JARVIS -- ColabFit
Collection
Datasets from JARVIS in ColabFit format
•
33 items
•
Updated
Datasets:
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_1000041704794744037044088
|
10000417047947440370440889186477581777302192327274634529744361707934240817372067180770163175670469386281878286213091005791600234393209741543555459034402146
| 2025-04-16T15:41:55
|
DS_soziqjohq6hm_0
| 1
|
VASP
|
DFT-TBmBJ
| -1.41504
|
[] |
[] | null | 0
|
unknown
| 3.0498
| null | null | null | null | null |
CO_2413812648926537249335318
|
2413812648926537249335318725465166431235137233806456494905811693596367208536065078350835152375631986504832300337883668450489239505205810688324329310108994
|
7956204391781174733670677482939094353241267760590309098888775598167574782907812958400437344450400635985208937550120053189885960296930898152898343269828077
|
[
[
4.69181902508502,
0,
0
],
[
0,
4.69181902508502,
0
],
[
0,
0,
4.801305320402201
]
] |
[
[
2.34591,
2.34591,
2.400655
],
[
2.34591,
0,
0
],
[
0,
2.34591,
0
],
[
0,
0,
2.400655
]
] |
[
true,
true,
true
] |
BaHgMn2
|
BaHgMn2
|
A2BC
|
[
"Ba",
"Hg",
"Mn"
] |
[
0.25,
0.25,
0.5
] |
[
56,
25,
25,
80
] | 4
| 3
| 0
|
[
0,
0,
0
] |
[
"cfid_3d-8-18-2021_5615",
"jdft_3d-8-18-2021_5615",
"jdft_3d-12-12-2022_5616"
] | null |
data/MD/7183/MD_1032813695087579176417183.json
|
data/MD/6675/MD_1107659302433964690326675.json
| null |
{"bulk_modulus_kv": 29.52, "crys": "tetragonal", "density": 7.035, "dimensionality": "3D-bulk", "efg": [["Ba", "d", "-17.692", "0.0", "-0.0", "0.0", "-17.692", "0.0", "-0.0", "0.0", "35.385"], ["Mn", "f", "-19.603", "0.0", "-0.0", "0.0", "-3.372", "-0.0", "-0.0", "-0.0", "22.974"], ["Hg", "b", "45.212", "-0.0", "-0.0", "-0.0", "45.212", "0.0", "-0.0", "0.0", "-90.424"]], "ehull": 1.0201, "elastic_tensor": [[44.0, 37.6, 16.7, -0.0, -0.0, -0.0], [37.6, 44.0, 16.7, 0.0, -0.0, -0.0], [16.7, 16.7, 35.7, 0.0, -0.0, -0.0], [-0.0, 0.0, 0.0, 18.5, 0.0, 0.0], [-0.0, -0.0, -0.0, 0.0, 12.5, 0.0], [-0.0, -0.0, -0.0, 0.0, 0.0, 12.5]], "epsx": 229.9169, "epsy": 229.9169, "epsz": 238.1544, "formula": "BaMn2Hg", "jid": "JVASP-65335", "kpoint_length_unit": 60, "magmom_oszicar": 8.02, "magmom_outcar": 7.775, "max_efg": 90.424, "mbj_bandgap": 0.0, "modes": [-69.39, -44.32, -0.02, 0.13, 79.45, 104.61, 122.53, 139.16], "nat": 4, "poisson": 0.34, "raw_files": ["FD-ELAST,JVASP-65335.zip,https://ndownloader.figshare.com/files/23080286", "OPT-LOPTICS,JVASP-65335.zip,https://ndownloader.figshare.com/files/24893270", "OPT-Bandst,JVASP-65335.zip,https://ndownloader.figshare.com/files/23974421", "TBMBJ,JVASP-65335.zip,https://ndownloader.figshare.com/files/23687156", "DFT-SCF,JVASP-65335.zip,https://ndownloader.figshare.com/files/23490896"], "reference": "auid-1527abd54b82b045", "search": "-Ba-Hg-Mn", "shear_modulus_gv": 12.21, "spg": "123", "spg_number": "123", "spg_symbol": "P4/mmm", "typ": "bulk", "xml_data_link": "<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-65335.xml target='_blank' >JVASP-65335</a>", "hash": "11076593024339646903266756914829175504596627064658749876016222121827056236961766937924139227357512917019619518566211774349605586986162770943317223258462254", "id": "MD_1107659302433964690326675"}
|
{"input": {}, "hash": "10328136950875791764171836188515420274886830379307465617175277415933575581527438756728465397870504913935136844843406305377138607471360356741193585481350349", "id": "MD_1032813695087579176417183"}
|
PO_1000006801203853803160382
|
10000068012038538031603823689549836642958691325232363839075671943751932591373114733271587252369875372755944130785250317068261813527326247430094830997005756
| 2025-04-16T16:20:54
|
DS_soziqjohq6hm_0
| 1
|
VASP
|
DFT-OptB88vdW
| -2.39656
|
[] |
[] | null | 0
|
unknown
| 5.30634
| null | null | null | null | null |
CO_1133457607365986761093041
|
11334576073659867610930411915096627304519729627647175983762548705906046947874705364573877260178709446734551235254067181323245034197948491511880550180739525
|
9713013670241916517584927822777657228939075539113333105240338093644288706784337255179024341533750724496220778432138120249548182655413929313894799830456875
|
[
[
4.644981702786979,
0,
0
],
[
-2.3224908513934897,
4.022672154788485,
0
],
[
0,
0,
4.253262446491387
]
] |
[
[
4.149557840925685e-17,
2.6817828540272757,
0
],
[
0,
0,
0
],
[
2.3224923172679786,
1.3408914270729757,
0
]
] |
[
true,
true,
true
] |
BBaN
|
BBaN
|
ABC
|
[
"B",
"Ba",
"N"
] |
[
0.3333333333333333,
0.3333333333333333,
0.3333333333333333
] |
[
56,
5,
7
] | 3
| 3
| 0
|
[
0,
0,
0
] |
[
"cfid_3d-8-18-2021_53260",
"jdft_3d-8-18-2021_53260",
"jdft_3d-12-12-2022_53266"
] | null |
data/MD/7183/MD_1032813695087579176417183.json
|
data/MD/7950/MD_2577091625059507067657950.json
| null |
{"bulk_modulus_kv": 35.29, "crys": "hexagonal", "density": 3.388, "dimensionality": "intercalated ion", "ehull": 2.7708, "elastic_tensor": [[78.0, 87.8, -5.9, -0.0, -0.0, -0.0], [87.8, 78.0, -5.9, 0.0, -0.0, -0.0], [-5.9, -5.9, 9.6, 0.0, 0.0, 0.0], [-0.0, 0.0, 0.0, -4.9, 0.0, 0.0], [-0.0, -0.0, 0.0, -0.0, -9.1, 0.0], [-0.0, 0.0, 0.0, 0.0, 0.0, -9.1]], "epsx": 23.9728, "epsy": 23.9728, "epsz": 4.3734, "formula": "BaBN", "jid": "JVASP-117455", "kpoint_length_unit": 15, "magmom_oszicar": 0.0, "magmom_outcar": 0.0, "nat": 3, "poisson": 0.61, "reference": "JQE-102790", "search": "-B-Ba-N", "shear_modulus_gv": 1.35, "spg": "187", "spg_number": "187", "spg_symbol": "P-6m2", "typ": "bulk", "xml_data_link": "<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-117455.xml target='_blank' >JVASP-117455</a>", "hash": "2577091625059507067657950997687420156620446266197037726239673937707568451060606543969758626284248061877089882614250361743600373395307118319198442373801562", "id": "MD_2577091625059507067657950"}
|
{"input": {}, "hash": "10328136950875791764171836188515420274886830379307465617175277415933575581527438756728465397870504913935136844843406305377138607471360356741193585481350349", "id": "MD_1032813695087579176417183"}
|
PO_1000249689758198469945916
|
10002496897581984699459164432621663109589680612358750308335369288925158257833987064435065467525422190554510253756206603624881511291768835507741515205361208
| 2025-04-16T21:43:16
|
DS_soziqjohq6hm_0
| 1
|
VASP
|
DFT-OptB88vdW
| -5.35466
|
[] |
[] | null | 0
|
unknown
| -14.14455
| null | null | null | null | null |
CO_1019882949196975950088888
|
10198829491969759500888882384959216401227928736411397898733561258593501000544782116210562918722408874962705768477172120001606501204374958456839998707604912
|
10691471676678853219861325952253216366660129964229424488759366231331971881332145077327910214994786892362072485807964205181559856231939701932467547551942466
|
[
[
3.7844514509831524,
-0.0078698678681922,
-6.266557547846665
],
[
-0.3003126063758144,
3.772525289261892,
-6.266557547846667
],
[
0.0072834587239382,
0.0078698678768244,
7.320639537395958
]
] |
[
[
2.311251414676052,
2.4973381525353022,
-8.314014744041492
],
[
1.1728885853239472,
1.2673218474646977,
-4.219105255958506
],
[
0,
0,
0
],
[
2.7669,
0.941165,
-2.60624
],
[
0.7245199999999999,
2.831365,
-2.60624
]
] |
[
true,
true,
true
] |
O2SbSm2
|
O2SbSm2
|
A2B2C
|
[
"O",
"Sb",
"Sm"
] |
[
0.4,
0.2,
0.4
] |
[
62,
62,
51,
8,
8
] | 5
| 3
| 0
|
[
0,
0,
0
] |
[
"cfid_3d-8-18-2021_43151",
"jdft_3d-8-18-2021_43151",
"jdft_3d-12-12-2022_43159"
] | null |
data/MD/7183/MD_1032813695087579176417183.json
|
data/MD/6654/MD_1076572899409981539156654.json
| null |
{"crys": "tetragonal", "density": 7.196, "dimensionality": "3D-bulk", "ehull": 0.0, "formula": "Sm2SbO2", "jid": "JVASP-107741", "kpoint_length_unit": 35, "magmom_oszicar": 0.0, "magmom_outcar": 0.0, "mbj_bandgap": 0.0, "nat": 5, "reference": "mp-1219180", "search": "-O-Sb-Sm", "spg": "139", "spg_number": "139", "spg_symbol": "I4/mmm", "typ": "bulk", "xml_data_link": "<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-107741.xml target='_blank' >JVASP-107741</a>", "hash": "10765728994099815391566541346920828450032473664220777614836788919448322253074986805038301248418118064521335275418039752517621884796798554607181121479215239", "id": "MD_1076572899409981539156654"}
|
{"input": {}, "hash": "10328136950875791764171836188515420274886830379307465617175277415933575581527438756728465397870504913935136844843406305377138607471360356741193585481350349", "id": "MD_1032813695087579176417183"}
|
PO_1000274914892111374981265
|
10002749148921113749812659868459779750485701759779077571614611392758331811085569730866680726515403663904155365063338188530648387097152667454774943722105922
| 2025-04-16T21:51:00
|
DS_soziqjohq6hm_0
| 1
|
VASP
|
DFT-OptB88vdW
| -2.01041
|
[] |
[] | null | 0
|
unknown
| 0.0634
| null | null | null | null | null |
CO_1282154804975342922178831
|
12821548049753429221788314915803787566964433197897588860062312497858216561279424128738670706454707286518893090491295742356266552731864138781664108805200426
|
8361824038890851871807144554724509596110283134077608188495959739917224468385365720378181651083472021356775178097521986978577659265926847629031442338379595
|
[
[
3.6223963892324207,
0,
0
],
[
-1.8111981946162103,
3.1370874663954,
0
],
[
0,
0,
5.795906450179767
]
] |
[
[
0,
0,
0
],
[
-0.00000181119998255177,
2.09139437902999,
2.897955
]
] |
[
true,
true,
true
] |
NdTb
|
NdTb
|
AB
|
[
"Nd",
"Tb"
] |
[
0.5,
0.5
] |
[
65,
60
] | 2
| 2
| 0
|
[
0,
0,
0
] |
[
"cfid_3d-8-18-2021_48293",
"jdft_3d-8-18-2021_48293",
"jdft_3d-12-12-2022_48300"
] | null |
data/MD/7183/MD_1032813695087579176417183.json
|
data/MD/5096/MD_5405301781959881260535096.json
| null |
{"bulk_modulus_kv": 37.97, "crys": "hexagonal", "density": 7.643, "dimensionality": "3D-bulk", "ehull": 0.036, "elastic_tensor": [[61.6, 21.9, 26.1, 0.0, 0.0, 0.0], [21.9, 61.6, 26.1, -0.0, -0.0, -0.0], [26.1, 26.1, 70.3, 0.0, -0.0, -0.0], [0.0, -0.0, 0.0, 19.9, 0.0, -0.0], [0.0, 0.0, -0.0, 0.0, 16.7, 0.0], [0.0, -0.0, -0.0, -0.0, 0.0, 16.7]], "epsx": 99.0692, "epsy": 99.0692, "epsz": 73.1559, "formula": "TbNd", "jid": "JVASP-110472", "kpoint_length_unit": 40, "magmom_oszicar": 0.0, "magmom_outcar": 0.0, "mbj_bandgap": 0.0, "mepsx": 92.0825, "mepsy": 92.0917, "mepsz": 71.5744, "nat": 2, "poisson": 0.29, "reference": "mp-1187356", "search": "-Nd-Tb", "shear_modulus_gv": 18.62, "spg": "187", "spg_number": "187", "spg_symbol": "P-6m2", "typ": "bulk", "xml_data_link": "<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-110472.xml target='_blank' >JVASP-110472</a>", "hash": "5405301781959881260535096308824951579712546544446849665793461016036988584524563783267827926455642383987207052074726648950693148390557330804027228312093198", "id": "MD_5405301781959881260535096"}
|
{"input": {}, "hash": "10328136950875791764171836188515420274886830379307465617175277415933575581527438756728465397870504913935136844843406305377138607471360356741193585481350349", "id": "MD_1032813695087579176417183"}
|
PO_1000247463898388144900897
|
1000247463898388144900897410833878750456097657857757374971205551023457078503741576940775289786318324155912957604292113006010014994153951731843989112477620
| 2025-04-16T16:32:54
|
DS_soziqjohq6hm_0
| 1
|
VASP
|
DFT-TBmBJ
| -3.60874
|
[] |
[] | null | 0
|
unknown
| -2.47704
| null | null | null | null | null |
CO_1235920918015884496779692
|
12359209180158844967796925786733459498714473907647797604423828769824133219172768759255899373182050571751793468343760165556685860713395622395505928674182625
|
6351226921790284094573785865350311010394324063017037162185966148916171039963280797540346645576219796386684840453715592974981207757922770503780624980684184
|
[
[
4.077336748268228,
0,
2.3540513869150135
],
[
1.3591122494227426,
3.8441497550925843,
2.3540513869150135
],
[
0,
0,
4.708102773830027
]
] |
[
[
0,
0,
0
],
[
1.3591125000000002,
0.9610375,
2.35405
],
[
4.0773375000000005,
2.8831125,
7.06215
],
[
2.7182250000000003,
1.922075,
4.7081
]
] |
[
true,
true,
true
] |
IrMgSc2
|
IrMgSc2
|
A2BC
|
[
"Ir",
"Mg",
"Sc"
] |
[
0.25,
0.25,
0.5
] |
[
12,
21,
21,
77
] | 4
| 3
| 0
|
[
0,
0,
0
] |
[
"cfid_3d-8-18-2021_15618",
"jdft_3d-8-18-2021_15618",
"jdft_3d-12-12-2022_15619"
] | null |
data/MD/7183/MD_1032813695087579176417183.json
|
data/MD/2540/MD_1324421739646727227232540.json
| null |
{"crys": "cubic", "density": 6.895, "dimensionality": "3D-bulk", "ehull": 0.0184, "epsx": 73.4453, "epsy": 73.4452, "epsz": 73.4452, "formula": "MgSc2Ir", "jid": "JVASP-103282", "kpoint_length_unit": 60, "magmom_oszicar": 0.0, "magmom_outcar": 0.0, "mbj_bandgap": 0.0, "mepsx": 86.6705, "mepsy": 86.6709, "mepsz": 86.671, "nat": 4, "reference": "mp-1185963", "search": "-Ir-Mg-Sc", "spg": "225", "spg_number": "225", "spg_symbol": "Fm-3m", "typ": "bulk", "xml_data_link": "<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-103282.xml target='_blank' >JVASP-103282</a>", "hash": "13244217396467272272325404018326760632292310147802838393373764367412418371050289573021533872654649767445436384542579874498046678483195027415598777069008409", "id": "MD_1324421739646727227232540"}
|
{"input": {}, "hash": "10328136950875791764171836188515420274886830379307465617175277415933575581527438756728465397870504913935136844843406305377138607471360356741193585481350349", "id": "MD_1032813695087579176417183"}
|
PO_1000286099593998189895792
|
10002860995939981898957928031270510562741002330070338835817315441218204391330046131158330701343264324770348870779049709297224593070721006261625848967134646
| 2025-04-16T20:07:31
|
DS_soziqjohq6hm_0
| 1
|
VASP
|
DFT-OptB88vdW
| -1.63517
|
[] |
[] | null | 0
|
unknown
| 7.11416
| null | null | null | null | null |
CO_5489902696950809783150549
|
5489902696950809783150549350683236258619374714547858250833094224408891027670363241429203024856942867934516765790359484343997827529538959387600200026399827
|
6149587497204490157920481418234178281671337512274504116132701465025996814196879491004608903997097423443451892278543830754190488702884102537594783011880401
|
[
[
7.408481486,
0,
0
],
[
0,
7.408481486,
0
],
[
0,
0,
10.58354498
]
] |
[
[
0,
0,
9.181287149116644
],
[
0,
0,
1.4022528508833565
]
] |
[
true,
true,
true
] |
AsHf
|
AsHf
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AB
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data/MD/7183/MD_1032813695087579176417183.json
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data/MD/2073/MD_1035576154693297411092073.json
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PO_1000197668913255886975457
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DS_soziqjohq6hm_0
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VASP
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DFT-OptB88vdW
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unknown
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CO_3981275561244208629128245
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AlCo4Tm
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AlCo4Tm
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A4BC
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data/MD/7183/MD_1032813695087579176417183.json
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PO_1000114612693782122532069
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DS_soziqjohq6hm_0
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VASP
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DFT-OptB88vdW
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unknown
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CO_5344802071056318913855383
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Co2O5Yb2
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Co2O5Yb2
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A5B2C2
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data/MD/7183/MD_1032813695087579176417183.json
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data/MD/6319/MD_1165076692468645099546319.json
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PO_1000172709673434799065319
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DS_soziqjohq6hm_0
| 1
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VASP
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DFT-OptB88vdW
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[] |
[] | null | 0
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unknown
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CO_7823021366704706374693207
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CeS4Sm3
|
CeS4Sm3
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A4B3C
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[
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data/MD/7183/MD_1032813695087579176417183.json
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data/MD/1036/MD_1151655039981924951361036.json
| null |
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PO_1000362103983572282083546
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DS_soziqjohq6hm_0
| 1
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VASP
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DFT-OptB88vdW
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[] |
[] | null | 0
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unknown
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CO_2898409803576738300310234
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HgRb3
|
HgRb3
|
A3B
|
[
"Hg",
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[
0.25,
0.75
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[
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37,
80
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| 2
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[
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data/MD/7183/MD_1032813695087579176417183.json
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data/MD/0095/MD_5572698995937697937310095.json
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PO_1000472287786710821183354
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DS_soziqjohq6hm_0
| 1
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VASP
|
DFT-TBmBJ
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[] |
[] | null | 0
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unknown
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CO_1060520722913105499632496
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true,
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LuSmTl2
|
LuSmTl2
|
A2BC
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[
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DS_soziqjohq6hm_0
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A4B3
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Eu4I4O2
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Eu2I2O
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A2B2C
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DS_soziqjohq6hm_0
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B6Co14Sm4
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B3Co7Sm2
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A7B3C2
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PO_1000648251340966192529983
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DS_soziqjohq6hm_0
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CO_1337186596960458252422094
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Cl6HgRb2Sb
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Cl6HgRb2Sb
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A6B2CD
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data/MD/7183/MD_1032813695087579176417183.json
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data/MD/8399/MD_2897085594300419852638399.json
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PO_1000632779060754064172897
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| 2025-04-16T21:14:40
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DS_soziqjohq6hm_0
| 1
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VASP
|
DFT-OptB88vdW
| -7.03159
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[] |
[] | null | 0
|
unknown
| -1.47876
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CO_2321862090483087616209151
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[
true,
true,
true
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ErOs2Ta
|
ErOs2Ta
|
A2BC
|
[
"Er",
"Os",
"Ta"
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[
0.25,
0.5,
0.25
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[
68,
73,
76,
76
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| 3
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0,
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0
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data/MD/7183/MD_1032813695087579176417183.json
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data/MD/2576/MD_3050741495766180158112576.json
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PO_1000614462188277899692048
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DS_soziqjohq6hm_0
| 1
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VASP
|
DFT-OptB88vdW
| -3.2852
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[] |
[] | null | 0
|
unknown
| -4.2495
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CO_5546073153742764191481473
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true,
true,
true
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Se2Tb
|
Se2Tb
|
A2B
|
[
"Se",
"Tb"
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[
0.6666666666666666,
0.3333333333333333
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[
65,
34,
34
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| 2
| 0
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[
0,
0,
0
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[
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"jdft_3d-8-18-2021_55454",
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data/MD/7183/MD_1032813695087579176417183.json
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data/MD/7386/MD_1008625444079865188197386.json
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PO_1000640734913830203432142
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| 2025-04-16T16:43:28
|
DS_soziqjohq6hm_0
| 1
|
VASP
|
DFT-OptB88vdW
| -3.16308
|
[] |
[] | null | 0
|
unknown
| -1.73872
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CO_1143116862882780009991865
|
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[
2.12358,
2.9346822845653775,
2.535325
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] |
[
true,
true,
true
] |
MoNbNi6
|
MoNbNi6
|
A6BC
|
[
"Mo",
"Nb",
"Ni"
] |
[
0.125,
0.125,
0.75
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[
41,
28,
28,
28,
28,
28,
28,
42
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| 3
| 0
|
[
0,
0,
0
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[
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data/MD/7183/MD_1032813695087579176417183.json
|
data/MD/3573/MD_1177171120925757700283573.json
| null |
{"crys": "orthorhombic", "density": 9.267, "dimensionality": "3D-bulk", "ehull": 0.0, "formula": "NbNi6Mo", "jid": "JVASP-99402", "kpoint_length_unit": 40, "magmom_oszicar": 0.0, "magmom_outcar": 0.0, "nat": 8, "reference": "mp-1220426", "search": "-Mo-Nb-Ni", "spg": "25", "spg_number": "25", "spg_symbol": "Pmm2", "typ": "bulk", "xml_data_link": "<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-99402.xml target='_blank' >JVASP-99402</a>", "hash": "11771711209257577002835734703381455050378573762709914704074182325156141682900112053791429160064463556816053007644981874982210221402278573210133752940674730", "id": "MD_1177171120925757700283573"}
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PO_1000696899790125527655008
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| 2025-04-16T21:43:25
|
DS_soziqjohq6hm_0
| 1
|
VASP
|
DFT-TBmBJ
| -3.19777
|
[] |
[] | null | 0
|
unknown
| -3.67072
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CO_7168689441239786568296360
|
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0
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1.2875675
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] |
[
true,
true,
true
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Sc6Sn2
|
Sc3Sn
|
A3B
|
[
"Sc",
"Sn"
] |
[
0.75,
0.25
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[
21,
21,
21,
21,
21,
21,
50,
50
] | 8
| 2
| 0
|
[
0,
0,
0
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[
"cfid_3d-8-18-2021_17154",
"jdft_3d-8-18-2021_17154",
"jdft_3d-12-12-2022_17155"
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data/MD/7183/MD_1032813695087579176417183.json
|
data/MD/6471/MD_1055418386797508011206471.json
| null |
{"bulk_modulus_kv": 70.21, "crys": "hexagonal", "density": 4.69, "dimensionality": "3D-bulk", "ehull": 0.0095, "elastic_tensor": [[114.4, 51.3, 44.3, -0.0, 0.0, 0.0], [51.3, 114.4, 44.3, 0.0, -0.0, -0.0], [44.3, 44.3, 123.3, -0.0, 0.0, 0.0], [-0.0, 0.0, -0.0, 31.5, 0.0, -0.0], [0.0, -0.0, 0.0, 0.0, 43.6, 0.0], [0.0, -0.0, 0.0, -0.0, 0.0, 43.6]], "epsx": 148.8231, "epsy": 148.8232, "epsz": 114.4663, "formula": "Sc3Sn", "jid": "JVASP-100617", "kpoint_length_unit": 45, "magmom_oszicar": 2.721, "magmom_outcar": 1.802, "mbj_bandgap": 0.0, "mepsx": 227.891, "mepsy": 220.7094, "mepsz": 203.7316, "nat": 8, "poisson": 0.27, "reference": "mp-1186976", "search": "-Sc-Sn", "shear_modulus_gv": 37.89, "spg": "194", "spg_number": "194", "spg_symbol": "P6_3/mmc", "typ": "bulk", "xml_data_link": "<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-100617.xml target='_blank' >JVASP-100617</a>", "hash": "10554183867975080112064710543887487497278672603589012487325934567744556569911133178754383125351118121151194494899462894496546723688884261812951623108921970", "id": "MD_1055418386797508011206471"}
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PO_1000611889559501526067178
|
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| 2025-04-16T22:03:29
|
DS_soziqjohq6hm_0
| 1
|
VASP
|
DFT-OptB88vdW
| -3.91235
|
[] |
[] | null | 0
|
unknown
| -5.05584
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CO_1212954810508820315673047
|
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[
13.220430453416993,
5.626715407243266,
1.613294728107132
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] |
[
true,
true,
true
] |
CoO4Te
|
CoO4Te
|
A4BC
|
[
"Co",
"O",
"Te"
] |
[
0.16666666666666666,
0.6666666666666666,
0.16666666666666666
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[
27,
52,
8,
8,
8,
8
] | 6
| 3
| 0
|
[
0,
0,
0
] |
[
"cfid_3d-8-18-2021_8813",
"jdft_3d-8-18-2021_8813",
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] | null |
data/MD/7183/MD_1032813695087579176417183.json
|
data/MD/4750/MD_4489682106980360148974750.json
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PO_1000646648926678075938541
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| 2025-04-16T21:38:17
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DS_soziqjohq6hm_0
| 1
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VASP
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DFT-TBmBJ
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[] |
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unknown
| -14.94505
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CO_8712394689465303299918360
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true
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NpO3Rb
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NpO3Rb
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A3BC
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[
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data/MD/7183/MD_1032813695087579176417183.json
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data/MD/8974/MD_1399959921272829615538974.json
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PO_1000608821818221666618737
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DS_soziqjohq6hm_0
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VASP
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DFT-OptB88vdW
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[] | null | 0
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unknown
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CO_1240660097151419006565600
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CRu3Sc
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CRu3Sc
|
A3BC
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[
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[
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0.2
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data/MD/7183/MD_1032813695087579176417183.json
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data/MD/5419/MD_6575907907118547782325419.json
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PO_1000766839283660916435698
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DS_soziqjohq6hm_0
| 1
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VASP
|
DFT-OptB88vdW
| 1.21292
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[] |
[] | null | 0
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unknown
| 0.13119
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CO_3203946715864775625930614
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[
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true
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BaCdIn
|
BaCdIn
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ABC
|
[
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"Cd",
"In"
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[
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0.3333333333333333
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[
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48,
49
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| 3
| 0
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[
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0
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[
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data/MD/7183/MD_1032813695087579176417183.json
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data/MD/8434/MD_4071878042930632245798434.json
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PO_1000731915639553671685542
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DS_soziqjohq6hm_0
| 1
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VASP
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DFT-OptB88vdW
| -5.38242
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[] |
[] | null | 0
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unknown
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CO_7958576943337516593573061
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[
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BaFe2NdO6
|
BaFe2NdO6
|
A6B2CD
|
[
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[
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0.6
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[
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60,
26,
26,
8,
8,
8,
8,
8,
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| 4
| 0
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[
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0
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[
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data/MD/7183/MD_1032813695087579176417183.json
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data/MD/8503/MD_5199664477784635134538503.json
| null |
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PO_1000828696658458198952456
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| 2025-04-16T16:29:01
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DS_soziqjohq6hm_0
| 1
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VASP
|
DFT-OptB88vdW
| -4.89155
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[] |
[] | null | 0
|
unknown
| -13.104
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CO_9313898526297404456621942
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true,
true,
true
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Cl2Li2N2Ti2
|
ClLiNTi
|
ABCD
|
[
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[
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0.25
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data/MD/7183/MD_1032813695087579176417183.json
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data/MD/4532/MD_1043994616581878134714532.json
| null |
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PO_1000849156276804846574902
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| 2025-04-16T18:44:52
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DS_soziqjohq6hm_0
| 1
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VASP
|
DFT-OptB88vdW
| -1.77676
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[] |
[] | null | 0
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unknown
| -1.39875
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CO_4276333254171611186393991
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[
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true
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CaS3Sn
|
CaS3Sn
|
A3BC
|
[
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[
0.2,
0.6,
0.2
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[
20,
50,
16,
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data/MD/7183/MD_1032813695087579176417183.json
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data/MD/7401/MD_1150249136097713337807401.json
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PO_1000892366447170976980232
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| 2025-04-16T19:02:23
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DS_soziqjohq6hm_0
| 1
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VASP
|
DFT-OptB88vdW
| -5.30134
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[] |
[] | null | 1.801
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unknown
| -55.9614
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CO_3692075430051283073497835
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[
true,
true,
true
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O14Sb4Tm4
|
O7Sb2Tm2
|
A7B2C2
|
[
"O",
"Sb",
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[
0.6363636363636364,
0.18181818181818182,
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8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
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| 3
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[
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data/MD/7183/MD_1032813695087579176417183.json
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data/MD/4718/MD_6943794233245025574674718.json
| null |
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PO_1000855715435693150592357
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| 2025-04-16T17:45:47
|
DS_soziqjohq6hm_0
| 1
|
VASP
|
DFT-OptB88vdW
| 0.2873
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[] |
[] | null | 0
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unknown
| -3.20032
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CO_8748537620982640667896208
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[
true,
true,
true
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Ag3Ca4Zn
|
Ag3Ca4Zn
|
A4B3C
|
[
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"Ca",
"Zn"
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[
0.375,
0.5,
0.125
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[
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20,
20,
30,
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47
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[
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data/MD/7183/MD_1032813695087579176417183.json
|
data/MD/1755/MD_3468892394118257867521755.json
| null |
{"crys": "orthorhombic", "density": 4.345, "dimensionality": "intercalated ion", "ehull": 0.0, "formula": "Ca4ZnAg3", "jid": "JVASP-110274", "kpoint_length_unit": 50, "magmom_oszicar": 0.0, "magmom_outcar": 0.0, "nat": 8, "reference": "mp-1227017", "search": "-Ag-Ca-Zn", "spg": "25", "spg_number": "25", "spg_symbol": "Pmm2", "typ": "bulk", "xml_data_link": "<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-110274.xml target='_blank' >JVASP-110274</a>", "hash": "3468892394118257867521755567494486941464102265709720464522900130796716437018369048951732866664290019007241606446217619304676780401580107200917629715389677", "id": "MD_3468892394118257867521755"}
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PO_1000959587434409910210571
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| 2025-04-16T18:56:50
|
DS_soziqjohq6hm_0
| 1
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VASP
|
DFT-OptB88vdW
| -1.0628
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[] |
[] | null | 0
|
unknown
| 0.6069
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CO_7946511333103845269893576
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[
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true
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NaPdS
|
NaPdS
|
ABC
|
[
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"Pd",
"S"
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[
0.3333333333333333,
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0.3333333333333333
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[
11,
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[
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data/MD/7183/MD_1032813695087579176417183.json
|
data/MD/9703/MD_7869722143590699744999703.json
| null |
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PO_1000919868653418173673110
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| 2025-04-16T15:43:48
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DS_soziqjohq6hm_0
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VASP
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DFT-OptB88vdW
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unknown
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CO_1181708436759424709864531
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Ba2P20
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BaP10
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A10B
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data/MD/7183/MD_1032813695087579176417183.json
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data/MD/3439/MD_2540846660261497123543439.json
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PO_1000916310092729407048113
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DS_soziqjohq6hm_0
| 1
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VASP
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DFT-OptB88vdW
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[] |
[] | null | 0
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unknown
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CO_1017511291890780078962651
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Cr2O12Ta4
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CrO6Ta2
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A6B2C
|
[
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data/MD/7183/MD_1032813695087579176417183.json
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data/MD/7697/MD_7648022511852040323537697.json
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PO_1000901443019764489614315
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| 2025-04-16T17:35:49
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DS_soziqjohq6hm_0
| 1
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VASP
|
DFT-OptB88vdW
| -0.80646
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[] |
[] | null | 0
|
unknown
| 1.97655
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CO_6959301244084329410000317
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[
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true
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HPdRb
|
HPdRb
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ABC
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[
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[
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[
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[
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data/MD/7183/MD_1032813695087579176417183.json
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data/MD/7183/MD_8680371307514161680867183.json
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PO_1000989400672048625183538
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| 2025-04-16T15:43:19
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DS_soziqjohq6hm_0
| 1
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VASP
|
DFT-TBmBJ
| -3.93118
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[] |
[] | null | 0
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unknown
| -10.9576
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CO_9114473657009065030743313
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[
true,
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true
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Co2CuLiO6
|
Co2CuLiO6
|
A6B2CD
|
[
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[
0.2,
0.1,
0.1,
0.6
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[
3,
27,
27,
29,
8,
8,
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8,
8
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| 4
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[
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0
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[
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data/MD/7183/MD_1032813695087579176417183.json
|
data/MD/3989/MD_5771170055262242476913989.json
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PO_1000924314798718923125895
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| 2025-04-16T20:24:05
|
DS_soziqjohq6hm_0
| 1
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VASP
|
DFT-OptB88vdW
| -6.07388
|
[] |
[] | null | 0
|
unknown
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CO_3020236327680759552869112
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B8Er2Ir8
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B4ErIr4
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A4B4C
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[
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data/MD/7183/MD_1032813695087579176417183.json
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data/MD/6832/MD_1294909518927332206546832.json
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PO_1000924304356454537405058
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DS_soziqjohq6hm_0
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VASP
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DFT-OptB88vdW
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[] |
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unknown
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CO_3287777557927617482130625
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true
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Al6Ca4O12Te
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Al6Ca4O12Te
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A12B6C4D
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[
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data/MD/7183/MD_1032813695087579176417183.json
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data/MD/2551/MD_1317784714723878524522551.json
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PO_1000943356369494298516210
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DS_soziqjohq6hm_0
| 1
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VASP
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DFT-OptB88vdW
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[] |
[] | null | 0
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unknown
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CO_5774707816986082199296294
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Ce2O6U
|
Ce2O6U
|
A6B2C
|
[
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[
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92,
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| 3
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0
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[
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data/MD/7183/MD_1032813695087579176417183.json
|
data/MD/9375/MD_5592515545205172738669375.json
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PO_1000955791253254982875309
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|
DS_soziqjohq6hm_0
| 1
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VASP
|
DFT-OptB88vdW
| -3.86672
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[] |
[] | null | 0
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unknown
| -1.7156
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CO_8466391631169587728337668
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[
true,
true,
true
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SbY
|
SbY
|
AB
|
[
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[
0.5,
0.5
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[
39,
51
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| 2
| 0
|
[
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0,
0
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[
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data/MD/7183/MD_1032813695087579176417183.json
|
data/MD/6287/MD_4934335758298225199436287.json
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PO_1000988535940328950184568
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DS_soziqjohq6hm_0
| 1
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VASP
|
DFT-OptB88vdW
| -0.54194
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[] |
[] | null | 0
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unknown
| -1.23228
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CO_1455728554834442740079475
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BaMgSe
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BaMgSe
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ABC
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[
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[
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data/MD/7183/MD_1032813695087579176417183.json
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data/MD/2990/MD_1263426331814268399762990.json
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Hf2N2O
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A2B2C
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DS_soziqjohq6hm_0
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DFT-OptB88vdW
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Au2I4
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AuI2
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A2B
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DS_soziqjohq6hm_0
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VASP
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DFT-OptB88vdW
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CO_7929512280416118412970169
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BeCrFe2
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BeCrFe2
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A2BC
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DS_soziqjohq6hm_0
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VASP
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DFT-OptB88vdW
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unknown
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La2NiSn4
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La2NiSn4
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A4B2C
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data/MD/7183/MD_1032813695087579176417183.json
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data/MD/9721/MD_5418943474291524408399721.json
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PO_1001101093361667868205173
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DS_soziqjohq6hm_0
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VASP
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DFT-OptB88vdW
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unknown
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PdSbYb
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PdSbYb
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ABC
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data/MD/7183/MD_1032813695087579176417183.json
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data/MD/3111/MD_4984602473489593855403111.json
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PO_1001153582322749622934107
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DS_soziqjohq6hm_0
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VASP
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DFT-OptB88vdW
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unknown
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CO_4830378860222699893190040
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AuPu3
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AuPu3
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A3B
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[
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[
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0.75
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[
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data/MD/7183/MD_1032813695087579176417183.json
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data/MD/9410/MD_1013652095140091891569410.json
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PO_1001257315764084464242243
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DS_soziqjohq6hm_0
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VASP
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DFT-OptB88vdW
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Ag6Sm2
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Ag3Sm
|
A3B
|
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data/MD/7183/MD_1032813695087579176417183.json
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data/MD/4646/MD_2112001368591862295894646.json
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PO_1001271724916416999338716
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DS_soziqjohq6hm_0
| 1
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VASP
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DFT-OptB88vdW
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[] |
[] | null | 0
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unknown
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CO_1142331079390410387980535
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Pr2S6
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PrS3
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A3B
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data/MD/4712/MD_1009661709025544190694712.json
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PO_1001229264898471208615530
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DS_soziqjohq6hm_0
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VASP
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DFT-TBmBJ
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unknown
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Br2Zr2
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BrZr
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AB
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data/MD/0829/MD_2041633633249441523330829.json
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DS_soziqjohq6hm_0
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VASP
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DFT-OptB88vdW
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unknown
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AB
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PO_1001295655261712283105692
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| 2025-04-16T18:54:58
|
DS_soziqjohq6hm_0
| 1
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VASP
|
DFT-OptB88vdW
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unknown
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CO_1304909022774928408969652
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SeU
|
SeU
|
AB
|
[
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data/MD/7183/MD_1032813695087579176417183.json
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data/MD/9164/MD_1057587264971501135739164.json
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|
End of preview. Expand
in Data Studio
Cite this dataset
Choudhary, K., Garrity, K. F., Reid, A. C. E., DeCost, B., Biacchi, A. J., Walker, A. R. H., Trautt, Z., Hattrick-Simpers, J., Kusne, A. G., Centrone, A., Davydov, A., Jiang, J., Pachter, R., Cheon, G., Reed, E., Agrawal, A., Qian, X., Sharma, V., Zhuang, H., Kalinin, S. V., Sumpter, B. G., Pilania, G., Acar, P., Mandal, S., Haule, K., Vanderbilt, D., Rabe, K., and Tavazza, F. JARVIS DFT 3D 8 18 2021. ColabFit, 2023. https://doi.org/10.60732/a9dd64f6
Cite this dataset
Choudhary, K., Garrity, K. F., Reid, A. C. E., DeCost, B., Biacchi, A. J., Walker, A. R. H., Trautt, Z., Hattrick-Simpers, J., Kusne, A. G., Centrone, A., Davydov, A., Jiang, J., Pachter, R., Cheon, G., Reed, E., Agrawal, A., Qian, X., Sharma, V., Zhuang, H., Kalinin, S. V., Sumpter, B. G., Pilania, G., Acar, P., Mandal, S., Haule, K., Vanderbilt, D., Rabe, K., and Tavazza, F. JARVIS DFT 3D 8 18 2021. ColabFit, 2023. https://doi.org/10.60732/a9dd64f6This 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_soziqjohq6hm_0
Visit the ColabFit Exchange to search additional datasets by author, description, element content and more.
https://materials.colabfit.org
Dataset Name
JARVIS DFT 3D 8 18 2021
Description
The JARVIS_DFT_3D_8_18_2021 dataset is part of the joint automated repository for various integrated simulations (JARVIS) DFT database. This subset contains configurations of 3D materials. JARVIS is a set of tools and datasets built to meet current materials design challenges.
Dataset authors
Kamal Choudhary, Kevin F. Garrity, Andrew C. E. Reid, Brian DeCost, Adam J. Biacchi, Angela R. Hight Walker, Zachary Trautt, Jason Hattrick-Simpers, A. Gilad Kusne, Andrea Centrone, Albert Davydov, Jie Jiang, Ruth Pachter, Gowoon Cheon, Evan Reed, Ankit Agrawal, Xiaofeng Qian, Vinit Sharma, Houlong Zhuang, Sergei V. Kalinin, Bobby G. Sumpter, Ghanshyam Pilania, Pinar Acar, Subhasish Mandal, Kristjan Haule, David Vanderbilt, Karin Rabe, Francesca Tavazza
Publication
https://doi.org/10.1038/s41524-020-00440-1
Original data link
https://doi.org/10.6084/m9.figshare.6815699
License
unknown
Number of unique molecular configurations
47036
Number of atoms
465994
Elements included
Ac, Ag, Al, Ar, As, Au, B, Ba, Be, Bi, Br, C, Ca, Cd, Ce, Cl, Co, Cr, Cs, Cu, Dy, Er, Eu, F, Fe, Ga, Gd, Ge, H, He, Hf, Hg, Ho, I, In, Ir, K, Kr, La, Li, Lu, Mg, Mn, Mo, N, Na, Nb, Nd, Ne, Ni, Np, O, Os, P, Pa, Pb, Pd, Pm, Pr, Pt, Pu, Rb, Re, Rh, Ru, S, Sb, Sc, Se, Si, Sm, Sn, Sr, Ta, Tb, Tc, Te, Th, Ti, Tl, Tm, U, V, W, Xe, Y, Yb, Zn, Zr
Properties included
energy, formation 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:
40.5 MB
Size of the auto-converted Parquet files:
40.5 MB
Number of rows:
56,628