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[
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[
0,
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] | [
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[
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[
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1.5901705233487622,
4.505587422376708
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[... | [
true,
true,
true
] | C4H4O6 | C2H2O3 | A3B2C2 | [
"C",
"H",
"O"
] | [
0.2857142857142857,
0.2857142857142857,
0.42857142857142855
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1,
1,
1,
1,
6,
6,
6,
6,
8,
8,
8,
8,
8,
8
] | 14 | 3 | 0 | [
0,
0,
0
] | [
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] | null | data/MD/3026/MD_2770952165200937152853026.json | data/MD/7993/MD_1836138290870198482607993.json | null | {"diel_elec": 2.74542, "diel_ion": 1.00012, "diel_tot": 3.74554, "jarvis_id": "0206", "jarvis_method": "minima-hopping", "label": "CH2-O-CO-O", "src": "Mannodi-Kanakkithodi_etal:SciRep.inpress(2016)", "vol": 108.216, "hash": "1836138290870198482607993179204699765478202968446224779341065673108994208609816872503418018708171533190321996084288659711959921314020042348150175552697141", "id": "MD_1836138290870198482607993"} | {"input": {"encut": {"value": 400, "units": "eV"}}, "keys": {"band-gap": "hse_gap"}, "hash": "277095216520093715285302681393726246185844949062599867988007745559810055800625832535207943828349659713538412450447177819717712006145253557824483225753076", "id": "MD_2770952165200937152853026"} |
PO_4916863097387816356265161 | 4916863097387816356265161385474263647794330428963697833186708502608584642240017343613863406887653985608090484148870182714823378632286925512994123408588762 | 2025-04-16T18:09:08 | DS_dbgckv1il6v7_0 | 1 | VASP | DFT-rPW86 | null | null | null | null | 3.912 | direct | null | null | -136.603 | null | null | null | CO_1113559775410015723732606 | 11135597754100157237326067734751720724470619542084068800948274544818297805804540530062182898951801541433987498889375131152101827740858207605386939511565165 | 10236130326792851524172915821922713041614923565110095280104564069314045577494081729239062234524529607023827755959368935479532859743657125814659285520366652 | [
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[
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[
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[
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[... | [
true,
true,
true
] | C8H12O4Zn | C8H12O4Zn | A12B8C4D | [
"C",
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0.32,
0.48,
0.16,
0.04
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6,
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6,
6,
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6,
8,
8,
8,
8
] | 25 | 4 | 0 | [
0,
0,
0
] | [
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] | null | data/MD/2055/MD_1009886415976803199852055.json | data/MD/4698/MD_2659591311208427476904698.json | null | {"diel_elec": 2.98217, "diel_ion": 4.67195, "diel_tot": 7.65412, "jarvis_id": "0530", "jarvis_method": "minima-hopping", "label": "Zn-based_polymer", "src": "Huan_etal:SciDat(submitted)", "vol": 184.073, "hash": "2659591311208427476904698833100935775123056513191474733535187382240682279921572779142506950003363579351763514577641245800536968695982422159644831329460738", "id": "MD_2659591311208427476904698"} | {"input": {"encut": {"value": 400, "units": "eV"}}, "keys": {"atomization-energy": "atom_en", "band-gap": "gga_gap"}, "hash": "10098864159768031998520559582163031177891666382823376771386513730096935567609021162060287443748733227878868566285144315248252084778811267493510124558866543", "id": "MD_1009886415976803199852055"} |
PO_4904228515977646235670073 | 4904228515977646235670073968837196216830877578613976209831480206900052253433816416866024904888751648015119102378977946116183443493241664077182848006686389 | 2025-04-16T16:25:12 | DS_dbgckv1il6v7_0 | 1 | VASP | DFT-rPW86 | null | null | null | null | 2.5039 | direct | null | null | -96.17814 | null | null | null | CO_6635432300543014264787077 | 6635432300543014264787077678816823271005796040294083963497057401209180750490709271660439921440236917237779340621743814413712214023864699784931208926692820 | 4477311198517503311019848920064761541371118506932723621428640377280787605795043436762579553976438026477649701994519448257813007973895320941653300019696682 | [
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[
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5.343802643574592,
1.4720721067605398
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[
0,
0,
6.65694449
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] | [
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[
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[
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[
2.077256071023682,
0.604213077303692,
4.438682831004785
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[
... | [
true,
true,
true
] | C6H8O2S2 | C3H4OS | A4B3CD | [
"C",
"H",
"O",
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0.3333333333333333,
0.4444444444444444,
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1,
6,
6,
6,
6,
6,
6,
16,
16,
8,
8
] | 18 | 4 | 0 | [
0,
0,
0
] | [
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] | null | data/MD/2055/MD_1009886415976803199852055.json | data/MD/0521/MD_9931071040886582918260521.json | null | {"diel_elec": 3.31746, "diel_ion": 0.427642, "diel_tot": 3.7451, "jarvis_id": "0131", "jarvis_method": "minima-hopping", "label": "CH2-CH2-CS-O", "src": "Mannodi-Kanakkithodi_etal:SciRep.inpress(2016)", "vol": 169.454, "hash": "9931071040886582918260521488841991176495754679439478513895892556225751758271872226462672965667819098925961438939352364532794400781989139134701269932082301", "id": "MD_9931071040886582918260521"} | {"input": {"encut": {"value": 400, "units": "eV"}}, "keys": {"atomization-energy": "atom_en", "band-gap": "gga_gap"}, "hash": "10098864159768031998520559582163031177891666382823376771386513730096935567609021162060287443748733227878868566285144315248252084778811267493510124558866543", "id": "MD_1009886415976803199852055"} |
PO_4913138327748069400755135 | 4913138327748069400755135162016990505250077938137237766561068749776901534163288341716374075608442825229640608071157489398499528722849988765807704725300250 | 2025-04-16T17:07:04 | DS_dbgckv1il6v7_0 | 1 | VASP | DFT-HSE06 | null | null | null | null | 3.849 | direct | null | null | null | null | null | null | CO_8276563173709799312069660 | 8276563173709799312069660565483398339899112667752937893974915260748333609521944647196225735732210148469496249807642191999251390637594987966119875447630198 | 11709969743594194917261443038041821750638138567801797614508653862619193569252100772876403888208717824453965709347532782965415314571889535873497366259474552 | [
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[
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[
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0,
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] | [
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[
2.0338964766111394,
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[
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true,
true,
true
] | C12H10N2O2S2 | C6H5NOS | A6B5CDE | [
"C",
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"N",
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] | [
0.42857142857142855,
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6,
6,
6,
6,
6,
6,
16,
16,
7,
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8,
8
] | 28 | 5 | 0 | [
0,
0,
0
] | [
"pgnome__gga_gap__0190__CH2-NH-CO-C4H2S__339"
] | null | 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 | 10027914564348666242169330289470006990847235335548549405237195401928226818235528017381085562823474715811546974523563627791546382365691151304730873997531780 | 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 | 3857464160699128673175028459492533972549686005996975148460417719243008175704117444891379764000823694702069512635071012550107054522644249165827193437890865 | 6177613694525138980097954528698234108182883834409809813508020391233636080876883860116220219540580904067650866759008740425125002275545044675800552709792527 | [
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[
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[
... | [
true,
true,
true
] | C18H18N2O8Sn2 | C9H9NO4Sn | A9B9C4DE | [
"C",
"H",
"N",
"O",
"Sn"
] | [
0.375,
0.375,
0.041666666666666664,
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6,
6,
6,
6,
7,
7,
8,
8,
8,
8,
8,
8,
8,
8
] | 48 | 5 | 0 | [
0,
0,
0
] | [
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] | null | 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 | 4630620408885182387715949597984930691133909030287765732506274379650095811838247180554237139554545064127408893314353909579869055077845912800962210933514160 | [
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[
2.787337384751782,
5.998909711112276,
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true,
true,
true
] | C9H16O4Sn | C9H16O4Sn | A16B9C4D | [
"C",
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0.3,
0.5333333333333333,
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6,
6,
6,
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6,
6,
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8,
8,
8,
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] | 30 | 4 | 0 | [
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] | [
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] | 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 | 2678106943644593015387720136828018716586356477237318546382893385143063542374864880031159945683708418400992400583282445827600351940409656223325400440270235 | [
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[
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[
2.9341931416140112,
2.272599228411008,
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[
... | [
true,
true,
true
] | C5H6CdO4 | C5CdH6O4 | A6B5C4D | [
"C",
"Cd",
"H",
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] | [
0.3125,
0.0625,
0.375,
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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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2.9236598112446113,
11.265196323364531
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[... | [
true,
true,
true
] | C40H52O4Sn2 | C20H26O2Sn | A26B20C2D | [
"C",
"H",
"O",
"Sn"
] | [
0.40816326530612246,
0.5306122448979592,
0.04081632653061224,
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PO_1006285979593063062010910 | 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 | 1236739888839865774494161709595534511608766687080149920419154188114660801073909223419976645346466558303446987572448279471132151622482496799452819728788417 | 7941682131272295267920968164966171080487597254907652154289165049373205922106658132437654471384639918567663936886229459522201225676617083329111427475060014 | [
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[
4.228563879805142,
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[
3.... | [
true,
true,
true
] | C12H8OS | C12H8OS | A12B8CD | [
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"H",
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"S"
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0.5454545454545454,
0.36363636363636365,
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16,
8
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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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[
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[
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true,
true,
true
] | C4H8Cl4Sn2 | C2Cl2H4Sn | A4B2C2D | [
"C",
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"H",
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0.2222222222222222,
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17,
17,
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17
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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 | 10528176977930129379210357206652996811424359256936664931948062397250061218863500927583924698575913200222592819200188434316329552062443190895949600554191073 | [
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[
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[
1.0657583902712457,
4.039767334609774,
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[
3... | [
true,
true,
true
] | C16H48O8Sn4 | C4H12O2Sn | A12B4C2D | [
"C",
"H",
"O",
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] | [
0.21052631578947367,
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6,
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6,... | 76 | 4 | 0 | [
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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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[
3.3308181666233643,
4.818983139147088,
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[
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true,
true,
true
] | C22H42 | C11H21 | A21B11 | [
"C",
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0.34375,
0.65625
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6... | 64 | 2 | 0 | [
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PO_4946519835248326368337169 | 4946519835248326368337169648670879712299561958888166732400436802394834072454923334926315036141386902249587035513668600649786619975245261312716512545298535 | 2025-04-16T21:28:46 | DS_dbgckv1il6v7_0 | 1 | VASP | DFT-rPW86 | null | null | null | null | 4.1235 | direct | null | null | -145.49868 | null | null | null | CO_9241901128620324111742620 | 9241901128620324111742620168519713475793494412600617930632338953613935297585895746106483480589174278817012989760136781273638178114907656456753156182051980 | 4034662070942068700097222687716954732986151330666962850977080119374740155423121800381027297044074498784803501094746336983664228249899212189551386003388808 | [
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[
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true,
true,
true
] | C8H14O4Sn | C8H14O4Sn | A14B8C4D | [
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PO_4948129740182529419392467 | 4948129740182529419392467581146864431515390034732847524917392759955590838979823519967406150913961609647976596706823613116300262913306011292930316547320549 | 2025-04-17T18:26:41 | DS_dbgckv1il6v7_0 | 1 | VASP | DFT-rPW86 | null | null | null | null | 4.0613 | direct | null | null | -327.0972 | null | null | null | CO_6546696713367213493026171 | 6546696713367213493026171957763000493539044506525409157105944581568169725725491730508842054584560044530182325943090714172217516239111131173645291476514515 | 3618016439118546517136091620182824432013080743084976256321103339240353317210212778401852101766045178379089112613916224890561321356289819698732787635380800 | [
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[
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true,
true,
true
] | C20H32O8 | C5H8O2 | A8B5C2 | [
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] | null | data/MD/2055/MD_1009886415976803199852055.json | data/MD/9475/MD_1195417460217629664759475.json | null | {"diel_elec": 2.70767, "diel_ion": 0.53544, "diel_tot": 3.24311, "jarvis_id": "0857", "jarvis_method": "NA", "label": "COD-1507617", "src": "Grazulis_etal:NucleicAcidsRes.40.D420(2012)", "vol": 430.355, "hash": "11954174602176296647594758332601895121424313742921891839069342580139620671686728451925862347600325753503319286469338030066942434862898671432484921016502582", "id": "MD_1195417460217629664759475"} | {"input": {"encut": {"value": 400, "units": "eV"}}, "keys": {"atomization-energy": "atom_en", "band-gap": "gga_gap"}, "hash": "10098864159768031998520559582163031177891666382823376771386513730096935567609021162060287443748733227878868566285144315248252084778811267493510124558866543", "id": "MD_1009886415976803199852055"} |
PO_4962417059432889205705652 | 49624170594328892057056526922327176266616243758187064769585944802035212431332848303803259941648862239876296960244734336877036281913646804891153972608805 | 2025-04-16T17:55:11 | DS_dbgckv1il6v7_0 | 1 | VASP | DFT-HSE06 | null | null | null | null | 5.6477 | direct | null | null | null | null | null | null | CO_5848349071735743117173861 | 584834907173574311717386162731465271571574583643094371048049802565073093873543809569380476036756649007658295805664018138631096743987653333626826896910877 | 5152562330663948922855039634357540595705666895832226028932826573812806117393688586113390007151483444423338737890375108723439090545708239427532375391280292 | [
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[
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[
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[
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[
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[
... | [
true,
true,
true
] | C8H12CdO4 | C8CdH12O4 | A12B8C4D | [
"C",
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0.04,
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8,
8,
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8
] | 25 | 4 | 0 | [
0,
0,
0
] | [
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] | null | 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"} | {"input": {"encut": {"value": 400, "units": "eV"}}, "keys": {"band-gap": "hse_gap"}, "hash": "277095216520093715285302681393726246185844949062599867988007745559810055800625832535207943828349659713538412450447177819717712006145253557824483225753076", "id": "MD_2770952165200937152853026"} |
PO_4957812348945782671644046 | 4957812348945782671644046825329248570713694596480447085651323411378371088409814346489892986503176715852891585832459377082138495991956135379883811843122345 | 2025-04-16T18:22:24 | DS_dbgckv1il6v7_0 | 1 | VASP | DFT-rPW86 | null | null | null | null | 3.9493 | direct | null | null | -167.49734 | null | null | null | CO_5908075152172764953354630 | 5908075152172764953354630623821861556750074920207398407070875868311549308439026686968315854315925474958983187377542050193946607960911168885679413805840596 | 12791535580804837196003217430923047148574869192254900986795046255888790646102349933009213708257723935495731366674332810673458293799518283644398526541385622 | [
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[
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14.67669946
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[
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[
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3.5143362181040483,
10.987062486512338
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[... | [
true,
true,
true
] | C10H16O4Zn | C10H16O4Zn | A16B10C4D | [
"C",
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] | [
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0.5161290322580645,
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6,
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6,
6,
6,
6,
6,
8,
8,
8,
8
] | 31 | 4 | 0 | [
0,
0,
0
] | [
"pgnome__gga_gap__0544__Zn-based_polymer__921"
] | null | data/MD/2055/MD_1009886415976803199852055.json | data/MD/1701/MD_1106570594988138765911701.json | null | {"diel_elec": 2.93489, "diel_ion": 4.33534, "diel_tot": 7.27023, "jarvis_id": "0544", "jarvis_method": "minima-hopping", "label": "Zn-based_polymer", "src": "Huan_etal:SciDat(submitted)", "vol": 223.695, "hash": "11065705949881387659117018203551024842482302207784867481325018209343547006765345481237885244424964437614951025912251094342424753738415154137830793313261135", "id": "MD_1106570594988138765911701"} | {"input": {"encut": {"value": 400, "units": "eV"}}, "keys": {"atomization-energy": "atom_en", "band-gap": "gga_gap"}, "hash": "10098864159768031998520559582163031177891666382823376771386513730096935567609021162060287443748733227878868566285144315248252084778811267493510124558866543", "id": "MD_1009886415976803199852055"} |
PO_4969583892305111706913770 | 4969583892305111706913770910784128916030354726534685128048046644766131705520520350960020209165174219785205770408193934578646874363087328025317099546198623 | 2025-04-16T17:50:49 | DS_dbgckv1il6v7_0 | 1 | VASP | DFT-HSE06 | null | null | null | null | 5.1585 | direct | null | null | null | null | null | null | CO_1188220243966058360928111 | 11882202439660583609281112834788144686046212951439809382232906953163611219906495755266682690415069285582049592914397102745069279072177860918217046279939545 | 4816782735500975963894517957428628215786653040234473979994329482083874185792668544395849143186215257073414375427215426791192208086323621232320143426361639 | [
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[
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[
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[
2.5274399401045087,
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9.423707178600308
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[... | [
true,
true,
true
] | C12H20O4Pb | C12H20O4Pb | A20B12C4D | [
"C",
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6,
6,
6,
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8,
8,
8,
8
] | 37 | 4 | 0 | [
0,
0,
0
] | [
"pgnome__gga_gap__0806__Pb-based_polymer__380"
] | null | data/MD/3026/MD_2770952165200937152853026.json | data/MD/3205/MD_3213457140634350295573205.json | null | {"diel_elec": 3.09166, "diel_ion": 5.45182, "diel_tot": 8.54348, "jarvis_id": "0806", "jarvis_method": "minima-hopping", "label": "Pb-based_polymer", "src": "Huan_etal:SciDat(submitted)", "vol": 284.959, "hash": "3213457140634350295573205061829833794484784033816110536853889712799027075658348543094818368734566978444027907741255069021052168836441779163197667918467700", "id": "MD_3213457140634350295573205"} | {"input": {"encut": {"value": 400, "units": "eV"}}, "keys": {"band-gap": "hse_gap"}, "hash": "277095216520093715285302681393726246185844949062599867988007745559810055800625832535207943828349659713538412450447177819717712006145253557824483225753076", "id": "MD_2770952165200937152853026"} |
PO_4980918279907777772397229 | 4980918279907777772397229573009883811261595491601931597432910163098082443174604297830833617164486934090811759519093491234634801052274891812525086724171751 | 2025-04-17T17:56:16 | DS_dbgckv1il6v7_0 | 1 | VASP | DFT-rPW86 | null | null | null | null | 2.1769 | direct | null | null | -78.36335 | null | null | null | CO_3291459224979630360948476 | 3291459224979630360948476837888168222391339998610246677895935826830177061674541045052347644084614020891376470028402348404953401039495357426560719347455154 | 3557602775127909088615082233351809777655534784950649127274792650458211684997054766858993120914240558747928555065085262156315917334325026137755504786028177 | [
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[
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[
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5.937080861929427
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... | [
true,
true,
true
] | C6H4O2S | C6H4O2S | A6B4C2D | [
"C",
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] | [
0.46153846153846156,
0.3076923076923077,
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6,
6,
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6,
6,
16,
8,
8
] | 13 | 4 | 0 | [
0,
0,
0
] | [
"pgnome__gga_gap__0140__CH2-CO-C4H2S-O__91"
] | null | data/MD/2055/MD_1009886415976803199852055.json | data/MD/9492/MD_5382487330789027394439492.json | null | {"diel_elec": 3.65177, "diel_ion": 0.822934, "diel_tot": 4.4747, "jarvis_id": "0140", "jarvis_method": "minima-hopping", "label": "CH2-CO-C4H2S-O", "src": "Mannodi-Kanakkithodi_etal:SciRep.inpress(2016)", "vol": 126.979, "hash": "5382487330789027394439492828723056952808922448077304065048109754801346147784398538133953447341290950307112983117500605832785105408623873916617867506606047", "id": "MD_5382487330789027394439492"} | {"input": {"encut": {"value": 400, "units": "eV"}}, "keys": {"atomization-energy": "atom_en", "band-gap": "gga_gap"}, "hash": "10098864159768031998520559582163031177891666382823376771386513730096935567609021162060287443748733227878868566285144315248252084778811267493510124558866543", "id": "MD_1009886415976803199852055"} |
PO_4943095832908029815352404 | 4943095832908029815352404933519501778556595676447781449641936849796092223229999979941884012692392233841133361390283177703312090212096443131984441536621773 | 2025-04-16T18:21:17 | DS_dbgckv1il6v7_0 | 1 | VASP | DFT-HSE06 | null | null | null | null | 9.0227 | direct | null | null | null | null | null | null | CO_2450091396405482333714279 | 2450091396405482333714279121479847735651417539666653089219349695864616069976923147267077809844933012911350538635389101878181668333908241978045298414750179 | 6727558442962698866280118126183869512969345201868377978547749668118322959876867955349766483205588949000442637779381757010070380883764542281669093722957451 | [
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12.11121,
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[
... | [
true,
true,
true
] | C12H32 | C3H8 | A8B3 | [
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] | [
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6,
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6,
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6
] | 44 | 2 | 0 | [
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0,
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] | [
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] | null | data/MD/3026/MD_2770952165200937152853026.json | data/MD/1910/MD_5867861562840432994521910.json | null | {"diel_elec": 2.40905, "diel_ion": 0.02546, "diel_tot": 2.43451, "jarvis_id": "0823", "jarvis_method": "NA", "label": "COD-1511801", "src": "Grazulis_etal:NucleicAcidsRes.40.D420(2012)", "vol": 306.64, "hash": "586786156284043299452191077306147708530282182203090685701965541651684566753465018635024878521384786023890952281748626444857299605284339645901089020312748", "id": "MD_5867861562840432994521910"} | {"input": {"encut": {"value": 400, "units": "eV"}}, "keys": {"band-gap": "hse_gap"}, "hash": "277095216520093715285302681393726246185844949062599867988007745559810055800625832535207943828349659713538412450447177819717712006145253557824483225753076", "id": "MD_2770952165200937152853026"} |
PO_4994420614210923091163098 | 499442061421092309116309835681291919164824007066880735246395920803995990278508300085979623619160401765367903233075111633798652904822754737741715239416492 | 2025-04-16T18:54:22 | DS_dbgckv1il6v7_0 | 1 | VASP | DFT-rPW86 | null | null | null | null | 1.2592 | direct | null | null | -304.33344 | null | null | null | CO_1953004857483219521404895 | 1953004857483219521404895426405197531884908622189049175015242116080213141642081558749329254166302159599217493867946973074604217920933941934109791667394114 | 4494456718207253622157563773961465449605750462799291275840973645302184108363967617226180044945573682404450109083357114188188046644714622164488036541870289 | [
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[
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[
... | [
true,
true,
true
] | C24H16O8 | C3H2O | A3B2C | [
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] | 48 | 3 | 0 | [
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] | null | data/MD/2055/MD_1009886415976803199852055.json | data/MD/6254/MD_1068370128778825418666254.json | null | {"diel_elec": 3.89479, "diel_ion": 0.741916, "diel_tot": 4.63671, "jarvis_id": "0915", "jarvis_method": "NA", "label": "COD-4024276", "src": "Grazulis_etal:NucleicAcidsRes.40.D420(2012)", "vol": 392.363, "hash": "10683701287788254186662546866578892914904239557059490474004364112589783830888949458897747320991710100430330168109300271941990842866956767361523701523787821", "id": "MD_1068370128778825418666254"} | {"input": {"encut": {"value": 400, "units": "eV"}}, "keys": {"atomization-energy": "atom_en", "band-gap": "gga_gap"}, "hash": "10098864159768031998520559582163031177891666382823376771386513730096935567609021162060287443748733227878868566285144315248252084778811267493510124558866543", "id": "MD_1009886415976803199852055"} |
PO_4997534214305265131135626 | 4997534214305265131135626721615083584140746208698014438861591448103227921060619645332781144124797447132584604010793112432850800413783813910135719766080791 | 2025-04-16T16:31:33 | DS_dbgckv1il6v7_0 | 1 | VASP | DFT-HSE06 | null | null | null | null | 4.5558 | direct | null | null | null | null | null | null | CO_3099544560872548202974352 | 3099544560872548202974352190052670498804481776861746196806059765556676934028375655816220191707167215972647602018647837085294880397320278862673723074510401 | 2565435168131202180556808559331252541149640611993285156192539576922931316407545383823711347745976448499108195787862350460897809525390891177554729261198387 | [
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[
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true,
true,
true
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PO_4999648874784865374816878 | 4999648874784865374816878946093114982680859983191694077477534596100881958340404695004478082414816581051754833368894121471640983916323471062584779117685151 | 2025-04-16T18:45:06 | DS_dbgckv1il6v7_0 | 1 | VASP | DFT-rPW86 | null | null | null | null | 4.19 | direct | null | null | -105.36621 | null | null | null | CO_7510867920642494813820250 | 7510867920642494813820250890742062598448346652590594331843449888784569269170859510290152585754395785446960376612952710024305918386775862440046060499529545 | 12084298158868475416445861575164834697868890886522666549255099017432953426410188940091816126558618085361416543909000704368043065154093881945629041259213954 | [
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PO_1007348841532261870864141 | 10073488415322618708641416640867489591843521905283306922012300968423697789439866774467369177077844021250636540345205940964605844374667012205821441751435375 | 2025-04-16T20:41:37 | DS_dbgckv1il6v7_0 | 1 | VASP | DFT-rPW86 | null | null | null | null | 3.2112 | direct | null | null | -138.78048 | null | null | null | CO_8499119921894058985088521 | 8499119921894058985088521005033620465643200886951865472582509646200639932816043224133257959735215877968018464955645862038119817474195401565296601236644070 | 5335633674145492429234117005674142692849950143334655664146677218593009386832361002164364582235770186904242042734302083782336927419279103577363021273734242 | [
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PO_1009864995314320097866116 | 10098649953143200978661165528347295733839861583387500362142023906146553195171399292516245509568692842647903489324604793705006411936679971019960558814938932 | 2025-04-16T17:29:32 | DS_dbgckv1il6v7_0 | 1 | VASP | DFT-HSE06 | null | null | null | null | 3.1252 | direct | null | null | null | null | null | null | CO_6216749918527498108681727 | 6216749918527498108681727197090885837043686879083278173144127232248383946179542895117343245325030938091052890425466842735132282844444358938226315371596212 | 7356595140436282959158430703998186364202466758977670764787818029973042718916130274795120282919735337395937379751110598187936107091180852491521371821329772 | [
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PO_1009876437298634578058941 | 10098764372986345780589417509752128860448302436772126190917236349632566114117073994738662814426650738690537975752241901924285769963062003744970061657719814 | 2025-04-16T18:12:40 | DS_dbgckv1il6v7_0 | 1 | VASP | DFT-rPW86 | null | null | null | null | 1.3189 | direct | null | null | -149.06064 | null | null | null | CO_5776437105225873212802461 | 5776437105225873212802461425289874801736539923754342625339927854098440263723797968061469330872389919536939320562711428215710400371015441332740016638880569 | 4360513665144023538964438113519674025700818233158723796966687909070908398739844164879258253237350860772937467082904239244657562667289600152882705240788095 | [
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true,
true
] | C12H4O4S4 | C3HOS | A3BCD | [
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] | null | data/MD/2055/MD_1009886415976803199852055.json | data/MD/0031/MD_7615653819923003037800031.json | null | {"diel_elec": 4.27671, "diel_ion": 1.33891, "diel_tot": 5.61562, "jarvis_id": "0220", "jarvis_method": "minima-hopping", "label": "CO-C4H2S-CS-O", "src": "Mannodi-Kanakkithodi_etal:SciRep.inpress(2016)", "vol": 294.187, "hash": "761565381992300303780003126458998015398640971655307307976588360052075220241489425702152773110275918101436773888658979404087099537922142592581536897027533", "id": "MD_7615653819923003037800031"} | {"input": {"encut": {"value": 400, "units": "eV"}}, "keys": {"atomization-energy": "atom_en", "band-gap": "gga_gap"}, "hash": "10098864159768031998520559582163031177891666382823376771386513730096935567609021162060287443748733227878868566285144315248252084778811267493510124558866543", "id": "MD_1009886415976803199852055"} |
PO_1007274666844838148762194 | 10072746668448381487621940711554471428915195772473874427382099086667784179670737776376315215185727698842957530266727278532894409322903745606755097123618631 | 2025-04-16T15:44:28 | DS_dbgckv1il6v7_0 | 1 | VASP | DFT-HSE06 | null | null | null | null | 4.4049 | direct | null | null | null | null | null | null | CO_2686200238244200785959547 | 268620023824420078595954796869086429790029190211267699982865420616497726602676338073080121476999158767410891350051724468000966256002966556443727869645198 | 1365060264686730032619476034524978340586414268592357230239980179033662215282165747060635773797678733012138767852802609100621394141473040768038376723889499 | [
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true,
true
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PO_1007480608798262213842698 | 10074806087982622138426986183011589523412250022908591294858734208455250850363440261826355492369308511552433115514912843576704455450392680823622221173378623 | 2025-04-16T16:01:25 | DS_dbgckv1il6v7_0 | 1 | VASP | DFT-HSE06 | null | null | null | null | 5.0355 | direct | null | null | null | null | null | null | CO_1037595478460430151021662 | 1037595478460430151021662412720159315018665568861956489797348680214174132277363566504755481476670747714345991614400133614470050295245270986925117929498846 | 9354205040824701284958138887914803991874152196840533197561979794823090054535676916058629980424048270905714955009471320133827275941139059823337998498012891 | [
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[... | [
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true,
true
] | C12H20O4Pb | C12H20O4Pb | A20B12C4D | [
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PO_4460939735674531087964130 | 4460939735674531087964130998110733305091214083120054292972184682653406742637050521728697864279154087825348006598460099999808844062603250608431622112440001 | 2025-04-16T15:41:55 | DS_dbgckv1il6v7_0 | 1 | VASP | DFT-rPW86 | null | null | null | null | 1.0405 | direct | null | null | -161.8834 | null | null | null | CO_6262444569530292681831992 | 6262444569530292681831992101788393055615391129341525547369061389597088103421372536782447984810776019975725765966038680320448825337631069850815273250706935 | 3199540570921945424767475369171149286855265444434905631962874413986153485533349995729003336558730425710373692502162293073569551901120751765733088565706959 | [
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PO_4442622082891675605744555 | 4442622082891675605744555866516250406129162865574225785047883922910838914128498870215009435832477610123238750758273510284236640039959527540728326005028738 | 2025-04-16T21:23:51 | DS_dbgckv1il6v7_0 | 1 | VASP | DFT-rPW86 | null | null | null | null | 2.1458 | direct | null | null | -126.6374 | null | null | null | CO_1101800867079811640856578 | 11018008670798116408565782301796325246579843030217349000020418814932871907260419483533443403349230033308731671167158805326142096397668945927374933277553344 | 4314465662373158457446627711617213214527320338928436352039259122752832952319443906753772894622889451769680495398767814149962024034318197987570874009441725 | [
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PO_1012787582842247989609858 | 10127875828422479896098587217778846216610049030312452854826032610528579262448904942407976822444669452096986748290828228918657010208140259536672285351659513 | 2025-04-16T17:52:48 | DS_dbgckv1il6v7_0 | 1 | VASP | DFT-rPW86 | null | null | null | null | 4.0005 | direct | null | null | -129.5966 | null | null | null | CO_9018287459071966799666436 | 9018287459071966799666436273254409258245682593018935434897730688730154495511568873965893308246211330094914254449574920340769414452672475688685726600285507 | 7797685242224229105775928972100156389075007254965932497132399950450262651028517132136921855659898335829878531949004692066108791742820111026763496743829994 | [
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true,
true
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PO_1050545879692551724200072 | 10505458796925517242000720429994397854014141447372276298606534524668462128636863336438914884212191835369603935111538674998568798410035973381546184119847722 | 2025-04-16T20:13:01 | DS_dbgckv1il6v7_0 | 1 | VASP | DFT-rPW86 | null | null | null | null | 2.6081 | direct | null | null | -548.0797 | null | null | null | CO_9925588044633380820623622 | 9925588044633380820623622985457264298749495054042487212350350325233323642254109801368377668734923192681923987550408744174992734688728397960357069381763869 | 8937244493952348281977296855945366289053409185960297382233311035728408972866519158474622390902740535233948023259702460286401930638958806270940418756201406 | [
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[... | [
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true,
true
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[
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true
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[... | [
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true
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PO_4480663174833508704358161 | 448066317483350870435816156366114233211467180921457644947448084185494381553102615849122849328680521347765316922189989527338774336780845782396826431012893 | 2025-04-16T21:52:07 | DS_dbgckv1il6v7_0 | 1 | VASP | DFT-HSE06 | null | null | null | null | 5.4457 | direct | null | null | null | null | null | null | CO_1304440662732139780711670 | 13044406627321397807116706121884015882484848663778987769067631259670168459181745213530298571166664363667409274660417552972529009904904720053259725394021175 | 5800971645001607133557687653603620850070532621896182727617516997080195500516216186133011192092048321374781334587053563662700494627481374291155834674274667 | [
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[
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[
... | [
true,
true,
true
] | C6H10O4Ti | C6H10O4Ti | A10B6C4D | [
"C",
"H",
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PO_1051840002129212290559065 | 105184000212921229055906514864830374480638454500467308061212876947814135485587509639777680590208968564357844461196183625411026685348550351838273297824109 | 2025-04-16T20:34:36 | DS_dbgckv1il6v7_0 | 1 | VASP | DFT-rPW86 | null | null | null | null | 2.9715 | direct | null | null | -310.60016 | null | null | null | CO_6054286944408631674845607 | 6054286944408631674845607113740343392945479306941288689544271930906224981275059511591172125658552675929390134210257242916591550964605227909597334428265042 | 1647380029307948213952565699695182138063612965216786657152140689581186987110330431231526833215681145657344005632846654199323900384588145538481271817764289 | [
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[
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true,
true,
true
] | C20H20O12 | C5H5O3 | A5B5C3 | [
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PO_4504794209698217162189207 | 4504794209698217162189207216142992346459503086355002020957526828063856232174927992282507955940169053189943196422993322263085866123719401389030351450608541 | 2025-04-16T21:12:08 | DS_dbgckv1il6v7_0 | 1 | VASP | DFT-HSE06 | null | null | null | null | 2.4669 | direct | null | null | null | null | null | null | CO_9577518330256516997897032 | 9577518330256516997897032000785070489403876275726784794863916256197690281910963594094910782602399090211120608211782966695815236538717742856451559163076760 | 9236858809660463581186935961621557737747272961704868576763475944872258527570759597614098149083731294212467219121088390049415915387890607904078727381313829 | [
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[
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true,
true,
true
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16,
8
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PO_4528713019165222310560048 | 4528713019165222310560048242637130581178100448390746165792331389205684178897518185132183663431870152364559748285127078291965355736176558255002126213185881 | 2025-04-16T18:21:24 | DS_dbgckv1il6v7_0 | 1 | VASP | DFT-rPW86 | null | null | null | null | 3.5417 | direct | null | null | -97.07544 | null | null | null | CO_4273718128417167602492213 | 4273718128417167602492213919401634820070149420475300902430227385637105747645471520984682860635521929193978028995143692670367014486104576011098209170700952 | 9164726717326702750316575312304855137988526144342545235151996863111541648364181034120254640403373995632543874862274136065112560524747390085267505270038106 | [
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true,
true
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PO_1053601205150602826661781 | 10536012051506028266617819914487124738642219074501807866211323295263568438347297911346792042579106829151119171977639917531715899143312447972810186448668126 | 2025-04-16T21:30:02 | DS_dbgckv1il6v7_0 | 1 | VASP | DFT-HSE06 | null | null | null | null | 6.0307 | direct | null | null | null | null | null | null | CO_7480109835895114211744162 | 7480109835895114211744162843781432023564368066367235312974515168912117299695819972365472655416313754734980349527313057262003101978618149291437651890110346 | 10378308913480299146297888160992476141702511997944386736065803801470814977592941279921090632916007689288299797428351372070394958993208398842790861749739337 | [
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[
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true,
true,
true
] | C3H2O4Zn | C3H2O4Zn | A4B3C2D | [
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0.2,
0.4,
0.1
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30,
1,
1,
6,
6,
6,
8,
8,
8,
8
] | 10 | 4 | 0 | [
0,
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0
] | [
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] | null | 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"} | {"input": {"encut": {"value": 400, "units": "eV"}}, "keys": {"band-gap": "hse_gap"}, "hash": "277095216520093715285302681393726246185844949062599867988007745559810055800625832535207943828349659713538412450447177819717712006145253557824483225753076", "id": "MD_2770952165200937152853026"} |
PO_1053111666247286175158393 | 10531116662472861751583936978946500563513776187680999679331853581117328038637208317394035508653772284259638255907124806870163328820617745460333966842766719 | 2025-04-16T17:57:37 | DS_dbgckv1il6v7_0 | 1 | VASP | DFT-HSE06 | null | null | null | null | 3.5265 | direct | null | null | null | null | null | null | CO_1464751425503684053011301 | 1464751425503684053011301661615600443411296916445836047425905585828590165677738014180571107593361261718028504175323938989338837989349650141839439613274799 | 7318690516852708166922259480136097814264981525290460062024799529353423991677205757136888106848169674340563375751772242959185590421954971807768143472465900 | [
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[
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true,
true
] | C16H14N2S2 | C8H7NS | A8B7CD | [
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16,
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7
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] | null | data/MD/3026/MD_2770952165200937152853026.json | data/MD/8764/MD_1175196288948944799158764.json | null | {"diel_elec": 3.67128, "diel_ion": 0.445827, "diel_tot": 4.11711, "jarvis_id": "0108", "jarvis_method": "minima-hopping", "label": "CH2-C6H4-NH-CS", "src": "Mannodi-Kanakkithodi_etal:SciRep.inpress(2016)", "vol": 323.002, "hash": "11751962889489447991587644754112018516819854860116377509360744225642379991165800571104090908490252190532719114674266484968567998437736348947175732941145125", "id": "MD_1175196288948944799158764"} | {"input": {"encut": {"value": 400, "units": "eV"}}, "keys": {"band-gap": "hse_gap"}, "hash": "277095216520093715285302681393726246185844949062599867988007745559810055800625832535207943828349659713538412450447177819717712006145253557824483225753076", "id": "MD_2770952165200937152853026"} |
PO_1052850025798373562685632 | 10528500257983735626856322585517820386485668865495291368885285680680938392123416580477496260324642757636513647337074963631233219290995812181959074408052070 | 2025-04-16T19:02:23 | DS_dbgckv1il6v7_0 | 1 | VASP | DFT-rPW86 | null | null | null | null | 3.5793 | direct | null | null | -363.96096 | null | null | null | CO_6628283332019521818897871 | 6628283332019521818897871722020448626955545961579446537274176911663332346677453307126584957027862009552626557353708174768748858815648388291450462227594039 | 10528176977930129379210357206652996811424359256936664931948062397250061218863500927583924698575913200222592819200188434316329552062443190895949600554191073 | [
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[
3... | [
true,
true,
true
] | C16H48O8Sn4 | C4H12O2Sn | A12B4C2D | [
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6,... | 76 | 4 | 0 | [
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0.3,
0.1,
0.2,
0.4
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48,
1,
1,
6,
6,
6,
8,
8,
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0,
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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 | 11122866132479182924970430013041534123653847556381432084864882397656692341136261906558421798946668196536955499070278887378432246399230356582791644704318550 | [
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true,
true,
true
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PO_4575477491702731087884723 | 4575477491702731087884723370425629086024553288864020334933606684727278488426772914804509084105489606717092260403653177083627222198526958426094958348386550 | 2025-04-16T18:56:45 | DS_dbgckv1il6v7_0 | 1 | VASP | DFT-HSE06 | null | null | null | null | 2.4399 | direct | null | null | null | null | null | null | CO_1172516713898093283905473 | 11725167138980932839054736646113175077301138260345954235030647638862636083538973487137391435381614664721266350419099790768231499425978992393946098918410059 | 8715861045838501671297715678988562519221773447076227831776560226753686312214171457812942003399692541078203811954387867348628062887598739935291002019479855 | [
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[
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] | C5H6O4Zr | C5H6O4Zr | A6B5C4D | [
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8
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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
] | C12H24F4Sn2 | C6F2H12Sn | A12B6C2D | [
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6,
6,
6,
6,
6,
6,
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9,
9,
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9
] | 42 | 4 | 0 | [
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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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[
... | [
true,
true,
true
] | C8H12CdO4 | C8CdH12O4 | A12B8C4D | [
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0.32,
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6,
6,
6,
6,
6,
6,
6,
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8,
8,
8,
8
] | 25 | 4 | 0 | [
0,
0,
0
] | [
"pgnome__gga_gap__0689__Cd-based_polymer__500"
] | null | data/MD/3026/MD_2770952165200937152853026.json | data/MD/4778/MD_4057330638468199908054778.json | null | {"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"} | {"input": {"encut": {"value": 400, "units": "eV"}}, "keys": {"band-gap": "hse_gap"}, "hash": "277095216520093715285302681393726246185844949062599867988007745559810055800625832535207943828349659713538412450447177819717712006145253557824483225753076", "id": "MD_2770952165200937152853026"} |
PO_1017054848946288049646625 | 1017054848946288049646625639491245817955163745906328359460030679885082817441948038587448701619783966371420117193959899164311669735613903078516534594025385 | 2025-04-16T17:35:49 | DS_dbgckv1il6v7_0 | 1 | VASP | DFT-rPW86 | null | null | null | null | 3.9606 | direct | null | null | -89.90528 | null | null | null | CO_8416292730065328367804259 | 8416292730065328367804259068734934533692908475187581977206860649194249423788347764743232181023879853595291365903463285018061482697391641218055432838052916 | 10900069213988012392451065893663151081360225474122056880947935221106701945507340937055060141120891884874659945269068844732695777674256272582754986044881223 | [
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[
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true,
true,
true
] | C5H6CdO4 | C5CdH6O4 | A6B5C4D | [
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1,
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6,
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8,
8,
8,
8
] | 16 | 4 | 0 | [
0,
0,
0
] | [
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] | null | data/MD/2055/MD_1009886415976803199852055.json | data/MD/1465/MD_6357825319928133580251465.json | null | {"diel_elec": 3.0655, "diel_ion": 3.03268, "diel_tot": 6.09818, "jarvis_id": "0654", "jarvis_method": "minima-hopping", "label": "Cd-based_polymer", "src": "Huan_etal:SciDat(submitted)", "vol": 137.506, "hash": "635782531992813358025146584475204506977903749167589706310938941507178386595295106459276414169996293272067176583516234583730961845340856752108081508105506", "id": "MD_6357825319928133580251465"} | {"input": {"encut": {"value": 400, "units": "eV"}}, "keys": {"atomization-energy": "atom_en", "band-gap": "gga_gap"}, "hash": "10098864159768031998520559582163031177891666382823376771386513730096935567609021162060287443748733227878868566285144315248252084778811267493510124558866543", "id": "MD_1009886415976803199852055"} |
PO_1055413904889774433825574 | 10554139048897744338255741001302065610469704942688149157803411841283584127338271829966135457081465052821089927679789768935825706663771424126313759825771248 | 2025-04-17T18:37:27 | DS_dbgckv1il6v7_0 | 1 | VASP | DFT-HSE06 | null | null | null | null | 4.8019 | direct | null | null | null | null | null | null | CO_6361144046827464852021034 | 636114404682746485202103404822915984587296348984848063952758762641963463213587302369683857000095783898303967746469381852398387300936078559460149482018561 | 6299264617105626765709084754112360511991988161140218111201144738344292308810254909924842712056826261377516609781662189288249144926424852778843394531780683 | [
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... | [
true,
true,
true
] | C8H8O | C8H8O | A8B8C | [
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6,
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] | 17 | 3 | 0 | [
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] | [
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] | null | 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"} | {"input": {"encut": {"value": 400, "units": "eV"}}, "keys": {"band-gap": "hse_gap"}, "hash": "277095216520093715285302681393726246185844949062599867988007745559810055800625832535207943828349659713538412450447177819717712006145253557824483225753076", "id": "MD_2770952165200937152853026"} |
PO_4606866602861329306233741 | 4606866602861329306233741705215520196175153453188969992805443756861460135327960693704162681205301573193974834253985485619042959194060371123252504911175364 | 2025-04-17T17:45:49 | DS_dbgckv1il6v7_0 | 1 | VASP | DFT-HSE06 | null | null | null | null | 3.6234 | direct | null | null | null | null | null | null | CO_1597884613474614115984811 | 1597884613474614115984811248494309635082022961539626137712682315908946702063775839184509323596574458796026891022530989581327180956801533517534977033985674 | 9416948182323459127187197582455985222825655814458813327796240251988937556465681752558519935225270609916780261055252913857812226757843511981111680842596932 | [
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[
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[
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[
... | [
true,
true,
true
] | C9H14CdO4 | C9CdH14O4 | A14B9C4D | [
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PO_4615330754019562105492802 | 4615330754019562105492802322819737462009638360013912662450641210936066935778875103765925759016642626163964962984590421824737200845282885195397061999335400 | 2025-04-16T15:43:48 | DS_dbgckv1il6v7_0 | 1 | VASP | DFT-rPW86 | null | null | null | null | 3.8568 | direct | null | null | -105.75305 | null | null | null | CO_1276719237546915458936296 | 12767192375469154589362964266771199937017139237963939940530649706919239677386890303445828322321108162684047730996462734807145840797897092582813940463869574 | 11012115767584194583069347706185745817218970652625500900220140584055881026987660120817028307085404352247265855548042320399633187710282272822791026280078258 | [
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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 | 5872796064633815053212571752451722719920304828305889835021597451932221480880427273051674870421705338288643410636868254721988820296655093126204535749894997 | [
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PO_4603566017582447885668835 | 4603566017582447885668835795625337556757817856646789605713918772321540897152809625396071405506884662621689475303874182159437341293158853091113292026510249 | 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 | 11441859335779162457299833899044740820605635301392912878097648559212405591513009460895450301447541776612970352940099810363129323393607724847732870121286083 | 10999629574272557413951759162183325747414445527317214779314392822804125886491676549220893074394873219929534191353107586907235411975973714600627526131849310 | [
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] | C8H16Cl4Sn2 | C4Cl2H8Sn | A8B4C2D | [
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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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true,
true,
true
] | C9H16O6Sn | C9H16O6Sn | A16B9C6D | [
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] | 32 | 4 | 0 | [
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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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[
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true,
true
] | C8H4O2S | C8H4O2S | A8B4C2D | [
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16,
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8
] | 15 | 4 | 0 | [
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true,
true
] | C18H26 | C9H13 | A13B9 | [
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-0.010743067634068052,
4.788240400726405,
10.037065206132867
]... | [
true,
true,
true
] | C12H6OS3 | C12H6OS3 | A12B6C3D | [
"C",
"H",
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"S"
] | [
0.5454545454545454,
0.2727272727272727,
0.045454545454545456,
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6,
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6,
6,
6,
6,
16,
16,
16,
8
] | 22 | 4 | 0 | [
0,
0,
0
] | [
"pgnome__gga_gap__0037__C4H2S-C4H2S-C4H2S-O__189"
] | null | 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"} |
PO_1057400318544876346289328 | 10574003185448763462893289839277555718533208859823503064640337563885199943707087200260642509547632829268124613953193908715868161918893505879855409897467080 | 2025-04-17T18:16:17 | DS_dbgckv1il6v7_0 | 1 | VASP | DFT-rPW86 | null | null | null | null | 4.185 | direct | null | null | -184.03712 | null | null | null | CO_7409375185420913275537241 | 7409375185420913275537241052195526114394418549969046950034185499042471753577941392868465463422927528255905350580261584898973027378792081254185296987449677 | 3158602883015213755783177889509615291709945988484896186718099171540812417958854957346750080433849041046968693984809702367561302967558660768352660897767043 | [
[
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[
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[
0,
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[
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[
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5.633877394781234
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[
4.6259... | [
true,
true,
true
] | C8H14N2O8 | C4H7NO4 | A7B4C4D | [
"C",
"H",
"N",
"O"
] | [
0.25,
0.4375,
0.0625,
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6,
6,
6,
6,
7,
7,
8,
8,
8,
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8,
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] | 32 | 4 | 0 | [
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"pgnome__gga_gap__1034__COD-5000004__586"
] | null | 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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