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
|
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|
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[
true,
true,
true
] |
C20H40O8
|
C5H10O2
|
A10B5C2
|
[
"C",
"H",
"O"
] |
[
0.29411764705882354,
0.5882352941176471,
0.11764705882352941
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] | 68
| 3
| 0
|
[
0,
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0
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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
|
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|
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|
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[
true,
true,
true
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C12H20O4Zn
|
C12H20O4Zn
|
A20B12C4D
|
[
"C",
"H",
"O",
"Zn"
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[
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| 4
| 0
|
[
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[
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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
|
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| 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
|
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|
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|
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DS_dbgckv1il6v7_0
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DS_dbgckv1il6v7_0
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data/MD/6807/MD_1496841671759184856896807.json
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PO_1000644877426628229593311
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| 2025-04-16T21:13:01
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DS_dbgckv1il6v7_0
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VASP
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DFT-rPW86
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direct
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CO_2320266037801981765118030
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C5H6CdO4
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C5CdH6O4
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A6B5C4D
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data/MD/2055/MD_1009886415976803199852055.json
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data/MD/5634/MD_6890924756718901767005634.json
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PO_4914854253278016855748394
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| 2025-04-16T20:28:34
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DS_dbgckv1il6v7_0
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VASP
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DFT-HSE06
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direct
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CO_4264879484871203888774266
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C4H4O6
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C2H2O3
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A3B2C2
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data/MD/3026/MD_2770952165200937152853026.json
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data/MD/7993/MD_1836138290870198482607993.json
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PO_4916863097387816356265161
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| 2025-04-16T18:09:08
|
DS_dbgckv1il6v7_0
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VASP
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DFT-rPW86
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direct
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CO_1113559775410015723732606
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C8H12O4Zn
|
C8H12O4Zn
|
A12B8C4D
|
[
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[
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data/MD/2055/MD_1009886415976803199852055.json
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data/MD/4698/MD_2659591311208427476904698.json
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PO_4904228515977646235670073
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| 2025-04-16T16:25:12
|
DS_dbgckv1il6v7_0
| 1
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VASP
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DFT-rPW86
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direct
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CO_6635432300543014264787077
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C6H8O2S2
|
C3H4OS
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A4B3CD
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data/MD/2055/MD_1009886415976803199852055.json
|
data/MD/0521/MD_9931071040886582918260521.json
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PO_4913138327748069400755135
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| 2025-04-16T17:07:04
|
DS_dbgckv1il6v7_0
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VASP
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DFT-HSE06
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direct
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CO_8276563173709799312069660
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[
true,
true,
true
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C12H10N2O2S2
|
C6H5NOS
|
A6B5CDE
|
[
"C",
"H",
"N",
"O",
"S"
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[
0.42857142857142855,
0.35714285714285715,
0.07142857142857142,
0.07142857142857142,
0.07142857142857142
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6,
6,
6,
16,
16,
7,
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8
] | 28
| 5
| 0
|
[
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[
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data/MD/3026/MD_2770952165200937152853026.json
|
data/MD/7779/MD_5727568429619065072337779.json
| null |
{"diel_elec": 3.43604, "diel_ion": 0.629287, "diel_tot": 4.06533, "jarvis_id": "0190", "jarvis_method": "minima-hopping", "label": "CH2-NH-CO-C4H2S", "src": "Mannodi-Kanakkithodi_etal:SciRep.inpress(2016)", "vol": 268.895, "hash": "5727568429619065072337779161794349664292337678853813035044654416546484391336174909186908031819356391758143131114708539964981837357947822781943831119943411", "id": "MD_5727568429619065072337779"}
|
{"input": {"encut": {"value": 400, "units": "eV"}}, "keys": {"band-gap": "hse_gap"}, "hash": "277095216520093715285302681393726246185844949062599867988007745559810055800625832535207943828349659713538412450447177819717712006145253557824483225753076", "id": "MD_2770952165200937152853026"}
|
PO_1002791456434866624216933
|
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| 2025-04-16T22:03:29
|
DS_dbgckv1il6v7_0
| 1
|
VASP
|
DFT-HSE06
| null | null | null | null | 4.5398
|
direct
| null | null | null | null | null | null |
CO_3857464160699128673175028
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[
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6.220922057876983,
4.991781407568305
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[
true,
true,
true
] |
C18H18N2O8Sn2
|
C9H9NO4Sn
|
A9B9C4DE
|
[
"C",
"H",
"N",
"O",
"Sn"
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[
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7,
8,
8,
8,
8,
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8
] | 48
| 5
| 0
|
[
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0
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[
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data/MD/3026/MD_2770952165200937152853026.json
|
data/MD/2504/MD_5287363653355320724682504.json
| null |
{"diel_elec": 3.24892, "diel_ion": 2.02918, "diel_tot": 5.2781, "jarvis_id": "0385", "jarvis_method": "minima-hopping", "label": "aromatic_polyesters", "src": "Baldwin_etal:MacromolRapidCommun.35.2082(2014)", "vol": 453.898, "hash": "5287363653355320724682504247946321923680757475134328389625839614621752934293127616786002752425023711200848130675006394919914162998743658982330571630017630", "id": "MD_5287363653355320724682504"}
|
{"input": {"encut": {"value": 400, "units": "eV"}}, "keys": {"band-gap": "hse_gap"}, "hash": "277095216520093715285302681393726246185844949062599867988007745559810055800625832535207943828349659713538412450447177819717712006145253557824483225753076", "id": "MD_2770952165200937152853026"}
|
PO_1002740843160007861238291
|
10027408431600078612382915730538168488243580801882391693224960375044403450562399224614868437113043811192901909597487670640282408808001544207134329535986471
| 2025-04-16T21:29:37
|
DS_dbgckv1il6v7_0
| 1
|
VASP
|
DFT-rPW86
| null | null | null | null | 4.2835
|
direct
| null | null | -160.7562
| null | null | null |
CO_6554212451698679135691986
|
6554212451698679135691986772583360719971212275324865241561033821660838934200587051520627872506382142376073203354671999478841687482954561621416896403722052
|
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[
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] |
[
true,
true,
true
] |
C9H16O4Sn
|
C9H16O4Sn
|
A16B9C4D
|
[
"C",
"H",
"O",
"Sn"
] |
[
0.3,
0.5333333333333333,
0.13333333333333333,
0.03333333333333333
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6,
6,
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6,
6,
6,
6,
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8,
8,
8
] | 30
| 4
| 0
|
[
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0
] |
[
"pgnome__gga_gap__0365__polyesters_inter__343"
] | null |
data/MD/2055/MD_1009886415976803199852055.json
|
data/MD/1892/MD_5744905985079537034341892.json
| null |
{"diel_elec": 2.94409, "diel_ion": 3.9715, "diel_tot": 6.9156, "jarvis_id": "0365", "jarvis_method": "minima-hopping", "label": "polyesters_inter", "src": "Baldwin_etal:Adv.Mater.27.346(2015).and.Macromolecules.48.2422(2015)", "vol": 241.72, "hash": "5744905985079537034341892506857371808594839104672578900767302381715355450312565934865473763982688044065170470356296066583731240302831345435740540284934253", "id": "MD_5744905985079537034341892"}
|
{"input": {"encut": {"value": 400, "units": "eV"}}, "keys": {"atomization-energy": "atom_en", "band-gap": "gga_gap"}, "hash": "10098864159768031998520559582163031177891666382823376771386513730096935567609021162060287443748733227878868566285144315248252084778811267493510124558866543", "id": "MD_1009886415976803199852055"}
|
PO_1003095371263584575299135
|
10030953712635845752991359799502963312490344913809930947466363414698991090684307005602066361707637157406751836063199806550867233400456888922350612799968515
| 2025-04-16T15:44:08
|
DS_dbgckv1il6v7_0
| 1
|
VASP
|
DFT-HSE06
| null | null | null | null | 5.3379
|
direct
| null | null | null | null | null | null |
CO_1054483274533759372332019
|
10544832745337593723320199924834668049578948153438116806421119881299008043778655120332573063108547289616291744981564019436019148222087635681069822955598033
|
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DS_dbgckv1il6v7_0
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data/MD/8878/MD_1973845486255206862538878.json
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DS_dbgckv1il6v7_0
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DS_dbgckv1il6v7_0
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DS_dbgckv1il6v7_0
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direct
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| 2025-04-17T18:16:17
|
DS_dbgckv1il6v7_0
| 1
|
VASP
|
DFT-HSE06
| null | null | null | null | 5.7853
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direct
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CO_8716572627158552224429198
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true
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C6H8O4Zn
|
C6H8O4Zn
|
A8B6C4D
|
[
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[
0.3157894736842105,
0.42105263157894735,
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| 4
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[
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data/MD/3026/MD_2770952165200937152853026.json
|
data/MD/0670/MD_5924074421360692246980670.json
| null |
{"diel_elec": 3.04767, "diel_ion": 4.11312, "diel_tot": 7.16079, "jarvis_id": "0513", "jarvis_method": "minima-hopping", "label": "Zn-based_polymer", "src": "Huan_etal:SciDat(submitted)", "vol": 144.727, "hash": "592407442136069224698067025963583924228859777844386124634037474369296034178313275513980398371282535022640546543798370018555312081140778940526701735176921", "id": "MD_5924074421360692246980670"}
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{"input": {"encut": {"value": 400, "units": "eV"}}, "keys": {"band-gap": "hse_gap"}, "hash": "277095216520093715285302681393726246185844949062599867988007745559810055800625832535207943828349659713538412450447177819717712006145253557824483225753076", "id": "MD_2770952165200937152853026"}
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PO_1006294537105034727039651
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| 2025-04-16T16:01:25
|
DS_dbgckv1il6v7_0
| 1
|
VASP
|
DFT-HSE06
| null | null | null | null | 3.5885
|
direct
| null | null | null | null | null | null |
CO_9925588044633380820623622
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[
true,
true,
true
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C40H52O4Sn2
|
C20H26O2Sn
|
A26B20C2D
|
[
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[
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data/MD/3026/MD_2770952165200937152853026.json
|
data/MD/3649/MD_6046261560679250258963649.json
| null |
{"diel_elec": 3.13763, "diel_ion": 1.35667, "diel_tot": 4.4943, "jarvis_id": "1069", "jarvis_method": "NA", "label": "COD-7019852", "src": "Grazulis_etal:NucleicAcidsRes.40.D420(2012)", "vol": 821.648, "hash": "6046261560679250258963649329155807412487172931188510175791535399090825410716541873100761811856070841062379695365209780543620459764786122357782613682040765", "id": "MD_6046261560679250258963649"}
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{"input": {"encut": {"value": 400, "units": "eV"}}, "keys": {"band-gap": "hse_gap"}, "hash": "277095216520093715285302681393726246185844949062599867988007745559810055800625832535207943828349659713538412450447177819717712006145253557824483225753076", "id": "MD_2770952165200937152853026"}
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PO_1006285979593063062010910
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1006285979593063062010910258328943744547428565661818555866495633904036962794650928125906690884027614984801459753705034112533303454367422254014297755640021
| 2025-04-16T16:29:57
|
DS_dbgckv1il6v7_0
| 1
|
VASP
|
DFT-HSE06
| null | null | null | null | 2.5243
|
direct
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CO_1236739888839865774494161
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[
true,
true,
true
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C12H8OS
|
C12H8OS
|
A12B8CD
|
[
"C",
"H",
"O",
"S"
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[
0.5454545454545454,
0.36363636363636365,
0.045454545454545456,
0.045454545454545456
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6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
16,
8
] | 22
| 4
| 0
|
[
0,
0,
0
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[
"pgnome__gga_gap__0141__CH2-CO-C6H4-C4H2S__924"
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data/MD/3026/MD_2770952165200937152853026.json
|
data/MD/2682/MD_6926013046582695930232682.json
| null |
{"diel_elec": 4.20719, "diel_ion": 0.542473, "diel_tot": 4.74967, "jarvis_id": "0141", "jarvis_method": "minima-hopping", "label": "CH2-CO-C6H4-C4H2S", "src": "Mannodi-Kanakkithodi_etal:SciRep.inpress(2016)", "vol": 203.891, "hash": "6926013046582695930232682968100579319814647164592259928667491962469204409352996966163821310831638008145941631553973754217002371336784999620095724778774070", "id": "MD_6926013046582695930232682"}
|
{"input": {"encut": {"value": 400, "units": "eV"}}, "keys": {"band-gap": "hse_gap"}, "hash": "277095216520093715285302681393726246185844949062599867988007745559810055800625832535207943828349659713538412450447177819717712006145253557824483225753076", "id": "MD_2770952165200937152853026"}
|
PO_1006528975900136999594689
|
1006528975900136999594689869010024991508595078541151927649301619887234540414339226183117911781780042905483792232834017673978675497535465257061894613979098
| 2025-04-16T17:08:55
|
DS_dbgckv1il6v7_0
| 1
|
VASP
|
DFT-HSE06
| null | null | null | null | 2.4427
|
direct
| null | null | null | null | null | null |
CO_6376120033347559581546743
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6376120033347559581546743095795963741783272834185284842467998956839391719502593442327059234706218517187887528773801733475722593766952194745560501348571441
|
814304764726337828958587916298778723843618929967443034159691072321534371792027673396901490600044251147843640867706997278346026772231480485750028546141727
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[
true,
true,
true
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C4H8Cl4Sn2
|
C2Cl2H4Sn
|
A4B2C2D
|
[
"C",
"Cl",
"H",
"Sn"
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[
0.2222222222222222,
0.2222222222222222,
0.4444444444444444,
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6,
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17,
17,
17,
17
] | 18
| 4
| 0
|
[
0,
0,
0
] |
[
"pgnome__gga_gap__0754__SnCl2-based_polymer__450"
] | null |
data/MD/3026/MD_2770952165200937152853026.json
|
data/MD/6574/MD_9752096324766933395156574.json
| null |
{"diel_elec": 5.28326, "diel_ion": 3.39977, "diel_tot": 8.68304, "jarvis_id": "0754", "jarvis_method": "minima-hopping", "label": "SnCl2-based_polymer", "src": "Huan_etal:SciDat(submitted)", "vol": 261.434, "hash": "9752096324766933395156574546646980305145747390431806120171590244012709055883994032059278386758019644486540603761221604952804947933535055059052407080556799", "id": "MD_9752096324766933395156574"}
|
{"input": {"encut": {"value": 400, "units": "eV"}}, "keys": {"band-gap": "hse_gap"}, "hash": "277095216520093715285302681393726246185844949062599867988007745559810055800625832535207943828349659713538412450447177819717712006145253557824483225753076", "id": "MD_2770952165200937152853026"}
|
PO_1003895529939443655506335
|
10038955299394436555063355872540627069867231728925248542620573157063987397182609348867917705258991964123112897972224933987342594249874463702654857024349100
| 2025-04-16T19:02:27
|
DS_dbgckv1il6v7_0
| 1
|
VASP
|
DFT-HSE06
| null | null | null | null | 5.0952
|
direct
| null | null | null | null | null | null |
CO_6628283332019521818897871
|
6628283332019521818897871722020448626955545961579446537274176911663332346677453307126584957027862009552626557353708174768748858815648388291450462227594039
|
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[
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[
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2.944442535914324
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] |
[
true,
true,
true
] |
C16H48O8Sn4
|
C4H12O2Sn
|
A12B4C2D
|
[
"C",
"H",
"O",
"Sn"
] |
[
0.21052631578947367,
0.631578947368421,
0.10526315789473684,
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| 4
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|
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[
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data/MD/3026/MD_2770952165200937152853026.json
|
data/MD/4282/MD_1040713951412659287324282.json
| null |
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|
{"input": {"encut": {"value": 400, "units": "eV"}}, "keys": {"band-gap": "hse_gap"}, "hash": "277095216520093715285302681393726246185844949062599867988007745559810055800625832535207943828349659713538412450447177819717712006145253557824483225753076", "id": "MD_2770952165200937152853026"}
|
PO_1004161885810088528782915
|
10041618858100885287829155353552279955887948188896007912238510334009197146620331355796318664379035451148883217855263217779241717024412898174560113812193203
| 2025-04-16T17:54:59
|
DS_dbgckv1il6v7_0
| 1
|
VASP
|
DFT-rPW86
| null | null | null | null | 4.5277
|
direct
| null | null | -330.128
| null | null | null |
CO_2739189735923640393836413
|
2739189735923640393836413371454519306394902039456935402129984646194159119523288633521786336368265826303479854952054922832477607987335831396160529203477737
|
952507089768423268308581119481980883026560285134702736048638174909483414443736036098600346740718958882347574031045012453261371979289579385643460605763002
|
[
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[
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[
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] |
[
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DS_dbgckv1il6v7_0
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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"}
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{"input": {"encut": {"value": 400, "units": "eV"}}, "keys": {"atomization-energy": "atom_en", "band-gap": "gga_gap"}, "hash": "10098864159768031998520559582163031177891666382823376771386513730096935567609021162060287443748733227878868566285144315248252084778811267493510124558866543", "id": "MD_1009886415976803199852055"}
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PO_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
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[
true,
true,
true
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C8H12CdO4
|
C8CdH12O4
|
A12B8C4D
|
[
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"H",
"O"
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[
0.32,
0.04,
0.48,
0.16
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| 4
| 0
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[
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data/MD/3026/MD_2770952165200937152853026.json
|
data/MD/7444/MD_9791115859839509330527444.json
| null |
{"diel_elec": 3.01732, "diel_ion": 3.18999, "diel_tot": 6.20731, "jarvis_id": "0693", "jarvis_method": "minima-hopping", "label": "Cd-based_polymer", "src": "Huan_etal:SciDat(submitted)", "vol": 194.037, "hash": "9791115859839509330527444307649991855541938134918893187864563475869214252991552509488903929195487518722787877787331442048957646015335518652252262187400566", "id": "MD_9791115859839509330527444"}
|
{"input": {"encut": {"value": 400, "units": "eV"}}, "keys": {"band-gap": "hse_gap"}, "hash": "277095216520093715285302681393726246185844949062599867988007745559810055800625832535207943828349659713538412450447177819717712006145253557824483225753076", "id": "MD_2770952165200937152853026"}
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PO_4957812348945782671644046
|
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| 2025-04-16T18:22:24
|
DS_dbgckv1il6v7_0
| 1
|
VASP
|
DFT-rPW86
| null | null | null | null | 3.9493
|
direct
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CO_5908075152172764953354630
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[
true,
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true
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C10H16O4Zn
|
C10H16O4Zn
|
A16B10C4D
|
[
"C",
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[
0.3225806451612903,
0.5161290322580645,
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| 4
| 0
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[
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data/MD/2055/MD_1009886415976803199852055.json
|
data/MD/1701/MD_1106570594988138765911701.json
| null |
{"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
|
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| 2025-04-16T17:50:49
|
DS_dbgckv1il6v7_0
| 1
|
VASP
|
DFT-HSE06
| null | null | null | null | 5.1585
|
direct
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CO_1188220243966058360928111
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true
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C12H20O4Pb
|
C12H20O4Pb
|
A20B12C4D
|
[
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[
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| 4
| 0
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[
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data/MD/3026/MD_2770952165200937152853026.json
|
data/MD/3205/MD_3213457140634350295573205.json
| null |
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|
{"input": {"encut": {"value": 400, "units": "eV"}}, "keys": {"band-gap": "hse_gap"}, "hash": "277095216520093715285302681393726246185844949062599867988007745559810055800625832535207943828349659713538412450447177819717712006145253557824483225753076", "id": "MD_2770952165200937152853026"}
|
PO_4980918279907777772397229
|
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| 2025-04-17T17:56:16
|
DS_dbgckv1il6v7_0
| 1
|
VASP
|
DFT-rPW86
| null | null | null | null | 2.1769
|
direct
| null | null | -78.36335
| null | null | null |
CO_3291459224979630360948476
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3291459224979630360948476837888168222391339998610246677895935826830177061674541045052347644084614020891376470028402348404953401039495357426560719347455154
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DS_dbgckv1il6v7_0
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DS_dbgckv1il6v7_0
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DFT-rPW86
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direct
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DS_dbgckv1il6v7_0
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DFT-HSE06
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DS_dbgckv1il6v7_0
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DS_dbgckv1il6v7_0
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data/MD/3026/MD_2770952165200937152853026.json
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data/MD/3644/MD_3610928038795373966503644.json
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PO_1009876437298634578058941
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| 2025-04-16T18:12:40
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DS_dbgckv1il6v7_0
| 1
|
VASP
|
DFT-rPW86
| null | null | null | null | 1.3189
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direct
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CO_5776437105225873212802461
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C12H4O4S4
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C3HOS
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A3BCD
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[
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data/MD/2055/MD_1009886415976803199852055.json
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data/MD/0031/MD_7615653819923003037800031.json
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PO_1007274666844838148762194
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| 2025-04-16T15:44:28
|
DS_dbgckv1il6v7_0
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VASP
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DFT-HSE06
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direct
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CO_2686200238244200785959547
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C20H20O4
|
C5H5O
|
A5B5C
|
[
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data/MD/3026/MD_2770952165200937152853026.json
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data/MD/3266/MD_1042370045793776070823266.json
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{"input": {"encut": {"value": 400, "units": "eV"}}, "keys": {"band-gap": "hse_gap"}, "hash": "277095216520093715285302681393726246185844949062599867988007745559810055800625832535207943828349659713538412450447177819717712006145253557824483225753076", "id": "MD_2770952165200937152853026"}
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PO_1007480608798262213842698
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| 2025-04-16T16:01:25
|
DS_dbgckv1il6v7_0
| 1
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VASP
|
DFT-HSE06
| null | null | null | null | 5.0355
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direct
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CO_1037595478460430151021662
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C12H20O4Pb
|
C12H20O4Pb
|
A20B12C4D
|
[
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data/MD/3026/MD_2770952165200937152853026.json
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data/MD/5607/MD_9120257970220507184975607.json
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{"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"}
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{"input": {"encut": {"value": 400, "units": "eV"}}, "keys": {"band-gap": "hse_gap"}, "hash": "277095216520093715285302681393726246185844949062599867988007745559810055800625832535207943828349659713538412450447177819717712006145253557824483225753076", "id": "MD_2770952165200937152853026"}
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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
This dataset is also available on the ColabFit Exchange:
https://materials.colabfit.org/id/DS_dbgckv1il6v7_0
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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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Size of downloaded dataset files:
1.83 MB
Size of the auto-converted Parquet files:
1.83 MB
Number of rows:
2,147