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PO_1001987500900716929696175 | 10019875009007169296961751447964521857783707312785881463108293544327784915779061283436421779354712519574735616210593490634201299946348213757827766099545442 | 2025-04-16T20:58:52 | DS_yq2whjjndyq5_0 | 1 | VASP | DFT-PBE | -230.95271 | [
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PO_1002047366950430474707590 | 1002047366950430474707590602554367392505816488410691124583791476455097845600669964919957099447536043437649552165798687063045748439525678257121904442449148 | 2025-04-16T18:08:39 | DS_yq2whjjndyq5_0 | 1 | VASP | DFT-PBE | -310.892372 | [
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true
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PO_4921030486364449379371049 | 4921030486364449379371049568476523370911253774761368332820701922740864627889097269204371240365535949806219951607687555350795074766763107756224461639564739 | 2025-04-16T16:08:33 | DS_yq2whjjndyq5_0 | 1 | VASP | DFT-PBE | -12.092233 | [
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4
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1
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PO_4929192294462334495439397 | 4929192294462334495439397240997237935970924213225630973516029573175577412819170523432467228737486003909206176200491768604932688768735202517948100510717426 | 2025-04-16T15:44:12 | DS_yq2whjjndyq5_0 | 1 | VASP | DFT-PBE | -12.470465 | [
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true,
true
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4,
4,
4
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1,
1,
1
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PO_4929822119515702338967925 | 4929822119515702338967925323419156811842723515619858842803569026132937957952481786176267528786846656172292235971931120043050056134185112387732816120127517 | 2025-04-16T21:23:51 | DS_yq2whjjndyq5_0 | 1 | VASP | DFT-PBE | -10.839129 | [
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[
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[
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0.5
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74,
4
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1,
1,
1
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PO_4929786175369003997424042 | 492978617536900399742404250136276760826463301017065570948216900052414392244385926106676022373297595737070482937952760987413395394973045027297057484915029 | 2025-04-16T18:04:40 | DS_yq2whjjndyq5_0 | 1 | VASP | DFT-PBE | 12.441831 | [
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true
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4
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1,
1,
1
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PO_4929966440444698101069385 | 4929966440444698101069385877455962987803304595164865524396092355774213777297207430112373881452967586866483700921714086336521650505549083713856515292255328 | 2025-04-16T18:28:43 | DS_yq2whjjndyq5_0 | 1 | VASP | DFT-PBE | -256.063326 | [
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[
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[
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[
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] | null | null | null | null | null | null | 3.728574 | 1.72252 | null | CO_6974610331803208411697284 | 6974610331803208411697284384420450525137046230974886099202188346231638767392949656899187403973698689093027059104537062575758628406919306920800296418969533 | 8014051900991434391035555770712132159403034642494021569585736694366708507041328663720630169731000116715443455598930714011699864516414590634242501545884938 | [
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[
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true
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] | 48 | 2 | 3 | [
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1,
1
] | [
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PO_4928468484453024959966604 | 4928468484453024959966604878452339718557567334394151151317607391065797403971078161327313151814567702087719577811008332055360925954314867244513955215241789 | 2025-04-16T18:58:19 | DS_yq2whjjndyq5_0 | 1 | VASP | DFT-PBE | -5.982861 | [
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[
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[
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0
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[
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] | null | null | null | null | null | null | 0 | 0 | null | CO_5132063640853074479250588 | 5132063640853074479250588111888396231599234550752845441678710881560434431957322205633400313222726761380797418575999069029383828564307304550518113665999854 | 5132063640853074479250588111888396231599234550752845441678710881560434431957322205633400313222726761380797418575999069029383828564307304550518113665999854 | [
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] | [
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[
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true,
true
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1
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4,
4
] | 2 | 1 | 3 | [
1,
1,
1
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PO_4928580884623553259958150 | 4928580884623553259958150735924189792041907776050363226909459997921947216092216398369402635643550456037977039086293078398006660863956234745215450438416642 | 2025-04-16T17:07:04 | DS_yq2whjjndyq5_0 | 1 | VASP | DFT-PBE | -97.4009 | [
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[
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[
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] | null | null | null | null | null | null | 15.908072 | 4.594312 | null | CO_4176978063913500080986276 | 4176978063913500080986276870937891855753158691713297877100869404263853405875017035564742007531940825374767071092795657382130994548355487893971942530988799 | 9204843324954029981476771467058201894245078231439132580939502432492568586879652888438483880434991775166175510571028869127664711033188508682620688200438221 | [
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[
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true,
true
] | W12 | W | A | [
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1
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74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74
] | 12 | 1 | 3 | [
1,
1,
1
] | [
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"gamma_surface/6150_gamma_surface"
] | null | data/MD/2253/MD_6281748854435351772302253.json | null | null | null | {"input": {"encut": {"value": 600, "units": "eV"}}, "hash": "6281748854435351772302253557298760168300196311393562166496400109155487061518992225597828250437023020418695408844746626192396165282036203920903677715327235", "id": "MD_6281748854435351772302253"} |
PO_4928920927314358825126822 | 4928920927314358825126822601160754526925581879843458534582294486036606387268828803211970179129307683892415559329406498974758991869096061977626673990332396 | 2025-04-16T21:21:56 | DS_yq2whjjndyq5_0 | 1 | VASP | DFT-PBE | -18.865953 | [
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[
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[
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[
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[
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] | null | null | null | null | null | null | 0 | 0 | null | CO_8214137381374590333559676 | 8214137381374590333559676904481056954114735106580271960702255555722443910848246677582569429183093492216562474009716084623912058005893766494561755130205483 | 8214137381374590333559676904481056954114735106580271960702255555722443910848246677582569429183093492216562474009716084623912058005893766494561755130205483 | [
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[
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[
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] | [
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true,
true
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0.25
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74,
4,
4,
4
] | 4 | 2 | 3 | [
1,
1,
1
] | [
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] | null | data/MD/2253/MD_6281748854435351772302253.json | null | null | null | {"input": {"encut": {"value": 600, "units": "eV"}}, "hash": "6281748854435351772302253557298760168300196311393562166496400109155487061518992225597828250437023020418695408844746626192396165282036203920903677715327235", "id": "MD_6281748854435351772302253"} |
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] | null | null | null | null | null | null | 0 | 0 | null | CO_3194838420517827762013845 | 3194838420517827762013845214276738815925836360489621077384264978033040239399858462687536408848357510519907382577433367499884492930991688157985854745517970 | 3194838420517827762013845214276738815925836360489621077384264978033040239399858462687536408848357510519907382577433367499884492930991688157985854745517970 | [
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[
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0
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[
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0
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[
1.57206,
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1.60587
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] | [
true,
true,
true
] | BeW | BeW | AB | [
"Be",
"W"
] | [
0.5,
0.5
] | [
74,
4
] | 2 | 2 | 3 | [
1,
1,
1
] | [
"ElasticDeform_Vol/Elastic_B2_482"
] | null | data/MD/2253/MD_6281748854435351772302253.json | null | null | null | {"input": {"encut": {"value": 600, "units": "eV"}}, "hash": "6281748854435351772302253557298760168300196311393562166496400109155487061518992225597828250437023020418695408844746626192396165282036203920903677715327235", "id": "MD_6281748854435351772302253"} |
PO_4902956253245677228737178 | 4902956253245677228737178734539378122202022388270206184475561659108357860231307551886856525961972727775674044888181466082325905717177817528119498591358341 | 2025-04-16T18:04:13 | DS_yq2whjjndyq5_0 | 1 | VASP | DFT-PBE | -226.659915 | [
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[
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[
1.37196,
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[
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2.252817
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[
0.668779,
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0.964415
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[
2.67535,
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[
0.5481... | [
[
0,
0,
0
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[
0,
0,
0
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[
0,
0,
0
]
] | null | null | null | null | null | null | 3.857963 | 1.519573 | null | CO_3694528164945477960033134 | 3694528164945477960033134199649218330735072952029537190230463826429979672070850041705561098061867124930271650218416951276235143469341953615183031039962703 | 6365569612048509697486741978705500605468056731934507157798833913036991840831478478131325206627718253399850747201973154187358380736088183311613386922813287 | [
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[
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[
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[
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[
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[
3.44468,
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[
3.2831,
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[
3.45643,
3.43155,
6.... | [
true,
true,
true
] | Be36W12 | Be3W | A3B | [
"Be",
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0.75,
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4,
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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_864"
] | null | data/MD/2253/MD_6281748854435351772302253.json | null | null | null | {"input": {"encut": {"value": 600, "units": "eV"}}, "hash": "6281748854435351772302253557298760168300196311393562166496400109155487061518992225597828250437023020418695408844746626192396165282036203920903677715327235", "id": "MD_6281748854435351772302253"} |
PO_4902906856919179345513846 | 4902906856919179345513846929515489923764131514409530191738028314234503810753888726096741600239115798563083844259735041398843605221751134306749808054282532 | 2025-04-16T17:21:11 | DS_yq2whjjndyq5_0 | 1 | VASP | DFT-PBE | -230.382457 | [
[
0.516723,
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],
[
-0.521755,
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0.398223
],
[
-0.053302,
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1.114508
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[
0.161047,
1.930562,
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],
[
-1.356504,
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0.00303
],
[
-0.416148,
0.955243,
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],
[
1... | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | null | null | null | null | null | null | 2.254333 | 0.871444 | null | CO_7012860684826012581214006 | 7012860684826012581214006377366191634701144476364226417147309977962475006793338936612899334199619329131156199968150178200104931457502908020272166604305973 | 1288150812805826005664706228680702046120488134298182333697770380340051210025144000469933745221723494706510832630350442412434934368754502141174776141821147 | [
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0,
0
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[
0,
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0
],
[
0,
0,
6.86369991302
]
] | [
[
10.26835,
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],
[
0.00673,
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[
0.00429,
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[
10.27591,
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[
3.50515,
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[
3.45333,
6.83906,
3.48909
],
[
3.37518,
3.37826,
... | [
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,
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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_791"
] | null | data/MD/2253/MD_6281748854435351772302253.json | null | null | null | {"input": {"encut": {"value": 600, "units": "eV"}}, "hash": "6281748854435351772302253557298760168300196311393562166496400109155487061518992225597828250437023020418695408844746626192396165282036203920903677715327235", "id": "MD_6281748854435351772302253"} |
PO_4904961425607711457057045 | 4904961425607711457057045058104463724632429436780822569900087623674920230202046568995858570360420741484424973259696851210620662849040414279866702490505961 | 2025-04-16T21:28:46 | DS_yq2whjjndyq5_0 | 1 | VASP | DFT-PBE | -6.068156 | [
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-0.5571386377828239,
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[
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0.18237920601668536
],
[
0.1264420522494245,
0.18237920601668536,
-0.7194390961868167
]
] | null | null | null | null | null | null | 0 | 0 | null | CO_1311737403398650105178598 | 13117374033986501051785988916338116197287341693477446415532909793442546600315643394737030205911225968403665789575565358487161753698205110980970569251910193 | 13117374033986501051785988916338116197287341693477446415532909793442546600315643394737030205911225968403665789575565358487161753698205110980970569251910193 | [
[
2.53825998306,
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],
[
0,
2.53825998306,
-0.0421839989722
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[
0,
0,
2.53825998306
]
] | [
[
0,
0,
0
],
[
1.26913,
1.32491,
1.22921
]
] | [
true,
true,
true
] | Be2 | Be | A | [
"Be"
] | [
1
] | [
4,
4
] | 2 | 1 | 3 | [
1,
1,
1
] | [
"Elast_BCC_Shear/Elastic_BCC_702"
] | null | data/MD/2253/MD_6281748854435351772302253.json | null | null | null | {"input": {"encut": {"value": 600, "units": "eV"}}, "hash": "6281748854435351772302253557298760168300196311393562166496400109155487061518992225597828250437023020418695408844746626192396165282036203920903677715327235", "id": "MD_6281748854435351772302253"} |
PO_4904391739790397933282200 | 4904391739790397933282200119355230382240715523799058616464780879163238495546972349232032392433389481512763965059076954717608048946167183342918388134322805 | 2025-04-16T16:10:12 | DS_yq2whjjndyq5_0 | 1 | VASP | DFT-PBE | -102.715 | [
[
1.68834707991357,
1.392397990896746,
-3.135217181785852
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[
0.1929032005809846,
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[
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[
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0.3137547725960754,
4.520687391040316
... | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | null | null | null | null | null | null | 4.561204 | 2.671781 | null | CO_6749121590938636405455167 | 6749121590938636405455167458067886660159461158170812414672304796019237281039982289989001117908694038576543052113136130167763011155709173767370098427549667 | 4240146165260816072613110458187913629844918471529156256341094043190672629172203938278169179584979981436731583368085493797909185146417865327034564075503267 | [
[
15.63295833783864,
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],
[
0,
2.763542713517723,
0
],
[
0,
0,
4.512846348672981
]
] | [
[
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[
5.244490955201541,
1.221556064380256,
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[
2.656855035274786,
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],
[
3.910032112098155,
0.2505656693592851,
1.519380307390848
],
... | [
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/8783_gamma_surface"
] | null | data/MD/2253/MD_6281748854435351772302253.json | null | null | null | {"input": {"encut": {"value": 600, "units": "eV"}}, "hash": "6281748854435351772302253557298760168300196311393562166496400109155487061518992225597828250437023020418695408844746626192396165282036203920903677715327235", "id": "MD_6281748854435351772302253"} |
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