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DS_dbgckv1il6v7_0
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DS_dbgckv1il6v7_0
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PO_1000644877426628229593311
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| 2025-04-16T21:13:01
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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_2320266037801981765118030
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C5H6CdO4
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C5CdH6O4
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A6B5C4D
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data/MD/2055/MD_1009886415976803199852055.json
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data/MD/5634/MD_6890924756718901767005634.json
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{"diel_elec": 3.0711, "diel_ion": 3.40279, "diel_tot": 6.47388, "jarvis_id": "0661", "jarvis_method": "minima-hopping", "label": "Cd-based_polymer", "src": "Huan_etal:SciDat(submitted)", "vol": 137.838, "hash": "6890924756718901767005634525168692521590716259340328844319358921643933185667731034738907532134642814135032951701716142382347022455221929765312430210910225", "id": "MD_6890924756718901767005634"}
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PO_4914854253278016855748394
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| 2025-04-16T20:28:34
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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_4264879484871203888774266
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C4H4O6
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C2H2O3
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A3B2C2
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[
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data/MD/3026/MD_2770952165200937152853026.json
|
data/MD/7993/MD_1836138290870198482607993.json
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PO_4916863097387816356265161
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| 2025-04-16T18:09:08
|
DS_dbgckv1il6v7_0
| 1
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VASP
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DFT-rPW86
| null | null | null | null | 3.912
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direct
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CO_1113559775410015723732606
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true,
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true
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C8H12O4Zn
|
C8H12O4Zn
|
A12B8C4D
|
[
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[
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data/MD/2055/MD_1009886415976803199852055.json
|
data/MD/4698/MD_2659591311208427476904698.json
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PO_4904228515977646235670073
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| 2025-04-16T16:25:12
|
DS_dbgckv1il6v7_0
| 1
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VASP
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DFT-rPW86
| null | null | null | null | 2.5039
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direct
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CO_6635432300543014264787077
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C6H8O2S2
|
C3H4OS
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A4B3CD
|
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data/MD/2055/MD_1009886415976803199852055.json
|
data/MD/0521/MD_9931071040886582918260521.json
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PO_4913138327748069400755135
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| 2025-04-16T17:07:04
|
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_8276563173709799312069660
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[
true,
true,
true
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C12H10N2O2S2
|
C6H5NOS
|
A6B5CDE
|
[
"C",
"H",
"N",
"O",
"S"
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[
0.42857142857142855,
0.35714285714285715,
0.07142857142857142,
0.07142857142857142,
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6,
6,
6,
6,
16,
16,
7,
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8
] | 28
| 5
| 0
|
[
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[
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data/MD/3026/MD_2770952165200937152853026.json
|
data/MD/7779/MD_5727568429619065072337779.json
| null |
{"diel_elec": 3.43604, "diel_ion": 0.629287, "diel_tot": 4.06533, "jarvis_id": "0190", "jarvis_method": "minima-hopping", "label": "CH2-NH-CO-C4H2S", "src": "Mannodi-Kanakkithodi_etal:SciRep.inpress(2016)", "vol": 268.895, "hash": "5727568429619065072337779161794349664292337678853813035044654416546484391336174909186908031819356391758143131114708539964981837357947822781943831119943411", "id": "MD_5727568429619065072337779"}
|
{"input": {"encut": {"value": 400, "units": "eV"}}, "keys": {"band-gap": "hse_gap"}, "hash": "277095216520093715285302681393726246185844949062599867988007745559810055800625832535207943828349659713538412450447177819717712006145253557824483225753076", "id": "MD_2770952165200937152853026"}
|
PO_1002791456434866624216933
|
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| 2025-04-16T22:03:29
|
DS_dbgckv1il6v7_0
| 1
|
VASP
|
DFT-HSE06
| null | null | null | null | 4.5398
|
direct
| null | null | null | null | null | null |
CO_3857464160699128673175028
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[
1.5346646489180114,
6.220922057876983,
4.991781407568305
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[
true,
true,
true
] |
C18H18N2O8Sn2
|
C9H9NO4Sn
|
A9B9C4DE
|
[
"C",
"H",
"N",
"O",
"Sn"
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[
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7,
8,
8,
8,
8,
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8
] | 48
| 5
| 0
|
[
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0
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[
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data/MD/3026/MD_2770952165200937152853026.json
|
data/MD/2504/MD_5287363653355320724682504.json
| null |
{"diel_elec": 3.24892, "diel_ion": 2.02918, "diel_tot": 5.2781, "jarvis_id": "0385", "jarvis_method": "minima-hopping", "label": "aromatic_polyesters", "src": "Baldwin_etal:MacromolRapidCommun.35.2082(2014)", "vol": 453.898, "hash": "5287363653355320724682504247946321923680757475134328389625839614621752934293127616786002752425023711200848130675006394919914162998743658982330571630017630", "id": "MD_5287363653355320724682504"}
|
{"input": {"encut": {"value": 400, "units": "eV"}}, "keys": {"band-gap": "hse_gap"}, "hash": "277095216520093715285302681393726246185844949062599867988007745559810055800625832535207943828349659713538412450447177819717712006145253557824483225753076", "id": "MD_2770952165200937152853026"}
|
PO_1002740843160007861238291
|
10027408431600078612382915730538168488243580801882391693224960375044403450562399224614868437113043811192901909597487670640282408808001544207134329535986471
| 2025-04-16T21:29:37
|
DS_dbgckv1il6v7_0
| 1
|
VASP
|
DFT-rPW86
| null | null | null | null | 4.2835
|
direct
| null | null | -160.7562
| null | null | null |
CO_6554212451698679135691986
|
6554212451698679135691986772583360719971212275324865241561033821660838934200587051520627872506382142376073203354671999478841687482954561621416896403722052
|
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[
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] |
[
true,
true,
true
] |
C9H16O4Sn
|
C9H16O4Sn
|
A16B9C4D
|
[
"C",
"H",
"O",
"Sn"
] |
[
0.3,
0.5333333333333333,
0.13333333333333333,
0.03333333333333333
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6,
6,
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6,
6,
6,
6,
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8,
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8
] | 30
| 4
| 0
|
[
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0
] |
[
"pgnome__gga_gap__0365__polyesters_inter__343"
] | null |
data/MD/2055/MD_1009886415976803199852055.json
|
data/MD/1892/MD_5744905985079537034341892.json
| null |
{"diel_elec": 2.94409, "diel_ion": 3.9715, "diel_tot": 6.9156, "jarvis_id": "0365", "jarvis_method": "minima-hopping", "label": "polyesters_inter", "src": "Baldwin_etal:Adv.Mater.27.346(2015).and.Macromolecules.48.2422(2015)", "vol": 241.72, "hash": "5744905985079537034341892506857371808594839104672578900767302381715355450312565934865473763982688044065170470356296066583731240302831345435740540284934253", "id": "MD_5744905985079537034341892"}
|
{"input": {"encut": {"value": 400, "units": "eV"}}, "keys": {"atomization-energy": "atom_en", "band-gap": "gga_gap"}, "hash": "10098864159768031998520559582163031177891666382823376771386513730096935567609021162060287443748733227878868566285144315248252084778811267493510124558866543", "id": "MD_1009886415976803199852055"}
|
PO_1003095371263584575299135
|
10030953712635845752991359799502963312490344913809930947466363414698991090684307005602066361707637157406751836063199806550867233400456888922350612799968515
| 2025-04-16T15:44:08
|
DS_dbgckv1il6v7_0
| 1
|
VASP
|
DFT-HSE06
| null | null | null | null | 5.3379
|
direct
| null | null | null | null | null | null |
CO_1054483274533759372332019
|
10544832745337593723320199924834668049578948153438116806421119881299008043778655120332573063108547289616291744981564019436019148222087635681069822955598033
|
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DS_dbgckv1il6v7_0
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data/MD/8878/MD_1973845486255206862538878.json
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DS_dbgckv1il6v7_0
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data/MD/9221/MD_6249449595411852138249221.json
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DS_dbgckv1il6v7_0
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DS_dbgckv1il6v7_0
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direct
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DS_dbgckv1il6v7_0
| 1
|
VASP
|
DFT-HSE06
| null | null | null | null | 5.7853
|
direct
| null | null | null | null | null | null |
CO_8716572627158552224429198
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[
true,
true,
true
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C6H8O4Zn
|
C6H8O4Zn
|
A8B6C4D
|
[
"C",
"H",
"O",
"Zn"
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[
0.3157894736842105,
0.42105263157894735,
0.21052631578947367,
0.05263157894736842
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| 4
| 0
|
[
0,
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0
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[
"pgnome__gga_gap__0513__Zn-based_polymer__455"
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data/MD/3026/MD_2770952165200937152853026.json
|
data/MD/0670/MD_5924074421360692246980670.json
| null |
{"diel_elec": 3.04767, "diel_ion": 4.11312, "diel_tot": 7.16079, "jarvis_id": "0513", "jarvis_method": "minima-hopping", "label": "Zn-based_polymer", "src": "Huan_etal:SciDat(submitted)", "vol": 144.727, "hash": "592407442136069224698067025963583924228859777844386124634037474369296034178313275513980398371282535022640546543798370018555312081140778940526701735176921", "id": "MD_5924074421360692246980670"}
|
{"input": {"encut": {"value": 400, "units": "eV"}}, "keys": {"band-gap": "hse_gap"}, "hash": "277095216520093715285302681393726246185844949062599867988007745559810055800625832535207943828349659713538412450447177819717712006145253557824483225753076", "id": "MD_2770952165200937152853026"}
|
PO_1006294537105034727039651
|
10062945371050347270396513900332181713351610115312778805113330561282317726322136348803469343655801411898861976346928990149662300954800945727292203751686861
| 2025-04-16T16:01:25
|
DS_dbgckv1il6v7_0
| 1
|
VASP
|
DFT-HSE06
| null | null | null | null | 3.5885
|
direct
| null | null | null | null | null | null |
CO_9925588044633380820623622
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[
true,
true,
true
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C40H52O4Sn2
|
C20H26O2Sn
|
A26B20C2D
|
[
"C",
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[
0.40816326530612246,
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data/MD/3026/MD_2770952165200937152853026.json
|
data/MD/3649/MD_6046261560679250258963649.json
| null |
{"diel_elec": 3.13763, "diel_ion": 1.35667, "diel_tot": 4.4943, "jarvis_id": "1069", "jarvis_method": "NA", "label": "COD-7019852", "src": "Grazulis_etal:NucleicAcidsRes.40.D420(2012)", "vol": 821.648, "hash": "6046261560679250258963649329155807412487172931188510175791535399090825410716541873100761811856070841062379695365209780543620459764786122357782613682040765", "id": "MD_6046261560679250258963649"}
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{"input": {"encut": {"value": 400, "units": "eV"}}, "keys": {"band-gap": "hse_gap"}, "hash": "277095216520093715285302681393726246185844949062599867988007745559810055800625832535207943828349659713538412450447177819717712006145253557824483225753076", "id": "MD_2770952165200937152853026"}
|
PO_1006285979593063062010910
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1006285979593063062010910258328943744547428565661818555866495633904036962794650928125906690884027614984801459753705034112533303454367422254014297755640021
| 2025-04-16T16:29:57
|
DS_dbgckv1il6v7_0
| 1
|
VASP
|
DFT-HSE06
| null | null | null | null | 2.5243
|
direct
| null | null | null | null | null | null |
CO_1236739888839865774494161
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[
true,
true,
true
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C12H8OS
|
C12H8OS
|
A12B8CD
|
[
"C",
"H",
"O",
"S"
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[
0.5454545454545454,
0.36363636363636365,
0.045454545454545456,
0.045454545454545456
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6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
16,
8
] | 22
| 4
| 0
|
[
0,
0,
0
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[
"pgnome__gga_gap__0141__CH2-CO-C6H4-C4H2S__924"
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data/MD/3026/MD_2770952165200937152853026.json
|
data/MD/2682/MD_6926013046582695930232682.json
| null |
{"diel_elec": 4.20719, "diel_ion": 0.542473, "diel_tot": 4.74967, "jarvis_id": "0141", "jarvis_method": "minima-hopping", "label": "CH2-CO-C6H4-C4H2S", "src": "Mannodi-Kanakkithodi_etal:SciRep.inpress(2016)", "vol": 203.891, "hash": "6926013046582695930232682968100579319814647164592259928667491962469204409352996966163821310831638008145941631553973754217002371336784999620095724778774070", "id": "MD_6926013046582695930232682"}
|
{"input": {"encut": {"value": 400, "units": "eV"}}, "keys": {"band-gap": "hse_gap"}, "hash": "277095216520093715285302681393726246185844949062599867988007745559810055800625832535207943828349659713538412450447177819717712006145253557824483225753076", "id": "MD_2770952165200937152853026"}
|
PO_1006528975900136999594689
|
1006528975900136999594689869010024991508595078541151927649301619887234540414339226183117911781780042905483792232834017673978675497535465257061894613979098
| 2025-04-16T17:08:55
|
DS_dbgckv1il6v7_0
| 1
|
VASP
|
DFT-HSE06
| null | null | null | null | 2.4427
|
direct
| null | null | null | null | null | null |
CO_6376120033347559581546743
|
6376120033347559581546743095795963741783272834185284842467998956839391719502593442327059234706218517187887528773801733475722593766952194745560501348571441
|
814304764726337828958587916298778723843618929967443034159691072321534371792027673396901490600044251147843640867706997278346026772231480485750028546141727
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[
true,
true,
true
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C4H8Cl4Sn2
|
C2Cl2H4Sn
|
A4B2C2D
|
[
"C",
"Cl",
"H",
"Sn"
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[
0.2222222222222222,
0.2222222222222222,
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6,
6,
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17,
17,
17,
17
] | 18
| 4
| 0
|
[
0,
0,
0
] |
[
"pgnome__gga_gap__0754__SnCl2-based_polymer__450"
] | null |
data/MD/3026/MD_2770952165200937152853026.json
|
data/MD/6574/MD_9752096324766933395156574.json
| null |
{"diel_elec": 5.28326, "diel_ion": 3.39977, "diel_tot": 8.68304, "jarvis_id": "0754", "jarvis_method": "minima-hopping", "label": "SnCl2-based_polymer", "src": "Huan_etal:SciDat(submitted)", "vol": 261.434, "hash": "9752096324766933395156574546646980305145747390431806120171590244012709055883994032059278386758019644486540603761221604952804947933535055059052407080556799", "id": "MD_9752096324766933395156574"}
|
{"input": {"encut": {"value": 400, "units": "eV"}}, "keys": {"band-gap": "hse_gap"}, "hash": "277095216520093715285302681393726246185844949062599867988007745559810055800625832535207943828349659713538412450447177819717712006145253557824483225753076", "id": "MD_2770952165200937152853026"}
|
PO_1003895529939443655506335
|
10038955299394436555063355872540627069867231728925248542620573157063987397182609348867917705258991964123112897972224933987342594249874463702654857024349100
| 2025-04-16T19:02:27
|
DS_dbgckv1il6v7_0
| 1
|
VASP
|
DFT-HSE06
| null | null | null | null | 5.0952
|
direct
| null | null | null | null | null | null |
CO_6628283332019521818897871
|
6628283332019521818897871722020448626955545961579446537274176911663332346677453307126584957027862009552626557353708174768748858815648388291450462227594039
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[
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] |
[
true,
true,
true
] |
C16H48O8Sn4
|
C4H12O2Sn
|
A12B4C2D
|
[
"C",
"H",
"O",
"Sn"
] |
[
0.21052631578947367,
0.631578947368421,
0.10526315789473684,
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| 4
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|
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[
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data/MD/3026/MD_2770952165200937152853026.json
|
data/MD/4282/MD_1040713951412659287324282.json
| null |
{"diel_elec": 3.06369, "diel_ion": 8.97917, "diel_tot": 12.0429, "jarvis_id": "1072", "jarvis_method": "NA", "label": "COD-4116357", "src": "Grazulis_etal:NucleicAcidsRes.40.D420(2012)", "vol": 595.518, "hash": "10407139514126592873242828184489847206997191080349025883542819621442995313561235129911513223026021697583654674204433711943989259487120731301114888979347765", "id": "MD_1040713951412659287324282"}
|
{"input": {"encut": {"value": 400, "units": "eV"}}, "keys": {"band-gap": "hse_gap"}, "hash": "277095216520093715285302681393726246185844949062599867988007745559810055800625832535207943828349659713538412450447177819717712006145253557824483225753076", "id": "MD_2770952165200937152853026"}
|
PO_1004161885810088528782915
|
10041618858100885287829155353552279955887948188896007912238510334009197146620331355796318664379035451148883217855263217779241717024412898174560113812193203
| 2025-04-16T17:54:59
|
DS_dbgckv1il6v7_0
| 1
|
VASP
|
DFT-rPW86
| null | null | null | null | 4.5277
|
direct
| null | null | -330.128
| null | null | null |
CO_2739189735923640393836413
|
2739189735923640393836413371454519306394902039456935402129984646194159119523288633521786336368265826303479854952054922832477607987335831396160529203477737
|
952507089768423268308581119481980883026560285134702736048638174909483414443736036098600346740718958882347574031045012453261371979289579385643460605763002
|
[
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[
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[
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[
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DS_dbgckv1il6v7_0
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PO_4962417059432889205705652
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| 2025-04-16T17:55:11
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DS_dbgckv1il6v7_0
| 1
|
VASP
|
DFT-HSE06
| null | null | null | null | 5.6477
|
direct
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CO_5848349071735743117173861
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[
true,
true,
true
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C8H12CdO4
|
C8CdH12O4
|
A12B8C4D
|
[
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"H",
"O"
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[
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0.04,
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| 4
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[
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data/MD/3026/MD_2770952165200937152853026.json
|
data/MD/7444/MD_9791115859839509330527444.json
| null |
{"diel_elec": 3.01732, "diel_ion": 3.18999, "diel_tot": 6.20731, "jarvis_id": "0693", "jarvis_method": "minima-hopping", "label": "Cd-based_polymer", "src": "Huan_etal:SciDat(submitted)", "vol": 194.037, "hash": "9791115859839509330527444307649991855541938134918893187864563475869214252991552509488903929195487518722787877787331442048957646015335518652252262187400566", "id": "MD_9791115859839509330527444"}
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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_4957812348945782671644046
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| 2025-04-16T18:22:24
|
DS_dbgckv1il6v7_0
| 1
|
VASP
|
DFT-rPW86
| null | null | null | null | 3.9493
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direct
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CO_5908075152172764953354630
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[
true,
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true
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C10H16O4Zn
|
C10H16O4Zn
|
A16B10C4D
|
[
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[
0.3225806451612903,
0.5161290322580645,
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| 4
| 0
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[
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data/MD/2055/MD_1009886415976803199852055.json
|
data/MD/1701/MD_1106570594988138765911701.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_4969583892305111706913770
|
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| 2025-04-16T17:50:49
|
DS_dbgckv1il6v7_0
| 1
|
VASP
|
DFT-HSE06
| null | null | null | null | 5.1585
|
direct
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CO_1188220243966058360928111
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true
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C12H20O4Pb
|
C12H20O4Pb
|
A20B12C4D
|
[
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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/3205/MD_3213457140634350295573205.json
| null |
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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_4980918279907777772397229
|
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| 2025-04-17T17:56:16
|
DS_dbgckv1il6v7_0
| 1
|
VASP
|
DFT-rPW86
| null | null | null | null | 2.1769
|
direct
| null | null | -78.36335
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CO_3291459224979630360948476
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DS_dbgckv1il6v7_0
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DS_dbgckv1il6v7_0
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DFT-rPW86
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direct
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DS_dbgckv1il6v7_0
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DFT-HSE06
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DS_dbgckv1il6v7_0
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PO_1009864995314320097866116
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DS_dbgckv1il6v7_0
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DFT-HSE06
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data/MD/3026/MD_2770952165200937152853026.json
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data/MD/3644/MD_3610928038795373966503644.json
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PO_1009876437298634578058941
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| 2025-04-16T18:12:40
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DS_dbgckv1il6v7_0
| 1
|
VASP
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DFT-rPW86
| null | null | null | null | 1.3189
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direct
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CO_5776437105225873212802461
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C12H4O4S4
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C3HOS
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A3BCD
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[
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data/MD/2055/MD_1009886415976803199852055.json
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data/MD/0031/MD_7615653819923003037800031.json
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PO_1007274666844838148762194
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| 2025-04-16T15:44:28
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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_2686200238244200785959547
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C20H20O4
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C5H5O
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A5B5C
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[
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data/MD/3026/MD_2770952165200937152853026.json
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data/MD/3266/MD_1042370045793776070823266.json
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PO_1007480608798262213842698
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| 2025-04-16T16:01:25
|
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_1037595478460430151021662
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C12H20O4Pb
|
C12H20O4Pb
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A20B12C4D
|
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data/MD/5607/MD_9120257970220507184975607.json
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PO_4982950690151995616337001
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4982950690151995616337001178640455352429249870817533311545842886707304854670261113471704627287187734943017677782853128498430890987681424641914130654375705
| 2025-04-16T17:52:43
|
DS_dbgckv1il6v7_0
| 1
|
VASP
|
DFT-rPW86
| null | null | null | null | 3.1445
|
direct
| null | null | -120.33274
| null | null | null |
CO_3962649140023999979835273
|
3962649140023999979835273046089636151939418826997172925239002160633633695781677854074902933622793823970071251235270141450593063411341855545765435371366553
|
12240730564888359930137056303519801433916660664768047377825915434337431086440875406688284106733894353850558820337052029580096646207337751375635067644012297
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[
1.221153187518532,
2.6003789175384835,
0.9558120979968476
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[
true,
true,
true
] |
C7H10CdO4
|
C7CdH10O4
|
A10B7C4D
|
[
"C",
"Cd",
"H",
"O"
] |
[
0.3181818181818182,
0.045454545454545456,
0.45454545454545453,
0.18181818181818182
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6,
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] | 22
| 4
| 0
|
[
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[
"pgnome__gga_gap__0685__Cd-based_polymer__782"
] | null |
data/MD/2055/MD_1009886415976803199852055.json
|
data/MD/0060/MD_1739642192733015860010060.json
| null |
{"diel_elec": 3.03168, "diel_ion": 3.49702, "diel_tot": 6.5287, "jarvis_id": "0685", "jarvis_method": "minima-hopping", "label": "Cd-based_polymer", "src": "Huan_etal:SciDat(submitted)", "vol": 176.978, "hash": "1739642192733015860010060188194391981896075064695986420917904730392081449754772845879083397653313429748357695023372031886724618073964767227939128889151500", "id": "MD_1739642192733015860010060"}
|
{"input": {"encut": {"value": 400, "units": "eV"}}, "keys": {"atomization-energy": "atom_en", "band-gap": "gga_gap"}, "hash": "10098864159768031998520559582163031177891666382823376771386513730096935567609021162060287443748733227878868566285144315248252084778811267493510124558866543", "id": "MD_1009886415976803199852055"}
|
PO_4991938865036373863502698
|
499193886503637386350269838548537119307831304612444857389826508295430077930324179002314135231678420279126587646443234369772585928915688176336652011539054
| 2025-04-16T18:54:22
|
DS_dbgckv1il6v7_0
| 1
|
VASP
|
DFT-HSE06
| null | null | null | null | 3.8982
|
direct
| null | null | null | null | null | null |
CO_8043594210391198474470076
|
8043594210391198474470076009047412610005731959717721897349282435112563554631311305819362702699621640559387210160604278232025933731459283127362001720343881
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[
2.2307993242421027,
0.3322812537228415,
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] |
[
true,
true,
true
] |
C16H8O8Sn2
|
C8H4O4Sn
|
A8B4C4D
|
[
"C",
"H",
"O",
"Sn"
] |
[
0.47058823529411764,
0.23529411764705882,
0.23529411764705882,
0.058823529411764705
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6,
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8,
8,
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8,
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] | 34
| 4
| 0
|
[
0,
0,
0
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[
"pgnome__gga_gap__1066__COD-4501864__125"
] | null |
data/MD/3026/MD_2770952165200937152853026.json
|
data/MD/0143/MD_1228950015649850441340143.json
| null |
{"diel_elec": 3.73137, "diel_ion": 2.55425, "diel_tot": 6.28562, "jarvis_id": "1066", "jarvis_method": "NA", "label": "COD-4501864", "src": "Grazulis_etal:NucleicAcidsRes.40.D420(2012)", "vol": 351.153, "hash": "12289500156498504413401434694261190262113579438457629600975205759855672199834237794834352176933727140998273547101945637870636073746569464394607249061906598", "id": "MD_1228950015649850441340143"}
|
{"input": {"encut": {"value": 400, "units": "eV"}}, "keys": {"band-gap": "hse_gap"}, "hash": "277095216520093715285302681393726246185844949062599867988007745559810055800625832535207943828349659713538412450447177819717712006145253557824483225753076", "id": "MD_2770952165200937152853026"}
|
PO_4984459904631813551460076
|
4984459904631813551460076249328666674789678853448568525842940557236804916238267968015889667631748450162929733147494055840718952467925663288690376274941005
| 2025-04-16T16:33:27
|
DS_dbgckv1il6v7_0
| 1
|
VASP
|
DFT-HSE06
| null | null | null | null | 5.0897
|
direct
| null | null | null | null | null | null |
CO_1105568565466121733779255
|
11055685654661217337792558651089112700213268225870140819230820473861424769013987884857120779377528026779204305517237850017980821984586457057179498813511926
|
11332515069225626032177410088359463593262238003201930103006018509578520175154905051739189933126978132306405493408972285128419077116472245857159993218149059
|
[
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[
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11.96783106
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[
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[
1.1734598326561438,
3.7285755732790635,
11.318202460091864
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] |
[
true,
true,
true
] |
C8H12CdO4
|
C8CdH12O4
|
A12B8C4D
|
[
"C",
"Cd",
"H",
"O"
] |
[
0.32,
0.04,
0.48,
0.16
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] | 25
| 4
| 0
|
[
0,
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0
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[
"pgnome__gga_gap__0697__Cd-based_polymer__947"
] | null |
data/MD/3026/MD_2770952165200937152853026.json
|
data/MD/4105/MD_1304051798466828100584105.json
| null |
{"diel_elec": 3.03706, "diel_ion": 3.13715, "diel_tot": 6.1742, "jarvis_id": "0697", "jarvis_method": "minima-hopping", "label": "Cd-based_polymer", "src": "Huan_etal:SciDat(submitted)", "vol": 192.425, "hash": "13040517984668281005841058955657840862091955564123123983105561867888603928378290716128115521928782768947587210675384317495752505736406920193463606005811956", "id": "MD_1304051798466828100584105"}
|
{"input": {"encut": {"value": 400, "units": "eV"}}, "keys": {"band-gap": "hse_gap"}, "hash": "277095216520093715285302681393726246185844949062599867988007745559810055800625832535207943828349659713538412450447177819717712006145253557824483225753076", "id": "MD_2770952165200937152853026"}
|
PO_1010803497831481904222380
|
10108034978314819042223806439313950772640833427052226059512143249261374460718388413658450512061973847267362281404428100744027715866606685982787023764288213
| 2025-04-16T18:05:35
|
DS_dbgckv1il6v7_0
| 1
|
VASP
|
DFT-rPW86
| null | null | null | null | 3.9997
|
direct
| null | null | -148.1997
| null | null | null |
CO_9530631608498857851069065
|
9530631608498857851069065675005436866544979763123301306590260530595805414624210970490825709873985041153326723525144310406690703286766314853886770161541142
|
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|
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C8H16F4Sn2
|
C4F2H8Sn
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A8B4C2D
|
[
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[
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| 4
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[
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data/MD/2055/MD_1009886415976803199852055.json
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data/MD/6393/MD_1885180664933163973116393.json
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PO_1009790531450084976149226
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| 2025-04-16T21:17:28
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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_6274436206340068717491469
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C4H4O4Zn
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C4H4O4Zn
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A4B4C4D
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[
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[
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| 4
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[
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data/MD/3026/MD_2770952165200937152853026.json
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data/MD/7690/MD_1025979104260885870567690.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_1010029758591923395910973
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| 2025-04-16T21:22:14
|
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_5968181932864368400217009
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C36H24
|
C3H2
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A3B2
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data/MD/2055/MD_1009886415976803199852055.json
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data/MD/3947/MD_8801219485971004138213947.json
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PO_1010059526523634478975287
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| 2025-04-16T20:04:52
|
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_7582605069923825737492145
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C26H16O2S2
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C13H8OS
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A13B8CD
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data/MD/1426/MD_1144394097733304356951426.json
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PO_4460939735674531087964130
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| 2025-04-16T15:41:55
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DS_dbgckv1il6v7_0
| 1
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VASP
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DFT-rPW86
| null | null | null | null | 1.0405
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direct
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CO_6262444569530292681831992
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C12H10N2S4
|
C6H5NS2
|
A6B5C2D
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data/MD/1302/MD_5356072138070710945631302.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_4467256250703105418137291
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| 2025-04-16T21:22:14
|
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_5474732970134136129018079
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true,
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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/9983/MD_1125164012517243768749983.json
| null |
{"diel_elec": 3.95713, "diel_ion": 5.67638, "diel_tot": 9.63351, "jarvis_id": "0764", "jarvis_method": "minima-hopping", "label": "SnF2-based_polymer", "src": "Huan_etal:SciDat(submitted)", "vol": 157.792, "hash": "11251640125172437687499834525725435985712635514689211620896922849797430339153151992904024077819267795129201471756423388426980022167026815101501313451889735", "id": "MD_1125164012517243768749983"}
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PO_4454783281060403107807001
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| 2025-04-16T18:03:02
|
DS_dbgckv1il6v7_0
| 1
|
VASP
|
DFT-HSE06
| null | null | null | null | 2.8871
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direct
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CO_1046384641229533171150106
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C4H6O4Ti
|
C4H6O4Ti
|
A6B4C4D
|
[
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[
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data/MD/3026/MD_2770952165200937152853026.json
|
data/MD/2630/MD_1271328122161499932902630.json
| null |
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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_4442622082891675605744555
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| 2025-04-16T21:23:51
|
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_1101800867079811640856578
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true,
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C11H6O2S
|
C11H6O2S
|
A11B6C2D
|
[
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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/3218/MD_1801273021618037771483218.json
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DS_dbgckv1il6v7_0
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data/MD/1713/MD_1178813454623893898431713.json
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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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DS_dbgckv1il6v7_0
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C40H52O4Sn2
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C20H26O2Sn
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A26B20C2D
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data/MD/2055/MD_1009886415976803199852055.json
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data/MD/3649/MD_6046261560679250258963649.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_1013989990504228948879613
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| 2025-04-16T17:26:47
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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_1722917846495146513523441
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C6H4Mg2O8
|
C3H2MgO4
|
A4B3C2D
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[
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[
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data/MD/3026/MD_2770952165200937152853026.json
|
data/MD/6021/MD_4217796131136445725216021.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_1014339844132428604625520
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| 2025-04-16T18:21:17
|
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_1762495148180744364808210
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C20H8O4S4
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C5H2OS
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A5B2CD
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data/MD/3026/MD_2770952165200937152853026.json
|
data/MD/8899/MD_8381544394762952899248899.json
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{"diel_elec": 4.35936, "diel_ion": 0.908259, "diel_tot": 5.26762, "jarvis_id": "0216", "jarvis_method": "minima-hopping", "label": "CO-C4H2S-CO-C4H2S", "src": "Mannodi-Kanakkithodi_etal:SciRep.inpress(2016)", "vol": 402.338, "hash": "8381544394762952899248899637461981076013330423169080616640220650802143582137121828794039953859970513461230537469633588397615391946614441065059566497333100", "id": "MD_8381544394762952899248899"}
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PO_4480663174833508704358161
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| 2025-04-16T21:52:07
|
DS_dbgckv1il6v7_0
| 1
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VASP
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DFT-HSE06
| null | null | null | null | 5.4457
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direct
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CO_1304440662732139780711670
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C3H2CdO4
|
C3CdH2O4
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A4B3C2D
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data/MD/3026/MD_2770952165200937152853026.json
|
data/MD/5083/MD_9639353645150286300065083.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_4484435054250361362289382
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| 2025-04-16T16:01:29
|
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_3250213110231873450004367
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C5H6O4Zr
|
C5H6O4Zr
|
A6B5C4D
|
[
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[
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[
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data/MD/2055/MD_1009886415976803199852055.json
|
data/MD/9418/MD_1139591193905455962519418.json
| null |
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|
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PO_4483840316125985372892597
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| 2025-04-16T18:52:40
|
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_5430674219230837659642240
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C8H14N2O6
|
C4H7NO3
|
A7B4C3D
|
[
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[
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[
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data/MD/3026/MD_2770952165200937152853026.json
|
data/MD/9442/MD_7146272016414685575529442.json
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PO_4485548980909451599275951
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| 2025-04-16T15:45:03
|
DS_dbgckv1il6v7_0
| 1
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VASP
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DFT-rPW86
| null | null | null | null | 1.2936
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direct
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CO_1161243221358607667132888
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true,
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true
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C4H2N2O4S2
|
C2HNO2S
|
A2B2CDE
|
[
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| 5
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[
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data/MD/2055/MD_1009886415976803199852055.json
|
data/MD/2211/MD_1595527961146104884362211.json
| null |
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PO_4487234861359733397210715
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| 2025-04-16T21:44:51
|
DS_dbgckv1il6v7_0
| 1
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VASP
|
DFT-rPW86
| null | null | null | null | 4.1104
|
direct
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CO_1055854414193259379239744
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C12H24F4Sn2
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C6F2H12Sn
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A12B6C2D
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[
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data/MD/2055/MD_1009886415976803199852055.json
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data/MD/1026/MD_4375400663586740355901026.json
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PO_4487753812718003241108299
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| 2025-04-16T19:49:42
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DS_dbgckv1il6v7_0
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VASP
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DFT-HSE06
| null | null | null | null | 5.8554
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direct
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CO_4857727257270087176160863
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C8H12O4Zn
|
C8H12O4Zn
|
A12B8C4D
|
[
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[
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data/MD/3026/MD_2770952165200937152853026.json
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data/MD/7055/MD_7636921896810963204427055.json
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PO_1050825237939498994321111
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| 2025-04-17T17:45:49
|
DS_dbgckv1il6v7_0
| 1
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VASP
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DFT-rPW86
| null | null | null | null | 5.3374
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direct
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CO_1224463504571901431681174
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C24H40O6
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C12H20O3
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A20B12C3
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PO_1050841601545756461685485
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DS_dbgckv1il6v7_0
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data/MD/5125/MD_9955492069567083531785125.json
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DS_dbgckv1il6v7_0
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data/MD/8115/MD_3158560440837291137968115.json
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PO_4504794209698217162189207
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DS_dbgckv1il6v7_0
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DFT-HSE06
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direct
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C9H6OS
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A9B6CD
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data/MD/4930/MD_2976243615381945020084930.json
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PO_4528713019165222310560048
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DS_dbgckv1il6v7_0
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DFT-rPW86
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direct
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true,
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C4H6O6Sn
|
C4H6O6Sn
|
A6B6C4D
|
[
"C",
"H",
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"Sn"
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[
0.23529411764705882,
0.35294117647058826,
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data/MD/2055/MD_1009886415976803199852055.json
|
data/MD/9483/MD_5388026416187688025239483.json
| null |
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PO_1053601205150602826661781
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| 2025-04-16T21:30:02
|
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_7480109835895114211744162
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true,
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C3H2O4Zn
|
C3H2O4Zn
|
A4B3C2D
|
[
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[
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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/7071/MD_9838643921068738940207071.json
| null |
{"diel_elec": 3.26687, "diel_ion": 7.37731, "diel_tot": 10.6442, "jarvis_id": "0473", "jarvis_method": "minima-hopping", "label": "Zn-based_polymer", "src": "Huan_etal:SciDat(submitted)", "vol": 87.9326, "hash": "9838643921068738940207071248357058042500111566625357811805258118221999047238642036467260403613449448183426449563801268909318705908707376126908667717045661", "id": "MD_9838643921068738940207071"}
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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_1053111666247286175158393
|
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| 2025-04-16T17:57:37
|
DS_dbgckv1il6v7_0
| 1
|
VASP
|
DFT-HSE06
| null | null | null | null | 3.5265
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direct
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CO_1464751425503684053011301
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true
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C16H14N2S2
|
C8H7NS
|
A8B7CD
|
[
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[
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[
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data/MD/3026/MD_2770952165200937152853026.json
|
data/MD/8764/MD_1175196288948944799158764.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_1052850025798373562685632
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| 2025-04-16T19:02:23
|
DS_dbgckv1il6v7_0
| 1
|
VASP
|
DFT-rPW86
| null | null | null | null | 3.5793
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direct
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CO_6628283332019521818897871
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true,
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true
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C16H48O8Sn4
|
C4H12O2Sn
|
A12B4C2D
|
[
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[
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[
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data/MD/2055/MD_1009886415976803199852055.json
|
data/MD/4282/MD_1040713951412659287324282.json
| null |
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PO_1052824796969866315646581
|
10528247969698663156465814905847115171137682986528440537249829207593540401039794757137379982078700529895295566146778541953029430177424667775003262702627497
| 2025-04-16T17:26:50
|
DS_dbgckv1il6v7_0
| 1
|
VASP
|
DFT-HSE06
| null | null | null | null | 4.4915
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direct
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CO_1171415161590501662718529
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true
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C7H10O4Zr
|
C7H10O4Zr
|
A10B7C4D
|
[
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[
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| 4
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[
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0,
0
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[
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data/MD/3026/MD_2770952165200937152853026.json
|
data/MD/3892/MD_1269706413510038103903892.json
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|
{"input": {"encut": {"value": 400, "units": "eV"}}, "keys": {"band-gap": "hse_gap"}, "hash": "277095216520093715285302681393726246185844949062599867988007745559810055800625832535207943828349659713538412450447177819717712006145253557824483225753076", "id": "MD_2770952165200937152853026"}
|
PO_1052319456175151925122416
|
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| 2025-04-16T16:06:22
|
DS_dbgckv1il6v7_0
| 1
|
VASP
|
DFT-rPW86
| null | null | null | null | 3.5535
|
direct
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CO_6445967200616191365988940
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[
true,
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true
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C8H16Cl4Sn2
|
C4Cl2H8Sn
|
A8B4C2D
|
[
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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/0819/MD_8869379488945487135240819.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"}
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PO_4525923132669144844742359
|
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| 2025-04-16T20:46:05
|
DS_dbgckv1il6v7_0
| 1
|
VASP
|
DFT-HSE06
| null | null | null | null | 1.9266
|
direct
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CO_7877175261071479262117535
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C22H14N2O2S2
|
C11H7NOS
|
A11B7CDE
|
[
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[
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data/MD/3026/MD_2770952165200937152853026.json
|
data/MD/9450/MD_2628507862722255496029450.json
| null |
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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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DFT-rPW86
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true,
true
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C4H4O4Zr
|
C4H4O4Zr
|
A4B4C4D
|
[
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[
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data/MD/2055/MD_1009886415976803199852055.json
|
data/MD/8197/MD_4337044957614045648568197.json
| null |
{"diel_elec": 4.14649, "diel_ion": 3.33447, "diel_tot": 7.48096, "jarvis_id": "0591", "jarvis_method": "minima-hopping", "label": "Zr-based_polymer", "src": "Huan_etal:SciDat(submitted)", "vol": 113.55, "hash": "4337044957614045648568197895413462746253664582235356099521564786259350281278672307995756372539877781005946218648682183591808179548192577678447821465568203", "id": "MD_4337044957614045648568197"}
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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_1055707200956588840639053
|
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| 2025-04-16T16:08:27
|
DS_dbgckv1il6v7_0
| 1
|
VASP
|
DFT-HSE06
| null | null | null | null | 5.5798
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direct
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CO_9784627078397280959902396
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true,
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true
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C5H6CdO4
|
C5CdH6O4
|
A6B5C4D
|
[
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[
0.3125,
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| 4
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[
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data/MD/3026/MD_2770952165200937152853026.json
|
data/MD/3664/MD_1359116524253223693153664.json
| null |
{"diel_elec": 3.13586, "diel_ion": 3.73473, "diel_tot": 6.87059, "jarvis_id": "0657", "jarvis_method": "minima-hopping", "label": "Cd-based_polymer", "src": "Huan_etal:SciDat(submitted)", "vol": 135.667, "hash": "1359116524253223693153664301604003401171224448434160253615406447989896112774954088239321593859308462649700389850213435993718332314591000568463624744182681", "id": "MD_1359116524253223693153664"}
|
{"input": {"encut": {"value": 400, "units": "eV"}}, "keys": {"band-gap": "hse_gap"}, "hash": "277095216520093715285302681393726246185844949062599867988007745559810055800625832535207943828349659713538412450447177819717712006145253557824483225753076", "id": "MD_2770952165200937152853026"}
|
PO_4579176210745645919015770
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| 2025-04-16T20:04:30
|
DS_dbgckv1il6v7_0
| 1
|
VASP
|
DFT-HSE06
| null | null | null | null | 3.1418
|
direct
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CO_8149792010997468459494413
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[
true,
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true
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C12H22O4Ti
|
C12H22O4Ti
|
A22B12C4D
|
[
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[
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[
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data/MD/3026/MD_2770952165200937152853026.json
|
data/MD/2273/MD_1378710423821673091252273.json
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{"diel_elec": 3.0568, "diel_ion": 1.76672, "diel_tot": 4.82352, "jarvis_id": "0432", "jarvis_method": "minima-hopping", "label": "Ti-based_polymer", "src": "Huan_etal:SciDat(submitted)", "vol": 304.588, "hash": "1378710423821673091252273053857621579351055820193790121525614570232177023790569560665629116487757002603195578450753290043986082601505088433602192932376083", "id": "MD_1378710423821673091252273"}
|
{"input": {"encut": {"value": 400, "units": "eV"}}, "keys": {"band-gap": "hse_gap"}, "hash": "277095216520093715285302681393726246185844949062599867988007745559810055800625832535207943828349659713538412450447177819717712006145253557824483225753076", "id": "MD_2770952165200937152853026"}
|
PO_4560956386646753632927332
|
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| 2025-04-16T18:39:28
|
DS_dbgckv1il6v7_0
| 1
|
VASP
|
DFT-HSE06
| null | null | null | null | 1.852
|
direct
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CO_4924952205727513317632924
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4924952205727513317632924002352210299624624811382566517418419113979067640652859692163147375520140940649749748980103898853891430805789116006202765648256011
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[
true,
true,
true
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C18H10O4
|
C9H5O2
|
A9B5C2
|
[
"C",
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[
0.5625,
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| 3
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[
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data/MD/3026/MD_2770952165200937152853026.json
|
data/MD/4886/MD_2513157235092093225414886.json
| null |
{"diel_elec": 4.91049, "diel_ion": 0.584122, "diel_tot": 5.49461, "jarvis_id": "0900", "jarvis_method": "NA", "label": "COD-2222991", "src": "Grazulis_etal:NucleicAcidsRes.40.D420(2012)", "vol": 284.735, "hash": "2513157235092093225414886034551594571050126222098865254168370929912903434765163024942927638220659666521938078889877290261795975212052962263662337245558861", "id": "MD_2513157235092093225414886"}
|
{"input": {"encut": {"value": 400, "units": "eV"}}, "keys": {"band-gap": "hse_gap"}, "hash": "277095216520093715285302681393726246185844949062599867988007745559810055800625832535207943828349659713538412450447177819717712006145253557824483225753076", "id": "MD_2770952165200937152853026"}
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PO_4557033679519034120725580
|
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| 2025-04-16T20:46:05
|
DS_dbgckv1il6v7_0
| 1
|
VASP
|
DFT-rPW86
| null | null | null | null | 3.4604
|
direct
| null | null | -58.7812
| null | null | null |
CO_9147488966160306301811813
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[
true,
true,
true
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C3H2CdO4
|
C3CdH2O4
|
A4B3C2D
|
[
"C",
"Cd",
"H",
"O"
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[
0.3,
0.1,
0.2,
0.4
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[
48,
1,
1,
6,
6,
6,
8,
8,
8,
8
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| 4
| 0
|
[
0,
0,
0
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[
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data/MD/2055/MD_1009886415976803199852055.json
|
data/MD/4482/MD_1048522469711334048804482.json
| null |
{"diel_elec": 3.24264, "diel_ion": 4.02256, "diel_tot": 7.2652, "jarvis_id": "0635", "jarvis_method": "minima-hopping", "label": "Cd-based_polymer", "src": "Huan_etal:SciDat(submitted)", "vol": 98.4476, "hash": "10485224697113340488044821877117961536870142619141278189469949675676797928508633899850025892115567357310776670200148826995173152947104315102405352029839623", "id": "MD_1048522469711334048804482"}
|
{"input": {"encut": {"value": 400, "units": "eV"}}, "keys": {"atomization-energy": "atom_en", "band-gap": "gga_gap"}, "hash": "10098864159768031998520559582163031177891666382823376771386513730096935567609021162060287443748733227878868566285144315248252084778811267493510124558866543", "id": "MD_1009886415976803199852055"}
|
PO_4564045832169966644059420
|
4564045832169966644059420559849019513087226897621499979501226832092608952708542727513889299257629040573392076951757443031013684937746181398464424128320086
| 2025-04-16T17:07:04
|
DS_dbgckv1il6v7_0
| 1
|
VASP
|
DFT-HSE06
| null | null | null | null | 5.1625
|
direct
| null | null | null | null | null | null |
CO_1291230756124433559177384
|
12912307561244335591773844854844814154610121512551505688806420807103930111041830216938188990822926137992411980461797459730514690227587671872487265546362507
|
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2.629676095202494,
3.899560154687099
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[
true,
true,
true
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C6H4Mg2O8
|
C3H2MgO4
|
A4B3C2D
|
[
"C",
"H",
"Mg",
"O"
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[
0.3,
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0.4
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[
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6,
6,
6,
6,
6,
6,
8,
8,
8,
8,
8,
8,
8,
8
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| 4
| 0
|
[
0,
0,
0
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[
"pgnome__gga_gap__0580__Mg-based_polymer__206"
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data/MD/3026/MD_2770952165200937152853026.json
|
data/MD/7277/MD_6940164189976550726607277.json
| null |
{"diel_elec": 3.01325, "diel_ion": 2.35755, "diel_tot": 5.3708, "jarvis_id": "0580", "jarvis_method": "minima-hopping", "label": "Mg-based_polymer", "src": "Huan_etal:SciDat(submitted)", "vol": 157.568, "hash": "6940164189976550726607277720402312324050672835511974990574264834005454929690083432983794124113166412954851507063856689336856580166864672037399307946676216", "id": "MD_6940164189976550726607277"}
|
{"input": {"encut": {"value": 400, "units": "eV"}}, "keys": {"band-gap": "hse_gap"}, "hash": "277095216520093715285302681393726246185844949062599867988007745559810055800625832535207943828349659713538412450447177819717712006145253557824483225753076", "id": "MD_2770952165200937152853026"}
|
PO_4575477491702731087884723
|
4575477491702731087884723370425629086024553288864020334933606684727278488426772914804509084105489606717092260403653177083627222198526958426094958348386550
| 2025-04-16T18:56:45
|
DS_dbgckv1il6v7_0
| 1
|
VASP
|
DFT-HSE06
| null | null | null | null | 2.4399
|
direct
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CO_1172516713898093283905473
|
11725167138980932839054736646113175077301138260345954235030647638862636083538973487137391435381614664721266350419099790768231499425978992393946098918410059
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[
true,
true,
true
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C5H6O4Zr
|
C5H6O4Zr
|
A6B5C4D
|
[
"C",
"H",
"O",
"Zr"
] |
[
0.3125,
0.375,
0.25,
0.0625
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[
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1,
1,
1,
1,
1,
1,
6,
6,
6,
6,
6,
8,
8,
8,
8
] | 16
| 4
| 0
|
[
0,
0,
0
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[
"pgnome__gga_gap__0596__Zr-based_polymer__8"
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data/MD/3026/MD_2770952165200937152853026.json
|
data/MD/8904/MD_8924475503969700080518904.json
| null |
{"diel_elec": 4.43434, "diel_ion": 4.66829, "diel_tot": 9.10264, "jarvis_id": "0596", "jarvis_method": "minima-hopping", "label": "Zr-based_polymer", "src": "Huan_etal:SciDat(submitted)", "vol": 141.145, "hash": "8924475503969700080518904867281789967383692505630098969006383136711641236080174122298758958113086719032137183251323907438231146996288769411836206340149315", "id": "MD_8924475503969700080518904"}
|
{"input": {"encut": {"value": 400, "units": "eV"}}, "keys": {"band-gap": "hse_gap"}, "hash": "277095216520093715285302681393726246185844949062599867988007745559810055800625832535207943828349659713538412450447177819717712006145253557824483225753076", "id": "MD_2770952165200937152853026"}
|
PO_1055876106128519005068857
|
10558761061285190050688579057194477933355113537529471426726552334457834844967807570818336480294206956846343312915570580901217224661496297586423956687052669
| 2025-04-16T15:44:12
|
DS_dbgckv1il6v7_0
| 1
|
VASP
|
DFT-rPW86
| null | null | null | null | 4.2064
|
direct
| null | null | -209.89626
| null | null | null |
CO_9451159026593715556935844
|
9451159026593715556935844003322618002057664579847786586737024521582200628887409831140005872096900140919898048131815245514350113260373480498138623374127806
|
410603630923130232991631376973697078012851897572221232691412058424695116673358195109538216831877635559339164408078115336885946714965812419811646348068671
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[
true,
true,
true
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C12H24F4Sn2
|
C6F2H12Sn
|
A12B6C2D
|
[
"C",
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"H",
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[
0.2857142857142857,
0.09523809523809523,
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| 4
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[
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data/MD/2055/MD_1009886415976803199852055.json
|
data/MD/9984/MD_4460464367085450396239984.json
| null |
{"diel_elec": 3.16268, "diel_ion": 4.53936, "diel_tot": 7.70204, "jarvis_id": "0786", "jarvis_method": "minima-hopping", "label": "SnF2-based_polymer", "src": "Huan_etal:SciDat(submitted)", "vol": 314.22, "hash": "4460464367085450396239984169279115498777019642229572996967414414198804442496310411291917421547193403684647050496244752701034796630057277879640552144757222", "id": "MD_4460464367085450396239984"}
|
{"input": {"encut": {"value": 400, "units": "eV"}}, "keys": {"atomization-energy": "atom_en", "band-gap": "gga_gap"}, "hash": "10098864159768031998520559582163031177891666382823376771386513730096935567609021162060287443748733227878868566285144315248252084778811267493510124558866543", "id": "MD_1009886415976803199852055"}
|
PO_1054911845016873665201939
|
10549118450168736652019399889341643019145208734124090737971151375812021617731242984065177728605334091210748853904524315786396361970275998056522674284725231
| 2025-04-16T18:47:29
|
DS_dbgckv1il6v7_0
| 1
|
VASP
|
DFT-HSE06
| null | null | null | null | 5.753
|
direct
| null | null | null | null | null | null |
CO_3423420139081163255358665
|
3423420139081163255358665912284124643636893442315884815951719257953617591757446852636372961900271444666656846398351981969750527513839461726272565767361968
|
5080660368510463438344033633146706495075186975411264887539268341417237021411407214283233607216330682860487008305007535460519438155082638420639589471290263
|
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[
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C8H12CdO4
|
C8CdH12O4
|
A12B8C4D
|
[
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[
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data/MD/3026/MD_2770952165200937152853026.json
|
data/MD/4778/MD_4057330638468199908054778.json
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{"diel_elec": 3.01249, "diel_ion": 2.06086, "diel_tot": 5.07335, "jarvis_id": "0689", "jarvis_method": "minima-hopping", "label": "Cd-based_polymer", "src": "Huan_etal:SciDat(submitted)", "vol": 193.726, "hash": "4057330638468199908054778492158683945967135813980685692226049023612922686369852413671868944914871776164211591584597799477700225298198128976156626656686549", "id": "MD_4057330638468199908054778"}
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PO_1017054848946288049646625
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| 2025-04-16T17:35:49
|
DS_dbgckv1il6v7_0
| 1
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VASP
|
DFT-rPW86
| null | null | null | null | 3.9606
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direct
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CO_8416292730065328367804259
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C5H6CdO4
|
C5CdH6O4
|
A6B5C4D
|
[
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[
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data/MD/2055/MD_1009886415976803199852055.json
|
data/MD/1465/MD_6357825319928133580251465.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"}
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PO_1055413904889774433825574
|
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| 2025-04-17T18:37:27
|
DS_dbgckv1il6v7_0
| 1
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VASP
|
DFT-HSE06
| null | null | null | null | 4.8019
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direct
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CO_6361144046827464852021034
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true,
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C8H8O
|
C8H8O
|
A8B8C
|
[
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[
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| 3
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[
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data/MD/3026/MD_2770952165200937152853026.json
|
data/MD/3525/MD_2556425345503125663423525.json
| null |
{"diel_elec": 3.15931, "diel_ion": 0.29542, "diel_tot": 3.45473, "jarvis_id": "0098", "jarvis_method": "minima-hopping", "label": "CH2-C6H4-CH2-O", "src": "Mannodi-Kanakkithodi_etal:SciRep.inpress(2016)", "vol": 133.738, "hash": "2556425345503125663423525794165731352821851003390562941133470677069264712604311407287293037089695350930246205704157651880500830182063031418156938390664283", "id": "MD_2556425345503125663423525"}
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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_4606866602861329306233741
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| 2025-04-17T17:45:49
|
DS_dbgckv1il6v7_0
| 1
|
VASP
|
DFT-HSE06
| null | null | null | null | 3.6234
|
direct
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CO_1597884613474614115984811
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true,
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true
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C9H14CdO4
|
C9CdH14O4
|
A14B9C4D
|
[
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[
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[
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data/MD/3026/MD_2770952165200937152853026.json
|
data/MD/7793/MD_7029705445502264478147793.json
| null |
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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_4615330754019562105492802
|
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| 2025-04-16T15:43:48
|
DS_dbgckv1il6v7_0
| 1
|
VASP
|
DFT-rPW86
| null | null | null | null | 3.8568
|
direct
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CO_1276719237546915458936296
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12767192375469154589362964266771199937017139237963939940530649706919239677386890303445828322321108162684047730996462734807145840797897092582813940463869574
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true,
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true
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C6H8O4Zn
|
C6H8O4Zn
|
A8B6C4D
|
[
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| 4
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|
[
0,
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[
"pgnome__gga_gap__0508__Zn-based_polymer__426"
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data/MD/2055/MD_1009886415976803199852055.json
|
data/MD/8605/MD_1265834317366645489738605.json
| null |
{"diel_elec": 3.01091, "diel_ion": 4.11991, "diel_tot": 7.13081, "jarvis_id": "0508", "jarvis_method": "minima-hopping", "label": "Zn-based_polymer", "src": "Huan_etal:SciDat(submitted)", "vol": 147.644, "hash": "12658343173666454897386058780521964497957711129917627066325091197703811192424720111339051947577651756111606921685991065220830898941343114472396237080139049", "id": "MD_1265834317366645489738605"}
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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_4616533287887337531692279
|
4616533287887337531692279566142724708399078673264889485364816984058606808203910741301653981723311827668519633937788712113571411658004072101672151949007913
| 2025-04-17T18:06:06
|
DS_dbgckv1il6v7_0
| 1
|
VASP
|
DFT-HSE06
| null | null | null | null | 1.9959
|
direct
| null | null | null | null | null | null |
CO_6138468981887304910214316
|
6138468981887304910214316459590725572117669608906488516193296798944452774806634989257969942054640484336654125787679289772720749452598435738270783594109651
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[
true,
true,
true
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C12H8S2
|
C6H4S
|
A6B4C
|
[
"C",
"H",
"S"
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[
0.5454545454545454,
0.36363636363636365,
0.09090909090909091
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6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
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6,
16,
16
] | 22
| 3
| 0
|
[
0,
0,
0
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[
"pgnome__gga_gap__0073__CH2-C4H2S-C6H4-CS__743"
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data/MD/3026/MD_2770952165200937152853026.json
|
data/MD/3582/MD_1037222237077129638973582.json
| null |
{"diel_elec": 4.40414, "diel_ion": 0.471614, "diel_tot": 4.87575, "jarvis_id": "0073", "jarvis_method": "minima-hopping", "label": "CH2-C4H2S-C6H4-CS", "src": "Mannodi-Kanakkithodi_etal:SciRep.inpress(2016)", "vol": 244.246, "hash": "10372222370771296389735821465881985065418026677342134001662313221710232811258791999991186370196758242954546297768489724889739959046562545655259383471786693", "id": "MD_1037222237077129638973582"}
|
{"input": {"encut": {"value": 400, "units": "eV"}}, "keys": {"band-gap": "hse_gap"}, "hash": "277095216520093715285302681393726246185844949062599867988007745559810055800625832535207943828349659713538412450447177819717712006145253557824483225753076", "id": "MD_2770952165200937152853026"}
|
PO_4603566017582447885668835
|
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| 2025-04-17T17:45:49
|
DS_dbgckv1il6v7_0
| 1
|
VASP
|
DFT-HSE06
| null | null | null | null | 4.3601
|
direct
| null | null | null | null | null | null |
CO_1144185933577916245729983
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11441859335779162457299833899044740820605635301392912878097648559212405591513009460895450301447541776612970352940099810363129323393607724847732870121286083
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[
true,
true,
true
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C8H16Cl4Sn2
|
C4Cl2H8Sn
|
A8B4C2D
|
[
"C",
"Cl",
"H",
"Sn"
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[
0.26666666666666666,
0.13333333333333333,
0.5333333333333333,
0.06666666666666667
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[
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1,
1,
6,
6,
6,
6,
6,
6,
6,
6,
17,
17,
17,
17
] | 30
| 4
| 0
|
[
0,
0,
0
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[
"pgnome__gga_gap__0760__SnCl2-based_polymer__749"
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data/MD/3026/MD_2770952165200937152853026.json
|
data/MD/3446/MD_6948751611269094381613446.json
| null |
{"diel_elec": 3.72322, "diel_ion": 18.8123, "diel_tot": 22.5355, "jarvis_id": "0760", "jarvis_method": "minima-hopping", "label": "SnCl2-based_polymer", "src": "Huan_etal:SciDat(submitted)", "vol": 329.168, "hash": "6948751611269094381613446958010563106350647834425793813557473759038061407327654055809984253415572593400795121324937258559121760160975508209097590811235281", "id": "MD_6948751611269094381613446"}
|
{"input": {"encut": {"value": 400, "units": "eV"}}, "keys": {"band-gap": "hse_gap"}, "hash": "277095216520093715285302681393726246185844949062599867988007745559810055800625832535207943828349659713538412450447177819717712006145253557824483225753076", "id": "MD_2770952165200937152853026"}
|
PO_4603336781521413639163049
|
4603336781521413639163049507800973022168114207028728749812669445081528959266210114444213149000231215855995196032652266051115857051119632474881221376501126
| 2025-04-16T16:08:59
|
DS_dbgckv1il6v7_0
| 1
|
VASP
|
DFT-rPW86
| null | null | null | null | 3.5177
|
direct
| null | null | -173.82336
| null | null | null |
CO_5880771012829456273633613
|
5880771012829456273633613580918915425770719145957136820141818397924292384926691731816915539709058619466739348340237119680001736190109294454074809026055089
|
7701881099490338944615673777508208552454129126941378490471233300472910483605193111073273165672904492589968368895821736202688719980960314887137381074228448
|
[
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0.35493672849110114,
6.565253766782062,
2.5042010208073067
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[
0,
0,
8.71583349
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[
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[
0.8097094633897872,
1.51830028186732,
3.344985225560753
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] |
[
true,
true,
true
] |
C9H16O6Sn
|
C9H16O6Sn
|
A16B9C6D
|
[
"C",
"H",
"O",
"Sn"
] |
[
0.28125,
0.5,
0.1875,
0.03125
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[
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6,
6,
6,
6,
6,
6,
6,
6,
6,
8,
8,
8,
8,
8,
8
] | 32
| 4
| 0
|
[
0,
0,
0
] |
[
"pgnome__gga_gap__0406__polyesters_inter__648"
] | null |
data/MD/2055/MD_1009886415976803199852055.json
|
data/MD/6009/MD_1033108282660178314746009.json
| null |
{"diel_elec": 2.91008, "diel_ion": 1.99401, "diel_tot": 4.9041, "jarvis_id": "0406", "jarvis_method": "minima-hopping", "label": "polyesters_inter", "src": "Huan_etal:SciDat(submitted)", "vol": 255.511, "hash": "10331082826601783147460098054217991654257758590509184412235913062425367006333197798948413749924277585164475185568144570762531225013831612785231992771787286", "id": "MD_1033108282660178314746009"}
|
{"input": {"encut": {"value": 400, "units": "eV"}}, "keys": {"atomization-energy": "atom_en", "band-gap": "gga_gap"}, "hash": "10098864159768031998520559582163031177891666382823376771386513730096935567609021162060287443748733227878868566285144315248252084778811267493510124558866543", "id": "MD_1009886415976803199852055"}
|
PO_4593209155932025286612444
|
4593209155932025286612444810897547875023397008444676576252139710347108232380457302297687003959629765458444702670882294314363891143524254501753268532372347
| 2025-04-16T15:23:08
|
DS_dbgckv1il6v7_0
| 1
|
VASP
|
DFT-HSE06
| null | null | null | null | 2.5144
|
direct
| null | null | null | null | null | null |
CO_5913147590289115749557141
|
5913147590289115749557141384642951166245310016590589223226001131279935450952652701218162759679256458508754498080588271947142619470872200141269373606460738
|
3990574285954882706430072774415021219864677027795517505264146360322939435101359094238032860825997240844256427923513017828556881554895515031317880735514505
|
[
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1.1484349305524073
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[
0,
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6.91533741
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C8H4O2S
|
C8H4O2S
|
A8B4C2D
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[
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[
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data/MD/3026/MD_2770952165200937152853026.json
|
data/MD/3015/MD_1093555243282475947423015.json
| null |
{"diel_elec": 4.16032, "diel_ion": 1.33839, "diel_tot": 5.49872, "jarvis_id": "0237", "jarvis_method": "minima-hopping", "label": "CO-C6H4-CS-O", "src": "Mannodi-Kanakkithodi_etal:SciRep.inpress(2016)", "vol": 150.468, "hash": "10935552432824759474230159920532002004159912824172589314886563553175335892810046565995945690344755775686904589644149671145850233797771043589250133440819115", "id": "MD_1093555243282475947423015"}
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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_4593970775481104159388001
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| 2025-04-17T18:06:06
|
DS_dbgckv1il6v7_0
| 1
|
VASP
|
DFT-HSE06
| null | null | null | null | 3.6657
|
direct
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CO_3213392665325422286711533
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C18H26
|
C9H13
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A13B9
|
[
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data/MD/3026/MD_2770952165200937152853026.json
|
data/MD/4299/MD_1075660799563731585854299.json
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{"diel_elec": 2.9613, "diel_ion": 0.11459, "diel_tot": 3.07589, "jarvis_id": "0844", "jarvis_method": "NA", "label": "COD-4308011", "src": "Grazulis_etal:NucleicAcidsRes.40.D420(2012)", "vol": 320.977, "hash": "10756607995637315858542997780170737466474359951464501853674697511124336615635028269581727812197936545602430822732924120527104751482731232341824267720930780", "id": "MD_1075660799563731585854299"}
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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_4602628495226117664783957
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| 2025-04-16T21:23:51
|
DS_dbgckv1il6v7_0
| 1
|
VASP
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DFT-HSE06
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direct
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CO_3028197615687945965555610
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true
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C12H6OS3
|
C12H6OS3
|
A12B6C3D
|
[
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[
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[
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data/MD/3026/MD_2770952165200937152853026.json
|
data/MD/9396/MD_6338622356852199683459396.json
| null |
{"diel_elec": 5.16623, "diel_ion": 0.451715, "diel_tot": 5.61795, "jarvis_id": "0037", "jarvis_method": "minima-hopping", "label": "C4H2S-C4H2S-C4H2S-O", "src": "Mannodi-Kanakkithodi_etal:SciRep.inpress(2016)", "vol": 244.131, "hash": "633862235685219968345939652326085217379972245775846613731664736295677322707033229457734478617982097119125130548220388033609716995313725924597736893306380", "id": "MD_6338622356852199683459396"}
|
{"input": {"encut": {"value": 400, "units": "eV"}}, "keys": {"band-gap": "hse_gap"}, "hash": "277095216520093715285302681393726246185844949062599867988007745559810055800625832535207943828349659713538412450447177819717712006145253557824483225753076", "id": "MD_2770952165200937152853026"}
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PO_1057400318544876346289328
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| 2025-04-17T18:16:17
|
DS_dbgckv1il6v7_0
| 1
|
VASP
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DFT-rPW86
| null | null | null | null | 4.185
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direct
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CO_7409375185420913275537241
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[
true,
true,
true
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C8H14N2O8
|
C4H7NO4
|
A7B4C4D
|
[
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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/1801/MD_4519771773061273566271801.json
| null |
{"diel_elec": 2.83691, "diel_ion": 1.78316, "diel_tot": 4.62008, "jarvis_id": "1034", "jarvis_method": "NA", "label": "COD-5000004", "src": "Grazulis_etal:NucleicAcidsRes.40.D420(2012)", "vol": 230.843, "hash": "4519771773061273566271801474139387596005159855447626401198920509640365726183115685093541455707627421274776793565030642171174914368556035964929771541578800", "id": "MD_4519771773061273566271801"}
|
{"input": {"encut": {"value": 400, "units": "eV"}}, "keys": {"atomization-energy": "atom_en", "band-gap": "gga_gap"}, "hash": "10098864159768031998520559582163031177891666382823376771386513730096935567609021162060287443748733227878868566285144315248252084778811267493510124558866543", "id": "MD_1009886415976803199852055"}
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