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2025-04-16T18:34:51
DS_fgakfcwhn9zc_0
1
VASP
DFT-PBE
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2025-04-16T18:29:58
DS_fgakfcwhn9zc_0
1
VASP
DFT-PBE
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2025-04-17T18:06:06
DS_fgakfcwhn9zc_0
1
VASP
DFT-PBE
-627.429704
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PO_1001486419973819872791649
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2025-04-16T17:15:37
DS_fgakfcwhn9zc_0
1
VASP
DFT-PBE
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PO_1001594489989428008779943
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2025-04-16T21:51:00
DS_fgakfcwhn9zc_0
1
VASP
DFT-PBE
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data/MD/4357/MD_1024398629573454165794357.json
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2025-04-16T17:47:42
DS_fgakfcwhn9zc_0
1
VASP
DFT-PBE
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data/MD/4357/MD_1024398629573454165794357.json
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2025-04-16T19:57:46
DS_fgakfcwhn9zc_0
1
VASP
DFT-PBE
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data/MD/4357/MD_1024398629573454165794357.json
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PO_4906361786326482854254513
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2025-04-16T16:29:01
DS_fgakfcwhn9zc_0
1
VASP
DFT-PBE
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2025-04-17T18:48:22
DS_fgakfcwhn9zc_0
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2025-04-16T19:03:50
DS_fgakfcwhn9zc_0
1
VASP
DFT-PBE
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2025-04-16T18:31:06
DS_fgakfcwhn9zc_0
1
VASP
DFT-PBE
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2025-04-16T22:03:29
DS_fgakfcwhn9zc_0
1
VASP
DFT-PBE
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2025-04-16T21:57:13
DS_fgakfcwhn9zc_0
1
VASP
DFT-PBE
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PO_4925328313462150859449537
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2025-04-16T18:31:36
DS_fgakfcwhn9zc_0
1
VASP
DFT-PBE
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PO_1002918746211834776754671
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2025-04-16T21:13:40
DS_fgakfcwhn9zc_0
1
VASP
DFT-PBE
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2025-04-16T17:58:24
DS_fgakfcwhn9zc_0
1
VASP
DFT-PBE
-413.478605
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PO_1003055611107931628852757
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2025-04-16T16:32:30
DS_fgakfcwhn9zc_0
1
VASP
DFT-PBE
-194.825908
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PO_1003176669792855205751604
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2025-04-16T18:04:40
DS_fgakfcwhn9zc_0
1
VASP
DFT-PBE
-415.116728
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C50
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{"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"}
PO_4933492087960769205031060
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2025-04-16T16:29:37
DS_fgakfcwhn9zc_0
1
VASP
DFT-PBE
-383.712158
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C50
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{"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"}
PO_4936170747278952578393191
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2025-04-16T21:43:16
DS_fgakfcwhn9zc_0
1
VASP
DFT-PBE
-398.290634
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50
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data/MD/4357/MD_1024398629573454165794357.json
null
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null
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PO_1004045314288916884789015
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2025-04-16T18:16:00
DS_fgakfcwhn9zc_0
1
VASP
DFT-PBE
-193.239267
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C24
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null
data/MD/4357/MD_1024398629573454165794357.json
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null
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PO_1004493882400359586747539
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2025-04-16T22:04:30
DS_fgakfcwhn9zc_0
1
VASP
DFT-PBE
-413.517447
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C50
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50
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data/MD/4357/MD_1024398629573454165794357.json
null
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null
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PO_1004396668790695474246799
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2025-04-16T17:32:29
DS_fgakfcwhn9zc_0
1
VASP
DFT-PBE
-553.39084
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2025-04-16T16:06:34
DS_fgakfcwhn9zc_0
1
VASP
DFT-PBE
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{"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"}
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2025-04-16T21:04:14
DS_fgakfcwhn9zc_0
1
VASP
DFT-PBE
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{"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"}
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2025-04-16T16:31:52
DS_fgakfcwhn9zc_0
1
VASP
DFT-PBE
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PO_1003505148213025541509828
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2025-04-16T15:18:29
DS_fgakfcwhn9zc_0
1
VASP
DFT-PBE
-438.485312
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PO_1003672968864326033093824
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2025-04-16T18:12:40
DS_fgakfcwhn9zc_0
1
VASP
DFT-PBE
-485.400053
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C54
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PO_1003973169146068485264184
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2025-04-16T18:52:09
DS_fgakfcwhn9zc_0
1
VASP
DFT-PBE
-534.450289
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C60
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null
data/MD/4357/MD_1024398629573454165794357.json
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PO_1004125039261451062560587
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2025-04-16T16:54:28
DS_fgakfcwhn9zc_0
1
VASP
DFT-PBE
-509.163711
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CO_2219412578006129660034613
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C59
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data/MD/4357/MD_1024398629573454165794357.json
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PO_4960126576638994506611748
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2025-04-16T20:40:07
DS_fgakfcwhn9zc_0
1
VASP
DFT-PBE
-628.757328
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2025-04-16T17:33:30
DS_fgakfcwhn9zc_0
1
VASP
DFT-PBE
-454.60523
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{"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"}
PO_4959424771819552379262541
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2025-04-16T18:45:06
DS_fgakfcwhn9zc_0
1
VASP
DFT-PBE
-390.585183
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PO_1005808489726967770308807
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2025-04-16T18:26:42
DS_fgakfcwhn9zc_0
1
VASP
DFT-PBE
-388.725464
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C50
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data/MD/4357/MD_1024398629573454165794357.json
null
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null
{"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"}
PO_1005981675931694573723443
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2025-04-16T18:21:24
DS_fgakfcwhn9zc_0
1
VASP
DFT-PBE
-522.952161
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null
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C60
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A
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60
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null
data/MD/4357/MD_1024398629573454165794357.json
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{"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"}
PO_1006429915576303925029975
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2025-04-16T15:14:02
DS_fgakfcwhn9zc_0
1
VASP
DFT-PBE
-401.272458
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null
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null
CO_4573334031013936381115648
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C50
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data/MD/4357/MD_1024398629573454165794357.json
null
null
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{"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"}
PO_1006463617881740490342767
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2025-04-16T15:41:31
DS_fgakfcwhn9zc_0
1
VASP
DFT-PBE
-403.305821
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C50
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data/MD/4357/MD_1024398629573454165794357.json
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{"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"}
PO_1006427042625097360886106
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2025-04-16T16:32:07
DS_fgakfcwhn9zc_0
1
VASP
DFT-PBE
-554.02076
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null
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PO_4970043420030996565257327
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2025-04-16T21:52:07
DS_fgakfcwhn9zc_0
1
VASP
DFT-PBE
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PO_1006990323267279407986974
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2025-04-17T17:56:16
DS_fgakfcwhn9zc_0
1
VASP
DFT-PBE
-519.903779
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C59
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data/MD/4357/MD_1024398629573454165794357.json
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PO_1006710516397588368389750
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2025-04-16T19:03:17
DS_fgakfcwhn9zc_0
1
VASP
DFT-PBE
-508.921405
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PO_1007666307056744492109334
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2025-04-16T19:02:16
DS_fgakfcwhn9zc_0
1
VASP
DFT-PBE
-194.372311
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C24
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PO_1007738824028829139948618
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2025-04-16T18:52:57
DS_fgakfcwhn9zc_0
1
VASP
DFT-PBE
-407.566746
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C50
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data/MD/4357/MD_1024398629573454165794357.json
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PO_1008395824564836421027345
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2025-04-16T17:39:46
DS_fgakfcwhn9zc_0
1
VASP
DFT-PBE
-522.63311
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C60
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60
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data/MD/4357/MD_1024398629573454165794357.json
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null
null
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PO_1008411004324321517078788
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2025-04-17T18:16:17
DS_fgakfcwhn9zc_0
1
VASP
DFT-PBE
-508.819673
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C59
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null
data/MD/4357/MD_1024398629573454165794357.json
null
null
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PO_1008661087927654159780750
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2025-04-17T17:45:49
DS_fgakfcwhn9zc_0
1
VASP
DFT-PBE
-500.775122
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C56
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data/MD/4357/MD_1024398629573454165794357.json
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{"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"}
PO_1008769636260737259708730
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2025-04-16T20:04:36
DS_fgakfcwhn9zc_0
1
VASP
DFT-PBE
-195.344506
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C24
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[ "BR_validation__1807", "BB_validation__1675", "CA-9_training__13632" ]
null
data/MD/4357/MD_1024398629573454165794357.json
null
null
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{"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"}
PO_1008724146352033462607027
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2025-04-16T18:57:59
DS_fgakfcwhn9zc_0
1
VASP
DFT-PBE
-381.476885
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CO_6355581504202447682506823
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C50
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50
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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_4985798795226082530854886
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2025-04-16T21:12:08
DS_fgakfcwhn9zc_0
1
VASP
DFT-PBE
-552.581164
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null
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C63
C
A
[ "C" ]
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null
data/MD/4357/MD_1024398629573454165794357.json
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null
null
{"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"}
PO_4982569076777107305784427
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2025-04-16T16:03:53
DS_fgakfcwhn9zc_0
1
VASP
DFT-PBE
-501.482663
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null
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3.132689
null
CO_6326975722935619449314766
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C56
C
A
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56
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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_4993715873796429586585605
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2025-04-16T17:29:32
DS_fgakfcwhn9zc_0
1
VASP
DFT-PBE
-193.71467
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null
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CO_2279781525056974212590089
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C24
C
A
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null
data/MD/4357/MD_1024398629573454165794357.json
null
null
null
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PO_4988491974659992657491043
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2025-04-16T20:43:32
DS_fgakfcwhn9zc_0
1
VASP
DFT-PBE
-193.301387
[ [ -0.29341493, -0.4795367, -2.6085394 ], [ 0.18344798, -1.46781167, 3.12717066 ], [ -0.80930045, -0.63112887, 0.29598899 ], [ 1.24063891, -0.43178221, 0.74673138 ], [ 0.09016904, -0.36375606, 3.03100948 ], [ 1.75596435, -0.31629...
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C24
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24
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null
data/MD/4357/MD_1024398629573454165794357.json
null
null
null
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PO_4992540177087693007207076
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2025-04-16T16:56:48
DS_fgakfcwhn9zc_0
1
VASP
DFT-PBE
-469.751063
[ [ -4.19662937, 1.08444226, 2.25608493 ], [ -0.15644279, 2.78942731, -0.19045596 ], [ 0.94685106, 0.59507566, -1.53083437 ], [ 2.72958033, 0.98966007, 1.33674815 ], [ -0.666918, 0.65428459, -0.22827246 ], [ 1.34064696, -0.1779395...
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null
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CO_1348425714999329530462655
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C53
C
A
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2025-04-16T16:07:34
DS_fgakfcwhn9zc_0
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VASP
DFT-PBE
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2025-04-16T21:30:02
DS_fgakfcwhn9zc_0
1
VASP
DFT-PBE
-416.705888
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PO_4998140013307174655411146
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2025-04-16T18:38:16
DS_fgakfcwhn9zc_0
1
VASP
DFT-PBE
-618.008465
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PO_4997155199598190160085919
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2025-04-16T16:05:18
DS_fgakfcwhn9zc_0
1
VASP
DFT-PBE
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C71
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PO_4434330724292783785101975
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2025-04-16T16:26:41
DS_fgakfcwhn9zc_0
1
VASP
DFT-PBE
-510.545578
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C59
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null
data/MD/4357/MD_1024398629573454165794357.json
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PO_4973039598260865627740665
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2025-04-16T15:45:10
DS_fgakfcwhn9zc_0
1
VASP
DFT-PBE
-194.760851
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C24
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null
data/MD/4357/MD_1024398629573454165794357.json
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PO_1009100562955122905039924
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2025-04-16T21:38:17
DS_fgakfcwhn9zc_0
1
VASP
DFT-PBE
-402.574055
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C50
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data/MD/4357/MD_1024398629573454165794357.json
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PO_4437891874562435499566576
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2025-04-16T17:55:11
DS_fgakfcwhn9zc_0
1
VASP
DFT-PBE
-415.011106
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2025-04-16T16:29:31
DS_fgakfcwhn9zc_0
1
VASP
DFT-PBE
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PO_4439769022932949296378966
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2025-04-16T18:55:36
DS_fgakfcwhn9zc_0
1
VASP
DFT-PBE
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PO_4439940770906257335061033
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2025-04-16T20:52:57
DS_fgakfcwhn9zc_0
1
VASP
DFT-PBE
-485.418398
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PO_4435224538133022763372907
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2025-04-16T18:52:56
DS_fgakfcwhn9zc_0
1
VASP
DFT-PBE
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PO_1011824292236374767869649
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2025-04-16T21:40:11
DS_fgakfcwhn9zc_0
1
VASP
DFT-PBE
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C71
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PO_1011860607677838275113147
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2025-04-16T16:56:51
DS_fgakfcwhn9zc_0
1
VASP
DFT-PBE
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null
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PO_1012039854752181620677324
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2025-04-17T18:37:27
DS_fgakfcwhn9zc_0
1
VASP
DFT-PBE
-554.176192
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PO_1012075313394751897690715
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2025-04-16T20:03:41
DS_fgakfcwhn9zc_0
1
VASP
DFT-PBE
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2025-04-16T20:35:09
DS_fgakfcwhn9zc_0
1
VASP
DFT-PBE
-383.128801
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PO_1012336780636387247685106
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2025-04-16T16:50:24
DS_fgakfcwhn9zc_0
1
VASP
DFT-PBE
-380.842959
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PO_1011059125542456469628978
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2025-04-16T15:42:56
DS_fgakfcwhn9zc_0
1
VASP
DFT-PBE
-382.859807
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{"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"}
PO_1009978252201120771383371
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2025-04-16T20:16:51
DS_fgakfcwhn9zc_0
1
VASP
DFT-PBE
-193.766677
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PO_1010265476514925052499198
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2025-04-16T20:47:06
DS_fgakfcwhn9zc_0
1
VASP
DFT-PBE
-382.432737
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PO_1010751140096635204103778
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2025-04-16T16:05:31
DS_fgakfcwhn9zc_0
1
VASP
DFT-PBE
-401.763439
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PO_4460736684899704358974801
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2025-04-16T21:57:13
DS_fgakfcwhn9zc_0
1
VASP
DFT-PBE
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2025-04-16T18:27:12
DS_fgakfcwhn9zc_0
1
VASP
DFT-PBE
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PO_4443363680926615977406392
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2025-04-16T20:09:39
DS_fgakfcwhn9zc_0
1
VASP
DFT-PBE
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PO_4450688826375175354913511
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2025-04-16T20:24:05
DS_fgakfcwhn9zc_0
1
VASP
DFT-PBE
-618.655871
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PO_4464656027336984573137998
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2025-04-16T19:00:56
DS_fgakfcwhn9zc_0
1
VASP
DFT-PBE
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PO_4464520752255847709775088
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2025-04-16T20:49:43
DS_fgakfcwhn9zc_0
1
VASP
DFT-PBE
-391.110194
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C50
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50
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data/MD/4357/MD_1024398629573454165794357.json
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PO_1013240406915517481764885
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2025-04-16T22:03:29
DS_fgakfcwhn9zc_0
1
VASP
DFT-PBE
-381.892742
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CO_1933549591869825324497663
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C50
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data/MD/4357/MD_1024398629573454165794357.json
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PO_1013484713089395719785290
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2025-04-16T17:17:21
DS_fgakfcwhn9zc_0
1
VASP
DFT-PBE
-390.387889
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C50
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PO_1013868960362049440907685
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2025-04-16T21:56:50
DS_fgakfcwhn9zc_0
1
VASP
DFT-PBE
-412.332959
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PO_1014221222300613399619632
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2025-04-16T20:19:02
DS_fgakfcwhn9zc_0
1
VASP
DFT-PBE
-194.452718
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PO_1014365975996138720156965
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2025-04-16T18:41:33
DS_fgakfcwhn9zc_0
1
VASP
DFT-PBE
-521.283107
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{"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"}
PO_4474558530082516496063676
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2025-04-16T20:10:51
DS_fgakfcwhn9zc_0
1
VASP
DFT-PBE
-402.762607
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C50
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50
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{"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"}
PO_4478979611227372352831444
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2025-04-16T18:11:19
DS_fgakfcwhn9zc_0
1
VASP
DFT-PBE
-414.509138
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C50
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PO_4482969127251914811638253
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2025-04-16T21:38:17
DS_fgakfcwhn9zc_0
1
VASP
DFT-PBE
-501.025761
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C56
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null
data/MD/4357/MD_1024398629573454165794357.json
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PO_4498856430961259392897780
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2025-04-16T18:12:40
DS_fgakfcwhn9zc_0
1
VASP
DFT-PBE
-399.499181
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C50
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data/MD/4357/MD_1024398629573454165794357.json
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PO_4500598358660841674009219
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2025-04-16T15:44:22
DS_fgakfcwhn9zc_0
1
VASP
DFT-PBE
-553.821074
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PO_1014772220647341548361660
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2025-04-16T20:03:53
DS_fgakfcwhn9zc_0
1
VASP
DFT-PBE
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C53
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PO_1014957574622368832860772
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2025-04-16T15:45:35
DS_fgakfcwhn9zc_0
1
VASP
DFT-PBE
-533.717156
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CO_9172486189717807544841463
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PO_1014996621398613493673914
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2025-04-16T21:26:02
DS_fgakfcwhn9zc_0
1
VASP
DFT-PBE
-524.229252
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null
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C60
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60
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null
data/MD/4357/MD_1024398629573454165794357.json
null
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PO_1051117899649827026031822
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2025-04-17T17:45:49
DS_fgakfcwhn9zc_0
1
VASP
DFT-PBE
-625.889409
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null
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null
CO_3799597235516427235748494
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C71
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71
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null
data/MD/4357/MD_1024398629573454165794357.json
null
null
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PO_1050814840659361896078458
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2025-04-16T20:15:40
DS_fgakfcwhn9zc_0
1
VASP
DFT-PBE
-397.381978
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null
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CO_1177059870683796746096881
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C50
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A
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50
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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_4523057207251824850971030
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2025-04-17T18:06:06
DS_fgakfcwhn9zc_0
1
VASP
DFT-PBE
-628.717225
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CO_5585524400141302362744619
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C71
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A
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71
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null
data/MD/4357/MD_1024398629573454165794357.json
null
null
null
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PO_4524155690085333463392550
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2025-04-16T21:38:17
DS_fgakfcwhn9zc_0
1
VASP
DFT-PBE
-397.541541
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null
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6.540649
2.647729
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CO_7694519321774494174104548
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C50
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2025-04-16T20:26:39
DS_fgakfcwhn9zc_0
1
VASP
DFT-PBE
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C50
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A
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PO_4526071337964384585300237
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2025-04-16T15:45:59
DS_fgakfcwhn9zc_0
1
VASP
DFT-PBE
-509.550981
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null
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7.435505
3.008282
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CO_9020716377741786298151783
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C59
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data/MD/4357/MD_1024398629573454165794357.json
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