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"DFT_MD_1000K/WBeC36_MD1000K_137"
] | null | data/MD/2253/MD_6281748854435351772302253.json | null | null | null | {"input": {"encut": {"value": 600, "units": "eV"}}, "hash": "6281748854435351772302253557298760168300196311393562166496400109155487061518992225597828250437023020418695408844746626192396165282036203920903677715327235", "id": "MD_6281748854435351772302253"} |
PO_1006658884245719092735294 | 10066588842457190927352947896033503759522182148231469625480902123793674593853887750698787256752572827505613095040231904990311448837770702100767223354398394 | 2025-04-16T20:16:22 | DS_yq2whjjndyq5_0 | 1 | VASP | DFT-PBE | -12.621859 | [
[
0,
0,
0
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[
0,
0,
0
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[
0,
0,
0
],
[
0,
0,
0
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[
0,
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0
],
[
0,
0,
-1.016923464521946
]
] | null | null | null | null | null | null | 0 | 0 | null | CO_4266978504414476149252730 | 4266978504414476149252730232588237021831892042502019026682872389479677105814097445212796134066606802900055463046713081562940601381536049826364896259515016 | 12488248948390982701116491194852645678936413995960587014520177438894188323053016943006893901924489288054481056786253565181458523054689958654492066517138870 | [
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[
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[
1.74856,
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1.5849
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[
0,
1.64875,
1.5849
]
] | [
true,
true,
true
] | Be4 | Be | A | [
"Be"
] | [
1
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4,
4,
4,
4
] | 4 | 1 | 3 | [
1,
1,
1
] | [
"Elast_FCC_Vol/Elastic_FCC_777"
] | null | data/MD/2253/MD_6281748854435351772302253.json | null | null | null | {"input": {"encut": {"value": 600, "units": "eV"}}, "hash": "6281748854435351772302253557298760168300196311393562166496400109155487061518992225597828250437023020418695408844746626192396165282036203920903677715327235", "id": "MD_6281748854435351772302253"} |
PO_1006921809781599381923761 | 10069218097815993819237617315539940623525116347909528504932410698456075423749693830922886893040295652421902991877481194696448744586066588147739960155768611 | 2025-04-16T18:29:57 | DS_yq2whjjndyq5_0 | 1 | VASP | DFT-PBE | -64.314557 | [
[
0,
0.000154,
-0.158401
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[
0,
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[
0,
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[
0.222329,
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0
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[
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0
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[
0,
1.1198649866105947,
0
],
[
0,
0,
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]
] | null | null | null | null | null | null | 0.262445 | 0.182596 | null | CO_1126173462688297460574859 | 11261734626882974605748596607620845113265635702546313764307692232271607607230190184655650923429508130582357871214968665821166668871446429392428083254014093 | 718531659560893148925036497199007723133142777653258818335565511211018849225269123987008181782830363970385158363356829174249278217241663568555339571386720 | [
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0
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[
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0
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[
0,
0,
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[
2.11999,
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[
2.11999,
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[
2.11999,
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[
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[
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[
0,
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3.95887
],
[
3.15952,
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1.97943
],
[
1.08046,
... | [
true,
true,
true
] | Be8W4 | Be2W | A2B | [
"Be",
"W"
] | [
0.6666666666666666,
0.3333333333333333
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74,
74,
74,
74,
4,
4,
4,
4,
4,
4,
4,
4
] | 12 | 2 | 3 | [
1,
1,
1
] | [
"ElasticDeform_Vol/Elastic_C14_290"
] | null | data/MD/2253/MD_6281748854435351772302253.json | null | null | null | {"input": {"encut": {"value": 600, "units": "eV"}}, "hash": "6281748854435351772302253557298760168300196311393562166496400109155487061518992225597828250437023020418695408844746626192396165282036203920903677715327235", "id": "MD_6281748854435351772302253"} |
PO_1006779031038921269252409 | 10067790310389212692524099866990450265760020425095894981473832595482723562138576034417289957281868169526394733941431858180862923685075638616461095738201291 | 2025-04-16T16:24:36 | DS_yq2whjjndyq5_0 | 1 | VASP | DFT-PBE | -102.648 | [
[
0.7677599656577,
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[
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[
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[
0,
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0
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[
0,
0,
0
]
] | null | null | null | null | null | null | 4.279724 | 2.733117 | null | CO_5640825474264995226936370 | 5640825474264995226936370205709250312429945752184549020149550488846263110238477892964402981456184023042162489457561612617389638863344714287840768415019861 | 6121226505264998268897198704124171142013390564904227625805144739282865540660690830405083784634121921169288397210772498971940065766450584878139211681603537 | [
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[
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0
],
[
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[
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[
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2.079181720642404,
1.62579430561264
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true,
true
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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/4133_gamma_surface"
] | null | data/MD/2253/MD_6281748854435351772302253.json | null | null | null | {"input": {"encut": {"value": 600, "units": "eV"}}, "hash": "6281748854435351772302253557298760168300196311393562166496400109155487061518992225597828250437023020418695408844746626192396165282036203920903677715327235", "id": "MD_6281748854435351772302253"} |
PO_1006715964162675953392019 | 10067159641626759533920197967056864091845861821471054234342731857942960009580959810813366104919687017676537710743602897080379895331011176616318649559100308 | 2025-04-16T20:43:06 | DS_yq2whjjndyq5_0 | 1 | VASP | DFT-PBE | -105.638 | [
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[
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170.32766329079118,
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338.5232270641806,
99.98086223478614,
264.98826314667446
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] | null | null | null | null | null | null | 5.478225 | 1.041421 | null | CO_6870798158754897800224664 | 6870798158754897800224664913489292072225974568896427616444096241000935564686043881988837843073608436008918756261312495099206562967180312914760826831293231 | 8385744411741765740394131910246076158154844362049541560768068778515997197138061866644963213280435798275812194471736168217124493454862548245133540549304496 | [
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[
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0
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[
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[
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[
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2.24895329375935
],
[
1.298433790320008,
0.918131340936958,
2.248953293... | [
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true,
true
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"W"
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1
] | [
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74
] | 12 | 1 | 3 | [
1,
1,
1
] | [
"gamma_surface",
"gamma_surface/2843_gamma_surface"
] | null | data/MD/2253/MD_6281748854435351772302253.json | null | null | null | {"input": {"encut": {"value": 600, "units": "eV"}}, "hash": "6281748854435351772302253557298760168300196311393562166496400109155487061518992225597828250437023020418695408844746626192396165282036203920903677715327235", "id": "MD_6281748854435351772302253"} |
PO_1006700323999025756579916 | 1006700323999025756579916939734714441355022188680896252135445016612871104060277846246656818312299652866162874723116295319865580027278457352679637441670578 | 2025-04-16T18:30:27 | DS_yq2whjjndyq5_0 | 1 | VASP | DFT-PBE | -5.692744 | [
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
2.3922353816935686,
0,
0
],
[
0,
2.6051607830326917,
0
],
[
0,
0,
2.77904429648759
]
] | null | null | null | null | null | null | 0 | 0 | null | CO_1205958739121506778499614 | 12059587391215067784996143269418953554547642294401487320965867271558920647300017687988438147685741228758190854037418292130738309073220412054976685370923267 | 12059587391215067784996143269418953554547642294401487320965867271558920647300017687988438147685741228758190854037418292130738309073220412054976685370923267 | [
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[
0,
2.23120307922,
0
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[
0,
0,
2.22322392464
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] | [
[
0,
0,
0
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[
1.21192,
1.1156,
1.11161
]
] | [
true,
true,
true
] | Be2 | Be | A | [
"Be"
] | [
1
] | [
4,
4
] | 2 | 1 | 3 | [
1,
1,
1
] | [
"Elast_BCC_Vol/Elastic_BCC_859"
] | null | data/MD/2253/MD_6281748854435351772302253.json | null | null | null | {"input": {"encut": {"value": 600, "units": "eV"}}, "hash": "6281748854435351772302253557298760168300196311393562166496400109155487061518992225597828250437023020418695408844746626192396165282036203920903677715327235", "id": "MD_6281748854435351772302253"} |
PO_1006865711470596055788957 | 10068657114705960557889579770852035919972076969808285370435347335998716159745467852346239778966326589166422969485126787983689730008376684416181187187952019 | 2025-04-16T21:51:46 | DS_yq2whjjndyq5_0 | 1 | VASP | DFT-PBE | -6.166574 | [
[
0,
0,
0
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[
0,
0,
0
]
] | [
[
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[
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0.5910614271272732
],
[
-0.5597138844481634,
0.5910614271272732,
-0.5937261146183865
]
] | null | null | null | null | null | null | 0 | 0 | null | CO_5172586683168713740544364 | 5172586683168713740544364600555690461319951998829318397826463792105384542497567246817774457118292033324963762243043468102882707952380797598693762871462622 | 5172586683168713740544364600555690461319951998829318397826463792105384542497567246817774457118292033324963762243043468102882707952380797598693762871462622 | [
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0.130015999079
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[
0,
2.53825998306,
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],
[
0,
0,
2.53825998306
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] | [
[
0,
0,
0
],
[
1.26913,
1.31042,
1.25766
]
] | [
true,
true,
true
] | Be2 | Be | A | [
"Be"
] | [
1
] | [
4,
4
] | 2 | 1 | 3 | [
1,
1,
1
] | [
"Elast_BCC_Shear/Elastic_BCC_95"
] | null | data/MD/2253/MD_6281748854435351772302253.json | null | null | null | {"input": {"encut": {"value": 600, "units": "eV"}}, "hash": "6281748854435351772302253557298760168300196311393562166496400109155487061518992225597828250437023020418695408844746626192396165282036203920903677715327235", "id": "MD_6281748854435351772302253"} |
PO_1006855046458673063387562 | 10068550464586730633875628195169605493423063474955423908353419203179090561760838047561611335455646264615040424618366884793965104995579398471180344007683929 | 2025-04-16T17:32:46 | DS_yq2whjjndyq5_0 | 1 | VASP | DFT-PBE | -154.576364 | [
[
-1.009902,
-0.324766,
-0.583901
],
[
0.942392,
0.118574,
0.026869
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[
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[
0.655369,
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[
0.151579,
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0.239441
],
[
0.604157,
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-0.145876
],
[
0.... | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | null | null | null | null | null | null | 1.644608 | 0.822517 | null | CO_1148260009518583632257874 | 11482600095185836322578747069030818474498553892802234780151220396660214484389999088724601114684556067397428715101682128547110498973856034712841335413506491 | 3658695064153543014242760583133066812545025324022449792330666582063544869642241559221379546089354282342468150422981989188716266833510287227330485401058690 | [
[
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0,
0
],
[
0,
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0
],
[
0,
0,
11.1990671158
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] | [
[
0.31367,
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0.17146
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[
1.16255,
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0.04438
],
[
0.03527,
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[
4.46076,
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3.8511
],
[
1.0124,
2.0215,
3.80393
],
[
4.41739,
1.41594,
5.69794
],
[
4.42236,
7.88534,
7.388... | [
true,
true,
true
] | Be48 | Be | A | [
"Be"
] | [
1
] | [
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
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4,
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4,
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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_203"
] | 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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