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DS_dbgckv1il6v7_0
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{"input": {"encut": {"value": 400, "units": "eV"}}, "keys": {"atomization-energy": "atom_en", "band-gap": "gga_gap"}, "hash": "10098864159768031998520559582163031177891666382823376771386513730096935567609021162060287443748733227878868566285144315248252084778811267493510124558866543", "id": "MD_1009886415976803199852055"}
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PO_4618135807736158391589161
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DS_dbgckv1il6v7_0
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DFT-HSE06
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direct
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| 2025-04-16T17:17:12
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DS_dbgckv1il6v7_0
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VASP
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DFT-rPW86
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direct
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data/MD/1945/MD_7763869682190105717081945.json
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PO_1058524635342627000320689
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| 2025-04-16T21:30:02
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DS_dbgckv1il6v7_0
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VASP
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DFT-rPW86
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direct
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CO_1075574122175307170925068
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C3H2CdO4
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C3CdH2O4
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A4B3C2D
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data/MD/2055/MD_1009886415976803199852055.json
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data/MD/4614/MD_4439447646395869953544614.json
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PO_1018881242305195086466850
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| 2025-04-16T21:37:22
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DS_dbgckv1il6v7_0
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VASP
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DFT-rPW86
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direct
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CO_7480437868095263027842311
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C24H16O8
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C3H2O
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A3B2C
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[
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data/MD/2055/MD_1009886415976803199852055.json
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data/MD/7724/MD_9559143833814549867087724.json
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PO_1058894537480129273982221
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| 2025-04-16T20:29:44
|
DS_dbgckv1il6v7_0
| 1
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VASP
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DFT-HSE06
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direct
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CO_6729162469615226368371496
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[
true,
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true
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C8H14O6Sn
|
C8H14O6Sn
|
A14B8C6D
|
[
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[
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[
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data/MD/3026/MD_2770952165200937152853026.json
|
data/MD/8993/MD_3684857448446193616058993.json
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PO_1059074663009981739928061
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| 2025-04-16T21:38:17
|
DS_dbgckv1il6v7_0
| 1
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VASP
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DFT-HSE06
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direct
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CO_1215182957718065202711728
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C6H4O4S2
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C3H2O2S
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A3B2C2D
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[
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data/MD/3026/MD_2770952165200937152853026.json
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data/MD/3796/MD_5185543065609908576193796.json
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PO_1018634893222298557013003
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| 2025-04-16T20:08:38
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DS_dbgckv1il6v7_0
| 1
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VASP
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DFT-rPW86
| null | null | null | null | 3.7219
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direct
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CO_6461777475206093380715002
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C6H8CdO4
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C6CdH8O4
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A8B6C4D
|
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data/MD/2055/MD_1009886415976803199852055.json
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data/MD/0744/MD_1335915767277830382870744.json
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PO_4651144798881744539729117
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| 2025-04-16T15:40:19
|
DS_dbgckv1il6v7_0
| 1
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VASP
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DFT-rPW86
| null | null | null | null | 1.0398
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direct
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CO_1168237021207482389946217
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C12H6OS2
|
C12H6OS2
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A12B6C2D
|
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data/MD/2055/MD_1009886415976803199852055.json
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data/MD/3041/MD_1861883185808518856083041.json
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{"input": {"encut": {"value": 400, "units": "eV"}}, "keys": {"atomization-energy": "atom_en", "band-gap": "gga_gap"}, "hash": "10098864159768031998520559582163031177891666382823376771386513730096935567609021162060287443748733227878868566285144315248252084778811267493510124558866543", "id": "MD_1009886415976803199852055"}
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PO_4634505912880089556190969
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| 2025-04-16T15:42:55
|
DS_dbgckv1il6v7_0
| 1
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VASP
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DFT-rPW86
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direct
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CO_3367572264796785724389917
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true
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C4H8F4Sn2
|
C2F2H4Sn
|
A4B2C2D
|
[
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[
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[
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data/MD/2055/MD_1009886415976803199852055.json
|
data/MD/2350/MD_6888971387671190067122350.json
| null |
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PO_1059937579280674287822427
|
1059937579280674287822427557720453836720603047769415174277573077851787455397381355300800570949622991458817728905020729886070328187833012412339283204953992
| 2025-04-16T21:52:07
|
DS_dbgckv1il6v7_0
| 1
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VASP
|
DFT-rPW86
| null | null | null | null | 2.0969
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direct
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CO_7547994099022929314433524
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C6H8HfO4
|
C6H8HfO4
|
A8B6C4D
|
[
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[
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data/MD/2055/MD_1009886415976803199852055.json
|
data/MD/2394/MD_2062980835499361942132394.json
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PO_1019197707341501050011450
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| 2025-04-16T21:22:14
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DS_dbgckv1il6v7_0
| 1
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VASP
|
DFT-rPW86
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direct
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CO_6087675218094949146019965
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C10H24O8Sn2
|
C5H12O4Sn
|
A12B5C4D
|
[
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data/MD/2055/MD_1009886415976803199852055.json
|
data/MD/0262/MD_1241729123479675973870262.json
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PO_1019148535633610169067553
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| 2025-04-16T18:32:22
|
DS_dbgckv1il6v7_0
| 1
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VASP
|
DFT-HSE06
| null | null | null | null | 5.493
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direct
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CO_1230496445917518072637086
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C4H4CdO4
|
C4CdH4O4
|
A4B4C4D
|
[
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[
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| 4
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[
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data/MD/3026/MD_2770952165200937152853026.json
|
data/MD/5896/MD_6261393337893491193935896.json
| null |
{"diel_elec": 3.11184, "diel_ion": 3.33369, "diel_tot": 6.44553, "jarvis_id": "0644", "jarvis_method": "minima-hopping", "label": "Cd-based_polymer", "src": "Huan_etal:SciDat(submitted)", "vol": 117.691, "hash": "6261393337893491193935896346640543406184029182482129138171530551159936023374559508482062833858176563903794621035852447066222625324600650739454556958767984", "id": "MD_6261393337893491193935896"}
|
{"input": {"encut": {"value": 400, "units": "eV"}}, "keys": {"band-gap": "hse_gap"}, "hash": "277095216520093715285302681393726246185844949062599867988007745559810055800625832535207943828349659713538412450447177819717712006145253557824483225753076", "id": "MD_2770952165200937152853026"}
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PO_1019213352971409603308022
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| 2025-04-16T18:39:28
|
DS_dbgckv1il6v7_0
| 1
|
VASP
|
DFT-rPW86
| null | null | null | null | 2.6493
|
direct
| null | null | -180.44961
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CO_5507028451174601124095381
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true,
true,
true
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C10H18O4Ti
|
C10H18O4Ti
|
A18B10C4D
|
[
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[
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[
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data/MD/2055/MD_1009886415976803199852055.json
|
data/MD/3647/MD_7588243591170356021093647.json
| null |
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PO_4648490157818276823569973
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| 2025-04-16T17:50:00
|
DS_dbgckv1il6v7_0
| 1
|
VASP
|
DFT-HSE06
| null | null | null | null | 4.7671
|
direct
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CO_1313522301862638896393263
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DS_dbgckv1il6v7_0
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DS_dbgckv1il6v7_0
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DS_dbgckv1il6v7_0
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data/MD/8124/MD_7930399418179009999148124.json
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DS_dbgckv1il6v7_0
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VASP
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DFT-rPW86
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direct
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C4H16O4
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CH4O
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A4BC
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| 2025-04-16T19:01:02
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DS_dbgckv1il6v7_0
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VASP
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DFT-rPW86
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direct
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DS_dbgckv1il6v7_0
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VASP
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DFT-rPW86
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direct
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CO_7005668493225711612079870
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data/MD/2055/MD_1009886415976803199852055.json
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data/MD/9293/MD_1370277702861073724779293.json
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PO_4688023928257130320942634
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| 2025-04-16T20:42:07
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DS_dbgckv1il6v7_0
| 1
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VASP
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DFT-HSE06
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direct
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CO_6035579376505986107376448
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C10H12N4S2
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C5H6N2S
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A6B5C2D
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| 4
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data/MD/3026/MD_2770952165200937152853026.json
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data/MD/0658/MD_9576499899582311573240658.json
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PO_4689833820945244019284164
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| 2025-04-16T18:44:03
|
DS_dbgckv1il6v7_0
| 1
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VASP
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DFT-HSE06
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direct
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CO_1044961193554041005494371
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C12H20CdO4
|
C12CdH20O4
|
A20B12C4D
|
[
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"H",
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[
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| 4
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[
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data/MD/3026/MD_2770952165200937152853026.json
|
data/MD/9905/MD_1037025719725674022979905.json
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PO_1062465514184203052530231
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| 2025-04-16T17:58:24
|
DS_dbgckv1il6v7_0
| 1
|
VASP
|
DFT-HSE06
| null | null | null | null | 3.7725
|
direct
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CO_7932376548057714378603650
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[
true,
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true
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C8H12O4Pb
|
C8H12O4Pb
|
A12B8C4D
|
[
"C",
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[
0.32,
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| 4
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[
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data/MD/3026/MD_2770952165200937152853026.json
|
data/MD/5978/MD_3826762720510478888435978.json
| null |
{"diel_elec": 3.23972, "diel_ion": 4.54659, "diel_tot": 7.78632, "jarvis_id": "0812", "jarvis_method": "minima-hopping", "label": "Pb-based_polymer", "src": "Huan_etal:SciDat(submitted)", "vol": 205.636, "hash": "3826762720510478888435978362991292349484170777928538778429821148360861078994114480356918823262343001417551832769823460078171151802086318167797085660024584", "id": "MD_3826762720510478888435978"}
|
{"input": {"encut": {"value": 400, "units": "eV"}}, "keys": {"band-gap": "hse_gap"}, "hash": "277095216520093715285302681393726246185844949062599867988007745559810055800625832535207943828349659713538412450447177819717712006145253557824483225753076", "id": "MD_2770952165200937152853026"}
|
PO_1063806918238507199765380
|
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| 2025-04-16T16:52:27
|
DS_dbgckv1il6v7_0
| 1
|
VASP
|
DFT-HSE06
| null | null | null | null | 5.2622
|
direct
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CO_9757022648680287087110505
|
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C5H8O6Sn
|
C5H8O6Sn
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A8B6C5D
|
[
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data/MD/3026/MD_2770952165200937152853026.json
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data/MD/3699/MD_1711157948271010743373699.json
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{"input": {"encut": {"value": 400, "units": "eV"}}, "keys": {"band-gap": "hse_gap"}, "hash": "277095216520093715285302681393726246185844949062599867988007745559810055800625832535207943828349659713538412450447177819717712006145253557824483225753076", "id": "MD_2770952165200937152853026"}
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PO_1062310492289624585249386
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| 2025-04-16T17:11:48
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DS_dbgckv1il6v7_0
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VASP
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DFT-HSE06
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direct
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CO_1079995151420197158880875
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C6H8HfO4
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C6H8HfO4
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A8B6C4D
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data/MD/3026/MD_2770952165200937152853026.json
|
data/MD/2400/MD_8715404813952856950042400.json
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PO_1062309418729523929955840
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| 2025-04-16T17:45:43
|
DS_dbgckv1il6v7_0
| 1
|
VASP
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DFT-HSE06
| null | null | null | null | 3.4047
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direct
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CO_1076734095723470964156017
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C16H10N2O4
|
C8H5NO2
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A8B5C2D
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data/MD/3026/MD_2770952165200937152853026.json
|
data/MD/3336/MD_9272853486195352740963336.json
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{"input": {"encut": {"value": 400, "units": "eV"}}, "keys": {"band-gap": "hse_gap"}, "hash": "277095216520093715285302681393726246185844949062599867988007745559810055800625832535207943828349659713538412450447177819717712006145253557824483225753076", "id": "MD_2770952165200937152853026"}
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PO_1020913188882159638966643
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| 2025-04-16T17:19:02
|
DS_dbgckv1il6v7_0
| 1
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VASP
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DFT-rPW86
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direct
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CO_1058603194455717510272421
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A11B10C3
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data/MD/9599/MD_2931290679259864239519599.json
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PO_1021631892437022826526092
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DS_dbgckv1il6v7_0
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VASP
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DFT-rPW86
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direct
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CO_2056532819351229359231508
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A24B13C6D
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data/MD/6537/MD_3081873081975759477266537.json
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PO_4703997660665114683786926
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DS_dbgckv1il6v7_0
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VASP
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DFT-HSE06
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direct
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CO_2086322032305110130378986
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C20H24O8
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C5H6O2
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A6B5C2
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data/MD/3026/MD_2770952165200937152853026.json
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data/MD/6109/MD_1192634583593839067906109.json
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PO_4704397356672695098524436
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| 2025-04-16T17:21:07
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DS_dbgckv1il6v7_0
| 1
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VASP
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DFT-rPW86
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direct
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CO_8343474488836171486985604
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C4H4O4Zn
|
C4H4O4Zn
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A4B4C4D
|
[
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data/MD/2055/MD_1009886415976803199852055.json
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data/MD/3009/MD_2776038404621266896933009.json
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DS_dbgckv1il6v7_0
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PO_4693896851085408448295127
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| 2025-04-16T17:21:11
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DS_dbgckv1il6v7_0
| 1
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VASP
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DFT-rPW86
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direct
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CO_4281234423121627152583432
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C7H10O4Zn
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C7H10O4Zn
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A10B7C4D
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data/MD/2055/MD_1009886415976803199852055.json
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data/MD/1543/MD_5863629709271391355001543.json
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PO_4698890918818847876259098
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| 2025-04-16T17:12:08
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DS_dbgckv1il6v7_0
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VASP
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DFT-HSE06
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direct
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CO_1311045860097889336609444
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C14H12N4O2
|
C7H6N2O
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A7B6C2D
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[
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data/MD/3026/MD_2770952165200937152853026.json
|
data/MD/5173/MD_6329670953518195580695173.json
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PO_4724122638420664170572426
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| 2025-04-16T19:02:16
|
DS_dbgckv1il6v7_0
| 1
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VASP
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DFT-HSE06
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direct
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CO_7394561264467205108853989
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C5H6CdO4
|
C5CdH6O4
|
A6B5C4D
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data/MD/3026/MD_2770952165200937152853026.json
|
data/MD/0956/MD_7629028350081281904760956.json
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PO_1062771865826313756426715
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| 2025-04-16T18:26:37
|
DS_dbgckv1il6v7_0
| 1
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VASP
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DFT-HSE06
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direct
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CO_2022812818963045308497886
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C5H8O2
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A8B5C2
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data/MD/6977/MD_1962948502437165599106977.json
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PO_1022358150524014526573454
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DS_dbgckv1il6v7_0
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VASP
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DFT-HSE06
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direct
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CO_1637172124245067258223833
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C10H10N2O2S2
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C5H5NOS
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A5B5CDE
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data/MD/0689/MD_5426449243464989385430689.json
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PO_1022472045575377049630669
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| 2025-04-16T18:26:37
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DS_dbgckv1il6v7_0
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VASP
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DFT-rPW86
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direct
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C2H6N2O4
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CH3NO2
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A3B2CD
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data/MD/9880/MD_9119968625392379535679880.json
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PO_1022420478384497995230845
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| 2025-04-16T18:33:43
|
DS_dbgckv1il6v7_0
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VASP
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DFT-HSE06
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direct
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CO_8971609404588365703046536
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A20B12C4D
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DS_dbgckv1il6v7_0
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DS_dbgckv1il6v7_0
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DFT-HSE06
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direct
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DS_dbgckv1il6v7_0
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DFT-HSE06
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direct
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CO_2651609514987159849277733
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data/MD/3026/MD_2770952165200937152853026.json
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data/MD/5483/MD_3993713353860063888605483.json
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PO_4732744638359238847193326
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DS_dbgckv1il6v7_0
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VASP
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DFT-rPW86
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direct
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C28H44
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C7H11
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A11B7
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DS_dbgckv1il6v7_0
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VASP
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DFT-HSE06
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direct
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data/MD/3026/MD_2770952165200937152853026.json
|
data/MD/0032/MD_1178169154122484394270032.json
| null |
{"diel_elec": 3.31279, "diel_ion": 4.71715, "diel_tot": 8.02994, "jarvis_id": "0820", "jarvis_method": "minima-hopping", "label": "Pb-based_polymer", "src": "Huan_etal:SciDat(submitted)", "vol": 336.625, "hash": "11781691541224843942700325387692815293201962856801124103313193627137003513720651822344563357984324924210066169698765751717683479910669265050694549683199429", "id": "MD_1178169154122484394270032"}
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{"input": {"encut": {"value": 400, "units": "eV"}}, "keys": {"band-gap": "hse_gap"}, "hash": "277095216520093715285302681393726246185844949062599867988007745559810055800625832535207943828349659713538412450447177819717712006145253557824483225753076", "id": "MD_2770952165200937152853026"}
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PO_4737659304020390133835813
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| 2025-04-16T16:07:44
|
DS_dbgckv1il6v7_0
| 1
|
VASP
|
DFT-HSE06
| null | null | null | null | 2.295
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direct
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CO_1941944517927832443220320
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C7H6S2
|
C7H6S2
|
A7B6C2
|
[
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[
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data/MD/3026/MD_2770952165200937152853026.json
|
data/MD/9103/MD_1230302566059035369439103.json
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{"diel_elec": 4.01727, "diel_ion": 0.380978, "diel_tot": 4.39825, "jarvis_id": "0114", "jarvis_method": "minima-hopping", "label": "CH2-CH2-C4H2S-CS", "src": "Mannodi-Kanakkithodi_etal:SciRep.inpress(2016)", "vol": 165.549, "hash": "12303025660590353694391038452472889077550262878090495450264542295156216864661884474875777817049875806228193810912212660714962027719975725852632455013039329", "id": "MD_1230302566059035369439103"}
|
{"input": {"encut": {"value": 400, "units": "eV"}}, "keys": {"band-gap": "hse_gap"}, "hash": "277095216520093715285302681393726246185844949062599867988007745559810055800625832535207943828349659713538412450447177819717712006145253557824483225753076", "id": "MD_2770952165200937152853026"}
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PO_4743394171570896012567493
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| 2025-04-16T17:45:46
|
DS_dbgckv1il6v7_0
| 1
|
VASP
|
DFT-rPW86
| null | null | null | null | 3.7589
|
direct
| null | null | -135.9715
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CO_1294942878575190535862282
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[
true,
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true
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C8H12CdO4
|
C8CdH12O4
|
A12B8C4D
|
[
"C",
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[
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| 4
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data/MD/2055/MD_1009886415976803199852055.json
|
data/MD/9104/MD_1086082616821641611609104.json
| null |
{"diel_elec": 3.00097, "diel_ion": 2.00381, "diel_tot": 5.00477, "jarvis_id": "0695", "jarvis_method": "minima-hopping", "label": "Cd-based_polymer", "src": "Huan_etal:SciDat(submitted)", "vol": 195.155, "hash": "10860826168216416116091041279267111069567165695912319648935547349294414670330766324349619390156350922637958725848884127268390336375869146758500489096723029", "id": "MD_1086082616821641611609104"}
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|
PO_4739872216961251686433656
|
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| 2025-04-16T18:14:52
|
DS_dbgckv1il6v7_0
| 1
|
VASP
|
DFT-rPW86
| null | null | null | null | 3.9736
|
direct
| null | null | -120.7591
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CO_8546979626124394509823304
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true,
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true
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C7H10CdO4
|
C7CdH10O4
|
A10B7C4D
|
[
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[
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] | 22
| 4
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[
0,
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0
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[
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data/MD/2055/MD_1009886415976803199852055.json
|
data/MD/3838/MD_3024461756470518306693838.json
| null |
{"diel_elec": 3.0189, "diel_ion": 3.12125, "diel_tot": 6.14015, "jarvis_id": "0680", "jarvis_method": "minima-hopping", "label": "Cd-based_polymer", "src": "Huan_etal:SciDat(submitted)", "vol": 174.476, "hash": "3024461756470518306693838092880282706926079424864438780888745764746778589822633377811621601211908706130256506834540408267265116752022458443261344398933306", "id": "MD_3024461756470518306693838"}
|
{"input": {"encut": {"value": 400, "units": "eV"}}, "keys": {"atomization-energy": "atom_en", "band-gap": "gga_gap"}, "hash": "10098864159768031998520559582163031177891666382823376771386513730096935567609021162060287443748733227878868566285144315248252084778811267493510124558866543", "id": "MD_1009886415976803199852055"}
|
PO_4738826571176821613173470
|
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| 2025-04-16T21:43:16
|
DS_dbgckv1il6v7_0
| 1
|
VASP
|
DFT-HSE06
| null | null | null | null | 3.4262
|
direct
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CO_6057090376630748569849355
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6057090376630748569849355804030377844697728576478759784441805218739225929592517068503376684686576059912610539782620637536444634304209480269899403422190352
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[
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[
true,
true,
true
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C4H4CdO4
|
C4CdH4O4
|
A4B4C4D
|
[
"C",
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"H",
"O"
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[
0.3076923076923077,
0.07692307692307693,
0.3076923076923077,
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[
48,
1,
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1,
6,
6,
6,
6,
8,
8,
8,
8
] | 13
| 4
| 0
|
[
0,
0,
0
] |
[
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] | null |
data/MD/3026/MD_2770952165200937152853026.json
|
data/MD/2606/MD_6094748023342403466272606.json
| null |
{"diel_elec": 3.44191, "diel_ion": 4.56559, "diel_tot": 8.0075, "jarvis_id": "0653", "jarvis_method": "minima-hopping", "label": "Cd-based_polymer", "src": "Huan_etal:SciDat(submitted)", "vol": 114.863, "hash": "6094748023342403466272606543301136216453899717653046774049046129361470109832133810935375067620598929862227734992619280380700807160916919883570980252931082", "id": "MD_6094748023342403466272606"}
|
{"input": {"encut": {"value": 400, "units": "eV"}}, "keys": {"band-gap": "hse_gap"}, "hash": "277095216520093715285302681393726246185844949062599867988007745559810055800625832535207943828349659713538412450447177819717712006145253557824483225753076", "id": "MD_2770952165200937152853026"}
|
PO_1065123951330819626301665
|
10651239513308196263016659959032874471995008844742469590217850803301181651419637870283449715834639837856883132891338516641673887793736433218205470695297161
| 2025-04-16T16:52:26
|
DS_dbgckv1il6v7_0
| 1
|
VASP
|
DFT-HSE06
| null | null | null | null | 3.3292
|
direct
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CO_8649623490000160388625453
|
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data/MD/6328/MD_1206727920930159137286328.json
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DS_dbgckv1il6v7_0
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DS_dbgckv1il6v7_0
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VASP
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DFT-rPW86
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direct
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PO_4744365839181615557877869
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DS_dbgckv1il6v7_0
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A14B11C4
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DS_dbgckv1il6v7_0
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DFT-HSE06
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direct
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C18H10N2S6
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C9H5NS3
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A9B5C3D
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PO_4756151812808640424823055
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DS_dbgckv1il6v7_0
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DFT-HSE06
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direct
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CO_1128229892010509531125744
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A10B4C3D
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data/MD/7057/MD_1261521257238613469187057.json
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DS_dbgckv1il6v7_0
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DFT-HSE06
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A16B10C5
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PO_1023737153846328192756776
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DS_dbgckv1il6v7_0
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VASP
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DFT-HSE06
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direct
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C24H16O2S2
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C12H8OS
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A12B8CD
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PO_1067293870339661363188236
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| 2025-04-16T16:06:22
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DS_dbgckv1il6v7_0
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VASP
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DFT-HSE06
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direct
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CO_1103565189219468264358724
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C8H14N2O2
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C4H7NO
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A7B4CD
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PO_1067320798192604330619000
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DS_dbgckv1il6v7_0
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VASP
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DFT-rPW86
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direct
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AB
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PO_4776224014228741655343965
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DS_dbgckv1il6v7_0
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VASP
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DFT-rPW86
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direct
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A8B6C4D
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data/MD/2055/MD_1009886415976803199852055.json
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data/MD/2033/MD_4355314788672758626992033.json
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PO_4770683276432364947962233
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| 2025-04-16T21:57:13
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DS_dbgckv1il6v7_0
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VASP
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DFT-HSE06
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direct
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data/MD/7035/MD_9695580441628242015837035.json
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PO_1067556608200622344205034
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| 2025-04-16T18:44:42
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DS_dbgckv1il6v7_0
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VASP
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DFT-rPW86
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direct
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CO_8000483573911307854706660
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[
true,
true,
true
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C8H16F4Sn2
|
C4F2H8Sn
|
A8B4C2D
|
[
"C",
"F",
"H",
"Sn"
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[
0.26666666666666666,
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6,
6,
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| 4
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[
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data/MD/2055/MD_1009886415976803199852055.json
|
data/MD/7422/MD_1087121118263862424277422.json
| null |
{"diel_elec": 3.1841, "diel_ion": 2.62459, "diel_tot": 5.80868, "jarvis_id": "0781", "jarvis_method": "minima-hopping", "label": "SnF2-based_polymer", "src": "Huan_etal:SciDat(submitted)", "vol": 241.98, "hash": "10871211182638624242774229311096740941896808921327548188572329631468957119394359216492385691712274961353379498245360908660346107810507713155233199927115931", "id": "MD_1087121118263862424277422"}
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{"input": {"encut": {"value": 400, "units": "eV"}}, "keys": {"atomization-energy": "atom_en", "band-gap": "gga_gap"}, "hash": "10098864159768031998520559582163031177891666382823376771386513730096935567609021162060287443748733227878868566285144315248252084778811267493510124558866543", "id": "MD_1009886415976803199852055"}
|
PO_1071697426604521114825110
|
10716974266045211148251109180330184378952364249673154808805158037267445222226800571277071885615060715051532614182701309464314754554025023693173180754330355
| 2025-04-16T21:30:02
|
DS_dbgckv1il6v7_0
| 1
|
VASP
|
DFT-rPW86
| null | null | null | null | 3.4591
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direct
| null | null | -175.76992
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CO_5595143917346061806492064
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[
true,
true,
true
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C10H16AlClO4
|
AlC10ClH16O4
|
A16B10C4DE
|
[
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"C",
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"H",
"O"
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[
0.03125,
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6,
6,
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17,
8,
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| 5
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[
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0
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[
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data/MD/2055/MD_1009886415976803199852055.json
|
data/MD/2027/MD_7469652405467829800882027.json
| null |
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|
{"input": {"encut": {"value": 400, "units": "eV"}}, "keys": {"atomization-energy": "atom_en", "band-gap": "gga_gap"}, "hash": "10098864159768031998520559582163031177891666382823376771386513730096935567609021162060287443748733227878868566285144315248252084778811267493510124558866543", "id": "MD_1009886415976803199852055"}
|
PO_1025026626151919068758054
|
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| 2025-04-16T21:38:17
|
DS_dbgckv1il6v7_0
| 1
|
VASP
|
DFT-HSE06
| null | null | null | null | 5.6478
|
direct
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CO_8343474488836171486985604
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[
true,
true,
true
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C4H4O4Zn
|
C4H4O4Zn
|
A4B4C4D
|
[
"C",
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[
0.3076923076923077,
0.3076923076923077,
0.3076923076923077,
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[
30,
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| 4
| 0
|
[
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0
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[
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data/MD/3026/MD_2770952165200937152853026.json
|
data/MD/3009/MD_2776038404621266896933009.json
| null |
{"diel_elec": 3.16467, "diel_ion": 4.57314, "diel_tot": 7.73781, "jarvis_id": "0483", "jarvis_method": "minima-hopping", "label": "Zn-based_polymer", "src": "Huan_etal:SciDat(submitted)", "vol": 105.463, "hash": "2776038404621266896933009154799690962040311619673949107102474659362603559539320679886613198704060083166153740262062401762377945822821067558813030181081674", "id": "MD_2776038404621266896933009"}
|
{"input": {"encut": {"value": 400, "units": "eV"}}, "keys": {"band-gap": "hse_gap"}, "hash": "277095216520093715285302681393726246185844949062599867988007745559810055800625832535207943828349659713538412450447177819717712006145253557824483225753076", "id": "MD_2770952165200937152853026"}
|
PO_1069792967194541138019775
|
10697929671945411380197755825255515281667283867982714638118391767112741230813769226567848876712588891848055493734373714229135428433003365711101506583916775
| 2025-04-16T17:41:23
|
DS_dbgckv1il6v7_0
| 1
|
VASP
|
DFT-HSE06
| null | null | null | null | 6.1432
|
direct
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CO_7510867920642494813820250
|
7510867920642494813820250890742062598448346652590594331843449888784569269170859510290152585754395785446960376612952710024305918386775862440046060499529545
|
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2.3309039802314153,
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[
true,
true,
true
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C6H8O4Zn
|
C6H8O4Zn
|
A8B6C4D
|
[
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[
0.3157894736842105,
0.42105263157894735,
0.21052631578947367,
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6,
6,
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8
] | 19
| 4
| 0
|
[
0,
0,
0
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[
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data/MD/3026/MD_2770952165200937152853026.json
|
data/MD/6324/MD_9260237159617308302376324.json
| null |
{"diel_elec": 2.95892, "diel_ion": 3.94204, "diel_tot": 6.90096, "jarvis_id": "0514", "jarvis_method": "minima-hopping", "label": "Zn-based_polymer", "src": "Huan_etal:SciDat(submitted)", "vol": 150.79, "hash": "9260237159617308302376324010155559078926084636752818892496960908097300836265770413734357625035624911513417169754523469031352419058672359634244519252430712", "id": "MD_9260237159617308302376324"}
|
{"input": {"encut": {"value": 400, "units": "eV"}}, "keys": {"band-gap": "hse_gap"}, "hash": "277095216520093715285302681393726246185844949062599867988007745559810055800625832535207943828349659713538412450447177819717712006145253557824483225753076", "id": "MD_2770952165200937152853026"}
|
PO_1069981051947049732530931
|
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| 2025-04-16T21:43:25
|
DS_dbgckv1il6v7_0
| 1
|
VASP
|
DFT-rPW86
| null | null | null | null | 2.4349
|
direct
| null | null | -265.71424
| null | null | null |
CO_8141383802990544611132135
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814138380299054461113213573311064318063811515447379445421850240724650467040473503694946422555123084877090674583947360575839026548302755007595818626491041
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data/MD/8535/MD_7287260814780686806068535.json
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PO_1024762435263753520351745
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DS_dbgckv1il6v7_0
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VASP
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DFT-HSE06
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direct
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CO_3685729146376883426055405
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data/MD/9927/MD_1925081746254817546789927.json
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PO_1068826981702401532559396
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| 2025-04-16T16:56:11
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DS_dbgckv1il6v7_0
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VASP
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DFT-rPW86
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direct
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CO_3546753273193773499941432
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C22H14N2S4
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C11H7NS2
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A11B7C2D
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data/MD/5332/MD_3234180766121682511455332.json
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PO_1069048925672643854307050
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| 2025-04-17T17:45:49
|
DS_dbgckv1il6v7_0
| 1
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VASP
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DFT-HSE06
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direct
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CO_8159404701348390073308958
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C9H14CdO4
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C9CdH14O4
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A14B9C4D
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data/MD/3026/MD_2770952165200937152853026.json
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data/MD/7048/MD_1127245038846364596747048.json
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{"input": {"encut": {"value": 400, "units": "eV"}}, "keys": {"band-gap": "hse_gap"}, "hash": "277095216520093715285302681393726246185844949062599867988007745559810055800625832535207943828349659713538412450447177819717712006145253557824483225753076", "id": "MD_2770952165200937152853026"}
|
PO_1068583301556283678152837
|
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| 2025-04-16T21:56:50
|
DS_dbgckv1il6v7_0
| 1
|
VASP
|
DFT-HSE06
| null | null | null | null | 5.6525
|
direct
| null | null | null | null | null | null |
CO_8590026472775163354124529
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8590026472775163354124529603020517892577836796927563988296016542114030896589580170240196856574018986702799834127373010124500779101034925061424080748159116
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true,
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true
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C12H24F4Sn2
|
C6F2H12Sn
|
A12B6C2D
|
[
"C",
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"H",
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[
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0.09523809523809523,
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| 4
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[
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data/MD/3026/MD_2770952165200937152853026.json
|
data/MD/0553/MD_1329711587750914804170553.json
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{"diel_elec": 3.04088, "diel_ion": 1.85091, "diel_tot": 4.89179, "jarvis_id": "0795", "jarvis_method": "minima-hopping", "label": "SnF2-based_polymer", "src": "Huan_etal:SciDat(submitted)", "vol": 328.411, "hash": "13297115877509148041705537330031433432208781336224740763089125264572876706372469441079672865040419343390282786977777960391725936886324372167421782960261823", "id": "MD_1329711587750914804170553"}
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{"input": {"encut": {"value": 400, "units": "eV"}}, "keys": {"band-gap": "hse_gap"}, "hash": "277095216520093715285302681393726246185844949062599867988007745559810055800625832535207943828349659713538412450447177819717712006145253557824483225753076", "id": "MD_2770952165200937152853026"}
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PO_4954452221009240148483372
|
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| 2025-04-16T20:10:06
|
DS_dbgckv1il6v7_0
| 1
|
VASP
|
DFT-HSE06
| null | null | null | null | 2.7314
|
direct
| null | null | null | null | null | null |
CO_2179924263854647070511817
|
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[
true,
true,
true
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C17H12S
|
C17H12S
|
A17B12C
|
[
"C",
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[
0.5666666666666667,
0.4,
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16
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| 3
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|
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[
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data/MD/3026/MD_2770952165200937152853026.json
|
data/MD/3896/MD_1065425034427963185473896.json
| null |
{"diel_elec": 3.89085, "diel_ion": 0.097902, "diel_tot": 3.98875, "jarvis_id": "0089", "jarvis_method": "minima-hopping", "label": "CH2-C6H4-C4H2S-C6H4", "src": "Mannodi-Kanakkithodi_etal:SciRep.inpress(2016)", "vol": 276.989, "hash": "10654250344279631854738962205852414371595084274278637003943724670444433742170638464665622740870705078267511069470181589285626978198492869203063787328496812", "id": "MD_1065425034427963185473896"}
|
{"input": {"encut": {"value": 400, "units": "eV"}}, "keys": {"band-gap": "hse_gap"}, "hash": "277095216520093715285302681393726246185844949062599867988007745559810055800625832535207943828349659713538412450447177819717712006145253557824483225753076", "id": "MD_2770952165200937152853026"}
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PO_4508479121492799035170051
|
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| 2025-04-16T17:04:26
|
DS_dbgckv1il6v7_0
| 1
|
VASP
|
DFT-rPW86
| null | null | null | null | 2.5374
|
direct
| null | null | -182.7378
| null | null | null |
CO_1294175518858916859675182
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12941755188589168596751825236884985078047431516172472530110291327952776553216478343164375686166445033789134704997399929384474430649817387629654325168892053
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[
true,
true,
true
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C10H10O10
|
CHO
|
ABC
|
[
"C",
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[
0.3333333333333333,
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] | 30
| 3
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[
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[
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data/MD/2055/MD_1009886415976803199852055.json
|
data/MD/6677/MD_8835283924084348554736677.json
| null |
{"diel_elec": 3.21124, "diel_ion": 1.31897, "diel_tot": 4.53021, "jarvis_id": "0970", "jarvis_method": "NA", "label": "COD-2202320", "src": "Grazulis_etal:NucleicAcidsRes.40.D420(2012)", "vol": 237.327, "hash": "8835283924084348554736677995284192138619177993650774062836412987549217067804889196611384275527100282825179455447196157891481375201030018784804450369440994", "id": "MD_8835283924084348554736677"}
|
{"input": {"encut": {"value": 400, "units": "eV"}}, "keys": {"atomization-energy": "atom_en", "band-gap": "gga_gap"}, "hash": "10098864159768031998520559582163031177891666382823376771386513730096935567609021162060287443748733227878868566285144315248252084778811267493510124558866543", "id": "MD_1009886415976803199852055"}
|
PO_4510500663026711531266338
|
4510500663026711531266338514615577053747109779402448590394290016306641971931904185349270715922256314606277948585072085385324987316408648651667960724260693
| 2025-04-16T22:04:30
|
DS_dbgckv1il6v7_0
| 1
|
VASP
|
DFT-HSE06
| null | null | null | null | 2.0606
|
direct
| null | null | null | null | null | null |
CO_1003624252483481333705622
|
10036242524834813337056229875903902753041606694671591589313610173998318263100335240924837817783606521811205177889808791704916247432840074402534867357891530
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[
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C10H6S
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C10H6S
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A10B6C
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data/MD/9152/MD_2284709910434736130079152.json
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PO_4799405067884101922730744
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| 2025-04-16T15:42:57
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DS_dbgckv1il6v7_0
| 1
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VASP
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DFT-rPW86
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direct
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CO_1198334170348004913422194
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C24H12O4S2
|
C12H6O2S
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A12B6C2D
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data/MD/2055/MD_1009886415976803199852055.json
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data/MD/5115/MD_6565910994677236517985115.json
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PO_4521217029796519969220321
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| 2025-04-16T20:14:53
|
DS_dbgckv1il6v7_0
| 1
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VASP
|
DFT-HSE06
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direct
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CO_5441284899108719476809778
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C3H2O4Zn
|
C3H2O4Zn
|
A4B3C2D
|
[
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[
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[
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data/MD/3026/MD_2770952165200937152853026.json
|
data/MD/2782/MD_8492226239421745015662782.json
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PO_1070353208663860821513320
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| 2025-04-16T17:24:20
|
DS_dbgckv1il6v7_0
| 1
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VASP
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DFT-rPW86
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direct
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CO_2364020274223652332441514
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C11H20O4Ti
|
C11H20O4Ti
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A20B11C4D
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data/MD/2055/MD_1009886415976803199852055.json
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data/MD/6403/MD_2633510221828051933806403.json
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PO_1025807306868629463753248
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| 2025-04-16T18:11:35
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DS_dbgckv1il6v7_0
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VASP
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DFT-rPW86
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direct
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CO_5462976970435864350474892
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C4H8
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CH2
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A2B
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data/MD/2055/MD_1009886415976803199852055.json
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data/MD/4403/MD_2261459701889578667284403.json
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PO_1071199945121687543089415
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| 2025-04-16T21:14:40
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DS_dbgckv1il6v7_0
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VASP
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DFT-HSE06
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direct
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CO_7519501907706593061990258
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C8H12S2
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C4H6S
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A6B4C
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data/MD/3026/MD_2770952165200937152853026.json
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data/MD/9348/MD_4487915995389728428289348.json
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PO_1070645426222020843724530
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| 2025-04-16T17:45:43
|
DS_dbgckv1il6v7_0
| 1
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VASP
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DFT-rPW86
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direct
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CO_1643734316145980774939130
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C8H8O4
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C2H2O
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A2B2C
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data/MD/2055/MD_1009886415976803199852055.json
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data/MD/6367/MD_5451085287980726503976367.json
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PO_1026132839409585205539963
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| 2025-04-16T16:08:56
|
DS_dbgckv1il6v7_0
| 1
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VASP
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DFT-rPW86
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direct
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CO_1236214783801155423096939
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C3H2O4Zr
|
C3H2O4Zr
|
A4B3C2D
|
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[
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| 4
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[
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data/MD/2055/MD_1009886415976803199852055.json
|
data/MD/7156/MD_1261423825257502278537156.json
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PO_5002798327571115628564548
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| 2025-04-16T18:49:22
|
DS_dbgckv1il6v7_0
| 1
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VASP
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DFT-HSE06
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direct
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CO_2357848622397464909087001
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C2H2N2O4S2
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CHNO2S
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A2BCDE
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data/MD/4565/MD_6414746133784802296484565.json
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PO_5010947533297367580516738
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DS_dbgckv1il6v7_0
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VASP
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DFT-rPW86
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direct
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C20H20O8
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C5H5O2
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A5B5C2
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data/MD/1528/MD_2575355893071163360341528.json
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PO_4956884662706994154748014
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| 2025-04-16T21:44:51
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DS_dbgckv1il6v7_0
| 1
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VASP
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DFT-rPW86
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direct
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CO_8352935192102624382483790
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C7H10O4Zn
|
C7H10O4Zn
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A10B7C4D
|
[
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[
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data/MD/2055/MD_1009886415976803199852055.json
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data/MD/2922/MD_8441690750308669234182922.json
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PO_1026787481824696412734449
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| 2025-04-16T17:09:36
|
DS_dbgckv1il6v7_0
| 1
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VASP
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DFT-HSE06
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direct
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CO_3725757304174876712935923
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C12H12O8
|
C3H3O2
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A3B3C2
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[
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data/MD/3026/MD_2770952165200937152853026.json
|
data/MD/6780/MD_6959180036818206656756780.json
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PO_5024281590161179060028167
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| 2025-04-16T16:55:35
|
DS_dbgckv1il6v7_0
| 1
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VASP
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DFT-HSE06
| null | null | null | null | 3.6727
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direct
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C6H10N2S2
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C3H5NS
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A5B3CD
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data/MD/0400/MD_1770639726630940805840400.json
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PO_5026493967549561168960027
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| 2025-04-16T21:29:37
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DS_dbgckv1il6v7_0
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VASP
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DFT-HSE06
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direct
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CO_1276343728110828078817255
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C16H16O8
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C2H2O
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A2B2C
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data/MD/3026/MD_2770952165200937152853026.json
|
data/MD/1697/MD_8279155668598447067771697.json
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PO_5026148366644711346477177
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| 2025-04-16T17:25:54
|
DS_dbgckv1il6v7_0
| 1
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VASP
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DFT-rPW86
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direct
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CO_3059399228208150040200026
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C14H14N2O2
|
C7H7NO
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A7B7CD
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[
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data/MD/2055/MD_1009886415976803199852055.json
|
data/MD/2935/MD_2893116630977957639882935.json
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PO_5054367156199374967531190
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| 2025-04-16T21:52:07
|
DS_dbgckv1il6v7_0
| 1
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VASP
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DFT-HSE06
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direct
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CO_6050437778385644998050516
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C18H12O2S4
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C9H6OS2
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A9B6C2D
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data/MD/3026/MD_2770952165200937152853026.json
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data/MD/8128/MD_3459739222848991249858128.json
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PO_1073197565050141404355913
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| 2025-04-16T16:09:21
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DS_dbgckv1il6v7_0
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VASP
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DFT-rPW86
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direct
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CO_6871916954677668500603839
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C5H8O4Ti
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C5H8O4Ti
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A8B5C4D
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data/MD/2055/MD_1009886415976803199852055.json
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data/MD/6246/MD_2176456882999799669936246.json
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PO_1073142999903514406508810
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| 2025-04-16T18:55:36
|
DS_dbgckv1il6v7_0
| 1
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VASP
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DFT-HSE06
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direct
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CO_3272811080195058140196414
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C14H26O4Sn
|
C14H26O4Sn
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A26B14C4D
|
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|
data/MD/1945/MD_7763869682190105717081945.json
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PO_1073353152067665593823835
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| 2025-04-16T17:54:59
|
DS_dbgckv1il6v7_0
| 1
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VASP
|
DFT-rPW86
| null | null | null | null | 5.0124
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direct
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CO_4680270459640388674868412
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true
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C8H12O8
|
C2H3O2
|
A3B2C2
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[
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[
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data/MD/2055/MD_1009886415976803199852055.json
|
data/MD/7780/MD_5811888654294091980377780.json
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PO_1073815487886501469830593
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10738154878865014698305934328145494514889641054417587383191493697214688633337533462686153120956334960692974354814001080952585482900149944600563308825010025
| 2025-04-16T18:54:58
|
DS_dbgckv1il6v7_0
| 1
|
VASP
|
DFT-HSE06
| null | null | null | null | 5.8184
|
direct
| null | null | null | null | null | null |
CO_8969779634500311955634184
|
8969779634500311955634184047351698465520126858177048304642289464427673059289816081537256724372899180353043030347309599966313781607367238311732604088380044
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[
true,
true,
true
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C12H22O4Sn
|
C12H22O4Sn
|
A22B12C4D
|
[
"C",
"H",
"O",
"Sn"
] |
[
0.3076923076923077,
0.5641025641025641,
0.10256410256410256,
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| 4
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[
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data/MD/3026/MD_2770952165200937152853026.json
|
data/MD/2828/MD_2842237481950075548352828.json
| null |
{"diel_elec": 2.79866, "diel_ion": 1.67946, "diel_tot": 4.47812, "jarvis_id": "0368", "jarvis_method": "minima-hopping", "label": "polyesters_inter", "src": "Baldwin_etal:Adv.Mater.27.346(2015).and.Macromolecules.48.2422(2015)", "vol": 313.53, "hash": "2842237481950075548352828036225522674599959600838968424705947682166448194850836354084930740449610853656613117845970894935861398964487584942474122549481467", "id": "MD_2842237481950075548352828"}
|
{"input": {"encut": {"value": 400, "units": "eV"}}, "keys": {"band-gap": "hse_gap"}, "hash": "277095216520093715285302681393726246185844949062599867988007745559810055800625832535207943828349659713538412450447177819717712006145253557824483225753076", "id": "MD_2770952165200937152853026"}
|
PO_5038211617933988132482431
|
5038211617933988132482431537223939989564745271646023502545260874983199418299860855165129324786733687471716941364889354965612840781397897814377380461417912
| 2025-04-16T21:21:56
|
DS_dbgckv1il6v7_0
| 1
|
VASP
|
DFT-rPW86
| null | null | null | null | 3.7687
|
direct
| null | null | -182.31514
| null | null | null |
CO_4886607509163693725749661
|
4886607509163693725749661998075381419988951325131741956005998151071753524936703312670025253187935519827319537936159809902197812733810532810296978132307359
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0.4817168777576527,
0.8478087710458042
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[
true,
true,
true
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C11H18CdO4
|
C11CdH18O4
|
A18B11C4D
|
[
"C",
"Cd",
"H",
"O"
] |
[
0.3235294117647059,
0.029411764705882353,
0.5294117647058824,
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| 4
| 0
|
[
0,
0,
0
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[
"pgnome__gga_gap__0726__Cd-based_polymer__396"
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data/MD/2055/MD_1009886415976803199852055.json
|
data/MD/4676/MD_3808045926905690556834676.json
| null |
{"diel_elec": 2.9246, "diel_ion": 1.83085, "diel_tot": 4.75545, "jarvis_id": "0726", "jarvis_method": "minima-hopping", "label": "Cd-based_polymer", "src": "Huan_etal:SciDat(submitted)", "vol": 254.56, "hash": "3808045926905690556834676056831605065298872502038272194456739370939987337491575719168552893894496865705428256213371943458210402652490250399937213413301413", "id": "MD_3808045926905690556834676"}
|
{"input": {"encut": {"value": 400, "units": "eV"}}, "keys": {"atomization-energy": "atom_en", "band-gap": "gga_gap"}, "hash": "10098864159768031998520559582163031177891666382823376771386513730096935567609021162060287443748733227878868566285144315248252084778811267493510124558866543", "id": "MD_1009886415976803199852055"}
|
PO_5040578383731161727639824
|
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| 2025-04-16T19:07:32
|
DS_dbgckv1il6v7_0
| 1
|
VASP
|
DFT-HSE06
| null | null | null | null | 5.483
|
direct
| null | null | null | null | null | null |
CO_3040789055012717844490400
|
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[
true,
true,
true
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C5H6CdO4
|
C5CdH6O4
|
A6B5C4D
|
[
"C",
"Cd",
"H",
"O"
] |
[
0.3125,
0.0625,
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0.25
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] | 16
| 4
| 0
|
[
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[
"pgnome__gga_gap__0658__Cd-based_polymer__523"
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data/MD/3026/MD_2770952165200937152853026.json
|
data/MD/6013/MD_1258496998185133585466013.json
| null |
{"diel_elec": 3.15377, "diel_ion": 2.76663, "diel_tot": 5.9204, "jarvis_id": "0658", "jarvis_method": "minima-hopping", "label": "Cd-based_polymer", "src": "Huan_etal:SciDat(submitted)", "vol": 134.886, "hash": "12584969981851335854660132541140134975142335348917079432013429087272927103628676990498507742329366681837090214120396334873926123888898673785512876301859068", "id": "MD_1258496998185133585466013"}
|
{"input": {"encut": {"value": 400, "units": "eV"}}, "keys": {"band-gap": "hse_gap"}, "hash": "277095216520093715285302681393726246185844949062599867988007745559810055800625832535207943828349659713538412450447177819717712006145253557824483225753076", "id": "MD_2770952165200937152853026"}
|
PO_5031616126793859781545101
|
5031616126793859781545101944123812365318860705445794565007770689417729926943968137728341714509786424193117696751955472534833672495816319289735370280065817
| 2025-04-16T17:54:01
|
DS_dbgckv1il6v7_0
| 1
|
VASP
|
DFT-HSE06
| null | null | null | null | 5.71
|
direct
| null | null | null | null | null | null |
CO_1048539698521910527632663
|
10485396985219105276326638207744956453838939497637937364368621210338168072372637751851199965141614022905199697470912580077419326977863403162624862182194743
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[
2.4944848464942733,
3.859216803012123,
3.4071789169722573
],
[
2.9368142270293105,
3.0314167317217375,
2.1814045604095873
],
[
1.198059214714462,
0.832078503757259,
5.589129970527466
],
[
2.1888197435787533,
1.7611642758853288,
4.870090441404417
],
[
0.4636365001046322,
1.522962842950017,
6.736275747258157
],
[
1.3816762788818335,
2.0629352005839556,
7.849217196647412
],
[
3.6317267158326425,
4.255620053541409,
6.602919846975933
],
[
0.7098423000061211,
0.822189785190573,
2.2980129361305766
],
[
1.1981321360996937,
5.730659738336306,
7.400717945285472
],
[
3.4243385397448276,
1.1887913373934396,
-0.2587409032387681
],
[
2.678833794181951,
4.833285047619046,
0.599622419594424
],
[
-0.18699178751162418,
3.78490408482028,
1.121038400771304
]
] |
[
true,
true,
true
] |
C9H16O6Sn
|
C9H16O6Sn
|
A16B9C6D
|
[
"C",
"H",
"O",
"Sn"
] |
[
0.28125,
0.5,
0.1875,
0.03125
] |
[
50,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
6,
6,
6,
6,
6,
6,
6,
6,
6,
8,
8,
8,
8,
8,
8
] | 32
| 4
| 0
|
[
0,
0,
0
] |
[
"pgnome__gga_gap__0395__polyesters_intra__178"
] | null |
data/MD/3026/MD_2770952165200937152853026.json
|
data/MD/4346/MD_7848562264566993174324346.json
| null |
{"diel_elec": 2.8667, "diel_ion": 1.76876, "diel_tot": 4.63547, "jarvis_id": "0395", "jarvis_method": "minima-hopping", "label": "polyesters_intra", "src": "Huan_etal:SciDat(submitted)", "vol": 255.513, "hash": "7848562264566993174324346126306573385914615988191099813805941548998732810722391758541031690767702192692900705734360342962085545670629844044766121680725825", "id": "MD_7848562264566993174324346"}
|
{"input": {"encut": {"value": 400, "units": "eV"}}, "keys": {"band-gap": "hse_gap"}, "hash": "277095216520093715285302681393726246185844949062599867988007745559810055800625832535207943828349659713538412450447177819717712006145253557824483225753076", "id": "MD_2770952165200937152853026"}
|
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