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PO_4798911840720485360058444 | 4798911840720485360058444316520368291091864107544297831392085650855222999673902457627410264029355078664092911698082173653820104705244079974743533818247488 | 2025-04-16T16:31:58 | DS_h0mshvvbxlai_0 | 1 | VASP | DFT-PBE | -558.283632 | [
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PO_4509783870136950003922689 | 4509783870136950003922689840917300301792801306776455358411706138970883194684740296635865776636048842715495657945362458571851751170220969119934788931289936 | 2025-04-16T20:34:36 | DS_h0mshvvbxlai_0 | 1 | VASP | DFT-PBE | -558.252234 | [
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PO_4508913291402825506169326 | 4508913291402825506169326907352781167156975107990445463464007523632530703947240067205471641945820123221795147884222439631614139166211434532294667227444816 | 2025-04-16T21:57:13 | DS_h0mshvvbxlai_0 | 1 | VASP | DFT-PBE | -979.341516 | [
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] | null | data/MD/4357/MD_1024398629573454165794357.json | null | null | null | {"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"} |
PO_5174252052218276029074114 | 517425205221827602907411401893445724039806044838367260167740235287643123042599472943333565634921584442522370277941748010236135207787772303892296609903124 | 2025-04-16T16:30:42 | DS_h0mshvvbxlai_0 | 1 | VASP | DFT-PBE | -553.507876 | [
[
0.00564021,
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[
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[
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[
0.00912658,
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[
0.0047326,
0.0434744... | [
[
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[
2.74883214498822e-28,
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],
[
7.583321250547846e-31,
8.567633603559754e-31,
4.521977234846775e-27
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] | null | null | null | null | null | null | 1.885127 | 0.141431 | null | CO_1070449476775536839471339 | 10704494767755368394713396153735533865873909625858779067710865855680196578431869386997055200112078065752455777992112845385720796767211269441433452038511286 | 963312209910325970496271500423512860532035058422503431378714644378421042241751654686976055852115160711159763587054342877443708162686975676942971819637810 | [
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0
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[
0,
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0
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[
0,
0,
20.1
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] | [
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0,
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[
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[
9.862427232000002,
4.277928588763803,
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[
... | [
true,
true,
true
] | C60 | C | A | [
"C"
] | [
1
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6
] | 60 | 1 | 3 | [
1,
1,
1
] | [
"test_images__244"
] | null | data/MD/4357/MD_1024398629573454165794357.json | null | null | null | {"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"} |
PO_5175237608713215383786825 | 5175237608713215383786825175938820866982114311937836471563062850569284984327704554400647381632704482776085565111405151910945804373385065838366693855368945 | 2025-04-16T21:17:22 | DS_h0mshvvbxlai_0 | 1 | VASP | DFT-PBE | -558.263321 | [
[
0.09541791,
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[
0.00223472,
0.01168015,
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[
0.02404635,
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[
0.02203824,
0.02845897,
0.00699533
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[
0.01028646,
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0.00010762
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[
0.01355872,
0.0028455... | [
[
1.0702438792200675e-25,
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1.932203184301115e-30
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[
6.627511453705889e-27,
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[
1.9322168986770293e-30,
-2.4035176999172834e-38,
3.340412098657685e-27
]
] | null | null | null | null | null | null | 1.253902 | 0.102637 | null | CO_1160042788685873879414552 | 11600427886858738794145525882471192470062656508772571946717364968235275328077449139615673137665173647380643323377565008754558937324208748787735686222546976 | 12258476114748924443790573800094794691055576534579115533079147975428828983268465862893584446807863283703427659787858224711388583098683694821674121449385586 | [
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0
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[
0,
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0
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[
0,
0,
20.1
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[
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[
1.0363102614150133,
3.44650537,
10.05
],
[
4.482815631415013,
3.44650537,... | [
true,
true,
true
] | C64 | C | A | [
"C"
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1
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6,
6,
6... | 64 | 1 | 3 | [
1,
1,
1
] | [
"test_images__13"
] | null | data/MD/4357/MD_1024398629573454165794357.json | null | null | null | {"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"} |
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