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PO_1004903544796232337109424 | 10049035447962323371094249831117091179007423893300932210848909690383647165958657384009312462668930194755427498387692621287205936827981695950898476967255493 | 2025-04-16T16:29:31 | DS_101uk70asqhq_0 | 1 | VASP | DFT-PBE | -59.351181 | [
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PO_1005078997689661612241628 | 10050789976896616122416281367950130514701529939397415236104157366328261229960100503998198385420857403302397367106827962479098107942684990768604929649717167 | 2025-04-16T15:44:05 | DS_101uk70asqhq_0 | 1 | VASP | DFT-PBE | -52.119186 | [
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PO_4962785853462078820047325 | 4962785853462078820047325991482435217111765900475589569742839216062694177343714082122186832309404828863832666014631675828007028149504514923229923938157997 | 2025-04-16T18:07:29 | DS_101uk70asqhq_0 | 1 | VASP | DFT-PBE | -59.436417 | [
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"Cu"
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1
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29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
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"deepmd_set.000_536"
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PO_1009880505339572947340986 | 10098805053395729473409866854059160393622050671173844062596463087759702559370349544816947998507762346937042764528599113029868163449370901984850531364474370 | 2025-04-16T21:28:46 | DS_101uk70asqhq_0 | 1 | VASP | DFT-PBE | -83.680168 | [
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[
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true,
true
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"Cu"
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"deepmd_set.000_444"
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PO_4989739164347306961568955 | 4989739164347306961568955395724518662557238582892673485012700688725478256229406954175833404180992992068854956716996291718363472655375742053843264737405533 | 2025-04-16T21:51:00 | DS_101uk70asqhq_0 | 1 | VASP | DFT-PBE | -41.469353 | [
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[
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... | [
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true,
true
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"Cu"
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1
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29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
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"data.048_set.000_32"
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PO_4985725570034795838714360 | 4985725570034795838714360330095656539523063412091905734468097241307439955804351314540245581153720455867056189677472133113164446435086562941624108986623010 | 2025-04-16T21:12:08 | DS_101uk70asqhq_0 | 1 | VASP | DFT-PBE | -116.155891 | [
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[
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0.429331004... | [
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[
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0
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[
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[
0.4415299892425537,
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[... | [
true,
true,
true
] | Cu32 | Cu | A | [
"Cu"
] | [
1
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29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
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29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29
] | 32 | 1 | 0 | [
0,
0,
0
] | [
"data.000_set.000_68"
] | null | data/MD/5202/MD_1086845055867124744315202.json | null | null | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_4985312311038230464568832 | 4985312311038230464568832384787435732777200614227781813076646487182755189198707111301463425062461403825118920329690353857995050976992155912127376845553974 | 2025-04-16T19:03:17 | DS_101uk70asqhq_0 | 1 | VASP | DFT-PBE | -45.827366 | [
[
4.240654945373535,
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[
0.12989600002765656,
0.1602579951286316,
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],
[
0.07892300188541412,
0.2995139956474304,
0.370972007513046... | [
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4.791965961456299,
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[
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6.862009048461914
],
[
-1.385755181312561,
6.862009048461914,
-14.987360954284668
]
] | true | null | null | null | null | null | 5.235228 | 1.932514 | null | CO_1479168897650827341437732 | 1479168897650827341437732454270078153987136680291722458113953590453060579205972733168919886468109709095101103958410309884715336900735438483970947307419332 | 5298234802750236966627722859461223824745180134887177114958444902527093998549904844426737815926319717975379018580589750521069120286301996463477376001852704 | [
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[
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0
],
[
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] | [
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2.2230000495910645,
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[
3.443279981613159,
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1.2122299671173096
],
... | [
true,
true,
true
] | Cu16 | Cu | A | [
"Cu"
] | [
1
] | [
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29
] | 16 | 1 | 0 | [
0,
0,
0
] | [
"data.041_set.000_27"
] | null | data/MD/5202/MD_1086845055867124744315202.json | null | null | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_4982683803714931096197293 | 4982683803714931096197293378805427331061176557257611660753490278356979774894853353073947254115549414617654648277597295029597307998005944926548327571869057 | 2025-04-16T21:09:01 | DS_101uk70asqhq_0 | 1 | VASP | DFT-PBE | -51.786037 | [
[
1.7567410469055176,
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[
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[
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],
[
0.17637400329113007,
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[
2.4298501014709473,
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[
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[
-0.5877249240875244,
1.175546646118164,
1.8632798194885254
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] | true | null | null | null | null | null | 4.236938 | 1.373979 | null | CO_9193935231615883049435927 | 9193935231615883049435927882612274075056389064583903179047032720010194887896028994669732390817345471862565122247548410682850020822470083677400665700855581 | 1186420774646172572973525839647675988635327709831405455644057233349833034315413017312460648952503223414735004249691087108998662704129095923552746858177343 | [
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0
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[
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] | [
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[
3.593369960784912,
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[
4.5247697830200195,
1.8845399618148804,
6.150400161743164
],
[
... | [
true,
true,
true
] | Cu16 | Cu | A | [
"Cu"
] | [
1
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29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29
] | 16 | 1 | 0 | [
0,
0,
0
] | [
"data.067_set.000_43"
] | null | data/MD/5202/MD_1086845055867124744315202.json | null | null | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
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