JARVIS -- ColabFit
Collection
Datasets from JARVIS in ColabFit format • 33 items • Updated
property_id string | property_hash string | last_modified timestamp[us] | dataset_id string | multiplicity int32 | software string | method string | energy float64 | atomic_forces list | cauchy_stress list | cauchy_stress_volume_normalized bool | electronic_band_gap float64 | electronic_band_gap_type string | formation_energy float64 | adsorption_energy float64 | atomization_energy float64 | max_force_norm float64 | mean_force_norm float64 | energy_above_hull float64 | configuration_id string | configuration_hash string | structure_hash string | cell list | positions list | pbc list | chemical_formula_hill string | chemical_formula_reduced string | chemical_formula_anonymous string | elements list | elements_ratios list | atomic_numbers list | nsites int32 | nelements int32 | nperiodic_dimensions int32 | dimension_types list | names list | labels list | property_metadata_path string | configuration_metadata_path string | hash string | configuration_metadata string | property_metadata string |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
PO_1000800804369921030349459 | 10008008043699210303494595898228261229246559727537460414099755445016962898104965811691846527461003314593869089978836985016884954519472916256557910737343828 | 2025-04-16T20:47:27 | DS_dbgckv1il6v7_0 | 1 | VASP | DFT-rPW86 | null | null | null | null | 4.9568 | direct | null | null | -359.51872 | null | null | null | CO_1338302241999805139974492 | 13383022419998051399744923147154489392483609427322682257009797348287394313233568709188086508010787710894831610643420165871298892290784105437455432272230896 | 8934706960776685174981327268704564784083082510195104880623549589038964034993483167536627181302913575897506021532782473685265504972767415327364188943775665 | [
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... | [
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"pgnome__gga_gap__0874__COD-2102678__971"
] | null | data/MD/2055/MD_1009886415976803199852055.json | data/MD/5077/MD_1613885737358095386185077.json | null | {"diel_elec": 2.56981, "diel_ion": 0.368012, "diel_tot": 2.93782, "jarvis_id": "0874", "jarvis_method": "NA", "label": "COD-2102678", "src": "Grazulis_etal:NucleicAcidsRes.40.D420(2012)", "vol": 489.418, "hash": "1613885737358095386185077891816364456684062072746582155372669196364023457712467277998273100686006235960602077707189104954968528868030194678846183797914228", "id": "MD_1613885737358095386185077"} | {"input": {"encut": {"value": 400, "units": "eV"}}, "keys": {"atomization-energy": "atom_en", "band-gap": "gga_gap"}, "hash": "10098864159768031998520559582163031177891666382823376771386513730096935567609021162060287443748733227878868566285144315248252084778811267493510124558866543", "id": "MD_1009886415976803199852055"} |
PO_1001130859245570212794157 | 1001130859245570212794157552514664956730756842136270148183116976994347449154068811788476852422078481373957404834844513042156438887859722467806408755587209 | 2025-04-17T18:37:27 | DS_dbgckv1il6v7_0 | 1 | VASP | DFT-rPW86 | null | null | null | null | 3.9565 | direct | null | null | -198.40806 | null | null | null | CO_1113509190461507611646639 | 11135091904615076116466398396295187087250984020867384038512342361355871534764697169441718517002561748242701823732452149062102018123664539319273195779381531 | 4511439899179785668042212286820891656333657228127341303043077763912459266423784923570918886292878864155731774737419478503490566569304497662912066247597958 | [
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"pgnome__gga_gap__0567__Zn-based_polymer__927"
] | null | data/MD/2055/MD_1009886415976803199852055.json | data/MD/8374/MD_3298163278230284529568374.json | null | {"diel_elec": 2.89023, "diel_ion": 4.46424, "diel_tot": 7.35447, "jarvis_id": "0567", "jarvis_method": "minima-hopping", "label": "Zn-based_polymer", "src": "Huan_etal:SciDat(submitted)", "vol": 264.52, "hash": "3298163278230284529568374257006072499107148597945637299784889472317840724142149699833332355240016574419816468057536621898042567236444283610683493232539219", "id": "MD_3298163278230284529568374"} | {"input": {"encut": {"value": 400, "units": "eV"}}, "keys": {"atomization-energy": "atom_en", "band-gap": "gga_gap"}, "hash": "10098864159768031998520559582163031177891666382823376771386513730096935567609021162060287443748733227878868566285144315248252084778811267493510124558866543", "id": "MD_1009886415976803199852055"} |
PO_1002374164575777593548483 | 10023741645757775935484831368308215798978935973711918585972788316016843588527532135309662323305288690337970555884133741308146805897331438255820014191415735 | 2025-04-16T21:13:40 | DS_dbgckv1il6v7_0 | 1 | VASP | DFT-HSE06 | null | null | null | null | 4.053 | direct | null | null | null | null | null | null | CO_1126099450993985612244925 | 11260994509939856122449256010473555461585964999661694445564146854069086456056951098379993444409405581902321136024045633303436222780364894051551246439315749 | 9920477801808101313761153364718470706271596295155315266103459178101702060083368065945893787019081207670055400342168236306927617606967299000366999630693580 | [
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"pgnome__gga_gap__1024__COD-4110684__361"
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PO_1000085714535982958622592 | 10000857145359829586225925010646824033451084229617265009789056324296601116948331176714527006762008920986877702730405907765000877057453862942400797742304013 | 2025-04-16T16:51:12 | DS_dbgckv1il6v7_0 | 1 | VASP | DFT-rPW86 | null | null | null | null | 4.8476 | direct | null | null | -254.10748 | null | null | null | CO_2567433406685533641259897 | 2567433406685533641259897175846782215706760544361604081963369893486486438930776960934195303613336093618548582328989695704192898071384334086426805224597703 | 10489537775798401937565984522610767779141276292620219327829455846504944935546052454300014896902394227896956047533340703407397519168149526137487991507682360 | [
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] | C14H20Ca2O8 | C7CaH10O4 | A10B7C4D | [
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] | null | data/MD/2055/MD_1009886415976803199852055.json | data/MD/5281/MD_6620700746619723945315281.json | null | {"diel_elec": 2.80172, "diel_ion": 1.62708, "diel_tot": 4.4288, "jarvis_id": "0457", "jarvis_method": "minima-hopping", "label": "Ca-based_polymer", "src": "Huan_etal:SciDat(submitted)", "vol": 350.747, "hash": "6620700746619723945315281714333683926002571611415876356460528412847960321853845524954838493613731757346136999064814532052950976306653332297614290194273706", "id": "MD_6620700746619723945315281"} | {"input": {"encut": {"value": 400, "units": "eV"}}, "keys": {"atomization-energy": "atom_en", "band-gap": "gga_gap"}, "hash": "10098864159768031998520559582163031177891666382823376771386513730096935567609021162060287443748733227878868566285144315248252084778811267493510124558866543", "id": "MD_1009886415976803199852055"} |
PO_1000546652080743244160829 | 1000546652080743244160829676771559645786688905868330406684794483632431187581236130876417084849876807832206681571801118029470562569802576620703444359797150 | 2025-04-16T21:57:13 | DS_dbgckv1il6v7_0 | 1 | VASP | DFT-rPW86 | null | null | null | null | 2.36 | direct | null | null | -447.0016 | null | null | null | CO_4398001646958240497019548 | 4398001646958240497019548936989550690721725749048458185424003471599777815216244223272619599814430592901572100820753701534656065334116569519130943480690124 | 8073630490729551049041671870882321340899826084913757519265290635116885967472868398170592387429131253781781864618682296085773881948323907172053796327417823 | [
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PO_1000644877426628229593311 | 10006448774266282295933110882111693597921859914285919846428156009563934988278725752262202552594000170088312705541416851050509687725174359579924417006389336 | 2025-04-16T21:13:01 | DS_dbgckv1il6v7_0 | 1 | VASP | DFT-rPW86 | null | null | null | null | 3.7375 | direct | null | null | -89.60608 | null | null | null | CO_2320266037801981765118030 | 232026603780198176511803093477229509260442023123684389116682484863352289094621032298581394105508772305143916705189418305883611333338780773520049421191668 | 10088918783052930158207473947542978189954721171071615222974264139293250132787535566497676376412839236830144473116207284763338819580686057127852370102035648 | [
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] | null | data/MD/2055/MD_1009886415976803199852055.json | data/MD/5634/MD_6890924756718901767005634.json | null | {"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"} | {"input": {"encut": {"value": 400, "units": "eV"}}, "keys": {"atomization-energy": "atom_en", "band-gap": "gga_gap"}, "hash": "10098864159768031998520559582163031177891666382823376771386513730096935567609021162060287443748733227878868566285144315248252084778811267493510124558866543", "id": "MD_1009886415976803199852055"} |
PO_4914854253278016855748394 | 491485425327801685574839414944268974539838459759439744787567052202752614054374797695257482780511109372968821072965201187866092231539622148758981689742909 | 2025-04-16T20:28:34 | DS_dbgckv1il6v7_0 | 1 | VASP | DFT-HSE06 | null | null | null | null | 7.1042 | direct | null | null | null | null | null | null | CO_4264879484871203888774266 | 4264879484871203888774266290910848917165727002771671220818489682590378618809109779093077154981056718059398569259202839100501076228790297705920595324890651 | 11256974106574019848747339616567793842676554805901085169514957187397112019999836105629654174595211295724159556850103492014504313810366429539350413326354700 | [
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[
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[
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5.47752025
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[
1.8850114181491673,
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[... | [
true,
true,
true
] | C4H4O6 | C2H2O3 | A3B2C2 | [
"C",
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] | [
0.2857142857142857,
0.2857142857142857,
0.42857142857142855
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1,
1,
1,
1,
6,
6,
6,
6,
8,
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8,
8,
8,
8
] | 14 | 3 | 0 | [
0,
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] | [
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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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4.244329995975366,
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[
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12.22063805
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4.159212275026356,
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3.6831287828699018,
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[
1.1579947727431021,
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10.70843667337405
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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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1,
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6,
6,
6,
6,
6,
6,
6,
6,
8,
8,
8,
8
] | 25 | 4 | 0 | [
0,
0,
0
] | [
"pgnome__gga_gap__0530__Zn-based_polymer__1019"
] | 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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0,
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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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2.722052355153423,
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[
3.1145422610294253,
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[
2.7074559452818563,
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[
2.077256071023682,
0.604213077303692,
4.438682831004785
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[
... | [
true,
true,
true
] | C6H8O2S2 | C3H4OS | A4B3CD | [
"C",
"H",
"O",
"S"
] | [
0.3333333333333333,
0.4444444444444444,
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1,
1,
1,
1,
6,
6,
6,
6,
6,
6,
16,
16,
8,
8
] | 18 | 4 | 0 | [
0,
0,
0
] | [
"pgnome__gga_gap__0131__CH2-CH2-CS-O__720"
] | 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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0,
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[
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[
0,
0,
9.59802814
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] | [
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1.1844769678419715,
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[
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[
2.0338964766111394,
6.042653827287142,
0.668585120101862
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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,
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6,
6,
6,
6,
6,
6,
6,
6,
6,
16,
16,
7,
7,
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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[
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] | [
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[
0.8399386270195831,
2.1041428909186966,
5.39997378062457
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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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1,
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6,
6,
6,
6,
7,
7,
8,
8,
8,
8,
8,
8,
8,
8
] | 48 | 5 | 0 | [
0,
0,
0
] | [
"pgnome__gga_gap__0385__aromatic_polyesters__403"
] | 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 | [
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0.3,
0.5333333333333333,
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6,
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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[
2.9341931416140112,
2.272599228411008,
4.80039275799897
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[
... | [
true,
true,
true
] | C5H6CdO4 | C5CdH6O4 | A6B5C4D | [
"C",
"Cd",
"H",
"O"
] | [
0.3125,
0.0625,
0.375,
0.25
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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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[
3.9410797574630947,
2.6963278846026784,
2.3889890344795712
],
[
... | [
true,
true,
true
] | C26H32N4O10 | C13H16N2O5 | A16B13C5D2 | [
"C",
"H",
"N",
"O"
] | [
0.3611111111111111,
0.4444444444444444,
0.05555555555555555,
0.1388888888888889
] | [
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
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1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
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1,
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1,
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6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
7,
7,
7,
7,
8,
8... | 72 | 4 | 0 | [
0,
0,
0
] | [
"pgnome__gga_gap__0335__polyurethane__624"
] | null | data/MD/3026/MD_2770952165200937152853026.json | data/MD/5684/MD_1230405915202093758055684.json | null | {"diel_elec": 2.9891, "diel_ion": 0.891741, "diel_tot": 3.88084, "jarvis_id": "0335", "jarvis_method": "USPEX", "label": "polyurethane", "src": "Lorenzini_etal:Polymer.54.3529(2013)", "vol": 565.754, "hash": "12304059152020937580556843186238862761708942170131797838000983651823379350844168218894619459934050593054133528778626540802870297629558212247614213284108421", "id": "MD_1230405915202093758055684"} | {"input": {"encut": {"value": 400, "units": "eV"}}, "keys": {"band-gap": "hse_gap"}, "hash": "277095216520093715285302681393726246185844949062599867988007745559810055800625832535207943828349659713538412450447177819717712006145253557824483225753076", "id": "MD_2770952165200937152853026"} |
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 | [
[
3.7769066679401226,
0,
0.04562477722920695
],
[
1.0961093097105465,
3.87568123798963,
0.796480704479808
],
[
0,
0,
10.30118865
]
] | [
[
3.2871727280152747,
0.32777023797802096,
2.45254866889738
],
[
2.5315618709794223,
2.4079103693068635,
6.009791576473587
],
[
0.8347494704966589,
2.875937635606491,
5.941866046256901
],
[
1.8618853993986417,
0.0809513540178894,
6.685002775779429
],
[... | [
true,
true,
true
] | C6H8O4Zn | C6H8O4Zn | A8B6C4D | [
"C",
"H",
"O",
"Zn"
] | [
0.3157894736842105,
0.42105263157894735,
0.21052631578947367,
0.05263157894736842
] | [
30,
1,
1,
1,
1,
1,
1,
1,
1,
6,
6,
6,
6,
6,
6,
8,
8,
8,
8
] | 19 | 4 | 0 | [
0,
0,
0
] | [
"pgnome__gga_gap__0514__Zn-based_polymer__309"
] | null | data/MD/2055/MD_1009886415976803199852055.json | data/MD/6324/MD_9260237159617308302376324.json | null | {"diel_elec": 2.95892, "diel_ion": 3.94204, "diel_tot": 6.90096, "jarvis_id": "0514", "jarvis_method": "minima-hopping", "label": "Zn-based_polymer", "src": "Huan_etal:SciDat(submitted)", "vol": 150.79, "hash": "9260237159617308302376324010155559078926084636752818892496960908097300836265770413734357625035624911513417169754523469031352419058672359634244519252430712", "id": "MD_9260237159617308302376324"} | {"input": {"encut": {"value": 400, "units": "eV"}}, "keys": {"atomization-energy": "atom_en", "band-gap": "gga_gap"}, "hash": "10098864159768031998520559582163031177891666382823376771386513730096935567609021162060287443748733227878868566285144315248252084778811267493510124558866543", "id": "MD_1009886415976803199852055"} |
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 | [
[
5.433799805454859,
0,
-0.49412423880597306
],
[
-2.1745483851530047,
5.845988283812406,
-2.0588568470976827
],
[
0,
0,
7.46862099
]
] | [
[
2.6223470032333105,
5.796841060310395,
4.190599996268893
],
[
2.6678100802396365,
5.780805514447898,
0.45742651612683194
],
[
1.7293156098282827,
0.2896102595800666,
2.699557256754204
],
[
1.7047107115605955,
0.28714325252429773,
6.449993142448031
],
... | [
true,
true,
true
] | C10H8O4S2 | C5H4O2S | A5B4C2D | [
"C",
"H",
"O",
"S"
] | [
0.4166666666666667,
0.3333333333333333,
0.16666666666666666,
0.08333333333333333
] | [
1,
1,
1,
1,
1,
1,
1,
1,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
16,
16,
8,
8,
8,
8
] | 24 | 4 | 0 | [
0,
0,
0
] | [
"pgnome__gga_gap__0203__CH2-O-C4H2S-O__300"
] | null | data/MD/2055/MD_1009886415976803199852055.json | data/MD/2214/MD_4686123911697967899842214.json | null | {"diel_elec": 3.18516, "diel_ion": 0.631921, "diel_tot": 3.81708, "jarvis_id": "0203", "jarvis_method": "minima-hopping", "label": "CH2-O-C4H2S-O", "src": "Mannodi-Kanakkithodi_etal:SciRep.inpress(2016)", "vol": 237.248, "hash": "4686123911697967899842214359462367758233840904247259813486932230281511135973345837934151423286433840537461991381707968766580691166568717856993589468678379", "id": "MD_4686123911697967899842214"} | {"input": {"encut": {"value": 400, "units": "eV"}}, "keys": {"atomization-energy": "atom_en", "band-gap": "gga_gap"}, "hash": "10098864159768031998520559582163031177891666382823376771386513730096935567609021162060287443748733227878868566285144315248252084778811267493510124558866543", "id": "MD_1009886415976803199852055"} |
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 | [
[
5.367634796685774,
0,
0.18686718447111433
],
[
0.8794125871753268,
5.880484581467917,
1.0855978428194053
],
[
0,
0,
6.46780327
]
] | [
[
3.9373699036361924,
2.2078926214425256,
3.2802556219773877
],
[
1.7343795570248308,
5.164676715304154,
6.951286626601136
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[
1.0217985413281572,
0.663971394578124,
2.477454464767815
],
[
4.152267164539199,
3.598286156853963,
6.361125493269056
],
[
... | [
true,
true,
true
] | C8H8O2S2 | C4H4OS | A4B4CD | [
"C",
"H",
"O",
"S"
] | [
0.4,
0.4,
0.1,
0.1
] | [
1,
1,
1,
1,
1,
1,
1,
1,
6,
6,
6,
6,
6,
6,
6,
6,
16,
16,
8,
8
] | 20 | 4 | 0 | [
0,
0,
0
] | [
"pgnome__gga_gap__0149__CH2-CO-CH2-CS__701"
] | null | data/MD/3026/MD_2770952165200937152853026.json | data/MD/3644/MD_3610928038795373966503644.json | null | {"diel_elec": 3.30063, "diel_ion": 0.646063, "diel_tot": 3.94669, "jarvis_id": "0149", "jarvis_method": "minima-hopping", "label": "CH2-CO-CH2-CS", "src": "Mannodi-Kanakkithodi_etal:SciRep.inpress(2016)", "vol": 204.152, "hash": "3610928038795373966503644841015135600269379419874567000723280996279176661083286029501278484483022754696651761686399462532070227248207582416158960304953273", "id": "MD_3610928038795373966503644"} | {"input": {"encut": {"value": 400, "units": "eV"}}, "keys": {"band-gap": "hse_gap"}, "hash": "277095216520093715285302681393726246185844949062599867988007745559810055800625832535207943828349659713538412450447177819717712006145253557824483225753076", "id": "MD_2770952165200937152853026"} |
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 | [
[
3.7891281595291026,
0,
-0.06045661112220746
],
[
-1.570234029941763,
7.84660279190656,
-2.113315320731434
],
[
0,
0,
9.89471332
]
] | [
[
0.17203467902690103,
4.393642460505744,
1.4468372631527184
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[
2.852025936443754,
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7.420705787382087
],
[
0.8354720477000827,
5.989798400435375,
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],
[
-0.27350792992359646,
2.066567623907223,
5.492855483821804
],... | [
true,
true,
true
] | C12H4O4S4 | C3HOS | A3BCD | [
"C",
"H",
"O",
"S"
] | [
0.5,
0.16666666666666666,
0.16666666666666666,
0.16666666666666666
] | [
1,
1,
1,
1,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
16,
16,
16,
16,
8,
8,
8,
8
] | 24 | 4 | 0 | [
0,
0,
0
] | [
"pgnome__gga_gap__0220__CO-C4H2S-CS-O__99"
] | 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 | [
[
6.7254024146538764,
0,
0.3178589499390464
],
[
2.147681232567221,
6.114417835818434,
2.60643794067053
],
[
0,
0,
8.91242035
]
] | [
[
4.431741199265037,
0.8182436236248944,
5.333019442270251
],
[
4.44134244795606,
5.296174212193539,
6.503697798339326
],
[
4.339239203741476,
1.9085360400188585,
3.0168047896875256
],
[
4.533844443479621,
4.205881795799575,
8.81991245092205
],
[
3... | [
true,
true,
true
] | C20H20O4 | C5H5O | A5B5C | [
"C",
"H",
"O"
] | [
0.45454545454545453,
0.45454545454545453,
0.09090909090909091
] | [
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
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1,
1,
1,
1,
1,
1,
1,
1,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
8,
8,
8,
8
] | 44 | 3 | 0 | [
0,
0,
0
] | [
"pgnome__gga_gap__0882__COD-2202631__996"
] | null | data/MD/3026/MD_2770952165200937152853026.json | data/MD/3266/MD_1042370045793776070823266.json | null | {"diel_elec": 3.01554, "diel_ion": 0.387427, "diel_tot": 3.40297, "jarvis_id": "0882", "jarvis_method": "NA", "label": "COD-2202631", "src": "Grazulis_etal:NucleicAcidsRes.40.D420(2012)", "vol": 366.496, "hash": "10423700457937760708232661888674681393647876734454930456856353352743556847332451001180597611836160663204620721290405085039458383101183710233956987089071817", "id": "MD_1042370045793776070823266"} | {"input": {"encut": {"value": 400, "units": "eV"}}, "keys": {"band-gap": "hse_gap"}, "hash": "277095216520093715285302681393726246185844949062599867988007745559810055800625832535207943828349659713538412450447177819717712006145253557824483225753076", "id": "MD_2770952165200937152853026"} |
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 | [
[
3.8717887633402737,
0,
-0.19961419882266432
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[
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4.839963197677461,
-0.7525472196910601
],
[
0,
0,
15.44257142
]
] | [
[
1.984939952370388,
2.6954142244921595,
5.92011077931063
],
[
0.383395595282433,
2.8546054540269687,
5.234436663028013
],
[
0.46910683128765546,
0.7563797686066382,
10.227381405063925
],
[
2.6615932736299985,
0.8044551230491684,
9.529225175552398
],
[... | [
true,
true,
true
] | C12H20O4Pb | C12H20O4Pb | A20B12C4D | [
"C",
"H",
"O",
"Pb"
] | [
0.32432432432432434,
0.5405405405405406,
0.10810810810810811,
0.02702702702702703
] | [
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
82,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
8,
8,
8,
8
] | 37 | 4 | 0 | [
0,
0,
0
] | [
"pgnome__gga_gap__0804__Pb-based_polymer__995"
] | null | data/MD/3026/MD_2770952165200937152853026.json | data/MD/5607/MD_9120257970220507184975607.json | null | {"diel_elec": 3.04187, "diel_ion": 12.7264, "diel_tot": 15.7683, "jarvis_id": "0804", "jarvis_method": "minima-hopping", "label": "Pb-based_polymer", "src": "Huan_etal:SciDat(submitted)", "vol": 289.383, "hash": "9120257970220507184975607015750092952824863211872047263118081979453497311609780047590923923903443122272575117081925548388077966785654871760771777027270336", "id": "MD_9120257970220507184975607"} | {"input": {"encut": {"value": 400, "units": "eV"}}, "keys": {"band-gap": "hse_gap"}, "hash": "277095216520093715285302681393726246185844949062599867988007745559810055800625832535207943828349659713538412450447177819717712006145253557824483225753076", "id": "MD_2770952165200937152853026"} |
End of preview. Expand in Data Studio
Cite this dataset
Huan, T. D., Mannodi-Kanakkithodi, A., Kim, C., Sharma, V., Pilania, G., and Ramprasad, R. JARVIS-Polymer-Genome. ColabFit, 2023. https://doi.org/10.60732/37f5fcea
Cite this dataset
Huan, T. D., Mannodi-Kanakkithodi, A., Kim, C., Sharma, V., Pilania, G., and Ramprasad, R. JARVIS-Polymer-Genome. ColabFit, 2023. https://doi.org/10.60732/37f5fceaThis dataset has been curated and formatted for the ColabFit Exchange
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Dataset Name
JARVIS-Polymer-Genome
Description
The JARVIS-Polymer-Genome dataset is part of the joint automated repository for various integrated simulations (JARVIS) database. This dataset contains configurations from the Polymer Genome dataset, as created for the linked publication (Huan, T., Mannodi-Kanakkithodi, A., Kim, C. et al.). Structures were curated from existing sources and the original authors' works, removing redundant, identical structures before calculations, and removing redundant datapoints after calculations were performed. Band gap energies were calculated using two different DFT functionals: rPW86 and HSE06; atomization energy was calculated using rPW86. JARVIS is a set of tools and collected datasets built to meet current materials design challenges.
Dataset authors
Tran Doan Huan, Arun Mannodi-Kanakkithodi, Chiho Kim, Vinit Sharma, Ghanshyam Pilania, Rampi Ramprasad
Publication
https://doi.org/10.1038/sdata.2016.12
Original data link
https://ndownloader.figshare.com/files/26809907
License
CC-BY-4.0
Number of unique molecular configurations
1073
Number of atoms
34441
Elements included
Al, C, Ca, Cd, Cl, F, H, Hf, Mg, N, O, Pb, S, Sn, Ti, Zn, Zr
Properties included
atomization energy, electronic band gap
Usage
ds.parquet: Aggregated dataset information.co/directory: Configuration rows each include a structure, calculated properties, and metadata.cs/directory : Configuration sets are subsets of configurations grouped by some common characteristic. Ifcs/does not exist, no configurations sets have been defined for this dataset.cs_co_map/directory : The mapping of configurations to configuration sets (if defined).
ColabFit Exchange documentation includes descriptions of content and example code for parsing parquet files:
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Number of rows:
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