
],
[
0.1701402,
2.16676532,
1.56927201
],
[
4.50472923,
0.0250998,
0.01126509
],
[
6.73494427,
2.26025036,
-0.03648157
],
[
6.75924219,
-0.00473949,
1.53458879
],
[
4.4813245,
2.27592774,
1.60912502
],
[
8.98081801,
-0.02317895,
0.01062268
],
[
11.13621335,
2.28535726,
-0.01497728
],
[
11.15886857,
0.05288169,
1.54693357
],
[
8.99363708,
2.21132004,
1.6397148
]
] |
[
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_110"
] | null |
data/MD/8697/MD_7832766191902810065318697.json
|
data/MD/0195/MD_4327331881673786914480195.json
| null |
{"configuration_type": "surface_110", "hash": "4327331881673786914480195556673273940349422581942307084997438279347333972785662489397082441091555715998049713379715596742558668780748913188513100581485315", "id": "MD_4327331881673786914480195"}
|
{"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_1063909870286490805412218
|
10639098702864908054122185873735268915029801344382815691826369876616253906343161185964255470445425415933073159865932003289038609278110636812097934365464548
| 2025-04-16T21:09:01
|
DS_gh9s2sopu064_0
| 1
|
VASP
|
DFT-PBE
| -12.929068
|
[
[
0,
0,
0
]
] |
[
[
-0.021258356780255425,
0.0006706332972563799,
0.011770786588135242
],
[
0.0006706332972563799,
0.01584441147774032,
-0.03958280457756059
],
[
0.011770786588135242,
-0.03958280457756059,
-0.05492193283025322
]
] | true
| null | null | null | null | null | 0
| 0
| null |
CO_1081127797257215738754413
|
10811277972572157387544138852916993661502222762075672272012916461307616420846506844840043082353207700374653599600857278972917725192649984371918389290379511
|
8907340453166837344106322859994706285392622834814996750297725553083533963015989123274522690506597133495571162336201984894573678276054080866786573915331368
|
[
[
3.17537536237,
0,
0
],
[
-0.0042314581802,
3.2323538112,
0
],
[
1.60627974294,
1.54651835239,
1.56083013199
]
] |
[
[
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_1021779763480017729286792
|
10217797634800177292867923451360263498011289197730724512417889907149333756475529706958536631273855831957266616164363328912608455742905413121152662199415410
| 2025-04-16T18:27:49
|
DS_gh9s2sopu064_0
| 1
|
VASP
|
DFT-PBE
| -25.452857
|
[
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
0.06171347936065134,
-0.07473937812175181,
0.028344889053056387
],
[
-0.07473937812175181,
0.007128830075120242,
0.0022768725386711373
],
[
0.028344889053056387,
0.0022768725386711373,
-0.15543245934127362
]
] | true
| null | null | null | null | null | 0
| 0
| null |
CO_1873128737507640214838190
|
1873128737507640214838190649181511523703357635147710158878796770099775581749150209780573352036698931305880252064337143258883904046782423798369153051696776
|
4556578472623802817491914851163660249247346310808184772332603463862162116489100795151301291963273352986627132944578513739826855627673280975016665445514856
|
[
[
3.41517221035,
-0.228924415053,
0.267633200434
],
[
-0.0755718889534,
3.20843459498,
0.0365633250194
],
[
-0.168682100412,
-0.0397776713277,
2.93653703446
]
] |
[
[
0,
0,
0
],
[
1.58545911,
1.46986625,
1.62036678
]
] |
[
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_1021045210392333950312874
|
10210452103923339503128744228363880446947840160133125725805049908665525459351811588501290675488241666212898727078222909895688332900127103538340597679028845
| 2025-04-16T20:26:39
|
DS_gh9s2sopu064_0
| 1
|
VASP
|
DFT-PBE
| -678.742927
|
[
[
1.21207335,
-1.15267092,
-2.74335063
],
[
-1.22951847,
0.29379884,
0.54608444
],
[
1.24265945,
0.14113984,
0.18127824
],
[
-0.35692346,
0.29487106,
-0.55950066
],
[
0.4622888,
-0.18951709,
1.19376836
],
[
0.17169847,
-0.0605059,
0.23509085
],
[
2.35717564,
0.93054357,
0.59974215
],
[
-0.38893373,
0.53614223,
0.47349287
],
[
1.17222174,
0.24647642,
0.16586285
],
[
0.45832841,
0.05190069,
1.19630109
],
[
1.55337634,
-0.73341181,
0.05253798
],
[
-1.54072723,
-1.26913818,
-0.33825339
],
[
-0.00850745,
0.14934084,
-0.36934115
],
[
-1.53792219,
0.37054766,
-1.50808608
],
[
1.01305451,
0.34353026,
-0.05955266
],
[
-0.39154735,
-0.1189284,
-0.09196053
],
[
1.71563115,
-0.81705436,
0.17206539
],
[
-0.12729081,
1.02822886,
0.37027643
],
[
0.55450518,
-0.66888237,
-0.96306111
],
[
-1.15334732,
-0.23124822,
-0.67672853
],
[
1.58332199,
0.03338407,
0.41137616
],
[
-1.32400229,
0.30102689,
0.26428197
],
[
-0.99766164,
1.07894328,
-0.30929824
],
[
-1.03568894,
0.39233299,
-0.12086742
],
[
-0.21189967,
-0.51518974,
1.70638377
],
[
-0.48487492,
0.64290895,
-0.71431498
],
[
1.24228968,
-0.99288979,
1.18329519
],
[
-1.29253903,
-0.55850813,
0.08816317
],
[
0.538514,
0.1704985,
-1.32223644
],
[
-0.96056362,
0.80197137,
-0.56512092
],
[
0.67821438,
0.56798026,
1.58886725
],
[
-1.06220401,
0.90674509,
-0.55620925
],
[
-0.1003442,
0.44391904,
1.70116592
],
[
-1.23697094,
0.36472658,
0.38032498
],
[
0.50260649,
-0.23197875,
1.34985505
],
[
-0.19393323,
-0.28291114,
-1.00546342
],
[
0.41397815,
-1.18480647,
0.95948269
],
[
-0.13043442,
-2.12975979,
-0.35757016
],
[
-0.34082587,
0.8203483,
-0.37132152
],
[
1.00363561,
-0.9972976,
0.66936791
],
[
-0.17791287,
1.51331779,
0.04723955
],
[
0.11991497,
-1.49658895,
-1.87196429
],
[
-1.52487606,
0.7555463,
1.51305876
],
[
1.28713912,
-0.68874514,
0.0168784
],
[
-0.6671111,
0.891527,
-0.37900166
],
[
2.61804205,
-0.05613167,
-0.61755498
],
[
-1.29649832,
0.63310918,
0.19910242
],
[
0.64254332,
-1.39277348,
-1.25536913
],
[
-0.77476211,
0.34000818,
-1.06763637
],
[
0.1633718,
-0.6243527,
0.15306544
],
[
-2.5427334,
1.7147864,
-0.10354909
],
[
0.92757585,
-0.48967588,
-0.16948781
],
[
-0.54360578,
0.12336605,
0.67839116
]
] |
[] | null | null | null | null | null | null | 3.213058
| 1.49988
| null |
CO_7105651323872839533436560
|
7105651323872839533436560042344679025636335463041829062973483820067987596429261827695635431743533909922731005255629286792336891748954294593141035327642837
|
8139725191574434642680638085731349594794892570913392193536646407188245997617233689877951808024917949580517765142985145454262135200699373281140560473515168
|
[
[
9.5333747056,
1.33054787026e-7,
5.7617177516e-8
],
[
1.33054787541e-7,
9.53337451035,
-2.34862443313e-7
],
[
5.76171779017e-8,
-2.34862444047e-7,
9.53337444411
]
] |
[
[
1.49258236,
1.6241358,
1.75218557
],
[
0.08671871,
-0.04393487,
3.17362339
],
[
1.51057994,
1.55560002,
4.78928148
],
[
0.01265686,
-0.0453084,
6.38051115
],
[
1.56887018,
1.58300253,
7.86822608
],
[
-0.01596604,
3.12492481,
-0.07011587
],
[
1.48004897,
4.6832887,
1.54297106
],
[
-0.04022657,
3.13052202,
3.16609736
],
[
1.53138275,
4.69639376,
4.78998113
],
[
-0.08237647,
3.12264531,
6.30557535
],
[
1.51094124,
4.80697073,
7.94722527
],
[
0.0985217,
6.49638394,
0.02900895
],
[
1.62772178,
7.95230133,
1.6212069
],
[
0.12979677,
6.27564246,
3.26339091
],
[
1.61994948,
7.88447666,
4.78754437
],
[
0.03842749,
6.32042216,
6.39450459
],
[
1.48787047,
8.03889197,
7.95945103
],
[
3.14951037,
-0.05348984,
-0.0280992
],
[
4.70999967,
1.65935456,
1.65780728
],
[
3.24461638,
-0.00471893,
3.19611789
],
[
4.65192779,
1.61925153,
4.76634477
],
[
3.23129685,
-0.03597175,
6.31198517
],
[
4.82008383,
1.51522059,
8.01392209
],
[
3.18784497,
3.10947146,
0.01068103
],
[
4.77168688,
4.83662751,
1.50440757
],
[
3.13653787,
3.15366725,
3.22088176
],
[
4.69143769,
4.8341049,
4.69395998
],
[
3.18527435,
3.20607376,
6.38451567
],
[
4.72330333,
4.77810576,
8.03233395
],
[
3.20187865,
6.31768657,
0.00671221
],
[
4.73889465,
7.95795655,
1.47409905
],
[
3.23007835,
6.28995056,
3.15767922
],
[
4.83477856,
7.93592366,
4.59468852
],
[
3.2305326,
6.33131546,
6.33708869
],
[
4.73622955,
7.95835923,
7.8234225
],
[
6.4029844,
0.04313435,
0.0841821
],
[
7.92073008,
1.68255781,
1.52771505
],
[
6.40580947,
0.17442061,
3.17868008
],
[
7.91698751,
1.53098823,
4.79668188
],
[
6.29942279,
0.04412569,
6.28392785
],
[
7.95884881,
1.41594839,
7.97498137
],
[
6.35762477,
3.3113902,
0.09683323
],
[
8.06020006,
4.77453209,
1.49255816
],
[
6.25848446,
3.2866323,
3.18784302
],
[
7.92516129,
4.67576912,
4.79256398
],
[
6.1570683,
3.18993405,
6.43127746
],
[
7.98473578,
4.72265938,
7.92664542
],
[
6.39186902,
6.52106719,
0.04647905
],
[
8.06853227,
7.9730883,
1.6783053
],
[
6.43109007,
6.4190595,
3.12740162
],
[
8.13298914,
7.79411624,
4.76629513
],
[
6.32387382,
6.38065901,
6.35328247
],
[
7.97111521,
7.94559796,
7.89605503
]
] |
[
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_1021349582549176752364320
|
10213495825491767523643200234595441054147167203576530001198570287349471843954468797168981921977628413957752994589794621250934738119532460100188882839996596
| 2025-04-16T19:00:21
|
DS_gh9s2sopu064_0
| 1
|
VASP
|
DFT-PBE
| -25.144752
|
[
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
0.16938210386233415,
0.07713001479719599,
0.05043233287196833
],
[
0.07713001479719599,
0.15580736607274098,
0.00038974488323728027
],
[
0.05043233287196833,
0.00038974488323728027,
0.08498549231240378
]
] | true
| null | null | null | null | null | 0
| 0
| null |
CO_5233707240672537813874871
|
5233707240672537813874871954960880740153079980019730266674103468449981237182229323133108251947593818695445032648443036744617917317099924112707004273101085
|
7877520365060190974744130866926429297400264332373282008900104695318707076727862534339371545269627063741955767000965646292961497128151467797904181183731564
|
[
[
3.43437998627,
0.197751716546,
0.251358218276
],
[
0.272940098872,
3.37277946468,
-0.0219583578118
],
[
0.124583964972,
0.214506553066,
3.14943824723
]
] |
[
[
0,
0,
0
],
[
1.91595203,
1.89251887,
1.68941905
]
] |
[
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_1021588921304412109464132
|
10215889213044121094641326460568725507862669843630565000001821520945524238322944857167457301855994443007659773511883248789887893273986645824862946598558853
| 2025-04-16T18:11:19
|
DS_gh9s2sopu064_0
| 1
|
VASP
|
DFT-PBE
| -12.929142
|
[
[
0,
0,
0
]
] |
[
[
0.02402454313115648,
-0.014485489083268214,
0.003204181700923299
],
[
-0.014485489083268214,
0.010173460933378394,
-0.004028204285489602
],
[
0.003204181700923299,
-0.004028204285489602,
0.08391272089172117
]
] | true
| null | null | null | null | null | 0
| 0
| null |
CO_3023470826408958208835480
|
3023470826408958208835480802135411411807079411014900935287448901037956353508162622393234370198142249601906181029407556456681699485209156522520583218469760
|
8020005390747582760870077861517443910812589336881257991474695489497584667235738192814119263002720237709488616476996267295358665921650962784415775826910479
|
[
[
3.18112617708,
0,
0
],
[
-0.0597392893303,
3.15695491807,
0
],
[
1.56828356215,
1.56963676395,
1.64606995833
]
] |
[
[
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_4725070012185480324248116
|
4725070012185480324248116056198908886989171743086666613015267633572513278613804158217463846283658198940428151270908293248972486534561745075077286704565294
| 2025-04-16T15:44:05
|
DS_gh9s2sopu064_0
| 1
|
VASP
|
DFT-PBE
| -12.810228
|
[
[
0,
0,
0
]
] |
[
[
0.020540720612691184,
0.025017979565838146,
-0.012867441599372698
],
[
0.025017979565838146,
0.06841673030759425,
0.034106806678292204
],
[
-0.012867441599372698,
0.034106806678292204,
0.16716899320821146
]
] | true
| null | null | null | null | null | 0
| 0
| null |
CO_1379453987284150676902427
|
1379453987284150676902427222397747063473488144276051208820761706683911910883711449451608365584376223581886785960245817557665877415640718201474346970326708
|
3651930786747564119414821208250301403250943958999293599691979027334228449468648654448846284435852199875589470567810993047412780996844697805839600431056685
|
[
[
3.11165501862,
0,
0
],
[
0.12582166013,
3.19045491668,
0
],
[
1.6014606846,
1.66999132431,
1.72274651654
]
] |
[
[
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_4719651140295649406894334
|
4719651140295649406894334187727290714137743612472826104006275816957264150711326714638171965964399264375358639200265257343465288578205650580328742290963654
| 2025-04-16T22:04:30
|
DS_gh9s2sopu064_0
| 1
|
VASP
|
DFT-PBE
| -25.763255
|
[
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-0.11658531786401179,
0.042902369119321694,
-0.049416446952259746
],
[
0.042902369119321694,
-0.059382484511764894,
0.03775971607283018
],
[
-0.049416446952259746,
0.03775971607283018,
-0.10656778878394514
]
] | true
| null | null | null | null | null | 0
| 0
| null |
CO_1300761542553412664028759
|
13007615425534126640287594354290416227609694280090273344182457510988348497188374626067731873398297365497661280357351425389580396194267995177262161061244324
|
4821699502634695426107688621096358413705610349348499772118460679106446897398355725543583207525535306020780916160920851958182893528485701055840850492883785
|
[
[
3.10298414162,
-0.0356930062352,
-0.042702848502
],
[
0.148587005703,
3.1977588931,
0.0284396231648
],
[
-0.0975026471299,
0.0625501219636,
3.12277103146
]
] |
[
[
0,
0,
0
],
[
1.57703425,
1.612308,
1.5542539
]
] |
[
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_4702131843624755349776741
|
4702131843624755349776741909701380989420231228972582924467463696832845826958955084835731573699646161631794415380372592493885972751061045372578601522910111
| 2025-04-16T21:37:17
|
DS_gh9s2sopu064_0
| 1
|
VASP
|
DFT-PBE
| -12.874866
|
[
[
0,
0,
0
]
] |
[
[
0.023470759997247168,
-0.03239328609977854,
0.01798483423480012
],
[
-0.03239328609977854,
-0.0051009708879122305,
-0.01619960284216817
],
[
0.01798483423480012,
-0.01619960284216817,
0.11556216276433307
]
] | true
| null | null | null | null | null | 0
| 0
| null |
CO_8175314275622527275400643
|
8175314275622527275400643844274824266116086885949965744390821066597125185694470409573911924502302977580506527394758529639979953444589116858026659587688785
|
1499282968279864597774322236235716886764843165581020835302259891081532112080882230193749243206349536867900679375844839572497569273344029026454630308499934
|
[
[
3.16725560081,
0,
0
],
[
-0.152674557752,
3.12203275023,
0
],
[
1.55136173509,
1.51921979514,
1.68279888876
]
] |
[
[
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_4704407209281756359395425
|
4704407209281756359395425739697025548013336504689167939411316474242376620391918736430450158208141724828560164137894803418636150610545481099963826682730662
| 2025-04-16T17:18:29
|
DS_gh9s2sopu064_0
| 1
|
VASP
|
DFT-PBE
| -25.555563
|
[
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-0.030227064482959826,
-0.049773468639171724,
-0.030042650657305568
],
[
-0.049773468639171724,
-0.17739929488428613,
0.008240545573178144
],
[
-0.030042650657305568,
0.008240545573178144,
0.034476770421640233
]
] | true
| null | null | null | null | null | 0
| 0
| null |
CO_1023281623181936040166169
|
10232816231819360401661697794244123192207995449253558908517609103372052309566248653728806532137151163039394784288859540340659445080339746205537468480431574
|
8849618907446769063232736281803504390004429779104023875313535933299182643456430038981716273976955473222631074731550786379400660046437622180391644987960834
|
[
[
3.18785039986,
-0.214103692207,
0.113851315884
],
[
-0.0215182024725,
2.95302713309,
0.224775786168
],
[
-0.246939294821,
-0.118778062791,
3.35032472552
]
] |
[
[
0,
0,
0
],
[
1.45969645,
1.31007269,
1.84447591
]
] |
[
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_4713259461922420160426657
|
4713259461922420160426657095343074309978297582167412848658421979061804130033550338882771711030899255509089760966434221452767960171868449494283881717494448
| 2025-04-16T16:09:56
|
DS_gh9s2sopu064_0
| 1
|
VASP
|
DFT-PBE
| -12.915392
|
[
[
0,
0,
0
]
] |
[
[
0.03252574745094316,
0.013176729304318069,
-0.0017538810974495657
],
[
0.013176729304318069,
-0.08781342986352038,
0.007841465408277262
],
[
-0.0017538810974495657,
0.007841465408277262,
-0.05377740621808828
]
] | true
| null | null | null | null | null | 0
| 0
| null |
CO_6039718307860962719026442
|
6039718307860962719026442379086808395102488630766795196978185888458116277580123566052785694583334532340153064815206084238142718845309994545643967870357848
|
1851854342888743809138251955558701991335234804331181819235865701971792100639010923846214851100261534392003868257589907733772244403738915582119116550384680
|
[
[
3.28342386268,
0,
0
],
[
0.0479456974103,
3.0867458571,
0
],
[
1.66284774189,
1.55729780153,
1.56807124219
]
] |
[
[
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_4713547605374268021678093
|
4713547605374268021678093348627762902605835688353561772769636168664305319197548231074669220488810542048461801063094672300411986731515094047079515554199430
| 2025-04-16T20:04:47
|
DS_gh9s2sopu064_0
| 1
|
VASP
|
DFT-PBE
| -20.51126
|
[
[
-0.75391998,
0.41327846,
-0.84396325
],
[
0.75391998,
-0.41327846,
0.84396325
]
] |
[
[
0.04447374242954324,
-0.003912707830464234,
0.0076753953904689426
],
[
-0.003912707830464234,
0.05104687911949579,
0.000990247142171012
],
[
0.0076753953904689426,
0.000990247142171012,
0.04714722173528205
]
] | true
| null | null | null | null | null | 1.204769
| 1.204769
| null |
CO_1309962079262710943320809
|
13099620792627109433208093733213218435332492047173913089637347605073014101863985677740836212832017781508684883827960913089931159209585623159075594326511490
|
4230215853332426282576209598865752935058576020876876553314672890464144012355995640332015892680971480320235034301736896822399452177146023645203290839270508
|
[
[
-0.195066237389,
2.76248159201,
2.80591759519
],
[
3.2393967204,
0.0881866245973,
3.12579477924
],
[
2.96708993616,
2.78335202319,
-0.110649938419
]
] |
[
[
0,
0,
0
],
[
1.5028551,
1.40850506,
1.45526561
]
] |
[
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_4694789851900550927566154
|
4694789851900550927566154898745330745308395383613719678577555132496573833248031625086411816921299863533042971492212366643907611687721495724535902519482450
| 2025-04-16T17:55:11
|
DS_gh9s2sopu064_0
| 1
|
VASP
|
DFT-PBE
| -145.664027
|
[
[
-0.04206846,
-0.29291561,
3.41633466
],
[
0.78794085,
-0.08162684,
-1.94353223
],
[
0.25862127,
0.5737264,
-0.67572603
],
[
-0.94774961,
-0.94892487,
-0.75720812
],
[
-0.8881366,
1.23436653,
0.33895701
],
[
-0.67441026,
-0.26039174,
0.61387988
],
[
0.48912728,
0.33403499,
-1.11809014
],
[
1.06967505,
-0.60190858,
2.76918099
],
[
-0.18891171,
0.43785044,
0.8301271
],
[
-0.01990209,
-0.39275248,
-0.46792824
],
[
0.08212565,
0.52711792,
-0.21356087
],
[
0.07368861,
-0.52857616,
-2.79243401
]
] |
[] | null | null | null | null | null | null | 3.429127
| 1.648193
| null |
CO_9197155977056402401237912
|
9197155977056402401237912219423714694415311809086324715450591013186730079654421274948924098198592916122848062699705313601842704308169725247937531247664086
|
242874194188175067549040001888825410558925294879814151083963603551559915262298389741028404675620112958879041886430788489245828471217993269587143339816833
|
[
[
4.50448285677,
0,
0
],
[
2.25224142838,
3.90099658568,
0
],
[
0,
0,
28.0992496563
]
] |
[
[
2.34703268,
1.40637394,
8.89054061
],
[
0.01017368,
2.57497304,
9.95129993
],
[
0.04610212,
-0.08391903,
10.73538826
],
[
2.38483095,
1.30601494,
11.68887493
],
[
0.12978482,
2.49767336,
12.58839009
],
[
0.07514062,
-0.02582058,
13.52138196
],
[
2.2141182,
1.25424848,
14.56305357
],
[
-0.0946037,
2.61336274,
15.33009903
],
[
-0.06246733,
-0.03295487,
16.37691735
],
[
2.16845263,
1.34517199,
17.48408199
],
[
-0.08988817,
2.59625472,
18.25859389
],
[
-0.11971078,
0.15260763,
19.20687636
]
] |
[
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_111"
] | null |
data/MD/8697/MD_7832766191902810065318697.json
|
data/MD/3374/MD_1881063074761894651153374.json
| null |
{"configuration_type": "surface_111", "hash": "1881063074761894651153374312216746206355428008226579497004803915080153686581394744847699812159559477576101259734819962189563960496583308509200532690628177", "id": "MD_1881063074761894651153374"}
|
{"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_4709343503888707646882529
|
4709343503888707646882529199806486936968858218204574582404074108667899652288101332595860576673147879665512372608201713001872885052816028622399330527425411
| 2025-04-16T18:16:00
|
DS_gh9s2sopu064_0
| 1
|
VASP
|
DFT-PBE
| -101.322978
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0.08468575,
0.07051178,
-0.02301401
],
[
-0.08468575,
-0.07051178,
0.02301401
],
[
-0.07237311,
0.0854359,
-0.12686365
],
[
0.07237311,
-0.0854359,
0.12686365
],
[
0.04232059,
0.18126255,
-0.15348711
],
[
-0.04232059,
-0.18126255,
0.15348711
]
] |
[
[
0.04806863073035249,
-0.0515634320820429,
-0.026506426581601468
],
[
-0.0515634320820429,
-0.12855620290269484,
0.082520509326601
],
[
-0.026506426581601468,
0.082520509326601,
-0.037104314629349086
]
] | true
| null | null | null | null | null | 0.241258
| 0.130761
| null |
CO_4334285347641179695221477
|
4334285347641179695221477778759753873762926792372581170103265977923457729751278033009299896529238993454159231500999745311963855227360049563421076134464945
|
7362787262057401076815746883706064252775699914184827708585533858603240606114262202667971525233760584721108373120724629019006800697183966037347904185756541
|
[
[
5.24207738567,
-0.153036134167,
-0.201686116943
],
[
-0.360280663283,
4.91846162549,
0.429686693043
],
[
-0.0887265269313,
0.227533691786,
5.07550567403
]
] |
[
[
0,
0,
0
],
[
2.3965351,
2.49647959,
2.65175313
],
[
1.13037901,
2.42097178,
0.16442182
],
[
3.75141771,
2.34445371,
0.06357876
],
[
-0.13443343,
1.34338225,
2.64517451
],
[
-0.31457376,
3.80261307,
2.86001786
],
[
2.59885706,
-0.01963464,
1.16803336
],
[
2.5544938,
0.0941322,
3.7057862
]
] |
[
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_4709719006765417237813055
|
4709719006765417237813055816902800109513835359812671754570816185403721342797013714579324834418143453493962953684109946762116055508487565441420357175182361
| 2025-04-16T16:52:33
|
DS_gh9s2sopu064_0
| 1
|
VASP
|
DFT-PBE
| -20.226192
|
[
[
-2.14195515,
1.83233193,
2.829713
],
[
2.14195515,
-1.83233193,
-2.829713
]
] |
[
[
-0.08922557224607922,
0.04667225807028796,
0.0408843559939342
],
[
0.04667225807028796,
-0.1005640030808339,
-0.04093972232430292
],
[
0.0408843559939342,
-0.04093972232430292,
-0.10512043377967223
]
] | true
| null | null | null | null | null | 3.994082
| 3.994082
| null |
CO_1279186808241847697934455
|
1279186808241847697934455102537932659530632204069163328888654233612806187388138033525523861993588403289675202734445355554422479220537020165602548642514931
|
4725067633370455346387242011098070743264946591676898674125035669924626380738173944754790132542558840301059215674557813134988458522475004082771619978861265
|
[
[
0.104506895821,
2.60244651654,
2.95220738932
],
[
2.8365242248,
-0.0861109115495,
2.93608398691
],
[
2.75621117408,
3.20982722301,
0.318002291561
]
] |
[
[
0,
0,
0
],
[
1.42431057,
1.43154071,
1.55157342
]
] |
[
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_4711128526537467118141433
|
4711128526537467118141433847409738454639387919881369331370711339352325088812308341127188560050804780379868666261597846547762395430814949418514625671196050
| 2025-04-16T17:54:22
|
DS_gh9s2sopu064_0
| 1
|
VASP
|
DFT-PBE
| -12.61927
|
[
[
0,
0,
0
]
] |
[
[
-0.12244210590980975,
-0.11669715639483164,
0.049580482288046235
],
[
-0.11669715639483164,
-0.003387451033511836,
-0.0044140707261480965
],
[
0.049580482288046235,
-0.0044140707261480965,
-0.0013713145176845938
]
] | true
| null | null | null | null | null | 0
| 0
| null |
CO_1300988167828614955158798
|
13009881678286149551587983958365480110679782718400012861077462230179044200484428043635728953017512244492732981579841181250806180058718669822924178886451453
|
6622693631522021684197572533969439276385297878809232693703821926105116567476539130154519909019971292344715184169707118518084091566252130064389679727658653
|
[
[
2.93686775016,
0,
0
],
[
-0.538583007029,
3.32697091571,
0
],
[
1.32017557659,
1.60278949194,
1.65552903206
]
] |
[
[
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_4715782360949611879961558
|
4715782360949611879961558321870605013403118828147993343897718627839791161763764608834148621205038701452070219096387079827439077258503877685754598735372030
| 2025-04-16T18:36:30
|
DS_gh9s2sopu064_0
| 1
|
VASP
|
DFT-PBE
| -20.290886
|
[
[
0.11663382,
0.38279789,
-0.73448691
],
[
-0.11663382,
-0.38279789,
0.73448691
]
] |
[
[
0.07915817196029781,
-0.009547737903187676,
0.00116291164520319
],
[
-0.009547737903187676,
0.07567217436328486,
0.0016442587513758559
],
[
0.00116291164520319,
0.0016442587513758559,
0.06873750333783979
]
] | true
| null | null | null | null | null | 0.836426
| 0.836426
| null |
CO_4150282346141140192189777
|
4150282346141140192189777074651130413740141967040549227550980659071706595784087358658813639244228085178947718229641857919576469321402071948543455123289488
|
9717188112467956782490213306155544220378015563543482580793845077232392894353607511748885943071094361625244204101982294423890705849499289351912133598501215
|
[
[
-0.27868391976,
3.07181641426,
2.9730849555
],
[
3.18846364358,
0.114816457338,
2.93375428211
],
[
2.75016726961,
3.24871989945,
0.0898029740345
]
] |
[
[
0,
0,
0
],
[
1.41498675,
1.60883819,
1.49916055
]
] |
[
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_1022748812546808703594368
|
10227488125468087035943688209260755618674877709712468364357190018955928263927806742046396550639853252049756422240238213599316709072174647055213243518542812
| 2025-04-16T22:04:30
|
DS_gh9s2sopu064_0
| 1
|
VASP
|
DFT-PBE
| -25.638576
|
[
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
0.033993286122731656,
-0.07055387405010607,
-0.014926415152684652
],
[
-0.07055387405010607,
0.0811819159020432,
-0.018470049085608956
],
[
-0.014926415152684652,
-0.018470049085608956,
0.12019898786418651
]
] | true
| null | null | null | null | null | 0
| 0
| null |
CO_3242125356038109683672703
|
324212535603810968367270308932869926819466889738794420379458162320174685234830565067885292698118182879615712997765454301106869472497222513611667703156449
|
12592714422396246486923823222014433680995817794569132221346763599635078971911367235792461269121681409139959805302360109300459308646249859237149610484136159
|
[
[
3.15030039986,
-0.243076576479,
-0.0365650026408
],
[
-0.0860142450399,
3.23507506249,
0.12117810751
],
[
0.00191469462729,
-0.18777255993,
3.3464780585
]
] |
[
[
0,
0,
0
],
[
1.53310042,
1.40211296,
1.71554558
]
] |
[
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_1064941759979936770818656
|
10649417599799367708186567804357896033349526498642155848659541379219826189414861660767636821560654701324445521098738317835471102087017908834684322013575309
| 2025-04-16T21:23:51
|
DS_gh9s2sopu064_0
| 1
|
VASP
|
DFT-PBE
| -25.600064
|
[
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
0.12819470329524654,
-0.05301791390358861,
-0.04726245409344255
],
[
-0.05301791390358861,
0.055334398691827304,
-0.05376500390882425
],
[
-0.04726245409344255,
-0.05376500390882425,
0.10508528507681021
]
] | true
| null | null | null | null | null | 0
| 0
| null |
CO_3233638359896765482452651
|
3233638359896765482452651368949362682883064440800277000414001961327355268198783251664976719792193822489196420859975258373613091561274788659034127608510486
|
1405881822984909512061333585340181817573068476544467030969414648712437113266910220034703679790101028308009471365139686704330230386284624185331781999944269
|
[
[
3.33435016961,
-0.150446238967,
-0.0599118610427
],
[
-0.0472344420649,
3.16909918919,
-0.140830277916
],
[
-0.0914297107874,
-0.0761139216022,
3.27447978277
]
] |
[
[
0,
0,
0
],
[
1.59784301,
1.47126951,
1.53686882
]
] |
[
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_1022651404653220964993871
|
10226514046532209649938711621422605625818809718904461280824762274922759461602760066463223543790843857801871487637139665709654235875399204584472564360808927
| 2025-04-16T20:15:15
|
DS_gh9s2sopu064_0
| 1
|
VASP
|
DFT-PBE
| -1,505.75664
|
[
[
-0.25082709,
-0.30163824,
1.87702425
],
[
-0.4212489,
0.34639863,
-2.16084719
],
[
0.614206,
-1.28404631,
-1.32254776
],
[
1.07216893,
-0.90399902,
1.0084394
],
[
1.340569,
-0.06542136,
1.79418058
],
[
-0.40514928,
0.37536776,
-0.32054267
],
[
0.18319802,
0.46970513,
3.27635272
],
[
-0.66654723,
0.40933356,
-0.62418215
],
[
-1.52432672,
-1.87886944,
-0.28814188
],
[
-0.75235051,
0.55149399,
0.30533098
],
[
-1.68122512,
-1.90734941,
-1.50219402
],
[
1.12426528,
1.15251131,
1.80078959
],
[
0.27362869,
0.80934859,
1.14393613
],
[
1.16375429,
-0.76946717,
0.91929359
],
[
1.76720091,
-1.26321486,
-0.84780085
],
[
-2.2605106,
-0.28494627,
-1.7204776
],
[
0.52520479,
1.69378236,
-0.34192154
],
[
0.10997736,
-0.28716909,
0.58446967
],
[
0.02435865,
-0.38794419,
1.89460949
],
[
-1.72077365,
-2.81053372,
-0.40601564
],
[
-0.98669079,
-1.39448794,
0.36060272
],
[
0.67334819,
1.04421427,
-2.19106744
],
[
0.06300388,
1.83752912,
-2.43948751
],
[
-1.29569444,
0.38409991,
-0.18978662
],
[
0.31677684,
-2.16713203,
-0.03106093
],
[
0.85491059,
-1.16398509,
1.76232632
],
[
0.77393192,
2.02794217,
-3.16540033
],
[
-1.56119896,
0.87278776,
0.37325113
],
[
-0.90285308,
1.06997692,
2.16577293
],
[
2.72838176,
1.47110462,
0.57385872
],
[
0.31645865,
-0.31311807,
1.2492485
],
[
1.77147035,
-0.8699345,
-0.38478602
],
[
-0.95109155,
0.00694597,
0.04591089
],
[
0.97363914,
1.45819517,
0.49887797
],
[
0.64349334,
0.55804683,
0.66398228
],
[
-1.9940671,
0.12668392,
0.72169528
],
[
1.01296584,
-0.74000939,
0.06151089
],
[
0.39193156,
-0.53165547,
-0.05343571
],
[
-0.59953127,
-0.2973739,
1.12273478
],
[
-1.26521454,
0.64605191,
1.85357687
],
[
-1.4146895,
-0.24076696,
-1.46458936
],
[
0.45091285,
1.05181151,
1.90156245
],
[
-1.12011203,
-1.48238642,
-2.2501452
],
[
1.94569492,
-0.12920857,
1.56786533
],
[
2.1051814,
-1.63613722,
-0.50259675
],
[
0.84121479,
0.44606119,
-0.30269057
],
[
-0.00264386,
-1.12774555,
0.68604856
],
[
-0.36061675,
1.45183568,
-1.05790685
],
[
-1.48500796,
0.10814499,
0.64268735
],
[
0.77503244,
-0.78191514,
0.50131859
],
[
-0.11185933,
-0.96177208,
-1.14833921
],
[
0.39440454,
-0.26713156,
-2.12737475
],
[
0.7282,
-0.75423763,
0.19004577
],
[
-3.32518518,
0.53252305,
-1.83476957
],
[
0.41422156,
1.2088796,
-0.53575516
],
[
-0.39924419,
-0.04421044,
-1.39269677
],
[
1.46303052,
0.39787475,
0.54243471
],
[
1.37481304,
0.05472559,
1.72128488
],
[
0.68260277,
-1.13171055,
-1.90560388
],
[
-0.56439656,
1.20681314,
0.57061415
],
[
-0.06503649,
-0.05819971,
1.5879542
],
[
1.20810585,
0.68458797,
-1.65920754
],
[
-0.06817763,
0.08592466,
0.3666397
],
[
-1.50295826,
1.2166725,
-2.24483053
],
[
0.92244157,
-1.68812057,
-1.51075727
],
[
-1.56078515,
0.01287056,
2.06887907
],
[
2.09283223,
2.52510616,
-1.60456589
],
[
-1.68534151,
-1.69484603,
-1.28645649
],
[
2.21611852,
1.3186252,
-1.03009607
],
[
0.67574615,
0.76838414,
-0.26143188
],
[
0.02254887,
-0.01330458,
0.88998312
],
[
-2.88506393,
-1.5866624,
2.59208203
],
[
0.78495404,
1.483871,
0.01731513
],
[
-1.78245305,
0.29038192,
1.81821331
],
[
0.87214356,
0.47208849,
1.4047183
],
[
2.23439967,
1.22267185,
-1.81492021
],
[
2.43719803,
-1.01256441,
-0.16321948
],
[
-1.55813828,
-1.34391042,
-1.69461125
],
[
-0.64398498,
-2.19947104,
-0.82934728
],
[
-0.242011,
2.0323871,
-1.27092519
],
[
-1.0605062,
-0.56923739,
-0.42456369
],
[
0.51967798,
-0.38639381,
0.84637336
],
[
2.06226185,
-0.54540227,
-2.31354491
],
[
1.57019447,
1.73367637,
1.63894099
],
[
-0.41625849,
0.99872118,
0.71424792
],
[
1.90881597,
-0.10021123,
1.58894266
],
[
0.21246534,
-0.1341541,
-0.1510471
],
[
-1.70777457,
-0.53918193,
-0.92775053
],
[
-0.05483189,
0.1161063,
2.70385534
],
[
-0.26455059,
-2.01882002,
0.71056841
],
[
-0.32983719,
-0.24397635,
-0.9273682
],
[
-1.69188429,
-0.93417827,
-0.81260197
],
[
-1.05915262,
0.47915777,
0.59631381
],
[
-0.22466613,
0.72798487,
1.36213606
],
[
-0.8893299,
-0.17927529,
0.78610647
],
[
1.14848039,
0.848866,
0.80472284
],
[
-1.0639116,
1.75478079,
-1.14655639
],
[
-0.43068562,
1.11191936,
0.25281594
],
[
0.82094283,
-0.84042078,
-2.48574636
],
[
0.18408338,
0.00279342,
-2.00029086
],
[
-1.47454382,
0.46997961,
0.22477271
],
[
0.38053019,
1.08803321,
-1.76407526
],
[
0.68413835,
0.98525216,
-0.86630998
],
[
-1.24626931,
-1.6291384,
0.16814764
],
[
1.18931209,
0.26616356,
0.4541761
],
[
0.6998013,
0.71699834,
-0.40223208
],
[
0.67284103,
0.1525109,
0.74119823
],
[
0.11075118,
0.17176471,
0.60001462
],
[
0.22120149,
1.09144222,
-0.9691968
],
[
0.53628726,
0.12813756,
-1.28193351
],
[
-0.9115208,
2.30934749,
0.52596327
],
[
-2.09950751,
-1.52326218,
1.27069756
],
[
-2.99397164,
-1.40824517,
0.29814129
],
[
-0.98822041,
-0.04067893,
2.79633312
],
[
-0.2107386,
-1.74996234,
0.17387136
],
[
1.54064459,
0.12403272,
1.26501129
],
[
0.55223493,
-0.55998859,
0.06226404
],
[
0.75986172,
0.01769431,
-1.35728672
]
] |
[] | null | null | null | null | null | null | 4.190463
| 1.971691
| null |
CO_7987878798605474861475111
|
7987878798605474861475111110061517245845659522201478662153306028693595146325330029430329571838138134587446859898200522240280569396751616110254950523482994
|
3863669864932775457603693077081878973007380208670226951541689198995801119675574566105155999677789523628552214144826266691986625619349780843675514047051649
|
[
[
9.558,
0,
0
],
[
0,
12.744,
0
],
[
0,
0,
15.93
]
] |
[
[
0.0278512,
0.060664,
2.89719
],
[
0.0629167,
3.18313,
0.229195
],
[
1.55626,
4.85953,
1.65918
],
[
-0.0574006,
3.26808,
3.0854
],
[
3.09437,
-0.0544074,
-0.0799099
],
[
3.21122,
0.0223224,
3.10096
],
[
3.08097,
3.15134,
-0.169926
],
[
3.25374,
3.12974,
3.23037
],
[
4.88075,
1.73947,
1.62753
],
[
4.77213,
4.71881,
1.55984
],
[
6.44467,
0.127506,
0.0381595
],
[
7.89822,
1.55458,
1.51132
],
[
6.35292,
-0.108399,
3.0613
],
[
6.34428,
3.25919,
-0.0360386
],
[
7.82,
4.89517,
1.65043
],
[
6.52736,
3.18194,
3.32494
],
[
1.57055,
1.54986,
4.68732
],
[
-0.000193396,
0.0766191,
6.28244
],
[
1.62273,
4.82086,
4.63467
],
[
0.178138,
3.41038,
6.39837
],
[
3.26476,
0.0662639,
6.34301
],
[
3.17105,
3.12686,
6.48055
],
[
4.80838,
1.48413,
4.87322
],
[
4.83454,
4.67467,
4.80656
],
[
8.03564,
1.70523,
4.7643
],
[
6.37488,
0.0476193,
6.2332
],
[
7.97193,
4.71624,
5.00566
],
[
6.50634,
3.08899,
6.41097
],
[
1.64722,
1.53331,
7.8215
],
[
-0.168447,
-0.0915585,
9.56197
],
[
1.56979,
1.57025,
11.0392
],
[
1.53527,
4.88958,
8.00662
],
[
0.0617123,
3.2019,
9.53518
],
[
1.57266,
4.66944,
11.0916
],
[
3.12381,
-0.0208447,
9.54239
],
[
3.2862,
3.15521,
9.50378
],
[
4.78269,
1.61047,
7.96855
],
[
4.72659,
1.59444,
11.1731
],
[
4.80671,
4.76869,
7.87082
],
[
4.81729,
4.7017,
11.0481
],
[
8.08072,
1.6394,
8.09019
],
[
6.33104,
-0.0315457,
9.46868
],
[
8.01853,
1.68956,
11.3426
],
[
7.84478,
4.82624,
7.92268
],
[
6.29793,
3.22735,
9.56803
],
[
7.92529,
4.72135,
11.1531
],
[
-0.00740899,
0.0256152,
12.7309
],
[
1.51934,
1.43686,
14.4914
],
[
0.103961,
3.164,
12.741
],
[
1.49716,
4.84399,
14.3504
],
[
3.12343,
0.067597,
12.7993
],
[
3.10539,
3.18028,
12.9096
],
[
4.71295,
1.63056,
14.3602
],
[
4.94527,
4.79632,
14.4343
],
[
6.36637,
-0.00680946,
12.7959
],
[
8.08555,
1.63947,
14.5172
],
[
6.27249,
3.1449,
12.7315
],
[
7.90274,
4.77211,
14.2112
],
[
-0.0931234,
6.43259,
0.0651901
],
[
1.58026,
7.89473,
1.61973
],
[
-0.0614863,
6.39571,
3.13299
],
[
-0.0563221,
9.54944,
0.0755382
],
[
1.56754,
11.1356,
1.56195
],
[
0.0518461,
9.53988,
3.34269
],
[
3.1114,
6.4254,
0.0440036
],
[
3.2506,
6.34608,
3.11423
],
[
3.01868,
9.36668,
0.0859194
],
[
3.18135,
9.64832,
3.26452
],
[
4.65333,
7.88153,
1.67587
],
[
4.70269,
11.059,
1.54463
],
[
6.35399,
6.44041,
-0.0372926
],
[
8.06524,
8.07292,
1.4704
],
[
6.27079,
6.26128,
3.21958
],
[
6.4297,
9.57667,
-0.115379
],
[
7.90707,
11.13,
1.49481
],
[
6.1958,
9.4056,
3.32917
],
[
1.46342,
8.02905,
4.78488
],
[
0.0894768,
6.46566,
6.44051
],
[
1.61065,
11.3464,
4.79443
],
[
0.028548,
9.52331,
6.44933
],
[
3.23149,
6.36181,
6.36866
],
[
3.15779,
9.6613,
6.35748
],
[
4.60125,
8.00008,
4.96746
],
[
4.70488,
11.0815,
4.70664
],
[
7.92575,
7.87794,
4.73291
],
[
6.27938,
6.3868,
6.30247
],
[
7.95819,
11.1694,
4.74003
],
[
6.50426,
9.60481,
6.47052
],
[
1.67989,
7.98895,
7.81807
],
[
0.0441121,
6.5062,
9.54318
],
[
1.6694,
7.92761,
11.2053
],
[
1.68318,
11.2203,
7.98332
],
[
0.0802848,
9.52793,
9.53014
],
[
1.59509,
11.0772,
11.0744
],
[
3.26528,
6.34384,
9.50366
],
[
3.15082,
9.46429,
9.50833
],
[
4.88352,
7.86188,
8.04745
],
[
4.80111,
7.87405,
11.1353
],
[
4.75891,
11.1849,
8.10598
],
[
4.76423,
11.1943,
11.2399
],
[
8.06629,
7.95738,
7.96523
],
[
6.39707,
6.29277,
9.64929
],
[
7.94745,
7.92242,
11.1616
],
[
8.04012,
11.25,
7.92344
],
[
6.31086,
9.52137,
9.55496
],
[
7.92182,
11.0997,
11.1735
],
[
-0.0359731,
6.32123,
12.6682
],
[
1.59305,
7.90514,
14.2593
],
[
0.00708963,
9.48576,
12.8046
],
[
1.52133,
11.097,
14.4382
],
[
3.28015,
6.15678,
12.6966
],
[
3.30707,
9.6353,
12.6717
],
[
4.94229,
8.0651,
14.295
],
[
4.81601,
11.1963,
14.2109
],
[
6.38064,
6.45151,
12.7101
],
[
7.92366,
7.95624,
14.2244
],
[
6.38102,
9.61093,
12.7021
],
[
7.95072,
11.1945,
14.4278
]
] |
[
true,
true,
true
] |
W118
|
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
] | 118
| 1
| 3
|
[
1,
1,
1
] |
[
"di-vacancy"
] | null |
data/MD/8697/MD_7832766191902810065318697.json
|
data/MD/7688/MD_8258602148266601192497688.json
| null |
{"configuration_type": "di-vacancy", "hash": "8258602148266601192497688111600895755653553038163865536925143247712460100395474251071650624828748116526306611660216786140315771924818142754262044524823746", "id": "MD_8258602148266601192497688"}
|
{"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_1065010283517006415691639
|
10650102835170064156916396344782452895489358566649269220773653366251366746610383678362585807816878165426499402827745059349401069520793358157614616215149515
| 2025-04-16T21:44:51
|
DS_gh9s2sopu064_0
| 1
|
VASP
|
DFT-PBE
| -25.813115
|
[
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-0.0326655874143798,
-0.034392368409748214,
0.041238277766825565
],
[
-0.034392368409748214,
-0.10012927860605289,
0.015433656825943982
],
[
0.041238277766825565,
0.015433656825943982,
-0.0803239890404695
]
] | true
| null | null | null | null | null | 0
| 0
| null |
CO_1287252614791270099350619
|
12872526147912700993506196639791279140322019093655713818265566675057185720959546248729296518116176396623277594691837168607779839891239324545112093780747909
|
4480780043105531836177325616154535538467943140964855822339925553927045275213663947157981345356781050762546780763038047839403297965120726251522899947507107
|
[
[
3.21169903576,
-0.109613391488,
0.061299674745
],
[
0.00723522033927,
3.10435639085,
-0.0881910609916
],
[
0.0594672060453,
0.123278899524,
3.13426045823
]
] |
[
[
0,
0,
0
],
[
1.63920073,
1.55901095,
1.55368454
]
] |
[
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_1065646956908660255535184
|
10656469569086602555351840524032120427620068159066482074435092594364900599024554619618889373323687417108341989220835246923708626509547605752933412969213437
| 2025-04-16T18:54:19
|
DS_gh9s2sopu064_0
| 1
|
VASP
|
DFT-PBE
| -25.585809
|
[
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
0.02856222459242333,
-0.0740904853054533,
-0.035812412511411734
],
[
-0.0740904853054533,
-0.061668734449798535,
-0.07414786915361585
],
[
-0.035812412511411734,
-0.07414786915361585,
-0.12916253094924038
]
] | true
| null | null | null | null | null | 0
| 0
| null |
CO_7898620078115314401910314
|
7898620078115314401910314702808890150788596408359292295218351643500335311598127845176011719625805276862203142191306026742466680964338341698012337746732380
|
11613215059690506393787576790253318563141096516547714954989687106879978188488002819979222247779115376247094043372769708252425793934195652895505034992757701
|
[
[
3.33547370345,
-0.102833038185,
0.0554149756466
],
[
-0.117544681664,
3.13932373567,
-0.11887122384
],
[
-0.118729713163,
-0.129078828689,
3.04036904502
]
] |
[
[
0,
0,
0
],
[
1.54959965,
1.45370593,
1.4884564
]
] |
[
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_4733374654712719674299175
|
4733374654712719674299175191597272470245648838983256062719199159019629859695504582421823609036904062586204532480113196298772727551950698240798042229147741
| 2025-04-17T17:35:57
|
DS_gh9s2sopu064_0
| 1
|
VASP
|
DFT-PBE
| -11.46341
|
[
[
0,
0,
0
]
] |
[
[
0.00524974952249466,
0.03171157680143013,
-0.07773208348147698
],
[
0.03171157680143013,
0.016062790834605635,
0.026737269171113687
],
[
-0.07773208348147698,
0.026737269171113687,
-0.24161738735566574
]
] | true
| null | null | null | null | null | 0
| 0
| null |
CO_8628199299391524294203285
|
8628199299391524294203285669556662174620061433456610879403385964187358813854676166349640701520935315163197161991646908106185885691184036281927789316059220
|
292701252030248254775875308884705531138388175898932858717212967994140379702990656353695469518431224056095583998960074095201027089502492679087859050103978
|
[
[
2.66708815793,
-0.0566771001473,
0.0596204151194
],
[
-0.0601565484455,
2.67165095894,
0.0542607362201
],
[
0.237140117002,
-0.115665887189,
2.46672830511
]
] |
[
[
0,
0,
0
]
] |
[
true,
true,
true
] |
W
|
W
|
A
|
[
"W"
] |
[
1
] |
[
74
] | 1
| 1
| 3
|
[
1,
1,
1
] |
[
"sc"
] | null |
data/MD/8697/MD_7832766191902810065318697.json
|
data/MD/9758/MD_6783397796329532213199758.json
| null |
{"configuration_type": "sc", "hash": "6783397796329532213199758194928353469298580890112742878454129564930947472718137965839988918508871048156634371095323278482602635024000990737089381091072240", "id": "MD_6783397796329532213199758"}
|
{"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_4735657145384628323328525
|
4735657145384628323328525926253682031436520545006947420398182207492605363685478822995880030392038315362906888094749709498519584077471895689480707268140528
| 2025-04-16T21:56:50
|
DS_gh9s2sopu064_0
| 1
|
VASP
|
DFT-PBE
| -146.392791
|
[
[
-0.22040844,
0.57666022,
3.03587948
],
[
0.15947939,
-0.87682838,
-0.98658337
],
[
-0.05402865,
-0.13190726,
0.8182984
],
[
0.03336408,
0.21316509,
-0.43993708
],
[
0.35597982,
0.75280928,
-1.37418745
],
[
-0.48837701,
-0.70401602,
0.16082344
],
[
-0.35922049,
-0.21809432,
-1.65610978
],
[
0.27857313,
0.10666405,
1.26154353
],
[
0.33492634,
0.05832742,
0.57938835
],
[
-0.60644334,
-0.83787888,
0.0437816
],
[
0.23533636,
0.99049878,
1.19361255
],
[
0.33081882,
0.07060001,
-2.63650966
]
] |
[] | null | null | null | null | null | null | 3.098012
| 1.430468
| null |
CO_7021647623635499175969920
|
702164762363549917596992077736383895569365773398524893969764303883748239250500379107444878387232638579433071396545352373935054177018255269292261382305169
|
9259384391214903179271427631163120369217137940233039614085789855731770271698480745549660011402808410704511984895997542812851510119315200709890650563549063
|
[
[
4.50448285677,
0,
0
],
[
2.25224142838,
3.90099658568,
0
],
[
0,
0,
28.0992496563
]
] |
[
[
2.34959167,
1.214718,
8.93831398
],
[
0.02710201,
2.69602783,
9.92328053
],
[
0.03229403,
0.07368794,
10.57977833
],
[
2.27259865,
1.31724578,
11.70720802
],
[
0.00356472,
2.58023807,
12.69385628
],
[
0.04047544,
0.04960459,
13.59334832
],
[
2.27055377,
1.31952229,
14.62770769
],
[
-0.02165383,
2.60076403,
15.44042774
],
[
-0.04124562,
-0.01888082,
16.40933839
],
[
2.26492202,
1.31996683,
17.43143351
],
[
-0.0475576,
2.51469854,
18.150529
],
[
-0.14167954,
-0.06360674,
19.10027613
]
] |
[
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_111"
] | null |
data/MD/8697/MD_7832766191902810065318697.json
|
data/MD/3374/MD_1881063074761894651153374.json
| null |
{"configuration_type": "surface_111", "hash": "1881063074761894651153374312216746206355428008226579497004803915080153686581394744847699812159559477576101259734819962189563960496583308509200532690628177", "id": "MD_1881063074761894651153374"}
|
{"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_4735377299592466652866502
|
4735377299592466652866502289817487414614063848390981043513436831412080820275864042009173524508683973908791170133367930300185823309184427352213653933728114
| 2025-04-16T18:01:58
|
DS_gh9s2sopu064_0
| 1
|
VASP
|
DFT-PBE
| -12.955148
|
[
[
0,
0,
0
]
] |
[
[
-0.007075190832805527,
0.0018447977655116324,
-0.0011316881837255082
],
[
0.0018447977655116324,
-0.007707333922913557,
0.0014022843616818335
],
[
-0.0011316881837255082,
0.0014022843616818335,
-0.0031584497141654315
]
] | true
| null | null | null | null | null | 0
| 0
| null |
CO_8058717658587710035292940
|
8058717658587710035292940449434741683994114844018187929427371790908100158259684149823815559621105653329696464042515114247378110997022414438003163404766300
|
7422726296129842870142333130985452053081063129179193401173928012378487402594473374586290799399620949225832836920673088194487136037432373417664079856595484
|
[
[
3.1810265964,
0,
0
],
[
0.00800963596843,
3.18011155363,
0
],
[
1.59250011516,
1.59250011516,
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_4737267096340788692458441
|
4737267096340788692458441663964036038280917101054950133504537298936334529134229299107063971389181574157315931166309694232539723162763190470313352206621491
| 2025-04-16T15:45:35
|
DS_gh9s2sopu064_0
| 1
|
VASP
|
DFT-PBE
| -681.818305
|
[
[
0.09710334,
-0.19898323,
0.650493
],
[
0.30301879,
0.10541624,
-0.49254868
],
[
0.42863405,
-0.45437234,
0.2933974
],
[
-0.13663205,
-0.14417672,
0.67840522
],
[
0.42453466,
-0.74613579,
0.14619459
],
[
-0.10318541,
-0.50033583,
-0.2701327
],
[
-1.16594068,
0.06334982,
0.92068271
],
[
1.12311949,
0.47462008,
-0.43111025
],
[
-0.19471892,
0.98439992,
0.29326281
],
[
0.74121156,
0.74382023,
0.13167947
],
[
-0.50125448,
0.48261724,
-0.61383806
],
[
0.71597523,
0.2603733,
0.39406066
],
[
-0.2370338,
-0.26261666,
-0.03472273
],
[
0.73411468,
0.58399233,
0.21946531
],
[
0.26589623,
-0.83829667,
1.03488134
],
[
0.67181699,
0.1890581,
0.89033574
],
[
-0.57875963,
0.10522396,
0.42457796
],
[
-0.19210149,
0.05650377,
-0.43822611
],
[
0.20257091,
0.27576909,
0.72091908
],
[
0.06903509,
0.38912795,
-1.37755192
],
[
0.48828327,
-0.30599672,
1.06259061
],
[
-0.58844166,
0.9215557,
-0.35893752
],
[
-0.44137718,
1.21038338,
-0.42910335
],
[
0.24856981,
-1.25515355,
0.35031051
],
[
-0.63203741,
0.10159217,
0.51191242
],
[
-0.50371645,
-0.1841928,
-0.51851547
],
[
0.73538114,
-1.64737496,
-0.19022654
],
[
-0.04858107,
-0.63252219,
-0.43260709
],
[
-0.3412079,
0.7344669,
-0.5596453
],
[
-0.09389702,
0.46156763,
0.11456059
],
[
0.22783171,
0.04149507,
-0.15453062
],
[
-0.8271202,
0.36465132,
-0.44375508
],
[
0.17943049,
-0.7153313,
-0.79717001
],
[
-0.2067412,
0.34236265,
0.66809132
],
[
0.35724597,
0.40295425,
-1.1809679
],
[
0.69105495,
0.47951181,
1.13268431
],
[
-0.66339521,
-0.09273652,
0.16029099
],
[
0.20865,
0.6704401,
-0.30668365
],
[
-1.1097185,
-0.6711248,
0.1525064
],
[
-0.19036969,
0.06907718,
0.14856354
],
[
-0.51262913,
-0.35651148,
-0.43754289
],
[
0.51735573,
-0.41163184,
0.74758379
],
[
-1.40618048,
0.02756813,
0.08807759
],
[
0.76016414,
-0.59443818,
-0.55723659
],
[
-0.45494192,
0.79614443,
-0.16425554
],
[
0.7217758,
-0.14880516,
-0.16273722
],
[
-0.16327993,
-0.1739137,
-1.14741212
],
[
0.32739456,
-0.27425064,
1.21900102
],
[
0.01489294,
-0.76546385,
-1.30593769
],
[
0.52287462,
0.35140299,
-0.56861171
],
[
-0.80070736,
-0.66042304,
0.44420542
],
[
-0.48352542,
0.4991801,
0.3949716
],
[
0.79955803,
-0.15383789,
-0.61969864
]
] |
[] | null | null | null | null | null | null | 1.814061
| 0.968234
| null |
CO_1329522717557725607743150
|
13295227175577256077431509175595748210645751607699405468053690095059107772542735865643643443467887741869826337070986093240027616476341578595261936044370306
|
973849818182261097976975108484157222277567319826346873941884913085596152060423310587375763515066668541410712341679140420975858738956911478729960377819847
|
[
[
9.53337495826,
0,
0
],
[
0,
9.53337495826,
0
],
[
0,
0,
9.53337395685
]
] |
[
[
1.57904724,
1.59686257,
1.52601803
],
[
-0.01081421,
0.01426403,
3.15932419
],
[
1.57058432,
1.61742379,
4.74543978
],
[
0.02316049,
0.00914145,
6.33416765
],
[
1.55833508,
1.61699941,
7.94064377
],
[
0.01938071,
3.19532578,
0.01637091
],
[
1.68271604,
4.77633175,
1.53988089
],
[
-0.05854766,
3.14006042,
3.17049188
],
[
1.5830844,
4.70060773,
4.73166645
],
[
-0.04878242,
3.13446138,
6.3703746
],
[
1.60846032,
4.7553806,
7.95129092
],
[
-0.03050238,
6.39272717,
-0.02851582
],
[
1.57383275,
7.97492745,
1.56316365
],
[
-0.02239732,
6.31357639,
3.13828869
],
[
1.56750107,
7.97062978,
4.69266389
],
[
-0.02718783,
6.33429289,
6.28450271
],
[
1.58801243,
7.93091859,
7.90323623
],
[
3.14274878,
-0.00697485,
0.04158684
],
[
4.75226038,
1.56990069,
1.54102089
],
[
3.1561586,
-0.01015751,
3.25976126
],
[
4.73224205,
1.62255542,
4.72320801
],
[
3.1983439,
-0.05324279,
6.41019398
],
[
4.78573381,
1.49224404,
7.95367744
],
[
3.17780553,
3.23030572,
-0.02211773
],
[
4.84245503,
4.76970023,
1.557931
],
[
3.19839364,
3.18580396,
3.17947056
],
[
4.7326291,
4.86503104,
4.79381554
],
[
3.16484904,
3.18958356,
6.38858397
],
[
4.79657607,
4.71721837,
7.96204088
],
[
3.17899321,
6.34487863,
-0.00466694
],
[
4.74949113,
7.93388648,
1.63270055
],
[
3.21434196,
6.34602486,
3.1921628
],
[
4.76878474,
7.99609087,
4.85086843
],
[
3.16474888,
6.33659046,
6.32729126
],
[
4.73857098,
7.88496543,
8.01374784
],
[
6.33372761,
-0.03120195,
-0.03917569
],
[
7.97707208,
1.57849788,
1.55326648
],
[
6.33031296,
-0.01258551,
3.19209062
],
[
7.96994727,
1.62210077,
4.76152459
],
[
6.39232609,
0.00328767,
6.35310086
],
[
7.99630971,
1.58585633,
7.99886014
],
[
6.34819168,
3.17935005,
-0.02890116
],
[
8.02562486,
4.77516298,
1.58731784
],
[
6.30448089,
3.20873609,
3.19577843
],
[
7.95001424,
4.71283799,
4.78274372
],
[
6.30720824,
3.16583055,
6.37778998
],
[
7.96376241,
4.78042689,
8.00012571
],
[
6.35584825,
6.3835158,
-0.04794589
],
[
7.93939894,
8.01087656,
1.667809
],
[
6.3431693,
6.34970933,
3.21404131
],
[
7.98605093,
7.98067967,
4.75355684
],
[
6.40145447,
6.3388756,
6.35109588
],
[
7.92502664,
7.98063901,
7.98756687
]
] |
[
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_4731553859022163984574429
|
473155385902216398457442971098859885240294651733984488325281438674014013163164713177479982253096748404751182252489176531670434495873052784371210625764987
| 2025-04-16T16:51:35
|
DS_gh9s2sopu064_0
| 1
|
VASP
|
DFT-PBE
| -24.63478
|
[
[
0.1841684,
-0.15808289,
0.00283697
],
[
-0.1841684,
0.15808289,
-0.00283697
]
] |
[
[
-0.13714578518208737,
0.021473953928274073,
0.0035232614848629746
],
[
0.021473953928274073,
-0.0984892696918155,
0.002191955483812167
],
[
0.0035232614848629746,
0.002191955483812167,
-0.21985097795521252
]
] | true
| null | null | null | null | null | 0.242727
| 0.242727
| null |
CO_4126890230266946157996207
|
4126890230266946157996207448879071911400657370301696320001114512245293173934765685074722649847175589522310669174605982385798169877091012904486232437081458
|
9485243002219815557080771157422210281644535414737497757390798636444080978415532728121532510075731072307511616807170963537728776611919029848417587873944565
|
[
[
2.81268314323,
-0.0250447264989,
-0.00711910652215
],
[
-1.4472472422,
2.39327717607,
0.00114930417272
],
[
-0.0213980833868,
0.00019480406229,
4.56403822704
]
] |
[
[
0,
0,
0
],
[
-0.03796949,
1.58726728,
2.28041228
]
] |
[
true,
true,
true
] |
W2
|
W
|
A
|
[
"W"
] |
[
1
] |
[
74,
74
] | 2
| 1
| 3
|
[
1,
1,
1
] |
[
"hcp"
] | null |
data/MD/8697/MD_7832766191902810065318697.json
|
data/MD/7394/MD_1272092976825036059217394.json
| null |
{"configuration_type": "hcp", "hash": "12720929768250360592173946543586095978942962416457770876196459990893692494286751988226866135602707954940251038681639533155273079592914445511854059089618514", "id": "MD_1272092976825036059217394"}
|
{"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_4742142072077497042388377
|
4742142072077497042388377845305538417340457958738400712638920881358905903662794407947991394792762487897279869171781953906060305078001277761502462791822831
| 2025-04-16T16:54:17
|
DS_gh9s2sopu064_0
| 1
|
VASP
|
DFT-PBE
| -12.816366
|
[
[
0,
0,
0
]
] |
[
[
-0.07003134189062908,
0.06415037908162032,
-0.012675816408981137
],
[
0.06415037908162032,
0.07308959359376634,
-0.026641682456167475
],
[
-0.012675816408981137,
-0.026641682456167475,
0.05077844594897394
]
] | true
| null | null | null | null | null | 0
| 0
| null |
CO_1182730979508859250190427
|
1182730979508859250190427850061163631415991606649631857362185283978875710780114671059346748311042243879388795950201593014863283283874189630356392116354192
|
6958748320209953417378257765728819733434151757367784912672092157343714644176966173926926036564500018665985513065840190270654033878483445492426798700938579
|
[
[
3.03209401529,
0,
0
],
[
0.286224696634,
3.32524047094,
0
],
[
1.60976600832,
1.60013414047,
1.63338158227
]
] |
[
[
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_4746538340512026536826246
|
4746538340512026536826246373566229852567417124167667793121566015245460126535102924937183962675817544272743066052464013472366243788951916055881629664999850
| 2025-04-16T18:43:09
|
DS_gh9s2sopu064_0
| 1
|
VASP
|
DFT-PBE
| -12.930968
|
[
[
0,
0,
0
]
] |
[
[
0.03458394803077151,
-0.001972029768113586,
0.012623003848242793
],
[
-0.001972029768113586,
-0.003161648724756735,
-0.02187973006520838
],
[
0.012623003848242793,
-0.02187973006520838,
0.06807908761321813
]
] | true
| null | null | null | null | null | 0
| 0
| null |
CO_8287969354632210547614904
|
8287969354632210547614904008349603403227842975417049716195919794110921372414061586586256641669413591094445622207071861679716196001179410865453716021385068
|
2671084588447850783296048188484475312889954448703639086469872946633717652456392171305940913525584421572533674103558152082938572040749116797992796659672743
|
[
[
3.2070900487,
0,
0
],
[
-0.0106894820398,
3.14273471785,
0
],
[
1.6229466098,
1.52888881548,
1.63443390899
]
] |
[
[
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_4751115075391672294403597
|
4751115075391672294403597405366465676773036834201393163143622635980574396066305590621896540317536203038764106505556932657364410017261357898423648120635553
| 2025-04-16T15:44:08
|
DS_gh9s2sopu064_0
| 1
|
VASP
|
DFT-PBE
| -12.93972
|
[
[
0,
0,
0
]
] |
[
[
-0.0023681014569471113,
0.003488883040377903,
-0.002612624173675152
],
[
0.003488883040377903,
0.015284328052263261,
0.008233327798386914
],
[
-0.002612624173675152,
0.008233327798386914,
0.06505549899856627
]
] | true
| null | null | null | null | null | 0
| 0
| null |
CO_5321584627909040543994063
|
5321584627909040543994063340630153238029363853196731444020235730623491987823764539730272846457541486520725173433363459387024541524581102760991550983000717
|
4874602083964573963503495408134784858506467555916927600564172273310731686399426120290242968877688782006735665652521658087714862113347469147637450842655040
|
[
[
3.15285920166,
0,
0
],
[
0.0158003626631,
3.18199207041,
0
],
[
1.57923592559,
1.60681491904,
1.63455111458
]
] |
[
[
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_4755657422647956564409987
|
4755657422647956564409987129427283274778179763812957117014718331108642471681028347621918287555516355166500816441241991760388931356532493580477988381550024
| 2025-04-16T21:27:22
|
DS_gh9s2sopu064_0
| 1
|
VASP
|
DFT-PBE
| -12.910392
|
[
[
0,
0,
0
]
] |
[
[
0.035862233610157744,
-0.01745445569912647,
0.05256353589640631
],
[
-0.01745445569912647,
-0.026345617675285222,
0.02744842962939349
],
[
0.05256353589640631,
0.02744842962939349,
0.03717227577573343
]
] | true
| null | null | null | null | null | 0
| 0
| null |
CO_7399943895748723031409751
|
7399943895748723031409751026688377399879519488036569356568289421786695031458321035820405357472976424521639180328708014727979057949711734482651658323878472
|
5223794638727393845316143058552267101411211047658537663962388626372323671623082584949380909361791083314289516130207467042443864058116927954642772066923221
|
[
[
3.22677237578,
0,
0
],
[
-0.0532738049305,
3.13132284522,
0
],
[
1.6777921753,
1.60967828438,
1.61795545833
]
] |
[
[
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_1023992216835042010921545
|
10239922168350420109215450763119296645888930632884467014245224044647369486422052628738545174526095658433345246414546156551196715216109824522347811144235411
| 2025-04-16T16:30:42
|
DS_gh9s2sopu064_0
| 1
|
VASP
|
DFT-PBE
| -681.438099
|
[
[
0.26104599,
0.03389455,
0.12906715
],
[
-0.00632148,
-0.1106354,
-0.92607107
],
[
0.48531708,
1.2348787,
-0.21411083
],
[
-0.78432534,
-0.30116436,
-0.46006926
],
[
0.46647147,
0.31420754,
1.28927103
],
[
1.25302115,
-0.33594775,
0.878441
],
[
-0.52431912,
-1.00873257,
1.10183703
],
[
0.32051173,
0.6972115,
-1.28613061
],
[
0.12766183,
0.64806433,
-0.31874886
],
[
0.35962537,
-0.38064243,
-0.26712671
],
[
0.03977141,
-0.54190074,
-0.22526945
],
[
1.03002176,
-0.37985241,
0.13313712
],
[
0.91522249,
-0.0534407,
0.94104029
],
[
0.60747713,
0.38927014,
0.4895884
],
[
0.97005109,
-1.07916586,
0.38559859
],
[
-0.26757885,
0.42922957,
0.2817889
],
[
-0.32744294,
1.03950038,
-0.23548588
],
[
0.36892664,
0.61178961,
-0.27357912
],
[
0.29082098,
0.81443355,
1.11588426
],
[
-0.27999569,
-0.27845829,
-0.9986471
],
[
0.37671031,
0.16221265,
0.2347515
],
[
-0.82759994,
-0.25162767,
-0.16502443
],
[
0.36076967,
0.78735605,
0.63246283
],
[
-1.41714364,
-0.15438573,
-0.55756097
],
[
-0.72818505,
-0.72449682,
0.17400487
],
[
-0.430534,
-0.46886141,
-0.8914097
],
[
0.54455126,
0.39780896,
-0.24795902
],
[
-0.98186829,
-0.41940256,
1.06362663
],
[
-0.30200238,
0.47788823,
-0.70222053
],
[
-0.23846169,
0.0737044,
-0.57507823
],
[
-0.02858954,
-1.35357537,
0.93383575
],
[
-0.44526179,
0.82207658,
-0.0963479
],
[
-0.73807897,
0.09525611,
-0.80531302
],
[
-0.10856266,
0.24468745,
0.83249689
],
[
-0.25212044,
0.00010685,
-0.96245839
],
[
-0.19504877,
0.59781523,
0.54869601
],
[
-1.1212374,
-0.20687793,
-0.40447326
],
[
1.03259356,
0.33723641,
-0.52615115
],
[
-0.42385008,
-0.60711353,
0.91448062
],
[
0.23356988,
-0.14943443,
0.06499242
],
[
-0.75721304,
0.20592969,
-0.57319959
],
[
1.07453278,
-0.03079578,
0.36003988
],
[
-1.21157011,
-0.23364404,
0.14347176
],
[
0.35887315,
-0.59650421,
-1.36458783
],
[
-0.30821485,
0.63227066,
0.24294205
],
[
0.14444027,
-1.70520401,
-0.07647602
],
[
0.73076292,
-0.35511228,
-0.65386542
],
[
0.04637719,
1.30667324,
-0.48938031
],
[
-0.48227669,
-0.06021701,
0.79602211
],
[
0.20107979,
0.19565447,
0.23862446
],
[
0.02970737,
-0.18139941,
0.20711731
],
[
-0.47473801,
0.13736224,
1.33420068
],
[
1.03262648,
-0.71792641,
-1.17067484
]
] |
[] | null | null | null | null | null | null | 1.718201
| 1.053479
| null |
CO_1130884325065445627501048
|
11308843250654456275010482542493386268885091878783399322415639865763597332766621850704038072694296040787109421107564131173234156432037487588018480190106099
|
618467403115915247085799663623852359796129937697872470359455093493558975009506208475105883630249972317393796302040818501180565829050986426344178831581115
|
[
[
9.55720461467,
0,
0
],
[
0,
9.55720461467,
0
],
[
0,
0,
9.55720461467
]
] |
[
[
1.5612072,
1.5967654,
1.56709938
],
[
-0.02192691,
0.00581381,
3.22146198
],
[
1.57273616,
1.51609185,
4.80914411
],
[
0.03795946,
-0.0044845,
6.44820179
],
[
1.57331184,
1.5689855,
7.89352777
],
[
-0.04986257,
3.19768799,
-0.04315394
],
[
1.64037624,
4.83878826,
1.52064959
],
[
0.01094976,
3.13739178,
3.25651244
],
[
1.58465479,
4.73516583,
4.78184626
],
[
-0.0150253,
3.20958524,
6.40937931
],
[
1.60478581,
4.79907147,
7.96348529
],
[
-0.07052876,
6.42276334,
-0.03540878
],
[
1.47430291,
8.00443385,
1.49193709
],
[
-0.02284208,
6.35309999,
3.12975194
],
[
1.53781503,
7.99327713,
4.73547268
],
[
0.01287588,
6.35538232,
6.3482428
],
[
1.60734564,
7.88321417,
7.9625837
],
[
3.10229186,
-0.03428751,
0.00233839
],
[
4.75238229,
1.55183667,
1.53103445
],
[
3.16498998,
0.00277252,
3.24186539
],
[
4.76292028,
1.58146315,
4.76209128
],
[
3.24066239,
-0.02255875,
6.40165238
],
[
4.76746881,
1.53630974,
7.91269107
],
[
3.24192185,
3.17686843,
0.02496035
],
[
4.83893286,
4.81134414,
1.61269851
],
[
3.19421735,
3.19412568,
3.21703557
],
[
4.76011287,
4.77446205,
4.78453859
],
[
3.23828728,
3.19502894,
6.32896144
],
[
4.79369131,
4.74802427,
8.00854907
],
[
3.20159126,
6.37365514,
0.02696529
],
[
4.75567573,
8.05044315,
1.56309573
],
[
3.19703086,
6.35247522,
3.17351908
],
[
4.81979494,
7.95178182,
4.82027152
],
[
3.20438637,
6.355548,
6.32448568
],
[
4.80035991,
7.92682783,
8.02178498
],
[
6.39844162,
-0.01943664,
-0.01567149
],
[
8.04082701,
1.6096242,
1.62607542
],
[
6.31475029,
-0.00115422,
3.20271035
],
[
7.97040988,
1.63278189,
4.77124349
],
[
6.39089347,
0.03181631,
6.37589118
],
[
8.02365894,
1.5713961,
8.02317953
],
[
6.31745692,
3.14143996,
0.00653498
],
[
8.04331939,
4.77540005,
1.59547883
],
[
6.35905394,
3.20997729,
3.25634326
],
[
7.99227799,
4.76349434,
4.76193099
],
[
6.37546856,
3.28635553,
6.39725957
],
[
7.91332703,
4.81014619,
7.9952205
],
[
6.3678013,
6.29864117,
0.03598376
],
[
7.98592309,
8.0080337,
1.53693351
],
[
6.38003164,
6.38542816,
3.14818029
],
[
7.96481686,
7.98277897,
4.76474532
],
[
6.4173447,
6.38701493,
6.29773432
],
[
7.90644984,
8.02421286,
8.03805875
]
] |
[
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_1066627870075379422624270
|
10666278700753794226242703417787696293184936825269607158894398564718283460065054935393041290176653882606205322642950519111984954916124107066109246951761598
| 2025-04-16T16:57:33
|
DS_gh9s2sopu064_0
| 1
|
VASP
|
DFT-PBE
| -24.767271
|
[
[
0.55767849,
0.0552696,
-0.1041233
],
[
-0.55767849,
-0.0552696,
0.1041233
]
] |
[
[
0.04737203649369438,
0.0077120531529390095,
-0.0327849135468789
],
[
0.0077120531529390095,
0.018527145749502583,
-0.03345108970143026
],
[
-0.0327849135468789,
-0.03345108970143026,
-0.10642382883770991
]
] | true
| null | null | null | null | null | 0.570001
| 0.570001
| null |
CO_4388831678571565922512642
|
4388831678571565922512642255381790213851420841081729761484105469967297346148182214870275394517754555509104514186049189836942186188455888056994230655798299
|
6027302038572014388621233696883496704511701257237524933192927837154307664347644912106662305751923904319834928049231764946108751352529119814523700574437637
|
[
[
2.91061714745,
-0.143478259146,
0.0988215374021
],
[
-1.60729758492,
2.62948871156,
-0.0131981358296
],
[
0.251022036123,
-0.01808287455,
4.4447333657
]
] |
[
[
0,
0,
0
],
[
0.02418501,
1.69612495,
2.24650844
]
] |
[
true,
true,
true
] |
W2
|
W
|
A
|
[
"W"
] |
[
1
] |
[
74,
74
] | 2
| 1
| 3
|
[
1,
1,
1
] |
[
"hcp"
] | null |
data/MD/8697/MD_7832766191902810065318697.json
|
data/MD/7394/MD_1272092976825036059217394.json
| null |
{"configuration_type": "hcp", "hash": "12720929768250360592173946543586095978942962416457770876196459990893692494286751988226866135602707954940251038681639533155273079592914445511854059089618514", "id": "MD_1272092976825036059217394"}
|
{"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_1066912156566020870967179
|
10669121565660208709671792516936350918309137914559394554181330417619345303032051921184082882060398733648682181309220993823884557025691575166201714724776685
| 2025-04-17T18:06:06
|
DS_gh9s2sopu064_0
| 1
|
VASP
|
DFT-PBE
| -12.38905
|
[
[
0,
0,
0
]
] |
[
[
-0.2472000151222867,
0.025498791718476306,
0.02358337037846816
],
[
0.025498791718476306,
-0.24600138187185083,
0.020235284848782426
],
[
0.02358337037846816,
0.020235284848782426,
-0.16005954110221626
]
] | true
| null | null | null | null | null | 0
| 0
| null |
CO_8672670932521439440432323
|
8672670932521439440432323721353756500312618710192338744851633932239485006993319911147099935556869743156694338700400332187883602641226097593955718475020557
|
5408062649110945084643926394086435641093368760727868213053841743756619799913090920891005435280147329482888083123226195178823750950896539821304205903877181
|
[
[
0.205288932399,
2.01902972346,
1.84559121668
],
[
2.08070388904,
-0.0128490505993,
1.92164405979
],
[
2.08761146136,
2.04738718621,
0.056515697448
]
] |
[
[
0,
0,
0
]
] |
[
true,
true,
true
] |
W
|
W
|
A
|
[
"W"
] |
[
1
] |
[
74
] | 1
| 1
| 3
|
[
1,
1,
1
] |
[
"fcc"
] | null |
data/MD/8697/MD_7832766191902810065318697.json
|
data/MD/0092/MD_3899010675055765347650092.json
| null |
{"configuration_type": "fcc", "hash": "3899010675055765347650092215830810790223395615217613879834159826168331602026010327678082945956168388760152702770266025097212166153628481739615276175080854", "id": "MD_3899010675055765347650092"}
|
{"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_1066868706847564140336545
|
10668687068475641403365454369373972812476200312313745811919610298999594224607735455790341641787707737639638723183569780603336280889041089640500811355158436
| 2025-04-16T16:30:42
|
DS_gh9s2sopu064_0
| 1
|
VASP
|
DFT-PBE
| -12.877306
|
[
[
0,
0,
0
]
] |
[
[
0.06893726343654817,
-0.008619489169098592,
0.03215901998010799
],
[
-0.008619489169098592,
-0.05427021885801609,
0.0522041964501031
],
[
0.03215901998010799,
0.0522041964501031,
0.009538435414402116
]
] | true
| null | null | null | null | null | 0
| 0
| null |
CO_2614194218095840384321178
|
2614194218095840384321178514067806361586350597972162063513255176438572792663249567278662362681864936574943771318778247147632518628322199413955731306725543
|
3663497189492732065189927155025464970373910715795425863961037505371019800746890583321437413095257850053615831171096758143762911944638994890081318386550894
|
[
[
3.31431814995,
0,
0
],
[
-0.0113822507796,
3.08368319018,
0
],
[
1.70720996659,
1.64373450882,
1.59574275635
]
] |
[
[
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_1066837080752156527346464
|
10668370807521565273464645371574528143963948412650497721560956383250680999083717360739937381270283100039066730610651241171205228396861786115462734994555223
| 2025-04-16T18:22:38
|
DS_gh9s2sopu064_0
| 1
|
VASP
|
DFT-PBE
| -74.931929
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0.05951536,
-0.05039022,
-0.04369295
],
[
-0.05951536,
0.05039022,
0.04369295
]
] |
[
[
0.007425603835148099,
0.008990071776737978,
0.010647577369742174
],
[
0.008990071776737978,
0.013274256554376708,
-0.012975762353632875
],
[
0.010647577369742174,
-0.012975762353632875,
0.01786929905129176
]
] | true
| null | null | null | null | null | 0.089389
| 0.029796
| null |
CO_1936757679418775337087404
|
1936757679418775337087404516311209331516300576766031618079400324218654518646669181269759339174883793981939832182336799540213879632157534476084752699297202
|
724105545652303755061908789443055573261431734913599938053212644422449177847240508963666298336957638061368276896410899704237685884031407514753079783578355
|
[
[
0.0693212162967,
3.66898005828,
3.73066777746
],
[
3.73305091019,
0.0219120843103,
3.73824844315
],
[
3.63293573268,
3.77068213725,
-0.0569335676848
]
] |
[
[
0.92941348,
0.93269678,
0.92649783
],
[
2.79593894,
0.94365283,
2.79562205
],
[
2.74588135,
2.81803785,
0.89803105
],
[
0.96407409,
2.76718681,
2.79183172
],
[
3.71765393,
3.73078714,
3.70599133
],
[
5.57648089,
5.59618071,
5.55898699
]
] |
[
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_1067011464293678391554063
|
10670114642936783915540639132460060469060780031699730276939062870044151798974826069989617912335276145594693115952770303751523625230631174296335010623773718
| 2025-04-16T17:07:20
|
DS_gh9s2sopu064_0
| 1
|
VASP
|
DFT-PBE
| -12.892881
|
[
[
0,
0,
0
]
] |
[
[
-0.01559478886136388,
0.04398511733040905,
0.031084003232458655
],
[
0.04398511733040905,
-0.03330051696381671,
-0.05403855943587834
],
[
0.031084003232458655,
-0.05403855943587834,
-0.09450921399278504
]
] | true
| null | null | null | null | null | 0
| 0
| null |
CO_1087118567509376977987917
|
10871185675093769779879177079917880440765702616002477121484122186468900827852310588235442522968951488024582825816859808938715577455534621036315331613634771
|
3223435684053029493156043287886511510421205208199127188584763883086388998581290113247441999836355084603058152277137833510481947554035919331576759944253005
|
[
[
3.21627568611,
0,
0
],
[
0.125734757355,
3.18288779589,
0
],
[
1.70853797279,
1.50561315175,
1.5469153733
]
] |
[
[
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_1066439228821154060646628
|
10664392288211540606466286149963055683396051256872052580869564684769535396972465646470899342085829541526061974024355083259126836050537001326344579733981395
| 2025-04-16T15:45:03
|
DS_gh9s2sopu064_0
| 1
|
VASP
|
DFT-PBE
| -12.811898
|
[
[
0,
0,
0
]
] |
[
[
-0.1723891305209017,
-0.07058959712795214,
-0.003073292635833906
],
[
-0.07058959712795214,
-0.1742927687779229,
0.057562192821195506
],
[
-0.003073292635833906,
0.057562192821195506,
-0.09424615431913072
]
] | true
| null | null | null | null | null | 0
| 0
| null |
CO_7844224975199930793035872
|
7844224975199930793035872339914520938345741751007125032749428272508842317200620360534026575618991738204450168881727989252845063501897935676414584392413599
|
5087646053771142300388322426439665750929659599602020846921970500707156282316129090430023394426173784852056381937727643399265924039026488610810446501458867
|
[
[
3.0773422918,
0,
0
],
[
-0.212536981046,
3.07493585199,
0
],
[
1.40919600415,
1.61828049754,
1.60370614698
]
] |
[
[
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_1066790445376545535019642
|
10667904453765455350196421869397913098975542185233320215537084652730546242850231643742896018065546835979995896607396944799034526546765118577037130864192239
| 2025-04-16T15:43:22
|
DS_gh9s2sopu064_0
| 1
|
VASP
|
DFT-PBE
| -12.743786
|
[
[
0,
0,
0
]
] |
[
[
-0.11487839060318736,
-0.0751655687992278,
0.10608200979372495
],
[
-0.0751655687992278,
0.0003156094736577128,
0.07177377369446772
],
[
0.10608200979372495,
0.07177377369446772,
-0.07316276965797851
]
] | true
| null | null | null | null | null | 0
| 0
| null |
CO_2242945427745887992207588
|
2242945427745887992207588578894983717446017867305349058855385744166907775196965319165729951625015159903511415746949345572593093839771693575764968294162847
|
836645840217742719730869166940424577664364410469819644731209137590980795341953944419001144008729748310027687120015831541057108619710894208799858755297820
|
[
[
3.04022848763,
0,
0
],
[
-0.211921040849,
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_1067111041821363935040878
|
10671110418213639350408782023157217798844631744647041056230678482299650233685441132877182548533094951729834204358760401852378983530016506912166943038184271
| 2025-04-16T21:12:08
|
DS_gh9s2sopu064_0
| 1
|
VASP
|
DFT-PBE
| -12.789175
|
[
[
0,
0,
0
]
] |
[
[
0.18107227764042053,
-0.004222077904639565,
0.03057595366461626
],
[
-0.004222077904639565,
0.025507922415952778,
-0.008133529250694813
],
[
0.03057595366461626,
-0.008133529250694813,
0.058824242244380646
]
] | true
| null | null | null | null | null | 0
| 0
| null |
CO_7003833266772508946914136
|
7003833266772508946914136612396910675685351459853350582749452708486640904042615616169798204136163338565955657218250735570577959567542202012039824417744629
|
430524521948560121210566994393339694582307722909689994547725632219831464944580973676756732837476647407651954237153103559859466630715817453779110377181682
|
[
[
3.48579175689,
0,
0
],
[
-0.0410754912219,
3.11083260673,
0
],
[
1.80659968382,
1.5272758567,
1.58217467744
]
] |
[
[
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_1067160579043786131716921
|
10671605790437861317169217404192561224492319000318412484227104708952205308870928103666952142601216125576345724192643452748770620701084504174991308091746380
| 2025-04-16T18:59:53
|
DS_gh9s2sopu064_0
| 1
|
VASP
|
DFT-PBE
| -12.879523
|
[
[
0,
0,
0
]
] |
[
[
0.10219851716967523,
0.04885219677650193,
-0.015475507536521164
],
[
0.04885219677650193,
0.0644348444357117,
0.03319664201778144
],
[
-0.015475507536521164,
0.03319664201778144,
0.06453161582686011
]
] | true
| null | null | null | null | null | 0
| 0
| null |
CO_1244864235041967880592773
|
12448642350419678805927739392609839115770561469143653755984631257899487850993941007187422587475054966743185277663906140967516530768653340269764779983360873
|
6750679433732338541905467040551528935340732011502832664654443969549385017983119918975523250213498585666752968330688356069740888760423878970208458031691858
|
[
[
3.28263037164,
0,
0
],
[
0.200195785474,
3.21143575829,
0
],
[
1.72452982599,
1.66972946435,
1.60906551867
]
] |
[
[
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_4771582930755959728484107
|
4771582930755959728484107909513009453371197317947627215836787230946792825408521994811922050274077086304112006141073759193800494385609514600828367765563423
| 2025-04-16T21:30:02
|
DS_gh9s2sopu064_0
| 1
|
VASP
|
DFT-PBE
| -12.538191
|
[
[
0,
0,
0
]
] |
[
[
-0.02145434247617281,
0.039732829591667206,
-0.020406793967388454
],
[
0.039732829591667206,
-0.009003175681606614,
-0.011934926550401225
],
[
-0.020406793967388454,
-0.011934926550401225,
-0.0601089090738864
]
] | true
| null | null | null | null | null | 0
| 0
| null |
CO_4185802939012909776860665
|
4185802939012909776860665999714701404157467648164514765962015625155980911513303211472362972290142402958550262413729836407655584239434568268549837824556686
|
4362503940575301432253954000571325959312425719944038869854928052539917802286456798006820195686494454143952269352650897896728308091714887597027297739520542
|
[
[
0.199625330149,
2.1085014814,
2.03173278112
],
[
1.80409207809,
-0.202877838386,
1.92600850544
],
[
2.16979377092,
2.24106747049,
0.188612111333
]
] |
[
[
0,
0,
0
]
] |
[
true,
true,
true
] |
W
|
W
|
A
|
[
"W"
] |
[
1
] |
[
74
] | 1
| 1
| 3
|
[
1,
1,
1
] |
[
"fcc"
] | null |
data/MD/8697/MD_7832766191902810065318697.json
|
data/MD/0092/MD_3899010675055765347650092.json
| null |
{"configuration_type": "fcc", "hash": "3899010675055765347650092215830810790223395615217613879834159826168331602026010327678082945956168388760152702770266025097212166153628481739615276175080854", "id": "MD_3899010675055765347650092"}
|
{"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_4774317775581200713209471
|
4774317775581200713209471338385348682620329521392699918614724597853782462157907687914970254270271285250648977268485995297553727083897769068227078752655672
| 2025-04-16T18:08:56
|
DS_gh9s2sopu064_0
| 1
|
VASP
|
DFT-PBE
| -12.908173
|
[
[
0,
0,
0
]
] |
[
[
-0.03393516952752115,
0.008936344241998479,
0.010387382273542278
],
[
0.008936344241998479,
-0.14173261919516045,
0.013122604403890178
],
[
0.010387382273542278,
0.013122604403890178,
-0.06272356141336778
]
] | true
| null | null | null | null | null | 0
| 0
| null |
CO_5700275190134888241681118
|
5700275190134888241681118567197106900942580129898161354576181829497589226274652510487444788123898229234126833702485880148143496808107508460984461103752811
|
762436458640280028580084884177845498183788321211615585396366200564122779240936793127786940737398644245160616781007696522411964438747051388777971252545595
|
[
[
3.21212922802,
0,
0
],
[
0.0311514105368,
3.06024351474,
0
],
[
1.63799457948,
1.55165016258,
1.58381251137
]
] |
[
[
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_4767864707240253915577174
|
476786470724025391557717429251285179379449382796589404864312882627611505101199490493328629381183542663353424493156017258046655256383117571945155360938675
| 2025-04-16T20:57:06
|
DS_gh9s2sopu064_0
| 1
|
VASP
|
DFT-PBE
| -25.170378
|
[
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-0.20459170901283333,
0.08277102377985884,
0.07151387192433871
],
[
0.08277102377985884,
-0.049998712264321746,
-0.054165607289187935
],
[
0.07151387192433871,
-0.054165607289187935,
-0.2073959215584371
]
] | true
| null | null | null | null | null | 0
| 0
| null |
CO_1039125381710119432890116
|
10391253817101194328901165965373640343439724625106601145657857036462433958799388640064517250233802678433916112153973304664714488086727893534589599704586213
|
2603764441160314524522588451627140799156199351640699312557494159398111610904142577028844463358147580388644805177621597001959354552886904689724545140657803
|
[
[
2.96273201381,
0.0597050210652,
0.0899262586295
],
[
0.239431813944,
3.46604111797,
0.0919058317883
],
[
0.130950033461,
-0.191116666213,
2.98187198612
]
] |
[
[
0,
0,
0
],
[
1.66655693,
1.66731474,
1.58185204
]
] |
[
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_4767000809493915982258721
|
4767000809493915982258721459701248740057453925908746612430106898741332843003351546457940662381809200047129333976091089086970889162883087884779923093236158
| 2025-04-16T16:10:12
|
DS_gh9s2sopu064_0
| 1
|
VASP
|
DFT-PBE
| -12.772686
|
[
[
0,
0,
0
]
] |
[
[
-0.07985471746887489,
-0.05044657623910207,
-0.07845514712140265
],
[
-0.05044657623910207,
0.05518691085726335,
-0.0038108897051135583
],
[
-0.07845514712140265,
-0.0038108897051135583,
-0.03277062425463622
]
] | true
| null | null | null | null | null | 0
| 0
| null |
CO_8920563017498423763562599
|
8920563017498423763562599266624720927803898863601169326399151305609071897792347977943613300383854389228139059347572534052216182756461835986233160523672271
|
12959563635186463449400813226250318717373478290102429831600600764930894345864458466513122736382115705346016434454646738941495603530081705793951328027305802
|
[
[
3.04022848763,
0,
0
],
[
-0.211921040849,
3.38241651894,
0
],
[
1.2423580264,
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_4773424123263722138604287
|
4773424123263722138604287434843290473148742575197522123722178231586185082610152604241737012974262775895725279595652138322277767851823976815506321593330244
| 2025-04-16T16:45:47
|
DS_gh9s2sopu064_0
| 1
|
VASP
|
DFT-PBE
| -25.717966
|
[
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
0.12752188214301358,
0.026492361315837234,
0.03648652118066905
],
[
0.026492361315837234,
0.11142760087274882,
-0.001679620520648291
],
[
0.03648652118066905,
-0.001679620520648291,
0.061720313526246504
]
] | true
| null | null | null | null | null | 0
| 0
| null |
CO_7735566663632458820219259
|
7735566663632458820219259315404098236348440671426737475721221948059938466621130331114853887867975047969522434998124221497993231947640745345199132993351909
|
904890415074469282105048451204858976093308520746463690223136966666951955993936709100365450836753022126329843806224221560612983911905581683622565822127918
|
[
[
3.30911885178,
0.043749509227,
0.148184044593
],
[
0.076038445715,
3.27676144533,
-0.00342962818226
],
[
0.0230621207412,
0.0207150026847,
3.17808275755
]
] |
[
[
0,
0,
0
],
[
1.70410971,
1.67061298,
1.66141859
]
] |
[
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_4770151357625395837561135
|
4770151357625395837561135329053015431553733374364750240196608465521139055783802744621530826314892834557986282538376477306853802519430362508199435838619069
| 2025-04-16T21:51:46
|
DS_gh9s2sopu064_0
| 1
|
VASP
|
DFT-PBE
| -99.804613
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0.09807137,
-0.23655248,
-0.00331897
],
[
-0.09807137,
0.23655248,
0.00331897
],
[
0.53174292,
-0.47463669,
0.13691584
],
[
-0.53174292,
0.47463669,
-0.13691584
],
[
0.07603831,
-0.1124254,
0.20691996
],
[
-0.07603831,
0.1124254,
-0.20691996
]
] |
[
[
-0.3349467213687285,
0.10029342518397177,
0.01458029069122512
],
[
0.10029342518397177,
-0.10430351616111629,
-0.027328465720690066
],
[
0.01458029069122512,
-0.027328465720690066,
0.03164635355540171
]
] | true
| null | null | null | null | null | 0.725794
| 0.307338
| null |
CO_7993842161262052191896351
|
7993842161262052191896351397632145312370928609051412068136292028030371309244929499680963859537347536277393722112222100791358733800828201829303576243139017
|
3018900795895399034227092415520075401652005034262735493588305934252058910382817353329114310397821905303931241390854559822235061163216180467045733863223051
|
[
[
4.67108844013,
0.297366145515,
0.273528772415
],
[
0.376428281857,
5.05911798489,
-0.0303111792731
],
[
-0.065957654634,
-0.296719647022,
5.3188688635
]
] |
[
[
0,
0,
0
],
[
2.49077953,
2.52988224,
2.78104323
],
[
1.35598625,
2.60390053,
0.0532266
],
[
3.69153047,
2.7525836,
0.18999099
],
[
0.06112824,
1.11641967,
2.65185664
],
[
0.24934238,
3.64597867,
2.63670105
],
[
2.31905481,
0.07450316,
1.4664816
],
[
2.28607598,
-0.07385666,
4.12591603
]
] |
[
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_4758843086699741136615920
|
4758843086699741136615920113311481338826951335222876777946876812841793877425256696479092464848262964228137346693202280917571130716003828196997973086586388
| 2025-04-16T18:02:06
|
DS_gh9s2sopu064_0
| 1
|
VASP
|
DFT-PBE
| -12.834031
|
[
[
0,
0,
0
]
] |
[
[
0.11735042451578782,
-0.06617760640338675,
-0.03136698245221356
],
[
-0.06617760640338675,
0.09446779502047216,
-0.028992457152926268
],
[
-0.03136698245221356,
-0.028992457152926268,
0.03856827294677053
]
] | true
| null | null | null | null | null | 0
| 0
| null |
CO_1249135541662554708486742
|
12491355416625547084867426151830164753964120574197437494230951066764512663590752250191222887560586158869047015945680245554278967621059299504419220512241504
|
10686222181351445422442541713759938041899039307905367242262266755718443252353580279756280590370313969012928534759503925454522110601952455226848432644059248
|
[
[
3.30511693052,
0,
0
],
[
-0.270688487165,
3.26787625711,
0
],
[
1.45983701949,
1.59051300779,
1.58223329025
]
] |
[
[
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_4763965177048057787403631
|
47639651770480577874036310945733126708360821458031888800502144121417010108234512877107616754933306822969267793276029885251508419687357490441230914248882
| 2025-04-16T17:18:32
|
DS_gh9s2sopu064_0
| 1
|
VASP
|
DFT-PBE
| -149.294763
|
[
[
-0.47059999,
-0.55170734,
-0.65236743
],
[
-0.08029451,
0.09448345,
0.46018964
],
[
0.44232692,
-0.20468493,
-0.45859195
],
[
-0.94466026,
0.95310978,
0.60789637
],
[
0.09412133,
-0.20783158,
-0.09720113
],
[
0.15121118,
-0.12988405,
0.41411083
],
[
-0.24524426,
0.06213659,
0.696506
],
[
0.51287001,
-0.29176651,
-0.32178743
],
[
0.16081524,
0.4219978,
-0.26854847
],
[
0.35429762,
-0.24204239,
0.01622838
],
[
0.09221613,
-0.51738747,
0.38989741
],
[
-0.06705941,
0.61357666,
-0.78633223
]
] |
[] | null | null | null | null | null | null | 1.473207
| 0.693665
| null |
CO_1089364871498177015089638
|
10893648714981770150896381194587310103476950645194176291387283498148944459393761537524903738487398122453496058975505942886496676082795029283588455453646723
|
5036306054036559979261151448807503472069256871575048809732372169982409174052994583480141576331419940050417809099733263259462185750576645191593692609057776
|
[
[
23.5269376698,
0,
0
],
[
0,
4.50426548437,
0
],
[
0,
0,
3.18499724956
]
] |
[
[
0.15337326,
-0.00694276,
0.1013096
],
[
2.29812874,
2.24230394,
-0.01613564
],
[
2.26736336,
-0.00634125,
1.65181497
],
[
0.19953227,
2.15295299,
1.57150073
],
[
4.50419866,
0.03367859,
0.01622442
],
[
6.72004834,
2.25635869,
-0.04659335
],
[
6.74286449,
-0.00453564,
1.5171478
],
[
4.4877956,
2.28934487,
1.60630153
],
[
8.96753956,
-0.03190009,
0.00825818
],
[
11.11345629,
2.30368443,
-0.02305473
],
[
11.13971078,
0.070712,
1.52559358
],
[
8.96998094,
2.21348068,
1.64262366
]
] |
[
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_110"
] | null |
data/MD/8697/MD_7832766191902810065318697.json
|
data/MD/0195/MD_4327331881673786914480195.json
| null |
{"configuration_type": "surface_110", "hash": "4327331881673786914480195556673273940349422581942307084997438279347333972785662489397082441091555715998049713379715596742558668780748913188513100581485315", "id": "MD_4327331881673786914480195"}
|
{"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_4775329574761791601207930
|
477532957476179160120793061728694501226040903280147635944316777155439929604958308075087210178434478286074393669131823036803392435537306976740840838849955
| 2025-04-16T16:29:01
|
DS_gh9s2sopu064_0
| 1
|
VASP
|
DFT-PBE
| -25.287114
|
[
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-0.2772754692540401,
0.07759140838550076,
-0.02507120863488774
],
[
0.07759140838550076,
-0.14059420408829448,
0.12159469617835486
],
[
-0.02507120863488774,
0.12159469617835486,
-0.06515350965966721
]
] | true
| null | null | null | null | null | 0
| 0
| null |
CO_9901116606095286036018823
|
9901116606095286036018823485595993496927227862582214843715878246673296622737136832376954102739562575507938971203000274244394946150529136574599712953703154
|
7713381305731005966595381856539596630877139500624285597001855742250636868383081021007703241536102434147042068968852999284208769645551645739169815607349393
|
[
[
2.94104185056,
0.261566442887,
-0.225621023465
],
[
-0.0253464238398,
3.11782841468,
0.168448773701
],
[
0.242645842151,
0.191677724526,
3.30876923556
]
] |
[
[
0,
0,
0
],
[
1.57917063,
1.78553629,
1.62579849
]
] |
[
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_4777018626965503029821827
|
4777018626965503029821827319696875951280952936092733243102756584528144670478590977847195576302371564723153818956232838570360432454544324633260766406163292
| 2025-04-17T17:56:16
|
DS_gh9s2sopu064_0
| 1
|
VASP
|
DFT-PBE
| -25.534263
|
[
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-0.07331275184972354,
0.002107482618437159,
-0.010251376232049874
],
[
0.002107482618437159,
-0.03132655939320395,
-0.12732330452330315
],
[
-0.010251376232049874,
-0.12732330452330315,
0.035514360458809256
]
] | true
| null | null | null | null | null | 0
| 0
| null |
CO_1455492242944888605663394
|
1455492242944888605663394437666624568448027543887045025596636601239097401888836811042850721124974113204824345474101234367505892624540754654691511870653467
|
13268903314297415378110066509105650989188681309541431751201598304685144132545410763492819868674345175623353769470764621578969287392854893597297139497426910
|
[
[
3.09885309176,
0.204088719312,
-0.0921824807699
],
[
-0.140449460159,
3.14472058027,
-0.209118551592
],
[
0.0119657621666,
-0.244365278442,
3.33051030037
]
] |
[
[
0,
0,
0
],
[
1.4851847,
1.55222201,
1.51460463
]
] |
[
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_4783889581114146380050044
|
4783889581114146380050044562956308921094640285793904032574371036487411905766944604465922729275811581033090323621509227976513316668236200851821324707332213
| 2025-04-16T21:37:22
|
DS_gh9s2sopu064_0
| 1
|
VASP
|
DFT-PBE
| -12.896409
|
[
[
0,
0,
0
]
] |
[
[
0.11956646309974446,
0.009496089696042978,
-0.03212506784320734
],
[
0.009496089696042978,
0.032421919697009735,
0.006300889333253213
],
[
-0.03212506784320734,
0.006300889333253213,
0.04380696094853801
]
] | true
| null | null | null | null | null | 0
| 0
| null |
CO_4193188199100717227472933
|
4193188199100717227472933161846064104180263930415921894794755609405223549944162203521668246881487269445835091951483079023521150544124109067845368293463696
|
6264888944258608296031069377614246541197852201356762012746199658253532871388853452600157917011461592448815323655897592075147992010705447570703660502311582
|
[
[
3.33278897543,
0,
0
],
[
0.0401645442411,
3.16781177658,
0
],
[
1.61790166232,
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_1067538668073075127566343
|
10675386680730751275663432637376235237797949957700135916645308588019187536705352697910407593695382857088967955893280979116684913243556669702537191856091799
| 2025-04-16T18:09:37
|
DS_gh9s2sopu064_0
| 1
|
VASP
|
DFT-PBE
| -149.809308
|
[
[
-0.30364927,
0.16651256,
-0.22039671
],
[
-0.84530775,
-0.63110854,
-1.32954319
],
[
0.80034214,
-0.18504141,
0.40304395
],
[
0.53607419,
0.24726629,
0.22324943
],
[
-0.52982629,
-0.11691956,
-0.02200079
],
[
0.4322866,
0.15172184,
1.22196589
],
[
0.4036422,
0.55320456,
0.38631993
],
[
-0.96086682,
-0.09800147,
0.14372599
],
[
0.13982151,
0.61267466,
0.01896747
],
[
1.21820377,
-0.40343201,
0.60054918
],
[
-0.957286,
-0.2997493,
-1.04735432
],
[
0.06656573,
0.00287238,
-0.37852685
]
] |
[] | null | null | null | null | null | null | 1.697212
| 0.928733
| null |
CO_6372561035078654902091997
|
6372561035078654902091997102816452276439769356483190893736151126399080605753789456838359084710922123257659461350502525330255742182846389795575221080628711
|
9806560069707345658236081641418818734721868950968500521655412964749973971641617015922637136777825611521232271326245816552414246412084759122537618501423929
|
[
[
25.6173740443,
0,
0
],
[
0,
2.75828859849,
0
],
[
0,
0,
4.50426548437
]
] |
[
[
0.16861789,
-0.0786792,
0.02380312
],
[
5.24233523,
0.95918235,
0.04504229
],
[
2.55174854,
1.8923535,
-0.02912757
],
[
3.84412976,
0.01527542,
2.23732114
],
[
1.28452695,
0.92244396,
2.25116889
],
[
6.48134296,
1.80345038,
2.19218604
],
[
7.79048385,
-0.06484133,
-0.02578227
],
[
13.10679905,
0.97032861,
-0.00066222
],
[
10.4271611,
1.75706161,
0.00388074
],
[
11.66277282,
0.0010295,
2.22098706
],
[
9.12345947,
0.89226288,
2.30387921
],
[
14.13441495,
1.96328571,
2.29010202
]
] |
[
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_1024222271388643926136192
|
10242222713886439261361923512791786101771286377026740321080246811746571143566456433722568520049915027107387565331151121911364445549800851273073995379031462
| 2025-04-16T21:29:37
|
DS_gh9s2sopu064_0
| 1
|
VASP
|
DFT-PBE
| -692.862406
|
[
[
-0.02597503,
-0.1164083,
-0.40704627
],
[
1.03420919,
-3.36402406,
0.25969519
],
[
0.67247892,
-0.29628082,
1.18883261
],
[
-1.82471134,
-0.86008793,
-2.03895112
],
[
-1.22293524,
1.07159822,
-1.2238305
],
[
1.14821438,
2.01747388,
0.54834989
],
[
0.25036308,
0.05765666,
-0.76805068
],
[
0.77603022,
-0.57068494,
-0.47294866
],
[
-0.24402506,
1.72235199,
-0.93252539
],
[
-2.04122976,
-2.83914375,
-0.48679841
],
[
0.47678039,
2.36130181,
1.15577818
],
[
-0.53439907,
1.23033415,
1.47739268
],
[
0.3606111,
1.49502723,
-0.87109939
],
[
1.64339352,
0.9738723,
-1.35711798
],
[
1.30058213,
-0.59267657,
1.41062802
],
[
1.68269806,
0.26450388,
0.04988739
],
[
-0.65280829,
-2.0154637,
0.11963308
],
[
-2.04156991,
1.14953225,
-0.96001291
],
[
-1.05292923,
-1.10253261,
0.93237579
],
[
0.32927536,
0.07748441,
1.03133544
],
[
-1.05143313,
0.44859907,
0.25264063
],
[
0.48109926,
-2.20783009,
-0.61679759
],
[
1.26936873,
-1.41839558,
-1.49328265
],
[
-0.70231941,
0.02425949,
1.10429642
],
[
0.13542327,
0.031352,
-0.14280765
],
[
-0.88222524,
1.22813143,
-0.01641046
],
[
-0.11197679,
-0.6404214,
0.83931925
],
[
1.32127879,
1.86295896,
-0.575895
],
[
-0.20756081,
0.12946858,
-0.6653585
],
[
0.21977365,
0.64347406,
1.19794589
],
[
0.71274951,
0.30657027,
0.31862708
],
[
-0.7574334,
0.08226597,
2.23392792
],
[
-1.12570346,
-0.43884135,
0.51084761
],
[
-1.75897908,
1.14944776,
-1.26304546
],
[
-2.09031757,
-0.19807784,
-1.04326046
],
[
1.13426963,
-1.85484235,
1.06723453
],
[
3.00606482,
0.4313077,
0.79373787
],
[
0.00802009,
3.52569656,
-3.24140626
],
[
0.9072118,
-2.99612129,
0.89716115
],
[
2.73958776,
-0.79173294,
1.22941645
],
[
3.26668906,
0.03444789,
0.89176614
],
[
-0.68918241,
0.18077047,
-0.81745118
],
[
-0.83220672,
0.77163852,
-1.82431649
],
[
-0.90246347,
-0.23292137,
0.65002791
],
[
0.58241135,
-0.8991767,
-0.6964145
],
[
-0.85893208,
2.83391287,
-0.23632683
],
[
-1.4013357,
-2.20306579,
-0.70936833
],
[
-0.2320706,
-1.16463319,
1.24901292
],
[
-1.97487517,
-0.05384432,
-1.01901415
],
[
-2.28159465,
-0.01106653,
0.18919374
],
[
-0.45664665,
-0.42324788,
-0.61928046
],
[
1.49417442,
0.54889453,
1.92692618
],
[
0.73774191,
1.54594023,
0.44248796
],
[
0.2673389,
-0.90875181,
0.53033938
]
] |
[] | null | null | null | null | null | null | 4.789292
| 1.994378
| null |
CO_8229362132163504148487318
|
8229362132163504148487318148648062189038966683664564914752115978893060629556523638291436576514166161155455861811658066262222067368307088632306249311099068
|
9084079040150893377142356876579515375091960875312089331940410271855520430869205215169795233776860382199614553757864541434630383806849079383731589213954859
|
[
[
9.57,
0,
0
],
[
0,
9.57,
0
],
[
0,
0,
9.57
]
] |
[
[
0.0213692,
-0.0452941,
-0.00877783
],
[
1.57156,
1.75163,
1.60457
],
[
-0.0417188,
-0.0357696,
3.08015
],
[
0.0516577,
3.24343,
0.125855
],
[
0.0249063,
3.12189,
3.24505
],
[
3.15846,
-0.142545,
-0.0064733
],
[
3.14916,
0.0207239,
3.19606
],
[
3.1476,
3.27612,
0.0765495
],
[
3.1879,
3.11069,
3.28599
],
[
4.88992,
1.73094,
1.66703
],
[
6.38141,
-0.177747,
-0.0587279
],
[
8.00745,
1.43763,
1.47089
],
[
6.35336,
-0.0145528,
3.22725
],
[
6.32512,
3.12057,
0.0554598
],
[
6.38672,
3.23964,
3.12788
],
[
1.51769,
1.58564,
4.78565
],
[
0.048706,
0.120059,
6.35366
],
[
1.74306,
1.53228,
8.07016
],
[
0.0682339,
3.24448,
6.35408
],
[
3.20222,
0.0356946,
6.32013
],
[
3.24248,
3.20111,
6.42295
],
[
4.77365,
1.70773,
4.87174
],
[
4.72565,
1.71316,
8.11686
],
[
8.00273,
1.57707,
4.685
],
[
6.39109,
0.0479906,
6.38241
],
[
8.07642,
1.5446,
7.97034
],
[
6.47776,
3.20531,
6.36651
],
[
1.52659,
4.72716,
1.66167
],
[
-0.0234417,
6.3735,
0.0353726
],
[
1.60218,
7.89581,
1.50835
],
[
-0.0395165,
6.34461,
3.19957
],
[
3.20237,
6.34796,
-0.161436
],
[
3.24102,
6.38409,
3.15689
],
[
4.81638,
4.75365,
1.70231
],
[
4.85796,
8.01361,
1.64194
],
[
7.85992,
4.86482,
1.5296
],
[
6.21003,
6.33784,
-0.0481387
],
[
7.9668,
7.74784,
1.73662
],
[
6.27698,
6.50514,
3.18547
],
[
1.47921,
4.85581,
4.72219
],
[
1.4203,
4.78146,
7.9289
],
[
1.61572,
7.98642,
4.7951
],
[
0.00579472,
6.39833,
6.46792
],
[
1.66177,
7.98091,
7.90268
],
[
3.16591,
6.44465,
6.36045
],
[
4.83071,
4.64061,
4.82503
],
[
4.8256,
4.88975,
7.98495
],
[
4.76202,
8.08628,
4.74082
],
[
4.8909,
8.00593,
7.95499
],
[
8.08573,
4.76824,
4.76247
],
[
7.97027,
4.79759,
8.0293
],
[
7.88323,
7.94329,
4.7022
],
[
6.35696,
6.28603,
6.30378
],
[
7.98904,
8.01117,
7.90779
]
] |
[
true,
true,
true
] |
W54
|
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
] | 54
| 1
| 3
|
[
1,
1,
1
] |
[
"phonon"
] | null |
data/MD/8697/MD_7832766191902810065318697.json
|
data/MD/5545/MD_1269528509913707781945545.json
| null |
{"configuration_type": "phonon", "hash": "12695285099137077819455454775433467408936042778085110237110766746087914156548805369699436597680509718535666458827513209153251361502085052466089748834627663", "id": "MD_1269528509913707781945545"}
|
{"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_1024396607996234085595022
|
10243966079962340855950224297569835978450113196587351944708387986436241755310452827956371747037747910113474116677131853438386160681988879099050821045810510
| 2025-04-16T20:21:55
|
DS_gh9s2sopu064_0
| 1
|
VASP
|
DFT-PBE
| -1,490.47443
|
[
[
1.60382568,
-1.27106777,
-1.45105987
],
[
0.67562527,
1.16550366,
2.62318534
],
[
1.96194228,
-2.44136983,
-1.30139534
],
[
-3.22740979,
0.23452699,
-0.30519448
],
[
-0.62781964,
0.41222864,
0.44587745
],
[
-1.52330904,
0.47427432,
-1.42085808
],
[
-2.63172063,
0.83753052,
0.37062268
],
[
2.35636755,
-0.64805068,
0.37367663
],
[
1.22121831,
-0.98869256,
1.17690669
],
[
-0.13356052,
-0.83757632,
-2.47030483
],
[
0.872201,
-1.02090906,
-1.54038042
],
[
-0.32458083,
1.99261717,
0.08825488
],
[
-0.4804506,
-0.32258856,
2.27602704
],
[
-0.24845799,
2.58238378,
-1.29353155
],
[
1.46523148,
0.289277,
1.11782615
],
[
2.47103073,
0.20000749,
3.94296338
],
[
0.28285083,
0.53966799,
1.77188316
],
[
-0.1729395,
0.91407974,
-0.22262142
],
[
-0.87445877,
-1.21333615,
1.24376156
],
[
-1.08696916,
-0.17695124,
-0.43372733
],
[
0.66355655,
-0.46226367,
0.31090625
],
[
0.06791931,
-1.37607514,
0.3186536
],
[
0.96511797,
1.39833796,
-0.61513511
],
[
-0.55377536,
0.27565528,
-0.31969272
],
[
0.62646338,
-0.63028915,
-2.89728161
],
[
-1.08461959,
0.72262764,
-0.02632005
],
[
0.28763284,
-0.17282642,
-1.05035266
],
[
-1.46737662,
-1.26801828,
0.45552159
],
[
0.78856415,
-1.68364568,
-0.72412069
],
[
-0.72723765,
-0.10211082,
0.97218534
],
[
0.25407085,
1.67892342,
-0.57973527
],
[
0.35731032,
-1.28902829,
-1.43235304
],
[
0.90387719,
-0.55605444,
-0.89319858
],
[
1.39168244,
0.03419336,
-0.88059041
],
[
1.69148465,
2.06399617,
-1.11016909
],
[
-1.09705748,
-0.40022833,
0.91948605
],
[
-0.38482744,
0.32194581,
0.26462782
],
[
-0.39682741,
0.15018635,
-0.4219733
],
[
-1.16153684,
0.43290721,
0.07868993
],
[
2.42126351,
-0.04567266,
0.8404267
],
[
-0.26710578,
-0.98232692,
0.51551463
],
[
-1.20646206,
-0.71693557,
1.31365406
],
[
2.78718186,
-0.71769013,
-0.65440303
],
[
-0.40732651,
-0.82433066,
0.57857989
],
[
1.51182606,
0.02823821,
2.30516563
],
[
-0.19299352,
0.56768484,
-1.81602298
],
[
-2.77869158,
1.16673842,
0.79481125
],
[
-1.29074008,
0.84611196,
1.15551191
],
[
-0.87102327,
-0.73012378,
-0.74630619
],
[
1.06495013,
1.48716772,
-0.18203027
],
[
1.57340244,
-1.86628844,
-0.62999874
],
[
-0.96865434,
-0.8290353,
2.00254377
],
[
1.46576077,
-2.13034307,
1.1633097
],
[
-0.41459764,
0.20503565,
-0.0487368
],
[
0.21664708,
0.56605625,
-1.2070336
],
[
0.35330958,
0.40530919,
-1.70632327
],
[
-0.58557669,
-0.15801409,
-1.00075968
],
[
0.63630243,
0.6191907,
-2.39944426
],
[
0.3156785,
0.79910684,
0.32918337
],
[
-1.25149107,
-1.11884249,
0.96381906
],
[
0.24496096,
0.75778905,
-2.08960809
],
[
-2.10894187,
-2.20566036,
-1.3558461
],
[
0.91528827,
0.7961112,
-0.77749743
],
[
0.71839165,
-0.53744354,
-0.2394753
],
[
0.85969505,
-0.65906402,
0.69809345
],
[
1.61334191,
1.47442339,
-0.19180581
],
[
-0.03376181,
-0.84726884,
-0.36087432
],
[
-0.14550054,
-0.25099975,
-1.04869452
],
[
-1.17851418,
0.09062193,
0.15728608
],
[
-0.49978357,
-1.11500899,
-1.36885315
],
[
0.2548554,
1.63867395,
-0.79818427
],
[
0.05253284,
1.37517437,
0.90531574
],
[
0.17695166,
1.17351129,
-0.29104617
],
[
0.81448032,
-1.5738503,
1.68142329
],
[
0.82278382,
0.60089731,
-0.88238038
],
[
-0.79061465,
-0.06944966,
-0.0384384
],
[
-0.52150952,
-1.83091152,
2.17066933
],
[
2.94838152,
0.27877518,
1.32002718
],
[
-1.21287607,
-0.96017445,
-1.04146097
],
[
0.44335726,
-0.21047931,
0.39120771
],
[
0.20111322,
-0.25754545,
-1.06198563
],
[
1.63872712,
-0.34035368,
-1.00680788
],
[
-0.31823319,
0.72518213,
-1.13096576
],
[
-1.27909879,
0.25885343,
-2.07758769
],
[
-0.13661674,
0.03204222,
1.17959571
],
[
0.37481068,
0.01856361,
-0.98415225
],
[
-2.07063792,
0.46946002,
-0.85554451
],
[
-0.91976013,
0.41009186,
0.01484491
],
[
-1.5832766,
2.71673756,
2.07020255
],
[
1.0290011,
-1.55201182,
0.86148783
],
[
-1.49493798,
2.27526045,
-0.40811257
],
[
-0.10496318,
-0.37152801,
0.34071044
],
[
-0.79497238,
1.97282984,
-1.11470997
],
[
-1.04137456,
0.05519773,
1.48844005
],
[
-0.54094585,
-0.77998422,
1.03285819
],
[
-1.10879456,
-0.96642995,
0.49548389
],
[
0.49448019,
0.51043386,
0.45109725
],
[
0.26522137,
-1.10828798,
-1.23445619
],
[
1.66132396,
-0.95213417,
2.47853275
],
[
1.52168478,
0.40495804,
1.24758915
],
[
-0.03252211,
-1.35021335,
-1.46835904
],
[
-0.67156652,
1.79097008,
0.15194756
],
[
2.1995195,
2.12092881,
-0.95972849
],
[
-1.60989225,
0.30037714,
1.42921038
],
[
-0.13298529,
-1.78807547,
2.66603081
],
[
0.37892844,
-1.81774809,
0.54660263
],
[
0.50890956,
0.73803171,
0.25626124
],
[
1.36119042,
0.13548887,
1.10471271
],
[
-2.4226921,
-0.19762696,
0.31556041
],
[
1.1525024,
0.92871072,
0.00369627
],
[
-1.51808449,
-1.16346066,
0.78135628
],
[
0.0352195,
0.21626287,
-1.01560941
],
[
-2.84928227,
1.26808806,
-1.82138946
],
[
2.6282233,
1.28490564,
-0.0608549
],
[
-0.36761993,
-0.40797571,
-0.66795507
],
[
-0.57162052,
-0.20953599,
0.34386592
],
[
-2.06919435,
0.27304517,
0.83575317
]
] |
[] | null | null | null | null | null | null | 4.65757
| 1.893043
| null |
CO_9669753017434932244324996
|
9669753017434932244324996604591603409429074554574533674474502076640747773108950973715348922403162344442606390485916173303861374498024581144590362753347083
|
2875617757547213036586127820808243922225562270204148734317600296668964871871023626259448086630794558499648230666477444830027013896997466092149634676346829
|
[
[
9.555,
0,
0
],
[
0,
12.74,
0
],
[
0,
0,
15.925
]
] |
[
[
1.444,
4.78273,
1.69158
],
[
-0.122125,
2.97989,
-0.0530162
],
[
2.9941,
3.2824,
3.24024
],
[
0.1457,
6.38211,
3.21066
],
[
3.1125,
-0.0680471,
0.0368775
],
[
4.78899,
4.68612,
1.67686
],
[
1.76526,
1.54555,
4.75586
],
[
2.99886,
6.49231,
6.34998
],
[
4.71061,
4.83345,
4.76226
],
[
4.84116,
1.69742,
4.95274
],
[
1.57055,
4.90327,
8.06277
],
[
1.55472,
4.6511,
4.85009
],
[
3.23445,
3.26237,
6.32544
],
[
3.16721,
6.2357,
3.2547
],
[
1.51841,
1.63558,
11.0973
],
[
2.89016,
3.08391,
15.7529
],
[
1.59656,
4.78348,
11.0819
],
[
3.24451,
3.20227,
9.57654
],
[
4.82093,
4.85442,
11.1363
],
[
0.0472949,
3.28209,
9.6152
],
[
-0.0298563,
6.38125,
12.7013
],
[
1.51393,
1.59032,
14.2663
],
[
3.11387,
3.08537,
12.7552
],
[
4.79546,
4.66267,
14.3953
],
[
1.54363,
4.79084,
14.4712
],
[
4.83989,
1.54524,
11.2166
],
[
-0.0358285,
3.23626,
12.8185
],
[
3.25711,
6.52474,
9.55685
],
[
3.16559,
0.155371,
9.61859
],
[
3.19989,
-0.0415722,
12.7205
],
[
1.60259,
1.56421,
8.03112
],
[
1.53442,
8.09439,
1.68207
],
[
-0.0541665,
6.4494,
6.44331
],
[
1.41179,
11.2149,
1.70052
],
[
-0.106023,
9.5039,
6.41669
],
[
3.30783,
9.58321,
3.1078
],
[
4.80579,
11.128,
1.59769
],
[
3.12275,
9.55265,
0.0376934
],
[
4.91495,
11.2171,
4.70583
],
[
1.49572,
8.00889,
4.76212
],
[
3.18294,
9.6919,
6.24033
],
[
1.754,
11.251,
4.61896
],
[
3.07711,
12.8334,
6.45103
],
[
3.23971,
12.8383,
3.12934
],
[
4.65237,
7.91338,
1.47818
],
[
0.0121472,
9.58256,
3.32378
],
[
4.93415,
7.90902,
4.65562
],
[
0.13053,
12.6794,
6.28935
],
[
1.63681,
8.12187,
7.98481
],
[
1.51234,
7.9078,
11.1695
],
[
-0.135479,
9.72234,
9.60262
],
[
1.57293,
11.2336,
11.0703
],
[
3.05571,
9.73227,
9.49904
],
[
1.56312,
7.93524,
14.3462
],
[
3.17279,
6.27738,
12.8396
],
[
4.73245,
8.03748,
8.0032
],
[
1.58204,
11.1796,
14.3827
],
[
4.71351,
7.89251,
14.4323
],
[
3.09023,
9.43309,
12.7402
],
[
3.20485,
6.36274,
15.9336
],
[
1.53749,
11.1691,
8.045
],
[
8.14302,
4.92783,
4.89761
],
[
6.25573,
3.05909,
0.130419
],
[
7.90113,
4.74995,
1.65399
],
[
6.34309,
3.22337,
3.21387
],
[
6.3199,
6.28474,
3.14323
],
[
9.50039,
0.115076,
0.158599
],
[
9.61011,
3.20812,
6.51674
],
[
8.15987,
1.63366,
4.82897
],
[
4.78825,
4.89264,
8.03292
],
[
9.55627,
2.83049,
3.08315
],
[
6.43173,
3.16571,
6.37243
],
[
4.70533,
1.55497,
1.64676
],
[
6.32514,
6.39939,
-0.0739402
],
[
7.89592,
4.77201,
8.05078
],
[
8.04032,
1.61901,
8.02061
],
[
9.55319,
0.101865,
12.6056
],
[
6.16183,
-0.0445883,
15.934
],
[
8.00896,
1.69673,
11.2497
],
[
6.36012,
6.45778,
9.51234
],
[
6.37721,
3.25133,
9.65492
],
[
7.8947,
4.83574,
11.2309
],
[
4.71813,
1.49437,
14.4241
],
[
7.94306,
1.50571,
14.5065
],
[
6.36554,
3.17126,
12.7532
],
[
6.3226,
-0.0189098,
12.8455
],
[
8.05302,
4.69056,
14.4461
],
[
4.87863,
1.62002,
8.01822
],
[
9.60681,
6.2343,
15.8758
],
[
7.89821,
8.01986,
1.49641
],
[
7.98965,
11.0855,
7.9556
],
[
6.36251,
9.53876,
-0.0122341
],
[
8.04867,
11.0847,
1.71329
],
[
6.47255,
9.55178,
3.05933
],
[
6.45502,
12.8197,
6.35848
],
[
8.00308,
8.01693,
4.70771
],
[
6.32115,
6.36512,
6.33814
],
[
7.99837,
11.3039,
4.83644
],
[
9.44256,
9.63424,
-0.140843
],
[
6.26455,
9.55542,
6.23764
],
[
6.48988,
12.9483,
3.28903
],
[
4.83198,
7.86419,
11.1928
],
[
4.59866,
10.999,
11.2537
],
[
8.00465,
7.97984,
11.0069
],
[
9.55717,
6.55186,
9.40228
],
[
6.246,
9.72857,
9.47561
],
[
7.85847,
11.1693,
11.148
],
[
4.6633,
11.2325,
7.86061
],
[
6.50611,
6.38055,
12.7606
],
[
7.8847,
11.127,
14.3425
],
[
6.40808,
9.55908,
12.6821
],
[
7.94764,
7.91322,
14.3678
],
[
4.87927,
11.0033,
14.4382
],
[
9.37301,
9.49175,
12.7269
],
[
6.39709,
12.8133,
9.61502
],
[
9.54685,
12.8048,
9.53108
],
[
7.98339,
8.00343,
7.8785
]
] |
[
true,
true,
true
] |
W117
|
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
] | 117
| 1
| 3
|
[
1,
1,
1
] |
[
"tri-vacancy"
] | null |
data/MD/8697/MD_7832766191902810065318697.json
|
data/MD/5067/MD_1007992034531344074275067.json
| null |
{"configuration_type": "tri-vacancy", "hash": "10079920345313440742750674677313134354126557900545317307918068588986453586865144405240002283710445616719264522832778082903471098177600499710490896001752321", "id": "MD_1007992034531344074275067"}
|
{"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_1024349417325610980247936
|
10243494173256109802479362206519111643502966585459811761277771455536666225270745943563555571465458145773219964498501333378955321436485990200137810652972491
| 2025-04-16T15:43:10
|
DS_gh9s2sopu064_0
| 1
|
VASP
|
DFT-PBE
| -12.747954
|
[
[
0,
0,
0
]
] |
[
[
-0.07518442349991118,
0.051892007142463115,
0.05620804569914296
],
[
0.051892007142463115,
0.0705565177725326,
0.02879791378241833
],
[
0.05620804569914296,
0.02879791378241833,
-0.014480773860247728
]
] | true
| null | null | null | null | null | 0
| 0
| null |
CO_2801616105537547932898191
|
2801616105537547932898191779161042390177778581464836428705053356857881834344654994361479200312585695248423665065728484900326373536051460585791158278626072
|
9474570875137996408301039820191649460364474471792277149513433483377719236980413490805746501353335359752148277056436094660257276917271715886010841939289582
|
[
[
3.02829599947,
0,
0
],
[
3.3024376853,
3.41924305727,
0
],
[
1.80299611272,
1.80622951085,
1.57804202886
]
] |
[
[
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_1024398311351712683414910
|
10243983113517126834149103321452806522104870627981369507873691532984787309405438831919515809766522612276192993823632198000730591939452917895137483988052862
| 2025-04-16T20:56:28
|
DS_gh9s2sopu064_0
| 1
|
VASP
|
DFT-PBE
| -24.582674
|
[
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-0.4707612038814391,
0.07413576340941443,
-0.1673248755846699
],
[
0.07413576340941443,
-0.3662651973821281,
0.03782884176630357
],
[
-0.1673248755846699,
0.03782884176630357,
-0.5301115150996456
]
] | true
| null | null | null | null | null | 0
| 0
| null |
CO_7606461848270411229347101
|
7606461848270411229347101169073990056580396469265748913782819640279375614687741282943520776408809801005537440230461780308370465306435493831303245383728087
|
12720186290477193374149184812410192202185646445663688082397731422152790197242107650890213206196299765627888260886617851598786643705976120240851101719803742
|
[
[
2.98805723046,
0.0126606923585,
-0.186280656353
],
[
0.11876455263,
3.13980197528,
-0.257471665975
],
[
-0.158069712702,
0.280729204472,
2.91957187581
]
] |
[
[
0,
0,
0
],
[
1.47437604,
1.71659594,
1.23790978
]
] |
[
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_1024573254624304847498223
|
10245732546243048474982234987478486735175190258297832649229320645138780771452792069531151157025378684339472289790936003102758159438462190572670040895922237
| 2025-04-16T18:43:29
|
DS_gh9s2sopu064_0
| 1
|
VASP
|
DFT-PBE
| -25.017653
|
[
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-0.38257349527088547,
0.15310196641595447,
0.06372085752871331
],
[
0.15310196641595447,
-0.20437602480851158,
-0.11258081307543245
],
[
0.06372085752871331,
-0.11258081307543245,
-0.27272832587712637
]
] | true
| null | null | null | null | null | 0
| 0
| null |
CO_4645119196749500156830578
|
4645119196749500156830578257117010168803645064787712221958143222426846747089482531406921845923628494246894974560123151323631113449722508217384812899534454
|
2045457176311344998925905186036276017553717515554580420711552016934164203405182167556642280878497409527206018097385455330668148913615500922656894609428628
|
[
[
2.94247974836,
0.219978158102,
0.138922589101
],
[
0.143520819356,
3.19204783014,
0.0218129764173
],
[
-0.093234010006,
-0.258292802836,
3.09930861993
]
] |
[
[
0,
0,
0
],
[
1.49638328,
1.57686659,
1.63002209
]
] |
[
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_1024565841681773795111190
|
10245658416817737951111901449417128090641770748367532963808641571247409452276338781259871687367219651743974682241029517298888343667253001596369105044656708
| 2025-04-16T17:42:42
|
DS_gh9s2sopu064_0
| 1
|
VASP
|
DFT-PBE
| -582.75661
|
[
[
0.42868634,
0.55433901,
0.72962091
],
[
-0.21705199,
-0.23019541,
-1.50886942
],
[
1.62265489,
0.03446714,
-0.01850751
],
[
0.25551734,
0.24560857,
0.53763462
],
[
0.07926074,
0.37537524,
-0.56820289
],
[
-0.09553081,
-1.05049199,
-0.99563831
],
[
0.50852573,
-0.03423313,
0.88011096
],
[
-0.71910584,
-0.28390345,
-1.26723534
],
[
-0.15868596,
-0.81002307,
0.79592029
],
[
-0.26124842,
0.62843508,
0.37941245
],
[
0.36977786,
-1.05371941,
0.72909222
],
[
0.53238208,
0.70675155,
-1.47629296
],
[
0.15577039,
0.72369639,
0.40560264
],
[
0.9001093,
1.01358665,
-0.15383667
],
[
-6.58879872,
0.71891539,
-2.21561549
],
[
-0.60562223,
-0.32626053,
0.48909331
],
[
-0.10488155,
-0.51674527,
0.96109708
],
[
-0.79335776,
-0.24065004,
0.04248568
],
[
-0.04508563,
0.09399016,
0.74726523
],
[
0.37821409,
0.97540669,
-2.09530432
],
[
-0.34268275,
0.04782583,
-0.49044723
],
[
-2.70232935,
7.10017773,
1.71847384
],
[
0.96474083,
0.72206297,
-0.01276855
],
[
-0.36365917,
0.63720239,
0.96231415
],
[
1.05854174,
0.02732103,
-0.40531684
],
[
-0.14754629,
-0.96192706,
-0.05356929
],
[
0.72795852,
-1.87125077,
-0.79627258
],
[
-0.80164457,
-0.24799924,
-0.53729675
],
[
-0.21969232,
-0.8778261,
0.86960207
],
[
-0.52965314,
0.63961725,
-0.03211665
],
[
0.23971313,
-0.02874161,
1.3836954
],
[
-1.26517343,
0.09499423,
-1.75305941
],
[
78.36021114,
43.68131157,
-65.95950443
],
[
-164.5449598,
-256.39917439,
182.36151652
],
[
0.73058599,
-0.02408181,
3.16778907
],
[
1.56539588,
-0.15021116,
1.30166072
],
[
-0.61872594,
0.67674923,
0.03753832
],
[
0.53082257,
-0.75137046,
-0.92723854
],
[
-0.51553794,
1.46869797,
0.3935909
],
[
-0.01556338,
-0.66101804,
0.54552011
],
[
-0.30001765,
-0.23569748,
0.11791176
],
[
0.05285219,
-0.65929887,
-1.09921545
],
[
-1.94562233,
-0.00030794,
0.43608709
],
[
0.4983677,
0.935101,
0.02475344
],
[
-0.59114979,
-0.11405962,
0.13035711
],
[
1.34933439,
0.6570127,
-0.23406773
],
[
-0.32772428,
-0.25322915,
-1.22091977
],
[
0.55157111,
0.14692252,
-0.1909139
],
[
-0.86442069,
-0.01343461,
0.24338039
],
[
0.08966746,
0.75955441,
-1.00386992
],
[
-0.6614474,
0.04906451,
0.9785804
],
[
2.48858091,
-0.08665579,
1.36868598
],
[
-0.41871608,
-0.89057499,
-0.11280597
],
[
92.3263929,
205.05889418,
-117.60990673
]
] |
[] | null | null | null | null | null | null | 355.06521
| 14.765557
| null |
CO_1111849955988717007693375
|
11118499559887170076933756839126474595743588765984190992603911122807818830533982096516294672883075503897688979266125513880146032158960399454070082290091297
|
8188455033156719350250097268255648361488755971709550059615314563748188219654347047510741767419080686323177297769370330505081314089586903595297147142191464
|
[
[
9.53335777008,
-0.00000543009084304,
-0.00000107188037646
],
[
-0.00000543009081182,
9.53335791006,
-0.00000225010289815
],
[
-0.0000010718803615,
-0.00000225010287822,
9.53335921496
]
] |
[
[
1.54518661,
1.49712239,
1.53426712
],
[
0.01603127,
-0.00975447,
3.21470717
],
[
1.50989536,
1.60343217,
4.79718183
],
[
-0.0224973,
0.01082685,
6.36708074
],
[
1.53354693,
1.55524078,
8.02226654
],
[
0.01236782,
3.20302853,
0.06145535
],
[
1.58407179,
4.7332364,
1.52191278
],
[
0.05476858,
3.16034359,
3.24831093
],
[
1.57078141,
4.79632257,
4.70032458
],
[
-0.00072162,
3.14939172,
6.3765769
],
[
1.52538185,
4.82439296,
7.9089599
],
[
-0.02675593,
6.36321941,
0.07068258
],
[
1.57759971,
7.87916943,
1.56268962
],
[
-0.03132997,
6.29754384,
3.1768889
],
[
1.60095478,
8.01838258,
4.78493145
],
[
-0.00238865,
6.39159152,
6.34205746
],
[
1.53365626,
8.02136553,
7.94025745
],
[
3.17881743,
-0.0063209,
0.00998812
],
[
4.73430858,
1.57818351,
1.55188265
],
[
3.13801562,
-0.02771696,
3.27800249
],
[
4.7664387,
1.59858053,
4.79258647
],
[
3.2365713,
-0.01026309,
6.39769318
],
[
4.70553201,
1.58305534,
7.95154678
],
[
3.1771454,
3.13973095,
-0.07134882
],
[
4.71583469,
4.74042339,
1.59680423
],
[
3.17098948,
3.19891468,
3.16143404
],
[
4.77088073,
4.7788754,
4.76458643
],
[
3.18249665,
3.21248147,
6.38519561
],
[
4.79289097,
4.8154088,
7.91836164
],
[
3.18832863,
6.32671031,
-0.03215865
],
[
4.76767186,
7.94212745,
1.50610028
],
[
3.2161209,
6.32333028,
3.14202188
],
[
4.81512659,
7.9447067,
4.74012604
],
[
3.14497199,
6.39961431,
6.306378
],
[
4.82682577,
8.00201855,
7.91101544
],
[
6.30957541,
0.04385971,
-0.07117031
],
[
8.00612582,
1.50471421,
1.57628745
],
[
6.34218507,
0.0496872,
3.16091008
],
[
7.96390842,
1.51548886,
4.74703629
],
[
6.41067663,
0.07028717,
6.32261796
],
[
7.95212251,
1.63901468,
7.96076847
],
[
6.36622029,
3.22198299,
0.08437679
],
[
8.03832598,
4.7278352,
1.61407701
],
[
6.35527014,
3.10178834,
3.17401934
],
[
7.96915257,
4.71794166,
4.79139795
],
[
6.30244994,
3.15363233,
6.39356244
],
[
7.94619391,
4.80012972,
8.03879052
],
[
6.34719282,
6.37150713,
0.01912849
],
[
8.00470272,
7.9640301,
1.56357713
],
[
6.38101679,
6.28387462,
3.1914679
],
[
7.97198796,
7.92312058,
4.70046031
],
[
6.33787466,
6.33980304,
6.31101793
],
[
7.98590592,
8.03696634,
7.98141494
],
[
3.74726198,
7.32841471,
5.64408505
]
] |
[
true,
true,
true
] |
W54
|
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
] | 54
| 1
| 3
|
[
1,
1,
1
] |
[
"short_range"
] | null |
data/MD/8697/MD_7832766191902810065318697.json
|
data/MD/6382/MD_9956398272747366291036382.json
| null |
{"configuration_type": "short_range", "hash": "9956398272747366291036382529489773117879642403164890897439469205727833973170292869991352542794372960827825552402826165940873664702824133024267774123712372", "id": "MD_9956398272747366291036382"}
|
{"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_4783778628868274496434816
|
4783778628868274496434816340271586403662216837003909108107886903279313450682390578684561149095988625288287370280143413286075639400402318601770061277979255
| 2025-04-17T17:56:16
|
DS_gh9s2sopu064_0
| 1
|
VASP
|
DFT-PBE
| -25.11964
|
[
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-0.2777074268177664,
-0.12084047375078388,
-0.07715619636131356
],
[
-0.12084047375078388,
-0.3398664655638074,
0.02820378540255078
],
[
-0.07715619636131356,
0.02820378540255078,
-0.3500894001364622
]
] | true
| null | null | null | null | null | 0
| 0
| null |
CO_9910776893655824549871839
|
9910776893655824549871839318513257539566428120664762276995072885813714061347300595298983664748669679617306346755487989075117472432958670621424363914736030
|
1101077088620472801167519530944752471965486628622748174062564632079714999591657717964651537003479499236271039601134789232046808748408761435362500835663283
|
[
[
3.11223659324,
-0.238995385923,
0.0747489793318
],
[
-0.0512245198489,
3.02963387436,
0.0764807462259
],
[
-0.282578023619,
0.0601730883006,
3.02938978096
]
] |
[
[
0,
0,
0
],
[
1.38921702,
1.42540579,
1.59030975
]
] |
[
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_4501899762122386966023965
|
4501899762122386966023965450742269063875597130767743713846391730079535939053620873822015831223226020825343512981738694493634209347040528288976530813784445
| 2025-04-17T18:06:06
|
DS_gh9s2sopu064_0
| 1
|
VASP
|
DFT-PBE
| -149.350828
|
[
[
0.46510894,
0.20434585,
-0.66424085
],
[
-0.01487373,
0.67144793,
-0.03343242
],
[
-0.13674109,
-0.36239863,
-0.23342931
],
[
0.00635442,
-0.27260419,
0.79340785
],
[
0.3092953,
-0.27790912,
-0.3483753
],
[
0.18315295,
0.01333774,
0.20287446
],
[
0.45529849,
-0.10571202,
0.62961642
],
[
-0.14716269,
0.0928281,
-0.0047719
],
[
-0.26254326,
0.18709552,
-0.27543939
],
[
-0.48528084,
-0.23255814,
-0.05879637
],
[
-0.59614916,
-0.20908,
0.40409726
],
[
0.22354067,
0.29120696,
-0.41151045
]
] |
[] | null | null | null | null | null | null | 0.838957
| 0.570079
| null |
CO_9908696584677923534528935
|
9908696584677923534528935163709815033852785559745705309561969030454275363835540046612448029517043611884211411859701547040903504182702183672857653461110698
|
6936204887789316331214547509739344295539695808397244641113149322636775441698143449001248655979736010771825792473813280472116907687203828175326126796770298
|
[
[
23.5269376698,
0,
0
],
[
0,
4.50426548437,
0
],
[
0,
0,
3.18499724956
]
] |
[
[
-0.02767419,
-0.05130607,
0.10934967
],
[
2.19074518,
2.19240923,
0.03828493
],
[
2.19035416,
-0.02072249,
1.66622408
],
[
0.0158306,
2.2377117,
1.57104589
],
[
4.45539839,
0.00142469,
0.05063206
],
[
6.75246687,
2.25452543,
-0.03520069
],
[
6.73810538,
0.00666762,
1.52112356
],
[
4.48387231,
2.24335052,
1.61195183
],
[
9.0896201,
0.0041665,
-0.0060926
],
[
11.29899908,
2.32356798,
-0.06183852
],
[
11.31897748,
0.07007046,
1.48230274
],
[
9.05729691,
2.25093088,
1.60720779
]
] |
[
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_110"
] | null |
data/MD/8697/MD_7832766191902810065318697.json
|
data/MD/0195/MD_4327331881673786914480195.json
| null |
{"configuration_type": "surface_110", "hash": "4327331881673786914480195556673273940349422581942307084997438279347333972785662489397082441091555715998049713379715596742558668780748913188513100581485315", "id": "MD_4327331881673786914480195"}
|
{"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_4521112252654367024739601
|
4521112252654367024739601050391314650605857914774712728750271513292565084943829971576702090331918998969795811469489248442497761734756597346281782764798394
| 2025-04-16T18:44:19
|
DS_gh9s2sopu064_0
| 1
|
VASP
|
DFT-PBE
| -681.684179
|
[
[
0.21898417,
0.16683832,
-0.34867634
],
[
-0.23074446,
-0.29771463,
0.25471856
],
[
0.64862843,
-0.07919122,
0.53580324
],
[
0.52959513,
-0.11970415,
-0.7265071
],
[
0.61863861,
-0.19432269,
0.29876749
],
[
-0.17762839,
0.0802771,
0.04304773
],
[
-0.316855,
0.36098601,
0.20020585
],
[
-0.94092421,
-0.27195263,
-0.84840177
],
[
0.57386298,
-0.51342254,
0.44567345
],
[
-0.23011739,
-0.53898361,
-0.82314398
],
[
1.0498811,
-0.41969717,
0.13340479
],
[
-0.29191421,
-0.0104428,
0.4119303
],
[
0.45940046,
-1.5908012,
-0.0719585
],
[
-0.16126281,
1.05790315,
0.85504518
],
[
0.20444402,
-1.34747449,
0.18093975
],
[
-0.00478331,
1.83739425,
-0.34677975
],
[
-0.54704779,
-0.59882516,
-0.59912805
],
[
-0.03054496,
1.15017719,
-0.14574578
],
[
0.23514557,
-0.31158079,
0.72483157
],
[
1.09564498,
0.20664631,
-0.45371917
],
[
-0.78680747,
0.4035024,
-0.06995807
],
[
0.04905136,
0.44269786,
-0.12024485
],
[
-0.64630859,
0.08697521,
0.4039056
],
[
-0.40318763,
0.45528977,
0.50670348
],
[
0.98195467,
0.7608696,
0.22208234
],
[
0.0953784,
-0.36526783,
-1.08976496
],
[
-0.12560762,
0.72785345,
-0.49512283
],
[
-0.55406117,
-0.53975241,
0.93318958
],
[
0.73091766,
-0.51293134,
0.5963502
],
[
-1.41004304,
0.33222093,
-0.55518576
],
[
0.61041159,
-0.47700826,
-0.61029753
],
[
0.17297935,
0.47892274,
0.21066839
],
[
0.18374638,
-0.08367664,
0.69275595
],
[
-0.7879571,
1.20418986,
-0.25598158
],
[
0.31748088,
-0.64791358,
-0.23716054
],
[
-0.03504761,
0.47028814,
0.19926706
],
[
0.43828922,
0.13301431,
0.07505032
],
[
-0.20837249,
-0.14156021,
-0.2241834
],
[
-0.41034867,
1.89815881,
0.01777368
],
[
0.19496226,
-0.43962377,
0.38007701
],
[
0.1575588,
0.34216925,
0.02732999
],
[
0.04614945,
-1.0794648,
-0.07551227
],
[
-0.52035381,
0.77264299,
0.33348962
],
[
-1.20064828,
-1.7830953,
-0.37175144
],
[
0.71884779,
0.21845524,
0.10570625
],
[
1.13519903,
-1.49919004,
0.31141356
],
[
0.05842085,
-0.37608895,
-0.14879564
],
[
0.64619131,
0.31333226,
0.08830172
],
[
-1.11274459,
-0.27666705,
-0.40047843
],
[
-0.52702528,
0.2078125,
-0.20243202
],
[
0.16080167,
0.37992929,
0.28646466
],
[
-0.38863719,
0.02814375,
0.21561542
],
[
-0.28359302,
-0.00033742,
-0.46958299
]
] |
[] | null | null | null | null | null | null | 2.181555
| 0.93452
| null |
CO_7264413496447623484186888
|
7264413496447623484186888362453628728062058201405890687288886393062245073204706853988644819934044708967756417025087335459523081340365247044757298408761839
|
10991982998755635372540953653566480077008595224062412341955488261285744389630439836067213243630957225051169738170816040136532740170870661771429754926103897
|
[
[
9.53338290298,
-0.0000054095003048,
-0.00000240746313014
],
[
-0.00000540950036453,
9.53338173894,
0.00000515898045472
],
[
-0.00000240746300607,
0.00000515898013558,
9.53338918951
]
] |
[
[
1.56232259,
1.5782739,
1.59710549
],
[
-0.00652126,
0.0185416,
3.15409019
],
[
1.54633763,
1.60893891,
4.7738381
],
[
-0.04543797,
-0.0251892,
6.45974544
],
[
1.54090411,
1.58094493,
7.93362319
],
[
0.00971796,
3.12860745,
0.00481042
],
[
1.62754544,
4.72944023,
1.55349913
],
[
0.05718158,
3.16908742,
3.2350325
],
[
1.55326759,
4.80622323,
4.74397157
],
[
-0.02022252,
3.18550863,
6.42576996
],
[
1.54333128,
4.7841265,
7.93665782
],
[
0.04597119,
6.37760146,
-0.01802368
],
[
1.53857637,
8.0774016,
1.56920499
],
[
0.02897136,
6.29392021,
3.10246966
],
[
1.55223149,
8.01406523,
4.77653721
],
[
0.00230826,
6.27100531,
6.37927073
],
[
1.62425952,
7.9835601,
8.0095792
],
[
3.16908281,
-0.03646838,
0.01424798
],
[
4.75407399,
1.61334403,
1.54905187
],
[
3.10442005,
0.0125169,
3.21337335
],
[
4.82288344,
1.56601035,
4.74845374
],
[
3.15929833,
-0.02452344,
6.36613301
],
[
4.80097862,
1.59473973,
7.89277917
],
[
3.19246099,
3.11815409,
-0.06452571
],
[
4.72054814,
4.72066943,
1.58136885
],
[
3.1882007,
3.1754994,
3.22731926
],
[
4.77116119,
4.75186784,
4.76427113
],
[
3.18640118,
3.19179512,
6.29313406
],
[
4.71341847,
4.81238788,
7.90851306
],
[
3.24704921,
6.33839797,
0.04219088
],
[
4.73020653,
7.9732593,
1.64038231
],
[
3.14969571,
6.34136947,
3.16217002
],
[
4.74913087,
7.93744448,
4.71713012
],
[
3.20350442,
6.31547487,
6.360182
],
[
4.76030382,
7.98306176,
7.95118569
],
[
6.3761666,
-0.0218668,
-0.00139636
],
[
7.92760749,
1.57294319,
1.56211663
],
[
6.37410799,
0.01522223,
3.16791918
],
[
7.97266752,
1.47333769,
4.78555012
],
[
6.34458756,
0.01064448,
6.33332639
],
[
7.91834172,
1.56020984,
7.96910724
],
[
6.34807771,
3.23754071,
-0.00936391
],
[
7.99815328,
4.721012,
1.55215004
],
[
6.44980307,
3.26109322,
3.18287754
],
[
7.92806063,
4.74536981,
4.76652787
],
[
6.30272721,
3.27047265,
6.33786079
],
[
7.91229339,
4.79591513,
7.96476475
],
[
6.3224618,
6.35610124,
0.01477217
],
[
8.03520998,
7.95827168,
1.5979203
],
[
6.39975827,
6.35606475,
3.15921535
],
[
7.95374475,
7.88417426,
4.7544821
],
[
6.38054721,
6.39472903,
6.34386673
],
[
7.97306026,
7.94279029,
8.01507917
]
] |
[
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_1069325434204301314057070
|
10693254342043013140570705917361019455668489652527184611930746950417241834811260705777963860409552454536172254044951453353145586773007992197922848451108736
| 2025-04-16T21:37:22
|
DS_gh9s2sopu064_0
| 1
|
VASP
|
DFT-PBE
| -11.515732
|
[
[
0,
0,
0
]
] |
[
[
0.037735370673331305,
0.00545521200756645,
0.003060407333589961
],
[
0.00545521200756645,
0.014185370030332748,
-0.0037125256871071016
],
[
0.003060407333589961,
-0.0037125256871071016,
0.0004139716129855965
]
] | true
| null | null | null | null | null | 0
| 0
| null |
CO_1141086389497577449030239
|
1141086389497577449030239048104530485081503855859382396543442931526223125571751602359346805441827608776512063574873625066831056371782737173991255956377706
|
6578698137971544171742911878681437813089796261576542540138762154362470574738148979056176039268990511993754389212627256856347437656527913031561418604465682
|
[
[
2.66867001198,
0.00639722863316,
0.0187059439096
],
[
-0.0298169715961,
2.64724332872,
-0.0131864486998
],
[
-0.0310064744751,
0.0292116944956,
2.63533175489
]
] |
[
[
0,
0,
0
]
] |
[
true,
true,
true
] |
W
|
W
|
A
|
[
"W"
] |
[
1
] |
[
74
] | 1
| 1
| 3
|
[
1,
1,
1
] |
[
"sc"
] | null |
data/MD/8697/MD_7832766191902810065318697.json
|
data/MD/9758/MD_6783397796329532213199758.json
| null |
{"configuration_type": "sc", "hash": "6783397796329532213199758194928353469298580890112742878454129564930947472718137965839988918508871048156634371095323278482602635024000990737089381091072240", "id": "MD_6783397796329532213199758"}
|
{"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_1025285207363380194018380
|
10252852073633801940183806207981252506731770929623393372491955459956376348922980336639138053217733765344635757524131896587652078574146194572780520171018436
| 2025-04-16T17:41:42
|
DS_gh9s2sopu064_0
| 1
|
VASP
|
DFT-PBE
| -12.870629
|
[
[
0,
0,
0
]
] |
[
[
-0.04892269115790391,
-0.018026969239818204,
-0.02541495932550297
],
[
-0.018026969239818204,
-0.08733494483268389,
-0.00847386019976735
],
[
-0.02541495932550297,
-0.00847386019976735,
0.07573088287170666
]
] | true
| null | null | null | null | null | 0
| 0
| null |
CO_2040836707872107515894724
|
204083670787210751589472417205130230269108789069467184292301930641544365873228176718708910228914595625698517857483429916806560931647709669868300874570831
|
11912609504328694473001700531634761475000882628918787045205647563775665833610402469579259789024001228158285371484305397587297582186547142722224166992074323
|
[
[
3.11533303491,
0,
0
],
[
-0.0707148956049,
3.06387477497,
0
],
[
1.47787535395,
1.51921979514,
1.68279888876
]
] |
[
[
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_1024885068508270199366884
|
10248850685082701993668849314799729320274313469537133114440085514247595578735575667174821670406320511440013423996663838587422812525647614889194093816939887
| 2025-04-16T20:30:11
|
DS_gh9s2sopu064_0
| 1
|
VASP
|
DFT-PBE
| -12.898976
|
[
[
0,
0,
0
]
] |
[
[
0.08129451650260752,
-0.01282694211312905,
0.044023382318919
],
[
-0.01282694211312905,
0.0559386885543204,
0.03515609385302191
],
[
0.044023382318919,
0.03515609385302191,
0.030891212053280683
]
] | true
| null | null | null | null | null | 0
| 0
| null |
CO_8903625833640388062915078
|
8903625833640388062915078932204342054385806455900125425603248282618618685245737345453718093411220667803473614062411708659917556188277001267806400895678663
|
13245097080468088190380314931769795255159782532427154672197005942329067558409867306392033128875324500328270852996914474386021049965276907145841793157857236
|
[
[
3.26744237412,
0,
0
],
[
-0.0311275368081,
3.22269046888,
0
],
[
1.70411968065,
1.67833628402,
1.58925747398
]
] |
[
[
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_1068854490380799870840740
|
10688544903807998708407409458965907853770973230294446178553451774818135857244234346607261633769869968850237040075471897708115170490466010442558331860286597
| 2025-04-16T17:58:24
|
DS_gh9s2sopu064_0
| 1
|
VASP
|
DFT-PBE
| -12.837266
|
[
[
0,
0,
0
]
] |
[
[
0.11235487810933772,
0.04644624281975879,
0.029347523281412477
],
[
0.04644624281975879,
0.01266407315933287,
-0.015588561046101785
],
[
0.029347523281412477,
-0.015588561046101785,
0.11684615647822744
]
] | true
| null | null | null | null | null | 0
| 0
| null |
CO_2420829983939556804250620
|
2420829983939556804250620607797886652566358254928699109249833276690029092813933146224470693453914713782282210486143373090616330743801761693782816006385851
|
2721363592349305899515928056312510251652298817856277459738507263722859574247553660997342028217391097247419537429307173000234294939167344695664790331940922
|
[
[
3.29810253062,
0,
0
],
[
0.227916429043,
3.11105072488,
0
],
[
1.82062545936,
1.53857664239,
1.66096277883
]
] |
[
[
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_4792769300149271243848777
|
4792769300149271243848777534549656016228542427832710393684188007672100697787727255259528630862062563193960609419372517006082483592826360252084901563151427
| 2025-04-16T21:09:01
|
DS_gh9s2sopu064_0
| 1
|
VASP
|
DFT-PBE
| -25.729512
|
[
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
0.047419445954608945,
-0.031282702156235305,
-0.002661433318050984
],
[
-0.031282702156235305,
0.08638494985095617,
-0.043327165387877044
],
[
-0.002661433318050984,
-0.043327165387877044,
-0.054656106663298655
]
] | true
| null | null | null | null | null | 0
| 0
| null |
CO_6706942037573750506686084
|
6706942037573750506686084644339640631495944736735406539154817132156046630772463789630056044114478162729220981637528695294135802443597130177270160695621124
|
8565213478473415464400881055227566878526410214954817553261215917714930393800720881667076125586318930313607745562526741945848732502015540723391879997895795
|
[
[
3.23639806719,
-0.00169973635923,
0.0571792189978
],
[
-0.11511249497,
3.32740362593,
-0.138539457462
],
[
-0.0488573752965,
-0.0463541025956,
3.06228425455
]
] |
[
[
0,
0,
0
],
[
1.5362141,
1.63967489,
1.49046201
]
] |
[
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_4793493742377452590117668
|
4793493742377452590117668944225337246720657406307178425564830136517724745869045859250422248829366571472069243284251796618406745656579445014188181557558456
| 2025-04-16T17:29:32
|
DS_gh9s2sopu064_0
| 1
|
VASP
|
DFT-PBE
| -25.846416
|
[
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
0.007475934671946247,
-0.0015072030939970935,
0.04722399900730921
],
[
-0.0015072030939970935,
0.025612676035380123,
-0.008224515848596261
],
[
0.04722399900730921,
-0.008224515848596261,
0.05452594873495467
]
] | true
| null | null | null | null | null | 0
| 0
| null |
CO_3785162956573440738631075
|
3785162956573440738631075682725503080515648665153778217407834706261432913424580988477553113472575504045329858819021928142449002323441368120665249453510427
|
4901262108698189654083971940637942215654217603233882589970694347100442073353932112843947757409597409954056432677128272030725798583105144502605648944150327
|
[
[
3.1651480047,
-0.0724764237786,
0.0402233746945
],
[
0.0650997198606,
3.19725742346,
0.0912593021753
],
[
0.13450923483,
-0.120423253318,
3.24916058597
]
] |
[
[
0,
0,
0
],
[
1.68237848,
1.50217887,
1.69032163
]
] |
[
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_4796180003985924386829730
|
4796180003985924386829730777679204640606159265048790926359306812590593827645191517186063119703662307456993652455889893529252131174547006966882337174614681
| 2025-04-16T21:44:51
|
DS_gh9s2sopu064_0
| 1
|
VASP
|
DFT-PBE
| -12.857353
|
[
[
0,
0,
0
]
] |
[
[
-0.09193966450865503,
0.06641666494112952,
-0.060650574367855696
],
[
0.06641666494112952,
-0.011122202239547681,
0.02580620111620457
],
[
-0.060650574367855696,
0.02580620111620457,
-0.08812325858920125
]
] | true
| null | null | null | null | null | 0
| 0
| null |
CO_7012237587021991581582257
|
7012237587021991581582257846158392539442565757896787489956126629530418418449095264832835099435711780323915969698120060987701600534216298032581698624793391
|
13192213794803905500820415975882255298912007334478467530297118501095875874098121938302365321613096445966943496819482370803810704674557795575267556010497217
|
[
[
3.09815851083,
0,
0
],
[
0.203892898735,
3.25540561866,
0
],
[
1.55236163775,
1.64488918014,
1.56116424402
]
] |
[
[
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_4521004407483848763695083
|
4521004407483848763695083199017550816138221179542579491629097168216869217967795620979027134073133462298005846404762244150988619440700306685135736639051162
| 2025-04-16T18:25:21
|
DS_gh9s2sopu064_0
| 1
|
VASP
|
DFT-PBE
| -12.744569
|
[
[
0,
0,
0
]
] |
[
[
0.058816567572307306,
-0.0037769740061323813,
-0.08763258581293627
],
[
-0.0037769740061323813,
0.11908879404602114,
-0.04330562338084555
],
[
-0.08763258581293627,
-0.04330562338084555,
0.10450792074122857
]
] | true
| null | null | null | null | null | 0
| 0
| null |
CO_1718972840779050483132111
|
1718972840779050483132111124756908456835571550280602045483094924696047223188465066671193773859010274047846738221580928759391841466279304167294886663848669
|
8056064805625628770838582474141987385591681874022869913859333434763793710296278936204469940484082663994662405530194246047114661043183505755066895768502822
|
[
[
3.15525516667,
0,
0
],
[
0.0560670211706,
3.32992071316,
0
],
[
1.3976051787,
1.5674681902,
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_4506906766568222895241542
|
4506906766568222895241542623284432224711309128311288662814570030634059154659312459997026790844800413925904520438831532598642944681618601647914148613282536
| 2025-04-17T17:35:57
|
DS_gh9s2sopu064_0
| 1
|
VASP
|
DFT-PBE
| -150.108683
|
[
[
0.04395837,
-0.11404157,
0.35598618
],
[
0.56331794,
0.05882814,
0.06697168
],
[
-0.65412845,
-0.43320729,
-0.09267636
],
[
0.88404728,
0.40697728,
-0.07251846
],
[
-0.3166693,
0.18596887,
-0.09620411
],
[
-0.1151455,
0.08392808,
-0.22369477
],
[
-0.03536369,
0.02282032,
0.00881939
],
[
0.07516381,
0.3186771,
-0.23488897
],
[
0.09015145,
-0.33736005,
0.59424476
],
[
-0.23790844,
0.37364456,
-0.02263131
],
[
-0.11523452,
-0.55465212,
-0.34421124
],
[
-0.18218894,
-0.01158331,
0.0608032
]
] |
[] | null | null | null | null | null | null | 0.975925
| 0.482629
| null |
CO_3831309613980037786932077
|
3831309613980037786932077053660809702890133452794275251120433921568525895337387324010909844581991938332631985748656499214968800368806927258559798752067454
|
9160119051563339940337371050581744695167623630999997311233045604869172034175134110110593819292869599216212858443542515383751662664495272916893513878250489
|
[
[
29.1241217098,
0,
0
],
[
0,
3.18499724956,
0
],
[
0,
0,
3.18499724956
]
] |
[
[
0.03728309,
-0.00176708,
-0.22999482
],
[
1.42911969,
1.56045849,
1.44490331
],
[
3.1530373,
-0.03724689,
-0.06674192
],
[
4.67076066,
1.47484048,
1.57872591
],
[
6.35345164,
-0.13010266,
0.03494641
],
[
7.95559612,
1.48429349,
1.65905089
],
[
9.5749063,
-0.07619512,
0.05377154
],
[
11.17902341,
1.55633732,
1.64451704
],
[
12.80391782,
0.06068306,
-0.00284275
],
[
14.40893204,
1.68350845,
1.64826274
],
[
16.06159251,
0.19893043,
0.10872179
],
[
17.47728063,
1.78125079,
1.68167061
]
] |
[
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_4499425882591157731380485
|
4499425882591157731380485736202058886308399014616749323602071341844428745471233464876868841270376613246601267965768085122268908774920255834963069732577619
| 2025-04-16T15:44:22
|
DS_gh9s2sopu064_0
| 1
|
VASP
|
DFT-PBE
| -12.793914
|
[
[
0,
0,
0
]
] |
[
[
-0.1916027524770028,
0.07399507640474393,
-0.0342907903389417
],
[
0.07399507640474393,
-0.15836440261685933,
0.04990514354771158
],
[
-0.0342907903389417,
0.04990514354771158,
-0.054686843711392784
]
] | true
| null | null | null | null | null | 0
| 0
| null |
CO_3363357207495202503081744
|
3363357207495202503081744893894773090721241910454933739905397485012052750924848013851002921357064299751702053049630019318216825351477765590766733547035968
|
9332126323939260157803857175782889929571571453954474817995461016330565870097276611787508601139555417599770825005974005830773883861895459617401105389853941
|
[
[
3.03209401529,
0,
0
],
[
0.224661350286,
3.08253538858,
0
],
[
1.59315660264,
1.60013414047,
1.63338158227
]
] |
[
[
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_4518695139257718176445923
|
451869513925771817644592361927168559918840513413477647661604823129034264054452008745875196697278380806915230744363919255012624349766093578991562368378876
| 2025-04-16T16:46:49
|
DS_gh9s2sopu064_0
| 1
|
VASP
|
DFT-PBE
| -12.456842
|
[
[
0,
0,
0
]
] |
[
[
-0.12689533447238674,
-0.02162342212476405,
0.04951679124511265
],
[
-0.02162342212476405,
-0.08402312926853793,
-0.028147120426399174
],
[
0.04951679124511265,
-0.028147120426399174,
-0.1320421331662846
]
] | true
| null | null | null | null | null | 0
| 0
| null |
CO_8450937168406835963972909
|
845093716840683596397290913804207565922338687252434404877343987432667498283846519949701583370064787667898331151792914597000061502974330389834735327401709
|
8452709319469829921962751609919848707748154138939242676704369941034476282049655606058306397658464378265962382502483192112566701783073259796331252818926375
|
[
[
-0.173217723,
1.88547431173,
1.87658990573
],
[
1.96789449892,
0.0234672220513,
2.11589671702
],
[
1.79427442681,
1.99041676419,
-0.140446449679
]
] |
[
[
0,
0,
0
]
] |
[
true,
true,
true
] |
W
|
W
|
A
|
[
"W"
] |
[
1
] |
[
74
] | 1
| 1
| 3
|
[
1,
1,
1
] |
[
"fcc"
] | null |
data/MD/8697/MD_7832766191902810065318697.json
|
data/MD/0092/MD_3899010675055765347650092.json
| null |
{"configuration_type": "fcc", "hash": "3899010675055765347650092215830810790223395615217613879834159826168331602026010327678082945956168388760152702770266025097212166153628481739615276175080854", "id": "MD_3899010675055765347650092"}
|
{"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_1070091116796580327007420
|
10700911167965803270074202731626805900155124185747508716726370530676576904761235656069582432557131677911809147458711044273483953795579057873431384770060980
| 2025-04-16T17:13:46
|
DS_gh9s2sopu064_0
| 1
|
VASP
|
DFT-PBE
| -12.921626
|
[
[
0,
0,
0
]
] |
[
[
-0.059407744267709874,
0.037103571309403754,
0.02057898498955683
],
[
0.037103571309403754,
0.030155944128009444,
-0.015674519009942618
],
[
0.02057898498955683,
-0.015674519009942618,
-0.009102432098125638
]
] | true
| null | null | null | null | null | 0
| 0
| null |
CO_1219799089509851077233274
|
12197990895098510772332748064360507007846571887541004503201086132535951344532177892322413640008932481021491800374423445345959822928837423020077894176190987
|
12542114702314715462089173587105284652572098105181511010333162193789017724509120358151228941833022451166462871529976155133715624888879931103655933657528791
|
[
[
3.10637522937,
0,
0
],
[
0.125085700371,
3.25197062572,
0
],
[
1.64857347529,
1.60348424348,
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_1070006579899813577005886
|
10700065798998135770058861303470724814575392923643484349718890437097718043930321894626243247514723718569180680417650333694768898301477046584046498018987082
| 2025-04-17T18:16:17
|
DS_gh9s2sopu064_0
| 1
|
VASP
|
DFT-PBE
| -12.86323
|
[
[
0,
0,
0
]
] |
[
[
0.07977541344729973,
0.021985501780949934,
0.04498514491738886
],
[
0.021985501780949934,
-0.03179606434064259,
0.013556332066054416
],
[
0.04498514491738886,
0.013556332066054416,
-0.059072654057754186
]
] | true
| null | null | null | null | null | 0
| 0
| null |
CO_7063023934256564542530532
|
7063023934256564542530532486769124318628004246357950155817297577029531603073010674175291771304777121628433509664080333311696738497947468062817296510497182
|
8465410012101641236302920430051321924122285125466747483960648168696625022471394303830721842584916719826586780192476460512461612838211759855065032649836648
|
[
[
3.35564589756,
0,
0
],
[
0.101799501761,
3.13313140034,
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"}
|
PO_4515922673614995037632890
|
4515922673614995037632890164989917564037890728640314270302464737153706192147082809783669990672407680793271125970255711721654907025479389679863766309628953
| 2025-04-16T17:33:31
|
DS_gh9s2sopu064_0
| 1
|
VASP
|
DFT-PBE
| -11.439772
|
[
[
0,
0,
0
]
] |
[
[
-0.18500377050960093,
-0.026910172630323765,
-0.0640929092189374
],
[
-0.026910172630323765,
0.0496623777722332,
-0.04834871271016309
],
[
-0.0640929092189374,
-0.04834871271016309,
0.13655968235947746
]
] | true
| null | null | null | null | null | 0
| 0
| null |
CO_5210301127135682469144963
|
521030112713568246914496338151252875367207055730747795559628214119286786327246149360378989716874501881355657759191406038072644892384974214586193907438506
|
11215153633277277831011050976494595974878046682508984457603300951628488435101563713443478233705324446745421595112758926536869842820738230052810034393724679
|
[
[
2.47610256643,
0.0163181061342,
0.202915383246
],
[
0.114535433735,
2.68952690667,
0.117008104727
],
[
0.101034502597,
0.15120735791,
2.80315133546
]
] |
[
[
0,
0,
0
]
] |
[
true,
true,
true
] |
W
|
W
|
A
|
[
"W"
] |
[
1
] |
[
74
] | 1
| 1
| 3
|
[
1,
1,
1
] |
[
"sc"
] | null |
data/MD/8697/MD_7832766191902810065318697.json
|
data/MD/9758/MD_6783397796329532213199758.json
| null |
{"configuration_type": "sc", "hash": "6783397796329532213199758194928353469298580890112742878454129564930947472718137965839988918508871048156634371095323278482602635024000990737089381091072240", "id": "MD_6783397796329532213199758"}
|
{"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_4953017642134826757731277
|
4953017642134826757731277300991645885568424615441414068944511797942988953275281384837659696515319795542847269706765408403623049085141228635822101742155968
| 2025-04-16T16:45:20
|
DS_gh9s2sopu064_0
| 1
|
VASP
|
DFT-PBE
| -12.864478
|
[
[
0,
0,
0
]
] |
[
[
-0.12964948949051053,
-0.0727340104689561,
0.02243125522087904
],
[
-0.0727340104689561,
-0.07063423503446231,
0.01591806830092505
],
[
0.02243125522087904,
0.01591806830092505,
-0.135147555318891
]
] | true
| null | null | null | null | null | 0
| 0
| null |
CO_6318172058227211213929646
|
6318172058227211213929646731901654547391853169452778821905662058440352142121604585966646641741031677662136099989038024113199806053874910111522969053941554
|
10660270036985698378073405312807781690835634491421887999616619579929120508316223433077562877291900986548219953478220037631262330347513095176314929379976057
|
[
[
3.09975114089,
0,
0
],
[
-0.208768847448,
3.19653025989,
0
],
[
1.4762661705,
1.61317451384,
1.55196711036
]
] |
[
[
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_4955776065352420168167248
|
4955776065352420168167248980385120258624372948365275336971582325868406420727928212918817567997813757495895251359152220613713167024023062449579900411729072
| 2025-04-16T21:21:56
|
DS_gh9s2sopu064_0
| 1
|
VASP
|
DFT-PBE
| -12.123724
|
[
[
0,
0,
0
]
] |
[
[
0.20836685167287433,
0.004562289722061578,
0.015103399578948313
],
[
0.004562289722061578,
0.20899661471336856,
0.017004943791026017
],
[
0.015103399578948313,
0.017004943791026017,
0.24788198866088293
]
] | true
| null | null | null | null | null | 0
| 0
| null |
CO_5104393189102966824620405
|
5104393189102966824620405513791608921530698624428697217933631941916914021159578726913204645907431017234963049946840087408591177513616592346753265790191404
|
7743398109426640219546650015978231654732160662456677840288762003582595050639447233103942101540754437060603820284082009707228355343264004955187920083069347
|
[
[
-0.22110499018,
2.10277295019,
1.94323433158
],
[
2.18770228471,
-0.0069452850053,
1.982394944
],
[
2.07040918209,
2.22086292884,
-0.165498159353
]
] |
[
[
0,
0,
0
]
] |
[
true,
true,
true
] |
W
|
W
|
A
|
[
"W"
] |
[
1
] |
[
74
] | 1
| 1
| 3
|
[
1,
1,
1
] |
[
"fcc"
] | null |
data/MD/8697/MD_7832766191902810065318697.json
|
data/MD/0092/MD_3899010675055765347650092.json
| null |
{"configuration_type": "fcc", "hash": "3899010675055765347650092215830810790223395615217613879834159826168331602026010327678082945956168388760152702770266025097212166153628481739615276175080854", "id": "MD_3899010675055765347650092"}
|
{"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_5000118315608496298162153
|
5000118315608496298162153550364969522010639572081602248512468625279801234373611691182560333573378424289873457056572429837583801639311442845502330925926793
| 2025-04-16T17:14:02
|
DS_gh9s2sopu064_0
| 1
|
VASP
|
DFT-PBE
| -12.480486
|
[
[
0,
0,
0
]
] |
[
[
0.061372675611256616,
-0.020370763994602855,
0.02296118140310267
],
[
-0.020370763994602855,
0.06261997653536541,
-0.03429306193005944
],
[
0.02296118140310267,
-0.03429306193005944,
0.09124851135782985
]
] | true
| null | null | null | null | null | 0
| 0
| null |
CO_2284049404090517599216590
|
2284049404090517599216590453038709635803520149243762218505671373182318332529489963720964981339540848392819826168071933323368391225494062583453410948627128
|
11179143783050939234299027047309636430031648487301062072514888492608069603978427516892396791599043554398859465362335311115526899454635915306894814216736700
|
[
[
0.206628695759,
2.10856394408,
1.95900574508
],
[
2.24930022012,
-0.209897114206,
2.14690992133
],
[
2.18701945661,
1.8352132824,
0.137129663922
]
] |
[
[
0,
0,
0
]
] |
[
true,
true,
true
] |
W
|
W
|
A
|
[
"W"
] |
[
1
] |
[
74
] | 1
| 1
| 3
|
[
1,
1,
1
] |
[
"fcc"
] | null |
data/MD/8697/MD_7832766191902810065318697.json
|
data/MD/0092/MD_3899010675055765347650092.json
| null |
{"configuration_type": "fcc", "hash": "3899010675055765347650092215830810790223395615217613879834159826168331602026010327678082945956168388760152702770266025097212166153628481739615276175080854", "id": "MD_3899010675055765347650092"}
|
{"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_5023830405255673511254375
|
5023830405255673511254375060104956790036016963799436665482468939219456724549677961907184710419531927827644779877272756106977508463586014294113842124330101
| 2025-04-16T18:26:59
|
DS_gh9s2sopu064_0
| 1
|
VASP
|
DFT-PBE
| -20.491699
|
[
[
-1.35911807,
0.96227759,
0.58822941
],
[
1.35911807,
-0.96227759,
-0.58822941
]
] |
[
[
0.03231515958214675,
0.007423185599881665,
0.006082942313268875
],
[
0.007423185599881665,
0.028586817392914594,
-0.025023620148693276
],
[
0.006082942313268875,
-0.025023620148693276,
0.03337931016207007
]
] | true
| null | null | null | null | null | 1.766124
| 1.766124
| null |
CO_9119410009603510864433948
|
9119410009603510864433948414517584263263487960640621981918031682704456820676731611678725531503696248396851490558468363385446531904717838163082920725564356
|
10299871193597020429186063812692564175420802541597685609891513323522622710451395062354564513766829659942226358311245947018944074940500599130908552301506935
|
[
[
0.232261379181,
2.99455453308,
2.86255949434
],
[
2.90884933574,
-0.144728716758,
3.05833575547
],
[
2.85964148882,
3.11733885388,
-0.10170622704
]
] |
[
[
0,
0,
0
],
[
1.50018805,
1.49179117,
1.45479726
]
] |
[
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_1070555816287974235217564
|
10705558162879742352175641305249751041473583448001337406873869039623142488184809419613749059100386505927237708964158916872816727110683937805577052085753573
| 2025-04-16T17:21:42
|
DS_gh9s2sopu064_0
| 1
|
VASP
|
DFT-PBE
| -24.680026
|
[
[
0.52213925,
-0.24750445,
-0.02880424
],
[
-0.52213925,
0.24750445,
0.02880424
]
] |
[
[
0.013636917369994584,
0.014543143332329542,
0.010799604684885005
],
[
0.014543143332329542,
0.035278746273043594,
0.019216161090060524
],
[
0.010799604684885005,
0.019216161090060524,
-0.13829106052575213
]
] | true
| null | null | null | null | null | 0.578548
| 0.578548
| null |
CO_4188529645861981495094368
|
4188529645861981495094368804693724456411483156677701657379732781450262850981363022283113574098493034293604286325513534008941140025184339108308484090333325
|
8703205533574733439864620525671462387849382981812026312419507931309420717058122283265446800417220635533461381021168018591924348487699371334718860718776611
|
[
[
2.97863663774,
-0.135866746879,
0.21212516123
],
[
-1.45632377625,
2.6431069113,
0.125330806032
],
[
0.0917648820435,
0.270950594212,
4.33163075878
]
] |
[
[
0,
0,
0
],
[
0.0678788,
1.85225766,
2.32007764
]
] |
[
true,
true,
true
] |
W2
|
W
|
A
|
[
"W"
] |
[
1
] |
[
74,
74
] | 2
| 1
| 3
|
[
1,
1,
1
] |
[
"hcp"
] | null |
data/MD/8697/MD_7832766191902810065318697.json
|
data/MD/7394/MD_1272092976825036059217394.json
| null |
{"configuration_type": "hcp", "hash": "12720929768250360592173946543586095978942962416457770876196459990893692494286751988226866135602707954940251038681639533155273079592914445511854059089618514", "id": "MD_1272092976825036059217394"}
|
{"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_1071055186869529390928610
|
10710551868695293909286102686317971211804340602219062545903083761022845818472159031916081891079407300313279172162808045305099194412698391978648085885320578
| 2025-04-16T19:57:19
|
DS_gh9s2sopu064_0
| 1
|
VASP
|
DFT-PBE
| -671.082787
|
[
[
-1.50261619,
26.19623172,
-8.9238281
],
[
-5.44384869,
-1.92533545,
7.37682091
],
[
1.69697324,
1.38470533,
-0.12639146
],
[
-0.05349171,
-0.30607273,
-0.41633871
],
[
0.59907602,
0.44378904,
0.34091636
],
[
0.18078492,
-1.60173993,
-0.26052817
],
[
0.98061899,
1.23131623,
0.4587421
],
[
0.04027607,
0.18528513,
-0.46658448
],
[
0.03348358,
-0.29189048,
0.28006635
],
[
0.63338376,
-0.20543112,
0.73705627
],
[
1.30983728,
0.66501095,
-0.28222262
],
[
-0.62421639,
-0.7879596,
-0.61368029
],
[
3.99629945,
-21.26652108,
1.76314144
],
[
-0.40504565,
0.06701819,
-0.85318189
],
[
1.47036016,
-0.577511,
0.27327196
],
[
-0.44510249,
0.28839579,
0.01432144
],
[
-0.07979265,
0.46471694,
0.23465549
],
[
1.4449366,
-0.82797698,
-1.36649322
],
[
-0.69358584,
1.73257363,
0.75913373
],
[
-0.3465305,
-0.21356203,
0.60879856
],
[
0.08902808,
0.59159759,
0.83835851
],
[
-0.60061093,
-0.65168536,
0.63738639
],
[
-0.52999008,
1.40058391,
-0.9108293
],
[
-0.34831396,
-2.02623714,
-0.54354479
],
[
0.11049323,
-0.55890949,
0.11998927
],
[
0.04436158,
-0.31372288,
-0.2445135
],
[
0.64467631,
0.29942337,
-0.73013608
],
[
-0.58927151,
-0.96867334,
0.84647469
],
[
-0.34230653,
0.96107392,
0.41957624
],
[
-0.12924472,
-1.18455467,
-1.88277144
],
[
-0.37006075,
0.20830493,
1.23820228
],
[
0.02103609,
-0.3802249,
0.18205806
],
[
0.11116049,
0.13334339,
0.36294972
],
[
-0.29506501,
-0.25197917,
0.45434499
],
[
-0.71289277,
-0.51025342,
-0.15870315
],
[
0.88583813,
-1.42407402,
-0.8750323
],
[
-0.68285996,
-0.0907322,
-0.21054679
],
[
0.64965248,
-0.23212815,
-0.6200737
],
[
-1.01864068,
-0.5151889,
0.29484308
],
[
0.06243965,
0.734433,
0.70710779
],
[
-0.48896656,
1.07751492,
1.39422348
],
[
0.0928325,
-0.20985325,
-0.65934791
],
[
-0.09716599,
0.71589953,
1.1643908
],
[
0.89559996,
-0.63984631,
-1.2423296
],
[
-0.74071202,
-0.4567084,
0.42843134
],
[
0.60035403,
-1.00459385,
0.18105271
],
[
-1.35349052,
0.51082407,
-0.63926594
],
[
0.89889464,
0.49804263,
-0.10420705
],
[
-0.09683949,
0.43584314,
0.29353705
],
[
0.79583952,
0.09272632,
0.58427384
],
[
-1.16469334,
-0.92693417,
-0.53850213
],
[
0.33583448,
-0.03189201,
0.15882771
],
[
0.5312837,
0.06353837,
-0.48389992
]
] |
[] | null | null | null | null | null | null | 27.715251
| 2.175915
| null |
CO_5361546730817482258382839
|
5361546730817482258382839220424496716135767567651300657543742867215259585544046263319716154790990754497506258869837563542906737876783296024985098038962947
|
9277984832766709786228892263376115586174039707284626726086704053136440732052633750807356225205196188283827637431162404158415232315745306998809046097744621
|
[
[
9.53337495826,
0,
0
],
[
0,
9.53337495826,
0
],
[
0,
0,
9.53337395685
]
] |
[
[
1.22551904,
0.2988976,
1.45723205
],
[
-0.01193683,
-0.00085311,
3.22859928
],
[
1.50682784,
1.52334397,
4.75800647
],
[
0.01477276,
-0.01407057,
6.4313222
],
[
1.57192044,
1.56053687,
7.94113111
],
[
-0.00102732,
3.20067382,
0.01387717
],
[
1.52102778,
4.66691116,
1.59283924
],
[
-0.00414416,
3.13668376,
3.18408824
],
[
1.58447158,
4.78345334,
4.75014441
],
[
-0.03964388,
3.1786101,
6.30928787
],
[
1.53734306,
4.72135185,
7.96788644
],
[
0.00070058,
6.37700812,
0.01010988
],
[
1.54817857,
7.94408503,
1.52522482
],
[
-0.01347786,
6.32736543,
3.23171658
],
[
1.52984752,
7.95778196,
4.77000128
],
[
0.02920201,
6.34174337,
6.38997891
],
[
1.6168414,
7.92342425,
7.95485469
],
[
3.23031763,
0.05848488,
-0.02481022
],
[
4.80118086,
1.53185493,
1.56320903
],
[
3.24960938,
-0.01796728,
3.14756463
],
[
4.74950294,
1.57640428,
4.71547578
],
[
3.22139715,
0.04614742,
6.31303918
],
[
4.82652077,
1.54215515,
7.9666023
],
[
3.18790534,
3.2904357,
0.03047619
],
[
4.73043796,
4.79082672,
1.60468543
],
[
3.13207968,
3.1753978,
3.17155642
],
[
4.71039005,
4.77706273,
4.7994272
],
[
3.17040907,
3.21914828,
6.31058909
],
[
4.77560167,
4.71984556,
7.93609641
],
[
3.20716163,
6.41980825,
0.06559036
],
[
4.8136449,
7.93209235,
1.51625629
],
[
3.1607368,
6.39022434,
3.17940117
],
[
4.77219646,
7.9298886,
4.72852906
],
[
3.17791696,
6.3933481,
6.35026151
],
[
4.8236027,
7.96952115,
7.93673301
],
[
6.38066272,
0.06945662,
0.04280504
],
[
8.01286089,
1.59503608,
1.60909514
],
[
6.3632282,
0.00844571,
3.20640155
],
[
7.95333452,
1.66255091,
4.76114311
],
[
6.3780463,
-0.03577548,
6.31160467
],
[
8.00505901,
1.51123595,
7.87455861
],
[
6.36316858,
3.16624135,
0.04157171
],
[
7.93029056,
4.71916027,
1.54302532
],
[
6.28735614,
3.22864969,
3.2457582
],
[
7.96860479,
4.82801711,
4.74480864
],
[
6.31798918,
3.22008938,
6.34912732
],
[
8.01292001,
4.72341476,
7.97786249
],
[
6.32253666,
6.31163467,
-0.01447729
],
[
7.97861023,
7.9299877,
1.55540657
],
[
6.32197365,
6.36024695,
3.1266566
],
[
7.99910444,
7.99097385,
4.81722383
],
[
6.35507723,
6.35914571,
6.35192258
],
[
7.93056425,
7.93140718,
8.01680208
]
] |
[
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
] |
[
"short_range"
] | null |
data/MD/8697/MD_7832766191902810065318697.json
|
data/MD/6382/MD_9956398272747366291036382.json
| null |
{"configuration_type": "short_range", "hash": "9956398272747366291036382529489773117879642403164890897439469205727833973170292869991352542794372960827825552402826165940873664702824133024267774123712372", "id": "MD_9956398272747366291036382"}
|
{"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_1071432219666377043736310
|
10714322196663770437363103842599773342561760759254105029747542054561828851159130446032828745117683554420201477158244044699375847693957345016698650106909650
| 2025-04-16T18:30:32
|
DS_gh9s2sopu064_0
| 1
|
VASP
|
DFT-PBE
| -12.837735
|
[
[
0,
0,
0
]
] |
[
[
0.14236049087812064,
-0.036926295398420725,
0.041476190794034196
],
[
-0.036926295398420725,
0.07021977991052633,
-0.0022283308304788135
],
[
0.041476190794034196,
-0.0022283308304788135,
0.0639609787705959
]
] | true
| null | null | null | null | null | 0
| 0
| null |
CO_9903676488252314858051205
|
9903676488252314858051205378591086084764870336869059593775931709562218113416710580244066521769100995657478019898202629874234183574608455428151995910174920
|
9409216621817766862865284660304088959782036026014922012740500315805080534831348116798828391849813197020016265181147190902335598687485948301684052988756438
|
[
[
3.3567090696,
0,
0
],
[
-0.18294908944,
3.20479260288,
0
],
[
1.68936177076,
1.57220102673,
1.59609746748
]
] |
[
[
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_5003382559381867854397938
|
5003382559381867854397938829889398663391543441423654844976694421516606665688456546200790565696409948250459140477123090075043185133254980298437738635353647
| 2025-04-16T20:45:40
|
DS_gh9s2sopu064_0
| 1
|
VASP
|
DFT-PBE
| -679.138997
|
[
[
1.77215685,
1.20968721,
-1.1945587
],
[
-0.82864676,
0.87892009,
0.38550445
],
[
1.67355576,
0.0227751,
0.28584354
],
[
0.70369269,
0.8661291,
-0.83998262
],
[
-1.09055252,
-1.15254239,
0.84989815
],
[
1.61956489,
0.58414667,
-0.93940213
],
[
0.4983901,
-1.19836436,
0.5361973
],
[
-1.31461117,
0.71795089,
0.05511106
],
[
0.91719519,
-0.3329391,
-1.09725545
],
[
-0.63191793,
-0.33054555,
0.54369479
],
[
0.41711612,
-0.16387081,
0.93028384
],
[
-0.64424051,
-0.36950842,
-1.93854617
],
[
1.98022405,
-0.22457896,
-1.09872699
],
[
0.00040029,
-0.63439504,
-1.38371539
],
[
0.73442433,
-0.19206266,
1.74382566
],
[
-3.47931427,
0.37987551,
-0.119372
],
[
0.71475457,
0.02747501,
0.00820525
],
[
-0.1358307,
0.53735276,
-0.1285835
],
[
1.64054526,
0.14517403,
-0.85582492
],
[
-2.51366431,
0.38063491,
-1.17789467
],
[
1.23190124,
1.05827056,
-0.15033999
],
[
-1.06728527,
-0.1012599,
1.13658057
],
[
0.05379647,
-1.2472565,
0.26522217
],
[
-0.84625405,
-1.79945107,
1.38145027
],
[
0.98809398,
-0.51325155,
1.34449892
],
[
-1.71598048,
-1.18974082,
-1.22090716
],
[
1.71059363,
0.68326598,
1.51206984
],
[
0.2096346,
0.24067471,
0.89474415
],
[
0.24563942,
-0.2527619,
-0.8589048
],
[
-2.17014418,
1.79022572,
0.43708087
],
[
0.16403264,
-1.38173853,
-0.64070846
],
[
-0.37617967,
0.80517907,
-0.52799892
],
[
1.75390176,
-1.69378441,
2.05437714
],
[
0.11542102,
1.41025124,
-0.376211
],
[
0.91606259,
-0.10688903,
0.6223848
],
[
0.23614498,
0.00788182,
-1.48141621
],
[
-0.42638158,
0.55595213,
1.56112633
],
[
-1.77763489,
-0.72254799,
-2.14617806
],
[
1.18689117,
2.00818853,
2.14841406
],
[
-0.63339986,
-1.19268438,
0.55226205
],
[
-0.34950976,
-0.03894009,
-0.82309105
],
[
-0.28965576,
-1.52807699,
-0.62318233
],
[
-0.42851477,
0.01082909,
0.17698809
],
[
-1.19731692,
0.95225318,
-0.01593351
],
[
-0.37995202,
-0.30794701,
0.40135936
],
[
0.25221674,
0.46936614,
-0.4415779
],
[
0.15118444,
0.23816721,
-0.0942349
],
[
0.79579084,
0.1476854,
0.14993451
],
[
-0.2139545,
0.63578755,
-0.67525785
],
[
-0.14417308,
-0.44925897,
-1.47846609
],
[
-0.14659232,
0.65695943,
1.66172705
],
[
0.43783982,
0.70035463,
0.08837445
],
[
-0.31945817,
-0.99701724,
0.6011121
]
] |
[] | null | null | null | null | null | null | 3.502026
| 1.597358
| null |
CO_8892692121191100436224757
|
8892692121191100436224757000395653111916107276751524454975585277839797383696609856809145848707402318648801079976323625817886390328801937392203487071044436
|
9566571523183891092685313951539668334060999126419093151125824470610999356320986725533646146301687907003935707950923461885846878876569737023167204845765104
|
[
[
9.5333747056,
1.33054787026e-7,
5.7617177516e-8
],
[
1.33054787541e-7,
9.53337451035,
-2.34862443313e-7
],
[
5.76171779017e-8,
-2.34862444047e-7,
9.53337444411
]
] |
[
[
1.45304696,
1.46696924,
1.61297234
],
[
0.02239462,
-0.08807581,
3.15018723
],
[
1.47269324,
1.55750449,
4.73978157
],
[
-0.03734484,
-0.05825336,
6.44407189
],
[
1.67071666,
1.67202147,
7.89164376
],
[
-0.06907436,
3.13421803,
0.04078982
],
[
1.57582178,
4.83278184,
1.55942232
],
[
0.09311211,
3.11255592,
3.15105168
],
[
1.54992025,
4.7524855,
4.80662278
],
[
0.00664315,
3.1636158,
6.33567774
],
[
1.57863284,
4.78348504,
7.91399114
],
[
0.0240086,
6.4151013,
0.1201039
],
[
1.47246045,
7.9642303,
1.6351817
],
[
-0.00260035,
6.34298959,
3.28117562
],
[
1.57170555,
7.94266881,
4.69317183
],
[
0.19796604,
6.34784917,
6.40817469
],
[
1.54438676,
7.99092836,
7.99694301
],
[
3.13928909,
-0.004834,
0.0033098
],
[
4.6542196,
1.63049429,
1.6279215
],
[
3.2745825,
0.00499415,
3.20927666
],
[
4.71428784,
1.55330007,
4.77277312
],
[
3.19930681,
0.00588169,
6.28997956
],
[
4.78742205,
1.69949753,
7.94288472
],
[
3.1940653,
3.29071622,
-0.08986852
],
[
4.74239247,
4.82997681,
1.51919561
],
[
3.24269491,
3.22715573,
3.18927519
],
[
4.70510438,
4.71237163,
4.67687983
],
[
3.16021762,
3.1512672,
6.27204225
],
[
4.78682772,
4.80506054,
7.93507885
],
[
3.2867266,
6.32211322,
-0.03638132
],
[
4.7470267,
8.03813121,
1.62612305
],
[
3.173979,
6.32448243,
3.18021798
],
[
4.68331846,
8.00944265,
4.67913891
],
[
3.19715751,
6.27922942,
6.35547119
],
[
4.70913135,
7.99108455,
7.8719558
],
[
6.31940576,
0.02567634,
0.0953524
],
[
7.97927118,
1.49722814,
1.46650244
],
[
6.46012841,
-0.0013479,
3.27000634
],
[
7.91289042,
1.4616354,
4.65833979
],
[
6.38281817,
0.06902312,
6.35958258
],
[
7.98527817,
1.58168227,
8.02008421
],
[
6.36957815,
3.29283412,
0.05101984
],
[
7.97315681,
4.76041255,
1.61568435
],
[
6.46107951,
3.09495308,
3.14987447
],
[
7.96866804,
4.72543029,
4.76426397
],
[
6.36566768,
3.14995195,
6.37530787
],
[
7.95176337,
4.78723314,
7.95694152
],
[
6.33605986,
6.41343338,
-0.00522525
],
[
7.92880947,
7.8819042,
1.6439451
],
[
6.34810475,
6.35585286,
3.25535696
],
[
7.94541185,
7.85730062,
4.74212664
],
[
6.34859237,
6.32321613,
6.33996001
],
[
7.94201587,
8.02106746,
7.93556461
]
] |
[
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_5009179959422909717324363
|
5009179959422909717324363399529227096941692283281364642060121663868196079771962250117149778473545368056310860113018053848100849287409555044707964819891433
| 2025-04-16T18:08:49
|
DS_gh9s2sopu064_0
| 1
|
VASP
|
DFT-PBE
| -25.842212
|
[
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-0.06820108750891506,
-0.008388190425159222,
0.030656630019636536
],
[
-0.008388190425159222,
-0.03741747431706324,
-0.012009774765263303
],
[
0.030656630019636536,
-0.012009774765263303,
-0.1003504375002513
]
] | true
| null | null | null | null | null | 0
| 0
| null |
CO_5808791724659581891957120
|
5808791724659581891957120528782894645466035688073969815306210884444732600277453991086148252311920437160130759069867466399269015763017570963924133537237609
|
11232329424650635306560370056194688832529642937643146617795811896623907575663226303814234207111966588867196351254958542936906859827053819482645898241580481
|
[
[
3.14695823245,
0.106934044655,
0.0745810040331
],
[
-0.136192897439,
3.19749566511,
-0.0934897400952
],
[
0.0214025468606,
0.0511764337805,
3.1038404845
]
] |
[
[
0,
0,
0
],
[
1.51608394,
1.67780307,
1.54246587
]
] |
[
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_5020998692214979270853052
|
5020998692214979270853052936011682509880676515258141556743825871608294411282683953449420572772534805535865080960956602341756781765508944936596306078354133
| 2025-04-17T18:26:41
|
DS_gh9s2sopu064_0
| 1
|
VASP
|
DFT-PBE
| -149.302562
|
[
[
-0.58817154,
-0.73596554,
-0.56344817
],
[
0.09701558,
0.49430289,
0.50135113
],
[
0.78070339,
-0.64689923,
-0.45104454
],
[
-1.01167266,
1.10691021,
0.53073781
],
[
0.01350699,
-0.22000825,
-0.05340033
],
[
0.04424671,
-0.20692773,
0.40040638
],
[
-0.42160123,
0.06937941,
0.62811811
],
[
0.57384126,
-0.14822875,
-0.37481444
],
[
0.25963723,
0.25370528,
-0.22942027
],
[
0.34046327,
-0.18019203,
0.04355403
],
[
0.06104075,
-0.50798487,
0.33302726
],
[
-0.14900974,
0.7219086,
-0.76506696
]
] |
[] | null | null | null | null | null | null | 1.590728
| 0.76162
| null |
CO_1408830648138480599664047
|
1408830648138480599664047361644679603545601998614878915041812413231832854735363033882650520069237596586812708907196577713353233657044883593848831440199692
|
1097187533261155815347035165562902380293980040823374863087868724690467990278687625295460872226065386241758194310542597675964041356933489425341971423196221
|
[
[
23.5269376698,
0,
0
],
[
0,
4.50426548437,
0
],
[
0,
0,
3.18499724956
]
] |
[
[
0.14360796,
0.01285223,
0.0833047
],
[
2.28031359,
2.23282109,
-0.02213265
],
[
2.24395497,
0.01094318,
1.64374004
],
[
0.1851063,
2.15601276,
1.56733297
],
[
4.50444858,
0.0291934,
0.01345884
],
[
6.72967714,
2.26005211,
-0.04204995
],
[
6.75575145,
-0.00511511,
1.52525978
],
[
4.48050861,
2.28132051,
1.61003474
],
[
8.97489571,
-0.02757756,
0.01122271
],
[
11.12698783,
2.29247488,
-0.01806376
],
[
11.15244495,
0.06163935,
1.5380349
],
[
8.98629518,
2.2081796,
1.64484842
]
] |
[
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_110"
] | null |
data/MD/8697/MD_7832766191902810065318697.json
|
data/MD/0195/MD_4327331881673786914480195.json
| null |
{"configuration_type": "surface_110", "hash": "4327331881673786914480195556673273940349422581942307084997438279347333972785662489397082441091555715998049713379715596742558668780748913188513100581485315", "id": "MD_4327331881673786914480195"}
|
{"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_5021838966466530595998871
|
5021838966466530595998871658346833345586459212704796819367262032766883015939344517618411137491491282337143763810840807209177698449024661280407973087872479
| 2025-04-16T18:30:27
|
DS_gh9s2sopu064_0
| 1
|
VASP
|
DFT-PBE
| -12.849637
|
[
[
0,
0,
0
]
] |
[
[
-0.04961614410555954,
0.08496862746780792,
0.016208667167493383
],
[
0.08496862746780792,
0.0403814573563321,
0.011902976714605652
],
[
0.016208667167493383,
0.011902976714605652,
-0.042385959898877036
]
] | true
| null | null | null | null | null | 0
| 0
| null |
CO_7767942672326281352586016
|
7767942672326281352586016338193840108487172350002300463677869686018027799369812545233897054060900471546287974646008863806317101920048036735728549531124280
|
1630493881993084708031977210869881930871910681690626613512499710080582851183688223169850821166887851769786281741107453994315249793837235559741804176246041
|
[
[
3.10530033076,
0,
0
],
[
0.305513928351,
3.30779865925,
0
],
[
1.75021647595,
1.68969722469,
1.57071186284
]
] |
[
[
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_5019630578366202987679544
|
5019630578366202987679544698237903488440151702414042466374117520706388564443915769680963103371045670791492605712407991916948542442080568882172307296210703
| 2025-04-16T15:44:08
|
DS_gh9s2sopu064_0
| 1
|
VASP
|
DFT-PBE
| -25.670013
|
[
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-0.10464201440940239,
0.04486050516964812,
-0.006988730202787011
],
[
0.04486050516964812,
0.0258661464360241,
0.05711650670849943
],
[
-0.006988730202787011,
0.05711650670849943,
-0.11624701804538125
]
] | true
| null | null | null | null | null | 0
| 0
| null |
CO_1859599342411231815905958
|
1859599342411231815905958902545027189977158271515421518819399469472840373269347308001732519469960039604670582372948443371501492264113005919724678643656314
|
9430936758416186711550571029839468786827220338560122881847438084437703614618755586758371841849491638839939202358809716852950977133572789780352650656507798
|
[
[
3.08510164187,
0.0509603013938,
0.0368873697688
],
[
0.0985291654348,
3.33383681672,
0.141586710239
],
[
-0.0304255999018,
0.0519902153668,
3.06544321112
]
] |
[
[
0,
0,
0
],
[
1.5766026,
1.71839367,
1.62195865
]
] |
[
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_5004806816806536995325038
|
5004806816806536995325038506615181932426060055875492882106777924214811517807708174536828022431632269031033420146231746071072152114617988605454151133271017
| 2025-04-16T21:21:56
|
DS_gh9s2sopu064_0
| 1
|
VASP
|
DFT-PBE
| -681.612642
|
[
[
0.22664225,
0.38238447,
0.25879916
],
[
-0.5415851,
-0.0388489,
-0.18610003
],
[
-0.40071257,
-0.38757974,
0.2194607
],
[
0.19020914,
1.04338386,
-0.51653466
],
[
-0.00382722,
-0.51626521,
-0.61251963
],
[
0.64994112,
0.33681175,
0.7008958
],
[
0.45195056,
0.5694946,
-0.6130544
],
[
0.0230171,
-0.73504307,
0.17482487
],
[
0.13976824,
1.16515268,
0.16198585
],
[
0.09340508,
-0.33057675,
-0.00662305
],
[
0.21060851,
-0.09133354,
0.02628091
],
[
-0.38098727,
-0.94211286,
-1.33987049
],
[
0.92236305,
1.7780986,
-0.19497964
],
[
0.33437226,
0.42518858,
-0.68067622
],
[
1.73601591,
-0.34815891,
1.3062656
],
[
-0.64916095,
0.54992967,
0.11287357
],
[
0.00276179,
0.2252924,
0.96262857
],
[
0.37470239,
-0.22273244,
-0.42934879
],
[
-0.51060194,
-0.1256241,
0.12721665
],
[
-0.59980231,
0.29210688,
-0.87191466
],
[
0.11575291,
-0.27145014,
-0.02475596
],
[
-1.01378558,
-0.44088107,
-0.03913841
],
[
0.69578804,
0.37060181,
-0.22386988
],
[
-0.67203569,
-1.67058715,
0.0620917
],
[
-0.37061634,
1.22494001,
0.40065308
],
[
-1.1215069,
-0.50344966,
-0.34824585
],
[
-0.36426642,
-0.94623441,
0.20990583
],
[
-0.96293385,
-0.37559816,
0.30196706
],
[
-0.30538,
0.45492813,
-0.68923111
],
[
0.27916707,
-0.71255259,
0.2981505
],
[
-0.09770162,
0.45108647,
0.55745231
],
[
-0.56271907,
-0.04717968,
-0.68677892
],
[
0.15874313,
-0.00843129,
-0.13862545
],
[
-0.40343382,
0.15841894,
0.142246
],
[
0.65983268,
0.54891292,
0.4897304
],
[
-1.05642433,
0.63956519,
0.23356437
],
[
-0.37162261,
0.15018595,
0.25009235
],
[
-0.38360579,
0.42718548,
-0.03896923
],
[
-0.16596103,
-1.14416162,
0.50292252
],
[
0.15339386,
0.48061895,
0.69367664
],
[
-0.82057518,
-0.97624857,
-0.53514489
],
[
1.22900555,
-0.51907915,
0.01280058
],
[
-0.35006032,
0.21089885,
0.12070332
],
[
0.79885643,
-1.14611176,
-1.2298902
],
[
-0.49934339,
0.97244431,
0.46609565
],
[
1.23054938,
0.26767361,
0.72809665
],
[
-0.57579079,
0.32547054,
-0.24717202
],
[
0.34080175,
-0.14510212,
0.58565186
],
[
0.54472718,
-0.75979218,
0.12561505
],
[
0.59644909,
0.91581597,
-1.32393267
],
[
0.00761133,
-0.90522936,
0.27537492
],
[
0.18027093,
0.9676661,
0.95269717
],
[
0.83773338,
-1.02389229,
-0.48334343
]
] |
[] | null | null | null | null | null | null | 2.200294
| 0.992235
| null |
CO_5716847575692287753381235
|
5716847575692287753381235427064717994870440263611193212702456034493820278278094329124315411846520658625868432311369744017879379709046823465306855943979530
|
11371834346056514869118788788220640459673687655934324990781707387192531468618884394829046003919307320655502412708793268400984875766547333974302788832342403
|
[
[
9.53337495826,
0,
0
],
[
0,
9.53337495826,
0
],
[
0,
0,
9.53337395685
]
] |
[
[
1.58303246,
1.54178722,
1.56124904
],
[
0.02893907,
0.0246982,
3.15784879
],
[
1.6406336,
1.60409958,
4.75830376
],
[
-0.00692014,
-0.03171924,
6.40684802
],
[
1.58693424,
1.6157927,
8.01069326
],
[
-0.02819012,
3.16022124,
-0.0266574
],
[
1.57287463,
4.72873167,
1.63776502
],
[
0.01570795,
3.19070332,
3.14183471
],
[
1.60469641,
4.68838789,
4.76710118
],
[
0.0185926,
3.16875889,
6.36185208
],
[
1.58242755,
4.79072806,
7.95291842
],
[
-0.01790084,
6.43866974,
0.07818941
],
[
1.50982674,
7.83989156,
1.61388801
],
[
-0.0501629,
6.31763255,
3.22873237
],
[
1.47927809,
7.95449666,
4.69307737
],
[
0.02969247,
6.31149135,
6.35784677
],
[
1.55344575,
7.9532579,
7.88133519
],
[
3.12277168,
0.00995875,
0.04122876
],
[
4.80755342,
1.57407033,
1.58385132
],
[
3.21837124,
-0.02418147,
3.21689212
],
[
4.78138033,
1.59572871,
4.76480957
],
[
3.21305849,
0.03061307,
6.36594396
],
[
4.72681588,
1.54889685,
7.9692485
],
[
3.19004116,
3.2885483,
0.01062985
],
[
4.78977163,
4.7250101,
1.57137172
],
[
3.25372906,
3.18660578,
3.18208503
],
[
4.78729876,
4.81658944,
4.77147288
],
[
3.22928846,
3.19947145,
6.35962071
],
[
4.78336247,
4.75338592,
7.96912588
],
[
3.12996281,
6.41743145,
-0.01511412
],
[
4.76297767,
7.89958341,
1.55337252
],
[
3.19111487,
6.3488353,
3.20987765
],
[
4.74962458,
7.94917807,
4.76769861
],
[
3.17954905,
6.35478876,
6.33562763
],
[
4.71587897,
7.90457733,
7.89570346
],
[
6.42740413,
-0.01564982,
-0.02848364
],
[
7.98909989,
1.57243697,
1.54707503
],
[
6.3908017,
-0.01104886,
3.15759622
],
[
7.96802715,
1.65579926,
4.73520503
],
[
6.35593328,
-0.02218467,
6.31409039
],
[
7.99704444,
1.64566552,
7.97462487
],
[
6.29840362,
3.19291508,
0.00011314
],
[
7.94469133,
4.7632372,
1.57924539
],
[
6.33623075,
3.22288025,
3.22844894
],
[
7.9807268,
4.70638234,
4.75999527
],
[
6.30300422,
3.14099222,
6.3453523
],
[
7.97652634,
4.77120171,
7.94981018
],
[
6.33506133,
6.37149917,
-0.04620257
],
[
7.91384724,
8.00274985,
1.57864278
],
[
6.334661,
6.31351812,
3.23267329
],
[
7.93008772,
7.99436227,
4.75471024
],
[
6.37766183,
6.29501118,
6.31330143
],
[
7.9062656,
8.02444286,
7.96846016
]
] |
[
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_1026544153888690597708930
|
10265441538886905977089301155691676673388589337700927423373786075361473599118488967597779454433962990559468230003248927015516908071978502358155802003932143
| 2025-04-16T16:09:45
|
DS_gh9s2sopu064_0
| 1
|
VASP
|
DFT-PBE
| -12.928437
|
[
[
0,
0,
0
]
] |
[
[
-0.06823239403864861,
-0.006995161310203482,
-0.023205651797251613
],
[
-0.006995161310203482,
-0.03805153030469455,
0.02166244149325044
],
[
-0.023205651797251613,
0.02166244149325044,
0.011606460266974048
]
] | true
| null | null | null | null | null | 0
| 0
| null |
CO_1263041202389718140594696
|
12630412023897181405946967170059447563491229246841535184343847363851527354775014801123860346606038111613838171447626685778986575344809891137806072348674140
|
8487689705916294649152487492223312878243368180411819531107885015197157738873952409950202524079408233872958114789537211111335998039191432618181039190294613
|
[
[
3.11176924,
0,
0
],
[
-0.0275813768133,
3.15781504325,
0
],
[
1.50197932791,
1.61601201264,
1.62049583736
]
] |
[
[
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_5006541137881776182076814
|
5006541137881776182076814218997151849707797448807240529545448875925100074090590341761530081327793911322778458453146849454761445638628967284789687906544664
| 2025-04-16T21:51:00
|
DS_gh9s2sopu064_0
| 1
|
VASP
|
DFT-PBE
| -12.811051
|
[
[
0,
0,
0
]
] |
[
[
0.11928444333083531,
-0.013800113029292497,
-0.009840758487694973
],
[
-0.013800113029292497,
0.16437845027203338,
-0.01219843764804347
],
[
-0.009840758487694973,
-0.01219843764804347,
-0.0012967790460934434
]
] | true
| null | null | null | null | null | 0
| 0
| null |
CO_2737627345631383034906490
|
2737627345631383034906490841791080814424805049668637558600420017425728317323418715163222576996234905807425745918673391160999294489330379375639843450555473
|
2477827430469761093975832433534551513827635091176815544478965342247582605182459648580597648069661208696360697052260273580826941179464322425771388826093566
|
[
[
3.28825637002,
0,
0
],
[
-0.0589212736424,
3.40800799443,
0
],
[
1.58699998461,
1.6674986026,
1.53358153533
]
] |
[
[
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_5024393234047835301146669
|
5024393234047835301146669611496654638723889693398828958881606608817106542514002187497515751145061753739965777514584854485361125898448445409321452416066447
| 2025-04-16T15:45:10
|
DS_gh9s2sopu064_0
| 1
|
VASP
|
DFT-PBE
| -1,557.212567
|
[
[
-0.036811,
0.01133,
-0.035362
],
[
-0.033389,
0.014699,
-0.092811
],
[
0.384328,
-0.117349,
-0.188867
],
[
0.007431,
-0.060054,
-0.02259
],
[
0.025683,
-0.021489,
-0.146359
],
[
-0.159781,
-0.05234,
-0.11564
],
[
-0.295442,
0.117403,
0.177759
],
[
-0.073771,
-0.04984,
0.008387
],
[
0.007186,
-0.073656,
0.062171
],
[
-0.036601,
-0.026983,
-0.022887
],
[
0.002931,
0.042594,
-0.008861
],
[
0.032915,
0.019371,
0.059591
],
[
0.013788,
0.041029,
0.059941
],
[
-0.107215,
0.046793,
-0.005118
],
[
-0.001649,
-0.003967,
-0.026796
],
[
-0.011711,
-0.012612,
-0.027407
],
[
-0.018932,
0.066674,
0.028032
],
[
0.090952,
0.073938,
0.0637
],
[
-0.014203,
0.051157,
-0.033972
],
[
-0.075522,
-0.097222,
-0.04639
],
[
0.071195,
0.002756,
0.063301
],
[
0.02904,
0.011984,
-0.032597
],
[
-0.130141,
0.094473,
-0.049336
],
[
0.036001,
0.042674,
-0.15101
],
[
-0.046483,
-0.048515,
-0.026053
],
[
-0.033317,
-0.076569,
0.068109
],
[
0.026892,
-0.106271,
-0.009785
],
[
-0.03746,
-0.015352,
-0.008346
],
[
0.040005,
-0.113759,
0.056548
],
[
-0.044722,
0.021853,
0.089043
],
[
0.035981,
0.041854,
0.015822
],
[
-0.035451,
-0.135056,
0.083394
],
[
-0.088094,
0.027476,
-0.00115
],
[
0.034006,
-0.03953,
0.01636
],
[
0.069428,
-0.095556,
0.161335
],
[
0.026133,
-0.034262,
0.026008
],
[
-0.030296,
-0.058011,
0.059868
],
[
-0.006957,
-0.076478,
-0.063878
],
[
-0.019352,
0.073734,
0.000204
],
[
0.001415,
-0.052907,
-0.027054
],
[
0.027603,
-0.046025,
0.024816
],
[
-0.016992,
0.068665,
-0.027339
],
[
-0.017198,
0.057276,
-0.019442
],
[
0.068703,
-0.012866,
-0.035793
],
[
-0.005451,
-0.014163,
0.101789
],
[
0.037343,
0.061427,
0.07138
],
[
0.01064,
0.004276,
-0.005282
],
[
0.054479,
-0.069403,
0.029872
],
[
0.025973,
-0.015718,
-0.02018
],
[
-0.01198,
0.027712,
-0.046993
],
[
-0.044216,
-0.081314,
-0.02656
],
[
0.074963,
0.078514,
0.018357
],
[
-0.007756,
-0.029164,
-0.021078
],
[
0.036893,
0.033025,
-0.062448
],
[
0.041379,
0.083266,
-0.034243
],
[
0.044395,
0.092962,
0.027794
],
[
-0.013168,
0.034258,
-0.063003
],
[
-0.062473,
-0.018085,
-0.049714
],
[
-0.173877,
0.193865,
0.173792
],
[
0.063943,
0.002715,
0.05458
],
[
-0.1021,
0.028864,
-0.175906
],
[
0.242199,
-0.175723,
-0.120427
],
[
0.008399,
0.058872,
0.03865
],
[
-0.041784,
0.03381,
0.056128
],
[
0.068484,
-0.006085,
-0.125757
],
[
0.002063,
-0.058516,
-0.068108
],
[
-0.063887,
0.035213,
-0.011071
],
[
0.068136,
0.117831,
-0.072521
],
[
-0.033169,
-0.055574,
0.070773
],
[
0.110735,
0.072414,
-0.001514
],
[
-0.075873,
0.098484,
-0.108474
],
[
0.150737,
0.114476,
0.050749
],
[
-0.101502,
-0.059485,
0.02365
],
[
0.006148,
-0.075679,
0.045979
],
[
-0.186469,
0.228517,
0.126983
],
[
-0.036302,
0.063884,
0.012207
],
[
-0.003227,
-0.090993,
0.033997
],
[
-0.047567,
0.011361,
-0.023417
],
[
0.001517,
-0.100609,
0.044222
],
[
-0.060813,
0.051908,
0.106291
],
[
0.089275,
0.067536,
-0.03747
],
[
-0.004321,
0.019602,
-0.097
],
[
-0.024641,
0.034821,
-0.077652
],
[
0.05746,
-0.058619,
0.006803
],
[
0.010208,
-0.027347,
-0.056206
],
[
0.022325,
-0.038219,
-0.066
],
[
0.000302,
-0.038232,
0.011008
],
[
-0.07002,
-0.023604,
-0.001945
],
[
-0.037221,
0.01168,
-0.129962
],
[
-0.013223,
0.019098,
0.080803
],
[
0.002923,
-0.111343,
0.160747
],
[
0.07381,
-0.044282,
-0.021512
],
[
-0.060013,
0.111815,
-0.055194
],
[
-0.014798,
-0.08797,
0.019118
],
[
-0.021312,
-0.012829,
0.092484
],
[
-0.062354,
-0.060106,
0.007632
],
[
0.004985,
-0.030822,
-0.076838
],
[
0.09171,
0.075964,
0.138232
],
[
0.004209,
0.00347,
0.085361
],
[
-0.084899,
-0.000223,
-0.024195
],
[
0.027504,
-0.007163,
0.072642
],
[
0.147854,
-0.066504,
0.005828
],
[
-0.027032,
0.008563,
-0.009258
],
[
-0.025329,
0.067696,
0.065234
],
[
0.010433,
-0.012433,
-0.02618
],
[
-0.050109,
0.002979,
-0.004278
],
[
0.023195,
0.084316,
0.005814
],
[
-0.01301,
0.051999,
-0.026993
],
[
-0.020263,
0.016564,
-0.025426
],
[
0.063925,
-0.116407,
-0.110759
],
[
-0.016892,
0.014466,
0.069003
],
[
-0.047544,
0.030617,
0.063948
],
[
-0.113921,
0.085848,
-0.085117
],
[
0.235646,
-0.079174,
-0.127376
],
[
-0.031511,
-0.10936,
0.036618
],
[
0.018613,
-0.065003,
0.122035
],
[
-0.080296,
-0.016792,
0.022501
],
[
0.128961,
0.029385,
0.076132
],
[
0.054682,
0.025569,
-0.096431
],
[
-0.001605,
0.007962,
0.057996
],
[
0.115359,
0.058269,
0.005812
]
] |
[] | null | null | null | null | null | null | 0.444015
| 0.107884
| null |
CO_1134748834308783744502081
|
11347488343087837445020813349240847750518431732640783660902345050875439220796952102054174511624024203665987692885641801646307648123452510703700433530955586
|
9371804561861227336248351183121112893578186676324659520806063159349919443380367902476953417973589751739049392982998929131183547974577796412748722690137274
|
[
[
9.608094469,
-0.003515825,
-0.003184864
],
[
-0.004729291,
12.797280939,
0.038313281
],
[
-0.005344819,
0.047819873,
16.004677241
]
] |
[
[
4.77419,
1.57401,
1.576
],
[
1.58771,
4.89557,
1.59823
],
[
1.62003,
0.78665,
0.77694
],
[
3.17066,
0.00953,
3.15879
],
[
3.1638,
3.15616,
0.00533
],
[
3.48883,
3.3707,
3.3838
],
[
1.51384,
2.37755,
2.37234
],
[
3.19467,
3.21956,
6.41779
],
[
1.576,
4.83493,
4.81667
],
[
1.58979,
1.5999,
4.90084
],
[
1.57672,
1.60249,
7.99487
],
[
1.56934,
1.59561,
11.15015
],
[
1.57162,
4.80778,
7.99202
],
[
-0.02314,
3.20081,
9.58536
],
[
1.57333,
4.79423,
11.18789
],
[
4.77188,
4.80156,
11.19021
],
[
3.17377,
3.19581,
9.58314
],
[
4.76901,
4.80458,
8.01073
],
[
4.76818,
4.79711,
14.39948
],
[
3.18039,
3.21495,
12.76809
],
[
1.55571,
1.60711,
14.24713
],
[
1.56962,
4.79027,
14.40758
],
[
-0.01711,
6.37796,
12.79797
],
[
3.16786,
6.38337,
12.80253
],
[
1.57843,
7.98512,
1.59362
],
[
1.56856,
11.06846,
1.58874
],
[
3.1919,
6.43017,
3.21262
],
[
3.18493,
9.58794,
3.19733
],
[
3.16284,
9.61887,
6.3901
],
[
3.16632,
6.42502,
6.40326
],
[
-0.02849,
9.60951,
6.397
],
[
1.5749,
11.21938,
4.78667
],
[
3.19111,
-0.01023,
6.38949
],
[
4.76905,
11.20318,
4.79336
],
[
1.56786,
8.02493,
4.79021
],
[
-0.02463,
6.43063,
6.41547
],
[
4.77618,
8.03231,
4.79791
],
[
1.56898,
11.20494,
8.00555
],
[
4.77393,
11.18885,
7.99832
],
[
1.56793,
8.01185,
7.99523
],
[
-0.02769,
6.39853,
9.59135
],
[
1.56904,
7.97649,
11.19031
],
[
9.57851,
9.58531,
9.59178
],
[
1.55859,
11.18304,
11.18741
],
[
3.16694,
6.39837,
9.58493
],
[
3.16047,
9.58822,
9.58869
],
[
4.76743,
11.17956,
11.16614
],
[
4.75855,
8.01477,
7.99753
],
[
4.76227,
7.97807,
11.18122
],
[
3.16978,
12.78957,
9.6042
],
[
-0.02832,
0.00263,
9.56469
],
[
3.17456,
-0.02392,
12.7231
],
[
4.77773,
7.97269,
14.38116
],
[
1.56757,
7.98079,
14.39325
],
[
9.5752,
9.56061,
12.76774
],
[
1.5542,
11.16133,
14.35352
],
[
3.15825,
9.56284,
12.768
],
[
3.18515,
6.42197,
15.99359
],
[
3.48539,
12.58412,
15.76499
],
[
3.178,
9.57893,
15.96749
],
[
4.81931,
4.82272,
1.58343
],
[
9.24358,
3.41741,
3.41029
],
[
7.9841,
1.56681,
1.56421
],
[
6.3874,
-0.01422,
3.15621
],
[
6.37193,
3.16072,
-0.00827
],
[
7.94438,
4.82863,
1.56893
],
[
6.38527,
3.18193,
3.1934
],
[
9.58098,
3.14264,
-0.0096
],
[
-0.01235,
0.0078,
3.15372
],
[
6.3709,
3.19264,
6.42797
],
[
4.82152,
1.56109,
4.83524
],
[
4.83708,
4.883,
4.87974
],
[
7.95451,
1.56726,
4.83091
],
[
9.56899,
3.22045,
6.41436
],
[
7.90404,
4.89163,
4.89512
],
[
4.77918,
1.58727,
7.9895
],
[
4.76846,
1.60803,
11.15772
],
[
7.98227,
1.59297,
7.98934
],
[
7.97357,
1.61018,
11.15367
],
[
7.9758,
4.805,
8.00953
],
[
6.37006,
3.19909,
9.58712
],
[
7.97722,
4.79429,
11.19203
],
[
7.98215,
4.79137,
14.39714
],
[
6.36787,
3.22456,
12.77005
],
[
-0.0401,
3.21165,
12.76751
],
[
4.80125,
1.63386,
14.31945
],
[
7.93236,
1.63004,
14.31365
],
[
6.38043,
6.38333,
12.78905
],
[
6.38336,
6.36541,
-0.01972
],
[
4.78219,
7.98077,
1.58377
],
[
4.81113,
11.13308,
1.60408
],
[
-0.03803,
9.5899,
3.20201
],
[
7.98536,
7.97267,
1.59428
],
[
6.37699,
6.43288,
3.19925
],
[
7.948,
11.12902,
1.60363
],
[
6.38243,
9.59291,
3.2054
],
[
9.56812,
6.42433,
3.21711
],
[
6.37517,
12.76709,
6.41103
],
[
6.37386,
9.60982,
6.39324
],
[
7.99152,
11.1988,
4.79652
],
[
7.9724,
8.02561,
4.80145
],
[
6.36011,
6.45362,
6.43982
],
[
-0.02835,
-0.00674,
6.39074
],
[
7.97738,
11.18921,
7.99377
],
[
7.97773,
8.00813,
8.00199
],
[
6.37486,
6.39501,
9.59508
],
[
7.98108,
7.96899,
11.17986
],
[
6.37241,
9.58641,
9.58629
],
[
7.97023,
11.18044,
11.16513
],
[
6.37367,
-0.00141,
9.56384
],
[
7.89996,
11.1077,
14.28784
],
[
6.3763,
9.53808,
12.73522
],
[
7.98228,
7.9634,
14.38489
],
[
4.83126,
11.09758,
14.28672
],
[
9.55352,
12.78423,
12.75721
],
[
6.36897,
0.00189,
12.70819
],
[
6.38017,
9.5733,
15.98127
],
[
9.26171,
12.61859,
15.79
],
[
9.57602,
6.36738,
-0.0099
],
[
9.55983,
9.57827,
15.96725
],
[
6.35828,
12.80218,
15.98703
]
] |
[
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_1074841518200414529843431
|
10748415182004145298434317654110143757873211317527116203359603992122844359891039580792680499765575966846730624776197593756193062252721419513301035137854937
| 2025-04-16T15:14:03
|
DS_gh9s2sopu064_0
| 1
|
VASP
|
DFT-PBE
| -24.696228
|
[
[
-0.04838103,
-0.04129938,
-0.00160352
],
[
0.04838103,
0.04129938,
0.00160352
]
] |
[
[
-0.0651186232001698,
-0.004771542900287906,
0.0055832896160614535
],
[
-0.004771542900287906,
-0.05367225940227162,
0.02290398806448249
],
[
0.0055832896160614535,
0.02290398806448249,
-0.1491014393348753
]
] | true
| null | null | null | null | null | 0.063631
| 0.063631
| null |
CO_3195415333258771315710083
|
3195415333258771315710083669212758223539861447065596976336413124647429238307987446215821163352674358898489118734065458654059239972825360989095687509283752
|
4469250172295353366836752458163725280615377751264186395270241157070171068436459133554318091287311404168037068061446855874024542638426122454904822746689720
|
[
[
2.82825941855,
0.00200448149723,
-0.0393184948227
],
[
-1.39455371429,
2.43806774418,
-0.0274121054175
],
[
0.0164614263656,
-0.0394530851961,
4.5521809468
]
] |
[
[
0,
0,
0
],
[
0.02128138,
1.60632011,
2.24470957
]
] |
[
true,
true,
true
] |
W2
|
W
|
A
|
[
"W"
] |
[
1
] |
[
74,
74
] | 2
| 1
| 3
|
[
1,
1,
1
] |
[
"hcp"
] | null |
data/MD/8697/MD_7832766191902810065318697.json
|
data/MD/7394/MD_1272092976825036059217394.json
| null |
{"configuration_type": "hcp", "hash": "12720929768250360592173946543586095978942962416457770876196459990893692494286751988226866135602707954940251038681639533155273079592914445511854059089618514", "id": "MD_1272092976825036059217394"}
|
{"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_1073693969515221748776010
|
10736939695152217487760100013144889634669486939634694699710762628289212750338559732243010158240744171165917496198608480922832019432948933774682255932185141
| 2025-04-16T18:16:20
|
DS_gh9s2sopu064_0
| 1
|
VASP
|
DFT-PBE
| -11.514344
|
[
[
0,
0,
0
]
] |
[
[
-0.01892183055002586,
-0.006835667939354031,
-0.005277343253067836
],
[
-0.006835667939354031,
0.030374212947719935,
-0.005753002209846297
],
[
-0.005277343253067836,
-0.005753002209846297,
-0.031573600253091916
]
] | true
| null | null | null | null | null | 0
| 0
| null |
CO_5103402827000833733304443
|
5103402827000833733304443627192235245130816929039117792868748306885340981396200302387221920901137699287234025955513044569845547879610629413842424835469439
|
449253011425627204026570136460191383317305857829466730948511346786172066177802160205611407713700454524683153685079162870325431678846129157516556565623019
|
[
[
2.62436514136,
0.0304559521891,
0.0169319884215
],
[
-0.00309177663051,
2.66591047921,
-0.00114066752754
],
[
0.00497142709184,
0.0242767048472,
2.61492662564
]
] |
[
[
0,
0,
0
]
] |
[
true,
true,
true
] |
W
|
W
|
A
|
[
"W"
] |
[
1
] |
[
74
] | 1
| 1
| 3
|
[
1,
1,
1
] |
[
"sc"
] | null |
data/MD/8697/MD_7832766191902810065318697.json
|
data/MD/9758/MD_6783397796329532213199758.json
| null |
{"configuration_type": "sc", "hash": "6783397796329532213199758194928353469298580890112742878454129564930947472718137965839988918508871048156634371095323278482602635024000990737089381091072240", "id": "MD_6783397796329532213199758"}
|
{"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_5037878953198073751497784
|
503787895319807375149778490378046972317330045346060751766751260789161379510784570675315145888525083037301751915646274662785956655770058671451306276295630
| 2025-04-16T20:15:40
|
DS_gh9s2sopu064_0
| 1
|
VASP
|
DFT-PBE
| -25.884261
|
[
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-0.003690896891923009,
-0.022034663445778764,
0.017392769060686222
],
[
-0.022034663445778764,
0.011285813489746237,
-0.023139567703535695
],
[
0.017392769060686222,
-0.023139567703535695,
0.0011099687930248992
]
] | true
| null | null | null | null | null | 0
| 0
| null |
CO_9261195355212632608042016
|
9261195355212632608042016512783335780204090527466763077824107864941530139754870662857984713582685549224605482095370391517127333662109464381818862001877723
|
8791941046677119897462141079129085858137264957324603162918211921431722916138916950391786930826597055308962092778380626858668715112972541092423444189888173
|
[
[
3.1782003133,
-0.043213012723,
0.0848008234591
],
[
-0.0403211197776,
3.20210049898,
-0.0958727720085
],
[
-0.0152555755033,
0.00972915371191,
3.18422759026
]
] |
[
[
0,
0,
0
],
[
1.56131181,
1.58430832,
1.58657782
]
] |
[
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_5031093090203693345727981
|
5031093090203693345727981683744294374232183698654302329559811333450440980591631311098980322579298814014946958740295041107559483578753036633921839313757467
| 2025-04-16T17:55:48
|
DS_gh9s2sopu064_0
| 1
|
VASP
|
DFT-PBE
| -12.686245
|
[
[
0,
0,
0
]
] |
[
[
-0.07246229125010153,
-0.09144194937575717,
-0.03070134806709014
],
[
-0.09144194937575717,
0.051153178255233654,
-0.023546996816881573
],
[
-0.03070134806709014,
-0.023546996816881573,
0.06535716407314786
]
] | true
| null | null | null | null | null | 0
| 0
| null |
CO_2873889863182465095871019
|
2873889863182465095871019426545100246048481724453490937129666155996332782432442304850332985965851808834100608687609561697207680705642495570176496148067435
|
4097384254867914078899121122044225867182018683190347922920645620491921611665472524733856873685239308449226347043171144566377719918771079220073271309751692
|
[
[
2.96672564322,
0,
0
],
[
-0.466512295935,
3.32697091571,
0
],
[
1.19633195102,
1.64802518066,
1.68092628315
]
] |
[
[
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"}
|
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.