shreyaspullehf/superconductor-3dsc · Datasets at Hugging Face

As2Eu1Fe1.8P0.2

3

0.08

1

true

As2Eu1Fe1.8P0.2

As2Eu1Fe2

0

Ferrite

true

As40Eu20Fe36P4

As-Eu-Fe-P

4

Supercon

Eu1Fe1.8As2P0.2

MP-mp-20890

Eu1Fe2As2

As-Eu-Fe

As40Eu20Fe40

I 4/m m m

tetragonal

3.973668

6.071206

data/final/MP/cifs/As2Eu1Fe1.8P0.2-MP-mp-20890-synth_doped.cif

data/source/MP/raw/cifs/mp-20890.cif

mp-20890

0

null

2014-02-21 09:03:25

8.079887

10.17188/1196086

@misc{osti_1196086, author = "Persson, Kristin", title = "Materials Data on Eu(FeAs)2 (SG:139) by Materials Project", abstractNote = "Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations", doi = "10.17188/1196086", place = "United States", year = "2014", month = "11", note = "An optional note" }

{'GGA': {'task_id': 'mp-1687595'}}

0

5.690453

520

-39.431805

-7.886361

{'tags': ['High pressure experimental phase', 'Europium diiron diarsenide - HP', 'Europium diiron diarsenide', 'Europium iron arsenide (1/2/2)']}

-39.431805

-7.886361

-0.576302

['xas', 'bandstructure']

true

[169689, 169687, 185355, 169691, 163211, 185356, 610431, 169690, 169688, 163210]

true

2021-05-12 10:56:57.051000

FM

5

16

mp-20890

null

Eu(FeAs)2

{'functional': 'PBE', 'labels': ['Eu', 'Fe_pv', 'As'], 'pot_type': 'paw'}

{'Eu': 1.0, 'Fe': 2.0, 'As': 2.0}

GGA

mp-20890

['mp-991161', 'mp-993140', 'mp-20890', 'mp-1069324', 'mp-1069480', 'mp-1069596', 'mp-1069907', 'mp-1070115', 'mp-1069978', 'mp-1442076', 'mp-1687595', 'mp-1782260', 'mp-994461', 'mp-1594012', 'mp-1069557', 'mp-1070074']

6.957965

{'Eu': 1.0, 'Fe': 2.0, 'As': 2.0}

84.979928

[]

FM

true

139

1

[6.7, -0.0, -0.0, 0.0, 0.0]

0.081878

6.957965

1

6.957965

MP

data/source/MP/cleaned/cifs/MP-mp-20890.cif

true

null

data/final/MP/graphs/As2Eu1Fe1.8P0.2-MP-mp-20890-synth_doped.json

0

true

4/mmm

0

7

0

1

0

1

false

Ba2Cu3Dy0.1Pr0.9O7

2

0.015385

1

true

Ba2Cu3Dy0.1Pr0.9O7

Ba2Cu3Pr1O7

0

Cuprate

true

Ba15.385Cu23.077Dy0.769Pr6.923O53.84615384615385

Ba-Cu-Dy-Pr-O

5

Supercon

Dy0.1Pr0.9Ba2Cu3O7

MP-mp-20936

Ba2Pr1Cu3O7

Ba-Cu-Pr-O

Ba15.385Cu23.077Pr7.692O53.84615384615385

P m m m

orthorhombic

3.903923

3.95568

11.916432

data/final/MP/cifs/Ba2Cu3Dy0.1Pr0.9O7-MP-mp-20936-synth_doped.cif

data/source/MP/raw/cifs/mp-20936.cif

mp-20936

0

null

2014-02-22 14:41:55

6.480718

10.17188/1196129

@misc{osti_1196129, author = "Persson, Kristin", title = "Materials Data on Ba2PrCu3O7 (SG:47) by Materials Project", abstractNote = "Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations", doi = "10.17188/1196129", place = "United States", year = "2014", month = "11", note = "An optional note" }

{'GGA': {'task_id': 'mp-1698257'}}

0.0256

3.185146

520

-78.628279

-6.048329

{'tags': ['Dibarium praseodymium tricopper heptaoxide', 'Praseodymium dibarium dicopper copper(III) oxide', 'Praseodymium dibarium tricopper heptaoxide', 'Praseodymium dibarium copper(III) dicopper oxide']}

-78.628279

-6.048329

-2.145007

['xas', 'bandstructure']

true

[41452, 94377, 81168, 173910, 89221]

true

2021-05-12 10:56:57.051000

NM

13

8

mp-20936

oxide

Ba2PrCu3O7

{'functional': 'PBE', 'labels': ['Ba_sv', 'Pr_3', 'Cu_pv', 'O'], 'pot_type': 'paw'}

{'Ba': 2.0, 'Pr': 1.0, 'Cu': 3.0, 'O': 7.0}

GGA

mp-20936

['mp-988090', 'mp-987725', 'mp-20936', 'mp-1417367', 'mp-1698257', 'mp-1833655', 'mp-988324', 'mp-1602318']

0.000723

{'Ba': 2.0, 'Pr': 1.0, 'Cu': 3.0, 'O': 7.0}

184.021529

[]

NM

false

47

0

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

0.000004

0.000723

0

0.000723

MP

data/source/MP/cleaned/cifs/MP-mp-20936.cif

true

null

data/final/MP/graphs/Ba2Cu3Dy0.1Pr0.9O7-MP-mp-20936-synth_doped.json

0

true

mmm

0

7

0

1

0

1

false

In1Pd1

1

0

1

true

In1Pd1

0.7

Other

true

In50Pd50

In-Pd

2

Supercon

In1Pd1

MP-mp-21215

In1Pd1

In-Pd

In50Pd50

P m -3 m

cubic

3.309616

data/final/MP/cifs/In1Pd1-MP-mp-21215.cif

data/source/MP/raw/cifs/mp-21215.cif

mp-21215

0

null

2014-02-21 07:25:50

10.133886

10.17188/1196490

@misc{osti_1196490, author = "Persson, Kristin", title = "Materials Data on InPd (SG:221) by Materials Project", abstractNote = "Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations", doi = "10.17188/1196490", place = "United States", year = "2016", month = "4", note = "An optional note" }

{'GGA': {'task_id': 'mp-1668217'}}

0

8.057802

520

-8.922462

-4.461231

{'tags': ['Indium palladium (1/1)']}

-8.922462

-4.461231

-0.495448

['xas', 'elasticity', 'bandstructure']

true

[59474, 59473, 640228]

true

2021-05-12 10:56:16.728000

NM

2

9

mp-21215

null

InPd

{'functional': 'PBE', 'labels': ['In_d', 'Pd'], 'pot_type': 'paw'}

{'In': 1.0, 'Pd': 1.0}

GGA

mp-21215

['mp-991670', 'mp-993577', 'mp-21215', 'mp-1140147', 'mp-1440226', 'mp-1668217', 'mp-1791049', 'mp-994872', 'mp-1588915']

0.000302

{'In': 1.0, 'Pd': 1.0}

36.252071

[]

NM

false

221

0

[0, 0]

0.000008

0.000302

0

0.000302

MP

data/source/MP/cleaned/cifs/MP-mp-21215.cif

false

null

data/final/MP/graphs/In1Pd1-MP-mp-21215.json

0

true

m-3m

6

0

1

0

1

false

Cr2Ti1

1

0

2

false

Cr4Ti2

0

Other

true

Cr66.667Ti33.333

Cr-Ti

2

Supercon

Cr2Ti1

MP-mp-1425

Ti2Cr4

Cr-Ti

Cr66.667Ti33.333

F d -3 m

cubic

4.853745

data/final/MP/cifs/Cr2Ti1-MP-mp-1425.cif

data/source/MP/raw/cifs/mp-1425.cif

mp-1425

0

null

2011-05-13 13:19:58

6.237411

10.17188/1190580

@misc{osti_1190580, author = "Persson, Kristin", title = "Materials Data on TiCr2 (SG:227) by Materials Project", abstractNote = "Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations", doi = "10.17188/1190580", place = "United States", year = "2015", month = "2", note = "An optional note" }

{'GGA': {'task_id': 'mp-1674321'}}

0

6.182499

520

-55.029681

-9.171614

{'tags': ['Chromium titanium (2/1) - LT', 'Chromium titanium hydride (2/1/1)', 'Chromium titanium (2/1)']}

-55.029681

-9.171614

-0.104418

['xas', 'elasticity', 'bandstructure']

true

[626917, 102851, 626918, 626910, 626124]

true

2021-05-12 10:56:12.755000

NM

6

9

mp-1425

null

TiCr2

{'functional': 'PBE', 'labels': ['Ti_pv', 'Cr_pv'], 'pot_type': 'paw'}

{'Ti': 1.0, 'Cr': 2.0}

GGA

mp-1425

['mp-928359', 'mp-928861', 'mp-912344', 'mp-1425', 'mp-1077747', 'mp-1437894', 'mp-1674321', 'mp-1799932', 'mp-1588451']

0.003093

{'Ti': 2.0, 'Cr': 4.0}

80.856673

[]

NM

false

227

0

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

0.000077

0.003093

0

0.006187

MP

data/source/MP/cleaned/cifs/MP-mp-1425.cif

false

null

data/final/MP/graphs/Cr2Ti1-MP-mp-1425.json

0

true

m-3m

6

0

1

false

Rh1Zr3

1

0

4

false

Rh4Zr12

7.103333

Other

true

Rh25Zr75

Rh-Zr

2

Supercon

Rh1Zr3

MP-mp-1188413

Zr12Rh4

Rh-Zr

Rh25Zr75

I -4 2 m

tetragonal

5.750106

8.133163

data/final/MP/cifs/Rh1Zr3-MP-mp-1188413.cif

data/source/MP/raw/cifs/mp-1188413.cif

mp-1188413

0

null

2019-01-11 19:25:26.786000

7.515208

null

{'GGA': {'task_id': 'mp-1708881'}}

0

4.736525

520

-138.700395

-8.668775

{'tags': []}

-138.700395

-8.668775

-0.416922

['bandstructure']

true

[]

true

2021-05-12 10:58:31.620000

NM

16

5

mp-1188413

null

Zr3Rh

{'functional': 'PBE', 'labels': ['Zr_sv', 'Rh_pv'], 'pot_type': 'paw'}

{'Zr': 3.0, 'Rh': 1.0}

GGA

mp-1188413

['mp-1188413', 'mp-1426452', 'mp-1708881', 'mp-1811428', 'mp-1604423']

0.051845

{'Zr': 12.0, 'Rh': 4.0}

332.829986

[]

NM

false

121

0

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

0.000623

0.051845

0

0.207379

MP

data/source/MP/cleaned/cifs/MP-mp-1188413.cif

false

null

data/final/MP/graphs/Rh1Zr3-MP-mp-1188413.json

0

true

-42m

0

6

0

1

0

1

false

Ge1.9La1Pd2Sn0.1

2

0.04

1

true

Ge1.9La1Pd2Sn0.1

Ge2La1Pd2

1.25

Other

true

Ge38La20Pd40Sn2

Ge-La-Pd-Sn

4

Supercon

La1Pd2Ge1.9Sn0.1

MP-mp-21033

La1Ge2Pd2

Ge-La-Pd

Ge40La20Pd40

I 4/m m m

tetragonal

4.42129

5.970614

data/final/MP/cifs/Ge1.9La1Pd2Sn0.1-MP-mp-21033-synth_doped.cif

data/source/MP/raw/cifs/mp-21033.cif

mp-21033

0

null

2014-02-21 11:30:39

8.300326

10.17188/1196295

@misc{osti_1196295, author = "Persson, Kristin", title = "Materials Data on La(GePd)2 (SG:139) by Materials Project", abstractNote = "Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations", doi = "10.17188/1196295", place = "United States", year = "2014", month = "11", note = "An optional note" }

{'GGA': {'task_id': 'mp-1701817'}}

0

6.148903

520

-28.828176

-5.765635

{'tags': ['Lanthanum palladium germanide (1/2/2)']}

-28.828176

-5.765635

-0.85727

['xas', 'bandstructure']

true

[81760, 53662]

true

2021-05-12 10:56:57.051000

NM

5

8

mp-21033

null

La(GePd)2

{'functional': 'PBE', 'labels': ['La', 'Ge_d', 'Pd'], 'pot_type': 'paw'}

{'La': 1.0, 'Ge': 2.0, 'Pd': 2.0}

GGA

mp-21033

['mp-990571', 'mp-992631', 'mp-21033', 'mp-1438097', 'mp-1701817', 'mp-1796178', 'mp-994077', 'mp-1596763']

0.000403

{'La': 1.0, 'Ge': 2.0, 'Pd': 2.0}

99.433469

[]

NM

false

139

0

[0, 0, 0, 0, 0]

0.000004

0.000403

0

0.000403

MP

data/source/MP/cleaned/cifs/MP-mp-21033.cif

true

null

data/final/MP/graphs/Ge1.9La1Pd2Sn0.1-MP-mp-21033-synth_doped.json

0

true

4/mmm

0

7

0

1

0

1

false

As1Fe1Nd0.95Sr0.05O1

2

0.025

2

false

As2Fe2Nd1.9Sr0.1O2

As2Fe2Nd2O2

0

Ferrite

true

As25Fe25Nd23.75Sr1.25O25

As-Fe-Nd-Sr-O

5

Supercon

Nd0.95Sr0.05Fe1As1O1

MP-mp-622621

Nd2Fe2As2O2

As-Fe-Nd-O

As25Fe25Nd25O25

P 4/n m m

tetragonal

4.074653

9.170967

data/final/MP/cifs/As1Fe1Nd0.95Sr0.05O1-MP-mp-622621-synth_doped.cif

data/source/MP/raw/cifs/mp-622621.cif

mp-622621

0

null

2014-02-16 22:28:25

6.34728

10.17188/1278150

@misc{osti_1278150, author = "Persson, Kristin", title = "Materials Data on NdFeAsO (SG:129) by Materials Project", abstractNote = "Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations", doi = "10.17188/1278150", place = "United States", year = "2014", month = "7", note = "An optional note" }

{'GGA+U': {'task_id': 'mp-1677677'}}

0.280931

3.747776

520

-52.708425

-6.588553

{'tags': ['Neodymium iron arsenic oxide (1/1/1/1)']}

-52.708425

-6.588553

-1.612995

['xas', 'bandstructure']

true

[163547, 164679, 422001, 163546, 236651, 236650, 602466, 164680, 164676]

true

2021-05-12 10:57:28.836000

FM

8

mp-622621

oxide

NdFeAsO

{'functional': 'PBE', 'labels': ['Nd_3', 'Fe_pv', 'As', 'O'], 'pot_type': 'paw'}

{'Nd': 1.0, 'Fe': 1.0, 'As': 1.0, 'O': 1.0}

GGA+U

mp-622621

['mp-622621', 'mp-1079381', 'mp-1173401', 'mp-1438697', 'mp-1677677', 'mp-1772072', 'mp-1926310', 'mp-1592869']

3.839543

{'Nd': 2.0, 'Fe': 2.0, 'As': 2.0, 'O': 2.0}

152.263704

[]

FM

true

129

1

[0.0, 0.0, 3.6, 3.6, -0.0, -0.0, -0.0, -0.0]

0.050433

3.839543

2

7.679085

MP

data/source/MP/cleaned/cifs/MP-mp-622621.cif

true

null

data/final/MP/graphs/As1Fe1Nd0.95Sr0.05O1-MP-mp-622621-synth_doped.json

0

true

4/mmm

0

7

0

1

0

1

false

Ge12Nd1Pt4

1

0

1

true

Ge12Nd1Pt4

0.7

Other

true

Ge70.588Nd5.882Pt23.529

Ge-Nd-Pt

3

Supercon

Nd1Pt4Ge12

MP-mp-975665

Nd1Ge12Pt4

Ge-Nd-Pt

Ge70.588Nd5.882Pt23.529

I m -3

cubic

7.55665

data/final/MP/cifs/Ge12Nd1Pt4-MP-mp-975665.cif

data/source/MP/raw/cifs/mp-975665.cif

mp-975665

0

null

2015-09-17 09:23:47

8.979492

10.17188/1314869

@misc{osti_1314869, author = "Persson, Kristin", title = "Materials Data on Nd(Ge3Pt)4 (SG:204) by Materials Project", abstractNote = "Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations", doi = "10.17188/1314869", place = "United States", year = "2016", month = "2", note = "An optional note" }

{'GGA': {'task_id': 'mp-1707700'}}

0.012338

4.243693

520

-91.04012

-5.355301

{'tags': ['Neodymium platinum germanide (1/4/12)']}

-91.04012

-5.355301

-0.38306

['xas', 'bandstructure']

true

[174555]

true

2021-05-12 10:57:55.580000

NM

17

8

mp-975665

null

Nd(Ge3Pt)4

{'functional': 'PBE', 'labels': ['Nd_3', 'Ge_d', 'Pt'], 'pot_type': 'paw'}

{'Nd': 1.0, 'Ge': 12.0, 'Pt': 4.0}

GGA

mp-975665

['mp-975665', 'mp-975820', 'mp-975763', 'mp-1504626', 'mp-1707700', 'mp-1806914', 'mp-975926', 'mp-1608664']

0.0024

{'Nd': 1.0, 'Ge': 12.0, 'Pt': 4.0}

332.174323

[]

NM

false

204

0

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

0.000007

0.0024

0

0.0024

MP

data/source/MP/cleaned/cifs/MP-mp-975665.cif

false

null

data/final/MP/graphs/Ge12Nd1Pt4-MP-mp-975665.json

0

true

m-3

2

0

1

0

1

false

Co1In5La1

1

0

1

true

Co1In5La1

0

Other

true

Co14.286In71.429La14.286

Co-In-La

3

Supercon

La1Co1In5

MP-mp-21414

La1In5Co1

Co-In-La

Co14.286In71.429La14.286

P 4/m m m

tetragonal

4.667013

7.688877

data/final/MP/cifs/Co1In5La1-MP-mp-21414.cif

data/source/MP/raw/cifs/mp-21414.cif

mp-21414

0

null

2014-02-21 14:00:54

7.653945

10.17188/1196860

@misc{osti_1196860, author = "Persson, Kristin", title = "Materials Data on LaIn5Co (SG:123) by Materials Project", abstractNote = "Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations", doi = "10.17188/1196860", place = "United States", year = "2016", month = "4", note = "An optional note" }

{'GGA': {'task_id': 'mp-1701108'}}

0.004845

7.974516

520

-27.707856

-3.958265

{'tags': ['Lanthanum cobalt indide (1/1/5)']}

-27.707856

-3.958265

-0.272159

['xas', 'bandstructure']

true

[150264, 150261]

true

2021-05-12 10:56:59.077000

NM

7

8

mp-21414

null

LaIn5Co

{'functional': 'PBE', 'labels': ['La', 'In_d', 'Co'], 'pot_type': 'paw'}

{'La': 1.0, 'In': 5.0, 'Co': 1.0}

GGA

mp-21414

['mp-991097', 'mp-993086', 'mp-21414', 'mp-1433980', 'mp-1701108', 'mp-1786935', 'mp-994416', 'mp-1591465']

0.004488

{'La': 1.0, 'In': 5.0, 'Co': 1.0}

167.471509

[]

NM

false

123

0

[0.0, 0.0, 0.0, 0.0, 0.0, 0.0, -0.0]

0.000027

0.004488

0

0.004488

MP

data/source/MP/cleaned/cifs/MP-mp-21414.cif

false

null

data/final/MP/graphs/Co1In5La1-MP-mp-21414.json

0

true

4/mmm

0

7

0

1

0

1

false

Ir0.2Ru1.8Th1

3

0.133333

2

false

Ir0.4Ru3.6Th2

Ru4Th2

3.1

Other

true

Ir6.667Ru60Th33.333

Ir-Ru-Th

3

Supercon

Th1Ir0.2Ru1.8

MP-mp-574438

Th2Ru4

Ru-Th

Ru66.667Th33.333

F d -3 m

cubic

5.433971

data/final/MP/cifs/Ir0.2Ru1.8Th1-MP-mp-574438-synth_doped.cif

data/source/MP/raw/cifs/mp-574438.cif

mp-574438

0

null

2014-02-28 05:45:15

12.708958

10.17188/1276579

@misc{osti_1276579, author = "Persson, Kristin", title = "Materials Data on ThRu2 (SG:227) by Materials Project", abstractNote = "Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations", doi = "10.17188/1276579", place = "United States", year = "2016", month = "2", note = "An optional note" }

{'GGA': {'task_id': 'mp-918592'}}

0.038487

8.285897

520

-53.838971

-8.973162

{'tags': ['Ruthenium thorium (2/1)', 'Thorium ruthenium (1/2)']}

-53.838971

-8.973162

-0.318949

['xas', 'elasticity', 'bandstructure']

true

[650730, 150740, 106002, 650723, 650729, 650731, 106003]

true

2021-05-12 10:56:27.046000

NM

6

7

mp-574438

null

ThRu2

{'functional': 'PBE', 'labels': ['Th', 'Ru_pv'], 'pot_type': 'paw'}

{'Th': 1.0, 'Ru': 2.0}

GGA

mp-574438

['mp-919588', 'mp-905408', 'mp-918592', 'mp-574438', 'mp-1439663', 'mp-1802924', 'mp-1592175']

0.000575

{'Th': 2.0, 'Ru': 4.0}

113.4585

[]

NM

false

166

0

[0.0, 0.0, 0.0, 0.0, 0.0, -0.0]

0.00001

0.000575

0

0.001151

MP

data/source/MP/cleaned/cifs/MP-mp-574438.cif

true

null

data/final/MP/graphs/Ir0.2Ru1.8Th1-MP-mp-574438-synth_doped.json

0

true

m-3m

6

0

1

false

Co35Zr65

2

0.033333

0.057141

false

Co2Zr3.714

Co2Zr4

2.48

Other

true

Co35Zr65

Co-Zr

2

Supercon

Co35Zr65

MP-mp-628

Zr4Co2

Co-Zr

Co33.333Zr66.667

I 4/m c m

tetragonal

5.277929

data/final/MP/cifs/Co35Zr65-MP-mp-628-synth_doped.cif

data/source/MP/raw/cifs/mp-628.cif

mp-628

0

null

2011-05-13 12:16:44

7.170771

10.17188/1278899

@misc{osti_1278899, author = "Persson, Kristin", title = "Materials Data on Zr2Co (SG:140) by Materials Project", abstractNote = "Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations", doi = "10.17188/1278899", place = "United States", year = "2016", month = "2", note = "An optional note" }

{'GGA': {'task_id': 'mp-1677545'}}

0

4.51381

520

-49.951208

-8.325201

{'tags': ['Cobalt zirconium (1/2)', 'Zirconium cobalt (2/1)']}

-49.951208

-8.325201

-0.257295

['xas', 'elasticity', 'bandstructure']

true

[625671, 191386, 625688, 102740, 625665]

true

2021-05-12 10:56:27.046000

NM

6

20

mp-628

null

Zr2Co

{'functional': 'PBE', 'labels': ['Zr_sv', 'Co'], 'pot_type': 'paw'}

{'Zr': 2.0, 'Co': 1.0}

GGA

mp-628

['mp-928347', 'mp-912327', 'mp-928866', 'mp-628', 'mp-1071352', 'mp-1071381', 'mp-1071431', 'mp-1071762', 'mp-1071803', 'mp-1071859', 'mp-1071883', 'mp-1071742', 'mp-1071925', 'mp-1441633', 'mp-1677545', 'mp-1802810', 'mp-1591799', 'mp-1071792', 'mp-1071416', 'mp-1071915']

0.000123

{'Zr': 4.0, 'Co': 2.0}

111.793531

[]

NM

false

140

0

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

0.000002

0.000123

0

0.000245

MP

data/source/MP/cleaned/cifs/MP-mp-628.cif

true

null

data/final/MP/graphs/Co35Zr65-MP-mp-628-synth_doped.json

0

true

4/mmm

0

7

0

1

0

1

false

N4Th3

1

0

1

true

N4Th3

0

Other

true

N57.143Th42.857

N-Th

2

Supercon

N4Th3

MP-mp-467

Th3N4

N-Th

N57.143Th42.857

R -3 m

trigonal

3.881764

9.430642

data/final/MP/cifs/N4Th3-MP-mp-467.cif

data/source/MP/raw/cifs/mp-467.cif

mp-467

1.668

null

2011-05-13 07:10:10

10.448199

10.17188/1208328

@misc{osti_1208328, author = "Persson, Kristin", title = "Materials Data on Th3N4 (SG:166) by Materials Project", abstractNote = "Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations", doi = "10.17188/1208328", place = "United States", year = "2014", month = "7", note = "An optional note" }

{'GGA': {'task_id': 'mp-1703931'}}

0

6.40253

520

-66.849601

-9.549943

{'tags': ['Thorium nitride (3/4)', 'Thorium nitride', 'Trithorium tetranitride']}

-66.849601

-9.549943

-1.81515

['xas', 'elasticity', 'bandstructure']

true

[644748, 9052, 644750, 14336, 192151]

true

2021-05-12 10:56:20.740000

NM

7

9

mp-467

null

Th3N4

{'functional': 'PBE', 'labels': ['Th', 'N'], 'pot_type': 'paw'}

{'Th': 3.0, 'N': 4.0}

GGA

mp-467

['mp-670725', 'mp-661149', 'mp-467', 'mp-1077956', 'mp-1438219', 'mp-1703931', 'mp-1802567', 'mp-1590380', 'mp-687770']

0.00006

{'Th': 3.0, 'N': 4.0}

119.538253

[]

NM

false

166

0

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

0.000001

0.00006

0

0.00006

MP

data/source/MP/cleaned/cifs/MP-mp-467.cif

false

null

data/final/MP/graphs/N4Th3-MP-mp-467.json

0

true

-3m

0

6

1

0

1

false

Bi2Cu1Sr2O6

1

0

2

false

Bi4Cu2Sr4O12

7.38

Cuprate

true

Bi18.182Cu9.091Sr18.182O54.54545454545455

Bi-Cu-Sr-O

4

Supercon

Bi2Sr2Cu1O6

MP-mp-555827

Sr4Cu2Bi4O12

Bi-Cu-Sr-O

Bi18.182Cu9.091Sr18.182O54.54545454545455

C c c m

orthorhombic

5.133052

5.525196

13.018801

data/final/MP/cifs/Bi2Cu1Sr2O6-MP-mp-555827.cif

data/source/MP/raw/cifs/mp-555827.cif

mp-555827

0

null

2014-02-22 10:13:35

6.928457

10.17188/1269010

@misc{osti_1269010, author = "Persson, Kristin", title = "Materials Data on Sr2Cu(BiO3)2 (SG:66) by Materials Project", abstractNote = "Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations", doi = "10.17188/1269010", place = "United States", year = "2016", month = "2", note = "An optional note" }

{'GGA': {'task_id': 'mp-1707731'}}

0.058564

4.753631

520

-126.542222

-5.751919

{'tags': ['Dibismuth distrontium copper hexaoxide']}

-126.542222

-5.751919

-2.040644

['xas', 'bandstructure']

true

[67426]

true

2021-05-12 10:57:17.297000

NM

22

8

mp-555827

oxide

Sr2Cu(BiO3)2

{'functional': 'PBE', 'labels': ['Sr_sv', 'Cu_pv', 'Bi', 'O'], 'pot_type': 'paw'}

{'Sr': 2.0, 'Cu': 1.0, 'Bi': 2.0, 'O': 6.0}

GGA

mp-555827

['mp-932594', 'mp-931549', 'mp-918058', 'mp-555827', 'mp-1418436', 'mp-1707731', 'mp-1837530', 'mp-1605675']

0.006276

{'Sr': 4.0, 'Cu': 2.0, 'Bi': 4.0, 'O': 12.0}

360.818997

[]

NM

false

66

0

[0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0]

0.000035

0.006276

0

0.012552

MP

data/source/MP/cleaned/cifs/MP-mp-555827.cif

false

null

data/final/MP/graphs/Bi2Cu1Sr2O6-MP-mp-555827.json

0

true

mmm

0

7

0

1

0

1

false

B2Cr0.02Mg0.98

2

0.013333

1

true

B2Cr0.02Mg0.98

B2Mg1

35.3

Other

true

B66.667Cr0.667Mg32.667

B-Cr-Mg

3

Supercon

Mg0.98Cr0.02B2

MP-mp-763

Mg1B2

B-Mg

B66.667Mg33.333

P 6/m m m

hexagonal

3.07368

3.53435

data/final/MP/cifs/B2Cr0.02Mg0.98-MP-mp-763-synth_doped.cif

data/source/MP/raw/cifs/mp-763.cif

mp-763

0

null

2011-05-12 17:25:30

2.637301

null

{'GGA': {'task_id': 'mp-1671065'}}

0

5.985521

520

-15.350083

-5.116694

{'tags': ['Mgnesium boride (1/2)', 'Magnesium boride (1/2)', 'Magnesium boride (1/1)', 'High pressure experimental phase', 'Magensium diboride']}

-15.350083

-5.116694

-0.13034

['bandstructure', 'elasticity']

true

[193379, 186389, 94257, 237010, 181869, 96704, 96705, 248441, 96906, 150598, 92831, 155349, 181870, 94256, 182537, 236951, 108064, 93925, 186763, 26675, 248442, 96703, 155347, 153657, 191393, 96706, 92832, 94255, 155348]

true

2021-05-12 10:56:29.056000

NM

3

39

mp-763

null

MgB2

{'functional': 'PBE', 'labels': ['Mg_pv', 'B'], 'pot_type': 'paw'}

{'Mg': 1.0, 'B': 2.0}

GGA

mp-763

['mp-905361', 'mp-919554', 'mp-918565', 'mp-763', 'mp-1061708', 'mp-1061762', 'mp-1061948', 'mp-1061909', 'mp-1061934', 'mp-1062061', 'mp-1061740', 'mp-1062105', 'mp-1062081', 'mp-1062570', 'mp-1062589', 'mp-1062612', 'mp-1062861', 'mp-1062883', 'mp-1062892', 'mp-1062941', 'mp-1062925', 'mp-1062999', 'mp-1063048', 'mp-1063024', 'mp-1062914', 'mp-1063249', 'mp-1063291', 'mp-1063269', 'mp-1440873', 'mp-1671065', 'mp-1791068', 'mp-1062931', 'mp-1063035', 'mp-1061942', 'mp-1062096', 'mp-1062604', 'mp-1061753', 'mp-1062912', 'mp-1063282']

0.000248

{'Mg': 1.0, 'B': 2.0}

28.917284

[]

NM

false

191

0

[0, 0, 0]

0.000009

0.000248

0

0.000248

MP

data/source/MP/cleaned/cifs/MP-mp-763.cif

true

null

data/final/MP/graphs/B2Cr0.02Mg0.98-MP-mp-763-synth_doped.json

0

true

6/mmm

0

7

0

1

0

1

false

Cu1La2O4.086

2

0.010403

0.978984

true

Cu0.979La1.958O4

Cu1La2O4

45.2

Cuprate

true

Cu14.112La28.225O57.66299745977985

Cu-La-O

3

Supercon

La2Cu1O4.086

MP-mp-1077929

La2Cu1O4

Cu-La-O

Cu14.286La28.571O57.142857142857146

I 4/m m m

tetragonal

4.008632

6.924232

data/final/MP/cifs/Cu1La2O4.086-MP-mp-1077929-synth_doped.cif

data/source/MP/raw/cifs/mp-1077929.cif

mp-1077929

0

null

2018-04-10 02:46:14

6.630535

null

{'GGA': {'task_id': 'mp-1699222'}}

0

6.192985

520

-52.30922

-7.472746

{'tags': ['Dilanthanum tetraoxocuprate(II) - T', "Dilanthanum copper tetraoxide - T'", 'Dilanthanum tetraoxocuprate(II) - T phase, HT']}

-52.30922

-7.472746

-3.042022

['bandstructure']

true

[180586, 261659, 261660, 421550]

true

2021-05-12 10:58:14.654000

NM

7

8

mp-1077929

oxide

La2CuO4

{'functional': 'PBE', 'labels': ['La', 'Cu_pv', 'O'], 'pot_type': 'paw'}

{'La': 2.0, 'Cu': 1.0, 'O': 4.0}

GGA

mp-1077929

['mp-1077929', 'mp-1078177', 'mp-1078187', 'mp-1078189', 'mp-1442004', 'mp-1699222', 'mp-1924066', 'mp-1589927']

0.000313

{'La': 2.0, 'Cu': 1.0, 'O': 4.0}

101.51625

[]

NM

false

139

0

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

0.000003

0.000313

0

0.000313

MP

data/source/MP/cleaned/cifs/MP-mp-1077929.cif

true

null

data/final/MP/graphs/Cu1La2O4.086-MP-mp-1077929-synth_doped.json

0

true

4/mmm

0

7

0

1

0

1

false

Ce2Co1In8

1

0

1

true

Ce2Co1In8

0.4

Heavy_fermion

true

Ce18.182Co9.091In72.727

Ce-Co-In

3

Supercon

Ce2Co1In8

MP-mp-19989

Ce2In8Co1

Ce-Co-In

Ce18.182Co9.091In72.727

P 4/m m m

tetragonal

4.663109

12.345552

data/final/MP/cifs/Ce2Co1In8-MP-mp-19989.cif

data/source/MP/raw/cifs/mp-19989.cif

mp-19989

0

null

2014-02-22 19:40:37

7.779787

10.17188/1195167

@misc{osti_1195167, author = "Persson, Kristin", title = "Materials Data on Ce2In8Co (SG:123) by Materials Project", abstractNote = "Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations", doi = "10.17188/1195167", place = "United States", year = "2014", month = "11", note = "An optional note" }

{'GGA': {'task_id': 'mp-1700296'}}

0

7.903363

520

-44.338071

-4.030734

{'tags': ['Cerium cobalt indium (2/1/8)']}

-44.338071

-4.030734

-0.304555

['xas', 'bandstructure']

true

[102109]

true

2021-05-12 10:56:57.051000

FiM

11

7

mp-19989

null

Ce2In8Co

{'functional': 'PBE', 'labels': ['Ce', 'In_d', 'Co'], 'pot_type': 'paw'}

{'Ce': 2.0, 'In': 8.0, 'Co': 1.0}

GGA

mp-19989

['mp-991629', 'mp-993547', 'mp-19989', 'mp-1421802', 'mp-1700296', 'mp-994958', 'mp-1608422']

0.275921

{'Ce': 2.0, 'In': 8.0, 'Co': 1.0}

268.448912

[]

FiM

true

123

2

[0.1, 0.1, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, -0.1]

0.001028

0.275921

3

0.275921

MP

data/source/MP/cleaned/cifs/MP-mp-19989.cif

false

null

data/final/MP/graphs/Ce2Co1In8-MP-mp-19989.json

0

true

4/mmm

0

7

0

1

0

1

false

Ba0.199Cu1La1.801O4

3

0.056857

1

true

Ba0.199Cu1La1.801O4

Cu1La2O4

23.5

Cuprate

true

Ba2.843Cu14.286La25.729O57.142857142857146

Ba-Cu-La-O

4

Supercon

La1.801Ba0.199Cu1O4

MP-mp-1077929

La2Cu1O4

Cu-La-O

Cu14.286La28.571O57.142857142857146

I 4/m m m

tetragonal

4.008632

6.924232

data/final/MP/cifs/Ba0.199Cu1La1.801O4-MP-mp-1077929-synth_doped.cif

data/source/MP/raw/cifs/mp-1077929.cif

mp-1077929

0

null

2018-04-10 02:46:14

6.630535

null

{'GGA': {'task_id': 'mp-1699222'}}

0

6.192985

520

-52.30922

-7.472746

{'tags': ['Dilanthanum tetraoxocuprate(II) - T', "Dilanthanum copper tetraoxide - T'", 'Dilanthanum tetraoxocuprate(II) - T phase, HT']}

-52.30922

-7.472746

-3.042022

['bandstructure']

true

[180586, 261659, 261660, 421550]

true

2021-05-12 10:58:14.654000

NM

7

8

mp-1077929

oxide

La2CuO4

{'functional': 'PBE', 'labels': ['La', 'Cu_pv', 'O'], 'pot_type': 'paw'}

{'La': 2.0, 'Cu': 1.0, 'O': 4.0}

GGA

mp-1077929

['mp-1077929', 'mp-1078177', 'mp-1078187', 'mp-1078189', 'mp-1442004', 'mp-1699222', 'mp-1924066', 'mp-1589927']

0.000313

{'La': 2.0, 'Cu': 1.0, 'O': 4.0}

101.51625

[]

NM

false

139

0

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

0.000003

0.000313

0

0.000313

MP

data/source/MP/cleaned/cifs/MP-mp-1077929.cif

true

null

data/final/MP/graphs/Ba0.199Cu1La1.801O4-MP-mp-1077929-synth_doped.json

0

true

4/mmm

0

7

0

1

0

1

false

Nb0.71Sn0.29

3

0.08

8

false

Nb5.68Sn2.32

Nb6Sn2

18.3

Other

true

Nb71Sn29

Nb-Sn

2

Supercon

Nb0.71Sn0.29

MP-mp-1326

Nb6Sn2

Nb-Sn

Nb75Sn25

P m -3 n

cubic

5.334611

data/final/MP/cifs/Nb0.71Sn0.29-MP-mp-1326-synth_doped.cif

data/source/MP/raw/cifs/mp-1326.cif

mp-1326

0

null

2011-05-14 09:51:48

8.694218

10.17188/1189484

@misc{osti_1189484, author = "Persson, Kristin", title = "Materials Data on Nb3Sn (SG:223) by Materials Project", abstractNote = "Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations", doi = "10.17188/1189484", place = "United States", year = "2015", month = "2", note = "An optional note" }

{'GGA': {'task_id': 'mp-1668415'}}

0

6.593725

520

-69.93787

-8.742234

{'tags': ['Niobium tin (3/1)']}

-69.93787

-8.742234

-0.163862

['xas', 'elasticity', 'bandstructure']

true

[105230, 645503, 645489, 105231, 645498, 645485, 645474, 645496, 645480, 645488, 645482, 645487, 645500, 645493, 645477, 645484, 645502, 645483, 150878, 645479, 645481, 645486, 645473]

true

2021-05-12 10:56:12.755000

NM

8

9

mp-1326

null

Nb3Sn

{'functional': 'PBE', 'labels': ['Nb_pv', 'Sn_d'], 'pot_type': 'paw'}

{'Nb': 3.0, 'Sn': 1.0}

GGA

mp-1326

['mp-930046', 'mp-913770', 'mp-930577', 'mp-1326', 'mp-1440651', 'mp-1668415', 'mp-1880085', 'mp-1594093', 'mp-1594507']

0.620231

{'Nb': 6.0, 'Sn': 2.0}

151.812757

[]

NM

false

223

0

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

0.008171

0.620231

0

1.240462

MP

data/source/MP/cleaned/cifs/MP-mp-1326.cif

true

null

data/final/MP/graphs/Nb0.71Sn0.29-MP-mp-1326-synth_doped.json

0

true

m-3m

6

0

1

0

1

false

C1S1

1

0

2

false

C2S2

9

Other

true

C50S50

C-S

2

Supercon

C1S1

MP-mp-1147643

C2S2

C-S

C50S50

P 4/n m m

tetragonal

3.564824

4.126673

data/final/MP/cifs/C1S1-MP-mp-1147643.cif

data/source/MP/raw/cifs/mp-1147643.cif

mp-1147643

0

null

2018-12-27 11:39:53.428000

2.791271

null

{'GGA': {'task_id': 'mp-1766782'}}

1.346285

6.504064

520

-21.207055

-5.301764

{'tags': []}

-21.207055

-5.301764

1.128351

['bandstructure']

true

[]

true

2021-05-12 10:58:22.271000

NM

4

5

mp-1147643

null

CS

{'functional': 'PBE', 'labels': ['C', 'S'], 'pot_type': 'paw'}

{'C': 1.0, 'S': 1.0}

GGA

mp-1147643

['mp-1147643', 'mp-1437515', 'mp-1766782', 'mp-1794510', 'mp-1585021']

0.000064

{'C': 2.0, 'S': 2.0}

52.441637

[]

NM

false

129

0

[0, 0, 0, 0]

0.000002

0.000064

0

0.000129

MP

data/source/MP/cleaned/cifs/MP-mp-1147643.cif

false

null

data/final/MP/graphs/C1S1-MP-mp-1147643.json

0

true

4/mmm

0

7

0

1

0

1

false

Rh1Se2

1

0

8

false

Rh8Se16

4.35

Other

true

Rh33.333Se66.667

Rh-Se

2

Supercon

Rh1Se2

MP-mp-1192175

Rh8Se16

Rh-Se

Rh33.333Se66.667

P n m a

orthorhombic

3.789183

6.02896

21.222951

data/final/MP/cifs/Rh1Se2-MP-mp-1192175.cif

data/source/MP/raw/cifs/mp-1192175.cif

mp-1192175

0

null

2019-01-11 22:16:22.535000

7.146533

null

{'GGA': {'task_id': 'mp-1735789'}}

0

4.944093

520

-125.115543

-5.213148

{'tags': ['Rhodium selenide (1/2)']}

-125.115543

-5.213148

-0.742437

['bandstructure']

true

[650286]

true

2021-05-12 10:58:35.561000

NM

24

5

mp-1192175

null

RhSe2

{'functional': 'PBE', 'labels': ['Rh_pv', 'Se'], 'pot_type': 'paw'}

{'Rh': 1.0, 'Se': 2.0}

GGA

mp-1192175

['mp-1192175', 'mp-1400105', 'mp-1735789', 'mp-1823453', 'mp-1585083']

0.000022

{'Rh': 8.0, 'Se': 16.0}

484.834766

[]

NM

false

62

0

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

0

0.000022

0

0.00018

MP

data/source/MP/cleaned/cifs/MP-mp-1192175.cif

false

null

data/final/MP/graphs/Rh1Se2-MP-mp-1192175.json

0

true

mmm

0

7

0

1

0

1

false

Pd1Tl2

1

0

2

false

Pd2Tl4

1.32

Other

true

Pd33.333Tl66.667

Pd-Tl

2

Supercon

Pd1Tl2

MP-mp-570896

Tl4Pd2

Pd-Tl

Pd33.333Tl66.667

I 4/m c m

tetragonal

5.690532

data/final/MP/cifs/Pd1Tl2-MP-mp-570896.cif

data/source/MP/raw/cifs/mp-570896.cif

mp-570896

0

null

2014-02-16 13:07:44

12.240631

10.17188/1275990

@misc{osti_1275990, author = "Persson, Kristin", title = "Materials Data on Tl2Pd (SG:140) by Materials Project", abstractNote = "Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations", doi = "10.17188/1275990", place = "United States", year = "2016", month = "2", note = "An optional note" }

{'GGA': {'task_id': 'mp-1699723'}}

0

6.60457

520

-20.557013

-3.426169

{'tags': ['Palladium thallium (1/2)']}

-20.557013

-3.426169

-0.124446

['xas', 'elasticity', 'bandstructure']

true

[649064, 102796, 649057]

true

2021-05-12 10:56:27.046000

NM

6

10

mp-570896

null

Tl2Pd

{'functional': 'PBE', 'labels': ['Tl_d', 'Pd'], 'pot_type': 'paw'}

{'Tl': 2.0, 'Pd': 1.0}

GGA

mp-570896

['mp-941536', 'mp-941235', 'mp-934754', 'mp-570896', 'mp-1077324', 'mp-1077371', 'mp-1417388', 'mp-1699723', 'mp-1779615', 'mp-1591346']

0.001807

{'Tl': 4.0, 'Pd': 2.0}

139.778333

[]

NM

false

140

0

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

0.000026

0.001807

0

0.003613

MP

data/source/MP/cleaned/cifs/MP-mp-570896.cif

false

null

data/final/MP/graphs/Pd1Tl2-MP-mp-570896.json

0

true

4/mmm

0

7

0

1

0

1

false

C1Rh1

1

0

1

true

C1Rh1

1.666667

Other

true

C50Rh50

C-Rh

2

Supercon

C1Rh1

MP-mp-1009696

Rh1C1

C-Rh

C50Rh50

F -4 3 m

cubic

3.253717

data/final/MP/cifs/C1Rh1-MP-mp-1009696.cif

data/source/MP/raw/cifs/mp-1009696.cif

mp-1009696

0

null

2016-09-22 04:22:47

7.834407

10.17188/1326274

@misc{osti_1326274, author = "Persson, Kristin", title = "Materials Data on RhC (SG:216) by Materials Project", abstractNote = "Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations", doi = "10.17188/1326274", place = "United States", year = "2016", month = "9", note = "An optional note" }

{'GGA': {'task_id': 'mp-1687924'}}

0.559717

5.945287

520

-15.471655

-7.735828

{'tags': ['Rhodium carbide (1/1) - ZB-type']}

-15.471655

-7.735828

0.559717

['xas', 'elasticity', 'bandstructure']

true

[183172]

true

2021-05-12 10:56:08.727000

NM

2

12

mp-1009696

null

RhC

{'functional': 'PBE', 'labels': ['Rh_pv', 'C'], 'pot_type': 'paw'}

{'Rh': 1.0, 'C': 1.0}

GGA

mp-1009696

['mp-1059717', 'mp-1059778', 'mp-1059740', 'mp-1009696', 'mp-1009744', 'mp-1009758', 'mp-1436316', 'mp-1687924', 'mp-1793336', 'mp-1009772', 'mp-1612052', 'mp-1059763']

0.000867

{'Rh': 1.0, 'C': 1.0}

24.357024

[]

NM

false

216

0

[0, 0]

0.000036

0.000867

0

0.000867

MP

data/source/MP/cleaned/cifs/MP-mp-1009696.cif

false

null

data/final/MP/graphs/C1Rh1-MP-mp-1009696.json

0

true

-43m

5

0

1

false

La0.9Sr0.1Ti1O3

3

0.093333

3

false

La2.7Sr0.3Ti3O9

La2Sr1Ti3O9

0

Oxide

true

La18Sr2Ti20O60

La-Sr-Ti-O

4

Supercon

La0.9Sr0.1Ti1O3

MP-mp-1218904

Sr1La2Ti3O9

La-Sr-Ti-O

La13.333Sr6.667Ti20O60

P -3 m 1

trigonal

5.585068

6.830672

data/final/MP/cifs/La0.9Sr0.1Ti1O3-MP-mp-1218904-synth_doped.cif

data/source/MP/raw/cifs/mp-1218904.cif

mp-1218904

0

null

2019-01-12 19:59:48.166000

5.876638

null

{'GGA': {'task_id': 'mp-1736640'}}

0.023044

8.532925

520

-127.76199

-8.517466

{'tags': []}

-127.76199

-8.517466

-3.611024

[]

false

[]

true

2021-05-12 11:00:42.526000

NM

15

4

mp-1218904

oxide

SrLa2Ti3O9

{'functional': 'PBE', 'labels': ['Sr_sv', 'La', 'Ti_pv', 'O'], 'pot_type': 'paw'}

{'Sr': 1.0, 'La': 2.0, 'Ti': 3.0, 'O': 9.0}

GGA

mp-1218904

['mp-1218904', 'mp-1406224', 'mp-1736640', 'mp-1828534']

0.000405

{'Sr': 1.0, 'La': 2.0, 'Ti': 3.0, 'O': 9.0}

184.523216

[]

NM

false

164

0

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

0.000002

0.000405

0

0.000405

MP

data/source/MP/cleaned/cifs/MP-mp-1218904.cif

true

null

data/final/MP/graphs/La0.9Sr0.1Ti1O3-MP-mp-1218904-synth_doped.json

0

true

-3m

0

6

1

0

1

false

B1.96F0.04Mg1

2

0.026667

1

true

B1.96F0.04Mg1

B2Mg1

30

Other

true

B65.333F1.333Mg33.333

B-F-Mg

3

Supercon

Mg1B1.96F0.04

MP-mp-763

Mg1B2

B-Mg

B66.667Mg33.333

P 6/m m m

hexagonal

3.07368

3.53435

data/final/MP/cifs/B1.96F0.04Mg1-MP-mp-763-synth_doped.cif

data/source/MP/raw/cifs/mp-763.cif

mp-763

0

null

2011-05-12 17:25:30

2.637301

null

{'GGA': {'task_id': 'mp-1671065'}}

0

5.985521

520

-15.350083

-5.116694

{'tags': ['Mgnesium boride (1/2)', 'Magnesium boride (1/2)', 'Magnesium boride (1/1)', 'High pressure experimental phase', 'Magensium diboride']}

-15.350083

-5.116694

-0.13034

['bandstructure', 'elasticity']

true

[193379, 186389, 94257, 237010, 181869, 96704, 96705, 248441, 96906, 150598, 92831, 155349, 181870, 94256, 182537, 236951, 108064, 93925, 186763, 26675, 248442, 96703, 155347, 153657, 191393, 96706, 92832, 94255, 155348]

true

2021-05-12 10:56:29.056000

NM

3

39

mp-763

null

MgB2

{'functional': 'PBE', 'labels': ['Mg_pv', 'B'], 'pot_type': 'paw'}

{'Mg': 1.0, 'B': 2.0}

GGA

mp-763

['mp-905361', 'mp-919554', 'mp-918565', 'mp-763', 'mp-1061708', 'mp-1061762', 'mp-1061948', 'mp-1061909', 'mp-1061934', 'mp-1062061', 'mp-1061740', 'mp-1062105', 'mp-1062081', 'mp-1062570', 'mp-1062589', 'mp-1062612', 'mp-1062861', 'mp-1062883', 'mp-1062892', 'mp-1062941', 'mp-1062925', 'mp-1062999', 'mp-1063048', 'mp-1063024', 'mp-1062914', 'mp-1063249', 'mp-1063291', 'mp-1063269', 'mp-1440873', 'mp-1671065', 'mp-1791068', 'mp-1062931', 'mp-1063035', 'mp-1061942', 'mp-1062096', 'mp-1062604', 'mp-1061753', 'mp-1062912', 'mp-1063282']

0.000248

{'Mg': 1.0, 'B': 2.0}

28.917284

[]

NM

false

191

0

[0, 0, 0]

0.000009

0.000248

0

0.000248

MP

data/source/MP/cleaned/cifs/MP-mp-763.cif

true

null

data/final/MP/graphs/B1.96F0.04Mg1-MP-mp-763-synth_doped.json

0

true

6/mmm

0

7

0

1

0

1

false

B2Er1Rh3

1

0

1

true

B2Er1Rh3

0

Other

true

B33.333Er16.667Rh50

B-Er-Rh

3

Supercon

Er1Rh3B2

MP-mp-5678

Er1B2Rh3

B-Er-Rh

B33.333Er16.667Rh50

P 6/m m m

hexagonal

3.121585

5.425844

5.425843

data/final/MP/cifs/B2Er1Rh3-MP-mp-5678.cif

data/source/MP/raw/cifs/mp-5678.cif

mp-5678

0

null

2011-05-13 09:49:54

10.382142

10.17188/1274057

@misc{osti_1274057, author = "Persson, Kristin", title = "Materials Data on ErB2Rh3 (SG:191) by Materials Project", abstractNote = "Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations", doi = "10.17188/1274057", place = "United States", year = "2016", month = "4", note = "An optional note" }

{'GGA': {'task_id': 'mp-1677748'}}

0.012206

6.36128

520

-44.267623

-7.377937

{'tags': ['Erbium trirhodium(I) boride', 'Erbium rhodium boride (1/3/2)']}

-44.267623

-7.377937

-0.708033

['xas', 'bandstructure']

true

[81614, 72568, 613803, 656228]

true

2021-05-12 10:57:23.123000

NM

6

9

mp-5678

null

ErB2Rh3

{'functional': 'PBE', 'labels': ['Er_3', 'B', 'Rh_pv'], 'pot_type': 'paw'}

{'Er': 1.0, 'B': 2.0, 'Rh': 3.0}

GGA

mp-5678

['mp-5678', 'mp-923599', 'mp-922818', 'mp-908517', 'mp-1077574', 'mp-1438488', 'mp-1677748', 'mp-1799957', 'mp-1587673']

0.006878

{'Er': 1.0, 'B': 2.0, 'Rh': 3.0}

79.58667

[]

NM

false

191

0

[-0.0, 0.0, 0.0, 0.0, 0.0, 0.0]

0.000086

0.006878

0

0.006878

MP

data/source/MP/cleaned/cifs/MP-mp-5678.cif

false

null

data/final/MP/graphs/B2Er1Rh3-MP-mp-5678.json

0

true

6/mmm

0

7

0

1

0

1

false

Ga1Mn0.102V2.898

3

0.051

2

false

Ga2Mn0.204V5.796

Ga2V6

9

Other

true

Ga25Mn2.55V72.45

Ga-Mn-V

3

Supercon

V2.898Mn0.102Ga1

MP-mp-22568

V6Ga2

Ga-V

Ga25V75

P m -3 n

cubic

4.789645

data/final/MP/cifs/Ga1Mn0.102V2.898-MP-mp-22568-synth_doped.cif

data/source/MP/raw/cifs/mp-22568.cif

mp-22568

0

null

2014-02-22 11:36:40

6.726542

10.17188/1198793

@misc{osti_1198793, author = "Persson, Kristin", title = "Materials Data on V3Ga (SG:223) by Materials Project", abstractNote = "Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations", doi = "10.17188/1198793", place = "United States", year = "2016", month = "2", note = "An optional note" }

{'GGA': {'task_id': 'mp-1686867'}}

0

5.674522

520

-61.952443

-7.744055

{'tags': ['Gallium vanadium (1/3)']}

-61.952443

-7.744055

-0.174102

['xas', 'elasticity', 'bandstructure']

true

[635643, 635628, 635619, 635634, 104021, 635646, 635604, 635610, 635617, 635624, 635626, 635605, 635631, 635625, 635636, 635603, 104020, 635616, 635607]

true

2021-05-12 10:56:16.728000

FM

8

9

mp-22568

null

V3Ga

{'functional': 'PBE', 'labels': ['V_pv', 'Ga_d'], 'pot_type': 'paw'}

{'V': 3.0, 'Ga': 1.0}

GGA

mp-22568

['mp-941343', 'mp-941663', 'mp-934924', 'mp-22568', 'mp-1440749', 'mp-1686867', 'mp-1804076', 'mp-1593784', 'mp-1595713']

0.090636

{'V': 6.0, 'Ga': 2.0}

109.877805

[]

FM

true

131

1

[0.0, 0.0, 0.1, 0.1, 0.0, 0.0, -0.0, -0.0]

0.00165

0.090636

2

0.181273

MP

data/source/MP/cleaned/cifs/MP-mp-22568.cif

true

null

data/final/MP/graphs/Ga1Mn0.102V2.898-MP-mp-22568-synth_doped.json

0

true

m-3m

6

0

1

0

1

false

As1Fe1Gd1O0.85

3

0.058442

2

false

As2Fe2Gd2O1.7

As2Fe2Gd2O2

53.5

Ferrite

true

As25.974Fe25.974Gd25.974O22.07792207792208

As-Fe-Gd-O

4

Supercon

Gd1Fe1As1O0.85

MP-mp-1078679

Gd2Fe2As2O2

As-Fe-Gd-O

As25Fe25Gd25O25

P 4/n m m

tetragonal

3.996524

9.110606

data/final/MP/cifs/As1Fe1Gd1O0.85-MP-mp-1078679-synth_doped.cif

data/source/MP/raw/cifs/mp-1078679.cif

mp-1078679

0

null

2018-04-12 14:54:44

6.938465

null

{'GGA+U': {'task_id': 'mp-1704492'}}

0.275698

4.068827

520

-71.784984

-8.973123

{'tags': ['Gadolinium iron arsenic oxide (1/1/1/1)']}

-71.784984

-8.973123

-1.67057

['bandstructure']

true

[425013, 422003, 425006, 425015, 425010, 236655, 425016]

true

2021-05-12 10:58:16.596000

FM

8

10

mp-1078679

oxide

GdFeAsO

{'functional': 'PBE', 'labels': ['Gd', 'Fe_pv', 'As', 'O'], 'pot_type': 'paw'}

{'Gd': 1.0, 'Fe': 1.0, 'As': 1.0, 'O': 1.0}

GGA+U

mp-1078679

['mp-1078679', 'mp-1079389', 'mp-1079927', 'mp-1080502', 'mp-1080613', 'mp-1095209', 'mp-1438268', 'mp-1704492', 'mp-1864230', 'mp-1589235']

10.799094

{'Gd': 2.0, 'Fe': 2.0, 'As': 2.0, 'O': 2.0}

145.516458

[]

FM

true

129

2

[6.9, 6.9, 3.6, 3.6, 0.0, 0.0, 0.0, 0.0]

0.148424

10.799094

4

21.598188

MP

data/source/MP/cleaned/cifs/MP-mp-1078679.cif

true

null

data/final/MP/graphs/As1Fe1Gd1O0.85-MP-mp-1078679-synth_doped.json

0

true

4/mmm

0

7

0

1

0

1

false

B5Mo1.7Ti0.3

3

0.085714

1

true

B5Mo1.7Ti0.3

B5Mo2

7.1

Other

true

B71.429Mo24.286Ti4.286

B-Mo-Ti

3

Supercon

B5Mo1.7Ti0.3

MP-mp-7229

B5Mo2

B-Mo

B71.429Mo28.571

R -3 m

trigonal

3.086062

7.383175

data/final/MP/cifs/B5Mo1.7Ti0.3-MP-mp-7229-synth_doped.cif

data/source/MP/raw/cifs/mp-7229.cif

mp-7229

0

null

2011-05-27 17:15:57

6.910598

10.17188/1287525

@misc{osti_1287525, author = "Persson, Kristin", title = "Materials Data on B5Mo2 (SG:166) by Materials Project", abstractNote = "Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations", doi = "10.17188/1287525", place = "United States", year = "2016", month = "7", note = "An optional note" }

{'GGA': {'task_id': 'mp-1678538'}}

0.435474

10.261596

520

-54.63027

-7.804324

{'tags': ['Molybdenum boride (2/5)', 'Molybdenum boride (1/2.5) - epsilon']}

-54.63027

-7.804324

0.065425

['bandstructure']

true

[157530, 614795, 614810, 24282]

true

2021-05-12 10:58:55.498000

NM

7

11

mp-7229

null

B5Mo2

{'functional': 'PBE', 'labels': ['B', 'Mo_pv'], 'pot_type': 'paw'}

{'B': 5.0, 'Mo': 2.0}

GGA

mp-7229

['mp-1001204', 'mp-7229', 'mp-1007569', 'mp-1077992', 'mp-1078025', 'mp-1078031', 'mp-1441558', 'mp-1678538', 'mp-1793658', 'mp-1012321', 'mp-1593525']

0.01891

{'B': 5.0, 'Mo': 2.0}

59.09542

[]

NM

false

166

0

[0.0, 0.0, 0.0, 0.0, 0.0, -0.0, -0.0]

0.00032

0.01891

0

0.01891

MP

data/source/MP/cleaned/cifs/MP-mp-7229.cif

true

null

data/final/MP/graphs/B5Mo1.7Ti0.3-MP-mp-7229-synth_doped.json

0

true

-3m

0

6

1

0

1

false

Au0.7Nb3Rh0.3

3

0.15

1

true

Au0.7Nb3Rh0.3

Au1Nb3

9.5

Other

true

Au17.5Nb75Rh7.5

Au-Nb-Rh

3

Supercon

Nb3Rh0.3Au0.7

MP-mp-1220645

Nb3Au1

Au-Nb

Au25Nb75

C m m m

orthorhombic

2.825692

9.314665

data/final/MP/cifs/Au0.7Nb3Rh0.3-MP-mp-1220645-synth_doped.cif

data/source/MP/raw/cifs/mp-1220645.cif

mp-1220645

0

null

2019-01-12 21:27:35.806000

10.906576

null

{'GGA': {'task_id': 'mp-1767853'}}

0.020744

5.246022

520

-33.863543

-8.465886

{'tags': []}

-33.863543

-8.465886

-0.071436

['bandstructure']

true

[]

true

2021-05-12 10:58:43.502000

NM

4

5

mp-1220645

null

Nb3Au

{'functional': 'PBE', 'labels': ['Nb_pv', 'Au'], 'pot_type': 'paw'}

{'Nb': 3.0, 'Au': 1.0}

GGA

mp-1220645

['mp-1220645', 'mp-1416545', 'mp-1767853', 'mp-1799245', 'mp-1612990']

0.005137

{'Nb': 3.0, 'Au': 1.0}

72.423709

[]

NM

false

65

0

[0, 0, 0, 0]

0.000071

0.005137

0

0.005137

MP

data/source/MP/cleaned/cifs/MP-mp-1220645.cif

true

null

data/final/MP/graphs/Au0.7Nb3Rh0.3-MP-mp-1220645-synth_doped.json

0

true

mmm

0

7

0

1

0

1

false

Ga0.999V3Zn0.001

2

0.0005

2

false

Ga1.998V6Zn0.002

Ga2V6

10.2

Other

true

Ga24.975V75Zn0.025

Ga-V-Zn

3

Supercon

V3Ga0.999Zn0.001

MP-mp-22568

V6Ga2

Ga-V

Ga25V75

P m -3 n

cubic

4.789645

data/final/MP/cifs/Ga0.999V3Zn0.001-MP-mp-22568-synth_doped.cif

data/source/MP/raw/cifs/mp-22568.cif

mp-22568

0

null

2014-02-22 11:36:40

6.726542

10.17188/1198793

@misc{osti_1198793, author = "Persson, Kristin", title = "Materials Data on V3Ga (SG:223) by Materials Project", abstractNote = "Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations", doi = "10.17188/1198793", place = "United States", year = "2016", month = "2", note = "An optional note" }

{'GGA': {'task_id': 'mp-1686867'}}

0

5.674522

520

-61.952443

-7.744055

{'tags': ['Gallium vanadium (1/3)']}

-61.952443

-7.744055

-0.174102

['xas', 'elasticity', 'bandstructure']

true

[635643, 635628, 635619, 635634, 104021, 635646, 635604, 635610, 635617, 635624, 635626, 635605, 635631, 635625, 635636, 635603, 104020, 635616, 635607]

true

2021-05-12 10:56:16.728000

FM

8

9

mp-22568

null

V3Ga

{'functional': 'PBE', 'labels': ['V_pv', 'Ga_d'], 'pot_type': 'paw'}

{'V': 3.0, 'Ga': 1.0}

GGA

mp-22568

['mp-941343', 'mp-941663', 'mp-934924', 'mp-22568', 'mp-1440749', 'mp-1686867', 'mp-1804076', 'mp-1593784', 'mp-1595713']

0.090636

{'V': 6.0, 'Ga': 2.0}

109.877805

[]

FM

true

131

1

[0.0, 0.0, 0.1, 0.1, 0.0, 0.0, -0.0, -0.0]

0.00165

0.090636

2

0.181273

MP

data/source/MP/cleaned/cifs/MP-mp-22568.cif

true

null

data/final/MP/graphs/Ga0.999V3Zn0.001-MP-mp-22568-synth_doped.json

0

true

m-3m

6

0

1

0

1

false

C0.77Nb1

3

0.129944

1

true

C0.77Nb1

C1Nb1

0

Other

true

C43.503Nb56.497

C-Nb

2

Supercon

Nb1C0.77

MP-mp-910

Nb1C1

C-Nb

C50Nb50

F m -3 m

cubic

3.186343

data/final/MP/cifs/C0.77Nb1-MP-mp-910-synth_doped.cif

data/source/MP/raw/cifs/mp-910.cif

mp-910

0

null

2011-05-12 17:28:40

7.616099

10.17188/1282001

@misc{osti_1282001, author = "Persson, Kristin", title = "Materials Data on NbC (SG:225) by Materials Project", abstractNote = "Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations", doi = "10.17188/1282001", place = "United States", year = "2016", month = "7", note = "An optional note" }

{'GGA': {'task_id': 'mp-1686610'}}

0.040875

7.39993

520

-20.246334

-10.123167

{'tags': ['Niobium carbide (1/1)', 'Niobium carbide (1/1) - RS-type']}

-20.246334

-10.123167

-0.459124

['xas', 'elasticity', 'bandstructure']

true

[618465, 77214, 187077, 618456, 181792, 618453, 94449, 618472, 183163, 237582, 618457, 159872, 618480, 618475, 618482, 618469, 155164, 618466, 44355, 618450, 618458, 618449, 44496, 618463, 618462, 618460, 618481, 618471, 618476, 181052, 601142, 618448, 189089, 618478, 26955, 618473, 618484, 618483]

true

2021-05-12 10:56:35.166000

NM

2

25

mp-910

null

NbC

{'functional': 'PBE', 'labels': ['Nb_pv', 'C'], 'pot_type': 'paw'}

{'Nb': 1.0, 'C': 1.0}

GGA

mp-910

['mp-1000444', 'mp-1001333', 'mp-910', 'mp-1057158', 'mp-1057178', 'mp-1057130', 'mp-1057651', 'mp-1057669', 'mp-1057682', 'mp-1057771', 'mp-1057779', 'mp-1057802', 'mp-1060960', 'mp-1060978', 'mp-1061015', 'mp-1440938', 'mp-1686610', 'mp-1805660', 'mp-1007673', 'mp-1593845', 'mp-1596940', 'mp-1061007', 'mp-1057677', 'mp-1057792', 'mp-1057174']

0.000033

{'Nb': 1.0, 'C': 1.0}

22.875085

[]

NM

false

225

0

[0, 0]

0.000001

0.000033

0

0.000033

MP

data/source/MP/cleaned/cifs/MP-mp-910.cif

true

null

data/final/MP/graphs/C0.77Nb1-MP-mp-910-synth_doped.json

0

true

m-3m

6

0

1

false

La1N0.98

2

0.010101

2

false

La2N1.96

La2N2

0

Other

true

La50.505N49.495

La-N

2

Supercon

La1N0.98

MP-mp-567290

La2N2

La-N

La50N50

P 63 m c

hexagonal

4.132864

4.132865

5.960067

data/final/MP/cifs/La1N0.98-MP-mp-567290-synth_doped.cif

data/source/MP/raw/cifs/mp-567290.cif

mp-567290

1.1489

null

2013-09-22 15:00:24

5.760193

10.17188/1273789

@misc{osti_1273789, author = "Persson, Kristin", title = "Materials Data on LaN (SG:186) by Materials Project", abstractNote = "Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations", doi = "10.17188/1273789", place = "United States", year = "2014", month = "7", note = "An optional note" }

{'GGA': {'task_id': 'mp-1712385'}}

0

6.322369

520

-31.828084

-7.957021

{'tags': ['Lanthanum nitride']}

-31.828084

-7.957021

-1.50127

['piezo', 'bandstructure', 'diel', 'phonons', 'elasticity']

true

[162195]

true

2021-05-12 10:56:22.739000

NM

4

10

mp-567290

null

LaN

{'functional': 'PBE', 'labels': ['La', 'N'], 'pot_type': 'paw'}

{'La': 1.0, 'N': 1.0}

GGA

mp-567290

['mp-655510', 'mp-663539', 'mp-658377', 'mp-567290', 'mp-1141817', 'mp-1119521', 'mp-1434771', 'mp-1712385', 'mp-1801348', 'mp-1617444']

0.000006

{'La': 2.0, 'N': 2.0}

88.162541

[]

NM

false

186

0

[0, 0, 0, 0]

0

0.000006

0

0.000012

MP

data/source/MP/cleaned/cifs/MP-mp-567290.cif

true

null

data/final/MP/graphs/La1N0.98-MP-mp-567290-synth_doped.json

0

true

6mm

0

5

0

1

0

1

false

Ge1.85La1

2

0.035088

2

false

Ge3.7La2

Ge4La2

2.17

Other

true

Ge64.912La35.088

Ge-La

2

Supercon

Ge1.85La1

MP-mp-19761

La2Ge4

Ge-La

Ge66.667La33.333

I 41/a m d

tetragonal

4.320984

8.414846

data/final/MP/cifs/Ge1.85La1-MP-mp-19761-synth_doped.cif

data/source/MP/raw/cifs/mp-19761.cif

mp-19761

0

null

2014-02-21 13:34:05

6.447172

10.17188/1194966

@misc{osti_1194966, author = "Persson, Kristin", title = "Materials Data on LaGe2 (SG:141) by Materials Project", abstractNote = "Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations", doi = "10.17188/1194966", place = "United States", year = "2014", month = "11", note = "An optional note" }

{'GGA': {'task_id': 'mp-1703381'}}

0.005902

6.245638

520

-32.498392

-5.416399

{'tags': ['Lanthanum germanide (1/2)', 'Germanium lanthanum (2/1)']}

-32.498392

-5.416399

-0.689044

['xas', 'elasticity', 'bandstructure']

true

[636796, 636784, 57072]

true

2021-05-12 10:56:14.760000

NM

6

mp-19761

null

LaGe2

{'functional': 'PBE', 'labels': ['La', 'Ge_d'], 'pot_type': 'paw'}

{'La': 1.0, 'Ge': 2.0}

GGA

mp-19761

['mp-19761', 'mp-20013', 'mp-1438339', 'mp-1703381', 'mp-1780058', 'mp-1596448']

0.000228

{'La': 2.0, 'Ge': 4.0}

146.39009

[]

NM

false

141

0

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

0.000003

0.000228

0

0.000455

MP

data/source/MP/cleaned/cifs/MP-mp-19761.cif

true

null

data/final/MP/graphs/Ge1.85La1-MP-mp-19761-synth_doped.json

0

true

4/mmm

0

7

0

1

0

1

false

Ce1In5Ir0.978Pt0.022

2

0.006286

1

true

Ce1In5Ir0.978Pt0.022

Ce1In5Ir1

0.734

Heavy_fermion

true

Ce14.286In71.429Ir13.971Pt0.314

Ce-In-Ir-Pt

4

Supercon

Ce1Ir0.978Pt0.022In5

MP-mp-20975

Ce1In5Ir1

Ce-In-Ir

Ce14.286In71.429Ir14.286

P 4/m m m

tetragonal

4.724199

7.575801

data/final/MP/cifs/Ce1In5Ir0.978Pt0.022-MP-mp-20975-synth_doped.cif

data/source/MP/raw/cifs/mp-20975.cif

mp-20975

0

null

2014-02-21 16:15:16

8.902154

10.17188/1196209

@misc{osti_1196209, author = "Persson, Kristin", title = "Materials Data on CeIn5Ir (SG:123) by Materials Project", abstractNote = "Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations", doi = "10.17188/1196209", place = "United States", year = "2015", month = "1", note = "An optional note" }

{'GGA': {'task_id': 'mp-1688300'}}

0

8.149849

520

-31.206957

-4.458137

{'tags': ['Cerium iridium indide (1/1/5)']}

-31.206957

-4.458137

-0.382431

['xas', 'bandstructure']

true

[150225]

true

2021-05-12 10:56:57.051000

FM

7

8

mp-20975

null

CeIn5Ir

{'functional': 'PBE', 'labels': ['Ce', 'In_d', 'Ir'], 'pot_type': 'paw'}

{'Ce': 1.0, 'In': 5.0, 'Ir': 1.0}

GGA

mp-20975

['mp-919528', 'mp-918523', 'mp-905302', 'mp-20975', 'mp-1300982', 'mp-1688300', 'mp-1832383', 'mp-1591628']

0.104019

{'Ce': 1.0, 'In': 5.0, 'Ir': 1.0}

169.077152

[]

FM

true

123

1

[0.1, -0.0, -0.0, -0.0, -0.0, -0.0, -0.0]

0.000615

0.104019

1

0.104019

MP

data/source/MP/cleaned/cifs/MP-mp-20975.cif

true

null

data/final/MP/graphs/Ce1In5Ir0.978Pt0.022-MP-mp-20975-synth_doped.json

0

true

4/mmm

0

7

0

1

0

1

false

Pt0.5W0.5

1

0

2

false

Pt1W1

1.45

Other

true

Pt50W50

Pt-W

2

Supercon

Pt0.5W0.5

MP-mp-1219711

Pt1W1

Pt-W

Pt50W50

R -3 m

trigonal

2.813372

4.88791

data/final/MP/cifs/Pt0.5W0.5-MP-mp-1219711.cif

data/source/MP/raw/cifs/mp-1219711.cif

mp-1219711

0

null

2019-01-12 20:40:23.171000

19.911454

null

{'GGA': {'task_id': 'mp-1674667'}}

0.206545

7.591108

520

-19.120089

-9.560044

{'tags': []}

-19.120089

-9.560044

-0.045527

['bandstructure']

true

[]

true

2021-05-12 10:58:41.460000

NM

2

5

mp-1219711

null

PtW

{'functional': 'PBE', 'labels': ['Pt', 'W_pv'], 'pot_type': 'paw'}

{'Pt': 1.0, 'W': 1.0}

GGA

mp-1219711

['mp-1219711', 'mp-1414335', 'mp-1674667', 'mp-1792593', 'mp-1609705']

0.000001

{'Pt': 1.0, 'W': 1.0}

31.600812

[]

NM

false

166

0

[0, 0]

0

0.000001

0

0.000001

MP

data/source/MP/cleaned/cifs/MP-mp-1219711.cif

false

null

data/final/MP/graphs/Pt0.5W0.5-MP-mp-1219711.json

0

true

-3m

0

6

1

0

1

false

Ba2Cu3Ho1O7

1

0

1

true

Ba2Cu3Ho1O7

92.475

Cuprate

true

Ba15.385Cu23.077Ho7.692O53.84615384615385

Ba-Cu-Ho-O

4

Supercon

Ho1Ba2Cu3O7

MP-mp-6616

Ba2Ho1Cu3O7

Ba-Cu-Ho-O

Ba15.385Cu23.077Ho7.692O53.84615384615385

P m m m

orthorhombic

3.836729

3.919335

11.791186

data/final/MP/cifs/Ba2Cu3Ho1O7-MP-mp-6616.cif

data/source/MP/raw/cifs/mp-6616.cif

mp-6616

0

null

2011-05-15 07:21:38

6.951038

10.17188/1281393

@misc{osti_1281393, author = "Persson, Kristin", title = "Materials Data on Ba2HoCu3O7 (SG:47) by Materials Project", abstractNote = "Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations", doi = "10.17188/1281393", place = "United States", year = "2016", month = "4", note = "An optional note" }

{'GGA': {'task_id': 'mp-1702487'}}

0.031852

3.24846

520

-79.032084

-6.079391

{'tags': ['Holmium dibarium dicopper copper(III) oxide', 'Holmium dibarium tricopper heptaoxide']}

-79.032084

-6.079391

-2.191337

['bandstructure']

true

[81174, 68044]

true

2021-05-12 10:58:51.532000

NM

13

8

mp-6616

oxide

Ba2HoCu3O7

{'functional': 'PBE', 'labels': ['Ba_sv', 'Ho_3', 'Cu_pv', 'O'], 'pot_type': 'paw'}

{'Ba': 2.0, 'Ho': 1.0, 'Cu': 3.0, 'O': 7.0}

GGA

mp-6616

['mp-922636', 'mp-923410', 'mp-908210', 'mp-6616', 'mp-1475744', 'mp-1702487', 'mp-1831544', 'mp-1602206']

0.000595

{'Ba': 2.0, 'Ho': 1.0, 'Cu': 3.0, 'O': 7.0}

177.30909

[]

NM

false

47

0

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

0.000003

0.000595

0

0.000595

MP

data/source/MP/cleaned/cifs/MP-mp-6616.cif

false

null

data/final/MP/graphs/Ba2Cu3Ho1O7-MP-mp-6616.json

0

true

mmm

0

7

0

1

0

1

false

Ba0.635Bi1K0.365O3

2

0.012667

3

false

Ba1.905Bi3K1.095O9

Ba2Bi3K1O9

30.4

Oxide

true

Ba12.7Bi20K7.3O60

Ba-Bi-K-O

4

Supercon

Ba0.635K0.365Bi1O3

MP-mp-1223518

K1Ba2Bi3O9

Ba-Bi-K-O

Ba13.333Bi20K6.667O60

P -3 m 1

trigonal

6.187564

7.581401

data/final/MP/cifs/Ba0.635Bi1K0.365O3-MP-mp-1223518-synth_doped.cif

data/source/MP/raw/cifs/mp-1223518.cif

mp-1223518

0

null

2019-01-12 23:54:06.965000

7.165301

null

{'GGA': {'task_id': 'mp-1729135'}}

0.001552

3.46143

520

-85.222714

-5.681514

{'tags': []}

-85.222714

-5.681514

-2.017041

[]

false

[]

true

2021-05-12 11:00:52.054000

NM

15

4

mp-1223518

oxide

KBa2(BiO3)3

{'functional': 'PBE', 'labels': ['K_sv', 'Ba_sv', 'Bi', 'O'], 'pot_type': 'paw'}

{'K': 1.0, 'Ba': 2.0, 'Bi': 3.0, 'O': 9.0}

GGA

mp-1223518

['mp-1223518', 'mp-1391182', 'mp-1729135', 'mp-1775199']

0.00005

{'K': 1.0, 'Ba': 2.0, 'Bi': 3.0, 'O': 9.0}

251.373527

[]

NM

false

164

0

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

0

0.00005

0

0.00005

MP

data/source/MP/cleaned/cifs/MP-mp-1223518.cif

true

null

data/final/MP/graphs/Ba0.635Bi1K0.365O3-MP-mp-1223518-synth_doped.json

0

true

-3m

0

6

1

0

1

false

As1Ce1F0.16Fe1O0.84

3

0.08

2

false

As2Ce2F0.32Fe2O1.68

As2Ce2Fe2O2

40.85

Ferrite

true

As25Ce25F4Fe25O21

As-Ce-F-Fe-O

5

Supercon

Ce1Fe1As1F0.16O0.84

MP-mp-605060

Ce2Fe2As2O2

As-Ce-Fe-O

As25Ce25Fe25O25

P 4 m m

tetragonal

3.992256

9.041971

data/final/MP/cifs/As1Ce1F0.16Fe1O0.84-MP-mp-605060-synth_doped.cif

data/source/MP/raw/cifs/mp-605060.cif

mp-605060

0

null

2014-02-14 20:12:08

6.611234

10.17188/1277425

@misc{osti_1277425, author = "Persson, Kristin", title = "Materials Data on CeFeAsO (SG:99) by Materials Project", abstractNote = "Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations", doi = "10.17188/1277425", place = "United States", year = "2016", month = "4", note = "An optional note" }

{'GGA+U': {'task_id': 'mp-1751604'}}

0.207258

6.302884

520

-55.742716

-6.967839

{'tags': []}

-55.742716

-6.967839

-1.701045

['bandstructure']

true

[]

true

2021-05-12 10:58:51.532000

FiM

8

10

mp-605060

oxide

CeFeAsO

{'functional': 'PBE', 'labels': ['Ce', 'Fe_pv', 'As', 'O'], 'pot_type': 'paw'}

{'Ce': 1.0, 'Fe': 1.0, 'As': 1.0, 'O': 1.0}

GGA+U

mp-605060

['mp-605060', 'mp-917114', 'mp-918266', 'mp-919274', 'mp-1443189', 'mp-1751604', 'mp-1770633', 'mp-1779614', 'mp-1873964', 'mp-1622328']

2.999453

{'Ce': 2.0, 'Fe': 2.0, 'As': 2.0, 'O': 2.0}

144.11191

[]

FiM

true

99

3

[-0.5, -0.5, 3.5, 3.5, 0.0, 0.0, 0.0, 0.0]

0.041627

2.999453

4

5.998907

MP

data/source/MP/cleaned/cifs/MP-mp-605060.cif

true

null

data/final/MP/graphs/As1Ce1F0.16Fe1O0.84-MP-mp-605060-synth_doped.json

0

true

4mm

0

5

0

1

0

1

false

Gd1Ru2

1

0

2

false

Gd2Ru4

0

Other

true

Gd33.333Ru66.667

Gd-Ru

2

Supercon

Gd1Ru2

MP-mp-646926

Gd2Ru4

Gd-Ru

Gd33.333Ru66.667

F d -3 m

cubic

5.369017

data/final/MP/cifs/Gd1Ru2-MP-mp-646926.cif

data/source/MP/raw/cifs/mp-646926.cif

mp-646926

0

null

2014-02-24 13:37:21

10.90626

10.17188/1280660

@misc{osti_1280660, author = "Persson, Kristin", title = "Materials Data on GdRu2 (SG:227) by Materials Project", abstractNote = "Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations", doi = "10.17188/1280660", place = "United States", year = "2014", month = "7", note = "An optional note" }

{'GGA': {'task_id': 'mp-1688626'}}

0

5.664192

520

-66.789723

-11.131621

{'tags': ['Gadolinium ruthenium (1/2)']}

-66.789723

-11.131621

-0.256653

['xas', 'bandstructure']

true

[106830]

true

2021-05-12 10:57:32.679000

FiM

6

mp-646926

null

GdRu2

{'functional': 'PBE', 'labels': ['Gd', 'Ru_pv'], 'pot_type': 'paw'}

{'Gd': 1.0, 'Ru': 2.0}

GGA

mp-646926

['mp-646926', 'mp-1300993', 'mp-1659202', 'mp-1688626', 'mp-1804665', 'mp-1589222']

6.623878

{'Gd': 2.0, 'Ru': 4.0}

109.438272

[]

FiM

true

166

2

[7.0, 7.0, -0.2, -0.3, -0.3, -0.3]

0.121052

6.623878

6

13.247756

MP

data/source/MP/cleaned/cifs/MP-mp-646926.cif

false

null

data/final/MP/graphs/Gd1Ru2-MP-mp-646926.json

0

true

m-3m

6

0

1

false

Hf2Ru3Si4

1

0

4

false

Hf8Ru12Si16

0

Other

true

Hf22.222Ru33.333Si44.444

Hf-Ru-Si

3

Supercon

Hf2Ru3Si4

MP-mp-31022

Hf8Si16Ru12

Hf-Ru-Si

Hf22.222Ru33.333Si44.444

C 1 2/c 1

monoclinic

5.357558

9.87356

10.974775

data/final/MP/cifs/Hf2Ru3Si4-MP-mp-31022.cif

data/source/MP/raw/cifs/mp-31022.cif

mp-31022

0

null

2014-02-21 05:16:21

9.55042

10.17188/1205354

@misc{osti_1205354, author = "Persson, Kristin", title = "Materials Data on Hf2Si4Ru3 (SG:15) by Materials Project", abstractNote = "Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations", doi = "10.17188/1205354", place = "United States", year = "2016", month = "2", note = "An optional note" }

{'GGA': {'task_id': 'mp-1736740'}}

0.006915

8.810562

520

-308.045812

-8.556828

{'tags': ['Hafnium ruthenium silicide (2/3/4)']}

-308.045812

-8.556828

-0.80985

['xas', 'bandstructure']

true

[60071]

true

2021-05-12 10:57:04.957000

NM

36

8

mp-31022

null

Hf2Si4Ru3

{'functional': 'PBE', 'labels': ['Hf_pv', 'Si', 'Ru_pv'], 'pot_type': 'paw'}

{'Hf': 2.0, 'Si': 4.0, 'Ru': 3.0}

GGA

mp-31022

['mp-943288', 'mp-942231', 'mp-933023', 'mp-31022', 'mp-1144740', 'mp-1400101', 'mp-1736740', 'mp-1869729']

0.000201

{'Hf': 8.0, 'Si': 16.0, 'Ru': 12.0}

537.283

[]

NM

false

15

0

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

0.000001

0.000201

0

0.000806

MP

data/source/MP/cleaned/cifs/MP-mp-31022.cif

false

null

data/final/MP/graphs/Hf2Ru3Si4-MP-mp-31022.json

0

true

2/m

0

3

0

1

0

1

false

Ce1Pt3Si1

1

0

1

true

Ce1Pt3Si1

0.669222

Heavy_fermion

true

Ce20Pt60Si20

Ce-Pt-Si

3

Supercon

Ce1Pt3Si1

MP-mp-1207119

Ce1Si1Pt3

Ce-Pt-Si

Ce20Pt60Si20

P 4 m m

tetragonal

4.067884

5.552623

data/final/MP/cifs/Ce1Pt3Si1-MP-mp-1207119.cif

data/source/MP/raw/cifs/mp-1207119.cif

mp-1207119

0

null

2019-01-12 10:17:34.047000

13.616649

null

0

7.991878

520

-34.846669

-6.969334

{'tags': ['CePt3Si', 'CePt3B']}

-34.846669

-6.969334

-1.040909

[]

false

[]

true

2021-05-12 11:00:19.396000

NM

5

2

mp-1207119

null

CeSiPt3

{'functional': 'PBE', 'labels': ['Ce', 'Si', 'Pt'], 'pot_type': 'paw'}

{'Ce': 1.0, 'Si': 1.0, 'Pt': 3.0}

GGA

mp-1207119

['mp-1207119', 'mp-1923489']

0.009918

{'Ce': 1.0, 'Si': 1.0, 'Pt': 3.0}

91.88303

[]

NM

false

99

0

[0.0, 0.0, 0.0, 0.0, 0.0]

0.000108

0.009918

0

0.009918

MP

data/source/MP/cleaned/cifs/MP-mp-1207119.cif

false

null

data/final/MP/graphs/Ce1Pt3Si1-MP-mp-1207119.json

0

true

4mm

0

5

0

1

0

1

false

Nd0.2Ru2Th0.8

3

0.133333

2

false

Nd0.4Ru4Th1.6

Ru4Th2

4.55

Other

true

Nd6.667Ru66.667Th26.667

Nd-Ru-Th

3

Supercon

Th0.8Nd0.2Ru2

MP-mp-574438

Th2Ru4

Ru-Th

Ru66.667Th33.333

F d -3 m

cubic

5.433971

data/final/MP/cifs/Nd0.2Ru2Th0.8-MP-mp-574438-synth_doped.cif

data/source/MP/raw/cifs/mp-574438.cif

mp-574438

0

null

2014-02-28 05:45:15

12.708958

10.17188/1276579

@misc{osti_1276579, author = "Persson, Kristin", title = "Materials Data on ThRu2 (SG:227) by Materials Project", abstractNote = "Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations", doi = "10.17188/1276579", place = "United States", year = "2016", month = "2", note = "An optional note" }

{'GGA': {'task_id': 'mp-918592'}}

0.038487

8.285897

520

-53.838971

-8.973162

{'tags': ['Ruthenium thorium (2/1)', 'Thorium ruthenium (1/2)']}

-53.838971

-8.973162

-0.318949

['xas', 'elasticity', 'bandstructure']

true

[650730, 150740, 106002, 650723, 650729, 650731, 106003]

true

2021-05-12 10:56:27.046000

NM

6

7

mp-574438

null

ThRu2

{'functional': 'PBE', 'labels': ['Th', 'Ru_pv'], 'pot_type': 'paw'}

{'Th': 1.0, 'Ru': 2.0}

GGA

mp-574438

['mp-919588', 'mp-905408', 'mp-918592', 'mp-574438', 'mp-1439663', 'mp-1802924', 'mp-1592175']

0.000575

{'Th': 2.0, 'Ru': 4.0}

113.4585

[]

NM

false

166

0

[0.0, 0.0, 0.0, 0.0, 0.0, -0.0]

0.00001

0.000575

0

0.001151

MP

data/source/MP/cleaned/cifs/MP-mp-574438.cif

true

null

data/final/MP/graphs/Nd0.2Ru2Th0.8-MP-mp-574438-synth_doped.json

0

true

m-3m

6

0

1

false

Cu1.2Rh1.8S4

3

0.057143

2

false

Cu2.4Rh3.6S8

Cu2Rh4S8

5.08

Other

true

Cu17.143Rh25.714S57.143

Cu-Rh-S

3

Supercon

Cu1.2Rh1.8S4

MP-mp-15613

Cu2Rh4S8

Cu-Rh-S

Cu14.286Rh28.571S57.143

F d -3 m

cubic

6.987438

data/final/MP/cifs/Cu1.2Rh1.8S4-MP-mp-15613-synth_doped.cif

data/source/MP/raw/cifs/mp-15613.cif

mp-15613

0

null

2011-06-05 06:28:04

5.474004

10.17188/1191271

@misc{osti_1191271, author = "Persson, Kristin", title = "Materials Data on Cu(RhS2)2 (SG:227) by Materials Project", abstractNote = "Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations", doi = "10.17188/1191271", place = "United States", year = "2015", month = "3", note = "An optional note" }

{'GGA': {'task_id': 'mp-1676515'}}

0

5.288849

520

-76.758795

-5.482771

{'tags': ['Copper rhodium sulfide (1/2/4)', 'Copper dirhodium sulfide', 'Cuprorhodsite']}

-76.758795

-5.482771

-0.716825

['xas', 'bandstructure']

true

[628767, 41900]

true

2021-05-12 10:56:53.126000

NM

14

8

mp-15613

null

Cu(RhS2)2

{'functional': 'PBE', 'labels': ['Cu_pv', 'Rh_pv', 'S'], 'pot_type': 'paw'}

{'Cu': 1.0, 'Rh': 2.0, 'S': 4.0}

GGA

mp-15613

['mp-920968', 'mp-942816', 'mp-942447', 'mp-15613', 'mp-1475540', 'mp-1676515', 'mp-1774816', 'mp-1603317']

0.008336

{'Cu': 2.0, 'Rh': 4.0, 'S': 8.0}

241.234245

[]

NM

false

227

0

[0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0]

0.000069

0.008336

0

0.016672

MP

data/source/MP/cleaned/cifs/MP-mp-15613.cif

true

null

data/final/MP/graphs/Cu1.2Rh1.8S4-MP-mp-15613-synth_doped.json

0

true

m-3m

6

0

1

false

H3.63Th1

3

0.068035

0.826223

true

H3Th0.826

H3Th1

8.35

Other

true

H78.402Th21.598

H-Th

2

Supercon

H3.63Th1

MP-mp-861653

Th1H3

H-Th

H75Th25

I 4/m m m

tetragonal

3.526436

4.128162

data/final/MP/cifs/H3.63Th1-MP-mp-861653-synth_doped.cif

data/source/MP/raw/cifs/mp-861653.cif

mp-861653

0

null

2014-08-22 13:34:37

9.540443

10.17188/1309247

@misc{osti_1309247, author = "Persson, Kristin", title = "Materials Data on ThH3 (SG:139) by Materials Project", abstractNote = "Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations", doi = "10.17188/1309247", place = "United States", year = "2016", month = "7", note = "An optional note" }

{'GGA': {'task_id': 'mp-1766008'}}

0.049082

7.122476

520

-19.260845

-4.815211

{'tags': []}

-19.260845

-4.815211

-0.551452

['bandstructure', 'elasticity']

true

[]

true

2021-05-12 10:56:31.128000

NM

4

11

mp-861653

null

ThH3

{'functional': 'PBE', 'labels': ['Th', 'H'], 'pot_type': 'paw'}

{'Th': 1.0, 'H': 3.0}

GGA

mp-861653

['mp-861653', 'mp-1002788', 'mp-1004363', 'mp-1049481', 'mp-1049496', 'mp-1417433', 'mp-1766008', 'mp-1790587', 'mp-1010066', 'mp-1611510', 'mp-1049488']

0.001335

{'Th': 1.0, 'H': 3.0}

40.913135

[]

NM

false

139

0

[0, 0, 0, 0]

0.000033

0.001335

0

0.001335

MP

data/source/MP/cleaned/cifs/MP-mp-861653.cif

true

null

data/final/MP/graphs/H3.63Th1-MP-mp-861653-synth_doped.json

0

true

4/mmm

0

7

0

1

0

1

false

Gd0.064La0.936Sn3

2

0.032

1

true

Gd0.064La0.936Sn3

La1Sn3

3.76

Other

true

Gd1.6La23.4Sn75

Gd-La-Sn

3

Supercon

La0.936Gd0.064Sn3

MP-mp-633

La1Sn3

La-Sn

La25Sn75

P m -3 m

cubic

4.820061

data/final/MP/cifs/Gd0.064La0.936Sn3-MP-mp-633-synth_doped.cif

data/source/MP/raw/cifs/mp-633.cif

mp-633

0

null

2011-05-13 04:30:54

7.340537

10.17188/1279358

@misc{osti_1279358, author = "Persson, Kristin", title = "Materials Data on LaSn3 (SG:221) by Materials Project", abstractNote = "Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations", doi = "10.17188/1279358", place = "United States", year = "2016", month = "4", note = "An optional note" }

{'GGA': {'task_id': 'mp-1688008'}}

0

8.68748

520

-19.264824

-4.816206

{'tags': ['Lanthanum stannide (1/3)', 'Lanthanum tin (1/3)']}

-19.264824

-4.816206

-0.575025

['xas', 'bandstructure']

true

[641991, 104721, 641986, 261870, 104720, 151359, 642000, 641998, 191074]

true

2021-05-12 10:57:30.779000

NM

4

12

mp-633

null

LaSn3

{'functional': 'PBE', 'labels': ['La', 'Sn_d'], 'pot_type': 'paw'}

{'La': 1.0, 'Sn': 3.0}

GGA

mp-633

['mp-991111', 'mp-993073', 'mp-633', 'mp-1066557', 'mp-1066573', 'mp-1066594', 'mp-1442023', 'mp-1688008', 'mp-1787436', 'mp-994393', 'mp-1590336', 'mp-1066601']

0.005556

{'La': 1.0, 'Sn': 3.0}

111.98442

[]

NM

false

221

0

[0, 0, 0, 0]

0.00005

0.005556

0

0.005556

MP

data/source/MP/cleaned/cifs/MP-mp-633.cif

true

null

data/final/MP/graphs/Gd0.064La0.936Sn3-MP-mp-633-synth_doped.json

0

true

m-3m

6

0

1

0

1

false

Ce0.95La0.05Ru2

2

0.033333

2

false

Ce1.9La0.1Ru4

Ce2Ru4

7.181

Heavy_fermion

true

Ce31.667La1.667Ru66.667

Ce-La-Ru

3

Supercon

La0.05Ce0.95Ru2

MP-mp-607

Ce2Ru4

Ce-Ru

Ce33.333Ru66.667

F d -3 m

cubic

5.359031

data/final/MP/cifs/Ce0.95La0.05Ru2-MP-mp-607-synth_doped.cif

data/source/MP/raw/cifs/mp-607.cif

mp-607

0

null

2011-05-13 22:34:26

10.44447

10.17188/1277529

@misc{osti_1277529, author = "Persson, Kristin", title = "Materials Data on CeRu2 (SG:227) by Materials Project", abstractNote = "Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations", doi = "10.17188/1277529", place = "United States", year = "2016", month = "2", note = "An optional note" }

{'GGA': {'task_id': 'mp-1686879'}}

0

8.614192

520

-50.664136

-8.444023

{'tags': ['Cerium ruthenium (1/2)', 'Cerium ruthenium hydride (1/2/4)']}

-50.664136

-8.444023

-0.2834

['xas', 'elasticity', 'bandstructure']

true

[621326, 656077, 621978, 621973, 621980, 621984, 102277, 621972, 621976, 621979, 604113, 621977, 621982, 621983, 102276, 656078]

true

2021-05-12 10:56:27.046000

NM

6

14

mp-607

null

CeRu2

{'functional': 'PBE', 'labels': ['Ce', 'Ru_pv'], 'pot_type': 'paw'}

{'Ce': 1.0, 'Ru': 2.0}

GGA

mp-607

['mp-928203', 'mp-912221', 'mp-928809', 'mp-607', 'mp-1071462', 'mp-1071593', 'mp-1071613', 'mp-1077792', 'mp-1440763', 'mp-1686879', 'mp-1803198', 'mp-1591928', 'mp-1591642', 'mp-1071635']

0.00001

{'Ce': 2.0, 'Ru': 4.0}

108.828779

[]

NM

false

227

0

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

0

0.00001

0

0.00002

MP

data/source/MP/cleaned/cifs/MP-mp-607.cif

true

null

data/final/MP/graphs/Ce0.95La0.05Ru2-MP-mp-607-synth_doped.json

0

true

m-3m

6

0

1

false

Ba0.85K0.15Sb2Ti2O1

2

0.05

1

true

Ba0.85K0.15Sb2Ti2O1

Ba1Sb2Ti2O1

5.86

Oxide

true

Ba14.167K2.5Sb33.333Ti33.333O16.666666666666668

Ba-K-Sb-Ti-O

5

Supercon

Ba0.85K0.15Ti2Sb2O1

MP-mp-1070806

Ba1Ti2Sb2O1

Ba-Sb-Ti-O

Ba16.667Sb33.333Ti33.333O16.666666666666668

P 4/m m m

tetragonal

4.113474

8.312382

data/final/MP/cifs/Ba0.85K0.15Sb2Ti2O1-MP-mp-1070806-synth_doped.cif

data/source/MP/raw/cifs/mp-1070806.cif

mp-1070806

0

null

2018-03-22 04:02:04

5.815449

null

{'GGA': {'task_id': 'mp-1702174'}}

0

5.897515

520

-39.149326

-6.524888

{'tags': []}

-39.149326

-6.524888

-1.550735

['bandstructure']

true

[430061, 237789, 430060]

true

2021-05-12 10:58:14.654000

NM

6

16

mp-1070806

oxide

BaTi2Sb2O

{'functional': 'PBE', 'labels': ['Ba_sv', 'Ti_pv', 'Sb', 'O'], 'pot_type': 'paw'}

{'Ba': 1.0, 'Ti': 2.0, 'Sb': 2.0, 'O': 1.0}

GGA

mp-1070806

['mp-1071055', 'mp-1071068', 'mp-1071083', 'mp-1071088', 'mp-1070806', 'mp-1071124', 'mp-1070846', 'mp-1070900', 'mp-1071137', 'mp-1423542', 'mp-1702174', 'mp-1785425', 'mp-1588663', 'mp-1070899', 'mp-1071129', 'mp-1071119']

0.001055

{'Ba': 1.0, 'Ti': 2.0, 'Sb': 2.0, 'O': 1.0}

140.651059

[]

NM

false

123

0

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

0.000008

0.001055

0

0.001055

MP

data/source/MP/cleaned/cifs/MP-mp-1070806.cif

true

null

data/final/MP/graphs/Ba0.85K0.15Sb2Ti2O1-MP-mp-1070806-synth_doped.json

0

true

4/mmm

0

7

0

1

0

1

false

B1.88C0.12Mg1

3

0.08

1

true

B1.88C0.12Mg1

B2Mg1

32.9

Other

true

B62.667C4Mg33.333

B-C-Mg

3

Supercon

Mg1B1.88C0.12

MP-mp-763

Mg1B2

B-Mg

B66.667Mg33.333

P 6/m m m

hexagonal

3.07368

3.53435

data/final/MP/cifs/B1.88C0.12Mg1-MP-mp-763-synth_doped.cif

data/source/MP/raw/cifs/mp-763.cif

mp-763

0

null

2011-05-12 17:25:30

2.637301

null

{'GGA': {'task_id': 'mp-1671065'}}

0

5.985521

520

-15.350083

-5.116694

{'tags': ['Mgnesium boride (1/2)', 'Magnesium boride (1/2)', 'Magnesium boride (1/1)', 'High pressure experimental phase', 'Magensium diboride']}

-15.350083

-5.116694

-0.13034

['bandstructure', 'elasticity']

true

[193379, 186389, 94257, 237010, 181869, 96704, 96705, 248441, 96906, 150598, 92831, 155349, 181870, 94256, 182537, 236951, 108064, 93925, 186763, 26675, 248442, 96703, 155347, 153657, 191393, 96706, 92832, 94255, 155348]

true

2021-05-12 10:56:29.056000

NM

3

39

mp-763

null

MgB2

{'functional': 'PBE', 'labels': ['Mg_pv', 'B'], 'pot_type': 'paw'}

{'Mg': 1.0, 'B': 2.0}

GGA

mp-763

['mp-905361', 'mp-919554', 'mp-918565', 'mp-763', 'mp-1061708', 'mp-1061762', 'mp-1061948', 'mp-1061909', 'mp-1061934', 'mp-1062061', 'mp-1061740', 'mp-1062105', 'mp-1062081', 'mp-1062570', 'mp-1062589', 'mp-1062612', 'mp-1062861', 'mp-1062883', 'mp-1062892', 'mp-1062941', 'mp-1062925', 'mp-1062999', 'mp-1063048', 'mp-1063024', 'mp-1062914', 'mp-1063249', 'mp-1063291', 'mp-1063269', 'mp-1440873', 'mp-1671065', 'mp-1791068', 'mp-1062931', 'mp-1063035', 'mp-1061942', 'mp-1062096', 'mp-1062604', 'mp-1061753', 'mp-1062912', 'mp-1063282']

0.000248

{'Mg': 1.0, 'B': 2.0}

28.917284

[]

NM

false

191

0

[0, 0, 0]

0.000009

0.000248

0

0.000248

MP

data/source/MP/cleaned/cifs/MP-mp-763.cif

true

null

data/final/MP/graphs/B1.88C0.12Mg1-MP-mp-763-synth_doped.json

0

true

6/mmm

0

7

0

1

0

1

false

B4Nd1Ru4

1

0

4

false

B16Nd4Ru16

0

Other

true

B44.444Nd11.111Ru44.444

B-Nd-Ru

3

Supercon

Nd1Ru4B4

MP-mp-1198170

Nd4B16Ru16

B-Nd-Ru

B44.444Nd11.111Ru44.444

I 41/a c d

tetragonal

7.5667

9.266274

data/final/MP/cifs/B4Nd1Ru4-MP-mp-1198170.cif

data/source/MP/raw/cifs/mp-1198170.cif

mp-1198170

0

null

2019-01-12 03:00:19.181000

9.074237

null

{'GGA': {'task_id': 'mp-1751362'}}

0

6.90611

520

-290.583836

-8.071773

{'tags': ['Neodymium ruthenium boride (1/4/4)']}

-290.583836

-8.071773

-0.45141

['bandstructure']

true

[614967, 421310]

true

2021-05-12 10:58:37.524000

NM

36

6

mp-1198170

null

Nd(BRu)4

{'functional': 'PBE', 'labels': ['Nd_3', 'B', 'Ru_pv'], 'pot_type': 'paw'}

{'Nd': 1.0, 'B': 4.0, 'Ru': 4.0}

GGA

mp-1198170

['mp-1198170', 'mp-1198952', 'mp-1444137', 'mp-1751362', 'mp-1820483', 'mp-1622934']

0.001266

{'Nd': 4.0, 'B': 16.0, 'Ru': 16.0}

433.160655

[]

NM

false

142

0

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

0.000012

0.001266

0

0.005062

MP

data/source/MP/cleaned/cifs/MP-mp-1198170.cif

false

null

data/final/MP/graphs/B4Nd1Ru4-MP-mp-1198170.json

0

true

4/mmm

0

7

0

1

0

1

false

Li1.1Ti1.9O4

2

0.028571

2

false

Li2.2Ti3.8O8

Li2Ti4O8

10.05

Oxide

true

Li15.714Ti27.143O57.142857142857146

Li-Ti-O

3

Supercon

Li1.1Ti1.9O4

MP-mp-5670

Li2Ti4O8

Li-Ti-O

Li14.286Ti28.571O57.142857142857146

F d -3 m

cubic

5.986032

data/final/MP/cifs/Li1.1Ti1.9O4-MP-mp-5670-synth_doped.cif

data/source/MP/raw/cifs/mp-5670.cif

mp-5670

0

null

2011-05-14 11:10:22

3.649565

10.17188/1273637

@misc{osti_1273637, author = "Persson, Kristin", title = "Materials Data on LiTi2O4 (SG:227) by Materials Project", abstractNote = "Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations", doi = "10.17188/1273637", place = "United States", year = "2016", month = "2", note = "An optional note" }

{'GGA': {'task_id': 'mp-1699404'}}

0

5.031168

520

-114.934447

-8.209603

{'tags': ['Lithium titanium oxide (1/2/4)', 'Lithium titanium(III) titanium(IV) oxide', 'Lithium titanium(III) titanium oxide', 'Lithium titanium titanium(III) oxide', 'Lithium titano(III)titanate', 'Spinel-(Li,Ti)']}

-114.934447

-8.209603

-3.24621

['bandstructure', 'elasticity']

true

[72859, 78482, 154982, 81329, 15789, 48127]

true

2021-05-12 10:56:22.739000

NM

14

7

mp-5670

oxide

LiTi2O4

{'functional': 'PBE', 'labels': ['Li_sv', 'Ti_pv', 'O'], 'pot_type': 'paw'}

{'Li': 1.0, 'Ti': 2.0, 'O': 4.0}

GGA

mp-5670

['mp-923613', 'mp-922835', 'mp-908534', 'mp-5670', 'mp-1418091', 'mp-1699404', 'mp-1787951']

0.052108

{'Li': 2.0, 'Ti': 4.0, 'O': 8.0}

151.670864

[]

NM

false

227

0

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

0.000687

0.052108

0

0.104216

MP

data/source/MP/cleaned/cifs/MP-mp-5670.cif

true

null

data/final/MP/graphs/Li1.1Ti1.9O4-MP-mp-5670-synth_doped.json

0

true

m-3m

6

0

1

false

C1Pb1Ti2

1

0

2

false

C2Pb2Ti4

0

Other

true

C25Pb25Ti50

C-Pb-Ti

3

Supercon

C1Pb1Ti2

MP-mp-20661

Ti4Pb2C2

C-Pb-Ti

C25Pb25Ti50

P 63/m m c

hexagonal

3.226602

3.226603

14.060364

data/final/MP/cifs/C1Pb1Ti2-MP-mp-20661.cif

data/source/MP/raw/cifs/mp-20661.cif

mp-20661

0

null

2014-12-22 15:50:36

8.250785

10.17188/1195790

@misc{osti_1195790, author = "Persson, Kristin", title = "Materials Data on Ti2PbC (SG:194) by Materials Project", abstractNote = "Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations", doi = "10.17188/1195790", place = "United States", year = "2016", month = "2", note = "An optional note" }

{'GGA': {'task_id': 'mp-1701863'}}

0

8.066973

520

-62.009611

-7.751201

{'tags': ['Titanium lead carbide (2/1/1)']}

-62.009611

-7.751201

-0.568598

['xas', 'elasticity', 'bandstructure']

true

[42926]

true

2021-05-12 10:56:14.760000

NM

8

mp-20661

null

Ti2PbC

{'functional': 'PBE', 'labels': ['Ti_pv', 'Pb_d', 'C'], 'pot_type': 'paw'}

{'Ti': 2.0, 'Pb': 1.0, 'C': 1.0}

GGA

mp-20661

['mp-909903', 'mp-925463', 'mp-20661', 'mp-1422083', 'mp-1701863', 'mp-1790408', 'mp-925873', 'mp-1587924']

0.002707

{'Ti': 4.0, 'Pb': 2.0, 'C': 2.0}

126.77047

[]

NM

false

194

0

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

0.000043

0.002707

0

0.005415

MP

data/source/MP/cleaned/cifs/MP-mp-20661.cif

false

null

data/final/MP/graphs/C1Pb1Ti2-MP-mp-20661.json

0

true

6/mmm

0

7

0

1

0

1

false

Pb0.986Te1Tl0.014

2

0.014

1

true

Pb0.986Te1Tl0.014

Pb1Te1

1.38

Other

true

Pb49.3Te50Tl0.7

Pb-Te-Tl

3

Supercon

Pb0.986Tl0.014Te1

MP-mp-19717

Te1Pb1

Pb-Te

Pb50Te50

F m -3 m

cubic

4.642633

data/final/MP/cifs/Pb0.986Te1Tl0.014-MP-mp-19717-synth_doped.cif

data/source/MP/raw/cifs/mp-19717.cif

mp-19717

1.0582

null

2013-09-21 09:56:54

7.856997

10.17188/1194927

@misc{osti_1194927, author = "Persson, Kristin", title = "Materials Data on TePb (SG:225) by Materials Project", abstractNote = "Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations", doi = "10.17188/1194927", place = "United States", year = "2014", month = "11", note = "An optional note" }

{'GGA': {'task_id': 'mp-1686920'}}

0

4.973521

520

-7.667439

-3.83372

{'tags': ['Altaite', 'Lead telluride (1/1)', 'High pressure experimental phase', 'Lead telluride']}

-7.667439

-3.83372

-0.616746

['eos', 'xas', 'bandstructure', 'diel', 'phonons', 'elasticity']

true

[194220, 648583, 648588, 648607, 63099, 648584, 648590, 604178, 648595, 96500, 648608, 648596, 648597, 182660, 648599, 648593, 648603, 96504, 648591, 648586, 96506, 600843, 600522, 648614, 182662, 648606, 186788, 96505, 153711, 648581, 648605, 648587, 248494, 648585, 190437, 648600, 648617, 602956, 38295, 648589, 648615, 63098, 648592, 290707, 648612, 648594, 182661, 648616, 248495, 648613]

true

2021-05-12 10:56:14.760000

NM

2

34

mp-19717

null

TePb

{'functional': 'PBE', 'labels': ['Te', 'Pb_d'], 'pot_type': 'paw'}

{'Te': 1.0, 'Pb': 1.0}

GGA

mp-19717

['mp-658057', 'mp-655294', 'mp-656827', 'mp-19717', 'mp-1056883', 'mp-1056867', 'mp-1056875', 'mp-1059285', 'mp-1059296', 'mp-1059300', 'mp-1059866', 'mp-1059872', 'mp-1059851', 'mp-1060231', 'mp-1060244', 'mp-1060254', 'mp-1061267', 'mp-1061381', 'mp-1061396', 'mp-1061412', 'mp-1061239', 'mp-1061250', 'mp-1142129', 'mp-1440755', 'mp-1686920', 'mp-1801248', 'mp-1594316', 'mp-1595339', 'mp-1059310', 'mp-1060260', 'mp-1061273', 'mp-1061416', 'mp-1056891', 'mp-1059878']

0.001484

{'Te': 1.0, 'Pb': 1.0}

70.758392

[]

NM

false

225

0

[0, 0]

0.000021

0.001484

0

0.001484

MP

data/source/MP/cleaned/cifs/MP-mp-19717.cif

true

null

data/final/MP/graphs/Pb0.986Te1Tl0.014-MP-mp-19717-synth_doped.json

0

true

m-3m

6

0

1

false

Ir0.8Rh0.2

3

0.1

4

false

Ir3.2Rh0.8

Ir3Rh1

0.03

Other

true

Ir80Rh20

Ir-Rh

2

Supercon

Ir0.8Rh0.2

MP-mp-1184771

Ir3Rh1

Ir-Rh

Ir75Rh25

P m -3 m

cubic

3.869173

data/final/MP/cifs/Ir0.8Rh0.2-MP-mp-1184771-synth_doped.cif

data/source/MP/raw/cifs/mp-1184771.cif

mp-1184771

0

null

2019-01-11 13:02:54.339000

19.481403

null

{'GGA': {'task_id': 'mp-1733856'}}

0.009459

9.119651

520

-33.925887

-8.481472

{'tags': []}

-33.925887

-8.481472

-0.011572

['bandstructure']

true

[]

true

2021-05-12 10:58:27.755000

NM

4

5

mp-1184771

null

Ir3Rh

{'functional': 'PBE', 'labels': ['Ir', 'Rh_pv'], 'pot_type': 'paw'}

{'Ir': 3.0, 'Rh': 1.0}

GGA

mp-1184771

['mp-1184771', 'mp-1415898', 'mp-1733856', 'mp-1795000', 'mp-1618109']

0.000701

{'Ir': 3.0, 'Rh': 1.0}

57.923453

[]

NM

false

221

0

[0, 0, 0, 0]

0.000012

0.000701

0

0.000701

MP

data/source/MP/cleaned/cifs/MP-mp-1184771.cif

true

null

data/final/MP/graphs/Ir0.8Rh0.2-MP-mp-1184771-synth_doped.json

0

true

m-3m

6

0

1

0

1

false

Ge3Pt1Sr1

1

0

1

true

Ge3Pt1Sr1

1

Other

true

Ge60Pt20Sr20

Ge-Pt-Sr

3

Supercon

Sr1Pt1Ge3

MP-mp-1068239

Sr1Ge3Pt1

Ge-Pt-Sr

Ge60Pt20Sr20

I 4 m m

tetragonal

4.52679

6.089297

data/final/MP/cifs/Ge3Pt1Sr1-MP-mp-1068239.cif

data/source/MP/raw/cifs/mp-1068239.cif

mp-1068239

0

null

2018-03-21 22:42:23

7.831418

null

{'GGA': {'task_id': 'mp-1704974'}}

0

4.36569

520

-24.736331

-4.947266

{'tags': ['Strontium platinum germanide (1/1/3)']}

-24.736331

-4.947266

-0.621369

['bandstructure']

true

[168863]

true

2021-05-12 10:58:14.654000

NM

5

8

mp-1068239

null

SrGe3Pt

{'functional': 'PBE', 'labels': ['Sr_sv', 'Ge_d', 'Pt'], 'pot_type': 'paw'}

{'Sr': 1.0, 'Ge': 3.0, 'Pt': 1.0}

GGA

mp-1068239

['mp-1068355', 'mp-1068239', 'mp-1068295', 'mp-1428559', 'mp-1704974', 'mp-1924808', 'mp-1587710', 'mp-1068345']

0.000119

{'Sr': 1.0, 'Ge': 3.0, 'Pt': 1.0}

106.150086

[]

NM

false

107

0

[0, 0, 0, 0, 0]

0.000001

0.000119

0

0.000119

MP

data/source/MP/cleaned/cifs/MP-mp-1068239.cif

false

null

data/final/MP/graphs/Ge3Pt1Sr1-MP-mp-1068239.json

0

true

4mm

0

5

0

1

0

1

false

B4Lu0.75Rh4Th0.25

3

0.055556

2

false

B8Lu1.5Rh8Th0.5

B8Lu2Rh8

11.93

Other

true

B44.444Lu8.333Rh44.444Th2.778

B-Lu-Rh-Th

4

Supercon

Lu0.75Th0.25Rh4B4

MP-mp-1188110

Lu2B8Rh8

B-Lu-Rh

B44.444Lu11.111Rh44.444

P 42/n m c

tetragonal

5.325657

7.420215

data/final/MP/cifs/B4Lu0.75Rh4Th0.25-MP-mp-1188110-synth_doped.cif

data/source/MP/raw/cifs/mp-1188110.cif

mp-1188110

0

null

2019-01-11 19:11:41.748000

9.938976

null

{'GGA': {'task_id': 'mp-1669462'}}

0.022432

6.832217

520

-131.704992

-7.316944

{'tags': ['Lutetium rhodium boride (1/4/4)']}

-131.704992

-7.316944

-0.572972

['bandstructure']

true

[601519, 614706]

true

2021-05-12 10:58:31.620000

NM

18

6

mp-1188110

null

Lu(BRh)4

{'functional': 'PBE', 'labels': ['Lu_3', 'B', 'Rh_pv'], 'pot_type': 'paw'}

{'Lu': 1.0, 'B': 4.0, 'Rh': 4.0}

GGA

mp-1188110

['mp-1188110', 'mp-1188735', 'mp-1504954', 'mp-1669462', 'mp-1830476', 'mp-1597780']

0.000827

{'Lu': 2.0, 'B': 8.0, 'Rh': 8.0}

210.456757

[]

NM

false

137

0

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

0.000008

0.000827

0

0.001654

MP

data/source/MP/cleaned/cifs/MP-mp-1188110.cif

true

null

data/final/MP/graphs/B4Lu0.75Rh4Th0.25-MP-mp-1188110-synth_doped.json

0

true

4/mmm

0

7

0

1

0

1

false

N0.97Sc1

2

0.015228

1

true

N0.97Sc1

N1Sc1

0

Other

true

N49.239Sc50.761

N-Sc

2

Supercon

N0.97Sc1

MP-mp-2857

Sc1N1

N-Sc

N50Sc50

F m -3 m

cubic

3.194928

data/final/MP/cifs/N0.97Sc1-MP-mp-2857-synth_doped.cif

data/source/MP/raw/cifs/mp-2857.cif

mp-2857

0.325

null

2011-05-12 17:49:06

4.245782

10.17188/1202670

@misc{osti_1202670, author = "Persson, Kristin", title = "Materials Data on ScN (SG:225) by Materials Project", abstractNote = "Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations", doi = "10.17188/1202670", place = "United States", year = "2016", month = "2", note = "An optional note" }

{'GGA': {'task_id': 'mp-1688369'}}

0

5.464105

520

-18.494454

-9.247227

{'tags': ['Scandium nitride', 'Scandium nitride - B1 (LP)', 'Scandium nitride - B1(NP)', 'Scandium nitride (1/1)']}

-18.494454

-9.247227

-2.093245

['xas', 'elasticity', 'bandstructure']

true

[290470, 236800, 236799, 290709, 644668, 180829, 155049, 644666, 26948, 644667, 157501]

true

2021-05-12 10:56:18.721000

NM

2

25

mp-2857

null

ScN

{'functional': 'PBE', 'labels': ['Sc_sv', 'N'], 'pot_type': 'paw'}

{'Sc': 1.0, 'N': 1.0}

GGA

mp-2857

['mp-905831', 'mp-918802', 'mp-919788', 'mp-2857', 'mp-1057143', 'mp-1057113', 'mp-1057124', 'mp-1057375', 'mp-1057403', 'mp-1057387', 'mp-1057969', 'mp-1057923', 'mp-1057941', 'mp-1058953', 'mp-1058990', 'mp-1058937', 'mp-1440773', 'mp-1688369', 'mp-1793214', 'mp-1595747', 'mp-1587388', 'mp-1058981', 'mp-1057960', 'mp-1057406', 'mp-1057140']

0.0001

{'Sc': 1.0, 'N': 1.0}

23.060466

[]

NM

false

225

0

[0, 0]

0.000004

0.0001

0

0.0001

MP

data/source/MP/cleaned/cifs/MP-mp-2857.cif

true

null

data/final/MP/graphs/N0.97Sc1-MP-mp-2857-synth_doped.json

0

true

m-3m

6

0

1

false

Bi1Er1Pd1

1

0

1

true

Bi1Er1Pd1

1.24

Other

true

Bi33.333Er33.333Pd33.333

Bi-Er-Pd

3

Supercon

Er1Pd1Bi1

MP-mp-1206953

Er1Bi1Pd1

Bi-Er-Pd

Bi33.333Er33.333Pd33.333

F -4 3 m

cubic

4.733632

data/final/MP/cifs/Bi1Er1Pd1-MP-mp-1206953.cif

data/source/MP/raw/cifs/mp-1206953.cif

mp-1206953

0

null

2019-01-12 10:09:37.533000

10.686156

null

{'GGA': {'task_id': 'mp-1765996'}}

0

5.473264

520

-16.410082

-5.470027

{'tags': ['MgAgAs', 'ErPdBi']}

-16.410082

-5.470027

-0.924149

['bandstructure']

true

[]

true

2021-05-12 10:58:39.488000

NM

3

5

mp-1206953

null

ErBiPd

{'functional': 'PBE', 'labels': ['Er_3', 'Bi', 'Pd'], 'pot_type': 'paw'}

{'Er': 1.0, 'Bi': 1.0, 'Pd': 1.0}

GGA

mp-1206953

['mp-1206953', 'mp-1418391', 'mp-1765996', 'mp-1801263', 'mp-1611095']

0.000906

{'Er': 1.0, 'Bi': 1.0, 'Pd': 1.0}

75.001227

[]

NM

false

216

0

[0, 0, 0]

0.000012

0.000906

0

0.000906

MP

data/source/MP/cleaned/cifs/MP-mp-1206953.cif

false

null

data/final/MP/graphs/Bi1Er1Pd1-MP-mp-1206953.json

0

true

-43m

5

0

1

false

Datasets:

shreyaspullehf
/

superconductor-3dsc

3DSC Superconductor Dataset

Dataset Summary

Data Fields

Usage

Citation

License

Models trained or fine-tuned on shreyaspullehf/superconductor-3dsc

shreyaspullehf/supervision-alignn-tc-prediction

shreyaspullehf/supervision-dinov3-tc-prediction