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[
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[
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[
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[
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[
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true,
true
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[
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[
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true,
true,
true
] | C8H20N4O8 | C2H5NO2 | A5B2C2D | [
"C",
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0.2,
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PO_4901130246245545467513681 | 4901130246245545467513681707997203436939025286918773943712219971395214794036870939752606009237633995053963450770477162032177047177890472382849503697335469 | 2025-04-16T17:35:02 | DS_op9kvcm7ui6l_0 | 1 | Quantum ESPRESSO v6.3 | DFT-PBE-TS | -4,594.068973 | [
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[
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-0.2... | [
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[
1.41622,
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[
5.21336,
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... | [
true,
true,
true
] | C6H15N3O6 | C2H5NO2 | A5B2C2D | [
"C",
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0.2,
0.5,
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"glycine_train_FPS_QE_PBE_TS"
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PO_4901141383456758537152145 | 4901141383456758537152145067529398447691215714552030289185290113276446090075092322357163427816771611537832288056590400247748246532356773183593754324057636 | 2025-04-16T17:10:51 | DS_op9kvcm7ui6l_0 | 1 | Quantum ESPRESSO v6.3 | DFT-PBE-TS | -3,060.568066 | [
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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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[
0.437922,
3.63503... | [
true,
true,
true
] | C4H10N2O4 | C2H5NO2 | A5B2C2D | [
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] | [
0.2,
0.5,
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] | 20 | 4 | 3 | [
1,
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1
] | [
"glycine_train_FPS_QE_PBE_TS"
] | null | data/MD/3358/MD_1253836397924609709183358.json | null | null | null | {"input": {"encut": "100 Ry", "kpoints": "4x2x4"}, "hash": "12538363979246097091833586420118042097224103726702180638478811883449722987643502399199118112955370205601235303336684897758604517956020966757613017737907519", "id": "MD_1253836397924609709183358"} |
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