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[
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PO_4440254186397230520713418 | 4440254186397230520713418664892715355173396163412022670553379322402370411120877991851120029228600528470055177025670172398869068837004286730448690268581176 | 2025-04-17T18:26:41 | DS_58y020ce6b6j_0 | 1 | VASP | DFT-PBE | -2.662295 | [
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[
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] | true | null | null | null | null | null | 0.372603 | 0.372603 | null | CO_1114652851448628847001344 | 11146528514486288470013448937044699815294258172158157971427033379251994920130782687988909367598496425316366593012229610106334320961074359645760671514670816 | 11389757177436687194564889845106772563752601426415811332914111622950103721911100040587049517421248778040948176477737496296456025959758333741373329625913835 | [
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true,
true
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30,
30
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true,
true
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PO_4436621409146582060780741 | 4436621409146582060780741475219530822951735976226346111597951789511300972159383515947073674811106741719345030255419152738738308596069142623785505801263359 | 2025-04-16T17:54:28 | DS_58y020ce6b6j_0 | 1 | VASP | DFT-PBE | -2.697162 | [
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30,
30
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0
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30
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30
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30
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true
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30,
30
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0,
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0
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1
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30,
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[
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... | 64 | 1 | 0 | [
0,
0,
0
] | [
"zn_mtp_cms2023_12517"
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PO_4471364789861986156182141 | 4471364789861986156182141914765614225646604662275823910470372872371730689696475992573148229723178555031996207591540478311608106587897154297156930342224420 | 2025-04-16T17:11:10 | DS_58y020ce6b6j_0 | 1 | VASP | DFT-PBE | -82.073613 | [
[
-0.021032,
0,
0.179651
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[
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[
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[
0.017315,
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[
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... | [
[
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[
0,
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0
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[
-0.08151,
0,
-8.35614
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] | true | null | null | null | null | null | 0.302416 | 0.100786 | null | CO_2685405921459679183480799 | 2685405921459679183480799396577092023206419476858199376192045105052668321910213675489624455453723588472827410511299537211435168470635782804122011896374186 | 11859519958788292767279782334240744686570613977188624320063682603554685695681796602569621554193126876278022870839289596653791808294101107338300418018054348 | [
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[
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[
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[
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[
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[
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[
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0.00024
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[
4.55981,
7.89038,
0.00319
... | [
true,
true,
true
] | Zn62 | Zn | A | [
"Zn"
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1
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30,
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30,
30,
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30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
... | 62 | 1 | 0 | [
0,
0,
0
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"zn_mtp_cms2023_4441"
] | null | data/MD/1100/MD_1053441037392960078391100.json | null | null | null | {"input": {"ediff": {"value": 1e-06, "units": "eV"}, "ediffg": {"value": 0.1, "units": "eV/angstrom"}, "encut": {"value": 450, "units": "eV"}, "kpoint-scheme": "gamma-centered Monkhorst-Pack"}, "hash": "105344103739296007839110082901614068828976005647352947785100969457586527690530922008256639459101518125759483998806419... |
PO_4473135993514044488065527 | 4473135993514044488065527486221651804116344597028940577081519849006630472888105489156282198797771344458194793800410789969951744120101414730731590732381404 | 2025-04-16T18:43:44 | DS_58y020ce6b6j_0 | 1 | VASP | DFT-PBE | -2.578879 | [
[
0,
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0
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[
0,
0,
0
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[
1.68239,
0,
0
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[
0,
1.68239,
0
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[
0,
0,
2.06148
]
] | true | null | null | null | null | null | 0 | 0 | null | CO_9227271780841460002877349 | 9227271780841460002877349991396116922010534737404559908045198300453210016849390614112788982214523181021533450036055752038198151462366980660243418536137370 | 9227271780841460002877349991396116922010534737404559908045198300453210016849390614112788982214523181021533450036055752038198151462366980660243418536137370 | [
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0
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[
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0
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[
0,
0,
4.72
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] | [
[
0,
0,
0
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[
1.29,
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2.36
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] | [
true,
true,
true
] | Zn2 | Zn | A | [
"Zn"
] | [
1
] | [
30,
30
] | 2 | 1 | 0 | [
0,
0,
0
] | [
"zn_mtp_cms2023_2445"
] | null | data/MD/1100/MD_1053441037392960078391100.json | null | null | null | {"input": {"ediff": {"value": 1e-06, "units": "eV"}, "ediffg": {"value": 0.1, "units": "eV/angstrom"}, "encut": {"value": 450, "units": "eV"}, "kpoint-scheme": "gamma-centered Monkhorst-Pack"}, "hash": "105344103739296007839110082901614068828976005647352947785100969457586527690530922008256639459101518125759483998806419... |
PO_4473212222884108296557214 | 447321222288410829655721482413118548830063111147896790204221839329839915413262586947869579131354736724604052494529156347847292324633109675148937425892516 | 2025-04-16T17:08:25 | DS_58y020ce6b6j_0 | 1 | VASP | DFT-PBE | -2.479859 | [
[
0,
0,
0
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[
0,
0,
0
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0,
0
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[
0,
-1.81535,
0
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[
0,
0,
-1.69542
]
] | true | null | null | null | null | null | 0 | 0 | null | CO_6852351707146450736410321 | 6852351707146450736410321085658614537939382517217637275742884461622625213393685474031655588812286999481158301416970329901187287342727985650816209465106501 | 6852351707146450736410321085658614537939382517217637275742884461622625213393685474031655588812286999481158301416970329901187287342727985650816209465106501 | [
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[
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0
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[
0,
0,
4.8
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] | [
[
0,
0,
0
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[
1.47,
0.8487,
2.4
]
] | [
true,
true,
true
] | Zn2 | Zn | A | [
"Zn"
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1
] | [
30,
30
] | 2 | 1 | 0 | [
0,
0,
0
] | [
"zn_mtp_cms2023_11164"
] | null | data/MD/1100/MD_1053441037392960078391100.json | null | null | null | {"input": {"ediff": {"value": 1e-06, "units": "eV"}, "ediffg": {"value": 0.1, "units": "eV/angstrom"}, "encut": {"value": 450, "units": "eV"}, "kpoint-scheme": "gamma-centered Monkhorst-Pack"}, "hash": "105344103739296007839110082901614068828976005647352947785100969457586527690530922008256639459101518125759483998806419... |
PO_4473394709548482803343271 | 4473394709548482803343271366813130595509685117013571139915515258487506957585062309981871780036621941855140464324360742170005754503458566581218367350892995 | 2025-04-16T20:38:45 | DS_58y020ce6b6j_0 | 1 | VASP | DFT-PBE | -60.266195 | [
[
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[
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[
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[
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[
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[
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[
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[
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[
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62.72951,
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],
[
9.67223,
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55.12819
]
] | true | null | null | null | null | null | 3.651765 | 1.669637 | null | CO_4752974757762716788581297 | 4752974757762716788581297929656834144967548714066837859468521941206997355806423587043294903589908489895044187031630538279526056557235956583112160073568252 | 8782511238957963609038473977154553352644212233404797233578048821430419490577283527668966741340133094573610726150750800570662930438169445233359308448641740 | [
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[
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[
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[
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[
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9.67451,
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[
6.76484,
6.25966,
3.1833
],
[
1.82156,
1.35469,
8.1... | [
true,
true,
true
] | Zn64 | Zn | A | [
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1
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30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
... | 64 | 1 | 0 | [
0,
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0
] | [
"zn_mtp_cms2023_7014"
] | null | data/MD/1100/MD_1053441037392960078391100.json | null | null | null | {"input": {"ediff": {"value": 1e-06, "units": "eV"}, "ediffg": {"value": 0.1, "units": "eV/angstrom"}, "encut": {"value": 450, "units": "eV"}, "kpoint-scheme": "gamma-centered Monkhorst-Pack"}, "hash": "105344103739296007839110082901614068828976005647352947785100969457586527690530922008256639459101518125759483998806419... |
PO_4472748785617708831568625 | 4472748785617708831568625529377345165352126401725693075903124884535788902187543340195941085717548643323764754673363455317610388821006362848283011791902430 | 2025-04-16T21:21:56 | DS_58y020ce6b6j_0 | 1 | VASP | DFT-PBE | -39.1709 | [
[
-0.007528,
-0.250158,
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],
[
-0.007528,
0.250158,
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[
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[
0.003405,
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[
0.004815,
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[
0.004815,
0.073612,
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[
0... | [
[
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0,
-3.9626
],
[
0,
2.11248,
0
],
[
-3.9626,
0,
5.33409
]
] | true | null | null | null | null | null | 0.8643 | 0.191063 | null | CO_8332729243404122723749940 | 8332729243404122723749940216878274022092181590100077300692767423117181386579690705810761721732671712972735688556424041623211872454317370015962033568095695 | 1538622045630829737388583360886153631385438711026836152030805826538961453950181501356932547059532672993373951500972870982107037752788777940577342196259923 | [
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5.129,
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0
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[
0,
4.565685929,
0
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[
0,
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33.088
]
] | [
[
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[
2.5645,
3.04379,
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[
2.5645,
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[
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[
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[
2.5645,
3.04379,
2.62856
],
[
2.5645,
0.76095,
3.8601
],
[
0,
2.28284,
... | [
true,
true,
true
] | Zn32 | Zn | A | [
"Zn"
] | [
1
] | [
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30
] | 32 | 1 | 0 | [
0,
0,
0
] | [
"zn_mtp_cms2023_2857"
] | null | data/MD/1100/MD_1053441037392960078391100.json | null | null | null | {"input": {"ediff": {"value": 1e-06, "units": "eV"}, "ediffg": {"value": 0.1, "units": "eV/angstrom"}, "encut": {"value": 450, "units": "eV"}, "kpoint-scheme": "gamma-centered Monkhorst-Pack"}, "hash": "105344103739296007839110082901614068828976005647352947785100969457586527690530922008256639459101518125759483998806419... |
PO_4476694980974971499241319 | 4476694980974971499241319482159977230868114056244247455170063543003512775165973243276577922532986576257134804752048659276150872625792759436897129195768429 | 2025-04-16T21:44:51 | DS_58y020ce6b6j_0 | 1 | VASP | DFT-PBE | -2.657044 | [
[
-0.014827,
-0.01983,
0.00161
],
[
0.014827,
0.01983,
-0.00161
]
] | [
[
0.17619,
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-0.26893
],
[
-0.77198,
0.26005,
-0.00859
],
[
-0.26893,
-0.00859,
-0.20008
]
] | true | null | null | null | null | null | 0.024813 | 0.024813 | null | CO_4931023403165394925698043 | 4931023403165394925698043164354461075161651425080305316607094135934253378678035453851677516853032609915115520399363665063752149430177439427081902657794635 | 4931023403165394925698043164354461075161651425080305316607094135934253378678035453851677516853032609915115520399363665063752149430177439427081902657794635 | [
[
2.636,
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0.07908
],
[
1.386485289,
2.322382964,
0.03954
],
[
0.15387,
0,
5.129
]
] | [
[
0,
0,
0
],
[
1.41776,
0.80049,
2.60404
]
] | [
true,
true,
true
] | Zn2 | Zn | A | [
"Zn"
] | [
1
] | [
30,
30
] | 2 | 1 | 0 | [
0,
0,
0
] | [
"zn_mtp_cms2023_13317"
] | null | data/MD/1100/MD_1053441037392960078391100.json | null | null | null | {"input": {"ediff": {"value": 1e-06, "units": "eV"}, "ediffg": {"value": 0.1, "units": "eV/angstrom"}, "encut": {"value": 450, "units": "eV"}, "kpoint-scheme": "gamma-centered Monkhorst-Pack"}, "hash": "105344103739296007839110082901614068828976005647352947785100969457586527690530922008256639459101518125759483998806419... |
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