colabfit/JARVIS_DFT_3D_8_18_2021 · Datasets at Hugging Face

PO_1000041704794744037044088

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2025-04-16T15:41:55

DS_soziqjohq6hm_0

1

VASP

DFT-TBmBJ

-1.41504

[]

null

0

unknown

3.0498

null

CO_2413812648926537249335318

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[ [ 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

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"}

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PO_1000006801203853803160382

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2025-04-16T16:20:54

DS_soziqjohq6hm_0

1

VASP

DFT-OptB88vdW

-2.39656

[]

null

0

unknown

5.30634

null

CO_1133457607365986761093041

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[ [ 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

ABC

[ "B", "Ba", "N" ]

[ 0.3333333333333333, 0.3333333333333333, 0.3333333333333333 ]

[ 56, 5, 7 ]

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"}

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PO_1000249689758198469945916

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2025-04-16T21:43:16

DS_soziqjohq6hm_0

1

VASP

DFT-OptB88vdW

-5.35466

[]

null

0

unknown

-14.14455

null

CO_1019882949196975950088888

10198829491969759500888882384959216401227928736411397898733561258593501000544782116210562918722408874962705768477172120001606501204374958456839998707604912

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[ [ 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

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"}

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PO_1000274914892111374981265

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2025-04-16T21:51:00

DS_soziqjohq6hm_0

1

VASP

DFT-OptB88vdW

-2.01041

[]

null

0

unknown

0.0634

null

CO_1282154804975342922178831

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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

AB

[ "Nd", "Tb" ]

[ 0.5, 0.5 ]

[ 65, 60 ]

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"}

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PO_1000247463898388144900897

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2025-04-16T16:32:54

DS_soziqjohq6hm_0

1

VASP

DFT-TBmBJ

-3.60874

[]

null

0

unknown

-2.47704

null

CO_1235920918015884496779692

12359209180158844967796925786733459498714473907647797604423828769824133219172768759255899373182050571751793468343760165556685860713395622395505928674182625

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[ [ 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

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"}

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PO_1000286099593998189895792

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2025-04-16T20:07:31

DS_soziqjohq6hm_0

1

VASP

DFT-OptB88vdW

-1.63517

[]

null

0

unknown

7.11416

null

CO_5489902696950809783150549

5489902696950809783150549350683236258619374714547858250833094224408891027670363241429203024856942867934516765790359484343997827529538959387600200026399827

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[ [ 7.408481486, 0, 0 ], [ 0, 7.408481486, 0 ], [ 0, 0, 10.58354498 ] ]

[ [ 0, 0, 9.181287149116644 ], [ 0, 0, 1.4022528508833565 ] ]

[ true, true, true ]

AsHf

AB

[ "As", "Hf" ]

[ 0.5, 0.5 ]

[ 72, 33 ]

2

0

[ 0, 0, 0 ]

[ "cfid_3d-8-18-2021_50108", "jdft_3d-8-18-2021_50108", "jdft_3d-12-12-2022_50116" ]

null

data/MD/7183/MD_1032813695087579176417183.json

data/MD/2073/MD_1035576154693297411092073.json

null

{"crys": "tetragonal", "density": 0.724, "dimensionality": "0D-bulk", "ehull": 4.5637, "epsx": 1.8124, "epsy": 1.8124, "epsz": 4.0813, "formula": "HfAs", "jid": "JVASP-115077", "kpoint_length_unit": 30, "magmom_oszicar": 0.962, "magmom_outcar": -0.391, "nat": 2, "reference": "JQE-494520", "search": "-As-Hf", "spg": "99", "spg_number": "99", "spg_symbol": "P4mm", "typ": "bulk", "xml_data_link": "<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-115077.xml target='_blank' >JVASP-115077</a>", "hash": "10355761546932974110920730748134748980209992222445204302824653541562831540950216782582168023473877247251845105880211539010311909134740031277146914339467333", "id": "MD_1035576154693297411092073"}

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PO_1000197668913255886975457

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2025-04-16T17:44:43

DS_soziqjohq6hm_0

1

VASP

DFT-OptB88vdW

-3.87888

[]

null

0

unknown

-1.7373

null

CO_3981275561244208629128245

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[ [ 4.989142016197892, 3.3643775e-9, 0 ], [ -2.4945715022703387, 4.320722724946961, 0 ], [ 0, 0, 3.867633539118205 ] ]

[ [ -0.000002494569976012523, 2.880481440239986, 0 ], [ 2.494572494569976, 1.4402385597600138, 0 ], [ 0, 0, 0 ], [ 2.494570000000328, 2.9064778569318186, 1.933815 ], [ 1.2247701851206525, 0.7071210715338064, 1.933815 ], [ 3.764369814879072, 0.7071210715343448, 1.933815 ] ]

[ true, true, true ]

AlCo4Tm

A4BC

[ "Al", "Co", "Tm" ]

[ 0.16666666666666666, 0.6666666666666666, 0.16666666666666666 ]

[ 69, 13, 27, 27, 27, 27 ]

6

3

0

[ 0, 0, 0 ]

[ "cfid_3d-8-18-2021_15391", "jdft_3d-8-18-2021_15391", "jdft_3d-12-12-2022_15392" ]

null

data/MD/7183/MD_1032813695087579176417183.json

data/MD/6792/MD_8510222238182799094076792.json

null

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PO_1000114612693782122532069

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2025-04-16T16:32:15

DS_soziqjohq6hm_0

1

VASP

DFT-OptB88vdW

-4.74443

[]

null

0

unknown

-20.00205

null

CO_5344802071056318913855383

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[ true, true, true ]

Co2O5Yb2

A5B2C2

[ "Co", "O", "Yb" ]

[ 0.2222222222222222, 0.5555555555555556, 0.2222222222222222 ]

[ 70, 70, 27, 27, 8, 8, 8, 8, 8 ]

9

3

0

[ 0, 0, 0 ]

[ "cfid_3d-8-18-2021_37693", "jdft_3d-8-18-2021_37693", "jdft_3d-12-12-2022_37700" ]

null

data/MD/7183/MD_1032813695087579176417183.json

data/MD/6319/MD_1165076692468645099546319.json

null

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PO_1000172709673434799065319

10001727096734347990653191177754970916105527296341202779595863037343533447968901358025844707454885731734956474711004131780246881388034742869243034641673848

2025-04-16T18:07:53

DS_soziqjohq6hm_0

1

VASP

DFT-OptB88vdW

-4.5709

[]

null

0

unknown

-17.5488

null

CO_7823021366704706374693207

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[ true, true, true ]

CeS4Sm3

A4B3C

[ "Ce", "S", "Sm" ]

[ 0.125, 0.5, 0.375 ]

[ 58, 62, 62, 62, 16, 16, 16, 16 ]

8

3

0

[ 0, 0, 0 ]

[ "cfid_3d-8-18-2021_20225", "jdft_3d-8-18-2021_20225", "jdft_3d-12-12-2022_20226" ]

null

data/MD/7183/MD_1032813695087579176417183.json

data/MD/1036/MD_1151655039981924951361036.json

null

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PO_1000362103983572282083546

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2025-04-16T16:55:35

DS_soziqjohq6hm_0

1

VASP

DFT-OptB88vdW

1.47135

[]

null

0

unknown

-0.09292

null

CO_2898409803576738300310234

2898409803576738300310234231931221006304312124356062114520788516090430400491864957891076646507877183364652913079240543193133958308694417917215170832999957

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[ [ 0, 0, 0 ], [ 4.7797, 4.7797, 4.7797 ], [ 2.38985, 2.38985, 2.38985 ], [ 7.16955, 7.16955, 7.16955 ] ]

[ true, true, true ]

HgRb3

A3B

[ "Hg", "Rb" ]

[ 0.25, 0.75 ]

[ 37, 37, 37, 80 ]

4

2

0

[ 0, 0, 0 ]

[ "cfid_3d-8-18-2021_36293", "jdft_3d-8-18-2021_36293", "jdft_3d-12-12-2022_36299" ]

null

data/MD/7183/MD_1032813695087579176417183.json

data/MD/0095/MD_5572698995937697937310095.json

null

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PO_1000472287786710821183354

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2025-04-16T18:16:44

DS_soziqjohq6hm_0

1

VASP

DFT-TBmBJ

-0.85353

[]

null

0

unknown

-1.3058

null

CO_1060520722913105499632496

1060520722913105499632496109537710261154081428669514594856816974013432735022623211524311298133200256290973105793367221245236911618094192037613812485002384

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[ true, true, true ]

LuSmTl2

A2BC

[ "Lu", "Sm", "Tl" ]

[ 0.25, 0.25, 0.5 ]

[ 62, 71, 81, 81 ]

4

3

0

[ 0, 0, 0 ]

[ "cfid_3d-8-18-2021_35458", "jdft_3d-8-18-2021_35458", "jdft_3d-12-12-2022_35464" ]

null

data/MD/7183/MD_1032813695087579176417183.json

data/MD/6665/MD_3157448445952976790646665.json

null

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PO_1000423042878236687019377

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2025-04-16T17:36:02

DS_soziqjohq6hm_0

1

VASP

DFT-OptB88vdW

-3.51902

[]

null

0

unknown

-0.65163

null

CO_2866762107784368623410411

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[ true, true, true ]

Cr3Te4

A4B3

[ "Cr", "Te" ]

[ 0.42857142857142855, 0.5714285714285714 ]

[ 24, 24, 24, 52, 52, 52, 52 ]

7

2

0

[ 0, 0, 0 ]

[ "cfid_3d-8-18-2021_38256", "jdft_3d-8-18-2021_38256", "jdft_3d-12-12-2022_38263" ]

null

data/MD/7183/MD_1032813695087579176417183.json

data/MD/2702/MD_1230743983194698430972702.json

null

{"crys": "trigonal", "density": 6.392, "dimensionality": "2D-bulk", "efg": [["Cr", "b", "1.33", "-0.002", "0.0", "-0.002", "1.311", "-0.031", "0.0", "-0.031", "-2.641"], ["Cr", "c", "-3.848", "-0.002", "-0.0", "-0.002", "-3.843", "0.118", "-0.0", "0.118", "7.691"], ["Te", "d", "6.969", "-0.0", "0.0", "-0.0", "7.054", "-0.106", "0.0", "-0.106", "-14.023"]], "ehull": 0.0654, "epsx": 184.5395, "epsy": 184.6272, "epsz": 154.8812, "exfoliation_energy": 55.66, "formula": "Cr3Te4", "icsd": "626873", "jid": "JVASP-29611", "kpoint_length_unit": 60, "magmom_oszicar": 9.958, "magmom_outcar": 9.277999999999999, "max_efg": 14.023, "nat": 7, "raw_files": ["OPT-LOPTICS,JVASP-29611.zip,https://ndownloader.figshare.com/files/24286025", "OPT-Bandst,JVASP-29611.zip,https://ndownloader.figshare.com/files/23872823", "DFT-SCF,JVASP-29611.zip,https://ndownloader.figshare.com/files/23325659"], "reference": "mp-570122", "search": "-Cr-Te", "spg": "164", "spg_number": "164", "spg_symbol": "P-3m1", "typ": "bulk", "xml_data_link": "<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-29611.xml target='_blank' >JVASP-29611</a>", "hash": "12307439831946984309727021904384953721956425659839552938423612188794207779006794557205492951226156345170241226002441291039783425015967078443218820668618903", "id": "MD_1230743983194698430972702"}

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PO_1000569232255310225570162

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2025-04-16T15:44:31

DS_soziqjohq6hm_0

1

VASP

DFT-TBmBJ

-3.15919

[]

null

0

unknown

-18.8116

null

CO_1212072799428808776067003

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[ true, true, true ]

Eu4I4O2

Eu2I2O

A2B2C

[ "Eu", "I", "O" ]

[ 0.4, 0.4, 0.2 ]

[ 63, 63, 63, 63, 53, 53, 53, 53, 8, 8 ]

10

3

0

[ 0, 0, 0 ]

[ "cfid_3d-8-18-2021_242", "jdft_3d-8-18-2021_242", "jdft_3d-12-12-2022_242" ]

null

data/MD/7183/MD_1032813695087579176417183.json

data/MD/1826/MD_8280292492817620188131826.json

null

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PO_1000583698668817612672476

1000583698668817612672476796205500451872738719609795388491758742484044721210754263053185470410605093867204212030270594321948713561325276539738029731925300

2025-04-16T21:56:50

DS_soziqjohq6hm_0

1

VASP

DFT-OptB88vdW

-4.75591

[]

null

0

unknown

-9.024

null

CO_7392231440480313657662303

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[ true, true, true ]

B6Co14Sm4

B3Co7Sm2

A7B3C2

[ "B", "Co", "Sm" ]

[ 0.25, 0.5833333333333334, 0.16666666666666666 ]

[ 62, 62, 62, 62, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 5, 5, 5, 5, 5, 5 ]

24

3

0

[ 0, 0, 0 ]

[ "cfid_3d-8-18-2021_749", "jdft_3d-8-18-2021_749", "jdft_3d-12-12-2022_749" ]

null

data/MD/7183/MD_1032813695087579176417183.json

data/MD/9428/MD_1748278049066268316579428.json

null

{"crys": "hexagonal", "density": 8.735, "dimensionality": "3D-bulk", "ehull": 0.0, "formula": "Sm2Co7B3", "icsd": "75904,613300,613292", "jid": "JVASP-98505", "kpoint_length_unit": 50, "magmom_oszicar": 6.492, "magmom_outcar": 6.741999999999999, "nat": 24, "reference": "mp-505207", "search": "-B-Co-Sm", "spg": "191", "spg_number": "191", "spg_symbol": "P6/mmm", "typ": "bulk", "xml_data_link": "<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-98505.xml target='_blank' >JVASP-98505</a>", "hash": "1748278049066268316579428131792376033500038427153201823523501586820187207269640656827407337309873258850731017135862551069141273860096703940438690946189548", "id": "MD_1748278049066268316579428"}

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PO_1000648251340966192529983

1000648251340966192529983525630684126761166549170753909428737045895717397527709770453674801444201680108542092698244706937561515032751862707621174910277046

2025-04-16T17:08:55

DS_soziqjohq6hm_0

1

VASP

DFT-OptB88vdW

-1.03226

[]

null

0

unknown

-12.1221

null

CO_1337186596960458252422094

13371865969604582524220947529270500884356947099366160971690853042189523678536094362545456666574320775628402443724950376298901000117885260534002088081032734

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[ true, true, true ]

Cl6HgRb2Sb

A6B2CD

[ "Cl", "Hg", "Rb", "Sb" ]

[ 0.6, 0.1, 0.2, 0.1 ]

[ 37, 37, 80, 51, 17, 17, 17, 17, 17, 17 ]

10

4

0

[ 0, 0, 0 ]

[ "cfid_3d-8-18-2021_18081", "jdft_3d-8-18-2021_18081", "jdft_3d-12-12-2022_18082" ]

null

data/MD/7183/MD_1032813695087579176417183.json

data/MD/8399/MD_2897085594300419852638399.json

null

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PO_1000632779060754064172897

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2025-04-16T21:14:40

DS_soziqjohq6hm_0

1

VASP

DFT-OptB88vdW

-7.03159

[]

null

0

unknown

-1.47876

null

CO_2321862090483087616209151

2321862090483087616209151318988891644234746995572309039885400315827862379315828857106914494730380074474054945695690490523250248130144706183642144515931095

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[ true, true, true ]

ErOs2Ta

A2BC

[ "Er", "Os", "Ta" ]

[ 0.25, 0.5, 0.25 ]

[ 68, 73, 76, 76 ]

4

3

0

[ 0, 0, 0 ]

[ "cfid_3d-8-18-2021_29677", "jdft_3d-8-18-2021_29677", "jdft_3d-12-12-2022_29679" ]

null

data/MD/7183/MD_1032813695087579176417183.json

data/MD/2576/MD_3050741495766180158112576.json

null

{"bulk_modulus_kv": 216.87, "crys": "cubic", "density": 17.326, "dimensionality": "3D-bulk", "ehull": 0.0165, "elastic_tensor": [[378.0, 136.3, 136.3, 0.0, 0.0, -0.0], [136.3, 378.0, 136.3, -0.0, -0.0, -0.0], [136.3, 136.3, 378.0, 0.0, -0.0, 0.0], [0.0, -0.0, 0.0, 80.2, -0.0, -0.0], [0.0, -0.0, -0.0, -0.0, 80.2, -0.0], [-0.0, -0.0, 0.0, -0.0, -0.0, 80.2]], "epsx": 159.9651, "epsy": 159.9693, "epsz": 159.9659, "formula": "ErTaOs2", "jid": "JVASP-40123", "kpoint_length_unit": 45, "magmom_oszicar": 0.0, "magmom_outcar": 0.0, "mbj_bandgap": 0.0, "mepsx": 274.5946, "mepsy": 274.6464, "mepsz": 274.619, "modes": [-0.05, -0.05, -0.05, 80.34, 116.04, 127.24, 127.32, 127.63, 131.52, 149.59, 156.64, 174.64, 186.48, 208.4], "nat": 4, "poisson": 0.31, "raw_files": ["FD-ELAST,JVASP-40123.zip,https://ndownloader.figshare.com/files/23052455", "OPT-LOPTICS,JVASP-40123.zip,https://ndownloader.figshare.com/files/24300767", "OPT-Bandst,JVASP-40123.zip,https://ndownloader.figshare.com/files/23913635", "TBMBJ,JVASP-40123.zip,https://ndownloader.figshare.com/files/23663525"], "reference": "mp-866299", "search": "-Er-Os-Ta", "shear_modulus_gv": 96.46, "spg": "225", "spg_number": "225", "spg_symbol": "Fm-3m", "spillage": 0.51, "typ": "bulk", "xml_data_link": "<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-40123.xml target='_blank' >JVASP-40123</a>", "hash": "3050741495766180158112576044546009709204230232818967046579631800990275331414467933982336732478050412730427480079211216202741589337064347607775024115524944", "id": "MD_3050741495766180158112576"}

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PO_1000614462188277899692048

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2025-04-16T19:00:56

DS_soziqjohq6hm_0

1

VASP

DFT-OptB88vdW

-3.2852

[]

null

0

unknown

-4.2495

null

CO_5546073153742764191481473

5546073153742764191481473188628611291651319898320545797287083819199032007932546865961229944039394294983243110291492204644874246939849067833681315267483633

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[ true, true, true ]

Se2Tb

A2B

[ "Se", "Tb" ]

[ 0.6666666666666666, 0.3333333333333333 ]

[ 65, 34, 34 ]

3

2

0

[ 0, 0, 0 ]

[ "cfid_3d-8-18-2021_55454", "jdft_3d-8-18-2021_55454", "jdft_3d-12-12-2022_55459" ]

null

data/MD/7183/MD_1032813695087579176417183.json

data/MD/7386/MD_1008625444079865188197386.json

null

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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

null

CO_1143116862882780009991865

11431168628827800099918656332148346910614711326978909623409727257086137159360407564433026997577837128410086979023941666866728926949699036677873944919583092

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[ [ 4.247157749202141, 0, 3e-16 ], [ 7e-16, 4.501442742773215, 3e-16 ], [ 0, 0, 5.070650831548766 ] ]

[ [ 0, 1.5511717802636693, 0 ], [ 0, 1.49941590372115, 2.535325 ], [ 2.12358, 3.056984169406114, 0 ], [ 2.12358, 0.709795739998505, 3.7786579343268265 ], [ 2.12358, 0.709795739998505, 1.2919920656731725 ], [ 0, 3.7719444369433557, 3.7723232263058946 ], [ 0, 3.7719444369433557, 1.298326773694104 ], [ 2.12358, 2.9346822845653775, 2.535325 ] ]

[ true, true, true ]

MoNbNi6

A6BC

[ "Mo", "Nb", "Ni" ]

[ 0.125, 0.125, 0.75 ]

[ 41, 28, 28, 28, 28, 28, 28, 42 ]

8

3

0

[ 0, 0, 0 ]

[ "cfid_3d-8-18-2021_15958", "jdft_3d-8-18-2021_15958", "jdft_3d-12-12-2022_15959" ]

null

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

null

CO_7168689441239786568296360

716868944123978656829636047466535934049307038197550270263635839897350640397399130003966222757983405207346652890569042053913439411375714949596717968563711

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[ [ 6.34496856332426, -4.9009144e-9, 0 ], [ -3.1724837901593794, 5.4949050998116205, 0 ], [ 0, 0, 5.150267051978064 ] ]

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[ true, true, true ]

Sc6Sn2

Sc3Sn

A3B

[ "Sc", "Sn" ]

[ 0.75, 0.25 ]

[ 21, 21, 21, 21, 21, 21, 50, 50 ]

8

2

0

[ 0, 0, 0 ]

[ "cfid_3d-8-18-2021_17154", "jdft_3d-8-18-2021_17154", "jdft_3d-12-12-2022_17155" ]

null

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

null

CO_1212954810508820315673047

12129548105088203156730474468414805358398588444510760219233955399377293621977982926907031654475163794964073544682017867458695168209195620406821414053599162

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[ true, true, true ]

CoO4Te

A4BC

[ "Co", "O", "Te" ]

[ 0.16666666666666666, 0.6666666666666666, 0.16666666666666666 ]

[ 27, 52, 8, 8, 8, 8 ]

6

3

0

[ 0, 0, 0 ]

[ "cfid_3d-8-18-2021_8813", "jdft_3d-8-18-2021_8813", "jdft_3d-12-12-2022_8814" ]

null

data/MD/7183/MD_1032813695087579176417183.json

data/MD/4750/MD_4489682106980360148974750.json

null

{"bulk_modulus_kv": 86.66, "crys": "monoclinic", "density": 5.585, "dfpt_piezo_max_dielectric": 133.83990863, "dfpt_piezo_max_dielectric_electronic": 127.84833632, "dfpt_piezo_max_dielectric_ionic": 14.36584781, "dfpt_piezo_max_dij": 0.0, "dfpt_piezo_max_eij": 0.0, "dimensionality": "2D-bulk", "efg": [["Co", "e", "-71.146", "16.319", "10.088", "16.319", "38.096", "5.172", "10.088", "5.172", "33.051"], ["Te", "g", "13.213", "110.178", "67.289", "110.178", "-18.387", "-22.947", "67.289", "-22.947", "5.174"], ["O", "m", "-19.109", "-73.317", "-44.772", "-73.317", "24.54", "29.231", "-44.772", "29.231", "-5.431"], ["O", "n", "-94.61", "17.236", "10.542", "17.236", "23.805", "-45.786", "10.542", "-45.786", "70.805"]], "ehull": 0.2498, "elastic_tensor": [[9.2, 95.7, 357.1, -0.0, 125.3, 0.0], [95.7, 34.7, -22.6, 0.0, -9.5, -0.0], [357.1, -22.6, -124.4, 0.0, -50.9, -0.0], [-0.0, 0.0, 0.0, 33.7, 0.0, 24.5], [125.3, -9.5, -50.9, 0.0, -1.1, -0.0], [0.0, -0.0, -0.0, 24.5, -0.0, 53.5]], "epsx": 17.7877, "epsy": 50.5549, "epsz": 41.0013, "exfoliation_energy": 69.91, "formula": "CoTeO4", "jid": "JVASP-12174", "kpoint_length_unit": 20, "magmom_oszicar": 3.016, "magmom_outcar": 2.9230000000000005, "max_efg": 110.178, "max_ir_mode": 594.25, "min_ir_mode": -82.27, "modes": [-0.08, -0.02, 0.03, 81.86, 98.49, 150.99, 172.96, 271.27, 292.58, 314.32, 357.46, 390.99, 405.52, 465.53, 505.37, 522.96, 533.18, 590.05], "nat": 6, "poisson": 0.46, "raw_files": ["FD-ELAST,JVASP-12174.zip,https://ndownloader.figshare.com/files/22992455", "DFPT,JVASP-12174.zip,https://ndownloader.figshare.com/files/22947290", "OPT-LOPTICS,JVASP-12174.zip,https://ndownloader.figshare.com/files/24236294", "OPT-Bandst,JVASP-12174.zip,https://ndownloader.figshare.com/files/23780723", "DFT-SCF,JVASP-12174.zip,https://ndownloader.figshare.com/files/23190182"], "reference": "mp-771247", "search": "-Co-O-Te", "shear_modulus_gv": -16.83, "spg": "10", "spg_number": "10", "spg_symbol": "P2/m", "typ": "bulk", "xml_data_link": "<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-12174.xml target='_blank' >JVASP-12174</a>", "hash": "4489682106980360148974750894223532608023303372750979157503653389635430283700880947123509592001076050339699250448539125855901483310592438287837625177120429", "id": "MD_4489682106980360148974750"}

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PO_1000646648926678075938541

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2025-04-16T21:38:17

DS_soziqjohq6hm_0

1

VASP

DFT-TBmBJ

-6.4612

[]

null

0

unknown

-14.94505

null

CO_8712394689465303299918360

8712394689465303299918360156367991973008634696421035145266465309895055956877350440944195759318931408155616085693337385456152458050601264158519569152528128

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[ [ 4.320967602680209, 0, 0 ], [ 0, 4.320967602680209, 0 ], [ 0, 0, 4.320967602680209 ] ]

[ [ 0, 0, 0 ], [ 2.160485, 2.160485, 2.160485 ], [ 0, 2.160485, 2.160485 ], [ 2.160485, 2.160485, 0 ], [ 2.160485, 0, 2.160485 ] ]

[ true, true, true ]

NpO3Rb

A3BC

[ "Np", "O", "Rb" ]

[ 0.2, 0.6, 0.2 ]

[ 37, 93, 8, 8, 8 ]

5

3

0

[ 0, 0, 0 ]

[ "cfid_3d-8-18-2021_37492", "jdft_3d-8-18-2021_37492", "jdft_3d-12-12-2022_37499" ]

null

data/MD/7183/MD_1032813695087579176417183.json

data/MD/8974/MD_1399959921272829615538974.json

null

{"avg_elec_mass": 0.0, "avg_hole_mass": 0.0, "bulk_modulus_kv": 134.67, "crys": "cubic", "density": 7.625, "dimensionality": "intercalated ion", "effective_masses_300K": {"n": [0.0, 0.0, 0.0], "p": [0.0, 0.0, 0.0]}, "efg": [["Rb", "a", "-0.0", "0.0", "-0.0", "0.0", "0.0", "0.0", "-0.0", "0.0", "0.0"], ["Np", "b", "0.0", "-0.0", "0.0", "-0.0", "-0.0", "0.0", "0.0", "0.0", "-0.0"], ["O", "c", "11.445", "-0.0", "-0.0", "-0.0", "-5.722", "-0.0", "-0.0", "-0.0", "-5.722"]], "ehull": 0.0, "elastic_tensor": [[280.4, 61.8, 61.8, 0.0, -0.0, 0.0], [61.8, 280.4, 61.8, 0.0, 0.0, -0.0], [61.8, 61.8, 280.4, -0.0, 0.0, -0.0], [0.0, 0.0, -0.0, 56.8, 0.0, 0.0], [-0.0, 0.0, 0.0, 0.0, 56.8, 0.0], [0.0, -0.0, -0.0, 0.0, 0.0, 56.8]], "epsx": 26.9185, "epsy": 26.9185, "epsz": 26.9185, "formula": "RbNpO3", "jid": "JVASP-38305", "kpoint_length_unit": 30, "magmom_oszicar": 2.0, "magmom_outcar": 1.9680000000000002, "max_efg": 11.445, "mbj_bandgap": 0.0, "mepsx": 99.4279, "mepsy": 152.2226, "mepsz": 74.0835, "modes": [-0.03, -0.03, -0.03, 116.09, 235.46, 249.31, 397.39], "n-Seebeck": -45.580000000000005, "n-powerfact": 1392.04, "nat": 5, "ncond": 670055.35, "nkappa": 843962399999999.6, "p-Seebeck": -46.77, "p-powerfact": 1448.39, "pcond": 662080.74, "pkappa": 835837690000000.0, "poisson": 0.27, "raw_files": ["FD-ELAST,JVASP-38305.zip,https://ndownloader.figshare.com/files/23075294", "OPT-LOPTICS,JVASP-38305.zip,https://ndownloader.figshare.com/files/24296762", "OPT-Bandst,JVASP-38305.zip,https://ndownloader.figshare.com/files/23884727", "TBMBJ,JVASP-38305.zip,https://ndownloader.figshare.com/files/23663633", "DFT-SCF,JVASP-38305.zip,https://ndownloader.figshare.com/files/23361533"], "reference": "mp-975288", "search": "-Np-O-Rb", "shear_modulus_gv": 77.8, "spg": "221", "spg_number": "221", "spg_symbol": "Pm-3m", "typ": "bulk", "xml_data_link": "<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-38305.xml target='_blank' >JVASP-38305</a>", "hash": "139995992127282961553897482639576949353860268810624142447549603948325935296471975729585347878118588158315386569326183867346132360967212752187406564093537", "id": "MD_1399959921272829615538974"}

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PO_1000608821818221666618737

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2025-04-16T19:57:32

DS_soziqjohq6hm_0

1

VASP

DFT-OptB88vdW

-6.18274

[]

null

0

unknown

-1.4449

null

CO_1240660097151419006565600

12406600971514190065656007642911988458619916470594954257285716745029614823254862664995698418289343728378387696168580543395412576737089102026871032704631839

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[ [ 4.07850267171803, 0, 0 ], [ 0, 4.07850267171803, 0 ], [ 0, 0, 4.07850267171803 ] ]

[ [ 0, 0, 0 ], [ 0, 2.03925, 2.03925 ], [ 2.03925, 0, 2.03925 ], [ 2.03925, 2.03925, 0 ], [ 2.03925, 2.03925, 2.03925 ] ]

[ true, true, true ]

CRu3Sc

A3BC

[ "C", "Ru", "Sc" ]

[ 0.2, 0.6, 0.2 ]

[ 21, 44, 44, 44, 6 ]

5

3

0

[ 0, 0, 0 ]

[ "cfid_3d-8-18-2021_15242", "jdft_3d-8-18-2021_15242", "jdft_3d-12-12-2022_15243" ]

null

data/MD/7183/MD_1032813695087579176417183.json

data/MD/5419/MD_6575907907118547782325419.json

null

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PO_1000766839283660916435698

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2025-04-16T20:40:51

DS_soziqjohq6hm_0

1

VASP

DFT-OptB88vdW

1.21292

[]

null

0

unknown

0.13119

null

CO_3203946715864775625930614

320394671586477562593061460569017148575268654836651612445007169286847811874366962851048127123490362850117996402824166177631873947100409120086192063127775

9993508560185281572249239747265865415675193215496024662178140509934812412595322502810806946399015825895518589223825039753368145476861362067906080632184489

[ [ 0, 3.9544570502848844, 3.9544570502848844 ], [ 3.9544570502848844, 0, 3.9544570502848844 ], [ 3.9544570502848844, 3.9544570502848844, 0 ] ]

[ [ 5.93169, 5.93169, 5.93169 ], [ 0, 0, 0 ], [ 3.95446, 3.95446, 3.95446 ] ]

[ true, true, true ]

BaCdIn

ABC

[ "Ba", "Cd", "In" ]

[ 0.3333333333333333, 0.3333333333333333, 0.3333333333333333 ]

[ 56, 48, 49 ]

3

0

[ 0, 0, 0 ]

[ "cfid_3d-8-18-2021_5221", "jdft_3d-8-18-2021_5221", "jdft_3d-12-12-2022_5222" ]

null

data/MD/7183/MD_1032813695087579176417183.json

data/MD/8434/MD_4071878042930632245798434.json

null

{"crys": "cubic", "density": 4.895, "dimensionality": "intercalated ion", "ehull": 0.5249, "epsx": 97.425, "epsy": 97.425, "epsz": 97.425, "formula": "BaCdIn", "jid": "JVASP-66275", "kpoint_length_unit": 75, "magmom_oszicar": 0.0, "magmom_outcar": 0.0, "nat": 3, "raw_files": ["OPT-LOPTICS,JVASP-66275.zip,https://ndownloader.figshare.com/files/24892466", "OPT-Bandst,JVASP-66275.zip,https://ndownloader.figshare.com/files/23979662", "DFT-SCF,JVASP-66275.zip,https://ndownloader.figshare.com/files/23474786"], "reference": "auid-5ae5fb2106697a36", "search": "-Ba-Cd-In", "spg": "216", "spg_number": "216", "spg_symbol": "F-43m", "typ": "bulk", "xml_data_link": "<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-66275.xml target='_blank' >JVASP-66275</a>", "hash": "4071878042930632245798434148588855399138468016829363129621103910559690641580015940701547184339109893037305394246016741497153875392975285427934596460609033", "id": "MD_4071878042930632245798434"}

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PO_1000731915639553671685542

10007319156395536716855425623880273305917644829260182940943085147736490544432065527993217448641464779511473660205770335031145963266140511760447537799650401

2025-04-16T20:58:52

DS_soziqjohq6hm_0

1

VASP

DFT-OptB88vdW

-5.38242

[]

null

0

unknown

-23.5808

null

CO_7958576943337516593573061

7958576943337516593573061549471429571268376644864963663825054334362987952534783307516738635680048381849304403266917450239951275673680593946847098918836108

3595631584224958091046572248623590944612790647911085080655685355517513605218841179232892208865862430487388891068982004313953473613454728996771688187646831

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[ [ 0, 0, 0 ], [ 3.169475, 2.24116, 5.489695 ], [ 4.7542124999999995, 3.3617399999999997, 8.2345425 ], [ 1.5847375, 1.12058, 2.7448475 ], [ 0.79237, 2.24116, 4.11727 ], [ 2.377105, 0, 1.372425 ], [ 3.169475, 2.24116, 2.74485 ], [ 0, 0, 2.744845 ], [ 2.377105, 0, 4.11727 ], [ 0.79237, 2.24116, 1.372425 ] ]

[ true, true, true ]

BaFe2NdO6

A6B2CD

[ "Ba", "Fe", "Nd", "O" ]

[ 0.1, 0.2, 0.1, 0.6 ]

[ 56, 60, 26, 26, 8, 8, 8, 8, 8, 8 ]

10

4

0

[ 0, 0, 0 ]

[ "cfid_3d-8-18-2021_20931", "jdft_3d-8-18-2021_20931", "jdft_3d-12-12-2022_20933" ]

null

data/MD/7183/MD_1032813695087579176417183.json

data/MD/8503/MD_5199664477784635134538503.json

null

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PO_1000828696658458198952456

10008286966584581989524568859207278831904526451709193652232894182906503039261135392075269359109288633716081857451066506698040235289211134653288149032164926

2025-04-16T16:29:01

DS_soziqjohq6hm_0

1

VASP

DFT-OptB88vdW

-4.89155

[]

null

0

unknown

-13.104

null

CO_9313898526297404456621942

9313898526297404456621942811151632864170707061870673427895934263630569216709793632384218157989151071262103002582159034190258649147743220356589680652495550

11655826533555833739631819734166554341189105255348755017382331407285293096025862457557669704759645603044472491946915059661083884758099119654226237427965610

[ [ 0, -3.36228029180353, 0 ], [ -4.1140616393094325, 0, 0 ], [ 0, 0, -7.969106081873086 ] ]

[ [ 0, 0, -2.677862779387405 ], [ -2.05703, -1.68114, -5.291247220612595 ], [ -2.05703, 0, -0.4363684364436559 ], [ 0, -1.68114, -7.532741563556344 ], [ 0, 0, -0.6674679498091208 ], [ -2.05703, -1.68114, -7.301642050190878 ], [ -2.05703, -1.68114, -2.7648699953554345 ], [ 0, 0, -5.204240004644563 ] ]

[ true, true, true ]

Cl2Li2N2Ti2

ClLiNTi

ABCD

[ "Cl", "Li", "N", "Ti" ]

[ 0.25, 0.25, 0.25, 0.25 ]

[ 3, 3, 22, 22, 7, 7, 17, 17 ]

8

4

0

[ 0, 0, 0 ]

[ "cfid_3d-8-18-2021_9566", "jdft_3d-8-18-2021_9566", "jdft_3d-12-12-2022_9567" ]

null

data/MD/7183/MD_1032813695087579176417183.json

data/MD/4532/MD_1043994616581878134714532.json

null

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PO_1000849156276804846574902

10008491562768048465749027263314722783992674262028923699249283987630140872584351482551817139725270663992001566773859019521201511862649220412997483734936894

2025-04-16T18:44:52

DS_soziqjohq6hm_0

1

VASP

DFT-OptB88vdW

-1.77676

[]

null

0

unknown

-1.39875

null

CO_4276333254171611186393991

4276333254171611186393991599264009835599847017074412391298009969189918587006953689196354325115493023554967934894423643305783790249344447239672707609791700

5005489400343054029780614036016391831884136286625065536229213253688851316303017820290117587119703960867595478897803708205149551088245444550708409992507313

[ [ 5.176529456965959, 0, 0 ], [ 0, 5.176529456965959, 0 ], [ 0, 0, 5.176529456965959 ] ]

[ [ 2.588265, 2.588265, 2.588265 ], [ 0, 0, 0 ], [ 2.588265, 2.588265, 0 ], [ 0, 2.588265, 2.588265 ], [ 2.588265, 0, 2.588265 ] ]

[ true, true, true ]

CaS3Sn

A3BC

[ "Ca", "S", "Sn" ]

[ 0.2, 0.6, 0.2 ]

[ 20, 50, 16, 16, 16 ]

5

3

0

[ 0, 0, 0 ]

[ "cfid_3d-8-18-2021_38106", "jdft_3d-8-18-2021_38106", "jdft_3d-12-12-2022_38113" ]

null

data/MD/7183/MD_1032813695087579176417183.json

data/MD/7401/MD_1150249136097713337807401.json

null

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PO_1000892366447170976980232

10008923664471709769802321370588379269518128612368092390104027224325019358829795655116798593056089017770585653562034166637656697082670972230401022769005024

2025-04-16T19:02:23

DS_soziqjohq6hm_0

1

VASP

DFT-OptB88vdW

-5.30134

[]

null

1.801

unknown

-55.9614

null

CO_3692075430051283073497835

3692075430051283073497835898934987662166925845924294645561785665301407786230305066879418201154209986567281219475736066194623732120279321210803631155477184

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[ [ 5.132130924579491e-17, 2.188466550914139e-16, 5.625059419259466 ], [ 2.6610854509614263, 2.2147591383985756, 3.699411289168586 ], [ 5.322165, 2.188466550914139e-16, 5.625059419259466 ], [ 7.983244549038574, -2.214759138398576, 3.699411289168586 ], [ 1.0279295228573779e-16, 8.495300073989733e-17, 2.05745930727456 ], [ 13.305415283088738, -1.9056339545995293, 3.653741217676002 ], [ 5.322165, 8.495300073989733e-17, 2.05745930727456 ], [ -2.6610852830887417, 1.9056339545995296, 3.6537412176760014 ], [ 9.384576176586384, -1.8619439043861485, 1.8813523058049335 ], [ 9.411242521054719, 0.5013727237690507, 3.8104227379034845 ], [ 2.6610859005307996, -1.4423596364831959, 1.7641150682313569 ], [ 6.5552751036385235, 0.5013727236130896, 3.8104227379034827 ], [ 6.581913861718438, -1.8619439046300332, 1.8813523058049337 ], [ 4.062416138281558, 1.8619439046300332, 1.881352305804934 ], [ 1.2597538234136147, 1.8619439043861485, 1.8813523058049335 ], [ -2.6610859005307987, 1.4423596364831952, 1.7641150682313562 ], [ 1.2330874789452795, -0.5013727237690511, 3.810422737903484 ], [ 12.016197450554676, -3.4040484239468505, 3.485292000786627 ], [ -1.3718674505546793, 3.4040484239468505, 3.485292000786627 ], [ -3.95028847834277, 3.404048424084268, 3.485292000786625 ], [ 4.089054896361475, -0.5013727236130895, 3.8104227379034827 ], [ 14.594618478342777, -3.404048424084268, 3.485292000786625 ] ]

[ true, true, true ]

O14Sb4Tm4

O7Sb2Tm2

A7B2C2

[ "O", "Sb", "Tm" ]

[ 0.6363636363636364, 0.18181818181818182, 0.18181818181818182 ]

[ 69, 69, 69, 69, 51, 51, 51, 51, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8 ]

22

3

0

[ 0, 0, 0 ]

[ "cfid_3d-8-18-2021_21110", "jdft_3d-8-18-2021_21110", "jdft_3d-12-12-2022_21112" ]

null

data/MD/7183/MD_1032813695087579176417183.json

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

[]

null

0

unknown

-3.20032

null

CO_8748537620982640667896208

8748537620982640667896208317351271612740221427801217266411929593696517377641295012944538688143735957279373017629735424769180651981142516075988893211152448

8501205050211998115701888110170627490948936335528878256180706849129247015489512864625535954094641671641117623470148402162427414860101645660280865880823283

[ [ 4.045966523587964, 0, 2e-16 ], [ 7e-16, 4.595345694908766, 3e-16 ], [ 0, 0, 11.29092348469723 ] ]

[ [ 2.022985, 2.297675, 1.6066387291189903 ], [ 0, 2.297675, 7.254245387308508 ], [ 0, 0, 4.0421496486978254 ], [ 2.022985, 0, 9.688853451660481 ], [ 2.022985, 2.297675, 4.8233559839367155 ], [ 0, 2.297675, 10.411595461708243 ], [ 0, 0, 0.8844577664270665 ], [ 2.022985, 0, 6.452383571142253 ] ]

[ true, true, true ]

Ag3Ca4Zn

A4B3C

[ "Ag", "Ca", "Zn" ]

[ 0.375, 0.5, 0.125 ]

[ 20, 20, 20, 20, 30, 47, 47, 47 ]

8

3

0

[ 0, 0, 0 ]

[ "cfid_3d-8-18-2021_43415", "jdft_3d-8-18-2021_43415", "jdft_3d-12-12-2022_43423" ]

null

data/MD/7183/MD_1032813695087579176417183.json

data/MD/1755/MD_3468892394118257867521755.json

null

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PO_1000959587434409910210571

10009595874344099102105714288168909049245171594723046074888996606254725274782979354488719702296142494128638013556202117559000707608330437734463409381467098

2025-04-16T18:56:50

DS_soziqjohq6hm_0

1

VASP

DFT-OptB88vdW

-1.0628

[]

null

0

unknown

0.6069

null

CO_7946511333103845269893576

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[ [ 2.8066539841866103, 0, 0 ], [ 0, 2.8066539841866103, 0 ], [ 0, 0, 7.686194049100687 ] ]

[ [ 0, 0, 2.6138843199398134 ], [ 0, 0, 5.347036780899258 ], [ 0, 0, -0.03435883748953388 ] ]

[ true, true, true ]

NaPdS

ABC

[ "Na", "Pd", "S" ]

[ 0.3333333333333333, 0.3333333333333333, 0.3333333333333333 ]

[ 11, 46, 16 ]

3

0

[ 0, 0, 0 ]

[ "cfid_3d-8-18-2021_52431", "jdft_3d-8-18-2021_52431", "jdft_3d-12-12-2022_52437" ]

null

data/MD/7183/MD_1032813695087579176417183.json

data/MD/9703/MD_7869722143590699744999703.json

null

{"bulk_modulus_kv": 45.52, "crys": "tetragonal", "density": 4.429, "dimensionality": "2D-bulk", "ehull": 0.982, "elastic_tensor": [[85.9, 16.9, 9.5, 0.0, 0.0, 0.0], [16.9, 85.9, 9.5, 0.0, 0.0, 0.0], [9.5, 9.5, 166.1, 0.0, 0.0, 0.0], [0.0, 0.0, 0.0, 0.6, 0.0, 0.0], [0.0, 0.0, 0.0, 0.0, -94.6, -0.0], [0.0, 0.0, 0.0, 0.0, -0.0, -94.6]], "formula": "NaPdS", "jid": "JVASP-118790", "kpoint_length_unit": 35, "magmom_oszicar": 0.0, "magmom_outcar": 0.0, "nat": 3, "poisson": 0.59, "reference": "JQE-642651", "search": "-Na-Pd-S", "shear_modulus_gv": -17.59, "spg": "99", "spg_number": "99", "spg_symbol": "P4mm", "typ": "bulk", "xml_data_link": "<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-118790.xml target='_blank' >JVASP-118790</a>", "hash": "7869722143590699744999703857644753728720003233272920198521103324570624857275870304320000362894814880977654159016370981945699785908077317828434971885409314", "id": "MD_7869722143590699744999703"}

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PO_1000919868653418173673110

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2025-04-16T15:43:48

DS_soziqjohq6hm_0

1

VASP

DFT-OptB88vdW

-3.87639

[]

null

1.209

unknown

-6.70626

null

CO_1181708436759424709864531

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[ true, true, true ]

Ba2P20

BaP10

A10B

[ "Ba", "P" ]

[ 0.09090909090909091, 0.9090909090909091 ]

[ 56, 56, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15 ]

22

2

0

[ 0, 0, 0 ]

[ "cfid_3d-8-18-2021_11955", "jdft_3d-8-18-2021_11955", "jdft_3d-12-12-2022_11956" ]

null

data/MD/7183/MD_1032813695087579176417183.json

data/MD/3439/MD_2540846660261497123543439.json

null

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PO_1000916310092729407048113

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2025-04-16T19:57:31

DS_soziqjohq6hm_0

1

VASP

DFT-OptB88vdW

-7.57453

[]

null

0

unknown

-49.33404

null

CO_1017511291890780078962651

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[ true, true, true ]

Cr2O12Ta4

CrO6Ta2

A6B2C

[ "Cr", "O", "Ta" ]

[ 0.1111111111111111, 0.6666666666666666, 0.2222222222222222 ]

[ 73, 73, 73, 73, 24, 24, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8 ]

18

3

0

[ 0, 0, 0 ]

[ "cfid_3d-8-18-2021_7989", "jdft_3d-8-18-2021_7989", "jdft_3d-12-12-2022_7990" ]

null

data/MD/7183/MD_1032813695087579176417183.json

data/MD/7697/MD_7648022511852040323537697.json

null

{"bulk_modulus_kv": 171.28, "crys": "tetragonal", "density": 8.202, "dimensionality": "3D-bulk", "ehull": 0.0259, "elastic_tensor": [[247.4, 164.9, 110.1, -0.0, -0.0, -0.0], [164.9, 247.4, 110.1, -0.0, -0.0, 0.0], [110.1, 110.1, 276.5, -0.0, -0.0, 0.0], [-0.0, -0.0, -0.0, 193.4, -0.0, -0.0], [-0.0, -0.0, 0.0, 0.0, 97.2, 0.0], [0.0, 0.0, 0.0, -0.0, 0.0, 97.2]], "epsx": 67.4172, "epsy": 67.4066, "epsz": 104.5227, "formula": "Ta2CrO6", "icsd": "51175", "jid": "JVASP-89222", "kpoint_length_unit": 30, "magmom_oszicar": 7.366, "magmom_outcar": 6.841000000000001, "nat": 18, "poisson": 0.27, "reference": "mp-31629", "search": "-Cr-O-Ta", "shear_modulus_gv": 103.31, "spg": "136", "spg_number": "136", "spg_symbol": "P4_2/mnm", "typ": "bulk", "xml_data_link": "<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-89222.xml target='_blank' >JVASP-89222</a>", "hash": "7648022511852040323537697539369058902007522164817611830564991490191310459557402980963113922563364817059470373208986504510371013750159653429770730835597591", "id": "MD_7648022511852040323537697"}

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PO_1000901443019764489614315

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2025-04-16T17:35:49

DS_soziqjohq6hm_0

1

VASP

DFT-OptB88vdW

-0.80646

[]

null

0

unknown

1.97655

null

CO_6959301244084329410000317

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[ [ 0, 0, 4.452448653490781 ], [ 0, 0, 0.09831544664856792 ], [ 0, 0, 1.6946188309397736 ] ]

[ true, true, true ]

HPdRb

ABC

[ "H", "Pd", "Rb" ]

[ 0.3333333333333333, 0.3333333333333333, 0.3333333333333333 ]

[ 37, 1, 46 ]

3

0

[ 0, 0, 0 ]

[ "cfid_3d-8-18-2021_49037", "jdft_3d-8-18-2021_49037", "jdft_3d-12-12-2022_49044" ]

null

data/MD/7183/MD_1032813695087579176417183.json

data/MD/7183/MD_8680371307514161680867183.json

null

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PO_1000989400672048625183538

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2025-04-16T15:43:19

DS_soziqjohq6hm_0

1

VASP

DFT-TBmBJ

-3.93118

[]

null

0

unknown

-10.9576

null

CO_9114473657009065030743313

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[ true, true, true ]

Co2CuLiO6

A6B2CD

[ "Co", "Cu", "Li", "O" ]

[ 0.2, 0.1, 0.1, 0.6 ]

[ 3, 27, 27, 29, 8, 8, 8, 8, 8, 8 ]

10

4

0

[ 0, 0, 0 ]

[ "cfid_3d-8-18-2021_38240", "jdft_3d-8-18-2021_38240", "jdft_3d-12-12-2022_38247" ]

null

data/MD/7183/MD_1032813695087579176417183.json

data/MD/3989/MD_5771170055262242476913989.json

null

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PO_1000924314798718923125895

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2025-04-16T20:24:05

DS_soziqjohq6hm_0

1

VASP

DFT-OptB88vdW

-6.07388

[]

null

0

unknown

-8.76438

null

CO_3020236327680759552869112

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[ true, true, true ]

B8Er2Ir8

B4ErIr4

A4B4C

[ "B", "Er", "Ir" ]

[ 0.4444444444444444, 0.1111111111111111, 0.4444444444444444 ]

[ 68, 68, 5, 5, 5, 5, 5, 5, 5, 5, 77, 77, 77, 77, 77, 77, 77, 77 ]

18

3

0

[ 0, 0, 0 ]

[ "cfid_3d-8-18-2021_52952", "jdft_3d-8-18-2021_52952", "jdft_3d-12-12-2022_52958" ]

null

data/MD/7183/MD_1032813695087579176417183.json

data/MD/6832/MD_1294909518927332206546832.json

null

{"crys": "tetragonal", "density": 14.901, "dimensionality": "3D-bulk", "ehull": 0.0, "formula": "ErB4Ir4", "jid": "JVASP-119022", "kpoint_length_unit": 65, "magmom_oszicar": 0.0, "magmom_outcar": 0.0, "nat": 18, "reference": "mp-1189046", "search": "-B-Er-Ir", "spg": "137", "spg_number": "137", "spg_symbol": "P4_2/nmc", "typ": "bulk", "xml_data_link": "<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-119022.xml target='_blank' >JVASP-119022</a>", "hash": "12949095189273322065468324354774787630834038504589537901732402165469434138471653232463580172141788854389004832611214128285965866170663914313345998069986364", "id": "MD_1294909518927332206546832"}

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PO_1000924304356454537405058

10009243043564545374050585482039067666298095360133987688026849881064014683751681115539130386863140953650113739620187557030826558711509281956304720158777679

2025-04-16T18:15:45

DS_soziqjohq6hm_0

1

VASP

DFT-OptB88vdW

-5.40647

[]

null

3.232

unknown

-73.47235

null

CO_3287777557927617482130625

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[ true, true, true ]

Al6Ca4O12Te

A12B6C4D

[ "Al", "Ca", "O", "Te" ]

[ 0.2608695652173913, 0.17391304347826086, 0.5217391304347826, 0.043478260869565216 ]

[ 20, 20, 20, 20, 13, 13, 13, 13, 13, 13, 52, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8 ]

23

4

0

[ 0, 0, 0 ]

[ "cfid_3d-8-18-2021_47784", "jdft_3d-8-18-2021_47784", "jdft_3d-12-12-2022_47792" ]

null

data/MD/7183/MD_1032813695087579176417183.json

data/MD/2551/MD_1317784714723878524522551.json

null

{"crys": "cubic", "density": 2.723, "dimensionality": "intercalated ion", "effective_masses_300K": {"n": [0.43, 0.43, 0.43], "p": [18.19, 18.19, 18.19]}, "ehull": 0.0051, "epsx": 3.1926, "epsy": 3.1926, "epsz": 3.1926, "formula": "Ca4Al6TeO12", "icsd": "86156", "jid": "JVASP-49229", "kpoint_length_unit": 25, "magmom_oszicar": 0.0, "magmom_outcar": 0.0, "n-Seebeck": -110.83999999999999, "n-powerfact": 743.62, "nat": 23, "ncond": 60529.69666666668, "nkappa": 121407026666666.77, "p-Seebeck": 426.3500000000001, "p-powerfact": 166.38, "pcond": 915.2999999999998, "pkappa": 10130061999999.998, "raw_files": ["OPT-LOPTICS,JVASP-49229.zip,https://ndownloader.figshare.com/files/24824771", "OPT-Bandst,JVASP-49229.zip,https://ndownloader.figshare.com/files/23946194", "DFT-SCF,JVASP-49229.zip,https://ndownloader.figshare.com/files/23421380"], "reference": "mp-15312", "search": "-Al-Ca-O-Te", "spg": "217", "spg_number": "217", "spg_symbol": "I-43m", "typ": "bulk", "xml_data_link": "<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-49229.xml target='_blank' >JVASP-49229</a>", "hash": "13177847147238785245225510886603318911822907888193930257778895039786730625839472642105047754922283234451405433421168760458750445523292192472171042541599821", "id": "MD_1317784714723878524522551"}

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PO_1000943356369494298516210

10009433563694942985162105197960721054954527210595668771915812146016788274741710808918788355151846710644481043169266583904323127756663283106484408128058612

2025-04-16T19:07:32

DS_soziqjohq6hm_0

1

VASP

DFT-OptB88vdW

-7.41373

[]

null

0

unknown

-33.72399

null

CO_5774707816986082199296294

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[ true, true, true ]

Ce2O6U

A6B2C

[ "Ce", "O", "U" ]

[ 0.2222222222222222, 0.6666666666666666, 0.1111111111111111 ]

[ 58, 58, 92, 8, 8, 8, 8, 8, 8 ]

9

3

0

[ 0, 0, 0 ]

[ "cfid_3d-8-18-2021_16530", "jdft_3d-8-18-2021_16530", "jdft_3d-12-12-2022_16531" ]

null

data/MD/7183/MD_1032813695087579176417183.json

data/MD/9375/MD_5592515545205172738669375.json

null

{"crys": "trigonal", "density": 8.339, "dimensionality": "3D-bulk", "ehull": 0.0, "formula": "Ce2UO6", "jid": "JVASP-101220", "kpoint_length_unit": 30, "magmom_oszicar": 1.981, "magmom_outcar": 1.8939999999999997, "nat": 9, "reference": "mp-1226776", "search": "-Ce-O-U", "spg": "164", "spg_number": "164", "spg_symbol": "P-3m1", "typ": "bulk", "xml_data_link": "<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-101220.xml target='_blank' >JVASP-101220</a>", "hash": "5592515545205172738669375650491755069611019986623357407658297343374588513613715646010832773143580107781460048979878471788627796602838615308550501935644995", "id": "MD_5592515545205172738669375"}

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PO_1000955791253254982875309

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2025-04-16T18:41:33

DS_soziqjohq6hm_0

1

VASP

DFT-OptB88vdW

-3.86672

[]

null

0

unknown

-1.7156

null

CO_8466391631169587728337668

8466391631169587728337668638319853146716644845164373406587491443825038927852489378028963043241829672795458748015606284542357790728606902072687753922713399

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[ [ 3.7967140598164684, 0, 0 ], [ 0, 3.7967140598164684, 0 ], [ 0, 0, 3.7967140598164684 ] ]

[ [ 0, 0, 0 ], [ 1.898355, 1.898355, 1.898355 ] ]

[ true, true, true ]

SbY

AB

[ "Sb", "Y" ]

[ 0.5, 0.5 ]

[ 39, 51 ]

2

0

[ 0, 0, 0 ]

[ "cfid_3d-8-18-2021_38104", "jdft_3d-8-18-2021_38104", "jdft_3d-12-12-2022_38111" ]

null

data/MD/7183/MD_1032813695087579176417183.json

data/MD/6287/MD_4934335758298225199436287.json

null

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PO_1000988535940328950184568

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2025-04-16T21:09:01

DS_soziqjohq6hm_0

1

VASP

DFT-OptB88vdW

-0.54194

[]

null

0

unknown

-1.23228

null

CO_1455728554834442740079475

1455728554834442740079475574296772046491056562472100981172017434130715748830686079133171772977170922612045619459610422374365113904699410713333652787819779

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[ [ 0, 0, 0 ], [ -0.000003333336850434397, 3.2534167464321966, 0 ], [ 2.817534962631185, 1.6267083732730174, 0 ] ]

[ true, true, true ]

BaMgSe

ABC

[ "Ba", "Mg", "Se" ]

[ 0.3333333333333333, 0.3333333333333333, 0.3333333333333333 ]

[ 56, 12, 34 ]

3

0

[ 0, 0, 0 ]

[ "cfid_3d-8-18-2021_53437", "jdft_3d-8-18-2021_53437", "jdft_3d-12-12-2022_53443" ]

null

data/MD/7183/MD_1032813695087579176417183.json

data/MD/2990/MD_1263426331814268399762990.json

null

{"crys": "hexagonal", "density": 3.527, "dimensionality": "intercalated ion", "ehull": 1.0505, "elastic_tensor": [[-220.5, 308.4, -5.2, 0.0, 0.0, 0.0], [308.4, -220.5, -5.2, -0.0, 0.0, 0.0], [-5.2, -5.2, 12.1, -0.0, 0.0, -0.0], [0.0, -0.0, -0.0, -264.4, 0.0, 0.0], [0.0, 0.0, 0.0, 0.0, -8.3, 0.0], [0.0, 0.0, -0.0, 0.0, 0.0, -8.3]], "epsx": 18.7449, "epsy": 18.7449, "epsz": 10.9868, "formula": "BaMgSe", "jid": "JVASP-117600", "kpoint_length_unit": 40, "magmom_oszicar": 0.002, "magmom_outcar": 0.0, "nat": 3, "reference": "JQE-155023", "search": "-Ba-Mg-Se", "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-117600.xml target='_blank' >JVASP-117600</a>", "hash": "12634263318142683997629902137263713958168744936579435520395750959485561983912639527866608131244501180103167441366829131561676879054366185406774070108544998", "id": "MD_1263426331814268399762990"}

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PO_1000994504200780359094286

10009945042007803590942861046596185031690275063504193993541618046109938278576337805041977707170378004641971077468799236425688280823213859546714920162009780

2025-04-16T18:57:59

DS_soziqjohq6hm_0

1

VASP

DFT-OptB88vdW

-5.70061

[]

null

0.139

unknown

-7.76424

null

CO_1069067625551807042110084

10690676255518070421100842396699956918390063242032073988635595088628558847351822760738681564269981799855576536251845817662354635289986883276014145774641076

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[ [ 0, 0, 0 ], [ -9.343646630037887e-18, 0.000005000004130107492, 8.875057330905983 ], [ -9.115962538799261e-18, 0.000008916664655535326, 15.827168930117875 ], [ 1.2168223879793896e-17, 0.0000010833436045962772, 1.9229457315960954 ] ]

[ true, true, true ]

AlCrO2

A2BC

[ "Al", "Cr", "O" ]

[ 0.25, 0.25, 0.5 ]

[ 13, 24, 8, 8 ]

4

3

0

[ 0, 0, 0 ]

[ "cfid_3d-8-18-2021_48970", "jdft_3d-8-18-2021_48970", "jdft_3d-12-12-2022_48976" ]

null

data/MD/7183/MD_1032813695087579176417183.json

data/MD/9303/MD_3589362975320208611209303.json

null

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PO_1001027149101444392551295

10010271491014443925512954341631813041737975676067774189604055463630143954269717184964892642989386689337368377354860734081641800277929257248525417398346260

2025-04-16T21:09:01

DS_soziqjohq6hm_0

1

VASP

DFT-OptB88vdW

-3.42435

[]

null

9.552

unknown

-0.0216

null

CO_1241541992208625943847992

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[ [ 4.366007968967022, -1e-16, 3e-16 ], [ 6e-16, 4.668352267646512, 3e-16 ], [ 0, -1e-16, 9.437858367634856 ] ]

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[ true, true, true ]

H16

H

A

[ "H" ]

[ 1 ]

[ 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]

16

1

0

[ 0, 0, 0 ]

[ "cfid_3d-8-18-2021_52067", "jdft_3d-8-18-2021_52067", "jdft_3d-12-12-2022_52073" ]

null

data/MD/7183/MD_1032813695087579176417183.json

data/MD/9925/MD_3487702646536544815309925.json

null

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PO_1001052581585083787760049

10010525815850837877600496389544244343892297844741662849050947853342728684702722984565009236913339069542174240500043061340795353802009134752563234941820244

2025-04-16T17:59:02

DS_soziqjohq6hm_0

1

VASP

DFT-OptB88vdW

-8.69604

[]

null

2.51

unknown

-47.8082

null

CO_2863979219276052943106617

2863979219276052943106617533034787485625975364099777681457165436356821645336825937235388340196874828584044099730267035414790191222608987452691554328811338

8821980439788842429205794369501838681267606320245214714108614820718538423882408698196663959551556081882123170494849833871479566351563627228137486537238881

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[ true, true, true ]

Hf8N8O4

Hf2N2O

A2B2C

[ "Hf", "N", "O" ]

[ 0.4, 0.4, 0.2 ]

[ 72, 72, 72, 72, 72, 72, 72, 72, 7, 7, 7, 7, 7, 7, 7, 7, 8, 8, 8, 8 ]

20

3

0

[ 0, 0, 0 ]

[ "cfid_3d-8-18-2021_13284", "jdft_3d-8-18-2021_13284", "jdft_3d-12-12-2022_13285" ]

null

data/MD/7183/MD_1032813695087579176417183.json

data/MD/8778/MD_9253088711517730236568778.json

null

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PO_1001033780708650246981084

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2025-04-16T17:21:42

DS_soziqjohq6hm_0

1

VASP

DFT-OptB88vdW

0.21158

[]

null

0

unknown

0.70218

null

CO_1160937257376992174923781

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[ [ 4.0577229540066915, -2e-16, 2e-16 ], [ 3e-16, 4.0577229540066915, 2e-16 ], [ -1e-16, -1e-16, 15.118083829170562 ] ]

[ [ 0, 0, 11.338560000000001 ], [ 0, 0, 3.77952 ], [ 0, 2.02886, 13.181603082753465 ], [ 2.02886, 0, 5.6225630827534685 ], [ 2.02886, 0, 9.495516917246535 ], [ 0, 2.02886, 1.9364769172465301 ] ]

[ true, true, true ]

Au2I4

AuI2

A2B

[ "Au", "I" ]

[ 0.3333333333333333, 0.6666666666666666 ]

[ 79, 79, 53, 53, 53, 53 ]

6

2

0

[ 0, 0, 0 ]

[ "cfid_3d-8-18-2021_44837", "jdft_3d-8-18-2021_44837", "jdft_3d-12-12-2022_44845" ]

null

data/MD/7183/MD_1032813695087579176417183.json

data/MD/8337/MD_1033900613705276167318337.json

null

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PO_1001030999502036261709072

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2025-04-16T20:16:22

DS_soziqjohq6hm_0

1

VASP

DFT-OptB88vdW

-4.49753

[]

null

0

unknown

-0.02776

null

CO_7929512280416118412970169

7929512280416118412970169599244441169656722688947112462686388507138808082305329264060289988988240815781142066712520724413142525946592169014479875864971541

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[ [ 0, 0, 3.78044 ], [ -1.1102230246251565e-16, 1.63679, 1.89022 ], [ 0, 0, 0 ], [ 1.63679, 0, 1.89022 ] ]

[ true, true, true ]

BeCrFe2

A2BC

[ "Be", "Cr", "Fe" ]

[ 0.25, 0.25, 0.5 ]

[ 4, 24, 26, 26 ]

4

3

0

[ 0, 0, 0 ]

[ "cfid_3d-8-18-2021_7257", "jdft_3d-8-18-2021_7257", "jdft_3d-12-12-2022_7258" ]

null

data/MD/7183/MD_1032813695087579176417183.json

data/MD/4831/MD_2516783941791997651534831.json

null

{"bulk_modulus_kv": 189.1, "crys": "tetragonal", "density": 7.079, "dimensionality": "intercalated ion", "efg": [["Be", "b", "-0.112", "0.016", "0.01", "0.016", "-0.112", "0.01", "0.01", "0.01", "0.224"], ["Cr", "c", "9.178", "-0.001", "-0.0", "-0.001", "9.178", "-0.0", "-0.0", "-0.0", "-18.356"], ["Fe", "a", "-3.937", "0.003", "0.001", "0.003", "-3.937", "0.001", "0.001", "0.001", "7.874"], ["Fe", "d", "12.203", "0.003", "0.001", "0.003", "12.203", "0.001", "0.001", "0.001", "-24.406"]], "ehull": 0.1476, "elastic_tensor": [[172.2, 216.1, 163.0, 0.0, 0.0, 0.0], [216.1, 172.2, 163.0, 0.0, -0.0, -0.0], [163.0, 163.0, 273.3, 0.0, -0.0, 0.0], [0.0, 0.0, 0.0, 61.0, 0.0, 0.0], [0.0, -0.0, -0.0, 0.0, 99.9, 0.0], [0.0, -0.0, 0.0, 0.0, 0.0, 99.9]], "epsx": 227.3231, "epsy": 227.3231, "epsz": 135.1953, "formula": "BeCrFe2", "jid": "JVASP-67877", "kpoint_length_unit": 45, "magmom_oszicar": 1.255, "magmom_outcar": 1.292, "max_efg": 24.406, "mbj_bandgap": 0.0, "mepsx": 262.898, "mepsy": 262.898, "mepsz": 156.0548, "modes": [-0.76, -0.51, -0.51, 121.39, 162.43, 178.53, 196.63, 203.06, 205.67, 227.76, 246.68, 254.15, 277.11, 439.38, 462.48, 482.03, 482.56], "nat": 4, "poisson": 0.06, "raw_files": ["FD-ELAST,JVASP-67877.zip,https://ndownloader.figshare.com/files/23082710", "OPT-LOPTICS,JVASP-67877.zip,https://ndownloader.figshare.com/files/25238429", "OPT-Bandst,JVASP-67877.zip,https://ndownloader.figshare.com/files/23984249", "TBMBJ,JVASP-67877.zip,https://ndownloader.figshare.com/files/23693732", "DFT-SCF,JVASP-67877.zip,https://ndownloader.figshare.com/files/23491283"], "reference": "auid-0c2410c45c81b51c", "search": "-Be-Cr-Fe", "shear_modulus_gv": 57.2, "spg": "119", "spg_number": "119", "spg_symbol": "I-4m2", "typ": "bulk", "xml_data_link": "<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-67877.xml target='_blank' >JVASP-67877</a>", "hash": "2516783941791997651534831866036213116617155787990400706938860331616796016735615323273236863843699914112568641323336452006952046486600180922192356324013823", "id": "MD_2516783941791997651534831"}

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PO_1001115958956105106954271

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2025-04-16T18:59:11

DS_soziqjohq6hm_0

1

VASP

DFT-OptB88vdW

-1.94686

[]

null

0

unknown

-5.00416

null

CO_4140426200459919196821325

4140426200459919196821325497426757565472067472231110043966500991293819021004460409285491925953260189896509238313012861583079292130806113251159054221792745

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[ true, true, true ]

La2NiSn4

A4B2C

[ "La", "Ni", "Sn" ]

[ 0.2857142857142857, 0.14285714285714285, 0.5714285714285714 ]

[ 57, 57, 28, 50, 50, 50, 50 ]

7

3

0

[ 0, 0, 0 ]

[ "cfid_3d-8-18-2021_45424", "jdft_3d-8-18-2021_45424", "jdft_3d-12-12-2022_45431" ]

null

data/MD/7183/MD_1032813695087579176417183.json

data/MD/9721/MD_5418943474291524408399721.json

null

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PO_1001101093361667868205173

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2025-04-16T18:11:21

DS_soziqjohq6hm_0

1

VASP

DFT-OptB88vdW

-2.03472

[]

null

0

unknown

-2.78787

null

CO_1195084490394706702171162

11950844903947067021711628037900775355650621892661240456731925388372565557441031643384125871131160197112792962426619876668033332438772606032034192348402336

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[ [ 4.0419835125247525, -3.5204683e-9, 2.333640384954031 ], [ 1.3473284975366588, 3.810819160677646, 2.333640384954031 ], [ 0, 0, 4.667280769908062 ] ]

[ [ 0, 0, 0 ], [ 2.694655, 1.90541, 4.66728 ], [ 1.3473275, 0.952705, 2.33364 ] ]

[ true, true, true ]

PdSbYb

ABC

[ "Pd", "Sb", "Yb" ]

[ 0.3333333333333333, 0.3333333333333333, 0.3333333333333333 ]

[ 70, 51, 46 ]

3

0

[ 0, 0, 0 ]

[ "cfid_3d-8-18-2021_43587", "jdft_3d-8-18-2021_43587", "jdft_3d-12-12-2022_43595" ]

null

data/MD/7183/MD_1032813695087579176417183.json

data/MD/3111/MD_4984602473489593855403111.json

null

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PO_1001153582322749622934107

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2025-04-16T17:41:42

DS_soziqjohq6hm_0

1

VASP

DFT-OptB88vdW

-7.48533

[]

null

0

unknown

0.66112

null

CO_4830378860222699893190040

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[ true, true, true ]

AuPu3

A3B

[ "Au", "Pu" ]

[ 0.25, 0.75 ]

[ 94, 94, 94, 79 ]

4

2

0

[ 0, 0, 0 ]

[ "cfid_3d-8-18-2021_35693", "jdft_3d-8-18-2021_35693", "jdft_3d-12-12-2022_35699" ]

null

data/MD/7183/MD_1032813695087579176417183.json

data/MD/9410/MD_1013652095140091891569410.json

null

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PO_1001257315764084464242243

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2025-04-16T16:26:36

DS_soziqjohq6hm_0

1

VASP

DFT-OptB88vdW

-0.47513

[]

null

0

unknown

-1.89376

null

CO_1408939541399447948709341

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[ true, true, true ]

Ag6Sm2

Ag3Sm

A3B

[ "Ag", "Sm" ]

[ 0.75, 0.25 ]

[ 62, 62, 47, 47, 47, 47, 47, 47 ]

8

2

0

[ 0, 0, 0 ]

[ "cfid_3d-8-18-2021_34513", "jdft_3d-8-18-2021_34513", "jdft_3d-12-12-2022_34516" ]

null

data/MD/7183/MD_1032813695087579176417183.json

data/MD/4646/MD_2112001368591862295894646.json

null

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PO_1001271724916416999338716

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2025-04-16T16:10:12

DS_soziqjohq6hm_0

1

VASP

DFT-OptB88vdW

-3.4482

[]

null

0

unknown

-8.0624

null

CO_1142331079390410387980535

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[ true, true, true ]

Pr2S6

PrS3

A3B

[ "Pr", "S" ]

[ 0.25, 0.75 ]

[ 59, 59, 16, 16, 16, 16, 16, 16 ]

8

2

0

[ 0, 0, 0 ]

[ "cfid_3d-8-18-2021_37748", "jdft_3d-8-18-2021_37748", "jdft_3d-12-12-2022_37755" ]

null

data/MD/7183/MD_1032813695087579176417183.json

data/MD/4712/MD_1009661709025544190694712.json

null

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PO_1001229264898471208615530

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2025-04-16T18:12:42

DS_soziqjohq6hm_0

1

VASP

DFT-TBmBJ

-3.87027

[]

null

0

unknown

-4.225

null

CO_1241335084829351041277524

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[ true, true, true ]

Br2Zr2

BrZr

AB

[ "Br", "Zr" ]

[ 0.5, 0.5 ]

[ 40, 40, 35, 35 ]

4

2

0

[ 0, 0, 0 ]

[ "cfid_3d-8-18-2021_27810", "jdft_3d-8-18-2021_27810", "jdft_3d-12-12-2022_27812" ]

null

data/MD/7183/MD_1032813695087579176417183.json

data/MD/0829/MD_2041633633249441523330829.json

null

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PO_1001230636837672195998177

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2025-04-16T17:08:25

DS_soziqjohq6hm_0

1

VASP

DFT-OptB88vdW

-0.326

[]

null

0

unknown

-0.27868

null

CO_3296181447733301953805527

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[ [ 1.905325, 1.905325, 1.905325 ], [ 0, 0, 0 ] ]

[ true, true, true ]

CdCe

AB

[ "Cd", "Ce" ]

[ 0.5, 0.5 ]

[ 58, 48 ]

2

0

[ 0, 0, 0 ]

[ "cfid_3d-8-18-2021_36934", "jdft_3d-8-18-2021_36934", "jdft_3d-12-12-2022_36941" ]

null

data/MD/7183/MD_1032813695087579176417183.json

data/MD/3399/MD_6401488160991828618433399.json

null

{"bulk_modulus_kv": 42.07, "crys": "cubic", "density": 7.578, "dimensionality": "3D-bulk", "efg": [["Ce", "b", "-0.0", "0.0", "-0.0", "0.0", "-0.0", "-0.0", "-0.0", "-0.0", "-0.0"], ["Cd", "a", "0.0", "0.0", "-0.0", "0.0", "-0.0", "-0.0", "-0.0", "-0.0", "0.0"]], "ehull": 0.072, "elastic_tensor": [[42.6, 41.8, 41.8, -0.0, -0.0, 0.0], [41.8, 42.6, 41.8, -0.0, -0.0, 0.0], [41.8, 41.8, 42.6, -0.0, -0.0, 0.0], [-0.0, -0.0, -0.0, 35.1, 0.0, 0.0], [-0.0, -0.0, -0.0, 0.0, 35.1, 0.0], [0.0, 0.0, 0.0, 0.0, 0.0, 35.1]], "epsx": 140.0062, "epsy": 140.0062, "epsz": 140.0062, "formula": "CeCd", "jid": "JVASP-78373", "kpoint_length_unit": 35, "magmom_oszicar": 1.212, "magmom_outcar": -0.928, "max_efg": 0.0, "modes": [-0.1, 103.47], "nat": 2, "poisson": 0.38, "raw_files": ["FD-ELAST,JVASP-78373.zip,https://ndownloader.figshare.com/files/22994906", "OPT-LOPTICS,JVASP-78373.zip,https://ndownloader.figshare.com/files/25247690", "OPT-Bandst,JVASP-78373.zip,https://ndownloader.figshare.com/files/24002129", "DFT-SCF,JVASP-78373.zip,https://ndownloader.figshare.com/files/23499662"], "reference": "mp-1057545", "search": "-Cd-Ce", "shear_modulus_gv": 21.22, "spg": "221", "spg_number": "221", "spg_symbol": "Pm-3m", "typ": "bulk", "xml_data_link": "<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-78373.xml target='_blank' >JVASP-78373</a>", "hash": "6401488160991828618433399782482249253936504165307202877538326734340512206255541175233741791491903009618258895577993191891519908956172946876469117699457589", "id": "MD_6401488160991828618433399"}

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PO_1001295655261712283105692

1001295655261712283105692677063042993504792441595024713348916419467857074953490072802642951224838387134969416855347121555852855997512430545935812642447002

2025-04-16T18:54:58

DS_soziqjohq6hm_0

1

VASP

DFT-OptB88vdW

-5.90615

[]

null

0

unknown

-2.01226

null

CO_1304909022774928408969652

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[ [ 2.350105, 1.661775, 4.0705 ], [ 0, 0, 0 ] ]

[ true, true, true ]

SeU

AB

[ "Se", "U" ]

[ 0.5, 0.5 ]

[ 92, 34 ]

2

0

[ 0, 0, 0 ]

[ "cfid_3d-8-18-2021_32411", "jdft_3d-8-18-2021_32411", "jdft_3d-12-12-2022_32413" ]

null

data/MD/7183/MD_1032813695087579176417183.json

data/MD/9164/MD_1057587264971501135739164.json

null

{"avg_elec_mass": 0.0, "avg_hole_mass": 0.0, "bulk_modulus_kv": 95.9, "crys": "cubic", "density": 11.037, "dimensionality": "3D-bulk", "effective_masses_300K": {"n": [0.0, 0.0, 0.0], "p": [0.0, 0.0, 0.0]}, "ehull": 0.0488, "elastic_tensor": [[233.5, 27.1, 27.1, -0.0, 0.0, 0.0], [27.1, 233.5, 27.1, 0.0, -0.0, 0.0], [27.1, 27.1, 233.5, -0.0, -0.0, 0.0], [-0.0, 0.0, -0.0, -6.8, 0.0, 0.0], [0.0, -0.0, -0.0, 0.0, -6.8, -0.0], [0.0, 0.0, 0.0, 0.0, -0.0, -6.8]], "epsx": 130.8564, "epsy": 130.8564, "epsz": 130.8564, "formula": "USe", "icsd": "52450,652101,652103,652108,57186,652114,652115,652117,652119,652120,652124", "jid": "JVASP-20407", "kpoint_length_unit": 20, "magmom_oszicar": 2.846, "magmom_outcar": 2.473, "modes": [-0.02, -0.02, -0.02, 25.23, 42.53, 192.53, 198.35, 200.37], "n-Seebeck": -26.05, "n-powerfact": 638.8133333333334, "nat": 2, "ncond": 941075.5766666667, "nkappa": 1173405766666666.8, "p-Seebeck": -26.39, "p-powerfact": 653.1933333333334, "pcond": 937719.6233333334, "pkappa": 1175861366666666.8, "poisson": 0.44, "raw_files": ["FD-ELAST,JVASP-20407.zip,https://ndownloader.figshare.com/files/23039663", "OPT-LOPTICS,JVASP-20407.zip,https://ndownloader.figshare.com/files/24261200", "OPT-Bandst,JVASP-20407.zip,https://ndownloader.figshare.com/files/23830802", "DFT-SCF,JVASP-20407.zip,https://ndownloader.figshare.com/files/23282009"], "reference": "mp-2143", "search": "-Se-U", "shear_modulus_gv": 37.2, "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-20407.xml target='_blank' >JVASP-20407</a>", "hash": "10575872649715011357391640509420677461901308517866057507233626397925778782941272181760662424355692380967306981246017421011902854418036521297384431206569030", "id": "MD_1057587264971501135739164"}

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PO_1001217512930295618314019

10012175129302956183140193527482925329500537316667148926877253413040481969193950949484751265944249592633074728079766386476723063671643932300684302066189757

2025-04-16T17:10:46

DS_soziqjohq6hm_0

1

VASP

DFT-OptB88vdW

-2.11683

[]

null

0

unknown

-1.06232

null

CO_4126770922675039075860039

4126770922675039075860039556612500398005547877938846701209742466743394328355109728278982291404362282506347122714225538369541810527833250332486460103990653

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[ true, true, true ]

Bi2S2

BiS

AB

[ "Bi", "S" ]

[ 0.5, 0.5 ]

[ 83, 83, 16, 16 ]

4

2

0

[ 0, 0, 0 ]

[ "cfid_3d-8-18-2021_36841", "jdft_3d-8-18-2021_36841", "jdft_3d-12-12-2022_36848" ]

null

data/MD/7183/MD_1032813695087579176417183.json

data/MD/6848/MD_9073103092046877747526848.json

null

{"crys": "monoclinic", "density": 7.2, "dimensionality": "2D-bulk", "efg": [["Bi", "i", "398.541", "0.0", "-0.0", "0.0", "394.886", "5.653", "-0.0", "5.653", "-793.427"], ["S", "i", "55.548", "0.0", "0.0", "0.0", "55.554", "0.838", "0.0", "0.838", "-111.102"]], "ehull": 0.1011, "epsx": 77.6335, "epsy": 79.9948, "epsz": 26.0755, "formula": "BiS", "jid": "JVASP-79543", "kpoint_length_unit": 95, "magmom_oszicar": 0.0, "magmom_outcar": 0.0, "nat": 4, "raw_files": ["OPT-LOPTICS,JVASP-79543.zip,https://ndownloader.figshare.com/files/25257965", "OPT-Bandst,JVASP-79543.zip,https://ndownloader.figshare.com/files/24005087", "DFT-SCF,JVASP-79543.zip,https://ndownloader.figshare.com/files/23505689"], "reference": "mp-1064840", "search": "-Bi-S", "spg": "12", "spg_number": "12", "spg_symbol": "C2/m", "typ": "bulk", "xml_data_link": "<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-79543.xml target='_blank' >JVASP-79543</a>", "hash": "9073103092046877747526848667012247378353220504493127594931815163295303714010146376911012279216530741311660916934786149829509381543863188324912057990806104", "id": "MD_9073103092046877747526848"}

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PO_1001221779985011391473151

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2025-04-16T18:28:12

DS_soziqjohq6hm_0

1

VASP

DFT-TBmBJ

0.69506

[]

null

0

unknown

-0.09036

null

CO_1217447553122177002463664

12174475531221770024636645210878881973122915398744309096112523758338928676504004738385173677803896703860948533856148972936721006463917402944615388197432122

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[ [ 0, 0, -0.45124907113691143 ], [ 2.396985, 0, 2.2552426765544165 ], [ 2.396985, 2.70351, 4.961923303685841 ], [ 0, 2.70351, 2.255468228506675 ] ]

[ true, true, true ]

Ca3Mg

A3B

[ "Ca", "Mg" ]

[ 0.75, 0.25 ]

[ 20, 20, 20, 12 ]

4

2

0

[ 0, 0, 0 ]

[ "cfid_3d-8-18-2021_29248", "cfid_3d-8-18-2021_26402", "jdft_3d-8-18-2021_29248", "jdft_3d-8-18-2021_26402", "jdft_3d-12-12-2022_29250", "jdft_3d-12-12-2022_26404" ]

null

data/MD/7183/MD_1032813695087579176417183.json

data/MD/8720/MD_3410359247306337632388720.json

null

{"bulk_modulus_kv": 21.4, "crys": "tetragonal", "density": 1.711, "dimensionality": "intercalated ion", "efg": [["Ca", "a", "-11.646", "0.0", "-0.0", "0.0", "5.882", "-0.0", "-0.0", "-0.0", "5.763"], ["Ca", "e", "0.787", "-0.0", "0.0", "-0.0", "-1.199", "0.0", "0.0", "0.0", "0.412"], ["Mg", "c", "5.524", "0.0", "-0.0", "0.0", "-2.634", "0.0", "-0.0", "0.0", "-2.891"]], "ehull": 0.0439, "elastic_tensor": [[20.9, 21.2, 21.2, -0.0, 0.0, 0.0], [21.2, 28.8, 14.6, -0.0, 0.0, 0.0], [21.2, 14.6, 28.9, -0.0, 0.0, 0.0], [-0.0, -0.0, -0.0, 20.5, 0.0, 0.0], [0.0, 0.0, 0.0, 0.0, 12.6, 0.0], [0.0, 0.0, 0.0, 0.0, 0.0, 20.8]], "epsx": 109.8951, "epsy": 153.3434, "epsz": 153.8216, "formula": "Ca3Mg", "jid": "JVASP-85040", "kpoint_length_unit": 55, "magmom_oszicar": 0.0, "magmom_outcar": 0.0, "max_efg": 11.646, "mbj_bandgap": 0.0, "mepsx": 129.0111, "mepsy": 202.801, "mepsz": 203.1003, "nat": 4, "poisson": 0.36, "raw_files": ["OPT-LOPTICS,JVASP-85040.zip,https://ndownloader.figshare.com/files/25258775", "OPT-Bandst,JVASP-85040.zip,https://ndownloader.figshare.com/files/24009575", "TBMBJ,JVASP-85040.zip,https://ndownloader.figshare.com/files/23703944", "DFT-SCF,JVASP-85040.zip,https://ndownloader.figshare.com/files/23542793"], "reference": "mp-1038985", "search": "-Ca-Mg", "shear_modulus_gv": 12.22, "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-85040.xml target='_blank' >JVASP-85040</a>", "hash": "3410359247306337632388720832060211002806138217750861555213308700177365756465180713214693739750521661664383608146525814661354448785654217180618475265295775", "id": "MD_3410359247306337632388720"}

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PO_1001383428734332528951714

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2025-04-16T20:18:47

DS_soziqjohq6hm_0

1

VASP

DFT-OptB88vdW

-5.24766

[]

null

0

unknown

-1.36664

null

CO_1157030079392927271139326

11570300793929272711393262323417376601440888216079723888901080138283429959690769202560854432185150884893922903896742282814637294622935530689556044812373323

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[ true, true, true ]

B2Rh2

BRh

AB

[ "B", "Rh" ]

[ 0.5, 0.5 ]

[ 5, 5, 45, 45 ]

4

2

0

[ 0, 0, 0 ]

[ "cfid_3d-8-18-2021_46928", "jdft_3d-8-18-2021_46928", "jdft_3d-12-12-2022_46936" ]

null

data/MD/7183/MD_1032813695087579176417183.json

data/MD/9205/MD_1102863979385180357769205.json

null

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PO_1001373668420226871888813

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2025-04-16T17:29:10

DS_soziqjohq6hm_0

1

VASP

DFT-OptB88vdW

-5.17722

[]

null

1.338

unknown

3.18478

null

CO_8269173559974526331294490

8269173559974526331294490006360813563626806849392841881577184741157937785973075656585275900057010290615071492718930388340565230089004514728607166026605362

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[ true, true, true ]

C6Au3KN6Ni

Au3C6KN6Ni

A6B6C3DE

[ "Au", "C", "K", "N", "Ni" ]

[ 0.17647058823529413, 0.35294117647058826, 0.058823529411764705, 0.35294117647058826, 0.058823529411764705 ]

[ 19, 28, 79, 79, 79, 6, 6, 6, 6, 6, 6, 7, 7, 7, 7, 7, 7 ]

17

5

0

[ 0, 0, 0 ]

[ "cfid_3d-8-18-2021_8149", "jdft_3d-8-18-2021_8149", "jdft_3d-12-12-2022_8150" ]

null

data/MD/7183/MD_1032813695087579176417183.json

data/MD/2956/MD_6666816235428340941802956.json

null

{"bulk_modulus_kv": 56.34, "crys": "trigonal", "density": 4.648, "dimensionality": "intercalated ion", "ehull": 0.2854, "elastic_tensor": [[36.8, 21.3, 56.2, -0.0, 0.0, 11.1], [21.3, 36.8, 56.2, 0.0, -0.0, -11.1], [56.2, 56.2, 166.1, 0.0, -0.0, 0.0], [-0.0, 0.0, 0.0, 7.8, -11.1, -0.0], [0.0, -0.0, -0.0, -11.1, 29.1, 0.0], [11.1, -11.1, 0.0, -0.0, 0.0, 29.1]], "epsx": 5.5782, "epsy": 5.5782, "epsz": 6.5521, "formula": "KNiAu3C6N6", "icsd": "249724", "jid": "JVASP-86661", "kpoint_length_unit": 30, "magmom_oszicar": 2.0, "magmom_outcar": 1.986, "nat": 17, "poisson": 0.35, "raw_files": ["OPT-LOPTICS,JVASP-86661.zip,https://ndownloader.figshare.com/files/25255070", "OPT-Bandst,JVASP-86661.zip,https://ndownloader.figshare.com/files/24009632", "TBMBJ,JVASP-86661.zip,https://ndownloader.figshare.com/files/23704715", "DFT-SCF,JVASP-86661.zip,https://ndownloader.figshare.com/files/23568083"], "reference": "mp-567861", "search": "-Au-C-K-N-Ni", "shear_modulus_gv": 20.27, "spg": "149", "spg_number": "149", "spg_symbol": "P312", "typ": "bulk", "xml_data_link": "<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-86661.xml target='_blank' >JVASP-86661</a>", "hash": "6666816235428340941802956615042301823371622518557384578080716671878574585863906245432175078426861737960345580991392514183234625748304291234222842278700004", "id": "MD_6666816235428340941802956"}

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PO_1001347281746264186168841

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2025-04-16T21:37:17

DS_soziqjohq6hm_0

1

VASP

DFT-OptB88vdW

-7.03022

[]

null

0

unknown

-2.008

null

CO_2518099678153153239404889

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[ true, true, true ]

C3BCr6

BC3Cr6

A6B3C

[ "B", "C", "Cr" ]

[ 0.1, 0.3, 0.6 ]

[ 24, 24, 24, 24, 24, 24, 5, 6, 6, 6 ]

10

3

0

[ 0, 0, 0 ]

[ "cfid_3d-8-18-2021_19496", "jdft_3d-8-18-2021_19496", "jdft_3d-12-12-2022_19497" ]

null

data/MD/7183/MD_1032813695087579176417183.json

data/MD/9253/MD_4558373896073291574889253.json

null

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PO_1001373256667322250767582

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2025-04-16T16:30:40

DS_soziqjohq6hm_0

1

VASP

DFT-OptB88vdW

-1.51047

[]

null

0

unknown

-1.67568

null

CO_1107400634027913910178149

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[ true, true, true ]

F2NZn

A2BC

[ "F", "N", "Zn" ]

[ 0.5, 0.25, 0.25 ]

[ 30, 7, 9, 9 ]

4

3

0

[ 0, 0, 0 ]

[ "cfid_3d-8-18-2021_49867", "jdft_3d-8-18-2021_49867", "jdft_3d-12-12-2022_49875" ]

null

data/MD/7183/MD_1032813695087579176417183.json

data/MD/8053/MD_5238020141075140331668053.json

null

{"Tc_supercon": 6.124451317464655, "bulk_modulus_kv": 84.02, "crys": "tetragonal", "density": 4.467, "dimensionality": "3D-bulk", "ehull": 1.4158, "elastic_tensor": [[79.0, 71.9, 47.3, 0.0, -0.0, 0.0], [71.9, 79.0, 47.3, 0.0, -0.0, 0.0], [47.3, 47.3, 265.2, 0.0, 0.0, -0.0], [0.0, 0.0, 0.0, 38.0, 0.0, 0.0], [-0.0, -0.0, 0.0, 0.0, 20.6, -0.0], [0.0, 0.0, -0.0, 0.0, -0.0, 20.6]], "epsx": 1.0766, "epsy": 1.0766, "epsz": 6.2015, "formula": "ZnNF2", "jid": "JVASP-114924", "kpoint_length_unit": 35, "magmom_oszicar": 0.0, "magmom_outcar": 0.0, "nat": 4, "poisson": 0.37, "reference": "JQE-436122", "search": "-F-N-Zn", "shear_modulus_gv": 32.95, "spg": "99", "spg_number": "99", "spg_symbol": "P4mm", "typ": "bulk", "xml_data_link": "<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-114924.xml target='_blank' >JVASP-114924</a>", "hash": "5238020141075140331668053083892664390818227320885382432429560533162367944333374126418607103851009269031834296764113842372794137811942761973853537600548680", "id": "MD_5238020141075140331668053"}

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PO_1001354572266178600880608

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2025-04-17T18:26:41

DS_soziqjohq6hm_0

1

VASP

DFT-OptB88vdW

-4.14551

[]

null

0

unknown

-1.2084

null

CO_6956905935126037031356324

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[ true, true, true ]

Al2Fe15Pr2

A15B2C2

[ "Al", "Fe", "Pr" ]

[ 0.10526315789473684, 0.7894736842105263, 0.10526315789473684 ]

[ 59, 59, 13, 13, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26 ]

19

3

0

[ 0, 0, 0 ]

[ "cfid_3d-8-18-2021_49127", "jdft_3d-8-18-2021_49127", "jdft_3d-12-12-2022_49135" ]

null

data/MD/7183/MD_1032813695087579176417183.json

data/MD/2374/MD_1077002852641194068432374.json

null

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PO_1001308491416665268135474

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2025-04-16T19:02:23

DS_soziqjohq6hm_0

1

VASP

DFT-OptB88vdW

-4.94062

[]

null

1.085

unknown

-6.67452

null

CO_1324183682163614116040442

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[ true, true, true ]

MoSe8W3

A8B3C

[ "Mo", "Se", "W" ]

[ 0.08333333333333333, 0.6666666666666666, 0.25 ]

[ 42, 74, 74, 74, 34, 34, 34, 34, 34, 34, 34, 34 ]

12

3

0

[ 0, 0, 0 ]

[ "cfid_3d-8-18-2021_32542", "jdft_3d-8-18-2021_32542", "jdft_3d-12-12-2022_32544" ]

null

data/MD/7183/MD_1032813695087579176417183.json

data/MD/4951/MD_1278199693067626374034951.json

null

{"crys": "trigonal", "density": 6.278, "dfpt_piezo_max_dielectric": 12.12178297, "dfpt_piezo_max_dielectric_electronic": 11.90973324, "dfpt_piezo_max_dielectric_ionic": 0.21205452, "dfpt_piezo_max_eij": 0.076, "dimensionality": "2D-bulk", "ehull": 0.0325, "epsx": 12.3344, "epsy": 12.3344, "epsz": 7.6959, "formula": "MoW3Se8", "jid": "JVASP-29148", "kpoint_length_unit": 30, "max_ir_mode": 0.05, "min_ir_mode": 0.0, "nat": 12, "raw_files": ["DFPT,JVASP-29148.zip,https://ndownloader.figshare.com/files/22951454", "OPT-LOPTICS,JVASP-29148.zip,https://ndownloader.figshare.com/files/24282308", "OPT-Bandst,JVASP-29148.zip,https://ndownloader.figshare.com/files/23869781", "TBMBJ,JVASP-29148.zip,https://ndownloader.figshare.com/files/23627477", "DFT-SCF,JVASP-29148.zip,https://ndownloader.figshare.com/files/23322782"], "reference": "mp-1030504", "search": "-Mo-Se-W", "slme": 17.91, "spg": "156", "spg_number": "156", "spg_symbol": "P3m1", "typ": "bulk", "xml_data_link": "<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-29148.xml target='_blank' >JVASP-29148</a>", "hash": "12781996930676263740349519270900815847607866270115901014998990090088236889091920041741332572210294048038573235301580645762945968606687932869951288537630402", "id": "MD_1278199693067626374034951"}

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PO_1001442771252809627893015

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2025-04-16T19:57:47

DS_soziqjohq6hm_0

1

VASP

DFT-OptB88vdW

-0.50505

[]

null

0

unknown

-1.98068

null

CO_2142776999906330376727457

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[ [ 0, 0, 0 ], [ 0, 2.115275, 2.115275 ], [ 2.115275, 2.115275, 0 ], [ 2.115275, 0, 2.115275 ] ]

[ true, true, true ]

Ga3Tm

A3B

[ "Ga", "Tm" ]

[ 0.75, 0.25 ]

[ 69, 31, 31, 31 ]

4

2

0

[ 0, 0, 0 ]

[ "cfid_3d-8-18-2021_36152", "jdft_3d-8-18-2021_36152", "jdft_3d-12-12-2022_36158" ]

null

data/MD/7183/MD_1032813695087579176417183.json

data/MD/4396/MD_6433781661915354817544396.json

null

{"avg_elec_mass": 0.0, "avg_hole_mass": 0.0, "crys": "cubic", "density": 8.292, "dimensionality": "3D-bulk", "effective_masses_300K": {"n": [0.0, 0.0, 0.0], "p": [0.0, 0.0, 0.0]}, "efg": [["Tm", "a", "0.0", "0.0", "-0.0", "0.0", "0.0", "-0.0", "-0.0", "-0.0", "-0.0"], ["Ga", "c", "71.782", "-0.0", "-0.0", "-0.0", "-35.891", "0.0", "-0.0", "0.0", "-35.891"]], "ehull": 0.0, "epsx": 112.5646, "epsy": 112.5646, "epsz": 112.5646, "formula": "TmGa3", "icsd": "104008,110146,635583,104007", "jid": "JVASP-19773", "kpoint_length_unit": 95, "magmom_oszicar": 0.0, "magmom_outcar": 0.0, "max_efg": 71.782, "n-Seebeck": 17.65, "n-powerfact": 2903.1, "nat": 4, "ncond": 9319850.4, "nkappa": 1.3361264e+16, "p-Seebeck": 17.18, "p-powerfact": 2783.1999999999994, "pcond": 9431262.5, "pkappa": 1.3413771999999998e+16, "raw_files": ["OPT-LOPTICS,JVASP-19773.zip,https://ndownloader.figshare.com/files/24261242", "OPT-Bandst,JVASP-19773.zip,https://ndownloader.figshare.com/files/23831285", "DFT-SCF,JVASP-19773.zip,https://ndownloader.figshare.com/files/23280098"], "reference": "mp-1603", "search": "-Ga-Tm", "spg": "221", "spg_number": "221", "spg_symbol": "Pm-3m", "spillage": 0.036, "typ": "bulk", "xml_data_link": "<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-19773.xml target='_blank' >JVASP-19773</a>", "hash": "6433781661915354817544396434950310513123924025886635107401935961908326890911912340257920895770990290029396254275904376771174239381575803923888849930746137", "id": "MD_6433781661915354817544396"}

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PO_1001466459629786765333355

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2025-04-16T16:01:25

DS_soziqjohq6hm_0

1

VASP

DFT-OptB88vdW

-8.39366

[]

null

0

unknown

-1.54232

null

CO_1664899441561148445091004

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[ [ 0, 0, 0 ], [ 1.62785, 1.62785, 1.62785 ] ]

[ true, true, true ]

HfOs

AB

[ "Hf", "Os" ]

[ 0.5, 0.5 ]

[ 72, 76 ]

2

0

[ 0, 0, 0 ]

[ "cfid_3d-8-18-2021_42458", "jdft_3d-8-18-2021_42458", "jdft_3d-12-12-2022_42466" ]

null

data/MD/7183/MD_1032813695087579176417183.json

data/MD/0647/MD_1219678470328906875460647.json

null

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PO_1001444534406392530479324

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2025-04-17T18:37:27

DS_soziqjohq6hm_0

1

VASP

DFT-OptB88vdW

-3.35316

[]

null

0.462

unknown

-11.03472

null

CO_4476746484968244375344690

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[ true, true, true ]

H4CuF2O2

CuF2H4O2

A4B2C2D

[ "Cu", "F", "H", "O" ]

[ 0.1111111111111111, 0.2222222222222222, 0.4444444444444444, 0.2222222222222222 ]

[ 29, 1, 1, 1, 1, 8, 8, 9, 9 ]

9

4

0

[ 0, 0, 0 ]

[ "cfid_3d-8-18-2021_10021", "jdft_3d-8-18-2021_10021", "jdft_3d-12-12-2022_10022" ]

null

data/MD/7183/MD_1032813695087579176417183.json

data/MD/2100/MD_1042559042555685052192100.json

null

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PO_1001548767636099504668579

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2025-04-16T18:42:23

DS_soziqjohq6hm_0

1

VASP

DFT-OptB88vdW

-4.44063

[]

null

0.393

unknown

-20.33808

null

CO_2195346970392131444532810

2195346970392131444532810009645953755626613364584033395385352814521979499413603429652845136794631741141222044100060160218069878199209251504608611510265644

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[ true, true, true ]

BiCo3Li2O8

A8B3C2D

[ "Bi", "Co", "Li", "O" ]

[ 0.07142857142857142, 0.21428571428571427, 0.14285714285714285, 0.5714285714285714 ]

[ 3, 3, 27, 27, 27, 83, 8, 8, 8, 8, 8, 8, 8, 8 ]

14

4

0

[ 0, 0, 0 ]

[ "cfid_3d-8-18-2021_51055", "jdft_3d-8-18-2021_51055", "jdft_3d-12-12-2022_51063" ]

null

data/MD/7183/MD_1032813695087579176417183.json

data/MD/8849/MD_3851300863578463360278849.json

null

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PO_1001519048350499379945164

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2025-04-16T21:09:01

DS_soziqjohq6hm_0

1

VASP

DFT-OptB88vdW

-1.05023

[]

null

0

unknown

1.982

null

CO_6950539659846905130281802

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[ true, true, true ]

Be2SbTl

A2BC

[ "Be", "Sb", "Tl" ]

[ 0.5, 0.25, 0.25 ]

[ 4, 4, 81, 51 ]

4

3

0

[ 0, 0, 0 ]

[ "cfid_3d-8-18-2021_8506", "jdft_3d-8-18-2021_8506", "jdft_3d-12-12-2022_8507" ]

null

data/MD/7183/MD_1032813695087579176417183.json

data/MD/8878/MD_1127604431173556907998878.json

null

{"crys": "tetragonal", "density": 7.125, "dimensionality": "intercalated ion", "ehull": 0.5016, "formula": "Be2TlSb", "jid": "JVASP-70023", "kpoint_length_unit": 125, "magmom_oszicar": 0.0, "magmom_outcar": 0.0, "nat": 4, "raw_files": ["OPT-Bandst,JVASP-70023.zip,https://ndownloader.figshare.com/files/23986397", "DFT-SCF,JVASP-70023.zip,https://ndownloader.figshare.com/files/23492456"], "reference": "auid-7930639fedc62074", "search": "-Be-Sb-Tl", "spg": "99", "spg_number": "99", "spg_symbol": "P4mm", "typ": "bulk", "xml_data_link": "<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-70023.xml target='_blank' >JVASP-70023</a>", "hash": "1127604431173556907998878100801554190605070151927051463701898863996607872395118127607734660753897037182076692092544882214757567839749679034704234921237249", "id": "MD_1127604431173556907998878"}

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PO_1001590258030959683042874

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2025-04-16T21:23:51

DS_soziqjohq6hm_0

1

VASP

DFT-OptB88vdW

-5.08985

[]

null

4.553

unknown

-12.39164

null

CO_1173186871737092879908308

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[ true, true, true ]

C11H18O4Zn

A18B11C4D

[ "C", "H", "O", "Zn" ]

[ 0.3235294117647059, 0.5294117647058824, 0.11764705882352941, 0.029411764705882353 ]

[ 30, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 8, 8, 8, 8 ]

34

4

0

[ 0, 0, 0 ]

[ "cfid_3d-8-18-2021_50235", "jdft_3d-8-18-2021_50235", "jdft_3d-12-12-2022_50243" ]

null

data/MD/7183/MD_1032813695087579176417183.json

data/MD/3682/MD_1330683807541578347363682.json

null

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PO_1001508281296442680435371

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2025-04-16T20:09:39

DS_soziqjohq6hm_0

1

VASP

DFT-OptB88vdW

-0.16307

[]

null

0

unknown

-2.83878

null

CO_1095995559003097613227329

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[ true, true, true ]

Cd2In2Pr2

CdInPr

ABC

[ "Cd", "In", "Pr" ]

[ 0.3333333333333333, 0.3333333333333333, 0.3333333333333333 ]

[ 59, 59, 48, 48, 49, 49 ]

6

3

0

[ 0, 0, 0 ]

[ "cfid_3d-8-18-2021_43528", "jdft_3d-8-18-2021_43528", "jdft_3d-12-12-2022_43536" ]

null

data/MD/7183/MD_1032813695087579176417183.json

data/MD/0760/MD_6870463823447374811990760.json

null

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PO_1001538272228580036634075

10015382722285800366340757622632498411758803639245187577285821227451946070429083029056483054858264872475590251040092727436087890745651664084744779717451114

2025-04-16T21:37:17

DS_soziqjohq6hm_0

1

VASP

DFT-OptB88vdW

-3.62274

[]

null

0

unknown

-22.78731

null

CO_1062926330164160813265644

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[ true, true, true ]

AlBa2O7Sn2Tl

A7B2C2DE

[ "Al", "Ba", "O", "Sn", "Tl" ]

[ 0.07692307692307693, 0.15384615384615385, 0.5384615384615384, 0.15384615384615385, 0.07692307692307693 ]

[ 56, 56, 13, 81, 50, 50, 8, 8, 8, 8, 8, 8, 8 ]

13

5

0

[ 0, 0, 0 ]

[ "cfid_3d-8-18-2021_30508", "jdft_3d-8-18-2021_30508", "jdft_3d-12-12-2022_30510" ]

null

data/MD/7183/MD_1032813695087579176417183.json

data/MD/4872/MD_9251801510705908629074872.json

null

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PO_1001602613791287332275757

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2025-04-16T17:13:54

DS_soziqjohq6hm_0

1

VASP

DFT-TBmBJ

-5.16115

[]

null

0

unknown

-53.05944

null

CO_4747248139623631711860684

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[ true, true, true ]

Co6Li4O16Ti2

Co3Li2O8Ti

A8B3C2D

[ "Co", "Li", "O", "Ti" ]

[ 0.21428571428571427, 0.14285714285714285, 0.5714285714285714, 0.07142857142857142 ]

[ 3, 3, 3, 3, 22, 22, 27, 27, 27, 27, 27, 27, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8 ]

28

4

0

[ 0, 0, 0 ]

[ "cfid_3d-8-18-2021_46621", "jdft_3d-8-18-2021_46621", "jdft_3d-12-12-2022_46629" ]

null

data/MD/7183/MD_1032813695087579176417183.json

data/MD/9821/MD_8323482954744175743979821.json

null

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PO_1001620073322278480477796

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2025-04-17T18:26:41

DS_soziqjohq6hm_0

1

VASP

DFT-OptB88vdW

-6.48176

[]

null

0

unknown

-3.8443

null

CO_2245696422400087123209585

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[ true, true, true ]

C4B4La2

B2C2La

A2B2C

[ "B", "C", "La" ]

[ 0.4, 0.4, 0.2 ]

[ 57, 57, 5, 5, 5, 5, 6, 6, 6, 6 ]

10

3

0

[ 0, 0, 0 ]

[ "cfid_3d-8-18-2021_6380", "jdft_3d-8-18-2021_6380", "jdft_3d-12-12-2022_6381" ]

null

data/MD/7183/MD_1032813695087579176417183.json

data/MD/5341/MD_9919895647994006705135341.json

null

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PO_1001671134936470814404721

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2025-04-16T21:23:51

DS_soziqjohq6hm_0

1

VASP

DFT-OptB88vdW

-5.09952

[]

null

0

unknown

-63.20944

null

CO_6648657218395513423598557

6648657218395513423598557385991521784733769955086083218440737717043350519986549639862845956009196992344347644609217186608045617578835402577972154035622528

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[ true, true, true ]

Li2O16V6Zn4

LiO8V3Zn2

A8B3C2D

[ "Li", "O", "V", "Zn" ]

[ 0.07142857142857142, 0.5714285714285714, 0.21428571428571427, 0.14285714285714285 ]

[ 3, 3, 23, 23, 23, 23, 23, 23, 30, 30, 30, 30, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8 ]

28

4

0

[ 0, 0, 0 ]

[ "cfid_3d-8-18-2021_53893", "jdft_3d-8-18-2021_53893", "jdft_3d-12-12-2022_53898" ]

null

data/MD/7183/MD_1032813695087579176417183.json

data/MD/3783/MD_1262490985631034546803783.json

null

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PO_1002491377098097428537590

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2025-04-16T16:00:45

DS_soziqjohq6hm_0

1

VASP

DFT-OptB88vdW

-4.24101

[]

null

0

unknown

-3.3755

null

CO_6755019350145206690790279

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[ true, true, true ]

As2BaRu2

A2B2C

[ "As", "Ba", "Ru" ]

[ 0.4, 0.2, 0.4 ]

[ 56, 33, 33, 44, 44 ]

5

3

0

[ 0, 0, 0 ]

[ "cfid_3d-8-18-2021_16075", "jdft_3d-8-18-2021_16075", "jdft_3d-12-12-2022_16076" ]

null

data/MD/7183/MD_1032813695087579176417183.json

data/MD/9874/MD_4039687895325974088789874.json

null

{"avg_elec_mass": 0.0, "avg_hole_mass": 0.0, "bulk_modulus_kv": 86.49, "crys": "tetragonal", "density": 7.468, "dimensionality": "intercalated ion", "effective_masses_300K": {"n": [0.0, 0.0, 0.0], "p": [0.0, 0.0, 0.0]}, "efg": [["Ba", "a", "60.941", "-0.0", "0.0", "-0.0", "60.941", "0.0", "0.0", "0.0", "-121.882"], ["As", "e", "6.819", "0.0", "-0.0", "0.0", "6.819", "0.0", "-0.0", "0.0", "-13.638"], ["Ru", "d", "-28.405", "-0.0", "0.0", "-0.0", "-28.405", "0.0", "0.0", "0.0", "56.81"]], "ehull": 0.0, "elastic_tensor": [[160.4, 67.5, 58.4, 0.0, -0.0, -0.0], [67.5, 160.4, 58.4, 0.0, 0.0, 0.0], [58.4, 58.4, 89.0, 0.0, 0.0, -0.0], [0.0, 0.0, 0.0, 75.0, 0.0, 0.0], [-0.0, 0.0, 0.0, 0.0, 31.0, -0.0], [-0.0, 0.0, -0.0, 0.0, -0.0, 31.0]], "epsx": 34.0738, "epsy": 33.9439, "epsz": 29.1734, "formula": "BaAs2Ru2", "icsd": "609861,602110,165119", "jid": "JVASP-15320", "kpoint_length_unit": 65, "magmom_oszicar": 0.0, "magmom_outcar": 0.0, "max_efg": 121.882, "mbj_bandgap": 0.0, "mepsx": 42.4048, "mepsy": 42.1919, "mepsz": 30.2893, "modes": [-0.05, -0.05, -0.04, 40.19, 64.99, 73.18, 78.47, 86.62, 93.21, 137.24, 139.53, 167.86, 168.67, 208.06, 223.06, 241.74, 242.62, 245.06, 256.51, 263.73, 265.31], "n-Seebeck": 6.976666666666667, "n-powerfact": 84.51666666666667, "nat": 5, "ncond": 1610126.7033333334, "nkappa": 2425296300000000.5, "p-Seebeck": 7.123333333333334, "p-powerfact": 84.34666666666666, "pcond": 1617462.6666666667, "pkappa": 2435571066666666.5, "poisson": 0.29, "raw_files": ["FD-ELAST,JVASP-15320.zip,https://ndownloader.figshare.com/files/22986281", "OPT-LOPTICS,JVASP-15320.zip,https://ndownloader.figshare.com/files/24249035", "OPT-Bandst,JVASP-15320.zip,https://ndownloader.figshare.com/files/23810255", "TBMBJ,JVASP-15320.zip,https://ndownloader.figshare.com/files/23611865"], "reference": "mp-4109", "search": "-As-Ba-Ru", "shear_modulus_gv": 42.43, "spg": "139", "spg_number": "139", "spg_symbol": "I4/mmm", "spillage": 0.757, "typ": "bulk", "xml_data_link": "<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-15320.xml target='_blank' >JVASP-15320</a>", "hash": "4039687895325974088789874822590544412281740959066776907715396564866461563068920692734556061475666457637495391247910527391872186747190152375124353373555992", "id": "MD_4039687895325974088789874"}

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PO_1002522096959774664937081

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2025-04-16T21:37:17

DS_soziqjohq6hm_0

1

VASP

DFT-OptB88vdW

-3.35998

[]

null

0

unknown

-0.31416

null

CO_1120334276579182969426578

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[ true, true, true ]

Fe3Ga

A3B

[ "Fe", "Ga" ]

[ 0.75, 0.25 ]

[ 31, 26, 26, 26 ]

4

2

0

[ 0, 0, 0 ]

[ "cfid_3d-8-18-2021_8075", "jdft_3d-8-18-2021_8075", "jdft_3d-12-12-2022_8076" ]

null

data/MD/7183/MD_1032813695087579176417183.json

data/MD/0766/MD_1564086396179656482410766.json

null

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PO_1002542857164719774419655

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2025-04-16T17:17:12

DS_soziqjohq6hm_0

1

VASP

DFT-OptB88vdW

-5.94697

[]

null

2.414

unknown

-5.5362

null

CO_2361776183474997216003462

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[ true, true, true ]

C4B24Mg2

B12C2Mg

A12B2C

[ "B", "C", "Mg" ]

[ 0.8, 0.13333333333333333, 0.06666666666666667 ]

[ 12, 12, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 6, 6, 6, 6 ]

30

3

0

[ 0, 0, 0 ]

[ "cfid_3d-8-18-2021_935", "jdft_3d-8-18-2021_935", "jdft_3d-12-12-2022_936" ]

null

data/MD/7183/MD_1032813695087579176417183.json

data/MD/7962/MD_1013837642374874473577962.json

null

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PO_1002505477809562789695775

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2025-04-16T18:28:12

DS_soziqjohq6hm_0

1

VASP

DFT-OptB88vdW

-5.28083

[]

null

0

unknown

-8.91204

null

CO_1085862697938753703340718

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[ true, true, true ]

CaCrO2

A2BC

[ "Ca", "Cr", "O" ]

[ 0.25, 0.25, 0.5 ]

[ 20, 24, 8, 8 ]

4

3

0

[ 0, 0, 0 ]

[ "cfid_3d-8-18-2021_54743", "jdft_3d-8-18-2021_54743", "jdft_3d-12-12-2022_54748" ]

null

data/MD/7183/MD_1032813695087579176417183.json

data/MD/6450/MD_3375201397823704678266450.json

null

{"crys": "trigonal", "density": 4.733, "dimensionality": "intercalated ion", "ehull": 0.3351, "formula": "CaCrO2", "jid": "JVASP-120951", "kpoint_length_unit": 20, "magmom_oszicar": 2.014, "magmom_outcar": 1.976, "nat": 4, "reference": "JQE-306063", "search": "-Ca-Cr-O", "spg": "166", "spg_number": "166", "spg_symbol": "R-3m", "typ": "bulk", "xml_data_link": "<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-120951.xml target='_blank' >JVASP-120951</a>", "hash": "3375201397823704678266450657271405231476458711155663042800401253162806165702109025268675658160424654188663694069412187314906138595627476382205260263112657", "id": "MD_3375201397823704678266450"}

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PO_1002545439818114527102816

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2025-04-16T17:25:54

DS_soziqjohq6hm_0

1

VASP

DFT-OptB88vdW

-2.21559

[]

null

0

unknown

1.11684

null

CO_1970218534610678317928001

1970218534610678317928001694801901911571158938137733089473265802865916285314964563626490769472103849735746046196715144897480754529311065996865721517611568

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[ true, true, true ]

Mg2Si4

MgSi2

A2B

[ "Mg", "Si" ]

[ 0.3333333333333333, 0.6666666666666666 ]

[ 12, 12, 14, 14, 14, 14 ]

6

2

0

[ 0, 0, 0 ]

[ "cfid_3d-8-18-2021_17841", "jdft_3d-8-18-2021_17841", "jdft_3d-12-12-2022_17842" ]

null

data/MD/7183/MD_1032813695087579176417183.json

data/MD/0546/MD_1322208252772731087410546.json

null

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PO_1002644388187588606589601

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2025-04-17T18:48:22

DS_soziqjohq6hm_0

1

VASP

DFT-OptB88vdW

-0.12678

[]

null

0

unknown

-0.88892

null

CO_1738180780445043264235841

1738180780445043264235841290738601280426714557057039223010734998448296434049081432139625088162732771134822600623376700837884017393335929279734267181848381

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[ [ 4.76037, 4.76037, 4.76037 ], [ 1.58679, 1.58679, 1.58679 ], [ 3.1735863471599837, 3.1735863471599837, 3.1735863471599837 ], [ 0, 0, 0 ] ]

[ true, true, true ]

Ag2GaLi

A2BC

[ "Ag", "Ga", "Li" ]

[ 0.5, 0.25, 0.25 ]

[ 3, 31, 47, 47 ]

4

3

0

[ 0, 0, 0 ]

[ "cfid_3d-8-18-2021_32966", "jdft_3d-8-18-2021_32966", "jdft_3d-12-12-2022_32968" ]

null

data/MD/7183/MD_1032813695087579176417183.json

data/MD/9425/MD_1280273537576154573679425.json

null

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PO_1002676970145135858187119

10026769701451358581871194698216596594193358163186658809141938878475166695827418803895690288984214760242988223977489561007321580720969512742739596480200652

2025-04-16T19:57:19

DS_soziqjohq6hm_0

1

VASP

DFT-OptB88vdW

-1.56936

[]

null

0

unknown

-0.75576

null

CO_3816923600957240323482308

3816923600957240323482308694439696352051581872678588510235040104542709508483798493178079439145194553757290980887270504801845507100905730854263092322802357

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[ [ 2.453605, 1.734965, 4.249775 ], [ 2.453605, 1.734965, 2.12489 ], [ 0.6134, 1.734965, 3.18733 ], [ 1.840205, 0, 3.18733 ], [ 4.29380875, 3.03618875, 7.43710625 ], [ 0.61340125, 0.43374125, 1.06244375 ] ]

[ true, true, true ]

Be4Cu2

Be2Cu

A2B

[ "Be", "Cu" ]

[ 0.6666666666666666, 0.3333333333333333 ]

[ 4, 4, 4, 4, 29, 29 ]

6

2

0

[ 0, 0, 0 ]

[ "cfid_3d-8-18-2021_41889", "jdft_3d-8-18-2021_41889", "jdft_3d-12-12-2022_41896" ]

null

data/MD/7183/MD_1032813695087579176417183.json

data/MD/4300/MD_8510417674301928242624300.json

null

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PO_1002609477014537123610018

1002609477014537123610018481068115699661465138983708935205361181831622612326281487048781472671250419623651554042338852773384846912950270743889135381919002

2025-04-16T21:52:07

DS_soziqjohq6hm_0

1

VASP

DFT-OptB88vdW

-1.96034

[]

null

0

unknown

-2.47376

null

CO_7953125591137706191337239

7953125591137706191337239137310247786453066679143867273204909177634734872617994558848100232225623573861845707938026474734757692179896082311037039930755661

5541043949417096531624720633042510544979794761988308275462261749152947743481096438911751408443800364812267238118582618812900014921298212277303122624718075

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[ [ -1.559473677361536, -4.733442076932319, 0.8771819801772488 ], [ -2.1537623962507624, -5.017431681835384, 3.7986081176036546 ], [ -2.4700318932768903, -3.227165489681113, 5.104043234644657 ], [ 0.5434703955891972, -3.5750557518512123, 1.6405828125744337 ] ]

[ true, true, true ]

CuLiS2

A2BC

[ "Cu", "Li", "S" ]

[ 0.25, 0.25, 0.5 ]

[ 3, 29, 16, 16 ]

4

3

0

[ 0, 0, 0 ]

[ "cfid_3d-8-18-2021_27419", "jdft_3d-8-18-2021_27419", "jdft_3d-12-12-2022_27421" ]

null

data/MD/7183/MD_1032813695087579176417183.json

data/MD/7128/MD_2687814169551527551227128.json

null

{"crys": "monoclinic", "density": 3.246, "dimensionality": "intercalated ion", "efg": [["Li", "b", "-0.026", "0.002", "0.003", "0.002", "-0.045", "-0.543", "0.003", "-0.543", "0.071"], ["Cu", "d", "4.811", "0.057", "0.029", "0.057", "-27.276", "10.752", "0.029", "10.752", "22.465"], ["S", "i", "41.935", "-0.05", "-0.047", "-0.05", "-148.68", "50.251", "-0.047", "50.251", "106.745"]], "ehull": 0.0929, "epsx": 10.369, "epsy": 17.2179, "epsz": 18.2805, "formula": "LiCuS2", "jid": "JVASP-79300", "kpoint_length_unit": 55, "magmom_oszicar": 0.0, "magmom_outcar": 0.0, "max_efg": 148.68, "nat": 4, "raw_files": ["OPT-LOPTICS,JVASP-79300.zip,https://ndownloader.figshare.com/files/25256330", "OPT-Bandst,JVASP-79300.zip,https://ndownloader.figshare.com/files/24003410", "DFT-SCF,JVASP-79300.zip,https://ndownloader.figshare.com/files/23502476"], "reference": "mp-753722", "search": "-Cu-Li-S", "spg": "12", "spg_number": "12", "spg_symbol": "C2/m", "typ": "bulk", "xml_data_link": "<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-79300.xml target='_blank' >JVASP-79300</a>", "hash": "2687814169551527551227128548561560613464772261753209043389411001074363602657244613687598494112297247469358080280339212785935119300994508307246089074101643", "id": "MD_2687814169551527551227128"}

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PO_1002632880249886963442019

10026328802498869634420194385484747857510146808894235017278749682043067254992832345734971148076357501197259313053602849763992749710047521532972946374464164

2025-04-16T18:57:59

DS_soziqjohq6hm_0

1

VASP

DFT-OptB88vdW

-5.14925

[]

null

0

unknown

-0.7906

null

CO_3931474631281584481959883

3931474631281584481959883312410222790872336474161771738208548400021412378981465394291002557928373654522843674307187624635274883575603130462489371336769235

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[ [ 8.79982886792776, -0.1112683563246236, 1.7036297368521796 ], [ 8.432113139590587, 2.781658240501679, 1.2146775728171597 ], [ -0.060049861083782, 0.4724297252104824, 2.918307310558978 ] ]

[ [ 7.1349709194162925, 1.3869787696932017, 2.9183100000016706 ], [ 13.898773675716214, 2.2467160183404964, 2.9183100000022812 ], [ 3.2731163242837873, 0.8961039816595037, 2.9183099999977187 ], [ 10.036919080583708, 1.7558412303067974, 2.918309999998329 ], [ 0, 0, 0 ] ]

[ true, true, true ]

FeTi4

A4B

[ "Fe", "Ti" ]

[ 0.2, 0.8 ]

[ 22, 22, 22, 22, 26 ]

5

2

0

[ 0, 0, 0 ]

[ "cfid_3d-8-18-2021_21283", "jdft_3d-8-18-2021_21283", "jdft_3d-12-12-2022_21285" ]

null

data/MD/7183/MD_1032813695087579176417183.json

data/MD/4974/MD_3337537738376751834154974.json

null

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PO_1002783476465610313642661

10027834764656103136426613379942130417787544229162575487851031658745496372543791161568203083522510130089820225127606337732155804142709842283693917262656765

2025-04-16T16:29:01

DS_soziqjohq6hm_0

1

VASP

DFT-TBmBJ

-3.27619

[]

null

0

unknown

1.05444

null

CO_5069668202498743815815115

5069668202498743815815115286497693145938263658594199397606023556870248170851678652677929335558350092265600853917811756008800427008218827837515081543690763

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[ [ -2.1352787780863136, 2.1352787780863136, 7.319276105232641 ], [ 2.1352787780863136, -2.1352787780863136, 7.319276105232641 ], [ 2.1352787780863136, 2.1352787780863136, -7.319276105232641 ] ]

[ [ 2.13528, 0, 3.65964 ], [ 0, 0, 0 ], [ 0, 0, 7.31928 ], [ 0, 2.13528, 3.65964 ] ]

[ true, true, true ]

BaBrHf2

A2BC

[ "Ba", "Br", "Hf" ]

[ 0.25, 0.25, 0.5 ]

[ 56, 72, 72, 35 ]

4

3

0

[ 0, 0, 0 ]

[ "cfid_3d-8-18-2021_4930", "jdft_3d-8-18-2021_4930", "jdft_3d-12-12-2022_4931" ]

null

data/MD/7183/MD_1032813695087579176417183.json

data/MD/6508/MD_1647343056920099895016508.json

null

{"bulk_modulus_kv": 42.99, "crys": "tetragonal", "density": 7.143, "dimensionality": "intercalated ion", "efg": [["Ba", "b", "-39.501", "-0.0", "-0.0", "-0.0", "-39.501", "-0.0", "-0.0", "-0.0", "79.003"], ["Br", "a", "-12.413", "-0.0", "-0.0", "-0.0", "-12.413", "-0.0", "-0.0", "-0.0", "24.826"], ["Hf", "d", "-20.077", "-0.0", "-0.0", "-0.0", "-20.077", "-0.0", "-0.0", "-0.0", "40.154"]], "ehull": 1.1467, "elastic_tensor": [[59.8, 97.8, 11.2, 0.0, -0.0, 0.0], [97.8, 59.8, 11.2, 0.0, 0.0, -0.0], [11.2, 11.2, 26.9, 0.0, -0.0, -0.0], [0.0, 0.0, 0.0, 46.1, 0.0, 0.0], [-0.0, 0.0, -0.0, 0.0, -8.6, -0.0], [0.0, -0.0, -0.0, 0.0, -0.0, -8.6]], "epsx": 107.618, "epsy": 107.618, "epsz": 72.2048, "formula": "BaHf2Br", "jid": "JVASP-69134", "kpoint_length_unit": 40, "magmom_oszicar": 0.0, "magmom_outcar": 0.0, "max_efg": 79.003, "mbj_bandgap": 0.0, "mepsx": 113.0337, "mepsy": 113.7963, "mepsz": 102.3531, "modes": [-84.32, -81.82, -55.59, -39.24, -37.85, -29.53, -21.03, -0.1, -0.02, 39.14, 50.64, 68.67, 129.9, 130.42, 202.72, 202.72], "nat": 4, "poisson": 0.64, "raw_files": ["FD-ELAST,JVASP-69134.zip,https://ndownloader.figshare.com/files/23079512", "OPT-LOPTICS,JVASP-69134.zip,https://ndownloader.figshare.com/files/25242719", "OPT-Bandst,JVASP-69134.zip,https://ndownloader.figshare.com/files/23979722", "TBMBJ,JVASP-69134.zip,https://ndownloader.figshare.com/files/23694545", "DFT-SCF,JVASP-69134.zip,https://ndownloader.figshare.com/files/23493671"], "reference": "auid-702dc337c43d6c55", "search": "-Ba-Br-Hf", "shear_modulus_gv": 7.53, "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-69134.xml target='_blank' >JVASP-69134</a>", "hash": "1647343056920099895016508845045241564731792944082778494075843889047076940089431852644369212568832837235013145306185448937126769594292977609567015416181604", "id": "MD_1647343056920099895016508"}

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PO_1002770363048358356722512

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2025-04-16T21:04:14

DS_soziqjohq6hm_0

1

VASP

DFT-OptB88vdW

-1.71381

[]

null

0

unknown

-2.63196

null

CO_5185316690187568066926517

5185316690187568066926517083923750775320998671916897149835018830372891900025499705860505282965959008053719558475722165560670548393343125022287214732998633

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[ [ 0, 3.0831753807384374, 3.0831753807384374 ], [ 3.0831753807384374, 0, 3.0831753807384374 ], [ 3.0831753807384374, 3.0831753807384374, 0 ] ]

[ [ 1.54159, 1.54159, 1.54159 ], [ 4.62477, 4.62477, 4.62477 ], [ 0, 0, 0 ], [ 3.0831738336400156, 3.0831738336400156, 3.0831738336400156 ] ]

[ true, true, true ]

LiMgPd2

A2BC

[ "Li", "Mg", "Pd" ]

[ 0.25, 0.25, 0.5 ]

[ 3, 12, 46, 46 ]

4

3

0

[ 0, 0, 0 ]

[ "cfid_3d-8-18-2021_35864", "jdft_3d-8-18-2021_35864", "jdft_3d-12-12-2022_35870" ]

null

data/MD/7183/MD_1032813695087579176417183.json

data/MD/3715/MD_1306220007190718971813715.json

null

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PO_1002749206727504103374051

10027492067275041033740518946898634362636361532050075576615829232260176776826585504136902129795470831816000186221115695899144679039285248743131523447793975

2025-04-16T16:50:09

DS_soziqjohq6hm_0

1

VASP

DFT-OptB88vdW

-6.46386

[]

null

0

unknown

-3.15669

null

CO_3772644010019611494375217

3772644010019611494375217185486970031187419671278228879324331214070471037951958724181333510121937085777846779044725465040871245765099518106608551580448870

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[ [ -0.9880912752566533, -3.405275286205377, -0.007229266333722339 ], [ 0.7876088889271041, -1.6969085385916336, 0.02979677165456614 ], [ 1.7144034715151786, -0.7761645380514168, 0.21420031268078685 ] ]

[ true, true, true ]

LaN2

A2B

[ "La", "N" ]

[ 0.3333333333333333, 0.6666666666666666 ]

[ 57, 7, 7 ]

3

2

0

[ 0, 0, 0 ]

[ "cfid_3d-8-18-2021_54092", "jdft_3d-8-18-2021_54092", "jdft_3d-12-12-2022_54097" ]

null

data/MD/7183/MD_1032813695087579176417183.json

data/MD/0810/MD_3309482239532446547450810.json

null

{"Tc_supercon": 20.403702269361062, "bulk_modulus_kv": 130.57, "crys": "triclinic", "density": 6.369, "dimensionality": "3D-bulk", "ehull": 0.0014, "elastic_tensor": [[176.3, 99.4, 51.4, -6.9, 16.4, -2.0], [99.4, 177.4, 52.5, -6.7, -2.5, 16.8], [51.4, 52.5, 414.8, -5.3, -3.3, -3.8], [-6.9, -6.7, -5.3, 80.8, 10.1, 8.0], [16.4, -2.5, -3.3, 10.1, 23.4, 1.4], [-2.0, 16.8, -3.8, 8.0, 1.4, 23.8]], "epsx": 8.6688, "epsy": 11.5848, "epsz": 6.5675, "formula": "LaN2", "jid": "JVASP-118592", "kpoint_length_unit": 30, "magmom_oszicar": 0.0, "magmom_outcar": 0.0, "nat": 3, "poisson": 0.33, "reference": "JQE-550783", "search": "-La-N", "shear_modulus_gv": 63.28, "spg": "2", "spg_number": "2", "spg_symbol": "P-1", "typ": "bulk", "xml_data_link": "<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-118592.xml target='_blank' >JVASP-118592</a>", "hash": "3309482239532446547450810378920282819323503103219312376427854033091775578850453370954234029612191351367796479836078214361356337896636433641594471380455020", "id": "MD_3309482239532446547450810"}

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PO_1002786574929796812135722

1002786574929796812135722042821394296848435339037259172623518955103385675116071371490145946600973839251902990880340693303264761593242935440940665629536981

2025-04-16T19:05:33

DS_soziqjohq6hm_0

1

VASP

DFT-TBmBJ

-6.44368

[]

null

0

unknown

-3.61735

null

CO_2399108664353191285917262

2399108664353191285917262545226178287692766609116894061207502767371735541655271311377605978543917026934797517464715633018678418424196779548524743223853786

1410443288859656998379797160292283053250099835063022334341860732471953628784186317117280042983380102458363022659452235262087151363988428758181934551757211

[ [ 3.794573219671968, 1.2730898e-9, -1.4562629500620106 ], [ -0.5588773959418172, 3.753191085766235, -1.456262952433555 ], [ 0.0478932515375306, 0.055552195758366, 5.796671844442695 ] ]

[ [ 0, 0, 0 ], [ 2.0076880314519725, 2.3287877341165975, -0.4404506760177448 ], [ 1.2758919685480279, 1.4799522658834026, 3.3246006760177447 ], [ 2.7301525, 0.9660725, 1.4420749999999998 ], [ 0.5534275000000001, 2.8426675, 1.4420749999999998 ] ]

[ true, true, true ]

Ir2Si2U

A2B2C

[ "Ir", "Si", "U" ]

[ 0.4, 0.4, 0.2 ]

[ 92, 14, 14, 77, 77 ]

5

3

0

[ 0, 0, 0 ]

[ "cfid_3d-8-18-2021_41734", "jdft_3d-8-18-2021_41734", "jdft_3d-12-12-2022_41741" ]

null

data/MD/7183/MD_1032813695087579176417183.json

data/MD/0089/MD_4302967085848927636590089.json

null

{"avg_elec_mass": 0.0, "avg_hole_mass": 0.0, "bulk_modulus_kv": 195.77, "crys": "tetragonal", "density": 13.55, "dimensionality": "3D-bulk", "effective_masses_300K": {"n": [0.0, 0.0, 0.0], "p": [0.0, 0.0, 0.0]}, "efg": [["U", "a", "65.778", "-0.0", "-0.0", "-0.0", "65.778", "-0.0", "-0.0", "-0.0", "-131.556"], ["Si", "e", "-4.354", "-0.0", "-0.0", "-0.0", "-4.354", "0.0", "-0.0", "0.0", "8.707"], ["Ir", "d", "7.811", "-0.0", "-0.0", "-0.0", "7.811", "0.0", "-0.0", "0.0", "-15.622"]], "ehull": 0.0128, "elastic_tensor": [[303.5, 149.5, 122.3, -0.0, -0.0, -0.0], [149.5, 303.5, 122.3, -0.0, -0.0, -0.0], [122.3, 122.3, 366.7, 0.0, -0.0, -0.0], [-0.0, -0.0, 0.0, 149.8, 0.0, 0.0], [-0.0, -0.0, -0.0, 0.0, 93.4, -0.0], [-0.0, -0.0, -0.0, 0.0, -0.0, 93.4]], "epsx": 94.4195, "epsy": 92.926, "epsz": 69.3881, "formula": "USi2Ir2", "icsd": "44666", "jid": "JVASP-17649", "kpoint_length_unit": 25, "magmom_oszicar": 2.076, "magmom_outcar": 1.89, "max_efg": 131.556, "mbj_bandgap": 0.0, "mepsx": 125.539, "mepsy": 124.4524, "mepsz": 99.1456, "modes": [-0.07, -0.05, -0.05, 59.77, 59.77, 84.22, 97.26, 97.88, 99.32, 103.8, 105.41, 108.42, 160.91, 161.56, 296.51, 320.97, 326.0, 337.37, 342.6, 344.4, 423.38, 487.17], "n-Seebeck": 4.01, "n-powerfact": 200.27999999999997, "nat": 5, "ncond": 1013738.5566666666, "nkappa": 1463090466666667.0, "p-Seebeck": 3.956666666666667, "p-powerfact": 197.10666666666668, "pcond": 1015026.9500000001, "pkappa": 1466748033333332.8, "poisson": 0.28, "raw_files": ["FD-ELAST,JVASP-17649.zip,https://ndownloader.figshare.com/files/23009447", "OPT-LOPTICS,JVASP-17649.zip,https://ndownloader.figshare.com/files/24251876", "OPT-Bandst,JVASP-17649.zip,https://ndownloader.figshare.com/files/23814545", "TBMBJ,JVASP-17649.zip,https://ndownloader.figshare.com/files/23620937", "DFT-SCF,JVASP-17649.zip,https://ndownloader.figshare.com/files/23245067"], "reference": "mp-20260", "search": "-Ir-Si-U", "shear_modulus_gv": 105.96, "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-17649.xml target='_blank' >JVASP-17649</a>", "hash": "4302967085848927636590089276009192860160804467715405063508094069044634386722182779130123725774770574077861327192572801201344364420073289115041177605709687", "id": "MD_4302967085848927636590089"}

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PO_1002891955644678053237088

10028919556446780532370884503772083006298296113281196179196664300176908250041015670090787762431862322837630604829889610999086126999189510502359632411129478

2025-04-16T17:32:46

DS_soziqjohq6hm_0

1

VASP

DFT-OptB88vdW

-6.38301

[]

null

0

unknown

-13.02385

null

CO_1314155384087900891153468

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[ [ 3.7565222563258485, 0, 0 ], [ 0, 3.7565222563258485, 0 ], [ 0, 0, 3.7565222563258485 ] ]

[ [ 0, 0, 0 ], [ 1.87826, 1.87826, 1.87826 ], [ 1.87826, 1.87826, 0 ], [ 1.87826, 0, 1.87826 ], [ 0, 1.87826, 1.87826 ] ]

[ true, true, true ]

O3ScV

A3BC

[ "O", "Sc", "V" ]

[ 0.6, 0.2, 0.2 ]

[ 21, 23, 8, 8, 8 ]

5

3

0

[ 0, 0, 0 ]

[ "cfid_3d-8-18-2021_43503", "jdft_3d-8-18-2021_43503", "jdft_3d-12-12-2022_43511" ]

null

data/MD/7183/MD_1032813695087579176417183.json

data/MD/0210/MD_3827102075738236012760210.json

null

{"crys": "cubic", "density": 4.508, "dimensionality": "intercalated ion", "efg": [["Sc", "a", "-0.0", "0.0", "0.0", "0.0", "0.0", "-0.0", "0.0", "-0.0", "-0.0"], ["V", "b", "0.0", "0.0", "0.0", "0.0", "-0.0", "-0.0", "0.0", "-0.0", "0.0"], ["O", "c", "6.76", "0.0", "0.0", "0.0", "6.76", "-0.0", "0.0", "-0.0", "-13.52"]], "ehull": 0.5449, "epsx": 79.3599, "epsy": 79.3599, "epsz": 79.3599, "formula": "ScVO3", "jid": "JVASP-39138", "kpoint_length_unit": 75, "magmom_oszicar": 0.0, "magmom_outcar": 0.0, "max_efg": 13.52, "nat": 5, "raw_files": ["OPT-LOPTICS,JVASP-39138.zip,https://ndownloader.figshare.com/files/24298766", "OPT-Bandst,JVASP-39138.zip,https://ndownloader.figshare.com/files/23911898", "DFT-SCF,JVASP-39138.zip,https://ndownloader.figshare.com/files/23355263"], "reference": "mp-972978", "search": "-O-Sc-V", "spg": "221", "spg_number": "221", "spg_symbol": "Pm-3m", "typ": "bulk", "xml_data_link": "<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-39138.xml target='_blank' >JVASP-39138</a>", "hash": "3827102075738236012760210629729027867674740628848166556293394578188575119754802296331650929391239961664452699366705061707086905403299219596259970500660623", "id": "MD_3827102075738236012760210"}

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PO_1002896047349413686025405

1002896047349413686025405708680691210498691503733687586317290017271722900655252380528458151179322458345137331185845334122510008568972462275473463123601813

2025-04-16T18:09:29

DS_soziqjohq6hm_0

1

VASP

DFT-OptB88vdW

-2.52223

[]

null

0

unknown

0.42564

null

CO_1314501618459390680166599

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[ [ -1.8286425558564425, 1.8286425558564425, 4.023259845790824 ], [ 1.8286425558564425, -1.8286425558564425, 4.023259845790824 ], [ 1.8286425558564425, 1.8286425558564425, -4.023259845790824 ] ]

[ [ 0, 1.82864, 2.01163 ], [ 0, 0, 0 ], [ 1.82864, 0, 2.01163 ], [ 0, 0, 4.02326 ] ]

[ true, true, true ]

BeGa2Re

A2BC

[ "Be", "Ga", "Re" ]

[ 0.25, 0.5, 0.25 ]

[ 4, 31, 31, 75 ]

4

3

0

[ 0, 0, 0 ]

[ "cfid_3d-8-18-2021_9645", "jdft_3d-8-18-2021_9645", "jdft_3d-12-12-2022_9646" ]

null

data/MD/7183/MD_1032813695087579176417183.json

data/MD/9417/MD_5164762095797510207699417.json

null

{"crys": "tetragonal", "density": 10.327, "dimensionality": "intercalated ion", "ehull": 0.2408, "epsx": 35.6327, "epsy": 35.6327, "epsz": 24.6193, "formula": "BeGa2Re", "jid": "JVASP-71648", "kpoint_length_unit": 40, "magmom_oszicar": 0.516, "magmom_outcar": 0.478, "nat": 4, "raw_files": ["OPT-LOPTICS,JVASP-71648.zip,https://ndownloader.figshare.com/files/25249505", "OPT-Bandst,JVASP-71648.zip,https://ndownloader.figshare.com/files/23986685", "DFT-SCF,JVASP-71648.zip,https://ndownloader.figshare.com/files/23493887"], "reference": "auid-1b596e2d95a1f8c6", "search": "-Be-Ga-Re", "spg": "119", "spg_number": "119", "spg_symbol": "I-4m2", "typ": "bulk", "xml_data_link": "<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-71648.xml target='_blank' >JVASP-71648</a>", "hash": "5164762095797510207699417053902241223560235563753073657783996864741421593988873457663067919707647227103724850400307373407771405216461905092836619485213070", "id": "MD_5164762095797510207699417"}

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PO_1002945385800629013927712

10029453858006290139277126366646734065835613788004421267327039106426852901835063830731249397849042868670164794811439428072790415702334468179132283127641493

2025-04-16T18:29:47

DS_soziqjohq6hm_0

1

VASP

DFT-OptB88vdW

-2.24593

[]

null

0

unknown

-0.7096

null

CO_7047597761946040977662607

704759776194604097766260782262368862378834453849801929902766761044960162105348281113624573270049180433002178146563413075805264660920966696967566355406778

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[ [ 3.223544856659709, 0, 0 ], [ 0, 3.223544856659709, 0 ], [ 0, 0, 6.5830824456494055 ] ]

[ [ 0, 0, 6.202215557045321 ], [ 1.61177, 1.61177, 1.5731966863301239 ], [ 1.61177, 1.61177, 6.0310974020721595 ], [ 0, 0, 2.651190354552393 ] ]

[ true, true, true ]

Be2BrPt

A2BC

[ "Be", "Br", "Pt" ]

[ 0.5, 0.25, 0.25 ]

[ 4, 4, 78, 35 ]

4

3

0

[ 0, 0, 0 ]

[ "cfid_3d-8-18-2021_10501", "jdft_3d-8-18-2021_10501", "jdft_3d-12-12-2022_10502" ]

null

data/MD/7183/MD_1032813695087579176417183.json

data/MD/5503/MD_5108714325483974239325503.json

null

{"crys": "tetragonal", "density": 7.113, "dimensionality": "intercalated ion", "ehull": 0.489, "epsx": 32.9585, "epsy": 32.9585, "epsz": 7.8707, "formula": "Be2PtBr", "jid": "JVASP-71259", "kpoint_length_unit": 90, "magmom_oszicar": 0.0, "magmom_outcar": 0.0, "nat": 4, "raw_files": ["OPT-LOPTICS,JVASP-71259.zip,https://ndownloader.figshare.com/files/25244438", "OPT-Bandst,JVASP-71259.zip,https://ndownloader.figshare.com/files/23989655"], "reference": "auid-0f6868f27399548f", "search": "-Be-Br-Pt", "spg": "99", "spg_number": "99", "spg_symbol": "P4mm", "typ": "bulk", "xml_data_link": "<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-71259.xml target='_blank' >JVASP-71259</a>", "hash": "5108714325483974239325503990597418607546950006180887998004492986241042202161494584507228625822352085534659852425643858770943181873599904307883519621270648", "id": "MD_5108714325483974239325503"}

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PO_1002989882093136046902682

10029898820931360469026826715020081267165118742492802588115512320276278893773317944116692934005526324087208723451335699688578397593550621727958983945047544

2025-04-16T17:29:32

DS_soziqjohq6hm_0

1

VASP

DFT-OptB88vdW

-5.02596

[]

null

0

unknown

-3.38496

null

CO_5525992760163462318463381

5525992760163462318463381663032167841175078057456599436351802963741902315311197418693318656034832133986350002164789987451948629945186236271470641075297039

11523771597875782627166207537953818692153517818233464612000926674479942738430235506206481628515472151546890828760837752236378315046387393435101146391147727

[ [ 2.9413392012667474, 0, 0 ], [ 0, 2.9413392012667474, 0 ], [ 0, 0, 4.8712845557602895 ] ]

[ [ 1.4706711741920746, 1.4706711741920746, 2.712275756099014 ], [ 0, 0, 0.2085489553916493 ], [ 0, 0, 2.312111747888051 ], [ 1.4706711741920746, 1.4706711741920746, 4.558339510332792 ] ]

[ true, true, true ]

N2TiZn

A2BC

[ "N", "Ti", "Zn" ]

[ 0.5, 0.25, 0.25 ]

[ 22, 30, 7, 7 ]

4

3

0

[ 0, 0, 0 ]

[ "cfid_3d-8-18-2021_49359", "jdft_3d-8-18-2021_49359", "jdft_3d-12-12-2022_49367" ]

null

data/MD/7183/MD_1032813695087579176417183.json

data/MD/3935/MD_7706134974853483363233935.json

null

{"Tc_supercon": 0.000468940882478158, "bulk_modulus_kv": 181.7, "crys": "tetragonal", "density": 5.567, "dimensionality": "3D-bulk", "ehull": 0.1482, "elastic_tensor": [[428.7, 93.2, 105.1, -0.0, 0.0, 0.0], [93.2, 428.7, 105.1, 0.0, 0.0, 0.0], [105.1, 105.1, 171.1, 0.0, -0.0, -0.0], [-0.0, 0.0, 0.0, 78.1, 0.0, 0.0], [0.0, 0.0, -0.0, 0.0, 72.5, 0.0], [0.0, 0.0, -0.0, 0.0, 0.0, 72.5]], "epsx": 11.5593, "epsy": 11.5593, "epsz": 12.015, "formula": "TiZnN2", "jid": "JVASP-116346", "kpoint_length_unit": 35, "magmom_oszicar": 0.0, "magmom_outcar": 0.0, "nat": 4, "poisson": 0.28, "reference": "JQE-632073", "search": "-N-Ti-Zn", "shear_modulus_gv": 92.96, "spg": "99", "spg_number": "99", "spg_symbol": "P4mm", "typ": "bulk", "xml_data_link": "<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-116346.xml target='_blank' >JVASP-116346</a>", "hash": "7706134974853483363233935783278113685558905150633882290318938426697551099927883892719335423759422650327956749838888633877782008502992784552894169321899814", "id": "MD_7706134974853483363233935"}

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PO_1003092502396257789216944

10030925023962577892169445200131709903720598586709923634601412174056668818523076105458474676177949414372919975219076112920801133632892188412117133617348823

2025-04-16T16:45:28

DS_soziqjohq6hm_0

1

VASP

DFT-OptB88vdW

-5.23727

[]

null

0

unknown

-73.302

null

CO_1338338505655880656378567

13383385056558806563785676691819763082881660878965789544916651399733287083283991080282079622736830323729549263590162705198027768107591675600806770117075723

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[ [ 0, 0, 10.931526930271819 ], [ 0, 0, 3.6414469302718144 ], [ 2.957969999999979, 1.7077833333333456, 5.951161730461287 ], [ 2.1068705298906328e-14, 3.415566666666655, 8.661306675779901 ], [ 2.1068705298906328e-14, 3.415566666666655, 13.24124173046129 ], [ 2.957969999999979, 1.7077833333333456, 1.371226675779905 ], [ 0, 0, 7.293466150177905 ], [ 0, 0, 0.0033861501779098675 ], [ 2.957969999999979, 1.7077833333333456, 12.202792443045615 ], [ 2.1068705298906328e-14, 3.415566666666655, 4.912712443045615 ], [ 2.1068705298906328e-14, 3.415566666666655, 2.396621388303747 ], [ 2.957969999999979, 1.7077833333333456, 9.68670138830375 ], [ 2.2860715970141913e-13, 5.032615542740842, 3.663567978174877 ], [ 4.358376588646317, 2.5163077713706192, 10.953647978174876 ], [ 1.5575634113538483, 2.51630777137026, 10.953647978174876 ], [ 2.9579699999997704, 0.09073445725915734, 10.953647978174876 ], [ 1.5558756245472405, 0.8982844519524245, 8.53810130204529 ], [ 4.36006437545286, 0.8982844519522497, 8.53810130204529 ], [ 2.9579699999998996, 3.326781096095326, 8.53810130204529 ], [ 1.3940900756031005, 4.220444267277391, 6.006538641819727 ], [ 1.5638799243969, 0.9029057327226094, 13.296618641819732 ], [ 5.498622858243263e-13, 1.8058114654442665, 6.006538641819727 ], [ 1.4020943754527588, 4.225065548047576, 1.2480213020452908 ], [ -1.40209437545286, 4.22506554804775, 1.2480213020452908 ], [ 1.0107571828724675e-13, 1.796568903904674, 1.2480213020452908 ], [ 1.4004065886461519, 2.6070422286297403, 3.663567978174877 ], [ 4.352060075603652, 0.9029057327216572, 13.296618641819732 ], [ 2.9579699999994498, 3.317538534555734, 13.296618641819732 ], [ -1.3940900756036507, 4.220444267278345, 6.006538641819727 ], [ -1.4004065886463168, 2.6070422286293797, 3.663567978174877 ] ]

[ true, true, true ]

Ba6Ho2Ir2O18Ru2

Ba3HoIrO9Ru

A9B3CDE

[ "Ba", "Ho", "Ir", "O", "Ru" ]

[ 0.2, 0.06666666666666667, 0.06666666666666667, 0.6, 0.06666666666666667 ]

[ 56, 56, 56, 56, 56, 56, 67, 67, 44, 44, 77, 77, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8 ]

30

5

0

[ 0, 0, 0 ]

[ "cfid_3d-8-18-2021_51250", "jdft_3d-8-18-2021_51250", "jdft_3d-12-12-2022_51258" ]

null

data/MD/7183/MD_1032813695087579176417183.json

data/MD/3168/MD_5078491652496164945803168.json

null

{"bulk_modulus_kv": 127.88, "crys": "hexagonal", "density": 7.622, "dimensionality": "intercalated ion", "ehull": 0.0, "elastic_tensor": [[205.8, 80.6, 87.2, -0.0, 0.0, 0.0], [80.6, 205.8, 87.2, 0.0, -0.0, -0.0], [87.2, 87.2, 229.3, -0.0, -0.0, -0.0], [0.0, 0.0, -0.0, 62.6, 0.0, -0.0], [0.0, -0.0, -0.0, 0.0, 36.5, -0.0], [0.0, -0.0, -0.0, -0.0, -0.0, 36.5]], "formula": "Ba3HoIrRuO9", "jid": "JVASP-117038", "kpoint_length_unit": 30, "magmom_oszicar": 2.764, "magmom_outcar": 2.473999999999999, "nat": 30, "poisson": 0.32, "reference": "mp-1228398", "search": "-Ba-Ho-Ir-O-Ru", "shear_modulus_gv": 52.85, "spg": "186", "spg_number": "186", "spg_symbol": "P6_3mc", "typ": "bulk", "xml_data_link": "<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-117038.xml target='_blank' >JVASP-117038</a>", "hash": "5078491652496164945803168878922783930464409874358197836261619710413751139218246176323570544303784221886941602483796026729575855471799631401743859250834972", "id": "MD_5078491652496164945803168"}

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PO_1003042495011274624436199

10030424950112746244361997703088995266691086850660417735361937695672381664705520413846354592914560015339410287210391298469864615801045420276079388468947144

2025-04-16T21:30:02

DS_soziqjohq6hm_0

1

VASP

DFT-OptB88vdW

-0.81164

[]

null

0

unknown

3.27492

null

CO_3173790846286609632789391

3173790846286609632789391982690382911562253611167380667928869559763923310261799678044082066743324935502402222900359540338446731963230646038539327381814344

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[ [ 4.667534144227936, 1.56911e-11, 0 ], [ -2.3337670720381927, 4.04220314187871, 0 ], [ 0, 0, 2.567892485424555 ] ]

[ [ 2.3337586628258338, 1.3473988141098956, 0 ], [ 0, 0, 0 ], [ -0.000007479069425816552, 2.6947976283441837, 0 ] ]

[ true, true, true ]

BSeZn

ABC

[ "B", "Se", "Zn" ]

[ 0.3333333333333333, 0.3333333333333333, 0.3333333333333333 ]

[ 30, 5, 34 ]

3

0

[ 0, 0, 0 ]

[ "cfid_3d-8-18-2021_54564", "jdft_3d-8-18-2021_54564", "jdft_3d-12-12-2022_54570" ]

null

data/MD/7183/MD_1032813695087579176417183.json

data/MD/6996/MD_6896660406342347887726996.json

null

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PO_1003094893944664133176882

10030948939446641331768827727999161815569887221581692722923541765556326797695145203169898804918368602326335883311770423639827677613384910976509772955201870

2025-04-16T15:45:50

DS_soziqjohq6hm_0

1

VASP

DFT-OptB88vdW

0.37548

[]

null

0

unknown

4.91646

null

CO_6757141789233416465193204

6757141789233416465193204423583424840878386431802134795111111206789717899546744739851953549503479342960397500389020563275859491340453909464203882070789757

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[ [ 0, 5.065536741548641, 5.065536741548641 ], [ 5.065536741548641, 0, 5.065536741548641 ], [ 5.065536741548641, 5.065536741548641, 0 ] ]

[ [ 6.335729882088349, 3.7953450523716294, 3.7953450523716294 ], [ 6.335729882088349, 6.335729882088349, 6.335729882088349 ], [ 3.7953450523716294, 6.335729882088349, 3.7953450523716294 ], [ 3.7953450523716294, 3.7953450523716294, 6.335729882088349 ], [ 2.53277, 2.53277, 2.53277 ], [ 0, 0, 0 ] ]

[ true, true, true ]

Ba4MgTi

A4BC

[ "Ba", "Mg", "Ti" ]

[ 0.6666666666666666, 0.16666666666666666, 0.16666666666666666 ]

[ 56, 56, 56, 56, 12, 22 ]

6

3

0

[ 0, 0, 0 ]

[ "cfid_3d-8-18-2021_1232", "jdft_3d-8-18-2021_1232", "jdft_3d-12-12-2022_1233" ]

null

data/MD/7183/MD_1032813695087579176417183.json

data/MD/0700/MD_6506849396227475073670700.json

null

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PO_1003082999248846147120014

10030829992488461471200149118866660854967790314315850442216656503853230051496495293776711419645702282487433081498014648534053041846418827043093832673896213

2025-04-16T21:13:01

DS_soziqjohq6hm_0

1

VASP

DFT-TBmBJ

-1.63884

[]

null

0

unknown

0.2618

null

CO_7843981154965273503995377

7843981154965273503995377527342003578442104168465041138777582201091200893645763333866568572369098175080177840481798473816332640957718826087561615637772270

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[ [ 2.989805125676334, 0, 0 ], [ 0, 2.989805125676334, 0 ], [ 0, 0, 2.989805125676334 ] ]

[ [ 0, 0, 0 ], [ 1.494905, 1.494905, 1.494905 ] ]

[ true, true, true ]

MnZn

AB

[ "Mn", "Zn" ]

[ 0.5, 0.5 ]

[ 25, 30 ]

2

0

[ 0, 0, 0 ]

[ "cfid_3d-8-18-2021_36140", "jdft_3d-8-18-2021_36140", "jdft_3d-12-12-2022_36146" ]

null

data/MD/7183/MD_1032813695087579176417183.json

data/MD/2214/MD_1167944717797617074402214.json

null

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PO_1003042302391588248411218

10030423023915882484112180469499200438937741250821210827751482376266603061089529460555508149354695136704225651779702398155275175161096908017986515652987395

2025-04-16T21:27:46

DS_soziqjohq6hm_0

1

VASP

DFT-TBmBJ

-1.87543

[]

null

0

unknown

-0.35802

null

CO_8486605261206611020086535

8486605261206611020086535315818392266527716203394496828503193942481414203291469190025661768817372283654471294181485492076345793821078066216283160704325694

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[ [ 6.34200013883599, 0.6561373743022215, 0 ], [ 0.7550788912883497, 3.7296186402083227, 0 ], [ 0, 0, 2.8319529538510624 ] ]

[ [ 2.3641748156015265, -0.5979690776462167, 0 ], [ -1.1107909954024027, 0.10591077794857098, 0 ], [ 0.6772148396477755, 1.6851042254037314, 0 ] ]

[ true, true, true ]

AlNaP

ABC

[ "Al", "Na", "P" ]

[ 0.3333333333333333, 0.3333333333333333, 0.3333333333333333 ]

[ 11, 13, 15 ]

3

0

[ 0, 0, 0 ]

[ "cfid_3d-8-18-2021_52274", "jdft_3d-8-18-2021_52274", "jdft_3d-12-12-2022_52280" ]

null

data/MD/7183/MD_1032813695087579176417183.json

data/MD/3121/MD_2715860267216816328663121.json

null

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PO_1003124880425686480467706

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2025-04-16T21:09:01

DS_soziqjohq6hm_0

1

VASP

DFT-OptB88vdW

-2.22249

[]

null

0

unknown

-1.80944

null

CO_1272645097286256341048767

12726450972862563410487673707933141248336520706937138868842601500376914007058601025113095497489677796283533850218090897748191310814154172464126610896263431

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[ [ 0, 0, 0 ], [ 3.36503, 3.36503, 3.36503 ], [ 1.682521730059983, 1.682521730059983, 1.682521730059983 ], [ 5.0475449999999995, 5.0475449999999995, 5.0475449999999995 ] ]

[ true, true, true ]

AlSc2Zn

A2BC

[ "Al", "Sc", "Zn" ]

[ 0.25, 0.5, 0.25 ]

[ 21, 21, 13, 30 ]

4

3

0

[ 0, 0, 0 ]

[ "cfid_3d-8-18-2021_32898", "jdft_3d-8-18-2021_32898", "jdft_3d-12-12-2022_32900" ]

null

data/MD/7183/MD_1032813695087579176417183.json

data/MD/1735/MD_4963641840279095798111735.json

null

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PO_1003103450211813143761210

10031034502118131437612106298321422687880228906559705996231857329308321040170133723018656115938955973030291684381929048145436082747346293464618966009011020

2025-04-16T17:16:57

DS_soziqjohq6hm_0

1

VASP

DFT-OptB88vdW

-4.08819

[]

null

0

unknown

-3.5047

null

CO_8385922197329940023698854

8385922197329940023698854665770136810753433090838183526528543141821650923926252280232819147610318331758007658981761699948575351643652839715849565057548492

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[ true, true, true ]

As2Co2Eu

A2B2C

[ "As", "Co", "Eu" ]

[ 0.4, 0.4, 0.2 ]

[ 63, 27, 27, 33, 33 ]

5

3

0

[ 0, 0, 0 ]

[ "cfid_3d-8-18-2021_28648", "jdft_3d-8-18-2021_28648", "jdft_3d-12-12-2022_28650" ]

null

data/MD/7183/MD_1032813695087579176417183.json

data/MD/6952/MD_3632324700803761248796952.json

null

{"crys": "tetragonal", "density": 8.541, "dimensionality": "3D-bulk", "efg": [["Eu", "a", "9.855", "-0.0", "-0.0", "-0.0", "9.855", "0.0", "-0.0", "0.0", "-19.711"], ["Co", "d", "5.928", "-0.0", "-0.0", "-0.0", "5.928", "0.0", "-0.0", "0.0", "-11.856"], ["As", "e", "-61.216", "0.0", "0.0", "0.0", "-61.216", "-0.0", "0.0", "-0.0", "122.431"]], "ehull": 0.0, "epsx": 101.2188, "epsy": 102.8913, "epsz": 159.4254, "formula": "EuCo2As2", "icsd": "602464,610063", "jid": "JVASP-85215", "kpoint_length_unit": 65, "magmom_oszicar": 1.488, "magmom_outcar": 1.486, "max_efg": 122.431, "nat": 5, "raw_files": ["OPT-LOPTICS,JVASP-85215.zip,https://ndownloader.figshare.com/files/25253699", "OPT-Bandst,JVASP-85215.zip,https://ndownloader.figshare.com/files/24010190", "DFT-SCF,JVASP-85215.zip,https://ndownloader.figshare.com/files/23543489"], "reference": "mp-570456", "search": "-As-Co-Eu", "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-85215.xml target='_blank' >JVASP-85215</a>", "hash": "3632324700803761248796952651158080150789252532697909488269832591299417083173437166373907179045806693597186161621323477579196343555630956082053049859221319", "id": "MD_3632324700803761248796952"}

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PO_1003194658041295617555976

10031946580412956175559765322749775654507252132078909388504537525269269014937767603169964657094951502937804652887507174039870831905698490022805155648455763

2025-04-16T17:31:20

DS_soziqjohq6hm_0

1

VASP

DFT-OptB88vdW

-5.29078

[]

null

4.402

unknown

-56.0064

null

CO_9442796792905078967365131

9442796792905078967365131480127242194118912062454037472883819901368322983704875585955794636320269451881015326503400352467975689860509451519945630008124478

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[ true, true, true ]

Ca2O12Si4Zn2

CaO6Si2Zn

A6B2CD

[ "Ca", "O", "Si", "Zn" ]

[ 0.1, 0.6, 0.2, 0.1 ]

[ 20, 20, 30, 30, 14, 14, 14, 14, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8 ]

20

4

0

[ 0, 0, 0 ]

[ "cfid_3d-8-18-2021_41167", "jdft_3d-8-18-2021_41167", "jdft_3d-12-12-2022_41174" ]

null

data/MD/7183/MD_1032813695087579176417183.json

data/MD/6957/MD_9187947027965687708076957.json

null

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PO_1003138799503161693379191

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2025-04-17T18:16:17

DS_soziqjohq6hm_0

1

VASP

DFT-OptB88vdW

-4.45107

[]

null

0

unknown

-1.3213

null

CO_1241958437122059847379106

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[ [ 0, 0, 0 ], [ -0.8624574085700065, 1.22688998851, 1.482268517730004 ] ]

[ true, true, true ]

CoO

AB

[ "Co", "O" ]

[ 0.5, 0.5 ]

[ 27, 8 ]

2

0

[ 0, 0, 0 ]

[ "cfid_3d-8-18-2021_22400", "jdft_3d-8-18-2021_22400", "jdft_3d-12-12-2022_22402" ]

null

data/MD/7183/MD_1032813695087579176417183.json

data/MD/2344/MD_1291619290473341418772344.json

null

{"bulk_modulus_kv": 165.31, "crys": "cubic", "density": 6.606, "dimensionality": "3D-bulk", "efg": [["Co", "a", "-0.23", "0.0", "0.0", "0.0", "-0.23", "0.0", "0.0", "0.0", "0.46"], ["O", "b", "-0.318", "0.0", "-0.0", "0.0", "-0.318", "0.0", "-0.0", "0.0", "0.636"]], "ehull": 0.3109, "elastic_tensor": [[209.7, 145.2, 138.8, 0.0, 0.0, -0.0], [145.2, 209.7, 138.8, 0.0, -0.0, 0.0], [138.8, 138.8, 222.8, 0.0, 0.0, 0.0], [0.0, 0.0, 0.0, 39.1, 0.0, 0.0], [0.0, -0.0, 0.0, 0.0, 32.4, 0.0], [-0.0, 0.0, 0.0, 0.0, 0.0, 32.4]], "epsx": 105.3272, "epsy": 104.9326, "epsz": 104.5743, "formula": "CoO", "icsd": "53059", "jid": "JVASP-7887", "kpoint_length_unit": 35, "magmom_oszicar": 2.78, "magmom_outcar": 2.73, "max_efg": 0.636, "modes": [-159.48, -154.95, 0.07, 0.08], "nat": 2, "poisson": 0.4, "raw_files": ["FD-ELAST,JVASP-7887.zip,https://ndownloader.figshare.com/files/23071325", "FD-ELAST,JVASP-7887.zip,https://ndownloader.figshare.com/files/22981955", "OPT-LOPTICS,JVASP-7887.zip,https://ndownloader.figshare.com/files/24040175", "OPT-Bandst,JVASP-7887.zip,https://ndownloader.figshare.com/files/23718146", "DFT-SCF,JVASP-7887.zip,https://ndownloader.figshare.com/files/23157530"], "reference": "mp-19275", "search": "-Co-O", "shear_modulus_gv": 35.41, "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-7887.xml target='_blank' >JVASP-7887</a>", "hash": "12916192904733414187723443986887826313704996103870526315288561815545024313682328474825511494925953199219249798097207623712765640480894663462609978475245340", "id": "MD_1291619290473341418772344"}

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PO_1003150159300292465898069

10031501593002924658980692259231021099414718013810484877797023911953363999399593570175745810923080751762835509527754183268284222169382635248103506298538835

2025-04-16T21:37:22

DS_soziqjohq6hm_0

1

VASP

DFT-OptB88vdW

-0.19609

[]

null

0

unknown

-0.17415

null

CO_1054938309864126880524684

10549383098641268805246847877514466076381596726535499964073451546860112013280761478255929233517976380591846242510008201348814800621245531035410384758478036

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[ [ 0, 0, 0 ], [ 2.592133355975683, 1.5123452783283853, 20.613373058103956 ], [ 0.8638015200613967, 0.503973357414714, 6.869192489705601 ], [ 3.4323984799386036, 2.002586642585286, 27.2953975102944 ], [ 1.704066644024315, 0.9942147216716137, 13.551216941896037 ] ]

[ true, true, true ]

Ag4Al

A4B

[ "Ag", "Al" ]

[ 0.8, 0.2 ]

[ 13, 47, 47, 47, 47 ]

5

2

0

[ 0, 0, 0 ]

[ "cfid_3d-8-18-2021_18578", "jdft_3d-8-18-2021_18578", "jdft_3d-12-12-2022_18579" ]

null

data/MD/7183/MD_1032813695087579176417183.json

data/MD/4087/MD_2731146485661578026194087.json

null

{"crys": "trigonal", "density": 8.801, "dimensionality": "3D-bulk", "ehull": 0.0293, "epsx": 72.6062, "epsy": 72.6737, "epsz": 66.2366, "formula": "AlAg4", "jid": "JVASP-102810", "kpoint_length_unit": 20, "magmom_oszicar": 0.0, "magmom_outcar": 0.0, "mbj_bandgap": 0.0, "mepsx": 104.227, "mepsy": 89.8751, "mepsz": 86.1244, "nat": 5, "reference": "mp-1228947", "search": "-Ag-Al", "spg": "166", "spg_number": "166", "spg_symbol": "R-3m", "typ": "bulk", "xml_data_link": "<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-102810.xml target='_blank' >JVASP-102810</a>", "hash": "273114648566157802619408731051550896526260781847496820195581090393155780886874378111909094903218915099913477988741166906756127407062316038404489720827620", "id": "MD_2731146485661578026194087"}

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PO_1003132641151370189904640

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2025-04-17T18:26:41

DS_soziqjohq6hm_0

1

VASP

DFT-OptB88vdW

-1.2754

[]

null

0.948

unknown

1.08828

null

CO_1267315720611873778515626

12673157206118737785156263935678802252374367567869244405159720753603939677761022327609892592746739209561891961452697755474528955668145689940294470498737932

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[ [ 4.22601607754745, -0.0644507880360953, 0.3532149279206301 ], [ 0.9833456685701206, -4.236905586387353, 0.0120011306663852 ], [ -0.6870338478911804, 2.9244871360317704, -4.624262186961301 ] ]

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[ true, true, true ]

Br2O2

BrO

AB

[ "Br", "O" ]

[ 0.5, 0.5 ]

[ 35, 35, 8, 8 ]

4

2

0

[ 0, 0, 0 ]

[ "cfid_3d-8-18-2021_52380", "jdft_3d-8-18-2021_52380", "jdft_3d-12-12-2022_52386" ]

null

data/MD/7183/MD_1032813695087579176417183.json

data/MD/4134/MD_9108202894000047089764134.json

null

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PO_1003118597937023860009387

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2025-04-16T17:24:20

DS_soziqjohq6hm_0

1

VASP

DFT-OptB88vdW

-0.96696

[]

null

0

unknown

-1.33304

null

CO_7524434953317614198263042

7524434953317614198263042655650935738440829270477832557670531984981380883065654211909770347228117493382540987860803060805375008500688579006064156503440107

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[ [ 0, 3.417823069336046, 3.417823069336046 ], [ 3.417823069336046, 0, 3.417823069336046 ], [ 3.417823069336046, 3.417823069336046, 0 ] ]

[ [ 1.7089168356399826, 1.7089168356399826, 1.7089168356399826 ], [ 5.12673, 5.12673, 5.12673 ], [ 0, 0, 0 ], [ 3.41782, 3.41782, 3.41782 ] ]

[ true, true, true ]

Cu2HoTm

A2BC

[ "Cu", "Ho", "Tm" ]

[ 0.5, 0.25, 0.25 ]

[ 67, 69, 29, 29 ]

4

3

0

[ 0, 0, 0 ]

[ "cfid_3d-8-18-2021_35805", "jdft_3d-8-18-2021_35805", "jdft_3d-12-12-2022_35811" ]

null

data/MD/7183/MD_1032813695087579176417183.json

data/MD/2940/MD_1201510314252939277152940.json

null

{"avg_elec_mass": 0.0, "avg_hole_mass": 0.0, "bulk_modulus_kv": 78.37, "crys": "cubic", "density": 9.586, "dimensionality": "3D-bulk", "effective_masses_300K": {"n": [0.0, 0.0, 0.0], "p": [0.0, 0.0, 0.0]}, "ehull": 0.0005, "elastic_tensor": [[123.9, 55.6, 55.6, 0.0, -0.0, -0.0], [55.6, 123.9, 55.6, 0.0, 0.0, -0.0], [55.6, 55.6, 123.9, -0.0, -0.0, -0.0], [0.0, 0.0, -0.0, 40.1, 0.0, 0.0], [-0.0, 0.0, -0.0, 0.0, 40.1, -0.0], [-0.0, -0.0, -0.0, 0.0, -0.0, 40.1]], "epsx": 59.6964, "epsy": 59.6964, "epsz": 59.6964, "formula": "HoTmCu2", "jid": "JVASP-38679", "kpoint_length_unit": 50, "magmom_oszicar": 0.0, "magmom_outcar": 0.0, "mbj_bandgap": 0.0, "mepsx": 63.2773, "mepsy": 63.2773, "mepsz": 63.2773, "modes": [-0.02, -0.02, -0.02, 50.15, 51.39, 70.05, 87.79, 105.89, 107.24, 113.96, 118.35, 123.19, 123.24, 128.16], "n-Seebeck": -1.9400000000000002, "n-powerfact": 15.42, "nat": 4, "ncond": 4088503.9, "nkappa": 6343452700000000.0, "p-Seebeck": -1.36, "p-powerfact": 7.580000000000001, "pcond": 4081034.1, "pkappa": 6371574600000000.0, "poisson": 0.29, "raw_files": ["FD-ELAST,JVASP-38679.zip,https://ndownloader.figshare.com/files/23076236", "OPT-LOPTICS,JVASP-38679.zip,https://ndownloader.figshare.com/files/24294179", "OPT-Bandst,JVASP-38679.zip,https://ndownloader.figshare.com/files/23909147", "TBMBJ,JVASP-38679.zip,https://ndownloader.figshare.com/files/23664176", "DFT-SCF,JVASP-38679.zip,https://ndownloader.figshare.com/files/23357030"], "reference": "mp-976972", "search": "-Cu-Ho-Tm", "shear_modulus_gv": 37.72, "spg": "225", "spg_number": "225", "spg_symbol": "Fm-3m", "spillage": 2.032, "typ": "bulk", "xml_data_link": "<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-38679.xml target='_blank' >JVASP-38679</a>", "hash": "12015103142529392771529407300425430397031742291109033169360180341258992890971369348196381421506553470810474332249339203220953274965016967853086906819614103", "id": "MD_1201510314252939277152940"}

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PO_1003101838831254681777646

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2025-04-16T18:24:30

DS_soziqjohq6hm_0

1

VASP

DFT-TBmBJ

-4.59045

[]

null

0

unknown

-2.27164

null

CO_1234718317561776044878496

12347183175617760448784966538190951838359351873418947052864276428675229451239347170497627199524416350690348769896825027598164213973280423467109147699680899

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[ [ 2.9501382384882486, 0, 2e-16 ], [ 5e-16, 2.9501382384882486, 2e-16 ], [ 0, 0, 5.659231602889998 ] ]

[ [ 0, 0, 2.829615 ], [ 0, 0, 0 ], [ 1.47507, 1.47507, 1.4206017665598942 ], [ 1.47507, 1.47507, 4.238628233440107 ] ]

[ true, true, true ]

AlCo2Ti

A2BC

[ "Al", "Co", "Ti" ]

[ 0.25, 0.5, 0.25 ]

[ 22, 13, 27, 27 ]

4

3

0

[ 0, 0, 0 ]

[ "cfid_3d-8-18-2021_14544", "jdft_3d-8-18-2021_14544", "jdft_3d-12-12-2022_14545" ]

null

data/MD/7183/MD_1032813695087579176417183.json

data/MD/8068/MD_4974684366837745116428068.json

null

{"crys": "tetragonal", "density": 6.497, "dimensionality": "3D-bulk", "ehull": 0.0683, "epsx": 34.0767, "epsy": 34.0767, "epsz": 21.8594, "formula": "TiAlCo2", "jid": "JVASP-108062", "kpoint_length_unit": 50, "magmom_oszicar": 0.0, "magmom_outcar": 0.0, "mbj_bandgap": 0.0, "mepsx": 37.0537, "mepsy": 37.0537, "mepsz": 25.0863, "nat": 4, "reference": "mp-1217016", "search": "-Al-Co-Ti", "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-108062.xml target='_blank' >JVASP-108062</a>", "hash": "4974684366837745116428068104746056142822831544040478152143220452486359592892131458417614339197327823941680237620374177786792288290200708131554315578565422", "id": "MD_4974684366837745116428068"}

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