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PO_4166932937196145791582587 | 4166932937196145791582587498086637556096502754485613145726009357585559346028985541687196689426162485326527387702428893600881626016389433961534444895797273 | 2025-04-16T16:20:54 | DS_0pv4lpmx2ov3_0 | 1 | VASP | DFT-PBE | -1,312.007249 | [
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PO_4170998747844643001595729 | 4170998747844643001595729251774377853671112534906261191731421398275019513794564753725008617963127332175786175129588185757545697787816654106301011305186608 | 2025-04-16T17:32:57 | DS_0pv4lpmx2ov3_0 | 1 | VASP | DFT-PBE | -1,388.081598 | [
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PO_4241711361547543184657993 | 4241711361547543184657993981507791710939776009561770172602854647804016565325643207954035990799942283755479668735562548031582269232424557654443329298044403 | 2025-04-16T21:13:01 | DS_0pv4lpmx2ov3_0 | 1 | VASP | DFT-PBE | -1,387.869675 | [
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PO_4252987672384113774648606 | 4252987672384113774648606030417975224434776942722615958178360886537494568571312734758425005405210069450117680162973981714147340970542696678790221388709994 | 2025-04-16T21:51:00 | DS_0pv4lpmx2ov3_0 | 1 | VASP | DFT-PBE | -1,388.142496 | [
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PO_4292145590850530596138713 | 4292145590850530596138713038887346464857707844168881585035819760164223038591530382898697538838204097632490488059916748392027311216114471553823210100697470 | 2025-04-16T17:32:46 | DS_0pv4lpmx2ov3_0 | 1 | VASP | DFT-PBE | -1,311.912576 | [
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PO_4375884624627416894806327 | 4375884624627416894806327908534348400673326830256544101792034482097952415840429310349106135418078852353552817337216702886311639283213744673438007771678514 | 2025-04-16T21:51:00 | DS_0pv4lpmx2ov3_0 | 1 | VASP | DFT-PBE | -1,311.729543 | [
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PO_4368973420672511644605358 | 4368973420672511644605358622437364649231069219271940804877134556105083979994128270798141497269869383688612371894374252545276289215400619409273409086410125 | 2025-04-16T19:03:57 | DS_0pv4lpmx2ov3_0 | 1 | VASP | DFT-PBE | -1,310.952999 | [
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] | null | data/MD/3801/MD_7084420434935158116183801.json | null | null | null | {"input": {"incar": {"NBANDS": "1584", "NELECT": "792", "NCORE": "4", "ALGO": "fast", "EDIFF": "0.00001", "ISYM": "0", "EMAX": "20", "EMIN": "-20", "NEDOS": "4000", "ENCUT": "520", "IBRION": "2", "ICHARG": "1", "ISMEAR": "0", "ISPIN": "2", "LORBIT": "11", "LREAL": "Auto", "LWAVE": "True", "NELM": "100", "NELMIN": "6", ... |
PO_4808748732938103828529729 | 4808748732938103828529729595661937681713152656108980147993031139843053131359319769386055823720576401853771779823762589475251238879133207318201257964218311 | 2025-04-16T18:42:23 | DS_0pv4lpmx2ov3_0 | 1 | VASP | DFT-PBE | -1,394.631123 | [
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[
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[
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[
0.09557,... | [] | null | null | null | null | null | null | 1.986304 | 0.184678 | null | CO_1138977042651139002250042 | 11389770426511390022500426779043683775137954426174983201579603355324249885409379993303252265127340270843568344190698934238979468063543584424519881719289552 | 3650224137826259122270799662178069328302654610308142937133206075233398486170127829576010098780265135574898232829989732157527058726088413592329519637766257 | [
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[
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[
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[
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[
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[
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2.55691,
7.27651
],
[
1.48179,
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... | [
true,
true,
true
] | BeLi55O96Ti40 | BeLi55O96Ti40 | A96B55C40D | [
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"Li",
"O",
"Ti"
] | [
0.005208333333333333,
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22,
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22,
22,
22,
... | 192 | 4 | 0 | [
0,
0,
0
] | [
"eels__Li7__6_0"
] | null | data/MD/3801/MD_7084420434935158116183801.json | null | null | null | {"input": {"incar": {"NBANDS": "1584", "NELECT": "792", "NCORE": "4", "ALGO": "fast", "EDIFF": "0.00001", "ISYM": "0", "EMAX": "20", "EMIN": "-20", "NEDOS": "4000", "ENCUT": "520", "IBRION": "2", "ICHARG": "1", "ISMEAR": "0", "ISPIN": "2", "LORBIT": "11", "LREAL": "Auto", "LWAVE": "True", "NELM": "100", "NELMIN": "6", ... |
PO_4851769558207279338278062 | 4851769558207279338278062970276232059492337516488985619931743496444091576129504025363967726877294069191210063152312345845142209639000540009604408207892544 | 2025-04-16T16:03:20 | DS_0pv4lpmx2ov3_0 | 1 | VASP | DFT-PBE | -1,388.340096 | [
[
-0.001315,
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],
[
0.005096,
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0.006521
],
[
... | [] | null | null | null | null | null | null | 0.031988 | 0.012522 | null | CO_1065538568972773594444729 | 10655385689727735944447295405169250748160778164880985486989759294874545531877083639323639745572112272981225078406454976350801185915726621330247324603746403 | 6176958472009424553012832887267675488533217703204995550292947533986289475345266559649956425467342082303961277552265345318168443213980391532846142950330743 | [
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[
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[
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] | [
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[
2.98652,
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[
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[
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0.00643
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[
-4.41983,
-2.53645,
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[
-1.41429,
2.52251,
... | [
true,
true,
true
] | Li55O96Ti40 | Li55O96Ti40 | A96B55C40 | [
"Li",
"O",
"Ti"
] | [
0.2879581151832461,
0.5026178010471204,
0.2094240837696335
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22,
22,
22,
22,
22,
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... | 191 | 3 | 0 | [
0,
0,
0
] | [
"neb__NEB_Li7-x__08_17",
"neb__NEB_Li7-x__final_17"
] | null | data/MD/2607/MD_4856916884757206271562607.json | null | null | null | {"input": {"incar": {"ALGO": "Fast", "AMIN": "0.01", "AMIX": "0.2", "AMIX_MAG": "0.8", "BMIX": "0.0001", "BMIX_MAG": "0.0001", "EDIFF": "1e-06", "EDIFFG": "-0.02", "ENCUT": "520", "GGA": "Pe", "IBRION": "2", "ICHARG": "2", "ISIF": "3", "ISMEAR": "0", "ISPIN": "2", "ISTART": "0", "ISYM": "0", "LASPH": "True", "LCHARG": ... |
PO_4881135696396649779427731 | 4881135696396649779427731144423960971409653618956363760071019289533685451523806260409474471596300970307444242945504344474302542044345476962545647438451239 | 2025-04-16T21:21:56 | DS_0pv4lpmx2ov3_0 | 1 | VASP | DFT-PBE | -1,339.286271 | [
[
0.080289,
0.045466,
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[
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[
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[
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[
0.003585,
0.001387,
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],
[
0.000175,
0.000036,
-0.001076
],
[
-0.00... | [] | null | null | null | null | null | null | 0.09314 | 0.014331 | null | CO_1308383018389721367760942 | 13083830183897213677609425590883119817917487148000076988322467409500706329138005546029854436035158644175367589031444185268678319250207220191852172920261224 | 7174305013191793545291968509740738209814866808622014370159895795984750022813949282366084773121496279622864976262406554281844576396675516664227397966463918 | [
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[
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[
11.886969,
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] | [
[
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[
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[
10.42951,
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[
7.38455,
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12.7208
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[
13.33644,
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],
[
1.52399,
0.86726,
11.68831
],
[
7.36213,
0.81833,
... | [
true,
true,
true
] | Li41O96Ti40 | Li41O96Ti40 | A96B41C40 | [
"Li",
"O",
"Ti"
] | [
0.23163841807909605,
0.5423728813559322,
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22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,... | 177 | 3 | 0 | [
0,
0,
0
] | [
"NEB_Li5+x__neb_hop_5__02_6"
] | null | data/MD/5234/MD_1094930711201526751785234.json | null | null | null | {"input": {"incar": {"ALGO": "Fast", "EDIFF": "1e-05", "EDIFFG": "-0.05", "ENCUT": "520", "FDSTEP": "0.005", "IBRION": "3", "ICHARG": "2", "ILBFGSMEM": "20", "IMAGES": "3", "INVCURV": "0.01", "IOPT": "1", "ISIF": "2", "ISMEAR": "0", "ISPIN": "2", "ISYM": "0", "LASPH": "True", "LAUTOSCALE": "True", "LCHARG": "False", "L... |
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