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_4906774808252098951784891 | 4906774808252098951784891739299711250878294598843158294582289443075674621431615946192007424227705835863387381817269974160198483760854761686342973752458562 | 2025-04-16T16:09:58 | DS_yq2whjjndyq5_0 | 1 | VASP | DFT-PBE | -98.2877 | [
[
-1.09181116312523,
-3.017961167843346,
-0.7826984527314961
],
[
-3.329852404020216,
-2.834149346939506,
2.666803682361472
],
[
-0.2214789621655003,
3.193338425722587,
2.725825192698371
],
[
0.09810479573940364,
4.659364316682171,
-0.8452494418058667
],... | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | null | null | null | null | null | null | 5.97991 | 4.18264 | null | CO_4348807434263343083711370 | 4348807434263343083711370236163716954062196381675069753862511074099598467594863812731329279632885120514878932417700245694961061222139384987129834074513723 | 3303769671443490446709972743294326465245949982800239276674834639929381676223372265738759195286988737270343735155790666847024912381424802893443408987105481 | [
[
13.49370914255528,
3.148532123262898,
0
],
[
0,
4.497903047518427,
0
],
[
0,
0,
3.180497745732636
]
] | [
[
0.08856701684289327,
0.1733402033926663,
0.03961011306036924
],
[
2.371077183194926,
2.382581394083767,
-0.2201653970104895
],
[
2.299436577659806,
-0.183716784194385,
1.340558793574683
],
[
0.07984706616916962,
2.046899298148189,
1.65242848767046
],
... | [
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
] | [
"gamma_surface",
"gamma_surface/4451_gamma_surface"
] | null | data/MD/2253/MD_6281748854435351772302253.json | null | null | null | {"input": {"encut": {"value": 600, "units": "eV"}}, "hash": "6281748854435351772302253557298760168300196311393562166496400109155487061518992225597828250437023020418695408844746626192396165282036203920903677715327235", "id": "MD_6281748854435351772302253"} |
PO_4906625485160195230868403 | 4906625485160195230868403849359602670290616930348401952029480399402160288092900009270005080870277703012260920785451993079988022687342285403692526764665295 | 2025-04-16T20:18:09 | DS_yq2whjjndyq5_0 | 1 | VASP | DFT-PBE | -31.732064 | [
[
0.123698,
-0.631803,
0.481845
],
[
-0.123698,
0.631803,
-0.481845
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
1.5666081176160924,
0.9701927239606367,
-1.1879638457398216
],
[
0.9701927239606367,
2.4737681529898903,
0.06352845165670763
],
[
-1.1879638457398216,
0.06352845165670763,
1.0858110007443196
]
] | null | null | null | null | null | null | 0.804146 | 0.268049 | null | CO_8093868314616564229886749 | 8093868314616564229886749581463983713312155469799306950785899995480129498470426233091302874305198258381053114779062869109532002409115448406994669589693731 | 9436178309464977489134196467907837987370009871560667824383827265485160837074925225634764465828697375022978912007257992577237270657433802378191061686909411 | [
[
0,
3.01584601402,
3.01584601402
],
[
3.2155790329,
0,
3.2155790329
],
[
2.89926505089,
2.89926505089,
0
]
] | [
[
0.76436,
0.73939,
0.77893
],
[
5.35049,
5.17572,
5.4525
],
[
3.05742,
2.95756,
3.11571
],
[
3.05742,
1.44963,
1.60779
],
[
1.44963,
2.95756,
1.50792
],
[
1.60779,
1.50792,
3.11571
]
] | [
true,
true,
true
] | Be4W2 | Be2W | A2B | [
"Be",
"W"
] | [
0.6666666666666666,
0.3333333333333333
] | [
74,
74,
4,
4,
4,
4
] | 6 | 2 | 3 | [
1,
1,
1
] | [
"ElasticDeform_Vol/Elastic_C15_227"
] | null | data/MD/2253/MD_6281748854435351772302253.json | null | null | null | {"input": {"encut": {"value": 600, "units": "eV"}}, "hash": "6281748854435351772302253557298760168300196311393562166496400109155487061518992225597828250437023020418695408844746626192396165282036203920903677715327235", "id": "MD_6281748854435351772302253"} |
PO_4908088942336744076415160 | 4908088942336744076415160068027366018442890728597014005300481784780910172278669420420476611626648325638974829602110837748004909662092307931466852386080685 | 2025-04-16T21:12:08 | DS_yq2whjjndyq5_0 | 1 | VASP | DFT-PBE | -110.510979 | [
[
0,
0.025102,
-0.324533
],
[
-0.00254,
0.025191,
-0.324957
],
[
-0.245676,
-0.577557,
0.195529
],
[
0,
-0.021987,
-22.691847
],
[
0.022202,
0.029243,
-0.265219
],
[
-0.642599,
0.077959,
0.237539
],
[
0,
-0.44968... | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | null | null | null | null | null | null | 24.902815 | 0.309519 | null | CO_1233788847581476288384109 | 12337888475814762883841098728884479632923216357716803479861409012146632351188582399042646133857386980622081698348399311869919484773346404234205361277724149 | 2370783098597633315077981957964977159866115702568695162561899733136395477095100217933930994648132348796232727969284231743136205325784028159718862246263611 | [
[
9.14400005341,
0,
0
],
[
0,
15.8378725052,
0
],
[
0,
0,
14.3377923965
]
] | [
[
0,
-0.04835,
14.26772
],
[
1.1843,
2.00379,
14.26777
],
[
1.13474,
3.28625,
1.7979
],
[
0,
1.32016,
1.38942
],
[
2.28021,
0.00327,
0.00296
],
[
2.27034,
1.31958,
1.79752
],
[
0,
15.39601,
3.79369
],
[
... | [
true,
true,
true
] | Be257 | Be | A | [
"Be"
] | [
1
] | [
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4... | 257 | 1 | 3 | [
1,
1,
1
] | [
"Defect_Oct/Be_15",
"Defect_Crowd/Be_15"
] | null | data/MD/2253/MD_6281748854435351772302253.json | null | null | null | {"input": {"encut": {"value": 600, "units": "eV"}}, "hash": "6281748854435351772302253557298760168300196311393562166496400109155487061518992225597828250437023020418695408844746626192396165282036203920903677715327235", "id": "MD_6281748854435351772302253"} |
PO_4908210435994603367769646 | 4908210435994603367769646696913211465283216752728025210579596262032617209541047678483424585890797591993960493678705573791568719350037563623548023020905402 | 2025-04-16T18:47:56 | DS_yq2whjjndyq5_0 | 1 | VASP | DFT-PBE | -8.58256 | [
[
0,
0,
0
]
] | [
[
898.5526197986574,
1024.000711719785,
-332.3503745386821
],
[
1024.000711719785,
-416.22751907777683,
251.80869247645933
],
[
-332.3503745386821,
251.80869247645933,
-344.22983885797566
]
] | null | null | null | null | null | null | 0 | 0 | null | CO_1107268555205216755793019 | 11072685552052167557930190411995636346561134077173235843477430568054138204634999251589701536438300418404556213907951197786498997556196468403420008621789537 | 11072685552052167557930190411995636346561134077173235843477430568054138204634999251589701536438300418404556213907951197786498997556196468403420008621789537 | [
[
2.942962567380117,
0,
0
],
[
-0.5252945105854728,
3.376385010867341,
0
],
[
1.318310541855732,
1.600525203660291,
1.653190237729314
]
] | [
[
0,
0,
0
]
] | [
true,
true,
true
] | W | W | A | [
"W"
] | [
1
] | [
74
] | 1 | 1 | 3 | [
1,
1,
1
] | [
"slice_sample",
"slice_sample/1060_slice_sample"
] | null | data/MD/2253/MD_6281748854435351772302253.json | null | null | null | {"input": {"encut": {"value": 600, "units": "eV"}}, "hash": "6281748854435351772302253557298760168300196311393562166496400109155487061518992225597828250437023020418695408844746626192396165282036203920903677715327235", "id": "MD_6281748854435351772302253"} |
PO_4908652027401739090557922 | 490865202740173909055792290286240915389451157657462355000950842421108486117594293857801981552932282724785011742818427024337210663503486229596693999243147 | 2025-04-16T20:34:36 | DS_yq2whjjndyq5_0 | 1 | VASP | DFT-PBE | -12.877134 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-0.4082998038464449,
0.5731624641617039,
-0.060551813539482656
],
[
0.5731624641617039,
-0.4330233577204374,
0.24359343091969804
],
[
-0.060551813539482656,
0.24359343091969804,
-0.5044825205328574
]
] | null | null | null | null | null | null | 0 | 0 | null | CO_9692382411628713956592168 | 9692382411628713956592168559853085943377899576613788443006255983782294023862929945012244057928320945413309188448014822152219165412903293177553987945256472 | 11197789524807993150803495510006225107501880886640230169117764134791344844069202673014405126007255078030810570800044679711470582123712269931718431748728346 | [
[
3.16570997238,
-0.192900002003,
0.070092998445
],
[
0,
3.16570997238,
-0.112040996552
],
[
0,
0,
3.16570997238
]
] | [
[
0,
0,
0
],
[
1.58285,
1.4864,
-0.02097
],
[
1.58285,
-0.09645,
1.6179
],
[
0,
1.58285,
1.52683
]
] | [
true,
true,
true
] | Be4 | Be | A | [
"Be"
] | [
1
] | [
4,
4,
4,
4
] | 4 | 1 | 3 | [
1,
1,
1
] | [
"Elast_FCC_Shear/Elastic_FCC_170"
] | null | data/MD/2253/MD_6281748854435351772302253.json | null | null | null | {"input": {"encut": {"value": 600, "units": "eV"}}, "hash": "6281748854435351772302253557298760168300196311393562166496400109155487061518992225597828250437023020418695408844746626192396165282036203920903677715327235", "id": "MD_6281748854435351772302253"} |
PO_4909117994314817141719556 | 4909117994314817141719556425804419388464121985395480775229397793226446530147508729868241800116050798553303147050044119741497211717857648036872368434777357 | 2025-04-16T21:37:22 | DS_yq2whjjndyq5_0 | 1 | VASP | DFT-PBE | -91.0956 | [
[
-0.1245780991884696,
-0.7436103536254294,
0.3797176393901099
],
[
-0.8340503603589243,
-0.4897681184176014,
-0.3145148914968828
],
[
-0.1396845074168056,
-0.001087470122461494,
0.3254800113680762
],
[
0.511876526594399,
-0.503424704108605,
0.018755089593... | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | null | null | null | null | null | null | 1.247351 | 0.788562 | null | CO_1832855839274059658531999 | 1832855839274059658531999207005622084910589226823898111466712017704792744853479110512840874228301349880373658788490556437518975573109314589307278343614985 | 8323508976202810861359887975035761169026688028689231071757033163342947787759941927869974293253215635961254524113774001282891699369054095580277159567950933 | [
[
7.79059593611727,
0,
0
],
[
0,
15.50877590071426,
0
],
[
0,
0,
4.49790223106665
]
] | [
[
0.02902290349992756,
0.36293318040636,
-0.009585069771150817
],
[
5.235001078150471,
1.036984316604482,
0.02330527567671607
],
[
2.605729951362895,
1.692109248676411,
-0.02891539697723136
],
[
3.841510524761378,
0.3885367512009401,
2.25177270106043
],
... | [
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",
"surface/2153_surface"
] | null | data/MD/2253/MD_6281748854435351772302253.json | null | null | null | {"input": {"encut": {"value": 600, "units": "eV"}}, "hash": "6281748854435351772302253557298760168300196311393562166496400109155487061518992225597828250437023020418695408844746626192396165282036203920903677715327235", "id": "MD_6281748854435351772302253"} |
PO_4909216373918102302718536 | 4909216373918102302718536958287688177663077347955001432442385489116428550108870414336173508997227873070428182559839170218898768788979564299623467240986981 | 2025-04-16T16:01:29 | DS_yq2whjjndyq5_0 | 1 | VASP | DFT-PBE | -6.285478 | [
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-0.5942266836502823,
0,
0
],
[
0,
-0.7265138467810053,
0
],
[
0,
0,
-0.5663192735560856
]
] | null | null | null | null | null | null | 0 | 0 | null | CO_4480984627856452297952540 | 4480984627856452297952540928566354283851672171928360892857310043898130537785108779976678139092962734807591886694154094389931871330793638594187430668182110 | 4480984627856452297952540928566354283851672171928360892857310043898130537785108779976678139092962734807591886694154094389931871330793638594187430668182110 | [
[
2.41463804245,
0,
0
],
[
0,
2.62059402466,
0
],
[
0,
0,
2.56913805008
]
] | [
[
0,
0,
0
],
[
1.20732,
1.3103,
1.28457
]
] | [
true,
true,
true
] | Be2 | Be | A | [
"Be"
] | [
1
] | [
4,
4
] | 2 | 1 | 3 | [
1,
1,
1
] | [
"Elast_BCC_Vol/Elastic_BCC_103"
] | null | data/MD/2253/MD_6281748854435351772302253.json | null | null | null | {"input": {"encut": {"value": 600, "units": "eV"}}, "hash": "6281748854435351772302253557298760168300196311393562166496400109155487061518992225597828250437023020418695408844746626192396165282036203920903677715327235", "id": "MD_6281748854435351772302253"} |
PO_4912224257323590702184064 | 491222425732359070218406458154307344804271380918347801529162903471573656712954174022412738432071001976570228799058460027588841923288228036327337900564417 | 2025-04-17T18:16:17 | DS_yq2whjjndyq5_0 | 1 | VASP | DFT-PBE | -101.2 | [
[
-0.3439042509911532,
2.746184819551543,
1.049233132346345
],
[
-0.7457204515778354,
-3.344607192680325,
-1.192594110623662
],
[
1.713151542764678,
4.388083974756049,
-1.553278808393717
],
[
0.913656071156029,
-4.082008739737883,
1.781610261770128
],
... | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | null | null | null | null | null | null | 5.047561 | 3.540815 | null | CO_8957488337443063657727421 | 8957488337443063657727421771548622587081766419217822002320431844482301818967497275836249510232687506127274783197696777806520268485597347573008139397709859 | 10919387570331275880819665007403409130759041324000851230686167575206526524309287570885184260187638868674546173617208248439510323931230163303323949075760423 | [
[
13.49370914255528,
3.598322438014741,
2.544398196586109
],
[
0,
4.497903047518427,
0
],
[
0,
0,
3.180497745732636
]
] | [
[
0.05617017433983802,
0.0473253636564674,
-0.03665065283171448
],
[
2.296558887437468,
2.409510476164371,
0.02232151172461183
],
[
2.236578422803239,
-0.1313846001510791,
1.652099927645074
],
[
0.03695132285494496,
2.58842562998777,
1.54892409967347
],
... | [
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
] | [
"gamma_surface",
"gamma_surface/3339_gamma_surface"
] | null | data/MD/2253/MD_6281748854435351772302253.json | null | null | null | {"input": {"encut": {"value": 600, "units": "eV"}}, "hash": "6281748854435351772302253557298760168300196311393562166496400109155487061518992225597828250437023020418695408844746626192396165282036203920903677715327235", "id": "MD_6281748854435351772302253"} |
PO_4912247471028426661599286 | 491224747102842666159928630182380140363470037069375282303850601304095141811282604979234184636890916629856997424220880626240991902478182447307384659502241 | 2025-04-16T20:46:05 | DS_yq2whjjndyq5_0 | 1 | VASP | DFT-PBE | -228.848957 | [
[
1.100327,
0.268068,
-0.195543
],
[
2.102831,
1.499518,
1.609074
],
[
-1.515817,
1.699504,
0.118749
],
[
-1.201847,
0.464762,
-2.394986
],
[
-0.46107,
-1.040847,
1.510531
],
[
-0.754042,
-0.034995,
0.207923
],
[
0.2... | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | null | null | null | null | null | null | 3.042954 | 1.23021 | null | CO_1206400102709925691828825 | 1206400102709925691828825083177741077413169035005889346112587402666622827385671162780641171431822195922061393303312193828258129356998236269899241833682285 | 1596390302619680467566893434589561054216753514531793329099907982755021872744877945458050988172834125188788989560903389677853817897330298318310642176723829 | [
[
10.2955503464,
0,
0
],
[
0,
6.86369991302,
0
],
[
0,
0,
6.86369991302
]
] | [
[
10.27353,
6.85611,
0.0175
],
[
10.17337,
6.81283,
3.35232
],
[
0.07248,
3.38509,
0.01998
],
[
0.08731,
3.39279,
3.5956
],
[
3.42941,
0.08094,
6.81399
],
[
3.48209,
6.84295,
3.40408
],
[
3.41981,
3.49152,
0.... | [
true,
true,
true
] | Be36W12 | Be3W | A3B | [
"Be",
"W"
] | [
0.75,
0.25
] | [
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4
] | 48 | 2 | 3 | [
1,
1,
1
] | [
"DFT_MD_1000K/WBeL12_MD1000K_605"
] | null | data/MD/2253/MD_6281748854435351772302253.json | null | null | null | {"input": {"encut": {"value": 600, "units": "eV"}}, "hash": "6281748854435351772302253557298760168300196311393562166496400109155487061518992225597828250437023020418695408844746626192396165282036203920903677715327235", "id": "MD_6281748854435351772302253"} |
PO_4912331995749918104756636 | 4912331995749918104756636394773021968053504148279947511346119081006596191191827776983659650508417475909426334584732394652654111088287727134454931941750968 | 2025-04-16T20:58:52 | DS_yq2whjjndyq5_0 | 1 | VASP | DFT-PBE | -6.104404 | [
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-0.5170687109304748,
0.14257498020782503,
-0.4127290283825367
],
[
0.14257498020782503,
-0.8195723136593654,
-0.04332156586166059
],
[
-0.4127290283825367,
-0.04332156586166059,
-0.4842875560202407
]
] | null | null | null | null | null | null | 0 | 0 | null | CO_1140772632641023638613886 | 11407726326410236386138863187947852105449105391647480832363869475553668386678521340299845358711290491454432401422985382641053130865066310688591158465822447 | 11407726326410236386138863187947852105449105391647480832363869475553668386678521340299845358711290491454432401422985382641053130865066310688591158465822447 | [
[
2.53825998306,
-0.0318690016866,
0.152843996882
],
[
0,
2.53825998306,
0.00449299998581
],
[
0,
0,
2.53825998306
]
] | [
[
0,
0,
0
],
[
1.26913,
1.2532,
1.3478
]
] | [
true,
true,
true
] | Be2 | Be | A | [
"Be"
] | [
1
] | [
4,
4
] | 2 | 1 | 3 | [
1,
1,
1
] | [
"Elast_BCC_Shear/Elastic_BCC_403"
] | null | data/MD/2253/MD_6281748854435351772302253.json | null | null | null | {"input": {"encut": {"value": 600, "units": "eV"}}, "hash": "6281748854435351772302253557298760168300196311393562166496400109155487061518992225597828250437023020418695408844746626192396165282036203920903677715327235", "id": "MD_6281748854435351772302253"} |
PO_4913496888409976620643938 | 4913496888409976620643938561923249553245080579981908072883622111834332831170829272799883676131862739898588335500769690333543959839833195318274985826626675 | 2025-04-16T16:10:44 | DS_yq2whjjndyq5_0 | 1 | VASP | DFT-PBE | -6.132681 | [
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-0.40246349349301397,
0.661243015436716,
0.5051660906123241
],
[
0.661243015436716,
-0.5456820981219002,
-0.02517518947434138
],
[
0.5051660906123241,
-0.02517518947434138,
-0.8279680796600475
]
] | null | null | null | null | null | null | 0 | 0 | null | CO_8460922321513942745475318 | 846092232151394274547531898115488516457804351913108194900460102496019313747300620779457935643275525061697145254811278777189939575585039094421639592535736 | 846092232151394274547531898115488516457804351913108194900460102496019313747300620779457935643275525061697145254811278777189939575585039094421639592535736 | [
[
2.53825998306,
-0.203229993582,
-0.118754997849
],
[
0,
2.53825998306,
0.0161669999361
],
[
0,
0,
2.53825998306
]
] | [
[
0,
0,
0
],
[
1.26913,
1.16752,
1.21784
]
] | [
true,
true,
true
] | Be2 | Be | A | [
"Be"
] | [
1
] | [
4,
4
] | 2 | 1 | 3 | [
1,
1,
1
] | [
"Elast_BCC_Shear/Elastic_BCC_542"
] | null | data/MD/2253/MD_6281748854435351772302253.json | null | null | null | {"input": {"encut": {"value": 600, "units": "eV"}}, "hash": "6281748854435351772302253557298760168300196311393562166496400109155487061518992225597828250437023020418695408844746626192396165282036203920903677715327235", "id": "MD_6281748854435351772302253"} |
PO_4913193548934872645770438 | 4913193548934872645770438905398719831546023244482182692654227230743564435521567285215495834636199373193289911752305352041623320718874334158261095165171513 | 2025-04-16T21:44:51 | DS_yq2whjjndyq5_0 | 1 | VASP | DFT-PBE | -105.01 | [
[
0.6422704418767068,
-1.347393666856293,
-0.1191657444576638
],
[
0.5778583963529323,
-0.3426435921020674,
0.9443721406665689
],
[
-0.5592833014340677,
0.9412343050952489,
1.027490702405155
],
[
-0.770419303974558,
0.1893232147835593,
0.3398651014961185
... | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | null | null | null | null | null | null | 2.110101 | 1.271585 | null | CO_6510802523887344530621247 | 6510802523887344530621247814030253612671199472337687109382933361594015842259652051700115953989815678050622896822426266004300290504540016204666706527710164 | 3234938711457645726681559394870704247407024986319139037184965546726941973685193118153193390606094963648433807289072314357526880589557751125291105638035255 | [
[
15.63295833783864,
1.105417085407089,
0
],
[
0,
2.763542713517723,
0
],
[
0,
0,
4.512846348672981
]
] | [
[
0.03192833246685706,
0.03199375247191157,
0.09058894699911228
],
[
5.214244322864617,
0.8732911474725005,
-0.07698626594813757
],
[
2.694388808174732,
1.649600317451949,
-0.1111128785848389
],
[
3.998500248933408,
-0.1167456890200428,
2.154710346477922
... | [
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
] | [
"gamma_surface",
"gamma_surface/8560_gamma_surface"
] | null | data/MD/2253/MD_6281748854435351772302253.json | null | null | null | {"input": {"encut": {"value": 600, "units": "eV"}}, "hash": "6281748854435351772302253557298760168300196311393562166496400109155487061518992225597828250437023020418695408844746626192396165282036203920903677715327235", "id": "MD_6281748854435351772302253"} |
PO_4915740290293036894937467 | 4915740290293036894937467501669882916883530272892463216571923697056782476020335961639175676700788374813622642000714240527526567443391145737262183829432563 | 2025-04-16T17:06:25 | DS_yq2whjjndyq5_0 | 1 | VASP | DFT-PBE | -98.7485 | [
[
14.97716306646744,
-6.278261704056344,
-6.425091534740937
],
[
-1.377043793395204,
0.6499877387653712,
0.2677028766509985
],
[
-0.1046138946540373,
0.2185529988106869,
1.573926700332868
],
[
-2.109153286100191,
0.3361422893354113,
-1.933779275123237
],... | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | null | null | null | null | null | null | 17.464644 | 4.454214 | null | CO_7663614709785362539344511 | 7663614709785362539344511308655122486944943612911866336269120890764425303217529403095925306884181587909940663113210671649923191331751769451376124448426354 | 6213689650303675673698832992790113368163541920758634657858417999937140645016330430476509709086062348447938258711420909874058297780309681079553411998200850 | [
[
15.58119319383914,
0.5508783725621414,
1.79916120900737
],
[
0,
2.754391842810706,
0
],
[
0,
0,
4.497903047518427
]
] | [
[
0.1228398094908887,
0.1172225690568877,
-0.1196932392477774
],
[
5.303182059736153,
0.8383736647746951,
-0.01341885103677154
],
[
2.740469641735044,
1.769033886679663,
-0.05612785433656825
],
[
4.09131523610451,
-0.08386196647937011,
2.336215710501447
... | [
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
] | [
"gamma_surface",
"gamma_surface/5327_gamma_surface"
] | null | data/MD/2253/MD_6281748854435351772302253.json | null | null | null | {"input": {"encut": {"value": 600, "units": "eV"}}, "hash": "6281748854435351772302253557298760168300196311393562166496400109155487061518992225597828250437023020418695408844746626192396165282036203920903677715327235", "id": "MD_6281748854435351772302253"} |
PO_4915750647633964887688966 | 4915750647633964887688966735154263028084533518102638777364863889178493581396922513730916526560140921805982508044524832628978893632530233191431288270235419 | 2025-04-16T16:31:33 | DS_yq2whjjndyq5_0 | 1 | VASP | DFT-PBE | -229.497417 | [
[
-0.084019,
-0.345158,
0.416033
],
[
1.18495,
0.574349,
1.337831
],
[
-0.356026,
1.487418,
0.373955
],
[
-1.424157,
0.298712,
-2.03096
],
[
-1.457488,
-0.754804,
0.469821
],
[
0.144764,
0.678456,
0.148473
],
[
-0.62... | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | null | null | null | null | null | null | 2.49845 | 1.096583 | null | CO_7744294192553714629191916 | 7744294192553714629191916824978764376902272591694959362773907986376257561505609717038689006802611838666952300581921133758074529651149658086943884817394939 | 7110976828918197668491692102131561745512007618918489072174520966555139096056519685420421482264220346287216863460579689400098735504980373978288367431411873 | [
[
10.2955503464,
0,
0
],
[
0,
6.86369991302,
0
],
[
0,
0,
6.86369991302
]
] | [
[
10.28137,
6.85266,
6.85739
],
[
10.22737,
6.83877,
3.40037
],
[
0.04791,
3.36692,
0.00548
],
[
0.04427,
3.41541,
3.55142
],
[
3.43763,
0.08967,
6.82624
],
[
3.44019,
6.8413,
3.42433
],
[
3.42903,
3.48903,
0... | [
true,
true,
true
] | Be36W12 | Be3W | A3B | [
"Be",
"W"
] | [
0.75,
0.25
] | [
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4
] | 48 | 2 | 3 | [
1,
1,
1
] | [
"DFT_MD_1000K/WBeL12_MD1000K_649"
] | null | data/MD/2253/MD_6281748854435351772302253.json | null | null | null | {"input": {"encut": {"value": 600, "units": "eV"}}, "hash": "6281748854435351772302253557298760168300196311393562166496400109155487061518992225597828250437023020418695408844746626192396165282036203920903677715327235", "id": "MD_6281748854435351772302253"} |
PO_1002576472118161390258790 | 10025764721181613902587906150892293587662419710666045286919310077714017363578531707878404051386270752751934188615784943050992807591533677263130588994343469 | 2025-04-16T16:10:12 | DS_yq2whjjndyq5_0 | 1 | VASP | DFT-PBE | -12.075995 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
2.4024874973384707,
0,
0
],
[
0,
2.0182997667169555,
0
],
[
0,
0,
2.1374355707987123
]
] | null | null | null | null | null | null | 0 | 0 | null | CO_7152209121692825201699958 | 7152209121692825201699958758466070288464138598415533731215766442242602660264921662588105744532497189551982294048777105959905657478541494170812726147128675 | 8874831426427247760097418247312767850298624645079541989151381167329897294133331194949514524833260740734907863106731924774864622292125366338904790042794030 | [
[
2.84897708893,
0,
0
],
[
0,
2.94657993317,
0
],
[
0,
0,
2.92510795593
]
] | [
[
0,
0,
0
],
[
1.42449,
1.47329,
0
],
[
1.42449,
0,
1.46255
],
[
0,
1.47329,
1.46255
]
] | [
true,
true,
true
] | Be4 | Be | A | [
"Be"
] | [
1
] | [
4,
4,
4,
4
] | 4 | 1 | 3 | [
1,
1,
1
] | [
"Elast_FCC_Vol/Elastic_FCC_283"
] | null | data/MD/2253/MD_6281748854435351772302253.json | null | null | null | {"input": {"encut": {"value": 600, "units": "eV"}}, "hash": "6281748854435351772302253557298760168300196311393562166496400109155487061518992225597828250437023020418695408844746626192396165282036203920903677715327235", "id": "MD_6281748854435351772302253"} |
PO_1002523013380001773754348 | 10025230133800017737543487633748664158383371160244212101056803208148584211708949495024298571699815891212834778802872136923802620297713282614787887782301044 | 2025-04-16T15:44:32 | DS_yq2whjjndyq5_0 | 1 | VASP | DFT-PBE | -101.31 | [
[
0.2679426663129579,
0.02427260318343277,
-0.1228594161241325
],
[
0.916464192987413,
0.132470018029995,
1.214558850541231
],
[
-0.7504096610155431,
-0.05573940370383687,
-0.1562987405000774
],
[
-0.3613915204031569,
-0.394393441330837,
-0.252758498770293... | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | null | null | null | null | null | null | 1.527288 | 0.704483 | null | CO_3818817302333738279285998 | 3818817302333738279285998146723510950873049030266432249436847324617296521075557650972270471569445163371147408446662629465544399771985049540875724331148561 | 1885576739536880116599140465827760615708955002416961773653875217875730996673496315396485183155524362545696787114189518361458479661007857950892868030738689 | [
[
25.5811839394413,
0,
0
],
[
0,
2.75439191675375,
0
],
[
0,
0,
4.49790223106665
]
] | [
[
0.1451949005422055,
-0.04991063460049056,
0.01648422765628111
],
[
5.166102257085984,
0.900768424412186,
-0.07532040678758303
],
[
2.607374604902474,
1.900603402907579,
-0.001927635728106153
],
[
3.881783117237742,
0.05360446223026389,
2.230425653047169
... | [
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",
"surface/2207_surface"
] | null | data/MD/2253/MD_6281748854435351772302253.json | null | null | null | {"input": {"encut": {"value": 600, "units": "eV"}}, "hash": "6281748854435351772302253557298760168300196311393562166496400109155487061518992225597828250437023020418695408844746626192396165282036203920903677715327235", "id": "MD_6281748854435351772302253"} |
PO_1002591496957463172223194 | 10025914969574631722231943051655073800486749670573821390113258690671269804898719475785874360878015028077750586939865148175075415733826409266284404895992501 | 2025-04-16T16:00:45 | DS_yq2whjjndyq5_0 | 1 | VASP | DFT-PBE | -97.0479 | [
[
13.9651551493092,
2.668050806824431,
-4.143768443222464
],
[
-2.07669148291476,
0.2068008587830049,
1.960743607982973
],
[
-0.2862453739539324,
0.9850958828723037,
-1.34456269137838
],
[
-1.920191479030871,
0.1817847164391887,
-0.7429901348361875
],
... | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | null | null | null | null | null | null | 15.35524 | 4.593241 | null | CO_1079257254165844415184075 | 10792572541658444151840754412350769296635474544246699204944860992075234288530536742378135099353657530749224391284267608292408923386051339754797541988821866 | 12112971112250590615166057145052636182207076924370902048085065783643153417129947844644984334610655483563638369580426653872462104250017306274528904432633717 | [
[
15.58119319383914,
1.652635107686423,
2.248951523759213
],
[
0,
2.754391842810706,
0
],
[
0,
0,
4.497903047518427
]
] | [
[
0.1278982298817141,
-0.746711337692651,
-0.2529430395429662
],
[
5.38352611594372,
0.8397326548796937,
-0.1716985532658287
],
[
2.813159977351268,
1.497922375732959,
0.05391553416563932
],
[
4.095543356431184,
-0.1556179720234057,
2.234844002669233
],
... | [
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
] | [
"gamma_surface",
"gamma_surface/6151_gamma_surface"
] | null | data/MD/2253/MD_6281748854435351772302253.json | null | null | null | {"input": {"encut": {"value": 600, "units": "eV"}}, "hash": "6281748854435351772302253557298760168300196311393562166496400109155487061518992225597828250437023020418695408844746626192396165282036203920903677715327235", "id": "MD_6281748854435351772302253"} |
PO_1002536013427474083089012 | 10025360134274740830890122321010139733764606602340050867034291719779017955821590832910630310712427527588659211982987775204194258435742508858637550877495452 | 2025-04-16T18:33:43 | DS_yq2whjjndyq5_0 | 1 | VASP | DFT-PBE | -230.461302 | [
[
0.021181,
-0.462792,
0.862142
],
[
-0.404726,
1.233347,
-0.540989
],
[
0.542856,
0.425458,
-1.134752
],
[
-0.22722,
-1.546188,
1.419965
],
[
1.589304,
1.022099,
0.793401
],
[
0.409792,
0.013567,
0.173002
],
[
-0.43... | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | null | null | null | null | null | null | 2.111546 | 0.831584 | null | CO_6943537582577009348288684 | 6943537582577009348288684066746958611091647529094025544896332195302176021099382118379319941247375883105704209914272625417417303008356696256866702471782000 | 3380548497809429096861196622575329501803130372224754034412810505276237985499557896734088421614987416568186971845817615424613949072641104273297994559525964 | [
[
10.2955503464,
0,
0
],
[
0,
6.86369991302,
0
],
[
0,
0,
6.86369991302
]
] | [
[
0.00853,
0.03022,
6.80094
],
[
10.29285,
6.82469,
3.43208
],
[
10.28707,
3.44458,
0.04786
],
[
0.02482,
3.52464,
3.35277
],
[
3.371,
6.8042,
6.84113
],
[
3.41113,
6.85664,
3.36496
],
[
3.46536,
3.42231,
6.8... | [
true,
true,
true
] | Be36W12 | Be3W | A3B | [
"Be",
"W"
] | [
0.75,
0.25
] | [
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4
] | 48 | 2 | 3 | [
1,
1,
1
] | [
"DFT_MD_300K/WBeL12_MD300K_482"
] | null | data/MD/2253/MD_6281748854435351772302253.json | null | null | null | {"input": {"encut": {"value": 600, "units": "eV"}}, "hash": "6281748854435351772302253557298760168300196311393562166496400109155487061518992225597828250437023020418695408844746626192396165282036203920903677715327235", "id": "MD_6281748854435351772302253"} |
PO_1002619746368259077767851 | 10026197463682590777678510016883113198609519692766975971533730530660919528834463143762467559860579309132283352544274812439845296391945768286283129650940808 | 2025-04-16T21:57:13 | DS_yq2whjjndyq5_0 | 1 | VASP | DFT-PBE | -13.0609 | [
[
0.146615,
0.003143,
-0.029221
],
[
-0.146615,
-0.003143,
0.029221
],
[
0.146615,
0.003143,
-0.029221
],
[
-0.146615,
-0.003143,
0.029221
]
] | [
[
-0.6872709823029268,
0.7358168161331343,
-0.3900910747829581
],
[
0.7358168161331343,
-0.5518093876307797,
0.5683443936070697
],
[
-0.3900910747829581,
0.5683443936070697,
-0.5614191895715371
]
] | null | null | null | null | null | null | 0.149532 | 0.149532 | null | CO_4289884630228891765613276 | 4289884630228891765613276820290600218915061015209492790554177017945981882453390208599743264955746566481306620255476319530371336064907264484816625739459539 | 4289884630228891765613276820290600218915061015209492790554177017945981882453390208599743264955746566481306620255476319530371336064907264484816625739459539 | [
[
2.28600001335,
-0.191983997822,
0.0897770002484
],
[
0,
3.9594681263,
-0.218367993832
],
[
0,
0,
3.58444809914
]
] | [
[
0,
0,
0
],
[
0,
1.31982,
1.71943
],
[
1.143,
1.88374,
-0.0643
],
[
1.143,
3.20356,
1.65514
]
] | [
true,
true,
true
] | Be4 | Be | A | [
"Be"
] | [
1
] | [
4,
4,
4,
4
] | 4 | 1 | 3 | [
1,
1,
1
] | [
"Elast_HCP_Shear/Elastic_HCP_117"
] | null | data/MD/2253/MD_6281748854435351772302253.json | null | null | null | {"input": {"encut": {"value": 600, "units": "eV"}}, "hash": "6281748854435351772302253557298760168300196311393562166496400109155487061518992225597828250437023020418695408844746626192396165282036203920903677715327235", "id": "MD_6281748854435351772302253"} |
PO_1002636736981005809547560 | 10026367369810058095475607748349667972290637540943337967905404289284382440798700508449684624038863902030491143514562133695913253592952720878500750019610017 | 2025-04-16T16:07:30 | DS_yq2whjjndyq5_0 | 1 | VASP | DFT-PBE | -256.473929 | [
[
-0.414384,
1.898264,
3.076049
],
[
3.060457,
-0.078923,
-1.68593
],
[
3.952731,
-2.447294,
1.727872
],
[
-0.594825,
0.410751,
-0.154213
],
[
-2.351166,
-0.669118,
-0.7097
],
[
-0.303763,
-0.374162,
-3.253335
],
[
-... | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | null | null | null | null | null | null | 4.959725 | 1.640793 | null | CO_4892343518915311877885667 | 4892343518915311877885667424165536225860968926322383166750151870102413053054549176032714667165617589039204452945920954380160507233357309985514885631130703 | 45164481090723994573838872679340337098503836780737965982407219681730202580984487475487301292471766494899986600280490294363063966535525864982533482926880 | [
[
4.45387506485,
-7.71433782578,
0
],
[
2.22693753242,
3.85716891289,
0
],
[
0,
0,
14.6149997711
]
] | [
[
2.21734,
3.79932,
1.23779
],
[
6.55458,
-3.84656,
13.28865
],
[
6.48016,
-3.76403,
8.58367
],
[
0.06174,
-0.03036,
5.97026
],
[
2.41955,
1.34448,
12.31298
],
[
2.25442,
-1.23903,
2.46066
],
[
2.27206,
-1.28319,... | [
true,
true,
true
] | Be32W16 | Be2W | A2B | [
"Be",
"W"
] | [
0.6666666666666666,
0.3333333333333333
] | [
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4
] | 48 | 2 | 3 | [
1,
1,
1
] | [
"DFT_MD_1000K/WBeC36_MD1000K_140"
] | null | data/MD/2253/MD_6281748854435351772302253.json | null | null | null | {"input": {"encut": {"value": 600, "units": "eV"}}, "hash": "6281748854435351772302253557298760168300196311393562166496400109155487061518992225597828250437023020418695408844746626192396165282036203920903677715327235", "id": "MD_6281748854435351772302253"} |
PO_1002612103967570259903525 | 10026121039675702599035259688022868776339538270574726005660426764552403722302668335523788189463565299029205794262575738336041310182574035701294542750685794 | 2025-04-16T20:04:30 | DS_yq2whjjndyq5_0 | 1 | VASP | DFT-PBE | -403.795 | [
[
0.1740741795697849,
-0.440806386824007,
-0.09029873184718303
],
[
-0.987259070317414,
0.283597935470626,
1.436961871290772
],
[
-0.4806634735282829,
0.3397993675755759,
-2.013034653553648
],
[
0.5986111167041165,
-0.01765147063855492,
-0.8733998744064575... | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | null | null | null | null | null | null | 3.302593 | 1.710829 | null | CO_8448015261530305384084692 | 8448015261530305384084692398179279267281353926717451397895078930039961469638256367637991071053978879813130712153421356264133895729617746736090106048721982 | 10537175758594838949143985793828597724689913632120299861434189055928748744912805864528000860524853839336034754456070337133893923269774445935696773639446921 | [
[
13.49370914255528,
0.8995806095036853,
0
],
[
0,
8.995806085036854,
0
],
[
0,
0,
6.360995491465272
]
] | [
[
0.09336473721357626,
0.08061482622848856,
-0.04246510328095242
],
[
2.32766590984087,
2.283376206418945,
-0.147720751413248
],
[
2.372848813331806,
0.03631067280544682,
1.665156538653858
],
[
0.01561131120616613,
2.258659094509243,
1.627267015726426
],... | [
true,
true,
true
] | W47 | 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
] | 47 | 1 | 3 | [
1,
1,
1
] | [
"gamma_surface_vacancy",
"gamma_surface_vacancy/9403_gamma_surface_vacancy"
] | null | data/MD/2253/MD_6281748854435351772302253.json | null | null | null | {"input": {"encut": {"value": 600, "units": "eV"}}, "hash": "6281748854435351772302253557298760168300196311393562166496400109155487061518992225597828250437023020418695408844746626192396165282036203920903677715327235", "id": "MD_6281748854435351772302253"} |
PO_1002636037861287288470281 | 10026360378612872884702817809390353511071837419088559011673717144416212410490417003791404583583882316848767579416395420551800738299481063235781120434957825 | 2025-04-16T20:48:22 | DS_yq2whjjndyq5_0 | 1 | VASP | DFT-PBE | -19.083123 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
0.08690639857825093,
0,
0
],
[
0,
0.34983196778900344,
0
],
[
0,
0,
1.6452031978121349
]
] | null | null | null | null | null | null | 0 | 0 | null | CO_1192877707026995695803779 | 11928777070269956958037792068948494235558504123137125307259180086889919656091864348705114993412900594996644730220317849345354994679339583314177109699866717 | 11928777070269956958037792068948494235558504123137125307259180086889919656091864348705114993412900594996644730220317849345354994679339583314177109699866717 | [
[
3.45631790161,
0,
0
],
[
0,
3.41494894028,
0
],
[
0,
0,
3.17023611069
]
] | [
[
0,
0,
0
],
[
0,
1.70747,
1.58512
],
[
1.72816,
0,
1.58512
],
[
1.72816,
1.70747,
0
]
] | [
true,
true,
true
] | Be3W | Be3W | A3B | [
"Be",
"W"
] | [
0.75,
0.25
] | [
74,
4,
4,
4
] | 4 | 2 | 3 | [
1,
1,
1
] | [
"ElasticDeform_Vol/Elastic_L12_910"
] | null | data/MD/2253/MD_6281748854435351772302253.json | null | null | null | {"input": {"encut": {"value": 600, "units": "eV"}}, "hash": "6281748854435351772302253557298760168300196311393562166496400109155487061518992225597828250437023020418695408844746626192396165282036203920903677715327235", "id": "MD_6281748854435351772302253"} |
PO_1002624667972964428304713 | 10026246679729644283047130085556703162171857476191298715167952083402158060868699719706839578724051804123967954223133479266157633131882877788246172489639121 | 2025-04-16T18:34:51 | DS_yq2whjjndyq5_0 | 1 | VASP | DFT-PBE | -129.415603 | [
[
-0.267508,
-0.006112,
0.125128
],
[
0.267508,
0.006112,
-0.125128
],
[
0.267508,
0.006112,
0.125128
],
[
-0.267508,
-0.006112,
-0.125128
],
[
-0.190941,
0.02895,
1.500126
],
[
0.190941,
-0.02895,
-1.500126
],
[
0.1... | [
[
-0.1236803092914037,
-1.2072257046381187,
0
],
[
-1.2072257046381187,
-0.5439965161673641,
0
],
[
0,
0,
0.45114327010906285
]
] | null | null | null | null | null | null | 1.512506 | 0.393864 | null | CO_1333750728958804979243789 | 13337507289588049792437891154299747739845497196715865981408611484970211604473253385776406949222931786830565673641166467158684876266118506573944824270355501 | 13102698714293389671141903528651266710147875225802505226644566467484329010454887277400812446125633842352638632362521407515209324186442761838966998374357510 | [
[
2.33728337288,
-3.59950518608,
0
],
[
2.14029288292,
4.22074556351,
0
],
[
0,
0,
14.2397193909
]
] | [
[
0,
0,
1.32934
],
[
0,
0,
12.91038
],
[
0,
0,
8.4492
],
[
0,
0,
5.79052
],
[
2.20596,
1.614,
11.96823
],
[
2.27162,
-0.99275,
2.27149
],
[
2.27162,
-0.99275,
4.84837
],
[
2.20596,
1.614,
9.39... | [
true,
true,
true
] | Be16W8 | Be2W | A2B | [
"Be",
"W"
] | [
0.6666666666666666,
0.3333333333333333
] | [
74,
74,
74,
74,
74,
74,
74,
74,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4
] | 24 | 2 | 3 | [
1,
1,
1
] | [
"ElasticDeform_Shear/Elastic_C36_24"
] | null | data/MD/2253/MD_6281748854435351772302253.json | null | null | null | {"input": {"encut": {"value": 600, "units": "eV"}}, "hash": "6281748854435351772302253557298760168300196311393562166496400109155487061518992225597828250437023020418695408844746626192396165282036203920903677715327235", "id": "MD_6281748854435351772302253"} |
PO_1002722926148825981751282 | 10027229261488259817512829326270922564304046766564222154200032537872886598855897173928940696422311213394909915225833275242946218508402567832185649842471386 | 2025-04-16T16:50:04 | DS_yq2whjjndyq5_0 | 1 | VASP | DFT-PBE | -12.742724 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-0.5825417047553513,
0,
0
],
[
0,
-1.7250865254917591,
0
],
[
0,
0,
-0.5900526120072567
]
] | null | null | null | null | null | null | 0 | 0 | null | CO_2784132876592832980407426 | 2784132876592832980407426368324818398871205535812820295483279398650958811531216074952397058854789752803756917543052148645742928811173536417024287644413183 | 4598705912365980830886851399331923459428530519753435940525742237898084556446862351348646178030779572747998900919229326770145328752999668275628250269153743 | [
[
3.20042896271,
0,
0
],
[
0,
3.48809289932,
0
],
[
0,
0,
3.06512403488
]
] | [
[
0,
0,
0
],
[
1.60021,
1.74405,
0
],
[
1.60021,
0,
1.53256
],
[
0,
1.74405,
1.53256
]
] | [
true,
true,
true
] | Be4 | Be | A | [
"Be"
] | [
1
] | [
4,
4,
4,
4
] | 4 | 1 | 3 | [
1,
1,
1
] | [
"Elast_FCC_Vol/Elastic_FCC_832"
] | null | data/MD/2253/MD_6281748854435351772302253.json | null | null | null | {"input": {"encut": {"value": 600, "units": "eV"}}, "hash": "6281748854435351772302253557298760168300196311393562166496400109155487061518992225597828250437023020418695408844746626192396165282036203920903677715327235", "id": "MD_6281748854435351772302253"} |
PO_1002718118797265059920352 | 10027181187972650599203528490135613611921916822415679324834450174241858199196235695253885463820919961864763521752904393106406856639614696394500857686431360 | 2025-04-16T17:59:02 | DS_yq2whjjndyq5_0 | 1 | VASP | DFT-PBE | -100.255 | [
[
-0.3167916527282347,
1.406119492704376,
0.4272974565983906
],
[
0.472661690713915,
6.165157865070649,
-0.7864871964141033
],
[
1.145232286605282,
-5.038760406152034,
-0.4558547220475944
],
[
0.1771525492024197,
-3.719303419509081,
0.3323510305922976
],... | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | null | null | null | null | null | null | 8.112423 | 3.904236 | null | CO_2859756083053310394754428 | 2859756083053310394754428394808466492738626209959806826166022334378739903097778011338216689594585939506252079058412104195354851844462546866651367655460320 | 3829684646045056652072076029677315466633064183960949155450962981425435714857616545829086306352354652261491729976062826467506582953634129678769025485755587 | [
[
13.49370914255528,
2.698741828511056,
1.590248872866318
],
[
0,
4.497903047518427,
0
],
[
0,
0,
3.180497745732636
]
] | [
[
-0.05043675389686065,
0.3448737666457474,
-0.02377672183704471
],
[
2.337574270606413,
1.849282302879842,
0.208306816094268
],
[
2.28284950637825,
0.07253595560429632,
1.776982987293829
],
[
0.06036612466402688,
2.884411312856311,
1.538336578855454
],
... | [
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
] | [
"gamma_surface",
"gamma_surface/3695_gamma_surface"
] | null | data/MD/2253/MD_6281748854435351772302253.json | null | null | null | {"input": {"encut": {"value": 600, "units": "eV"}}, "hash": "6281748854435351772302253557298760168300196311393562166496400109155487061518992225597828250437023020418695408844746626192396165282036203920903677715327235", "id": "MD_6281748854435351772302253"} |
PO_1002716684826848213200993 | 10027166848268482132009934449363161071124091785294296498893917102357038633507601166995467014132863172915498151414845482235439314644990795002675947479716712 | 2025-04-16T21:27:46 | DS_yq2whjjndyq5_0 | 1 | VASP | DFT-PBE | -19.241539 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-0.28465725568525285,
0.5110701213397708,
0.2032304652138886
],
[
0.5110701213397708,
-0.2513602400457646,
0.538450498403378
],
[
0.2032304652138886,
0.538450498403378,
-0.31488850445719846
]
] | null | null | null | null | null | null | 0 | 0 | null | CO_1023067264657709198921777 | 10230672646577091989217775402391946149735611853526682215954579700584417654280825252290087694483993446609540317431810284370689449009368413863913525164729615 | 10230672646577091989217775402391946149735611853526682215954579700584417654280825252290087694483993446609540317431810284370689449009368413863913525164729615 | [
[
3.43184995651,
-0.187223002315,
-0.0790050029755
],
[
0,
3.43184995651,
-0.199934005737
],
[
0,
0,
3.43184995651
]
] | [
[
0,
0,
0
],
[
0,
1.71592,
1.61596
],
[
1.71592,
-0.09361,
1.67642
],
[
1.71592,
1.62231,
-0.13947
]
] | [
true,
true,
true
] | Be3W | Be3W | A3B | [
"Be",
"W"
] | [
0.75,
0.25
] | [
74,
4,
4,
4
] | 4 | 2 | 3 | [
1,
1,
1
] | [
"ElasticDeform_Shear/Elastic_L12_329"
] | null | data/MD/2253/MD_6281748854435351772302253.json | null | null | null | {"input": {"encut": {"value": 600, "units": "eV"}}, "hash": "6281748854435351772302253557298760168300196311393562166496400109155487061518992225597828250437023020418695408844746626192396165282036203920903677715327235", "id": "MD_6281748854435351772302253"} |
PO_1002722839442282456354033 | 10027228394422824563540339816098441328883829460433752684408412996674356718650199770981451663243523542528943897439851139240049547399609110064189131462578348 | 2025-04-16T18:13:42 | DS_yq2whjjndyq5_0 | 1 | VASP | DFT-PBE | -105.403 | [
[
1.743144702819835,
-0.4365109875089447,
1.42010754524671
],
[
0.1768230697319322,
0.07598129843686172,
0.021140445807357
],
[
0.1767435555280176,
0.07598478568475137,
0.02115270769101208
],
[
1.743112093146884,
-0.4364814621390963,
1.420114236560705
],... | [
[
444.0671463828665,
-46.415794010817216,
288.5331080222438
],
[
-46.415794010817216,
46.06427221684747,
106.78036227652336
],
[
288.5331080222438,
106.78036227652336,
26.595444875936117
]
] | null | null | null | null | null | null | 2.290371 | 0.870632 | null | CO_1087696230367568653145231 | 10876962303675686531452314538171472207076741878463240782074663502623370744618792591303753713106505464732579220484339618860945563191174304953484872602657585 | 5857212658823688739420843384132506776582457827734538227266430475735498025141441718038287851555306278284393612300609086678859388853098589410765333216164945 | [
[
13.4937197525561,
0.4497906547518697,
2.544400196586264
],
[
0,
4.497906587518701,
0
],
[
0,
0,
3.180500245732829
]
] | [
[
0,
0,
0
],
[
2.24895329375935,
2.24895329375935,
0
],
[
2.24895329375935,
-1.387778780781446e-17,
1.590250122866414
],
[
0,
2.24895329375935,
1.590250122866414
],
[
4.4979065875187,
-2.775557561562891e-17,
0
],
[
6.746859871278049... | [
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
] | [
"gamma_surface",
"gamma_surface/2720_gamma_surface"
] | null | data/MD/2253/MD_6281748854435351772302253.json | null | null | null | {"input": {"encut": {"value": 600, "units": "eV"}}, "hash": "6281748854435351772302253557298760168300196311393562166496400109155487061518992225597828250437023020418695408844746626192396165282036203920903677715327235", "id": "MD_6281748854435351772302253"} |
PO_1002790955154974253652107 | 10027909551549742536521076161495500379842856944707911110228541753521749780694982089537250270145732588211165808878452670567871087304409199732158272323712247 | 2025-04-16T15:45:03 | DS_yq2whjjndyq5_0 | 1 | VASP | DFT-PBE | -103.603 | [
[
1.174822012378582,
-0.2122054332928004,
0.1298150968279381
],
[
-0.2188125990989543,
-0.2775335117477881,
-0.5762331239787083
],
[
-1.066609186680288,
0.1243758611168229,
-0.09074981370262569
],
[
0.972326512722553,
-2.014753458830031,
0.1786217880994674... | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | null | null | null | null | null | null | 2.636957 | 1.561633 | null | CO_5002184529450979867797142 | 5002184529450979867797142664855036892858171497114481688345029926831342259840325349399656514951901963594209245002900127591826612042894102184503953836234471 | 12583689887070018519785090789987180669778891893266207530190695135381899002983718544687938436930198882377171026398544508413166181488344515623768780559697900 | [
[
13.49370914255528,
1.79916120900737,
0
],
[
0,
4.497903047518427,
0
],
[
0,
0,
3.180497745732636
]
] | [
[
0.09066905700530176,
-0.04934704381266712,
0.0007184700555106637
],
[
2.345346391206905,
2.244748873434507,
0.05792704447557788
],
[
2.37569760355191,
0.001771330136857097,
1.615196054793795
],
[
0.08131053628224072,
2.28460430651383,
1.592911373072029
... | [
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
] | [
"gamma_surface",
"gamma_surface/3045_gamma_surface"
] | null | data/MD/2253/MD_6281748854435351772302253.json | null | null | null | {"input": {"encut": {"value": 600, "units": "eV"}}, "hash": "6281748854435351772302253557298760168300196311393562166496400109155487061518992225597828250437023020418695408844746626192396165282036203920903677715327235", "id": "MD_6281748854435351772302253"} |
PO_1002706627871760041582303 | 1002706627871760041582303757566531493098851779420336960830631401826036565484178690861315116439063845109199297742670810472691841196573633981194756141072354 | 2025-04-16T16:55:04 | DS_yq2whjjndyq5_0 | 1 | VASP | DFT-PBE | -231.005029 | [
[
0.517598,
-0.628621,
0.843207
],
[
0.15217,
-0.76447,
0.101394
],
[
0.056994,
-0.36643,
0.075182
],
[
0.439077,
0.613663,
-0.070595
],
[
-0.296357,
0.433681,
0.848915
],
[
0.246969,
-0.205949,
-0.099065
],
[
0.3152... | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | null | null | null | null | null | null | 1.79614 | 0.665349 | null | CO_7523625631343660247141530 | 752362563134366024714153099000908350334879367031518510143476836815007504227724053025701939146609546978795846046449249452098656255537954125659253794284597 | 7516996238705757968539281505335353472625169553478014833364263702160994671844941992081399377411782323218883664022341142710787352916920377109399239000401637 | [
[
10.2955503464,
0,
0
],
[
0,
6.86369991302,
0
],
[
0,
0,
6.86369991302
]
] | [
[
10.27506,
0.02531,
6.84006
],
[
0.00213,
0.03936,
3.41663
],
[
0.00151,
3.45039,
6.83351
],
[
10.29037,
3.38867,
3.44591
],
[
3.4678,
6.84587,
6.8468
],
[
3.43783,
6.84589,
3.43948
],
[
3.40423,
3.38244,
6.... | [
true,
true,
true
] | Be36W12 | Be3W | A3B | [
"Be",
"W"
] | [
0.75,
0.25
] | [
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4
] | 48 | 2 | 3 | [
1,
1,
1
] | [
"DFT_MD_300K/WBeL12_MD300K_693"
] | null | data/MD/2253/MD_6281748854435351772302253.json | null | null | null | {"input": {"encut": {"value": 600, "units": "eV"}}, "hash": "6281748854435351772302253557298760168300196311393562166496400109155487061518992225597828250437023020418695408844746626192396165282036203920903677715327235", "id": "MD_6281748854435351772302253"} |
PO_1002716671989752624443903 | 10027166719897526244439034226063330699357529402052917057224302905138583285636216847523586889857524169273496660379407328078670900075818933205164700690907756 | 2025-04-16T18:22:53 | DS_yq2whjjndyq5_0 | 1 | VASP | DFT-PBE | -31.082312 | [
[
0.879349,
-0.235031,
-0.530123
],
[
-0.879349,
0.235031,
0.530123
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
0.5010534354190971,
-1.3684537469441023,
-0.8193434375197195
],
[
-1.3684537469441023,
0.5340561639032999,
1.7705939926794867
],
[
-0.8193434375197195,
1.7705939926794867,
1.9107782876468247
]
] | null | null | null | null | null | null | 1.05334 | 0.351113 | null | CO_8141867836215812500735123 | 8141867836215812500735123884361721736888290369160603581619942670555106994541017207644793212004496838730582177189837222956312488472880255524351577885611257 | 2218852683859800879590282325430179081161433224189229689219895374418703601996357101857004105925520951977227503976924812815267911540328295435549201145117820 | [
[
0,
2.8809709549,
2.76682496071
],
[
3.10545802116,
0,
3.17566609383
],
[
3.24500703812,
3.42866396904,
0
]
] | [
[
0.79381,
0.7887,
0.74281
],
[
5.55666,
5.52093,
5.19968
],
[
3.17523,
3.15482,
2.97125
],
[
3.17523,
1.71433,
1.58783
],
[
1.6225,
3.15482,
1.38341
],
[
1.55273,
1.44049,
2.97125
]
] | [
true,
true,
true
] | Be4W2 | Be2W | A2B | [
"Be",
"W"
] | [
0.6666666666666666,
0.3333333333333333
] | [
74,
74,
4,
4,
4,
4
] | 6 | 2 | 3 | [
1,
1,
1
] | [
"ElasticDeform_Shear/Elastic_C15_111"
] | null | data/MD/2253/MD_6281748854435351772302253.json | null | null | null | {"input": {"encut": {"value": 600, "units": "eV"}}, "hash": "6281748854435351772302253557298760168300196311393562166496400109155487061518992225597828250437023020418695408844746626192396165282036203920903677715327235", "id": "MD_6281748854435351772302253"} |
PO_1002819530109911115836318 | 10028195301099111158363183972626179999301033978301901024491534557324812870145968705440802176954831279404819436087761719496502105864652215745759048329360124 | 2025-04-16T15:45:10 | DS_yq2whjjndyq5_0 | 1 | VASP | DFT-PBE | -106.105 | [
[
0.6278088042164987,
-1.174339155085739,
-0.1497256785953844
],
[
-0.5144380976166412,
-0.2007917398042487,
0.397098051824929
],
[
-0.6481600342732934,
0.3800933638996842,
-0.01920892144092648
],
[
-0.206919206009258,
-0.3922613734759474,
-0.2726656501961... | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | null | null | null | null | null | null | 1.340013 | 0.777681 | null | CO_5414042707194566558463596 | 541404270719456655846359695634688748136047550932756410778221539227851173387019509082509071038211930125355570588477825090667551450282808014653647283556548 | 11954872785946872298087178049229879846964624664925663696368748597440931658592119983869393595078039528870504823092757953295034821673277926927420635237687328 | [
[
15.58119319383914,
0.5508783725621414,
0
],
[
0,
2.754391842810706,
0
],
[
0,
0,
4.497903047518427
]
] | [
[
0.03398838262602132,
0.01201498092830531,
0.01534380118549768
],
[
5.238311524724105,
0.9315129619708534,
-0.01504162116215055
],
[
2.670817406353551,
1.822286810794108,
0.01216980094026706
],
[
3.923799663161868,
0.02675611206723932,
2.265185145013461
... | [
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
] | [
"gamma_surface",
"gamma_surface/5244_gamma_surface"
] | null | data/MD/2253/MD_6281748854435351772302253.json | null | null | null | {"input": {"encut": {"value": 600, "units": "eV"}}, "hash": "6281748854435351772302253557298760168300196311393562166496400109155487061518992225597828250437023020418695408844746626192396165282036203920903677715327235", "id": "MD_6281748854435351772302253"} |
PO_1003008641634224812231222 | 10030086416342248122312223947808180701125080800959516378944361472795772693993841346986826247912973346121575457762093213240352198557289492066079305566101811 | 2025-04-16T18:49:39 | DS_yq2whjjndyq5_0 | 1 | VASP | DFT-PBE | -98.9704 | [
[
3.555768551998227,
-3.335580298857932,
8.620530858732142
],
[
0.2939304654790368,
-0.3842575106785548,
0.3188308690778128
],
[
2.196269121422062,
0.40398224438895,
-3.324934940838828
],
[
1.221338563458273,
0.136909275836032,
-0.8150366439396304
],
[... | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | null | null | null | null | null | null | 10.6199 | 3.66322 | null | CO_1821847308989406564274830 | 1821847308989406564274830460282888243742719109972658506004594438762334727909227264930124988831296313457750118399162384274090544170346015954262464125800139 | 4451578752170974639567243160158030849195596407760591351976508800386480262148033672354503836706428318718872569779941380532415930394896053435931382372828274 | [
[
15.58119319383914,
0.2754391812810703,
1.79916120900737
],
[
0,
2.754391842810706,
0
],
[
0,
0,
4.497903047518427
]
] | [
[
-0.1745141534833685,
0.220890737066531,
-1.158346689496553
],
[
5.128705856255716,
0.9714812350588948,
0.1212715593697222
],
[
2.494206132708154,
1.865280374115891,
-0.1196593092451559
],
[
3.752958379962273,
0.03395603262352188,
2.295292517339626
],
... | [
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
] | [
"gamma_surface",
"gamma_surface/5131_gamma_surface"
] | null | data/MD/2253/MD_6281748854435351772302253.json | null | null | null | {"input": {"encut": {"value": 600, "units": "eV"}}, "hash": "6281748854435351772302253557298760168300196311393562166496400109155487061518992225597828250437023020418695408844746626192396165282036203920903677715327235", "id": "MD_6281748854435351772302253"} |
PO_1003027726390539490236577 | 10030277263905394902365774175684310625988030604701020178334493417122299091782692356873355367127018877333891797812309363759747815551633716456122819021370486 | 2025-04-16T21:44:51 | DS_yq2whjjndyq5_0 | 1 | VASP | DFT-PBE | -18.454729 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-2.018050293597194,
0,
0
],
[
0,
-1.3314875977498724,
0
],
[
0,
0,
-2.031152968874978
]
] | null | null | null | null | null | null | 0 | 0 | null | CO_5369504264101359795507716 | 5369504264101359795507716892931248104852930872228683237250191215646719339654816227073095960201525703573128774101381289516099580692549385986773099332012621 | 5369504264101359795507716892931248104852930872228683237250191215646719339654816227073095960201525703573128774101381289516099580692549385986773099332012621 | [
[
3.76051998138,
0,
0
],
[
0,
3.49839496613,
0
],
[
0,
0,
3.76460504532
]
] | [
[
0,
0,
0
],
[
0,
1.7492,
1.8823
],
[
1.88026,
0,
1.8823
],
[
1.88026,
1.7492,
0
]
] | [
true,
true,
true
] | Be3W | Be3W | A3B | [
"Be",
"W"
] | [
0.75,
0.25
] | [
74,
4,
4,
4
] | 4 | 2 | 3 | [
1,
1,
1
] | [
"ElasticDeform_Vol/Elastic_L12_880"
] | null | data/MD/2253/MD_6281748854435351772302253.json | null | null | null | {"input": {"encut": {"value": 600, "units": "eV"}}, "hash": "6281748854435351772302253557298760168300196311393562166496400109155487061518992225597828250437023020418695408844746626192396165282036203920903677715327235", "id": "MD_6281748854435351772302253"} |
PO_1003140906564270704788112 | 10031409065642707047881129487108139147185881073444181575633108181621894318134299200454280505804789175414304266183347106791879125560693236284043036937596277 | 2025-04-16T15:46:01 | DS_yq2whjjndyq5_0 | 1 | VASP | DFT-PBE | -406.209 | [
[
-0.2034082317996918,
-0.9845846384505299,
-1.670123111973355
],
[
-1.345416941290608,
0.4695773129205815,
0.9314137545485872
],
[
-1.568293456735007,
0.3240474047934053,
-0.06239053228668822
],
[
-0.3902439162956246,
1.3516127676593,
1.731877482329226
... | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | null | null | null | null | null | null | 3.722736 | 1.902936 | null | CO_9413589349501768768717194 | 9413589349501768768717194226600378119364070898851616795751493077626732839845943799484353221396009813946316408764645647510825558016779046365722156077940949 | 11604279572685327081372727933076693802019043117821273836478968050520329400540068751386445421083822889785543026761793040528772928678568174009874326250439627 | [
[
13.49370914255528,
0,
0.6360995491465272
],
[
0,
8.995806085036854,
0
],
[
0,
0,
6.360995491465272
]
] | [
[
0.02350623181614602,
0.005718950441859384,
-0.3022812233549487
],
[
2.280087776164872,
2.229447262252269,
-0.4386147538883937
],
[
2.673383566551818,
0.0307277023740936,
1.134799707677259
],
[
0.07345092567498897,
2.159542896851296,
1.064591992252848
]... | [
true,
true,
true
] | W47 | 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
] | 47 | 1 | 3 | [
1,
1,
1
] | [
"gamma_surface_vacancy",
"gamma_surface_vacancy/9359_gamma_surface_vacancy"
] | null | data/MD/2253/MD_6281748854435351772302253.json | null | null | null | {"input": {"encut": {"value": 600, "units": "eV"}}, "hash": "6281748854435351772302253557298760168300196311393562166496400109155487061518992225597828250437023020418695408844746626192396165282036203920903677715327235", "id": "MD_6281748854435351772302253"} |
PO_1003195025122302486187329 | 10031950251223024861873295601499248444873236468128777395532234502778749692428325665031102133305883247068749813602311161643508469153274635262493372301133573 | 2025-04-16T22:04:30 | DS_yq2whjjndyq5_0 | 1 | VASP | DFT-PBE | -8.74498 | [
[
0,
0,
0
]
] | [
[
798.9880662225676,
34.830928922265294,
589.3956931717574
],
[
34.830928922265294,
1645.617571603002,
398.61585277727204
],
[
589.3956931717574,
398.61585277727204,
2398.611957076936
]
] | null | null | null | null | null | null | 0 | 0 | null | CO_1088243985849806722306999 | 10882439858498067223069991449234313477371220613943421725234782618795736173555329768379475770102413991845513007865492073633337854174241298235479219289468293 | 10882439858498067223069991449234313477371220613943421725234782618795736173555329768379475770102413991845513007865492073633337854174241298235479219289468293 | [
[
3.232047529715492,
0,
0
],
[
0.01204288093046093,
3.098301469381961,
0
],
[
1.532861968432473,
1.487560754932396,
1.499144275827365
]
] | [
[
0,
0,
0
]
] | [
true,
true,
true
] | W | W | A | [
"W"
] | [
1
] | [
74
] | 1 | 1 | 3 | [
1,
1,
1
] | [
"slice_sample",
"slice_sample/798_slice_sample"
] | null | data/MD/2253/MD_6281748854435351772302253.json | null | null | null | {"input": {"encut": {"value": 600, "units": "eV"}}, "hash": "6281748854435351772302253557298760168300196311393562166496400109155487061518992225597828250437023020418695408844746626192396165282036203920903677715327235", "id": "MD_6281748854435351772302253"} |
PO_1003234769013729586438938 | 10032347690137295864389380435552805348670863195213784430697947853213279895696339886842912244915132552364099733920861435764184720111661985018163846428152924 | 2025-04-16T18:40:27 | DS_yq2whjjndyq5_0 | 1 | VASP | DFT-PBE | -147.001887 | [
[
1.508459,
0.055214,
-1.253615
],
[
0.629219,
-1.081024,
0.145216
],
[
0.852634,
0.180359,
-0.100906
],
[
0.548207,
-0.337184,
1.237762
],
[
-0.609647,
-0.148841,
0.295318
],
[
1.107804,
-0.485994,
-0.819125
],
[
-1... | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | null | null | null | null | null | null | 2.688806 | 1.359878 | null | CO_2022172857392302022648392 | 202217285739230202264839246086367767907636008542531117893436958727619853110490892787213472799857058262245707651479916320274308267881194623267374236428542 | 11992823011161021986117601094577104594556156069256574365572686379647725568941769883405276070888770124297755360702855024408935321343328165128657504796704687 | [
[
4.5720000267,
0,
0
],
[
0,
7.91893625259,
0
],
[
0,
0,
11.1990671158
]
] | [
[
4.14482,
0.23187,
0.27407
],
[
0.61467,
2.37076,
11.12208
],
[
4.25737,
1.38674,
1.9627
],
[
4.30928,
7.87928,
3.63655
],
[
1.29026,
1.79639,
4.18027
],
[
0.01751,
1.25072,
5.76159
],
[
0.36537,
7.88695,
7.... | [
true,
true,
true
] | Be48 | Be | A | [
"Be"
] | [
1
] | [
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4
] | 48 | 1 | 3 | [
1,
1,
1
] | [
"DFTMD_1000K/Be_171"
] | null | data/MD/2253/MD_6281748854435351772302253.json | null | null | null | {"input": {"encut": {"value": 600, "units": "eV"}}, "hash": "6281748854435351772302253557298760168300196311393562166496400109155487061518992225597828250437023020418695408844746626192396165282036203920903677715327235", "id": "MD_6281748854435351772302253"} |
PO_1003285298994688141823918 | 1003285298994688141823918353806909903048179857836152286321485710456909563359793300385421420616580685164078020380506038514302468265219308563660601512113890 | 2025-04-16T20:22:27 | DS_yq2whjjndyq5_0 | 1 | VASP | DFT-PBE | -6.083875 | [
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-0.2371528176526991,
1.020446359517868,
-0.9700419915152465
],
[
1.020446359517868,
-0.5603152538524422,
-0.7878046550009925
],
[
-0.9700419915152465,
-0.7878046550009925,
-0.7682158034395904
]
] | null | null | null | null | null | null | 0 | 0 | null | CO_2779521070389442013318652 | 2779521070389442013318652895540071138761117295824802730969333147209302135432257693041536878783684938121432708312876432854432722974553396401812303003499673 | 2779521070389442013318652895540071138761117295824802730969333147209302135432257693041536878783684938121432708312876432854432722974553396401812303003499673 | [
[
2.53825998306,
-0.247253000736,
0.194792002439
],
[
0,
2.53825998306,
0.141338005662
],
[
0,
0,
2.53825998306
]
] | [
[
0,
0,
0
],
[
1.26913,
1.1455,
1.4372
]
] | [
true,
true,
true
] | Be2 | Be | A | [
"Be"
] | [
1
] | [
4,
4
] | 2 | 1 | 3 | [
1,
1,
1
] | [
"Elast_BCC_Shear/Elastic_BCC_737"
] | null | data/MD/2253/MD_6281748854435351772302253.json | null | null | null | {"input": {"encut": {"value": 600, "units": "eV"}}, "hash": "6281748854435351772302253557298760168300196311393562166496400109155487061518992225597828250437023020418695408844746626192396165282036203920903677715327235", "id": "MD_6281748854435351772302253"} |
PO_1003289640770337891069020 | 1003289640770337891069020440933061391439426068543197661117752042499574527689611240623944650850518716089754169612060435232436209274919648194197356216374825 | 2025-04-16T19:57:50 | DS_yq2whjjndyq5_0 | 1 | VASP | DFT-PBE | -466.859 | [
[
-0.8061276473630224,
0.445665993496404,
0.3807504386130197
],
[
0.9573425843447557,
0.4598580930762094,
-0.319091614700196
],
[
0.868308442360759,
1.45511203613039,
-0.4359822193822636
],
[
0.2285583819807017,
-0.2542405862431748,
0.4650757871206688
],... | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | null | null | null | null | null | null | 2.267063 | 1.099336 | null | CO_3846719531554884919734591 | 3846719531554884919734591560003499392816575773836612790076853912313021798393185375191112487255043677503459005943302164613759732081645517130150162946378518 | 2665501802181027066216961537568258256772520841654727366808194735764804109999612281756509553159087268354602360490882063981709369995761612772445209258021528 | [
[
9.519906743220362,
1.328668182405732e-7,
5.753578073852857e-8
],
[
1.328668187550152e-7,
9.519906548245165,
-2.345306491009184e-7
],
[
5.753578112371097e-8,
-2.345306498341475e-7,
9.519906482100183
]
] | [
[
1.625656035601957,
1.557070990302918,
1.5812843721737
],
[
-0.06299736486732259,
-0.03705191286271677,
3.166678134664901
],
[
1.534786828581192,
1.511154886755333,
4.801420690968904
],
[
-0.01309240101154928,
-0.004033410311630641,
6.365421631807245
],... | [
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",
"vacancy/2265_vacancy"
] | null | data/MD/2253/MD_6281748854435351772302253.json | null | null | null | {"input": {"encut": {"value": 600, "units": "eV"}}, "hash": "6281748854435351772302253557298760168300196311393562166496400109155487061518992225597828250437023020418695408844746626192396165282036203920903677715327235", "id": "MD_6281748854435351772302253"} |
PO_4927801502913068331074515 | 4927801502913068331074515307520040008122407373369770882527227489307801038624177979768333919722407689119482415734373615966562252486426456035370585102590258 | 2025-04-16T21:13:40 | DS_yq2whjjndyq5_0 | 1 | VASP | DFT-PBE | -12.877014 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-0.44678326390917716,
-0.534349390002034,
0.39398839791134216
],
[
-0.534349390002034,
-0.4864981737224461,
-0.37992315709616425
],
[
0.39398839791134216,
-0.37992315709616425,
-0.5193895536838431
]
] | null | null | null | null | null | null | 0 | 0 | null | CO_1040684565897443075400369 | 10406845658974430754003691777672303806753014246179930233052868959691811615584435936636785795675331161818865292940465306582898228984365026217163870195764606 | 6767965164636723122530775483907606134374306646909079047186706105131661088853434868157284928341504208085258256097852575430670836038129217740360443218899150 | [
[
3.16570997238,
0.161220997572,
-0.0964919999242
],
[
0,
3.16570997238,
0.100901000202
],
[
0,
0,
3.16570997238
]
] | [
[
0,
0,
0
],
[
1.58285,
1.66347,
0.0022
],
[
1.58285,
0.08061,
1.53461
],
[
0,
1.58285,
1.63331
]
] | [
true,
true,
true
] | Be4 | Be | A | [
"Be"
] | [
1
] | [
4,
4,
4,
4
] | 4 | 1 | 3 | [
1,
1,
1
] | [
"Elast_FCC_Shear/Elastic_FCC_141"
] | null | data/MD/2253/MD_6281748854435351772302253.json | null | null | null | {"input": {"encut": {"value": 600, "units": "eV"}}, "hash": "6281748854435351772302253557298760168300196311393562166496400109155487061518992225597828250437023020418695408844746626192396165282036203920903677715327235", "id": "MD_6281748854435351772302253"} |
PO_4933398655689367404439838 | 4933398655689367404439838373649030374269716934916851621191603523481030636180825248879851391354909193191866277207955398550752616344373172992688300063298153 | 2025-04-16T20:15:40 | DS_yq2whjjndyq5_0 | 1 | VASP | DFT-PBE | -11.648774 | [
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
0.2643531895931158,
0,
0
],
[
0,
-0.6162736287507311,
0
],
[
0,
0,
-0.25581798827856167
]
] | null | null | null | null | null | null | 0 | 0 | null | CO_6102448215183570930253924 | 6102448215183570930253924969036582337764247571647020003645747973906441562547387152009875632764676590665616157785634119605810606633966717461004826572652856 | 6102448215183570930253924969036582337764247571647020003645747973906441562547387152009875632764676590665616157785634119605810606633966717461004826572652856 | [
[
3.10329008102,
0,
0
],
[
0,
2.74732089043,
0
],
[
0,
0,
2.85164499283
]
] | [
[
0,
0,
0
],
[
1.55164,
1.37366,
1.42582
]
] | [
true,
true,
true
] | BeW | BeW | AB | [
"Be",
"W"
] | [
0.5,
0.5
] | [
74,
4
] | 2 | 2 | 3 | [
1,
1,
1
] | [
"ElasticDeform_Vol/Elastic_B2_342"
] | null | data/MD/2253/MD_6281748854435351772302253.json | null | null | null | {"input": {"encut": {"value": 600, "units": "eV"}}, "hash": "6281748854435351772302253557298760168300196311393562166496400109155487061518992225597828250437023020418695408844746626192396165282036203920903677715327235", "id": "MD_6281748854435351772302253"} |
PO_4933335593863849522039652 | 4933335593863849522039652170967222585783786622006097408357771219008223832127440459738396487922375715301556804759555138288336881672771395540574138929900062 | 2025-04-16T16:04:57 | DS_yq2whjjndyq5_0 | 1 | VASP | DFT-PBE | -103.684 | [
[
-2.45988996888419,
-1.265734466171853,
-0.2095344498248874
],
[
0.7607677574001449,
0.6401434727320242,
1.084094583196071
],
[
1.259493774459525,
-1.427616039656614,
0.8860489371593803
],
[
-2.988580565420206,
1.081735719616041,
-0.1406103525871085
],
... | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | null | null | null | null | null | null | 3.52804 | 2.421264 | null | CO_2943337565900363089019391 | 2943337565900363089019391471910937144231528770085255346644209094439350107301122052763811161641557483980701061060093547920270029194604890807834225481179345 | 5685267367373779279164371472742533728104386043321187006393729205303106215598746084204786384383550425241021151258872439654555491793639198531528685030061060 | [
[
13.49370914255528,
3.148532123262898,
0.9541493237197908
],
[
0,
4.497903047518427,
0
],
[
0,
0,
3.180497745732636
]
] | [
[
0.1831480241504413,
0.02886433223012529,
0.07111789549473363
],
[
2.263844784909901,
2.223281211775865,
-0.02953155228167623
],
[
2.254026724151335,
0.04748606366888347,
1.556972090295276
],
[
0.1861807243847548,
2.19018078921845,
1.6654897086796
],
... | [
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
] | [
"gamma_surface",
"gamma_surface/4506_gamma_surface"
] | null | data/MD/2253/MD_6281748854435351772302253.json | null | null | null | {"input": {"encut": {"value": 600, "units": "eV"}}, "hash": "6281748854435351772302253557298760168300196311393562166496400109155487061518992225597828250437023020418695408844746626192396165282036203920903677715327235", "id": "MD_6281748854435351772302253"} |
PO_4933364413101293576214740 | 4933364413101293576214740643500954584213269298137065631120219175331239197660692905898609959417763377513834307701454275118635108993094703689918716656774745 | 2025-04-16T16:33:27 | DS_yq2whjjndyq5_0 | 1 | VASP | DFT-PBE | -6.213748 | [
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
0.551231923206453,
0,
0
],
[
0,
0.6607651030829472,
0
],
[
0,
0,
0.6772630969101207
]
] | null | null | null | null | null | null | 0 | 0 | null | CO_6545854381315128266965710 | 65458543813151282669657104030003251927794282068402628275132505955882216965423015893941099791020942203990836752553429895395055712766324136631653305065438 | 65458543813151282669657104030003251927794282068402628275132505955882216965423015893941099791020942203990836752553429895395055712766324136631653305065438 | [
[
2.56886696815,
0,
0
],
[
0,
2.31807899475,
0
],
[
0,
0,
2.33026003838
]
] | [
[
0,
0,
0
],
[
1.28443,
1.15904,
1.16513
]
] | [
true,
true,
true
] | Be2 | Be | A | [
"Be"
] | [
1
] | [
4,
4
] | 2 | 1 | 3 | [
1,
1,
1
] | [
"Elast_BCC_Vol/Elastic_BCC_672"
] | null | data/MD/2253/MD_6281748854435351772302253.json | null | null | null | {"input": {"encut": {"value": 600, "units": "eV"}}, "hash": "6281748854435351772302253557298760168300196311393562166496400109155487061518992225597828250437023020418695408844746626192396165282036203920903677715327235", "id": "MD_6281748854435351772302253"} |
PO_4935385083559157831250826 | 4935385083559157831250826783396684602655177488509887198828806778226500536832636420380630148162163640256650923938568730734821770394822009822554255808409007 | 2025-04-16T16:26:41 | DS_yq2whjjndyq5_0 | 1 | VASP | DFT-PBE | -6.054983 | [
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
1.6937643233397006,
0,
0
],
[
0,
1.6937643233397006,
0
],
[
0,
0,
1.6937643233397006
]
] | null | null | null | null | null | null | 0 | 0 | null | CO_7235507975427264395859583 | 7235507975427264395859583052203432068129846796166885430634115555650470572314811154265623937166687340858136697750973512787323718362956347104581689977572829 | 7235507975427264395859583052203432068129846796166885430634115555650470572314811154265623937166687340858136697750973512787323718362956347104581689977572829 | [
[
2.33172011375,
0,
0
],
[
0,
2.33172011375,
0
],
[
0,
0,
2.33172011375
]
] | [
[
0,
0,
0
],
[
1.16586,
1.16586,
1.16586
]
] | [
true,
true,
true
] | Be2 | Be | A | [
"Be"
] | [
1
] | [
4,
4
] | 2 | 1 | 3 | [
1,
1,
1
] | [
"EOS_BCC/EOS_BCC_55"
] | null | data/MD/2253/MD_6281748854435351772302253.json | null | null | null | {"input": {"encut": {"value": 600, "units": "eV"}}, "hash": "6281748854435351772302253557298760168300196311393562166496400109155487061518992225597828250437023020418695408844746626192396165282036203920903677715327235", "id": "MD_6281748854435351772302253"} |
PO_4934443449232676727956933 | 4934443449232676727956933004760070055198716684243689294628350860261306946948191958087450358501164807749692844664504231687767550463997321133642429754778164 | 2025-04-16T15:45:59 | DS_yq2whjjndyq5_0 | 1 | VASP | DFT-PBE | -12.494217 | [
[
0,
-0.826282,
0
],
[
0,
0.826282,
0
],
[
0,
-0.826282,
0
],
[
0,
0.826282,
0
]
] | [
[
-1.0736601556082324,
0,
0
],
[
0,
2.181900019396413,
0
],
[
0,
0,
1.8908350431972551
]
] | null | null | null | null | null | null | 0.826282 | 0.826282 | null | CO_3972881768015707130115100 | 3972881768015707130115100581340383046263106136554422301730544895525075970504210121655054112127339015027860299329874268785571479020071986435743787210717991 | 3972881768015707130115100581340383046263106136554422301730544895525075970504210121655054112127339015027860299329874268785571479020071986435743787210717991 | [
[
2.40631842613,
0,
0
],
[
0,
3.4869492054,
0
],
[
0,
0,
3.27389764786
]
] | [
[
0,
0,
0
],
[
0,
1.16232,
1.63695
],
[
1.20316,
1.74347,
0
],
[
1.20316,
2.90579,
1.63695
]
] | [
true,
true,
true
] | Be4 | Be | A | [
"Be"
] | [
1
] | [
4,
4,
4,
4
] | 4 | 1 | 3 | [
1,
1,
1
] | [
"Elast_HCP_Vol/Elastic_HCP_831"
] | null | data/MD/2253/MD_6281748854435351772302253.json | null | null | null | {"input": {"encut": {"value": 600, "units": "eV"}}, "hash": "6281748854435351772302253557298760168300196311393562166496400109155487061518992225597828250437023020418695408844746626192396165282036203920903677715327235", "id": "MD_6281748854435351772302253"} |
PO_4934494779454279082844266 | 4934494779454279082844266675225884064449589829772675983126671726991198375426626693417467413698748472486911670738952726333908847419551916615032676323662293 | 2025-04-16T15:43:44 | DS_yq2whjjndyq5_0 | 1 | VASP | DFT-PBE | -104.727 | [
[
1.674267615086136,
-0.6993193766723338,
0.1233843258697692
],
[
-0.1276919883093702,
-0.68532400313314,
-0.8296330107336323
],
[
-0.314889157419442,
0.5727225608142188,
-1.777830307838096
],
[
-0.3957536677529701,
-0.4212049802475366,
1.667323915290631
... | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | null | null | null | null | null | null | 3.061575 | 1.707311 | null | CO_1198017147868792255863416 | 1198017147868792255863416629515160248838124901665506939140123332911343131298299476342810541149600214086852359821333368280729811129181777905883207555162684 | 9591986520570637676303721729127106808868880740216060206811729672155872485688241033636080616421267441801490354976766383165324048078682445397830679231777078 | [
[
15.58119319383914,
1.377195926405353,
4.048112742766584
],
[
0,
2.754391842810706,
0
],
[
0,
0,
4.497903047518427
]
] | [
[
-0.03262849252095305,
-0.1871143044568854,
0.124316859605009
],
[
5.237781894683184,
0.9673780547418735,
0.03242472250520945
],
[
2.651826554886273,
1.763763066272428,
0.07553399583593212
],
[
3.951840265328349,
0.02478503191494913,
2.199799879961643
]... | [
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
] | [
"gamma_surface",
"gamma_surface/6026_gamma_surface"
] | null | data/MD/2253/MD_6281748854435351772302253.json | null | null | null | {"input": {"encut": {"value": 600, "units": "eV"}}, "hash": "6281748854435351772302253557298760168300196311393562166496400109155487061518992225597828250437023020418695408844746626192396165282036203920903677715327235", "id": "MD_6281748854435351772302253"} |
PO_4934565478506879858540338 | 4934565478506879858540338133926220541515122019431207847849505376018983561472203058241856362326945820194207404971703607784031249271540059039347539438421953 | 2025-04-16T15:14:03 | DS_yq2whjjndyq5_0 | 1 | VASP | DFT-PBE | -19.202494 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-0.28674104592202027,
0.41785249597870056,
0.40910165052384717
],
[
0.41785249597870056,
-0.23828602604959445,
0.6509118822862804
],
[
0.40910165052384717,
0.6509118822862804,
-0.291032083446065
]
] | null | null | null | null | null | null | 0 | 0 | null | CO_9490430703471346972761706 | 9490430703471346972761706691001514521293700934541292604464315679406801647345835735884386377970855759371187934780111947351332668556700617005695146786325621 | 9490430703471346972761706691001514521293700934541292604464315679406801647345835735884386377970855759371187934780111947351332668556700617005695146786325621 | [
[
3.43184995651,
-0.15778799355,
-0.152294993401
],
[
0,
3.43184995651,
-0.242706000805
],
[
0,
0,
3.43184995651
]
] | [
[
0,
0,
0
],
[
0,
1.71592,
1.59457
],
[
1.71592,
-0.07889,
1.63978
],
[
1.71592,
1.63703,
-0.1975
]
] | [
true,
true,
true
] | Be3W | Be3W | A3B | [
"Be",
"W"
] | [
0.75,
0.25
] | [
74,
4,
4,
4
] | 4 | 2 | 3 | [
1,
1,
1
] | [
"ElasticDeform_Shear/Elastic_L12_34"
] | null | data/MD/2253/MD_6281748854435351772302253.json | null | null | null | {"input": {"encut": {"value": 600, "units": "eV"}}, "hash": "6281748854435351772302253557298760168300196311393562166496400109155487061518992225597828250437023020418695408844746626192396165282036203920903677715327235", "id": "MD_6281748854435351772302253"} |
PO_4934347127947254751268443 | 4934347127947254751268443602246400727953936205639930194598592879169575524769243191976679512077942404834556541079486149130136270537970284307073294029315244 | 2025-04-16T17:50:49 | DS_yq2whjjndyq5_0 | 1 | VASP | DFT-PBE | -102.99 | [
[
-3.924175884459475,
-0.2034783924802351,
0.4631742230065698
],
[
3.409178979804545,
-1.517352272025068,
-0.2385524764629685
],
[
2.14804927946735,
1.523718023332792,
-0.6996229932491107
],
[
-3.348429599807417,
0.5500094712875113,
0.5071918719356006
],... | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | null | null | null | null | null | null | 3.956651 | 2.543692 | null | CO_2902401888044050851647736 | 290240188804405085164773684710404085074801335559337835891477478430263930323434292964479979877793145533598174717325025337561016257998394764857537903000603 | 811467070964514836520535846771290819243697235762620344934735470022436531602504985874558441686512165444657922513028736711278525544493919420513935492718753 | [
[
13.49370914255528,
0.8995806095036853,
0.9541493237197908
],
[
0,
4.497903047518427,
0
],
[
0,
0,
3.180497745732636
]
] | [
[
0.2080318160730209,
0.1163130489866161,
0.1850083042941709
],
[
2.126597964305894,
2.347797441396278,
0.2329664079995252
],
[
2.205302850386816,
-0.01035034079969133,
1.846973542701462
],
[
0.1535424918630492,
2.319053759175475,
1.751588675331806
],
... | [
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
] | [
"gamma_surface",
"gamma_surface/3478_gamma_surface"
] | null | data/MD/2253/MD_6281748854435351772302253.json | null | null | null | {"input": {"encut": {"value": 600, "units": "eV"}}, "hash": "6281748854435351772302253557298760168300196311393562166496400109155487061518992225597828250437023020418695408844746626192396165282036203920903677715327235", "id": "MD_6281748854435351772302253"} |
PO_4934290463552877317490768 | 4934290463552877317490768728077281010162537248436546007377799801990722829125152348935160088364332293878020835847062842433543896544269968393672891690407804 | 2025-04-16T16:50:24 | DS_yq2whjjndyq5_0 | 1 | VASP | DFT-PBE | -6.06956 | [
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-0.28676825890180907,
-0.8585817456961359,
0.8445503338604203
],
[
-0.8585817456961359,
-0.6781938931660636,
-0.6814820450037614
],
[
0.8445503338604203,
-0.6814820450037614,
-0.6354878025193064
]
] | null | null | null | null | null | null | 0 | 0 | null | CO_1580580826103134301117409 | 1580580826103134301117409873015125698136226332831650674402444548771493952518537808209144716454710184009382167547821592821944372913653659569075263299256822 | 1580580826103134301117409873015125698136226332831650674402444548771493952518537808209144716454710184009382167547821592821944372913653659569075263299256822 | [
[
2.53825998306,
0.183225005865,
-0.20826600492
],
[
0,
2.53825998306,
0.128687992692
],
[
0,
0,
2.53825998306
]
] | [
[
0,
0,
0
],
[
1.26913,
1.36074,
1.22934
]
] | [
true,
true,
true
] | Be2 | Be | A | [
"Be"
] | [
1
] | [
4,
4
] | 2 | 1 | 3 | [
1,
1,
1
] | [
"Elast_BCC_Shear/Elastic_BCC_140"
] | null | data/MD/2253/MD_6281748854435351772302253.json | null | null | null | {"input": {"encut": {"value": 600, "units": "eV"}}, "hash": "6281748854435351772302253557298760168300196311393562166496400109155487061518992225597828250437023020418695408844746626192396165282036203920903677715327235", "id": "MD_6281748854435351772302253"} |
PO_4936603025623375602907484 | 4936603025623375602907484242705115047670987574894025700620010273768815806582478111366894169762456636771002391649600290595447148283326798332935921318133599 | 2025-04-16T16:51:20 | DS_yq2whjjndyq5_0 | 1 | VASP | DFT-PBE | -5.922597 | [
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-0.9872435906661807,
0,
0
],
[
0,
-1.0713008651586486,
0
],
[
0,
0,
-1.3544919279351402
]
] | null | null | null | null | null | null | 0 | 0 | null | CO_3316392526164247926414445 | 3316392526164247926414445345685568986121673323637178655116584429886911624479701122465230846177979271224194729342531281034768039655375825770901443816253690 | 3316392526164247926414445345685568986121673323637178655116584429886911624479701122465230846177979271224194729342531281034768039655375825770901443816253690 | [
[
2.68711590767,
0,
0
],
[
0,
2.75202989578,
0
],
[
0,
0,
2.49723291397
]
] | [
[
0,
0,
0
],
[
1.34356,
1.37601,
1.24862
]
] | [
true,
true,
true
] | Be2 | Be | A | [
"Be"
] | [
1
] | [
4,
4
] | 2 | 1 | 3 | [
1,
1,
1
] | [
"Elast_BCC_Vol/Elastic_BCC_357"
] | null | data/MD/2253/MD_6281748854435351772302253.json | null | null | null | {"input": {"encut": {"value": 600, "units": "eV"}}, "hash": "6281748854435351772302253557298760168300196311393562166496400109155487061518992225597828250437023020418695408844746626192396165282036203920903677715327235", "id": "MD_6281748854435351772302253"} |
PO_4936686334661450919522325 | 4936686334661450919522325718768103444094543813897378231810656192389619689175063304715461735202586807475268991114777476034222455150520200946029375438252885 | 2025-04-16T17:27:47 | DS_yq2whjjndyq5_0 | 1 | VASP | DFT-PBE | -12.94521 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-0.5180049372993571,
0.26385486750450526,
0.0816595987617597
],
[
0.26385486750450526,
-0.5287060671107753,
0.06236297465763145
],
[
0.0816595987617597,
0.06236297465763145,
-0.5298118128675168
]
] | null | null | null | null | null | null | 0 | 0 | null | CO_2218574939764490769424122 | 2218574939764490769424122909241634290218683619417593267177207717446063519971950896259616011957554771454658443803117455915673958223414574907984075936055507 | 4984378641424944246097272387073893281832827185437738505744128907605432196715536839587771392785692805775772930820645032651968639927372955508454730920689778 | [
[
3.16570997238,
-0.0833839997649,
-0.0244379993528
],
[
0,
3.16570997238,
-0.0112539995462
],
[
0,
0,
3.16570997238
]
] | [
[
0,
0,
0
],
[
1.58285,
1.54116,
-0.01785
],
[
1.58285,
-0.04169,
1.57064
],
[
0,
1.58285,
1.57723
]
] | [
true,
true,
true
] | Be4 | Be | A | [
"Be"
] | [
1
] | [
4,
4,
4,
4
] | 4 | 1 | 3 | [
1,
1,
1
] | [
"Elast_FCC_Shear/Elastic_FCC_172"
] | null | data/MD/2253/MD_6281748854435351772302253.json | null | null | null | {"input": {"encut": {"value": 600, "units": "eV"}}, "hash": "6281748854435351772302253557298760168300196311393562166496400109155487061518992225597828250437023020418695408844746626192396165282036203920903677715327235", "id": "MD_6281748854435351772302253"} |
PO_4936523252614824882045389 | 4936523252614824882045389126729977505856099650226626040274021214671703087288858422703382876657102732379010591207458773866033564750483963581165256132382165 | 2025-04-16T17:02:50 | DS_yq2whjjndyq5_0 | 1 | VASP | DFT-PBE | -5.962876 | [
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
0.14656598838818857,
0,
0
],
[
0,
0.747979644966743,
0
],
[
0,
0,
0.6829725797981137
]
] | null | null | null | null | null | null | 0 | 0 | null | CO_8149408896976989898922604 | 8149408896976989898922604062317180681526942168701662167796205189910063552286055377197359583303299722194019002795118362589980187304879099283009894518622617 | 8149408896976989898922604062317180681526942168701662167796205189910063552286055377197359583303299722194019002795118362589980187304879099283009894518622617 | [
[
2.34763097763,
0,
0
],
[
0,
2.22165608406,
0
],
[
0,
0,
2.75460600853
]
] | [
[
0,
0,
0
],
[
1.17382,
1.11083,
1.3773
]
] | [
true,
true,
true
] | Be2 | Be | A | [
"Be"
] | [
1
] | [
4,
4
] | 2 | 1 | 3 | [
1,
1,
1
] | [
"Elast_BCC_Vol/Elastic_BCC_298"
] | null | data/MD/2253/MD_6281748854435351772302253.json | null | null | null | {"input": {"encut": {"value": 600, "units": "eV"}}, "hash": "6281748854435351772302253557298760168300196311393562166496400109155487061518992225597828250437023020418695408844746626192396165282036203920903677715327235", "id": "MD_6281748854435351772302253"} |
PO_4937174802103349594701334 | 4937174802103349594701334317170898656341558636788297467880656345406293353891904417552029409400569073602085068145884521999461380442435997595646588203815705 | 2025-04-16T17:25:18 | DS_yq2whjjndyq5_0 | 1 | VASP | DFT-PBE | -6.137979 | [
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-0.6092996161138341,
-0.5670844201598276,
-0.10488812395482933
],
[
-0.5670844201598276,
-0.4811612465141771,
0.5815951174813199
],
[
-0.10488812395482933,
0.5815951174813199,
-0.7111594846709675
]
] | null | null | null | null | null | null | 0 | 0 | null | CO_3989814524138651480051426 | 3989814524138651480051426128884500347059925273369683801490668464385737991573588115778442838795012220425787903629788088031719336887398812878927405144480874 | 3989814524138651480051426128884500347059925273369683801490668464385737991573588115778442838795012220425787903629788088031719336887398812878927405144480874 | [
[
2.53825998306,
0.147349998355,
0.00246399990283
],
[
0,
2.53825998306,
-0.16187800467
],
[
0,
0,
2.53825998306
]
] | [
[
0,
0,
0
],
[
1.26913,
1.34281,
1.18942
]
] | [
true,
true,
true
] | Be2 | Be | A | [
"Be"
] | [
1
] | [
4,
4
] | 2 | 1 | 3 | [
1,
1,
1
] | [
"Elast_BCC_Shear/Elastic_BCC_801"
] | null | data/MD/2253/MD_6281748854435351772302253.json | null | null | null | {"input": {"encut": {"value": 600, "units": "eV"}}, "hash": "6281748854435351772302253557298760168300196311393562166496400109155487061518992225597828250437023020418695408844746626192396165282036203920903677715327235", "id": "MD_6281748854435351772302253"} |
PO_4939040386143391923045409 | 4939040386143391923045409055797278158484132531291959968172331773532371173231412001938748418075703072153782845542107992792870219238792912193289338286360528 | 2025-04-16T18:41:25 | DS_yq2whjjndyq5_0 | 1 | VASP | DFT-PBE | -223.143541 | [
[
-0.2831,
0.235575,
-2.152655
],
[
3.128595,
0.077393,
2.565619
],
[
-0.731961,
-1.382313,
-0.787714
],
[
-3.745929,
1.133429,
-2.7546
],
[
0.706939,
0.96943,
-0.160173
],
[
-2.398916,
1.263249,
1.04601
],
[
-0.5400... | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | null | null | null | null | null | null | 4.785861 | 1.706693 | null | CO_1177898509950442140727860 | 11778985099504421407278601039694325076673182439999158079929019488879417940478487211047727705975712792198698546303294528827586509261565440167412430454758283 | 3044845299645773938983699040510367808794509751996679983276827190828343313338411660812476918693309243733436038504732735131467286725367574542140178782186456 | [
[
10.2955503464,
0,
0
],
[
0,
6.86369991302,
0
],
[
0,
0,
6.86369991302
]
] | [
[
10.27152,
0.01717,
0.09146
],
[
10.05192,
6.76259,
3.21889
],
[
0.1068,
3.48704,
0.06728
],
[
0.20725,
3.32564,
3.67553
],
[
3.40573,
0.00467,
6.8156
],
[
3.60365,
6.84854,
3.3474
],
[
3.41282,
3.47573,
0.2... | [
true,
true,
true
] | Be36W12 | Be3W | A3B | [
"Be",
"W"
] | [
0.75,
0.25
] | [
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4
] | 48 | 2 | 3 | [
1,
1,
1
] | [
"DFT_MD_1000K/WBeL12_MD1000K_453"
] | null | data/MD/2253/MD_6281748854435351772302253.json | null | null | null | {"input": {"encut": {"value": 600, "units": "eV"}}, "hash": "6281748854435351772302253557298760168300196311393562166496400109155487061518992225597828250437023020418695408844746626192396165282036203920903677715327235", "id": "MD_6281748854435351772302253"} |
PO_4930017803714547423429646 | 4930017803714547423429646803333392362638870257446198426388499647888016191606717911413095619474865046990763872987604407701130565354919301370333335697607488 | 2025-04-16T20:20:36 | DS_yq2whjjndyq5_0 | 1 | VASP | DFT-PBE | -31.234979 | [
[
0.645729,
-0.47058,
-0.003329
],
[
-0.645729,
0.47058,
0.003329
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-0.2377096226818191,
-0.677051696996027,
-1.3201502709132529
],
[
-0.677051696996027,
1.5071016944401041,
1.6214553790597916
],
[
-1.3201502709132529,
1.6214553790597916,
0.9423889229179295
]
] | null | null | null | null | null | null | 0.799013 | 0.266338 | null | CO_2061272200600284304633374 | 2061272200600284304633374530724204754411679715656517700378237440227500373356999286407250094433470943445047331098080161852306214884404217494851789402762687 | 3519419600100588849542610902525733472241970390624197325717735610248400033660806088897367913336172351456686497143547457610745655943604187261305990082014608 | [
[
0,
2.8141849041,
2.8141849041
],
[
3.34146308899,
0,
3.34146308899
],
[
3.18564391136,
3.18564391136,
0
]
] | [
[
0.81589,
0.74998,
0.76946
],
[
5.71122,
5.24985,
5.38619
],
[
3.26355,
2.99991,
3.07782
],
[
3.26355,
1.59282,
1.67073
],
[
1.59282,
2.99991,
1.40709
],
[
1.67073,
1.40709,
3.07782
]
] | [
true,
true,
true
] | Be4W2 | Be2W | A2B | [
"Be",
"W"
] | [
0.6666666666666666,
0.3333333333333333
] | [
74,
74,
4,
4,
4,
4
] | 6 | 2 | 3 | [
1,
1,
1
] | [
"ElasticDeform_Vol/Elastic_C15_29"
] | null | data/MD/2253/MD_6281748854435351772302253.json | null | null | null | {"input": {"encut": {"value": 600, "units": "eV"}}, "hash": "6281748854435351772302253557298760168300196311393562166496400109155487061518992225597828250437023020418695408844746626192396165282036203920903677715327235", "id": "MD_6281748854435351772302253"} |
PO_4930007172946470124074592 | 4930007172946470124074592515296579950709820745676896637163778974867513629492556655698308820145290145307459367263433470933983570631615417455657365167124482 | 2025-04-16T17:26:14 | DS_yq2whjjndyq5_0 | 1 | VASP | DFT-PBE | -101.333 | [
[
0.0883935748293506,
0.3673762523512424,
0.09003918882686181
],
[
-0.3005714913414357,
-0.4274395534010189,
-0.5100555182977053
],
[
-0.04495696558441131,
-0.05107850924327922,
1.003234860330602
],
[
0.8141359232283577,
-0.1000822565466886,
-0.39241379991... | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | null | null | null | null | null | null | 1.24297 | 0.715319 | null | CO_1077776577040378265137117 | 10777765770403782651371177029820394988614526964030952608356466839962508523117805497346048913777576442267970804915591648882531131238931819275718941493740474 | 8644826380991257489647032707238162530215416099862000938526176592711863598726700465545071532624370804108702863457339418564901346832326532643358759685456152 | [
[
25.5811839394413,
0,
0
],
[
0,
2.75439191675375,
0
],
[
0,
0,
4.49790223106665
]
] | [
[
0.1838190761057364,
-0.20796261697186,
-0.04267263376930144
],
[
5.238985998889697,
1.016668509117034,
0.03548226711381875
],
[
2.612882915719241,
1.84166836276045,
-0.06791716496247191
],
[
3.846909312570857,
0.04845629668104599,
2.24963858411503
],
... | [
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",
"surface/2238_surface"
] | null | data/MD/2253/MD_6281748854435351772302253.json | null | null | null | {"input": {"encut": {"value": 600, "units": "eV"}}, "hash": "6281748854435351772302253557298760168300196311393562166496400109155487061518992225597828250437023020418695408844746626192396165282036203920903677715327235", "id": "MD_6281748854435351772302253"} |
PO_1004924443109175458849669 | 10049244431091754588496693956152341698723247955466512604118564229511812967070787222125460371881611387246501242382026916320106090963663149901280968075691825 | 2025-04-16T21:22:14 | DS_yq2whjjndyq5_0 | 1 | VASP | DFT-PBE | -33.6982 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-0.2011198989029712,
0,
0
],
[
0,
-0.2011198989029712,
0
],
[
0,
0,
-0.2011198989029712
]
] | null | null | null | null | null | null | 0 | 0 | null | CO_1092876508161639487386789 | 1092876508161639487386789572411662993802653637005426449587590200506416770103053235986628645695735356881194471175292678603056771719319142507200663145856647 | 11718765813593812512094692032749114801480962806936535860373756542987485550898653430993537977849754230391481262022644056069617665320746733496424862556056507 | [
[
4.04901933,
0,
0
],
[
0,
4.04901933,
0
],
[
0,
0,
4.04901933
]
] | [
[
0,
0,
0
],
[
2.02451,
2.02451,
0
],
[
0,
2.02451,
2.02451
],
[
2.02451,
0,
2.02451
]
] | [
true,
true,
true
] | W4 | W | A | [
"W"
] | [
1
] | [
74,
74,
74,
74
] | 4 | 1 | 3 | [
1,
1,
1
] | [
"EOS_Data/FCCEOS_31"
] | null | data/MD/2253/MD_6281748854435351772302253.json | null | null | null | {"input": {"encut": {"value": 600, "units": "eV"}}, "hash": "6281748854435351772302253557298760168300196311393562166496400109155487061518992225597828250437023020418695408844746626192396165282036203920903677715327235", "id": "MD_6281748854435351772302253"} |
PO_1004940503885980646171905 | 10049405038859806461719058962919887405945300545822407982721266820971596850568975355092228201471005068395965294439044889360296453311194013510457380240071940 | 2025-04-16T17:39:34 | DS_yq2whjjndyq5_0 | 1 | VASP | DFT-PBE | -8.80969 | [
[
0,
0,
0
]
] | [
[
-654.5533035405032,
838.9212416099687,
85.93184934333551
],
[
838.9212416099687,
-614.9815115314907,
-122.3092369817209
],
[
85.93184934333551,
-122.3092369817209,
-308.61890854024875
]
] | null | null | null | null | null | null | 0 | 0 | null | CO_6411432700134376240071553 | 6411432700134376240071553200649895865882705250909247705544637558787347399126732541598576863826115503792462571997454730965868134283808163425068249299332645 | 6411432700134376240071553200649895865882705250909247705544637558787347399126732541598576863826115503792462571997454730965868134283808163425068249299332645 | [
[
3.230021609558965,
0,
0
],
[
-0.3334174957606094,
3.241491760445175,
0
],
[
1.416104589411527,
1.656242887965169,
1.593943403151766
]
] | [
[
0,
0,
0
]
] | [
true,
true,
true
] | W | W | A | [
"W"
] | [
1
] | [
74
] | 1 | 1 | 3 | [
1,
1,
1
] | [
"slice_sample",
"slice_sample/1021_slice_sample"
] | null | data/MD/2253/MD_6281748854435351772302253.json | null | null | null | {"input": {"encut": {"value": 600, "units": "eV"}}, "hash": "6281748854435351772302253557298760168300196311393562166496400109155487061518992225597828250437023020418695408844746626192396165282036203920903677715327235", "id": "MD_6281748854435351772302253"} |
PO_1005063875283837946121203 | 10050638752838379461212036264505711354669447527473586962352828506221022672291175029999326442400053898363751714897303274375258811873269889221362054917020152 | 2025-04-16T16:03:53 | DS_yq2whjjndyq5_0 | 1 | VASP | DFT-PBE | -464.009 | [
[
0.3699262066344426,
-1.027287168743169,
-2.821992049866205
],
[
-0.6182821363525086,
0.2351032154474876,
1.240054117364067
],
[
-1.110078210752329,
-0.1496144955832727,
1.127845616515122
],
[
-1.438928863139897,
0.2433339839767873,
-1.20716774947623
],... | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | null | null | null | null | null | null | 3.473094 | 1.713261 | null | CO_5777099740257685086407604 | 5777099740257685086407604155969598105682316086541390647988376675863157165055721641026440858436047157004776285324888515192409326276961987358477649534588806 | 5058228911381620859673174981790964053763643833874037521312407978870526031350767565543839802472215835377748965691715988372887702002410768860187613581789428 | [
[
9.519906743220362,
1.328668182405732e-7,
5.753578073852857e-8
],
[
1.328668187550152e-7,
9.519906548245165,
-2.345306491009184e-7
],
[
5.753578112371097e-8,
-2.345306498341475e-7,
9.519906482100183
]
] | [
[
1.558186630389115,
1.626680165681084,
1.744657124796258
],
[
-0.00943035072861078,
0.0038816902999084,
3.066351506913433
],
[
1.675660439465414,
1.588106942700828,
4.732596415651379
],
[
0.06633782512541431,
0.04082231315402664,
6.427892536633892
],
... | [
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",
"vacancy/2576_vacancy"
] | null | data/MD/2253/MD_6281748854435351772302253.json | null | null | null | {"input": {"encut": {"value": 600, "units": "eV"}}, "hash": "6281748854435351772302253557298760168300196311393562166496400109155487061518992225597828250437023020418695408844746626192396165282036203920903677715327235", "id": "MD_6281748854435351772302253"} |
PO_1005036341983668186508588 | 10050363419836681865085888676393172508341977882570497341778323451306293854792274668318312220876160701010862551664503112112621825095168150428280166154197885 | 2025-04-16T17:20:23 | DS_yq2whjjndyq5_0 | 1 | VASP | DFT-PBE | -12.704462 | [
[
0,
0.107502,
0
],
[
0,
-0.107502,
0
],
[
0,
0.107502,
0
],
[
0,
-0.107502,
0
]
] | [
[
0.3819693110329026,
0,
0
],
[
0,
-2.007220401452509,
0
],
[
0,
0,
-1.4923206773583697
]
] | null | null | null | null | null | null | 0.107502 | 0.107502 | null | CO_1524463325307320188353057 | 1524463325307320188353057004222643675171240161049985916988407238287815115591224104610056008344038621337125168450985165929905670417188981068206464372448129 | 1524463325307320188353057004222643675171240161049985916988407238287815115591224104610056008344038621337125168450985165929905670417188981068206464372448129 | [
[
2.16976213455,
0,
0
],
[
0,
4.36102437973,
0
],
[
0,
0,
3.75434732437
]
] | [
[
0,
0,
0
],
[
0,
1.45367,
1.87717
],
[
1.08488,
2.18051,
0
],
[
1.08488,
3.63419,
1.87717
]
] | [
true,
true,
true
] | Be4 | Be | A | [
"Be"
] | [
1
] | [
4,
4,
4,
4
] | 4 | 1 | 3 | [
1,
1,
1
] | [
"Elast_HCP_Vol/Elastic_HCP_493"
] | null | data/MD/2253/MD_6281748854435351772302253.json | null | null | null | {"input": {"encut": {"value": 600, "units": "eV"}}, "hash": "6281748854435351772302253557298760168300196311393562166496400109155487061518992225597828250437023020418695408844746626192396165282036203920903677715327235", "id": "MD_6281748854435351772302253"} |
PO_1005081168646808520622054 | 10050811686468085206220544098531736743447437327235125825016297147843494387924356511803035784587775125292826278675636316307634468725169818735452958829188763 | 2025-04-16T18:08:56 | DS_yq2whjjndyq5_0 | 1 | VASP | DFT-PBE | -230.160243 | [
[
-0.881114,
0.558632,
0.128401
],
[
0.26523,
1.517542,
-0.150423
],
[
0.054446,
0.072542,
-1.406325
],
[
-0.768784,
-2.881298,
1.748956
],
[
1.871443,
0.439502,
-0.693782
],
[
0.553933,
-0.140345,
1.849928
],
[
-1.3... | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | null | null | null | null | null | null | 3.457131 | 0.867453 | null | CO_9193630862368403768133306 | 9193630862368403768133306763104190714913184859599507804548483049461701668648447723381112714264897365180364778581976172858499509517007546674676778922002283 | 12375079833907402637412579177139790191402446691870254661931701548211004897421965774131072332566221349682933904342255057108791107948484302217132535776501732 | [
[
10.2955503464,
0,
0
],
[
0,
6.86369991302,
0
],
[
0,
0,
6.86369991302
]
] | [
[
0.0409,
6.86179,
6.81423
],
[
10.27986,
6.77275,
3.44525
],
[
10.28295,
3.43011,
0.09356
],
[
0.03877,
3.61624,
3.30331
],
[
3.30353,
6.80447,
6.86358
],
[
3.39763,
0.00604,
3.32565
],
[
3.51679,
3.47665,
6... | [
true,
true,
true
] | Be36W12 | Be3W | A3B | [
"Be",
"W"
] | [
0.75,
0.25
] | [
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4
] | 48 | 2 | 3 | [
1,
1,
1
] | [
"DFT_MD_300K/WBeL12_MD300K_276"
] | null | data/MD/2253/MD_6281748854435351772302253.json | null | null | null | {"input": {"encut": {"value": 600, "units": "eV"}}, "hash": "6281748854435351772302253557298760168300196311393562166496400109155487061518992225597828250437023020418695408844746626192396165282036203920903677715327235", "id": "MD_6281748854435351772302253"} |
PO_1005076858678638345272028 | 10050768586786383452720288356442412415039926032965580757073714957645057493529187413446504817377214570650311057904697509659980354626059921052662253413953054 | 2025-04-16T21:57:13 | DS_yq2whjjndyq5_0 | 1 | VASP | DFT-PBE | -12.378612 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
1.844110606560163,
0,
0
],
[
0,
-0.990444798281755,
0
],
[
0,
0,
1.5219368878210509
]
] | null | null | null | null | null | null | 0 | 0 | null | CO_5802957894382803592348696 | 5802957894382803592348696031968840616611308363645619224901017577245624753798150213243569571344331045802198197953009264845967551399725427295729283466448335 | 7493917005400842219098041580639289499615030543004558741938699287704235042751159193494217499091371718695769125287367879187610518598803279778013247251304006 | [
[
2.92365908623,
0,
0
],
[
0,
3.35638594627,
0
],
[
0,
0,
2.79849696159
]
] | [
[
0,
0,
0
],
[
1.46183,
1.67819,
0
],
[
1.46183,
0,
1.39925
],
[
0,
1.67819,
1.39925
]
] | [
true,
true,
true
] | Be4 | Be | A | [
"Be"
] | [
1
] | [
4,
4,
4,
4
] | 4 | 1 | 3 | [
1,
1,
1
] | [
"Elast_FCC_Vol/Elastic_FCC_892"
] | null | data/MD/2253/MD_6281748854435351772302253.json | null | null | null | {"input": {"encut": {"value": 600, "units": "eV"}}, "hash": "6281748854435351772302253557298760168300196311393562166496400109155487061518992225597828250437023020418695408844746626192396165282036203920903677715327235", "id": "MD_6281748854435351772302253"} |
PO_1005157079209105842706017 | 10051570792091058427060176299685045715651988967619652511554569034165011716563596750832373326053642758201145347401576639397970340016452602415336402327635360 | 2025-04-17T17:35:57 | DS_yq2whjjndyq5_0 | 1 | VASP | DFT-PBE | -30.212939 | [
[
0.462791,
-1.604432,
0.729514
],
[
-0.462791,
1.604432,
-0.729514
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
1.9693980420363904,
1.2048177928324442,
-2.110682402987165
],
[
1.2048177928324442,
3.9029291894658007,
0.44200189342820295
],
[
-2.110682402987165,
0.44200189342820295,
1.6385262185945388
]
] | null | null | null | null | null | null | 1.822243 | 0.607414 | null | CO_5901124053129316984853461 | 5901124053129316984853461737969452889901925569187561816044892608988211921169694135429816773012983535477952209572447747454471647645728936521916086358531324 | 11527535290161907882898139220347640596660757869024046068727372878486938936216415734109048544331755400659168226703941617642390370823298659086938265455254598 | [
[
0,
2.90953302383,
2.90953302383
],
[
3.35192394257,
0,
3.35192394257
],
[
2.81206393242,
2.81206393242,
0
]
] | [
[
0.7705,
0.7152,
0.78268
],
[
5.39349,
5.0064,
5.47877
],
[
3.08199,
2.8608,
3.13073
],
[
3.08199,
1.40603,
1.67596
],
[
1.40603,
2.8608,
1.45477
],
[
1.67596,
1.45477,
3.13073
]
] | [
true,
true,
true
] | Be4W2 | Be2W | A2B | [
"Be",
"W"
] | [
0.6666666666666666,
0.3333333333333333
] | [
74,
74,
4,
4,
4,
4
] | 6 | 2 | 3 | [
1,
1,
1
] | [
"ElasticDeform_Vol/Elastic_C15_25"
] | null | data/MD/2253/MD_6281748854435351772302253.json | null | null | null | {"input": {"encut": {"value": 600, "units": "eV"}}, "hash": "6281748854435351772302253557298760168300196311393562166496400109155487061518992225597828250437023020418695408844746626192396165282036203920903677715327235", "id": "MD_6281748854435351772302253"} |
PO_1005291323630577698217969 | 10052913236305776982179697455059602879330304231080468595045918934249841586843385413072913407090832484500203804824001705840174940123582329940753314033988649 | 2025-04-17T18:37:27 | DS_yq2whjjndyq5_0 | 1 | VASP | DFT-PBE | -230.117515 | [
[
0.456602,
0.033873,
-0.883405
],
[
-0.551815,
-0.762404,
0.482961
],
[
-0.109138,
-0.129614,
1.254604
],
[
0.157555,
2.136521,
-1.418209
],
[
-1.559047,
-0.597994,
-0.261292
],
[
-0.5841,
1.092778,
-1.582703
],
[
1... | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | null | null | null | null | null | null | 2.569214 | 0.94943 | null | CO_9432364527433295755845491 | 9432364527433295755845491145745162382053124126348766577022671530832781447702181594273659365603012481045063156499633950080929273133807566282390014715136337 | 408150565416450255586809965369739513427052741215740013482434899215320159763053136408332742717391203040400880731807877971285994696785549270383014957176440 | [
[
10.2955503464,
0,
0
],
[
0,
6.86369991302,
0
],
[
0,
0,
6.86369991302
]
] | [
[
10.26822,
0.0033,
0.02901
],
[
0.00695,
0.07329,
3.41578
],
[
0.00479,
3.44034,
6.78861
],
[
10.27398,
3.32215,
3.50408
],
[
3.50983,
0.02247,
0.00544
],
[
3.45573,
6.83883,
3.49552
],
[
3.37214,
3.37912,
0... | [
true,
true,
true
] | Be36W12 | Be3W | A3B | [
"Be",
"W"
] | [
0.75,
0.25
] | [
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4
] | 48 | 2 | 3 | [
1,
1,
1
] | [
"DFT_MD_300K/WBeL12_MD300K_804"
] | null | data/MD/2253/MD_6281748854435351772302253.json | null | null | null | {"input": {"encut": {"value": 600, "units": "eV"}}, "hash": "6281748854435351772302253557298760168300196311393562166496400109155487061518992225597828250437023020418695408844746626192396165282036203920903677715327235", "id": "MD_6281748854435351772302253"} |
PO_1005284167630342065429539 | 10052841676303420654295392637858393586449321146193258469936019322251739292790781811647478330688086587506047876614988859826264084111139041008679437888983935 | 2025-04-16T20:58:52 | DS_yq2whjjndyq5_0 | 1 | VASP | DFT-PBE | -45.938074 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
-1.56682,
0.070771,
-0.74
],
[
1.56682,
-0.070771,
0.74
],
[
0.107157,
-1.232191,
-0.243663
],
[
-0.107157,
1.232... | [
[
2.593319391919066,
-0.0426397434047491,
-2.4860509436288987
],
[
-0.0426397434047491,
1.332795755647566,
-0.8605145538271483
],
[
-2.4860509436288987,
-0.8605145538271483,
0.9643836890020858
]
] | null | null | null | null | null | null | 1.734224 | 0.762306 | null | CO_8513306397710157717929964 | 8513306397710157717929964906318103985677843917158532220951519980032668406062236424671560012505106117462673040722938925336154221029300077559065903352371915 | 8155842704659286241824333668191787755826488801541638829538797865607929641445996689691849780826318598663165846895125985656192471192057992673331837572875558 | [
[
6.60478782654,
0,
0
],
[
0,
6.81848192215,
0
],
[
3.63035011292,
3.53806090355,
2.06629395485
]
] | [
[
0,
0,
0
],
[
1.81517,
1.76903,
1.03315
],
[
5.11757,
1.76903,
1.03315
],
[
1.81517,
5.17827,
1.03315
],
[
5.11757,
5.17827,
1.03315
],
[
2.38433,
0,
0
],
[
4.22046,
0,
0
],
[
0,
2.46147,
0
... | [
true,
true,
true
] | Be12W | Be12W | A12B | [
"Be",
"W"
] | [
0.9230769230769231,
0.07692307692307693
] | [
74,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4
] | 13 | 2 | 3 | [
1,
1,
1
] | [
"ElasticDeform_Shear/Elastic_Db2_13"
] | null | data/MD/2253/MD_6281748854435351772302253.json | null | null | null | {"input": {"encut": {"value": 600, "units": "eV"}}, "hash": "6281748854435351772302253557298760168300196311393562166496400109155487061518992225597828250437023020418695408844746626192396165282036203920903677715327235", "id": "MD_6281748854435351772302253"} |
PO_1005280173359716995646101 | 10052801733597169956461014725781052616212764158202400022169347390113800682502751727104931945519504123701771938854220610753872285959398361247891980712164722 | 2025-04-16T21:43:16 | DS_yq2whjjndyq5_0 | 1 | VASP | DFT-PBE | -12.82012 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-0.277198090544001,
0.6704048642675089,
0.61616945796342
],
[
0.6704048642675089,
-0.48551682124258344,
0.23485188531344223
],
[
0.61616945796342,
0.23485188531344223,
-0.4904262674908207
]
] | null | null | null | null | null | null | 0 | 0 | null | CO_1091646982445547963256227 | 1091646982445547963256227997057249086378082672755637035255295024667124299020686800886711712860546319855331366074008966734644305367411624694021004617859961 | 323825730704231829709180388171599907913103059035571242662177283449132946837718351041657445131152929316720475432730957181378492612794644538354586480580045 | [
[
3.16570997238,
-0.226104006171,
-0.212233006954
],
[
0,
3.16570997238,
-0.000968999986071
],
[
0,
0,
3.16570997238
]
] | [
[
0,
0,
0
],
[
1.58285,
1.4698,
-0.1066
],
[
1.58285,
-0.11305,
1.47674
],
[
0,
1.58285,
1.58237
]
] | [
true,
true,
true
] | Be4 | Be | A | [
"Be"
] | [
1
] | [
4,
4,
4,
4
] | 4 | 1 | 3 | [
1,
1,
1
] | [
"Elast_FCC_Shear/Elastic_FCC_276"
] | null | data/MD/2253/MD_6281748854435351772302253.json | null | null | null | {"input": {"encut": {"value": 600, "units": "eV"}}, "hash": "6281748854435351772302253557298760168300196311393562166496400109155487061518992225597828250437023020418695408844746626192396165282036203920903677715327235", "id": "MD_6281748854435351772302253"} |
PO_1005252279405049169317568 | 1005252279405049169317568780402337616594733804558199366283519750671135763336821744026692868507868318022846015587256527270565480337391079530134537423155065 | 2025-04-16T17:20:25 | DS_yq2whjjndyq5_0 | 1 | VASP | DFT-PBE | -17.45653 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
5.049780651499068,
0,
0
],
[
0,
4.726775438914206,
0
],
[
0,
0,
0.6534232158981708
]
] | null | null | null | null | null | null | 0 | 0 | null | CO_1053105000789516756012982 | 10531050007895167560129821953174003002899023746210083462210939507933962962579421449192979307433348490868217678077472573386109672835007260176118017927467642 | 10531050007895167560129821953174003002899023746210083462210939507933962962579421449192979307433348490868217678077472573386109672835007260176118017927467642 | [
[
3.005382061,
0,
0
],
[
0,
3.06560492516,
0
],
[
0,
0,
3.5386390686
]
] | [
[
0,
0,
0
],
[
0,
1.5328,
1.76932
],
[
1.50269,
0,
1.76932
],
[
1.50269,
1.5328,
0
]
] | [
true,
true,
true
] | Be3W | Be3W | A3B | [
"Be",
"W"
] | [
0.75,
0.25
] | [
74,
4,
4,
4
] | 4 | 2 | 3 | [
1,
1,
1
] | [
"ElasticDeform_Vol/Elastic_L12_450"
] | null | data/MD/2253/MD_6281748854435351772302253.json | null | null | null | {"input": {"encut": {"value": 600, "units": "eV"}}, "hash": "6281748854435351772302253557298760168300196311393562166496400109155487061518992225597828250437023020418695408844746626192396165282036203920903677715327235", "id": "MD_6281748854435351772302253"} |
PO_1005347522883341143165374 | 10053475228833411431653744936089512710016786960457750993767769842473577461497822461512280558664521415871629867896053152589616508652362054282481910698519631 | 2025-04-16T20:12:06 | DS_yq2whjjndyq5_0 | 1 | VASP | DFT-PBE | -11.507145 | [
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-0.06491019694699568,
0.14760108026162505,
0.09944765011016193
],
[
0.14760108026162505,
-0.2385076620386546,
0.31430604682557106
],
[
0.09944765011016193,
0.31430604682557106,
-0.3101565043134101
]
] | null | null | null | null | null | null | 0 | 0 | null | CO_7692546349257170813401621 | 7692546349257170813401621067669255640909172416855457042053622084374421445757350478208269810368076999316140139894719231638962150449600059417384241719708462 | 7692546349257170813401621067669255640909172416855457042053622084374421445757350478208269810368076999316140139894719231638962150449600059417384241719708462 | [
[
2.89755010605,
-0.100887000561,
-0.0527740009129
],
[
0,
2.89755010605,
-0.248749002814
],
[
0,
0,
2.89755010605
]
] | [
[
0,
0,
0
],
[
1.44877,
1.39833,
1.29801
]
] | [
true,
true,
true
] | BeW | BeW | AB | [
"Be",
"W"
] | [
0.5,
0.5
] | [
74,
4
] | 2 | 2 | 3 | [
1,
1,
1
] | [
"ElasticDeform_Shear/Elastic_B2_38"
] | null | data/MD/2253/MD_6281748854435351772302253.json | null | null | null | {"input": {"encut": {"value": 600, "units": "eV"}}, "hash": "6281748854435351772302253557298760168300196311393562166496400109155487061518992225597828250437023020418695408844746626192396165282036203920903677715327235", "id": "MD_6281748854435351772302253"} |
PO_1005421017468279655779097 | 10054210174682796557790977338245677297257462117224461183917568164957208903604317448843146347443721226753725162044536190879578490920461109694493535009063435 | 2025-04-16T16:54:34 | DS_yq2whjjndyq5_0 | 1 | VASP | DFT-PBE | -101.768 | [
[
0.9740476989999822,
-1.87507351636481,
-0.660381096476488
],
[
-3.764368916055833,
-0.898561187221214,
1.116772103409707
],
[
-2.053750494282592,
0.6664741137147467,
1.491490877884298
],
[
0.5995970321109815,
4.603499663475604,
-0.4516675147297118
],
... | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | null | null | null | null | null | null | 4.664304 | 2.877857 | null | CO_1238582177831354140094490 | 12385821778313541400944900957803192689389868336688695662754843211020883503498287139100701602350795249521771168311438152711918141720359758877185436032150338 | 8656642372660843328150271725152306740579397377063865825346456939127183260956485203539694097538216564300532403227403761944949944630683563761523241059119424 | [
[
13.49370914255528,
0.4497903047518427,
1.908298647439582
],
[
0,
4.497903047518427,
0
],
[
0,
0,
3.180497745732636
]
] | [
[
0.04886919377574732,
0.2726222310634261,
-0.1233882395332617
],
[
2.403151385673053,
2.599267810825463,
-0.2660507905557014
],
[
2.362462522529337,
0.264472370433749,
1.285712219337109
],
[
0.07832235605136698,
2.203079010214996,
1.471194143667873
],
... | [
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
] | [
"gamma_surface",
"gamma_surface/3983_gamma_surface"
] | null | data/MD/2253/MD_6281748854435351772302253.json | null | null | null | {"input": {"encut": {"value": 600, "units": "eV"}}, "hash": "6281748854435351772302253557298760168300196311393562166496400109155487061518992225597828250437023020418695408844746626192396165282036203920903677715327235", "id": "MD_6281748854435351772302253"} |
PO_1005467315212491793987727 | 10054673152124917939877274088246371256017382952476383023441608949280740574922226316820744959739373678888044111959714941711493924681267467146282665437471300 | 2025-04-16T15:41:29 | DS_yq2whjjndyq5_0 | 1 | VASP | DFT-PBE | -12.832164 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-0.41723833148071365,
-0.21544996695036034,
-0.6091141808777042
],
[
-0.21544996695036034,
-0.4099878199895401,
0.6229728277408153
],
[
-0.6091141808777042,
0.6229728277408153,
-0.4163373072233011
]
] | null | null | null | null | null | null | 0 | 0 | null | CO_4046230565381795323152913 | 4046230565381795323152913872857303509168887065286229470383289658208217555300877445415271733797344104424497842404726782158970428088251109341430755180023606 | 7482330269798219859630320085950898822808939163882377187016749964271372767681311852377753287810887412355078120887584016427635525957125434773773090098769011 | [
[
3.16570997238,
-0.0118789998814,
0.21561999619
],
[
0,
3.16570997238,
-0.218412995338
],
[
0,
0,
3.16570997238
]
] | [
[
0,
0,
0
],
[
1.58285,
1.57692,
-0.0014
],
[
1.58285,
-0.00594,
1.69066
],
[
0,
1.58285,
1.47365
]
] | [
true,
true,
true
] | Be4 | Be | A | [
"Be"
] | [
1
] | [
4,
4,
4,
4
] | 4 | 1 | 3 | [
1,
1,
1
] | [
"Elast_FCC_Shear/Elastic_FCC_233"
] | null | data/MD/2253/MD_6281748854435351772302253.json | null | null | null | {"input": {"encut": {"value": 600, "units": "eV"}}, "hash": "6281748854435351772302253557298760168300196311393562166496400109155487061518992225597828250437023020418695408844746626192396165282036203920903677715327235", "id": "MD_6281748854435351772302253"} |
PO_1005789097278641874868910 | 10057890972786418748689105373311271832530536671139764727976630448413067254322391526818779697786789700868990783840943602804029381893983065942942502290613687 | 2025-04-16T18:47:29 | DS_yq2whjjndyq5_0 | 1 | VASP | DFT-PBE | -6.166446 | [
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-0.24529330593013232,
-1.0306806244466702,
-1.0102439262856082
],
[
-1.0306806244466702,
-0.7137140719411001,
0.6668683627816921
],
[
-1.0102439262856082,
0.6668683627816921,
-0.7188445924425763
]
] | null | null | null | null | null | null | 0 | 0 | null | CO_5807231180126462460574425 | 5807231180126462460574425911434756539346204317599488451216241855032817011334693723885285125888808700140553995127503667103625974789847010633422492330109153 | 5807231180126462460574425911434756539346204317599488451216241855032817011334693723885285125888808700140553995127503667103625974789847010633422492330109153 | [
[
2.53825998306,
0.224745005369,
0.231916993856
],
[
0,
2.53825998306,
-0.113398998976
],
[
0,
0,
2.53825998306
]
] | [
[
0,
0,
0
],
[
1.26913,
1.3815,
1.32839
]
] | [
true,
true,
true
] | Be2 | Be | A | [
"Be"
] | [
1
] | [
4,
4
] | 2 | 1 | 3 | [
1,
1,
1
] | [
"Elast_BCC_Shear/Elastic_BCC_9"
] | null | data/MD/2253/MD_6281748854435351772302253.json | null | null | null | {"input": {"encut": {"value": 600, "units": "eV"}}, "hash": "6281748854435351772302253557298760168300196311393562166496400109155487061518992225597828250437023020418695408844746626192396165282036203920903677715327235", "id": "MD_6281748854435351772302253"} |
PO_1005744587596474136771425 | 1005744587596474136771425171768229549442620388558414950722169459123663923401705089503762125649276341211365213791941247923890360976028809463084998083278765 | 2025-04-16T16:28:27 | DS_yq2whjjndyq5_0 | 1 | VASP | DFT-PBE | -42.833857 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
-0.620948,
0.092303,
0.375986
],
[
0.620948,
-0.092303,
-0.375986
],
[
0.092303,
-0.620948,
0.375986
],
[
-0.092303,
... | [
[
-1.7233294158426404,
-0.022792992686265518,
0.7639773818374769
],
[
-0.022792992686265518,
-1.7233294158426404,
0.7639773818374769
],
[
0.7639773818374769,
0.7639773818374769,
-0.8906026847948373
]
] | null | null | null | null | null | null | 0.731753 | 0.336533 | null | CO_1288798810519773210405206 | 12887988105197732104052062853144210418814560184262991063050872104432923359660123860166078647513230227684458716728073776183854690536603814278476432800374012 | 10173894617851811239049320337183565946641730178808061571712603671221219545096801413976209053767494921692366983970332117255868323704198845269051577582750012 | [
[
8.09389305115,
0,
0
],
[
0,
8.09389305115,
0
],
[
3.53374290466,
3.53374290466,
2.17876505852
]
] | [
[
0,
0,
0
],
[
1.76687,
1.76687,
1.08938
],
[
5.81382,
1.76687,
1.08938
],
[
1.76687,
5.81382,
1.08938
],
[
5.81382,
5.81382,
1.08938
],
[
2.9219,
0,
0
],
[
5.172,
0,
0
],
[
0,
2.9219,
0
],
... | [
true,
true,
true
] | Be12W | Be12W | A12B | [
"Be",
"W"
] | [
0.9230769230769231,
0.07692307692307693
] | [
74,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4
] | 13 | 2 | 3 | [
1,
1,
1
] | [
"ElasticDeform_Vol/Elastic_Db2_97"
] | null | data/MD/2253/MD_6281748854435351772302253.json | null | null | null | {"input": {"encut": {"value": 600, "units": "eV"}}, "hash": "6281748854435351772302253557298760168300196311393562166496400109155487061518992225597828250437023020418695408844746626192396165282036203920903677715327235", "id": "MD_6281748854435351772302253"} |
PO_1005611017752171138783496 | 10056110177521711387834964714820296872943106406436348231211671228333105434090281885787336180923746434535530888332007257477841899442336235660159722298015063 | 2025-04-16T15:42:56 | DS_yq2whjjndyq5_0 | 1 | VASP | DFT-PBE | -17.429676 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
5.044423689046505,
0,
0
],
[
0,
4.809090084058727,
0
],
[
0,
0,
0.5810354413580019
]
] | null | null | null | null | null | null | 0 | 0 | null | CO_1261261462643427702846326 | 1261261462643427702846326881202129923476945232525368921965296569333005729726957267114862317654572020152045250012452054230324727877513690007915998570119693 | 1261261462643427702846326881202129923476945232525368921965296569333005729726957267114862317654572020152045250012452054230324727877513690007915998570119693 | [
[
3.01012206078,
0,
0
],
[
0,
3.05384898186,
0
],
[
0,
0,
3.54908704758
]
] | [
[
0,
0,
0
],
[
0,
1.52692,
1.77454
],
[
1.50506,
0,
1.77454
],
[
1.50506,
1.52692,
0
]
] | [
true,
true,
true
] | Be3W | Be3W | A3B | [
"Be",
"W"
] | [
0.75,
0.25
] | [
74,
4,
4,
4
] | 4 | 2 | 3 | [
1,
1,
1
] | [
"ElasticDeform_Vol/Elastic_L12_79"
] | null | data/MD/2253/MD_6281748854435351772302253.json | null | null | null | {"input": {"encut": {"value": 600, "units": "eV"}}, "hash": "6281748854435351772302253557298760168300196311393562166496400109155487061518992225597828250437023020418695408844746626192396165282036203920903677715327235", "id": "MD_6281748854435351772302253"} |
PO_1004081744425655191613754 | 10040817444256551916137546560935672566121645991094162009382678466720625151783557110015539227348506219962575433225063549638832391868925166833068825808195381 | 2025-04-16T15:42:57 | DS_yq2whjjndyq5_0 | 1 | VASP | DFT-PBE | -157.473622 | [
[
0.048366,
0.296863,
0.091474
],
[
-0.892355,
0.238626,
-0.285164
],
[
0.14861,
-0.07547,
0.201556
],
[
-0.5061,
0.494033,
0.168167
],
[
0.272789,
0.199522,
-0.498042
],
[
0.145199,
0.401303,
-0.043347
],
[
-0.03920... | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | null | null | null | null | null | null | 0.966726 | 0.473891 | null | CO_1123192126116983286278321 | 11231921261169832862783218933582645352047878678184935605597804417247189811515389855395574007437953392876009735278518982652642075211731873000290941915719860 | 8263556988996354569937325252916842920076538978024721657842700897079030932832952717853695205776668588463729882439039058869699512053108531744647140816338280 | [
[
4.5720000267,
0,
0
],
[
0,
7.91893625259,
0
],
[
0,
0,
11.1990671158
]
] | [
[
0.0519,
7.87923,
11.19102
],
[
1.30482,
1.94643,
0.09123
],
[
0.04147,
1.32398,
1.87777
],
[
0.0655,
7.83963,
3.71081
],
[
1.11255,
1.93626,
3.85089
],
[
4.47454,
1.26277,
5.6218
],
[
4.51139,
0.07515,
7.45... | [
true,
true,
true
] | Be48 | Be | A | [
"Be"
] | [
1
] | [
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4
] | 48 | 1 | 3 | [
1,
1,
1
] | [
"DFTMD_300K/Be_344"
] | null | data/MD/2253/MD_6281748854435351772302253.json | null | null | null | {"input": {"encut": {"value": 600, "units": "eV"}}, "hash": "6281748854435351772302253557298760168300196311393562166496400109155487061518992225597828250437023020418695408844746626192396165282036203920903677715327235", "id": "MD_6281748854435351772302253"} |
PO_1004063408559076474756642 | 10040634085590764747566421571895427350875858961616009570447592735142000268893898911654304933834736485460335427111697077805627019979599288545316889862732179 | 2025-04-16T18:24:30 | DS_yq2whjjndyq5_0 | 1 | VASP | DFT-PBE | -103.808 | [
[
-0.06998721565212832,
0.1240143376402838,
-1.141017048647837
],
[
-0.509901441406535,
0.4176824414288574,
0.3694165200660551
],
[
0.8418126275821562,
0.1535397982971312,
-0.4647181834330767
],
[
0.01566318786622334,
-0.2817641178140031,
-0.03600574936479... | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | null | null | null | null | null | null | 1.149869 | 0.679432 | null | CO_3014615159203837137645578 | 3014615159203837137645578118174871591314590010669913033495124521838751196776064604447581291010292157262235400942195107066820044274492749326691324734439030 | 1809559216093525768477691477179772143291161411021053995281279853486461766035852485805248167677876045378984966820937782611027549044631027970629611188661176 | [
[
15.58119319383914,
0.5508783725621414,
1.349370914255528
],
[
0,
2.754391842810706,
0
],
[
0,
0,
4.497903047518427
]
] | [
[
0.3781363492156918,
-0.008512110657665425,
0.006844140528794184
],
[
5.282365168127791,
0.8921461689292834,
-0.04191999323883594
],
[
2.745921222156246,
1.817139980396452,
0.01843640142443914
],
[
3.98343290776927,
0.01640383126739808,
2.242560533265431
... | [
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
] | [
"gamma_surface",
"gamma_surface/5304_gamma_surface"
] | null | data/MD/2253/MD_6281748854435351772302253.json | null | null | null | {"input": {"encut": {"value": 600, "units": "eV"}}, "hash": "6281748854435351772302253557298760168300196311393562166496400109155487061518992225597828250437023020418695408844746626192396165282036203920903677715327235", "id": "MD_6281748854435351772302253"} |
PO_1004232617790524324116354 | 10042326177905243241163540453626738902214355541367386556303708327407866786874414650742133825543827201310574529931583721094065777869648908216415591898288163 | 2025-04-16T20:52:01 | DS_yq2whjjndyq5_0 | 1 | VASP | DFT-PBE | -231.553096 | [
[
-0.162567,
-0.167498,
0.471062
],
[
-0.076153,
0.411561,
0.301589
],
[
-0.251445,
-0.242531,
-0.107332
],
[
-0.497324,
-0.149146,
0.296838
],
[
-0.387175,
0.249655,
-0.147786
],
[
-0.276508,
0.173975,
0.917124
],
[
... | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | null | null | null | null | null | null | 1.302022 | 0.564853 | null | CO_1787452715723512501420209 | 1787452715723512501420209612846203648284586866574140744474040735108499566888956086087489970757391167486316608251800211109411127341316549525062407293547542 | 610332533914880654003002450495832235667323937538440961054279598796953765753717822293036288929684649753448638827712138592399939298307185880757146042079471 | [
[
10.2955503464,
0,
0
],
[
0,
6.86369991302,
0
],
[
0,
0,
6.86369991302
]
] | [
[
10.29242,
0.03158,
6.81024
],
[
10.29548,
6.85573,
3.42215
],
[
10.29384,
3.4503,
0.01514
],
[
0.0166,
3.46612,
3.38982
],
[
3.41768,
6.81819,
6.84338
],
[
3.42517,
6.85105,
3.38757
],
[
3.44178,
3.39742,
6... | [
true,
true,
true
] | Be36W12 | Be3W | A3B | [
"Be",
"W"
] | [
0.75,
0.25
] | [
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4
] | 48 | 2 | 3 | [
1,
1,
1
] | [
"DFT_MD_300K/WBeL12_MD300K_571"
] | null | data/MD/2253/MD_6281748854435351772302253.json | null | null | null | {"input": {"encut": {"value": 600, "units": "eV"}}, "hash": "6281748854435351772302253557298760168300196311393562166496400109155487061518992225597828250437023020418695408844746626192396165282036203920903677715327235", "id": "MD_6281748854435351772302253"} |
PO_1004240706365810269204536 | 1004240706365810269204536649479033057499605655952593218153497155138278145962760690671607729735207074537770828888181037258087787438299459325829335371827926 | 2025-04-16T21:30:02 | DS_yq2whjjndyq5_0 | 1 | VASP | DFT-PBE | -103.813 | [
[
4.380429808235591,
0.01463143650790737,
0.4048797935875638
],
[
-1.155161883549356,
0.5125905872611207,
0.2711309799535358
],
[
-0.6688924096184454,
0.001526388102287732,
0.6431168470423708
],
[
0.1578556347673615,
0.4691224541804046,
-2.438353976110416
... | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | null | null | null | null | null | null | 4.399126 | 2.533425 | null | CO_6483320096677653801733122 | 6483320096677653801733122058523041453635479199442751429737392667576278014811837138374402237947585589847153844691499403003175705081394108589728453233295399 | 10908889376254335774717545251585697125852599740333970688121866310619535946990682165229994224186737317834996194534590219650446280149767642281920110797331059 | [
[
15.63295833783864,
0,
0.9025692697345962
],
[
0,
2.763542713517723,
0
],
[
0,
0,
4.512846348672981
]
] | [
[
-0.2419186486911962,
0.04700010363133707,
-0.3280909853490708
],
[
5.271529127290575,
0.8003041218333535,
-0.05923134457635115
],
[
2.61882943233684,
1.86080963377047,
-0.04719813364663736
],
[
3.922185303037138,
-0.08417075650322797,
2.367192912894818
... | [
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
] | [
"gamma_surface",
"gamma_surface/8368_gamma_surface"
] | null | data/MD/2253/MD_6281748854435351772302253.json | null | null | null | {"input": {"encut": {"value": 600, "units": "eV"}}, "hash": "6281748854435351772302253557298760168300196311393562166496400109155487061518992225597828250437023020418695408844746626192396165282036203920903677715327235", "id": "MD_6281748854435351772302253"} |
PO_1004490695409610650077950 | 10044906954096106500779504076256471832971303820242750347578964265857515868504013283597599097639521610496402490589570823633817176674561044194088817156996270 | 2025-04-16T21:21:56 | DS_yq2whjjndyq5_0 | 1 | VASP | DFT-PBE | -12.606492 | [
[
0,
0.333833,
0
],
[
0,
-0.333833,
0
],
[
0,
0.333833,
0
],
[
0,
-0.333833,
0
]
] | [
[
0.9481449674640016,
0,
0
],
[
0,
-2.210359303727521,
0
],
[
0,
0,
0.6847304384283274
]
] | null | null | null | null | null | null | 0.333833 | 0.333833 | null | CO_6302913148677026622225647 | 6302913148677026622225647823777457661900957000370578393950795722662553324957200801487843828013359145804031264341338842817523589785631027332041267602859760 | 6302913148677026622225647823777457661900957000370578393950795722662553324957200801487843828013359145804031264341338842817523589785631027332041267602859760 | [
[
2.12833857536,
0,
0
],
[
0,
4.4449763298,
0
],
[
0,
0,
3.35501098633
]
] | [
[
0,
0,
0
],
[
0,
1.48166,
1.67751
],
[
1.06417,
2.22249,
0
],
[
1.06417,
3.70415,
1.67751
]
] | [
true,
true,
true
] | Be4 | Be | A | [
"Be"
] | [
1
] | [
4,
4,
4,
4
] | 4 | 1 | 3 | [
1,
1,
1
] | [
"Elast_HCP_Vol/Elastic_HCP_343"
] | null | data/MD/2253/MD_6281748854435351772302253.json | null | null | null | {"input": {"encut": {"value": 600, "units": "eV"}}, "hash": "6281748854435351772302253557298760168300196311393562166496400109155487061518992225597828250437023020418695408844746626192396165282036203920903677715327235", "id": "MD_6281748854435351772302253"} |
PO_1004462403207276084570208 | 1004462403207276084570208318339582146847742321382678031851620228798517680273936776158500381482370422437475667496207813457705596133029840258928892562699683 | 2025-04-16T17:14:02 | DS_yq2whjjndyq5_0 | 1 | VASP | DFT-PBE | -6.266251 | [
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-0.7790897606387042,
0,
0
],
[
0,
-1.0518722955515991,
0
],
[
0,
0,
-0.772704072652013
]
] | null | null | null | null | null | null | 0 | 0 | null | CO_4376855457017911643943290 | 4376855457017911643943290121734967589891798585952441914825464375398339129856141248586849181795006464869333440898944783174760180327301809582076078724722512 | 4376855457017911643943290121734967589891798585952441914825464375398339129856141248586849181795006464869333440898944783174760180327301809582076078724722512 | [
[
2.51322889328,
0,
0
],
[
0,
2.66151404381,
0
],
[
0,
0,
2.51685094833
]
] | [
[
0,
0,
0
],
[
1.25661,
1.33076,
1.25843
]
] | [
true,
true,
true
] | Be2 | Be | A | [
"Be"
] | [
1
] | [
4,
4
] | 2 | 1 | 3 | [
1,
1,
1
] | [
"Elast_BCC_Vol/Elastic_BCC_847"
] | null | data/MD/2253/MD_6281748854435351772302253.json | null | null | null | {"input": {"encut": {"value": 600, "units": "eV"}}, "hash": "6281748854435351772302253557298760168300196311393562166496400109155487061518992225597828250437023020418695408844746626192396165282036203920903677715327235", "id": "MD_6281748854435351772302253"} |
PO_1004455939781566561545115 | 10044559397815665615451151993795721196674549804150734570780902328359666172589782168162807465857413436959943914559920954036899440153489604479120783279040703 | 2025-04-16T15:14:05 | DS_yq2whjjndyq5_0 | 1 | VASP | DFT-PBE | -12.751852 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-0.3633314782170113,
-0.6390032077042775,
-0.766023972679854
],
[
-0.6390032077042775,
-0.4482748597600807,
0.5928261514175254
],
[
-0.766023972679854,
0.5928261514175254,
-0.4558019949357134
]
] | null | null | null | null | null | null | 0 | 0 | null | CO_4667536102640987803958072 | 4667536102640987803958072038675367473026328463062235525989416496808894373599449531979956734322218801676805190905490093781269300276449106077958398311883685 | 8631291966119586557726822512023418280917890248861680973444899342597765808873883844369535010107155372561200539607691482042572029743612886697508997821366229 | [
[
3.16570997238,
0.113794997334,
0.237288996577
],
[
0,
3.16570997238,
-0.197325006127
],
[
0,
0,
3.16570997238
]
] | [
[
0,
0,
0
],
[
1.58285,
1.63975,
0.01998
],
[
1.58285,
0.0569,
1.7015
],
[
0,
1.58285,
1.48419
]
] | [
true,
true,
true
] | Be4 | Be | A | [
"Be"
] | [
1
] | [
4,
4,
4,
4
] | 4 | 1 | 3 | [
1,
1,
1
] | [
"Elast_FCC_Shear/Elastic_FCC_125"
] | null | data/MD/2253/MD_6281748854435351772302253.json | null | null | null | {"input": {"encut": {"value": 600, "units": "eV"}}, "hash": "6281748854435351772302253557298760168300196311393562166496400109155487061518992225597828250437023020418695408844746626192396165282036203920903677715327235", "id": "MD_6281748854435351772302253"} |
PO_1004414651100926518141839 | 10044146511009265181418397935384220176739554031880934493280268632600761476350256272192332674633136090663049626260068958496694780281112550102802344094522965 | 2025-04-17T18:48:22 | DS_yq2whjjndyq5_0 | 1 | VASP | DFT-PBE | -31.133873 | [
[
-0.073178,
0.014653,
0.023548
],
[
0.073178,
-0.014653,
-0.023548
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
2.4258572678830594,
0.09049988504238696,
0.2560407477392645
],
[
0.09049988504238696,
-1.5833425398089545,
-0.3547778020354446
],
[
0.2560407477392645,
-0.3547778020354446,
2.1119955540921596
]
] | null | null | null | null | null | null | 0.078258 | 0.026086 | null | CO_9253646630196181048138733 | 9253646630196181048138733559232687364391567619623267445209389510210175590721544113765573072016402142961248741826430455167761846915306553915679595592515178 | 12872700598025382060769984232235573877690982931964333594946575927840917007139420827278399683397869031832040935835617656050475978241695501315079183662625071 | [
[
0,
3.43488311768,
3.04790210724
],
[
2.94795107841,
0,
2.79092597961
],
[
2.82184910774,
3.52526497841,
0
]
] | [
[
0.72123,
0.87002,
0.72985
],
[
5.04858,
6.09013,
5.10897
],
[
2.8849,
3.48007,
2.91941
],
[
2.8849,
1.76263,
1.39546
],
[
1.41092,
3.48007,
1.52395
],
[
1.47398,
1.71744,
2.91941
]
] | [
true,
true,
true
] | Be4W2 | Be2W | A2B | [
"Be",
"W"
] | [
0.6666666666666666,
0.3333333333333333
] | [
74,
74,
4,
4,
4,
4
] | 6 | 2 | 3 | [
1,
1,
1
] | [
"ElasticDeform_Shear/Elastic_C15_263"
] | null | data/MD/2253/MD_6281748854435351772302253.json | null | null | null | {"input": {"encut": {"value": 600, "units": "eV"}}, "hash": "6281748854435351772302253557298760168300196311393562166496400109155487061518992225597828250437023020418695408844746626192396165282036203920903677715327235", "id": "MD_6281748854435351772302253"} |
PO_1004566762432979880932380 | 10045667624329798809323808861411217161889986631318661844209697670606351066800275571554826054422226922216563491837636453842604882960148490392605945636148912 | 2025-04-16T21:09:01 | DS_yq2whjjndyq5_0 | 1 | VASP | DFT-PBE | -156.82625 | [
[
-0.668449,
0.321936,
-0.479704
],
[
-0.789892,
0.294897,
-0.323602
],
[
0.473062,
0.130175,
-0.268509
],
[
0.043063,
-0.166061,
0.235398
],
[
0.087625,
0.085531,
-0.460104
],
[
0.536791,
0.150375,
-0.226947
],
[
0.... | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | null | null | null | null | null | null | 1.092803 | 0.519169 | null | CO_5624295169903877701776851 | 5624295169903877701776851302220552967062569545197357271970685399976155896600537329034461065715493871047004943390850764630016799945835024960738785441235506 | 966737940628245079010378127806912784517120015764279074926547882520856096202815585968501656768619106980388074128890662678908017207119028249460842190920254 | [
[
4.5720000267,
0,
0
],
[
0,
7.91893625259,
0
],
[
0,
0,
11.1990671158
]
] | [
[
0.19826,
7.88539,
0.09225
],
[
1.32165,
1.93841,
0.10911
],
[
4.57199,
1.28632,
1.96557
],
[
0.00274,
0.00486,
3.73329
],
[
1.07558,
1.95537,
3.87721
],
[
4.40089,
1.29956,
5.66473
],
[
4.46183,
0.03808,
7.... | [
true,
true,
true
] | Be48 | Be | A | [
"Be"
] | [
1
] | [
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4
] | 48 | 1 | 3 | [
1,
1,
1
] | [
"DFTMD_300K/Be_289"
] | null | data/MD/2253/MD_6281748854435351772302253.json | null | null | null | {"input": {"encut": {"value": 600, "units": "eV"}}, "hash": "6281748854435351772302253557298760168300196311393562166496400109155487061518992225597828250437023020418695408844746626192396165282036203920903677715327235", "id": "MD_6281748854435351772302253"} |
PO_1004528956041248901688922 | 10045289560412489016889225422849840545397680404394055636362717247376544681024343803391101357735687635086264593899264816219538720302191385274359074014891774 | 2025-04-16T21:43:25 | DS_yq2whjjndyq5_0 | 1 | VASP | DFT-PBE | -310.754806 | [
[
0.656103,
0.133563,
-0.639692
],
[
-0.124117,
0.368343,
-0.183471
],
[
-0.747859,
-0.67194,
-0.269301
],
[
-0.07751,
0.5293,
1.330216
],
[
0.085504,
-1.170084,
-0.331523
],
[
-0.939412,
0.364395,
1.501567
],
[
0.57... | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | null | null | null | null | null | null | 1.808309 | 0.727575 | null | CO_7879078117501854230403015 | 7879078117501854230403015109771818278097911473229791625394952101143181427594797088915217394750528919365595808881363116073062546493329121323586712020908421 | 11643672564079889891542223239425051076888918872940448408642567497715106978566098783435475600687598377135997682963895349187517609482188996459112863653369124 | [
[
8.69264984131,
0,
0
],
[
0,
8.69264984131,
0
],
[
0,
0,
8.69264984131
]
] | [
[
8.65162,
8.66892,
0.07158
],
[
8.64747,
0.00204,
2.97901
],
[
0.09427,
0.04857,
5.83737
],
[
8.6712,
2.77462,
8.45725
],
[
8.57749,
3.04212,
2.87433
],
[
0.06674,
2.92573,
5.65716
],
[
0.05601,
5.82418,
0.0... | [
true,
true,
true
] | Be27W27 | BeW | AB | [
"Be",
"W"
] | [
0.5,
0.5
] | [
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4
] | 54 | 2 | 3 | [
1,
1,
1
] | [
"DFT_MD_1000K/WBeB2_MD1000K_161"
] | null | data/MD/2253/MD_6281748854435351772302253.json | null | null | null | {"input": {"encut": {"value": 600, "units": "eV"}}, "hash": "6281748854435351772302253557298760168300196311393562166496400109155487061518992225597828250437023020418695408844746626192396165282036203920903677715327235", "id": "MD_6281748854435351772302253"} |
PO_1004565025065267479189580 | 10045650250652674791895804909437846049728087146271902237706309847204831212367454207574008109443187738304931567011213907823100161945178722885940755174096294 | 2025-04-16T17:52:39 | DS_yq2whjjndyq5_0 | 1 | VASP | DFT-PBE | -11.479612 | [
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-0.06883286060243078,
0.3940921942081056,
-0.24484554006544146
],
[
0.3940921942081056,
-0.30344101498450726,
-0.33443803451110754
],
[
-0.24484554006544146,
-0.33443803451110754,
-0.16063297682592173
]
] | null | null | null | null | null | null | 0 | 0 | null | CO_5747378728281777080711551 | 5747378728281777080711551002721933769101494654666150738591919296599598180664132081437467570087894714737996847339649953770125941580255446317622988433345265 | 5747378728281777080711551002721933769101494654666150738591919296599598180664132081437467570087894714737996847339649953770125941580255446317622988433345265 | [
[
2.89755010605,
-0.249954000115,
0.0980779975653
],
[
0,
2.89755010605,
0.223387002945
],
[
0,
0,
2.89755010605
]
] | [
[
0,
0,
0
],
[
1.44877,
1.3238,
1.60951
]
] | [
true,
true,
true
] | BeW | BeW | AB | [
"Be",
"W"
] | [
0.5,
0.5
] | [
74,
4
] | 2 | 2 | 3 | [
1,
1,
1
] | [
"ElasticDeform_Shear/Elastic_B2_181"
] | null | data/MD/2253/MD_6281748854435351772302253.json | null | null | null | {"input": {"encut": {"value": 600, "units": "eV"}}, "hash": "6281748854435351772302253557298760168300196311393562166496400109155487061518992225597828250437023020418695408844746626192396165282036203920903677715327235", "id": "MD_6281748854435351772302253"} |
PO_1004707175181667476911786 | 10047071751816674769117864415349830354500240659429101826946878905098895907555883644281822407646461749884805568323520369294746290666513754706483993592659418 | 2025-04-16T16:51:20 | DS_yq2whjjndyq5_0 | 1 | VASP | DFT-PBE | -310.631283 | [
[
-0.353979,
0.04322,
-0.054574
],
[
0.205424,
0.109368,
-0.138842
],
[
-0.102532,
0.636438,
-0.335678
],
[
0.323049,
-0.281648,
-0.129156
],
[
-0.414624,
0.705795,
-0.36453
],
[
1.389477,
0.589732,
0.741099
],
[
0.4... | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | null | null | null | null | null | null | 1.906477 | 0.793438 | null | CO_1266840252665465093961716 | 12668402526654650939617160191703432145704534158050122576063379011476728392202069353269623558369751085332280555383327720894299063007225115167225285943263926 | 448036210859931762846101772061145282979111761328031871906330866865742772513194888624135622845757647575790570874095785087247666704361479153116939869941017 | [
[
8.69264984131,
0,
0
],
[
0,
8.69264984131,
0
],
[
0,
0,
8.69264984131
]
] | [
[
0.02464,
8.67017,
0.02415
],
[
8.67896,
0.00605,
2.88345
],
[
0.00339,
0.0021,
5.77677
],
[
8.68312,
2.88844,
8.69189
],
[
0.04958,
2.9061,
2.89636
],
[
8.68239,
2.91337,
5.76712
],
[
8.67082,
5.79629,
0.00... | [
true,
true,
true
] | Be27W27 | BeW | AB | [
"Be",
"W"
] | [
0.5,
0.5
] | [
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4
] | 54 | 2 | 3 | [
1,
1,
1
] | [
"DFT_MD_300K/WBeB2_MD300K_93"
] | null | data/MD/2253/MD_6281748854435351772302253.json | null | null | null | {"input": {"encut": {"value": 600, "units": "eV"}}, "hash": "6281748854435351772302253557298760168300196311393562166496400109155487061518992225597828250437023020418695408844746626192396165282036203920903677715327235", "id": "MD_6281748854435351772302253"} |
PO_1004700332976298994974632 | 10047003329762989949746321400396902039317977633661800584698487515618042360439895819185471448737256170555541566064144843727109963154261209376611312486014751 | 2025-04-16T20:19:02 | DS_yq2whjjndyq5_0 | 1 | VASP | DFT-PBE | -8.6778 | [
[
0,
0,
0
]
] | [
[
-393.58706887454787,
-408.43936399049966,
-1200.5667633818964
],
[
-408.43936399049966,
-24.03168258738831,
-172.8392465630466
],
[
-1200.5667633818964,
-172.8392465630466,
-508.2467122715863
]
] | null | null | null | null | null | null | 0 | 0 | null | CO_2628156048815967713872816 | 2628156048815967713872816385498688287481365341105498578473807648644744429188496178151172322510157369290269611283525214370196298255827102336288878818942912 | 2628156048815967713872816385498688287481365341105498578473807648644744429188496178151172322510157369290269611283525214370196298255827102336288878818942912 | [
[
3.189767686448854,
0,
0
],
[
0.2434597888102682,
3.16681129467519,
0
],
[
1.972965272435875,
1.674180439351066,
1.651445787594534
]
] | [
[
0,
0,
0
]
] | [
true,
true,
true
] | W | W | A | [
"W"
] | [
1
] | [
74
] | 1 | 1 | 3 | [
1,
1,
1
] | [
"slice_sample",
"slice_sample/343_slice_sample"
] | null | data/MD/2253/MD_6281748854435351772302253.json | null | null | null | {"input": {"encut": {"value": 600, "units": "eV"}}, "hash": "6281748854435351772302253557298760168300196311393562166496400109155487061518992225597828250437023020418695408844746626192396165282036203920903677715327235", "id": "MD_6281748854435351772302253"} |
PO_1004750340695880349248463 | 10047503406958803492484638802509203948455429748360051729581952872274241409794620316095155120487637217935147363247653627458200252357521514599470217067035195 | 2025-04-16T17:30:38 | DS_yq2whjjndyq5_0 | 1 | VASP | DFT-PBE | -6.019479 | [
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-1.0705252952346662,
0,
0
],
[
0,
-1.0269487013101222,
0
],
[
0,
0,
-1.3795487159813635
]
] | null | null | null | null | null | null | 0 | 0 | null | CO_1170021629868605521277116 | 11700216298686055212771162795188895650527495106761809265380013543411030260017726608866348449587899641721348044161353427976514792412724353545373132721815358 | 11700216298686055212771162795188895650527495106761809265380013543411030260017726608866348449587899641721348044161353427976514792412724353545373132721815358 | [
[
2.72708702087,
0,
0
],
[
0,
2.65388393402,
0
],
[
0,
0,
2.52796697617
]
] | [
[
0,
0,
0
],
[
1.36354,
1.32694,
1.26398
]
] | [
true,
true,
true
] | Be2 | Be | A | [
"Be"
] | [
1
] | [
4,
4
] | 2 | 1 | 3 | [
1,
1,
1
] | [
"Elast_BCC_Vol/Elastic_BCC_98"
] | null | data/MD/2253/MD_6281748854435351772302253.json | null | null | null | {"input": {"encut": {"value": 600, "units": "eV"}}, "hash": "6281748854435351772302253557298760168300196311393562166496400109155487061518992225597828250437023020418695408844746626192396165282036203920903677715327235", "id": "MD_6281748854435351772302253"} |
PO_1004622511156004666848970 | 10046225111560046668489707909758853167708566208895442640864103612920508334358767905496181966798240277885027674622901047996471385694680050207684575869190439 | 2025-04-16T21:38:17 | DS_yq2whjjndyq5_0 | 1 | VASP | DFT-PBE | -98.5875 | [
[
14.06208899148708,
2.052383732192581,
-1.799736511103401
],
[
-1.076518744727662,
-0.3218589739723766,
0.8403827385438309
],
[
0.8214014311114214,
0.2971346076927154,
-1.602714865437237
],
[
-1.321439609124078,
0.1875838323577322,
-0.04654567861689927
... | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | null | null | null | null | null | null | 14.324583 | 3.562065 | null | CO_9833900788410890080730584 | 9833900788410890080730584781947326041930649554719909388614041796264921920819495095069371914892929096966192769054034789554260911006593800461718616916982662 | 9798215481629334291293386797571208609906379868512687162086317313444908440179125794614454390001967726649685585191641113681754787498238225630139279562227312 | [
[
15.58119319383914,
1.377195926405353,
2.248951523759213
],
[
0,
2.754391842810706,
0
],
[
0,
0,
4.497903047518427
]
] | [
[
0.1339692803507775,
-0.5617492434020501,
-0.1512595216866617
],
[
5.289553498683179,
0.9275817116671159,
0.005623160434458541
],
[
2.72366736043686,
1.748030155056867,
0.1261705497482294
],
[
4.03985445212853,
-0.04069606314427232,
2.309922298469957
],... | [
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
] | [
"gamma_surface",
"gamma_surface/5948_gamma_surface"
] | null | data/MD/2253/MD_6281748854435351772302253.json | null | null | null | {"input": {"encut": {"value": 600, "units": "eV"}}, "hash": "6281748854435351772302253557298760168300196311393562166496400109155487061518992225597828250437023020418695408844746626192396165282036203920903677715327235", "id": "MD_6281748854435351772302253"} |
PO_1004614471412704362505175 | 10046144714127043625051751560875799726442238562130648895913007628164646938552710884045580708245963398864894225685523280198127490404197587962770683664709739 | 2025-04-17T18:37:27 | DS_yq2whjjndyq5_0 | 1 | VASP | DFT-PBE | -11.493181 | [
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-0.06063145519592893,
-0.20372816315158654,
0.29195345502322784
],
[
-0.20372816315158654,
-0.10156857732622833,
-0.3077856046568521
],
[
0.29195345502322784,
-0.3077856046568521,
-0.4047116226650659
]
] | null | null | null | null | null | null | 0 | 0 | null | CO_1062363971872607956285836 | 1062363971872607956285836181257421155953329513063378676591696630475803290397523175914888934917852785455434136019721055793633050661129452903995253899805841 | 1062363971872607956285836181257421155953329513063378676591696630475803290397523175914888934917852785455434136019721055793633050661129452903995253899805841 | [
[
2.89755010605,
0.0746399983764,
-0.21664300561
],
[
0,
2.89755010605,
0.235701993108
],
[
0,
0,
2.89755010605
]
] | [
[
0,
0,
0
],
[
1.44877,
1.48609,
1.4583
]
] | [
true,
true,
true
] | BeW | BeW | AB | [
"Be",
"W"
] | [
0.5,
0.5
] | [
74,
4
] | 2 | 2 | 3 | [
1,
1,
1
] | [
"ElasticDeform_Shear/Elastic_B2_529"
] | null | data/MD/2253/MD_6281748854435351772302253.json | null | null | null | {"input": {"encut": {"value": 600, "units": "eV"}}, "hash": "6281748854435351772302253557298760168300196311393562166496400109155487061518992225597828250437023020418695408844746626192396165282036203920903677715327235", "id": "MD_6281748854435351772302253"} |
PO_1004878525389785634087235 | 10048785253897856340872357563257059226216867780654449775239332304412748088282698727953909671658687910640284609131325497929911178290965810078765163563648020 | 2025-04-16T22:03:29 | DS_yq2whjjndyq5_0 | 1 | VASP | DFT-PBE | -102.092 | [
[
1.900607257161589,
-3.465283212187167,
2.033513124682921
],
[
-0.3086261429341039,
-1.151135385712803,
-1.276033061195046
],
[
-0.5945901474981372,
1.489844921856629,
-1.097356645089933
],
[
1.629395299893329,
3.124643009246844,
2.089776709960651
],
... | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | null | null | null | null | null | null | 4.573796 | 2.93969 | null | CO_1241726615916963197050556 | 12417266159169631970505565785782029716513239146345615407786106044251608595419472762358540591535381940009274445289586313627709810076689981468395941494908928 | 11406537884124978116565526424515969638669762122522903607880560463771172484541861578062820014250749239846156601035023905817940664956489835950751337824625711 | [
[
13.44857932906845,
0,
1.901916326946469
],
[
0,
4.48285977635615,
0
],
[
0,
0,
3.169860554910782
]
] | [
[
0.01021909078955067,
0.2013064455534032,
0.1560234920547371
],
[
2.323882469548552,
2.282577906357266,
0.2246879673599137
],
[
2.345037141183011,
-0.1045949080812453,
1.800746209129831
],
[
0.0188158314537548,
2.131478024682939,
1.738368904310416
],
... | [
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
] | [
"gamma_surface",
"gamma_surface/6912_gamma_surface"
] | null | data/MD/2253/MD_6281748854435351772302253.json | null | null | null | {"input": {"encut": {"value": 600, "units": "eV"}}, "hash": "6281748854435351772302253557298760168300196311393562166496400109155487061518992225597828250437023020418695408844746626192396165282036203920903677715327235", "id": "MD_6281748854435351772302253"} |
PO_1003316472966386198354121 | 10033164729663861983541214739011981578312906714389570010853975858819732310296900108636361479477437225466460526161948507342107080363350592938209756704521750 | 2025-04-16T21:43:16 | DS_yq2whjjndyq5_0 | 1 | VASP | DFT-PBE | -12.75339 | [
[
0,
0.222496,
0
],
[
0,
-0.222496,
0
],
[
0,
0.222496,
0
],
[
0,
-0.222496,
0
]
] | [
[
2.111292073598581,
0,
0
],
[
0,
-0.6998719026620813,
0
],
[
0,
0,
-1.3407704070275246
]
] | null | null | null | null | null | null | 0.222496 | 0.222496 | null | CO_1263318313023203753609084 | 12633183130232037536090845623145507798843026574617376752925831117017750433496533292892638913966081731662465745967546281829022147844892072002657526855905501 | 12633183130232037536090845623145507798843026574617376752925831117017750433496533292892638913966081731662465745967546281829022147844892072002657526855905501 | [
[
2.04667854309,
0,
0
],
[
0,
3.94631171227,
0
],
[
0,
0,
3.73131990433
]
] | [
[
0,
0,
0
],
[
0,
1.31544,
1.86566
],
[
1.02334,
1.97316,
0
],
[
1.02334,
3.28859,
1.86566
]
] | [
true,
true,
true
] | Be4 | Be | A | [
"Be"
] | [
1
] | [
4,
4,
4,
4
] | 4 | 1 | 3 | [
1,
1,
1
] | [
"Elast_HCP_Vol/Elastic_HCP_940"
] | null | data/MD/2253/MD_6281748854435351772302253.json | null | null | null | {"input": {"encut": {"value": 600, "units": "eV"}}, "hash": "6281748854435351772302253557298760168300196311393562166496400109155487061518992225597828250437023020418695408844746626192396165282036203920903677715327235", "id": "MD_6281748854435351772302253"} |
PO_1003549053478206205094531 | 10035490534782062050945316543331742852343402604927740335536374599958871588744717396089774911422247546788576169625745628752755253378184852258640262170558937 | 2025-04-16T16:08:05 | DS_yq2whjjndyq5_0 | 1 | VASP | DFT-PBE | -6.094568 | [
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-0.3834508580541135,
0.7718906791827279,
-0.3605515100523429
],
[
0.7718906791827279,
-0.4251904510127277,
0.7237785678216782
],
[
-0.3605515100523429,
0.7237785678216782,
-0.8269041520144493
]
] | null | null | null | null | null | null | 0 | 0 | null | CO_2233078895042259140630016 | 2233078895042259140630016414713287622357239420321814132631872268166741092589591109446465141581116957070850379113296250015049524634772501550617874700371960 | 2233078895042259140630016414713287622357239420321814132631872268166741092589591109446465141581116957070850379113296250015049524634772501550617874700371960 | [
[
2.53825998306,
-0.249846994877,
0.0988570004702
],
[
0,
2.53825998306,
-0.162687003613
],
[
0,
0,
2.53825998306
]
] | [
[
0,
0,
0
],
[
1.26913,
1.14421,
1.23722
]
] | [
true,
true,
true
] | Be2 | Be | A | [
"Be"
] | [
1
] | [
4,
4
] | 2 | 1 | 3 | [
1,
1,
1
] | [
"Elast_BCC_Shear/Elastic_BCC_88"
] | null | data/MD/2253/MD_6281748854435351772302253.json | null | null | null | {"input": {"encut": {"value": 600, "units": "eV"}}, "hash": "6281748854435351772302253557298760168300196311393562166496400109155487061518992225597828250437023020418695408844746626192396165282036203920903677715327235", "id": "MD_6281748854435351772302253"} |
PO_1003483855970727936953985 | 10034838559707279369539850513628067104813639355707807408779248461376559916688240377992784053649005451496755621312066862924893340951306559952097256376218390 | 2025-04-16T18:30:26 | DS_yq2whjjndyq5_0 | 1 | VASP | DFT-PBE | -99.6255 | [
[
0.2432975678949023,
-0.06069917292312291,
0.4792266083645416
],
[
0.553730869308281,
-3.243758767355371,
-1.419979207719003
],
[
-2.114322910504229,
3.96313585276721,
-2.0482989553543
],
[
-0.6465139085997195,
0.4746248064742462,
0.1436097313448118
],
... | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | null | null | null | null | null | null | 6.184599 | 3.917231 | null | CO_9095528309488713370695135 | 909552830948871337069513599118175553293811288078812238008764556250767382396085780443537540068624302864144581726304361944834317652790312772462606105204089 | 1716125221635716035058882983217135878002688281810603574818482063097693281683878526315183234372782979384259189650589448689974541038824677301243917614842368 | [
[
13.49370914255528,
2.248951523759213,
0
],
[
0,
4.497903047518427,
0
],
[
0,
0,
3.180497745732636
]
] | [
[
-0.001256860097107928,
0.4640832358561476,
-0.09707735750042192
],
[
2.263610654891812,
2.427618147563412,
0.1839447642119993
],
[
2.399575595396779,
-0.1453471412298574,
1.777971257370185
],
[
0.03894435300893109,
2.64814128460154,
1.517774107266749
]... | [
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
] | [
"gamma_surface",
"gamma_surface/4260_gamma_surface"
] | null | data/MD/2253/MD_6281748854435351772302253.json | null | null | null | {"input": {"encut": {"value": 600, "units": "eV"}}, "hash": "6281748854435351772302253557298760168300196311393562166496400109155487061518992225597828250437023020418695408844746626192396165282036203920903677715327235", "id": "MD_6281748854435351772302253"} |
PO_1003644302408009259524100 | 10036443024080092595241005333448709465463295427009037414441255066942599834226477173780592323670861201172969898373595633017012182871338734428159020987824952 | 2025-04-16T20:09:34 | DS_yq2whjjndyq5_0 | 1 | VASP | DFT-PBE | -232.506906 | [
[
-0.040478,
-0.012472,
-0.123619
],
[
-0.044954,
0.023146,
0.042795
],
[
-0.086282,
-0.020876,
-0.131544
],
[
-0.15684,
0.085311,
-0.058606
],
[
-0.240531,
0.105848,
-0.08076
],
[
-0.082897,
-0.031051,
-0.002312
],
[
... | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | null | null | null | null | null | null | 0.379698 | 0.162845 | null | CO_1070824429405898670757073 | 10708244294058986707570732793282170097391327881340345076010857179922267226676137561736659953584344080491581233964261769828923045102622805860319282599734991 | 11461214168097729550744941933587987760882764879105137106278013660315039837368678565264292969911793994875946952038202854187510655032684787365451372814565426 | [
[
10.2955503464,
0,
0
],
[
0,
6.86369991302,
0
],
[
0,
0,
6.86369991302
]
] | [
[
0.00016,
0.00088,
0.00273
],
[
10.29154,
6.86144,
3.42695
],
[
0.00193,
3.43467,
0.00237
],
[
0.00484,
3.42844,
3.43546
],
[
3.43211,
6.86156,
6.86362
],
[
3.4365,
0.00113,
3.42995
],
[
3.43167,
3.43233,
0.... | [
true,
true,
true
] | Be36W12 | Be3W | A3B | [
"Be",
"W"
] | [
0.75,
0.25
] | [
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4
] | 48 | 2 | 3 | [
1,
1,
1
] | [
"DFT_MD_1000K/WBeL12_MD1000K_8"
] | null | data/MD/2253/MD_6281748854435351772302253.json | null | null | null | {"input": {"encut": {"value": 600, "units": "eV"}}, "hash": "6281748854435351772302253557298760168300196311393562166496400109155487061518992225597828250437023020418695408844746626192396165282036203920903677715327235", "id": "MD_6281748854435351772302253"} |
PO_1003765686545179464205841 | 10037656865451794642058416320792726259953716965853146300244366782851751560359600747704310674338560387980712910637293394270849634450393175871767460110214309 | 2025-04-16T17:08:48 | DS_yq2whjjndyq5_0 | 1 | VASP | DFT-PBE | -263.027036 | [
[
0.149625,
-0.102077,
0.126421
],
[
0.264536,
-0.330777,
0.143393
],
[
0.122786,
0.05535,
0.189738
],
[
-0.009142,
-0.010726,
0.126627
],
[
0.016158,
0.105084,
0.12562
],
[
-0.152379,
0.051868,
0.178538
],
[
-0.0127... | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | null | null | null | null | null | null | 0.842209 | 0.369504 | null | CO_7149275304335963913411099 | 7149275304335963913411099231934146199144576058957981970908505498996960773905454288363217467707075233029746294206055419213868001109169059886997382963692487 | 4596288046529953473620175971715257089655525270789345468350785937073026129791286383031184259992990588010623657640465990209345160100354281766122843749875049 | [
[
0,
6.31799983978,
6.31799983978
],
[
6.31799983978,
0,
6.31799983978
],
[
6.31799983978,
6.31799983978,
0
]
] | [
[
0.79117,
0.79275,
0.7853
],
[
11.83731,
11.856,
11.84086
],
[
3.94039,
3.94302,
0.78579
],
[
8.68085,
8.68752,
11.8436
],
[
3.95174,
0.78254,
3.94738
],
[
8.69873,
11.84601,
8.6818
],
[
7.10379,
3.95041,
3.... | [
true,
true,
true
] | Be32W16 | Be2W | A2B | [
"Be",
"W"
] | [
0.6666666666666666,
0.3333333333333333
] | [
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4
] | 48 | 2 | 3 | [
1,
1,
1
] | [
"DFT_MD_1000K/WBeL12_MD300K_17"
] | null | data/MD/2253/MD_6281748854435351772302253.json | null | null | null | {"input": {"encut": {"value": 600, "units": "eV"}}, "hash": "6281748854435351772302253557298760168300196311393562166496400109155487061518992225597828250437023020418695408844746626192396165282036203920903677715327235", "id": "MD_6281748854435351772302253"} |
PO_1003723862095230196896184 | 10037238620952301968961846585344158637884749066656005428440507289346408072252461278797124017058099933330395762584555791725926740997690637887930964430364535 | 2025-04-16T17:14:02 | DS_yq2whjjndyq5_0 | 1 | VASP | DFT-PBE | -8.85629 | [
[
0,
0,
0
]
] | [
[
207.03210600737282,
-136.56421967432567,
-139.72804065023593
],
[
-136.56421967432567,
-618.3968653251741,
138.44228977030397
],
[
-139.72804065023593,
138.44228977030397,
813.1812579748262
]
] | null | null | null | null | null | null | 0 | 0 | null | CO_6094523046810001192046314 | 6094523046810001192046314628172201878210508755991234543427659805415164284445097907988038173499431917657767919374878499671055331653610314024896987896969857 | 6094523046810001192046314628172201878210508755991234543427659805415164284445097907988038173499431917657767919374878499671055331653610314024896987896969857 | [
[
3.154890193754137,
0,
0
],
[
0.04452869344039019,
3.309838905725835,
0
],
[
1.626388485658549,
1.62870502583753,
1.533556468486131
]
] | [
[
0,
0,
0
]
] | [
true,
true,
true
] | W | W | A | [
"W"
] | [
1
] | [
74
] | 1 | 1 | 3 | [
1,
1,
1
] | [
"slice_sample",
"slice_sample/125_slice_sample"
] | null | data/MD/2253/MD_6281748854435351772302253.json | null | null | null | {"input": {"encut": {"value": 600, "units": "eV"}}, "hash": "6281748854435351772302253557298760168300196311393562166496400109155487061518992225597828250437023020418695408844746626192396165282036203920903677715327235", "id": "MD_6281748854435351772302253"} |
PO_1003703813498097663935326 | 10037038134980976639353266183195917218138559495889430145943530950102620923723630570464402554427326600642934144040176253465900871193166131068153966215898571 | 2025-04-16T16:43:28 | DS_yq2whjjndyq5_0 | 1 | VASP | DFT-PBE | 0.650408 | [
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-0.5799120321304341,
0,
0
],
[
0,
-0.5799120321304341,
0
],
[
0,
0,
-0.5799120321304341
]
] | null | null | null | null | null | null | 0 | 0 | null | CO_8438268722034076756641796 | 8438268722034076756641796714309676589886065381957168540934369538328399409818182772543426468231318524503672590185304297126345525556457725521596718082235579 | 8438268722034076756641796714309676589886065381957168540934369538328399409818182772543426468231318524503672590185304297126345525556457725521596718082235579 | [
[
4.76760015488,
0,
0
],
[
0,
4.76760015488,
0
],
[
0,
0,
4.76760015488
]
] | [
[
0,
0,
0
],
[
2.3838,
2.3838,
2.3838
]
] | [
true,
true,
true
] | BeW | BeW | AB | [
"Be",
"W"
] | [
0.5,
0.5
] | [
74,
4
] | 2 | 2 | 3 | [
1,
1,
1
] | [
"EOS/EOS_B2_132"
] | null | data/MD/2253/MD_6281748854435351772302253.json | null | null | null | {"input": {"encut": {"value": 600, "units": "eV"}}, "hash": "6281748854435351772302253557298760168300196311393562166496400109155487061518992225597828250437023020418695408844746626192396165282036203920903677715327235", "id": "MD_6281748854435351772302253"} |
PO_1003743211265828857733011 | 10037432112658288577330119218525253723480728409799188898849400045046513588916805255308496160105632521837109321295620127391463791590066819724647934706823922 | 2025-04-16T20:12:06 | DS_yq2whjjndyq5_0 | 1 | VASP | DFT-PBE | -466.867 | [
[
-0.6493474003442207,
-0.3671140042442801,
0.2468647005978202
],
[
0.3428027284872586,
-1.026522209750894,
0.2432910550019226
],
[
1.126348439620534,
0.4532694117768389,
0.3080956377591943
],
[
0.1951252101340542,
-0.07760839063487199,
0.5715950435925233
... | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | null | null | null | null | null | null | 2.231517 | 1.143432 | null | CO_2592669056608593785366959 | 2592669056608593785366959187772994325374168830430507787931699432218897692927525346455661190694970696956904783086091248806070585260186903600149639475969346 | 315037043561504258438086163126281206341216882902131524522960941037969875729903741167270830833434988643552120691251361602429436310845007797900581636331340 | [
[
9.519889831630064,
-0.000005422419660337252,
-0.000001070366112619053
],
[
-0.000005422419629157166,
9.51988997141216,
-0.000002246924139096217
],
[
-0.000001070366097679527,
-0.00000224692411919253,
9.51989127447242
]
] | [
[
1.604321673953615,
1.600861243686255,
1.53808452883598
],
[
-0.03688222284960612,
0.07443783575123991,
3.104624129870465
],
[
1.526442437936485,
1.58524141247943,
4.70824274376976
],
[
0.007400860571807662,
-0.007672700592810652,
6.344133890162507
],
... | [
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",
"vacancy/2272_vacancy"
] | null | data/MD/2253/MD_6281748854435351772302253.json | null | null | null | {"input": {"encut": {"value": 600, "units": "eV"}}, "hash": "6281748854435351772302253557298760168300196311393562166496400109155487061518992225597828250437023020418695408844746626192396165282036203920903677715327235", "id": "MD_6281748854435351772302253"} |
PO_1003726898797535809224212 | 10037268987975358092242126408001790348623705788349590538747418706543934946965380443413627114967084160298383181618384311111490725729187228800651950412475243 | 2025-04-16T15:09:27 | DS_yq2whjjndyq5_0 | 1 | VASP | DFT-PBE | -99.6435 | [
[
-3.515952260230415,
0.03879143491653591,
-0.2016933691329813
],
[
-1.116948301575879,
-0.3737440302329342,
-3.586956255311498
],
[
3.859789996331848,
-0.8918209553606387,
3.569731392409736
],
[
1.58819818120092,
-0.3400648326590663,
1.048402875669669
]... | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | null | null | null | null | null | null | 10.891376 | 4.359882 | null | CO_4111724047183790392343382 | 4111724047183790392343382136153165553171794520036896664358955221191138397171960179796956792965045435393285422733911573972574831908418496532333221367385802 | 8297970035629171555339324108645388789356328573838758187529837727627610785436806403350406253883176268203495239877126214847163145411414409821102360837877491 | [
[
15.5290817998129,
1.647107857259375,
3.58628782708492
],
[
0,
2.745179762098958,
0
],
[
0,
0,
4.48285977635615
]
] | [
[
0.2248539873727408,
-0.4480628646183767,
0.5314310210595939
],
[
5.228059713932026,
0.9281955917145451,
0.2028973356763188
],
[
2.530128065483565,
1.641191246802244,
0.1317314601778781
],
[
3.810256784389281,
-0.0803096162049074,
2.331849740164122
],
... | [
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
] | [
"gamma_surface",
"gamma_surface/8231_gamma_surface"
] | null | data/MD/2253/MD_6281748854435351772302253.json | null | null | null | {"input": {"encut": {"value": 600, "units": "eV"}}, "hash": "6281748854435351772302253557298760168300196311393562166496400109155487061518992225597828250437023020418695408844746626192396165282036203920903677715327235", "id": "MD_6281748854435351772302253"} |
PO_1003999874872551795614786 | 10039998748725517956147864428010305990438499480185611873928122219438474585501506769130280325752787396513220380736216317977337604129801155887825688338799525 | 2025-04-16T18:24:27 | DS_yq2whjjndyq5_0 | 1 | VASP | DFT-PBE | -100.084 | [
[
9.994924656347745,
2.82662601300139,
-1.605712629103736
],
[
-0.9009875196208801,
0.1041880720149597,
0.4043651240473251
],
[
1.900898791345323,
-0.2067680781129214,
-1.149290373081266
],
[
-1.84686117478987,
-0.3064085635276962,
-0.2958790050510408
],... | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | null | null | null | null | null | null | 10.510311 | 3.053105 | null | CO_1279178776049453923360200 | 12791787760494539233602004075302630693774580316446532102748624479517280410205887856189876837733048044847138520579829564146977183175036613727638897221398110 | 8650657816874215879056110041246880190316647890518840525309534103140304729688874478228424503383072632328389245116790046934950129485183286737586887406916676 | [
[
15.58119319383914,
2.478952661529635,
2.248951523759213
],
[
0,
2.754391842810706,
0
],
[
0,
0,
4.497903047518427
]
] | [
[
0.2688729207737458,
0.1509411616620644,
-0.1451566312151381
],
[
5.295538169145568,
0.9064980100381399,
0.02564059198105151
],
[
2.688004697681481,
1.85301293316808,
0.05596057432364382
],
[
4.072467914648322,
0.02057994159005405,
2.301444237814922
],
... | [
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
] | [
"gamma_surface",
"gamma_surface/6747_gamma_surface"
] | null | data/MD/2253/MD_6281748854435351772302253.json | null | null | null | {"input": {"encut": {"value": 600, "units": "eV"}}, "hash": "6281748854435351772302253557298760168300196311393562166496400109155487061518992225597828250437023020418695408844746626192396165282036203920903677715327235", "id": "MD_6281748854435351772302253"} |
PO_1003947372485758734292368 | 10039473724857587342923685682044691171462854904861901944777877891361796006179337718362335553404039987269992808931828891975839287826942403829325109002761799 | 2025-04-16T21:37:22 | DS_yq2whjjndyq5_0 | 1 | VASP | DFT-PBE | -6.115755 | [
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-0.38586638450092153,
-0.42665314867637844,
-0.6027379175697931
],
[
-0.42665314867637844,
-0.7771716200541378,
-0.5103349963949243
],
[
-0.6027379175697931,
-0.5103349963949243,
-0.5818967072022825
]
] | null | null | null | null | null | null | 0 | 0 | null | CO_7870580121808338187809152 | 787058012180833818780915281101108424224618628164776193576434519990416005233032401749999441053441906329969378417420281508436882385115927519309131496049950 | 787058012180833818780915281101108424224618628164776193576434519990416005233032401749999441053441906329969378417420281508436882385115927519309131496049950 | [
[
2.53825998306,
0.121333003044,
0.186398997903
],
[
0,
2.53825998306,
0.121180996299
],
[
0,
0,
2.53825998306
]
] | [
[
0,
0,
0
],
[
1.26913,
1.3298,
1.42292
]
] | [
true,
true,
true
] | Be2 | Be | A | [
"Be"
] | [
1
] | [
4,
4
] | 2 | 1 | 3 | [
1,
1,
1
] | [
"Elast_BCC_Shear/Elastic_BCC_504"
] | null | data/MD/2253/MD_6281748854435351772302253.json | null | null | null | {"input": {"encut": {"value": 600, "units": "eV"}}, "hash": "6281748854435351772302253557298760168300196311393562166496400109155487061518992225597828250437023020418695408844746626192396165282036203920903677715327235", "id": "MD_6281748854435351772302253"} |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.