formula_sc string | formula_similarity int64 | totreldiff float64 | formula_frac float64 | correct_formula_frac bool | formula_2 string | orig_formula_cif string | tc float64 | sc_class string | sc_class_unique_sc bool | norm_formula_sc string | chemical_composition_sc string | num_elements_sc int64 | origin_sc string | old_formula_sc string | database_id_2 string | original_formula_2 string | chemical_composition_2 string | norm_formula_2 string | spacegroup_2 string | crystal_system_2 string | lata_2 float64 | latb_2 float64 | latc_2 float64 | cif string | original_cif_2 string | material_id_2 string | band_gap_2 float64 | band_structure_2 string | created_at_2 string | density_2 float64 | doi_2 string | doi_bibtex_2 string | dos_2 string | e_above_hull_2 float64 | efermi_2 float64 | encut_2 float64 | energy_2 float64 | energy_per_atom_2 float64 | exp_2 string | final_energy_2 float64 | final_energy_per_atom_2 float64 | formation_energy_per_atom_2 float64 | has_2 string | has_bandstructure_2 bool | icsd_ids_2 string | is_ordered_2 bool | last_updated_2 string | magnetic_type_2 string | nsites_2 int64 | ntask_ids_2 int64 | original_task_id_2 string | oxide_type_2 string | pretty_formula_2 string | pseudo_potential_2 string | reduced_cell_formula_2 string | run_type_2 string | task_id_2 string | task_ids_2 string | total_magnetization_2 float64 | unit_cell_formula_2 string | cell_volume_2 float64 | warnings_2 string | ordering_2 string | is_magnetic_2 bool | exchange_symmetry_2 int64 | num_unique_magnetic_sites_2 int64 | magmoms_2 string | total_magnetization_normalized_vol_2 float64 | total_magnetization_normalized_formula_units_2 float64 | num_magnetic_sites_2 int64 | true_total_magnetization_2 float64 | origin_2 string | cif_before_synthetic_doping string | synth_doped bool | Reason for exclusion float64 | graph string | crystal_temp_2 int64 | no_crystal_temp_given_2 bool | point_group_2 string | cubic int64 | hexagonal int64 | monoclinic int64 | orthorhombic int64 | tetragonal int64 | triclinic int64 | trigonal int64 | primitive int64 | base-centered int64 | body-centered int64 | face-centered int64 | weight float64 | cif_exists bool |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
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 | 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... | {'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 | 0 | 0 | 0 | 7 | 0 | 0 | 0 | 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... | {'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 | 0 | 0 | 7 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 1 | false |
In1Pd1 | 1 | 0 | 1 | true | In1Pd1 | 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 | 3.309616 | 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 Schr... | {'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 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 1 | false |
Cr2Ti1 | 1 | 0 | 2 | false | Cr4Ti2 | 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 | 4.853745 | 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 Sch... | {'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 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | false |
Rh1Zr3 | 1 | 0 | 4 | false | Rh4Zr12 | 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 | 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 | 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 | 0 | 0 | 0 | 6 | 0 | 0 | 0 | 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 | 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... | {'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 | 0 | 0 | 0 | 7 | 0 | 0 | 0 | 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 | 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 S... | {'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 | 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 | 0 | 0 | 0 | 7 | 0 | 0 | 1 | 0 | 0 | 0 | 1 | false |
Ge12Nd1Pt4 | 1 | 0 | 1 | true | Ge12Nd1Pt4 | 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 | 7.55665 | 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 th... | {'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 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 1 | false |
Co1In5La1 | 1 | 0 | 1 | true | Co1In5La1 | 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 | 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 S... | {'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 | 0 | 0 | 0 | 7 | 0 | 0 | 1 | 0 | 0 | 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 | 5.433971 | 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 Sch... | {'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 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 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 | 5.277929 | 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 Sch... | {'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 | 0 | 0 | 0 | 7 | 0 | 0 | 0 | 0 | 1 | 0 | 1 | false |
N4Th3 | 1 | 0 | 1 | true | N4Th3 | 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 | 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 Sch... | {'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 | 0 | 0 | 0 | 0 | 0 | 6 | 1 | 0 | 0 | 0 | 1 | false |
Bi2Cu1Sr2O6 | 1 | 0 | 2 | false | Bi4Cu2Sr4O12 | 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 t... | {'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 | 0 | 0 | 7 | 0 | 0 | 0 | 0 | 1 | 0 | 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 | 3.07368 | 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 | 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-... | 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 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 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 | 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 | 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 | 0 | 0 | 0 | 7 | 0 | 0 | 0 | 0 | 1 | 0 | 1 | false |
Ce2Co1In8 | 1 | 0 | 1 | true | Ce2Co1In8 | 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 | 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 ... | {'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 | 0 | 0 | 0 | 7 | 0 | 0 | 1 | 0 | 0 | 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 | 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 | 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 | 0 | 0 | 0 | 7 | 0 | 0 | 0 | 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 | 5.334611 | 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 Sch... | {'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 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 1 | false |
C1S1 | 1 | 0 | 2 | false | C2S2 | 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 | 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 | 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 | 0 | 0 | 0 | 7 | 0 | 0 | 1 | 0 | 0 | 0 | 1 | false |
Rh1Se2 | 1 | 0 | 8 | false | Rh8Se16 | 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 | 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 | 0 | 0 | 7 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 1 | false |
Pd1Tl2 | 1 | 0 | 2 | false | Pd2Tl4 | 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 | 5.690532 | 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 Sch... | {'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 | 0 | 0 | 0 | 7 | 0 | 0 | 0 | 0 | 1 | 0 | 1 | false |
C1Rh1 | 1 | 0 | 1 | true | C1Rh1 | 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 | 3.253717 | 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 Schro... | {'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 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 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 | 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 | 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 | 0 | 0 | 0 | 0 | 0 | 6 | 1 | 0 | 0 | 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 | 3.07368 | 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 | 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-... | 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 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 1 | false |
B2Er1Rh3 | 1 | 0 | 1 | true | B2Er1Rh3 | 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 S... | {'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 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 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 | 4.789645 | 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 Schr... | {'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 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 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 | 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 | 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 | 0 | 0 | 0 | 7 | 0 | 0 | 1 | 0 | 0 | 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 | 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 Sch... | {'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 | 0 | 0 | 0 | 0 | 0 | 6 | 1 | 0 | 0 | 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 | 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 | 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 | 0 | 0 | 7 | 0 | 0 | 0 | 0 | 1 | 0 | 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 | 4.789645 | 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 Schr... | {'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 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 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 | 3.186343 | 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 Schro... | {'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', '... | 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 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 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 Schro... | {'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 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 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 | 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 Sch... | {'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 | 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 | 0 | 0 | 0 | 7 | 0 | 0 | 0 | 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 | 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 S... | {'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 | 0 | 0 | 0 | 7 | 0 | 0 | 1 | 0 | 0 | 0 | 1 | false |
Pt0.5W0.5 | 1 | 0 | 2 | false | Pt1W1 | 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 | 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 | 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 | 0 | 0 | 0 | 0 | 0 | 6 | 1 | 0 | 0 | 0 | 1 | false |
Ba2Cu3Ho1O7 | 1 | 0 | 1 | true | Ba2Cu3Ho1O7 | 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... | {'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 | 0 | 0 | 7 | 0 | 0 | 0 | 1 | 0 | 0 | 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 | 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 | 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 | 0 | 0 | 0 | 0 | 0 | 6 | 1 | 0 | 0 | 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 | 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 Sc... | {'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 | 0 | 0 | 0 | 5 | 0 | 0 | 1 | 0 | 0 | 0 | 1 | false |
Gd1Ru2 | 1 | 0 | 2 | false | Gd2Ru4 | 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 | 5.369017 | 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 Sch... | {'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 | 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 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | false |
Hf2Ru3Si4 | 1 | 0 | 4 | false | Hf8Ru12Si16 | 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 ... | {'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 | 0 | 3 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 1 | false |
Ce1Pt3Si1 | 1 | 0 | 1 | true | Ce1Pt3Si1 | 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 | 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 | null | 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 | 0 | 0 | 0 | 5 | 0 | 0 | 1 | 0 | 0 | 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 | 5.433971 | 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 Sch... | {'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 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 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 | 6.987438 | 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... | {'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 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 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 | 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 Schr... | {'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 | 0 | 0 | 0 | 7 | 0 | 0 | 0 | 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 | 4.820061 | 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 Sch... | {'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 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 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 | 5.359031 | 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 Sch... | {'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 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 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 | 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 | 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 | 0 | 0 | 0 | 7 | 0 | 0 | 1 | 0 | 0 | 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 | 3.07368 | 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 | 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-... | 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 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 1 | false |
B4Nd1Ru4 | 1 | 0 | 4 | false | B16Nd4Ru16 | 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 | 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 | 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 | 0 | 0 | 0 | 7 | 0 | 0 | 0 | 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 | 5.986032 | 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 S... | {'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 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | false |
C1Pb1Ti2 | 1 | 0 | 2 | false | C2Pb2Ti4 | 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 Sc... | {'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 | 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 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 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 | 4.642633 | 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 Schr... | {'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, 64861... | 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', 'm... | 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 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 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 | 3.869173 | 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 | 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 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 1 | false |
Ge3Pt1Sr1 | 1 | 0 | 1 | true | Ge3Pt1Sr1 | 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 | 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 | 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 | 0 | 0 | 0 | 5 | 0 | 0 | 0 | 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 | 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 | 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 | 0 | 0 | 0 | 7 | 0 | 0 | 1 | 0 | 0 | 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 | 3.194928 | 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 Schro... | {'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... | 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 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | false |
Bi1Er1Pd1 | 1 | 0 | 1 | true | Bi1Er1Pd1 | 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 | 4.733632 | 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 | 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 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | false |
Ge0.5Rh0.5 | 1 | 0 | 8 | false | Ge4Rh4 | Ge4Rh4 | 0.24 | Other | true | Ge50Rh50 | Ge-Rh | 2 | Supercon | Ge0.5Rh0.5 | MP-mp-22239 | Ge4Rh4 | Ge-Rh | Ge50Rh50 | P n m a | orthorhombic | 3.282371 | 5.749233 | 6.567262 | data/final/MP/cifs/Ge0.5Rh0.5-MP-mp-22239.cif | data/source/MP/raw/cifs/mp-22239.cif | mp-22239 | 0 | null | 2014-02-22 13:55:04 | 9.408424 | 10.17188/1197455 | @misc{osti_1197455,
author = "Persson, Kristin",
title = "Materials Data on GeRh (SG:62) 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 Schro... | {'GGA': {'task_id': 'mp-1698150'}} | 0 | 5.552776 | 520 | -52.310376 | -6.538797 | {'tags': ['Rhodium(VI) germanide', 'Germanium rhodium (1/1)']} | -52.310376 | -6.538797 | -0.545129 | ['xas', 'bandstructure'] | true | [44861, 637675] | true | 2021-05-12 10:56:59.077000 | NM | 8 | 8 | mp-22239 | null | GeRh | {'functional': 'PBE', 'labels': ['Ge_d', 'Rh_pv'], 'pot_type': 'paw'} | {'Ge': 1.0, 'Rh': 1.0} | GGA | mp-22239 | ['mp-921160', 'mp-942968', 'mp-942589', 'mp-22239', 'mp-1421767', 'mp-1698150', 'mp-1881991', 'mp-1595988'] | 0.000485 | {'Ge': 4.0, 'Rh': 4.0} | 123.931561 | [] | NM | false | 62 | 0 | [0, 0, 0, 0, 0, 0, 0, 0] | 0.000016 | 0.000485 | 0 | 0.00194 | MP | data/source/MP/cleaned/cifs/MP-mp-22239.cif | false | null | data/final/MP/graphs/Ge0.5Rh0.5-MP-mp-22239.json | 0 | true | mmm | 0 | 0 | 0 | 7 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 1 | false |
Be13Th0.009U0.991 | 2 | 0.001286 | 2 | false | Be26Th0.018U1.982 | Be26U2 | 0.66 | Heavy_fermion | true | Be92.857Th0.064U7.079 | Be-Th-U | 3 | Supercon | U0.9911Th0.0089Be13 | MP-mp-1163 | U2Be26 | Be-U | Be92.857U7.143 | F m -3 c | cubic | 7.174676 | 7.174676 | 7.174676 | data/final/MP/cifs/Be13Th0.009U0.991-MP-mp-1163-synth_doped.cif | data/source/MP/raw/cifs/mp-1163.cif | mp-1163 | 0 | null | 2011-05-15 13:39:09 | 4.516943 | 10.17188/1188115 | @misc{osti_1188115,
author = "Persson, Kristin",
title = "Materials Data on UBe13 (SG:226) 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 Sch... | {'GGA': {'task_id': 'mp-1676276'}} | 0 | 5.60901 | 520 | -121.44122 | -4.337186 | {'tags': ['Uranium beryllium (1/13)', 'Beryllium uranium (13/1)']} | -121.44122 | -4.337186 | -0.058345 | ['xas', 'bandstructure'] | true | [616470, 58748, 616481, 58747, 58749, 659562, 107528, 600563, 58750, 616488, 58751] | true | 2021-05-12 10:56:51.169000 | NM | 28 | 8 | mp-1163 | null | UBe13 | {'functional': 'PBE', 'labels': ['U', 'Be_sv'], 'pot_type': 'paw'} | {'U': 1.0, 'Be': 13.0} | GGA | mp-1163 | ['mp-1163', 'mp-906858', 'mp-920459', 'mp-921486', 'mp-1381018', 'mp-1676276', 'mp-1775695', 'mp-1603627'] | 0.046057 | {'U': 2.0, 'Be': 26.0} | 261.151106 | [] | NM | false | 226 | 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] | 0.000353 | 0.046057 | 0 | 0.092115 | MP | data/source/MP/cleaned/cifs/MP-mp-1163.cif | true | null | data/final/MP/graphs/Be13Th0.009U0.991-MP-mp-1163-synth_doped.json | 0 | true | m-3m | 6 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | false |
Re0.7W0.3 | 3 | 0.1 | 8 | false | Re5.6W2.4 | Re6W2 | 4.9 | Other | true | Re70W30 | Re-W | 2 | Supercon | Re0.7W0.3 | MP-mp-974408 | Re6W2 | Re-W | Re75W25 | P 63/m m c | hexagonal | 4.551902 | 5.592164 | 5.592164 | data/final/MP/cifs/Re0.7W0.3-MP-mp-974408-synth_doped.cif | data/source/MP/raw/cifs/mp-974408.cif | mp-974408 | 0 | null | 2015-09-16 23:30:04 | 20.001815 | 10.17188/1314483 | @misc{osti_1314483,
author = "Persson, Kristin",
title = "Materials Data on Re3W (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 Schr... | {'GGA': {'task_id': 'mp-1753563'}} | 0.130423 | 7.034272 | 520 | -99.540031 | -12.442504 | {'tags': []} | -99.540031 | -12.442504 | 0.130423 | ['xas', 'bandstructure'] | true | [] | true | 2021-05-12 10:57:55.580000 | NM | 8 | 8 | mp-974408 | null | Re3W | {'functional': 'PBE', 'labels': ['Re_pv', 'W_pv'], 'pot_type': 'paw'} | {'Re': 3.0, 'W': 1.0} | GGA | mp-974408 | ['mp-974449', 'mp-974408', 'mp-974489', 'mp-1404689', 'mp-1753563', 'mp-1789838', 'mp-974542', 'mp-1618978'] | 0.000113 | {'Re': 6.0, 'W': 2.0} | 123.27736 | [] | NM | false | 194 | 0 | [0, 0, 0, 0, 0, 0, 0, 0] | 0.000002 | 0.000113 | 0 | 0.000226 | MP | data/source/MP/cleaned/cifs/MP-mp-974408.cif | true | null | data/final/MP/graphs/Re0.7W0.3-MP-mp-974408-synth_doped.json | 0 | true | 6/mmm | 0 | 7 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 1 | false |
B2Co2La1 | 1 | 0 | 1 | true | B2Co2La1 | B2Co2La1 | 0 | Other | true | B40Co40La20 | B-Co-La | 3 | Supercon | La1Co2B2 | MP-mp-2967 | La1Co2B2 | B-Co-La | B40Co40La20 | I 4/m m m | tetragonal | 3.601524 | 3.601524 | 5.719602 | data/final/MP/cifs/B2Co2La1-MP-mp-2967.cif | data/source/MP/raw/cifs/mp-2967.cif | mp-2967 | 0 | null | 2011-05-12 22:17:57 | 6.95906 | 10.17188/1204151 | @misc{osti_1204151,
author = "Persson, Kristin",
title = "Materials Data on La(CoB)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 ... | {'GGA': {'task_id': 'mp-1672975'}} | 0 | 7.488787 | 520 | -34.906073 | -6.981215 | {'tags': ['Lanthanum cobalt boride (1/2/2)', 'Cobalt lanthanum boride (2/1/2)']} | -34.906073 | -6.981215 | -0.478929 | ['xas', 'elasticity', 'bandstructure'] | true | [55297, 181184, 182572, 181185, 423045, 41787, 613135, 182573] | true | 2021-05-12 10:56:18.721000 | NM | 5 | 8 | mp-2967 | null | La(CoB)2 | {'functional': 'PBE', 'labels': ['La', 'Co', 'B'], 'pot_type': 'paw'} | {'La': 1.0, 'Co': 2.0, 'B': 2.0} | GGA | mp-2967 | ['mp-1007012', 'mp-1000544', 'mp-2967', 'mp-1442119', 'mp-1672975', 'mp-1782552', 'mp-1011750', 'mp-1589504'] | 0.003647 | {'La': 1.0, 'Co': 2.0, 'B': 2.0} | 66.429072 | [] | NM | false | 139 | 0 | [0.0, -0.0, -0.0, 0.0, 0.0] | 0.000055 | 0.003647 | 0 | 0.003647 | MP | data/source/MP/cleaned/cifs/MP-mp-2967.cif | false | null | data/final/MP/graphs/B2Co2La1-MP-mp-2967.json | 0 | true | 4/mmm | 0 | 0 | 0 | 0 | 7 | 0 | 0 | 0 | 0 | 1 | 0 | 1 | false |
Ga0.6Si0.4V3 | 2 | 0.05 | 2 | false | Ga1.2Si0.8V6 | Ga1Si1V6 | 9.5 | Other | true | Ga15Si10V75 | Ga-Si-V | 3 | Supercon | V3Ga0.6Si0.4 | MP-mp-1216440 | V6Ga1Si1 | Ga-Si-V | Ga12.5Si12.5V75 | P m -3 | cubic | 4.747019 | 4.747019 | 4.747019 | data/final/MP/cifs/Ga0.6Si0.4V3-MP-mp-1216440-synth_doped.cif | data/source/MP/raw/cifs/mp-1216440.cif | mp-1216440 | 0 | null | 2019-01-12 17:56:57.356000 | 6.263023 | null | null | {'GGA': {'task_id': 'mp-1752355'}} | 0.001212 | 6.464448 | 520 | -65.495396 | -8.186924 | {'tags': []} | -65.495396 | -8.186924 | -0.308444 | ['bandstructure'] | true | [] | true | 2021-05-12 10:58:39.488000 | FM | 8 | 5 | mp-1216440 | null | V6GaSi | {'functional': 'PBE', 'labels': ['V_pv', 'Ga_d', 'Si'], 'pot_type': 'paw'} | {'V': 6.0, 'Ga': 1.0, 'Si': 1.0} | GGA | mp-1216440 | ['mp-1216440', 'mp-1444194', 'mp-1752355', 'mp-1875781', 'mp-1620045'] | 2.026844 | {'V': 6.0, 'Ga': 1.0, 'Si': 1.0} | 106.970225 | [] | FM | true | 47 | 1 | [0.2, 0.3, 0.3, 0.2, 0.3, 0.3, 0.0, 0.0] | 0.018948 | 2.026844 | 6 | 2.026844 | MP | data/source/MP/cleaned/cifs/MP-mp-1216440.cif | true | null | data/final/MP/graphs/Ga0.6Si0.4V3-MP-mp-1216440-synth_doped.json | 0 | true | m-3 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 1 | false |
B4Ru4Yb1 | 1 | 0 | 4 | false | B16Ru16Yb4 | B16Ru16Yb4 | 0 | Heavy_fermion | true | B44.444Ru44.444Yb11.111 | B-Ru-Yb | 3 | Supercon | Yb1Ru4B4 | MP-mp-1200533 | Yb4B16Ru16 | B-Ru-Yb | B44.444Ru44.444Yb11.111 | I 41/a c d | tetragonal | 7.410006 | 7.410006 | 9.234024 | data/final/MP/cifs/B4Ru4Yb1-MP-mp-1200533.cif | data/source/MP/raw/cifs/mp-1200533.cif | mp-1200533 | 0 | null | 2019-01-12 04:55:21.446000 | 9.872915 | null | null | {'GGA': {'task_id': 'mp-1735025'}} | 0 | 6.553183 | 520 | -276.663518 | -7.685098 | {'tags': ['Ytterbium ruthenium boride (1/4/4)']} | -276.663518 | -7.685098 | -0.423461 | ['bandstructure'] | true | [615409] | true | 2021-05-12 10:58:37.524000 | NM | 36 | 5 | mp-1200533 | null | Yb(BRu)4 | {'functional': 'PBE', 'labels': ['Yb_2', 'B', 'Ru_pv'], 'pot_type': 'paw'} | {'Yb': 1.0, 'B': 4.0, 'Ru': 4.0} | GGA | mp-1200533 | ['mp-1200533', 'mp-1404069', 'mp-1735025', 'mp-1815213', 'mp-1622918'] | 0.000256 | {'Yb': 4.0, 'B': 16.0, 'Ru': 16.0} | 417.49403 | [] | 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] | 0.000002 | 0.000256 | 0 | 0.001023 | MP | data/source/MP/cleaned/cifs/MP-mp-1200533.cif | false | null | data/final/MP/graphs/B4Ru4Yb1-MP-mp-1200533.json | 0 | true | 4/mmm | 0 | 0 | 0 | 0 | 7 | 0 | 0 | 0 | 0 | 1 | 0 | 1 | false |
S1Ti1 | 1 | 0 | 1 | true | S1Ti1 | S1Ti1 | 0 | Other | true | S50Ti50 | S-Ti | 2 | Supercon | S1Ti1 | MP-mp-1018028 | Ti1S1 | S-Ti | S50Ti50 | P -6 m 2 | hexagonal | 3.219077 | 3.273882 | 3.273881 | data/final/MP/cifs/S1Ti1-MP-mp-1018028.cif | data/source/MP/raw/cifs/mp-1018028.cif | mp-1018028 | 0 | null | 2017-04-06 22:57:05 | 4.442034 | 10.17188/1350110 | @article{osti_1350110,
author = "Persson, Kristin",
title = "Materials Data on TiS (SG:187) 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 Sc... | {'GGA': {'task_id': 'mp-1671827'}} | 0 | 8.309589 | 520 | -14.968608 | -7.484304 | {'tags': ['Titanium(II) sulfide']} | -14.968608 | -7.484304 | -1.719833 | ['bandstructure', 'elasticity'] | true | [52193] | true | 2021-05-12 10:56:08.727000 | NM | 2 | 13 | mp-1018028 | null | TiS | {'functional': 'PBE', 'labels': ['Ti_pv', 'S'], 'pot_type': 'paw'} | {'Ti': 1.0, 'S': 1.0} | GGA | mp-1018028 | ['mp-1018185', 'mp-1018322', 'mp-1018445', 'mp-1018028', 'mp-1058248', 'mp-1058222', 'mp-1058274', 'mp-1115474', 'mp-1439018', 'mp-1671827', 'mp-1781459', 'mp-1589995', 'mp-1058264'] | 0.000395 | {'Ti': 1.0, 'S': 1.0} | 29.880502 | [] | NM | false | 187 | 0 | [0, 0] | 0.000013 | 0.000395 | 0 | 0.000395 | MP | data/source/MP/cleaned/cifs/MP-mp-1018028.cif | false | null | data/final/MP/graphs/S1Ti1-MP-mp-1018028.json | 0 | true | -62m | 0 | 6 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 1 | false |
Ca0.113Cu1La1.887O4 | 2 | 0.032286 | 1 | true | Ca0.113Cu1La1.887O4 | Cu1La2O4 | 20.1 | Cuprate | true | Ca1.614Cu14.286La26.957O57.142857142857146 | Ca-Cu-La-O | 4 | Supercon | La1.887Ca0.1125Cu1O4 | MP-mp-1077929 | La2Cu1O4 | Cu-La-O | Cu14.286La28.571O57.142857142857146 | I 4/m m m | tetragonal | 4.008632 | 4.008632 | 6.924232 | data/final/MP/cifs/Ca0.113Cu1La1.887O4-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 | 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/Ca0.113Cu1La1.887O4-MP-mp-1077929-synth_doped.json | 0 | true | 4/mmm | 0 | 0 | 0 | 0 | 7 | 0 | 0 | 0 | 0 | 1 | 0 | 1 | false |
B2C1Cu0.1Ni1.9Y1 | 2 | 0.033333 | 1 | true | B2C1Cu0.1Ni1.9Y1 | B2C1Ni2Y1 | 13.75 | Other | true | B33.333C16.667Cu1.667Ni31.667Y16.667 | B-C-Cu-Ni-Y | 5 | Supercon | Y1Ni1.9Cu0.1B2C1 | MP-mp-6576 | Y1Ni2B2C1 | B-C-Ni-Y | B33.333C16.667Ni33.333Y16.667 | I 4/m m m | tetragonal | 3.54879 | 3.54879 | 5.761441 | data/final/MP/cifs/B2C1Cu0.1Ni1.9Y1-MP-mp-6576-synth_doped.cif | data/source/MP/raw/cifs/mp-6576.cif | mp-6576 | 0 | null | 2011-05-13 05:21:43 | 6.099731 | 10.17188/1281366 | @misc{osti_1281366,
author = "Persson, Kristin",
title = "Materials Data on YNi2B2C (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 S... | {'GGA': {'task_id': 'mp-1688230'}} | 0 | 6.81083 | 520 | -43.677878 | -7.279646 | {'tags': []} | -43.677878 | -7.279646 | -0.510928 | ['xas', 'bandstructure'] | true | [75816, 89142, 83231, 79574, 41549] | true | 2021-05-12 10:57:32.679000 | NM | 6 | 8 | mp-6576 | null | YNi2B2C | {'functional': 'PBE', 'labels': ['Y_sv', 'Ni_pv', 'B', 'C'], 'pot_type': 'paw'} | {'Y': 1.0, 'Ni': 2.0, 'B': 2.0, 'C': 1.0} | GGA | mp-6576 | ['mp-6576', 'mp-1007054', 'mp-1000583', 'mp-1439516', 'mp-1688230', 'mp-1794280', 'mp-1011792', 'mp-1597064'] | 0.00066 | {'Y': 1.0, 'Ni': 2.0, 'B': 2.0, 'C': 1.0} | 65.315244 | [] | NM | false | 139 | 0 | [0, 0, 0, 0, 0, 0] | 0.00001 | 0.00066 | 0 | 0.00066 | MP | data/source/MP/cleaned/cifs/MP-mp-6576.cif | true | null | data/final/MP/graphs/B2C1Cu0.1Ni1.9Y1-MP-mp-6576-synth_doped.json | 0 | true | 4/mmm | 0 | 0 | 0 | 0 | 7 | 0 | 0 | 0 | 0 | 1 | 0 | 1 | false |
B2Mg0.99Ti0.01 | 2 | 0.006667 | 1 | true | B2Mg0.99Ti0.01 | B2Mg1 | 38.6 | Other | true | B66.667Mg33Ti0.333 | B-Mg-Ti | 3 | Supercon | Mg0.99Ti0.01B2 | MP-mp-763 | Mg1B2 | B-Mg | B66.667Mg33.333 | P 6/m m m | hexagonal | 3.07368 | 3.07368 | 3.53435 | data/final/MP/cifs/B2Mg0.99Ti0.01-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 | 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-... | 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/B2Mg0.99Ti0.01-MP-mp-763-synth_doped.json | 0 | true | 6/mmm | 0 | 7 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 1 | false |
Cu1La2O4.022 | 2 | 0.002685 | 0.994677 | true | Cu0.995La1.989O4 | Cu1La2O4 | 42 | Cuprate | true | Cu14.241La28.482O57.27712902307035 | Cu-La-O | 3 | Supercon | La2Cu1O4.022 | MP-mp-1077929 | La2Cu1O4 | Cu-La-O | Cu14.286La28.571O57.142857142857146 | I 4/m m m | tetragonal | 4.008632 | 4.008632 | 6.924232 | data/final/MP/cifs/Cu1La2O4.022-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 | 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/Cu1La2O4.022-MP-mp-1077929-synth_doped.json | 0 | true | 4/mmm | 0 | 0 | 0 | 0 | 7 | 0 | 0 | 0 | 0 | 1 | 0 | 1 | false |
Al0.15B2Mg0.85 | 3 | 0.1 | 1 | true | Al0.15B2Mg0.85 | B2Mg1 | 31.5 | Other | true | Al5B66.667Mg28.333 | Al-B-Mg | 3 | Supercon | Mg0.85Al0.15B2 | MP-mp-763 | Mg1B2 | B-Mg | B66.667Mg33.333 | P 6/m m m | hexagonal | 3.07368 | 3.07368 | 3.53435 | data/final/MP/cifs/Al0.15B2Mg0.85-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 | 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-... | 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/Al0.15B2Mg0.85-MP-mp-763-synth_doped.json | 0 | true | 6/mmm | 0 | 7 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 1 | false |
Ba1Pb0.75Sb0.25O3 | 3 | 0.1 | 2 | false | Ba2Pb1.5Sb0.5O6 | Ba2Pb2O6 | 3.5 | Oxide | true | Ba20Pb15Sb5O60 | Ba-Pb-Sb-O | 4 | Supercon | Ba1Pb0.75Sb0.25O3 | MP-mp-22230 | Ba2Pb2O6 | Ba-Pb-O | Ba20Pb20O60 | I m m a | orthorhombic | 6.133862 | 6.155867 | 6.155867 | data/final/MP/cifs/Ba1Pb0.75Sb0.25O3-MP-mp-22230-synth_doped.cif | data/source/MP/raw/cifs/mp-22230.cif | mp-22230 | 0.2094 | null | 2014-02-21 02:34:22 | 7.878976 | 10.17188/1197446 | @misc{osti_1197446,
author = "Persson, Kristin",
title = "Materials Data on BaPbO3 (SG:74) 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 Sch... | {'GGA': {'task_id': 'mp-1677620'}} | 0 | 2.992944 | 520 | -57.917512 | -5.791751 | {'tags': ['Barium plumbate(IV)', 'Barium lead oxide', 'Barium plumbate', 'Barium lead(IV) oxide']} | -57.917512 | -5.791751 | -2.108851 | ['xas', 'bandstructure'] | true | [252031, 94313, 154038, 245600, 51657, 94312, 245601, 78681, 154039, 15933, 67811, 245602] | true | 2021-05-12 10:56:59.077000 | NM | 10 | 7 | mp-22230 | oxide | BaPbO3 | {'functional': 'PBE', 'labels': ['Ba_sv', 'Pb_d', 'O'], 'pot_type': 'paw'} | {'Ba': 1.0, 'Pb': 1.0, 'O': 3.0} | GGA | mp-22230 | ['mp-547522', 'mp-22230', 'mp-1078282', 'mp-1437547', 'mp-1677620', 'mp-1828697', 'mp-1589590'] | 0.000057 | {'Ba': 2.0, 'Pb': 2.0, 'O': 6.0} | 165.453838 | [] | NM | false | 74 | 0 | [0, 0, 0, 0, 0, 0, 0, 0, 0, 0] | 0.000001 | 0.000057 | 0 | 0.000113 | MP | data/source/MP/cleaned/cifs/MP-mp-22230.cif | true | null | data/final/MP/graphs/Ba1Pb0.75Sb0.25O3-MP-mp-22230-synth_doped.json | 0 | true | mmm | 0 | 0 | 0 | 7 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0.5 | false |
Ce1Ge0.06Pt3Si0.94 | 2 | 0.024 | 1 | true | Ce1Ge0.06Pt3Si0.94 | Ce1Pt3Si1 | 0.50525 | Heavy_fermion | true | Ce20Ge1.2Pt60Si18.8 | Ce-Ge-Pt-Si | 4 | Supercon | Ce1Pt3Si0.94Ge0.06 | MP-mp-1207119 | Ce1Si1Pt3 | Ce-Pt-Si | Ce20Pt60Si20 | P 4 m m | tetragonal | 4.067884 | 4.067884 | 5.552623 | data/final/MP/cifs/Ce1Ge0.06Pt3Si0.94-MP-mp-1207119-synth_doped.cif | data/source/MP/raw/cifs/mp-1207119.cif | mp-1207119 | 0 | null | 2019-01-12 10:17:34.047000 | 13.616649 | null | null | 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 | true | null | data/final/MP/graphs/Ce1Ge0.06Pt3Si0.94-MP-mp-1207119-synth_doped.json | 0 | true | 4mm | 0 | 0 | 0 | 0 | 5 | 0 | 0 | 1 | 0 | 0 | 0 | 1 | false |
Bi2Ca0.7Cu2I1Sr2Y0.3O8 | 3 | 0.0375 | 2 | false | Bi4Ca1.4Cu4I2Sr4Y0.6O16 | Bi4Ca2Cu4I2Sr4O16 | 79 | Cuprate | true | Bi12.5Ca4.375Cu12.5I6.25Sr12.5Y1.875O50 | Bi-Ca-Cu-I-Sr-Y-O | 7 | Supercon | Bi2Sr2Ca0.7Y0.3Cu2I1O8 | MP-mp-1209124 | Sr4Ca2Cu4Bi4I2O16 | Bi-Ca-Cu-I-Sr-O | Bi12.5Ca6.25Cu12.5I6.25Sr12.5O50 | P m n a | orthorhombic | 5.21493 | 5.481615 | 19.120353 | data/final/MP/cifs/Bi2Ca0.7Cu2I1Sr2Y0.3O8-MP-mp-1209124-synth_doped.cif | data/source/MP/raw/cifs/mp-1209124.cif | mp-1209124 | 0 | null | 2019-01-12 11:54:40.777000 | 6.168903 | null | null | null | 0.092595 | 3.559223 | 520 | -175.928127 | -5.497754 | {'tags': ['Sr2CaCu2Bi2IO8']} | -175.928127 | -5.497754 | -1.960518 | [] | false | [] | true | 2021-05-12 11:00:21.818000 | NM | 32 | 3 | mp-1209124 | oxide | Sr2CaCu2Bi2IO8 | {'functional': 'PBE', 'labels': ['Sr_sv', 'Ca_sv', 'Cu_pv', 'Bi', 'I', 'O'], 'pot_type': 'paw'} | {'Sr': 2.0, 'Ca': 1.0, 'Cu': 2.0, 'Bi': 2.0, 'I': 1.0, 'O': 8.0} | GGA | mp-1209124 | ['mp-1209124', 'mp-1361882', 'mp-1929533'] | 0.311952 | {'Sr': 4.0, 'Ca': 2.0, 'Cu': 4.0, 'Bi': 4.0, 'I': 2.0, 'O': 16.0} | 546.578971 | [] | NM | false | 53 | 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, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0] | 0.001141 | 0.311952 | 0 | 0.623905 | MP | data/source/MP/cleaned/cifs/MP-mp-1209124.cif | true | null | data/final/MP/graphs/Bi2Ca0.7Cu2I1Sr2Y0.3O8-MP-mp-1209124-synth_doped.json | 0 | true | mmm | 0 | 0 | 0 | 7 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 1 | false |
Pt1Th1 | 1 | 0 | 2 | false | Pt2Th2 | Pt2Th2 | 0.44 | Other | true | Pt50Th50 | Pt-Th | 2 | Supercon | Pt1Th1 | MP-mp-12754 | Th2Pt2 | Pt-Th | Pt50Th50 | C m c m | orthorhombic | 3.933814 | 4.483058 | 5.973476 | data/final/MP/cifs/Pt1Th1-MP-mp-12754.cif | data/source/MP/raw/cifs/mp-12754.cif | mp-12754 | 0 | null | 2011-05-28 02:33:37 | 14.260536 | 10.17188/1189166 | @misc{osti_1189166,
author = "Persson, Kristin",
title = "Materials Data on ThPt (SG:63) 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 Schro... | {'GGA': {'task_id': 'mp-1698852'}} | 0 | 7.577259 | 520 | -31.82949 | -7.957373 | {'tags': ['Thorium platinum (1/1)', 'Platinum thorium (1/1)']} | -31.82949 | -7.957373 | -1.21499 | ['xas', 'bandstructure'] | true | [649759, 150541] | true | 2021-05-12 10:56:53.126000 | NM | 4 | 8 | mp-12754 | null | ThPt | {'functional': 'PBE', 'labels': ['Th', 'Pt'], 'pot_type': 'paw'} | {'Th': 1.0, 'Pt': 1.0} | GGA | mp-12754 | ['mp-919551', 'mp-905349', 'mp-918556', 'mp-12754', 'mp-1441702', 'mp-1698852', 'mp-1795835', 'mp-1591220'] | 0.000248 | {'Th': 2.0, 'Pt': 2.0} | 99.470714 | [] | NM | false | 63 | 0 | [0, 0, 0, 0] | 0.000005 | 0.000248 | 0 | 0.000497 | MP | data/source/MP/cleaned/cifs/MP-mp-12754.cif | false | null | data/final/MP/graphs/Pt1Th1-MP-mp-12754.json | 0 | true | mmm | 0 | 0 | 0 | 7 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 1 | false |
Cu2Gd1Ir0.05Ru0.95Sr2O8 | 2 | 0.007143 | 2 | false | Cu4Gd2Ir0.1Ru1.9Sr4O16 | Cu4Gd2Ru2Sr4O16 | 32.5 | Cuprate | true | Cu14.286Gd7.143Ir0.357Ru6.786Sr14.286O57.142857142857146 | Cu-Gd-Ir-Ru-Sr-O | 6 | Supercon | Ru0.95Ir0.05Sr2Gd1Cu2O8 | MP-mp-1194240 | Sr4Gd2Cu4Ru2O16 | Cu-Gd-Ru-Sr-O | Cu14.286Gd7.143Ru7.143Sr14.286O57.142857142857146 | P 4/m b m | tetragonal | 5.472451 | 5.472451 | 11.740702 | data/final/MP/cifs/Cu2Gd1Ir0.05Ru0.95Sr2O8-MP-mp-1194240-synth_doped.cif | data/source/MP/raw/cifs/mp-1194240.cif | mp-1194240 | 0 | null | 2019-01-11 23:51:58.932000 | 6.504562 | null | null | {'GGA': {'task_id': 'mp-1765260'}} | 0.021345 | 3.935028 | 520 | -201.553522 | -7.19834 | {'tags': ['Sr2Cu2GdRuO8 orth', 'Sr2Cu2GdRuO8', 'Ruthenium distrontium gadolinium dicopper octaoxide']} | -201.553522 | -7.19834 | -2.268654 | ['bandstructure'] | true | [245741] | true | 2021-05-12 10:58:35.561000 | FiM | 28 | 6 | mp-1194240 | oxide | Sr2GdCu2RuO8 | {'functional': 'PBE', 'labels': ['Sr_sv', 'Gd', 'Cu_pv', 'Ru_pv', 'O'], 'pot_type': 'paw'} | {'Sr': 2.0, 'Gd': 1.0, 'Cu': 2.0, 'Ru': 1.0, 'O': 8.0} | GGA | mp-1194240 | ['mp-1194240', 'mp-1396976', 'mp-1659973', 'mp-1765260', 'mp-1841948', 'mp-1638264'] | 4.236967 | {'Sr': 4.0, 'Gd': 2.0, 'Cu': 4.0, 'Ru': 2.0, 'O': 16.0} | 351.607255 | [] | FiM | true | 127 | 2 | [-0.0, -0.0, -0.0, -0.0, 6.9, 6.9, 0.0, 0.0, 0.0, 0.0, -1.8, -1.8, -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] | 0.024101 | 4.236967 | 4 | 8.473934 | MP | data/source/MP/cleaned/cifs/MP-mp-1194240.cif | true | null | data/final/MP/graphs/Cu2Gd1Ir0.05Ru0.95Sr2O8-MP-mp-1194240-synth_doped.json | 0 | true | 4/mmm | 0 | 0 | 0 | 0 | 7 | 0 | 0 | 1 | 0 | 0 | 0 | 1 | false |
C1Mo0.95Nb0.05 | 2 | 0.05 | 1 | true | C1Mo0.95Nb0.05 | C1Mo1 | 13.5 | Other | true | C50Mo47.5Nb2.5 | C-Mo-Nb | 3 | Supercon | Nb0.05Mo0.95C1 | MP-mp-2305 | Mo1C1 | C-Mo | C50Mo50 | P -6 m 2 | hexagonal | 2.835086 | 2.924106 | 2.924105 | data/final/MP/cifs/C1Mo0.95Nb0.05-MP-mp-2305-synth_doped.cif | data/source/MP/raw/cifs/mp-2305.cif | mp-2305 | 0 | null | 2011-05-12 17:49:42 | 8.538698 | 10.17188/1199194 | @misc{osti_1199194,
author = "Persson, Kristin",
title = "Materials Data on MoC (SG:187) 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 Schro... | {'GGA': {'task_id': 'mp-1668222'}} | 0.001024 | 8.626582 | 520 | -20.240148 | -10.120074 | {'tags': ['Molybdenum carbide (1/1)']} | -20.240148 | -10.120074 | -0.083862 | ['xas', 'elasticity', 'bandstructure'] | true | [77156, 618300] | true | 2021-05-12 10:56:16.728000 | NM | 2 | 9 | mp-2305 | null | MoC | {'functional': 'PBE', 'labels': ['Mo_pv', 'C'], 'pot_type': 'paw'} | {'Mo': 1.0, 'C': 1.0} | GGA | mp-2305 | ['mp-927633', 'mp-927239', 'mp-911174', 'mp-2305', 'mp-1116092', 'mp-1440368', 'mp-1668222', 'mp-1791400', 'mp-1638434'] | 0.000198 | {'Mo': 1.0, 'C': 1.0} | 20.993406 | [] | NM | false | 187 | 0 | [0, 0] | 0.000009 | 0.000198 | 0 | 0.000198 | MP | data/source/MP/cleaned/cifs/MP-mp-2305.cif | true | null | data/final/MP/graphs/C1Mo0.95Nb0.05-MP-mp-2305-synth_doped.json | 0 | true | -62m | 0 | 6 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 1 | false |
As2Ba0.85Fe2Na0.15 | 3 | 0.073333 | 3 | false | As6Ba2.55Fe6Na0.45 | As6Ba2Fe6Na1 | 5.3 | Ferrite | true | As40Ba17Fe40Na3 | As-Ba-Fe-Na | 4 | Supercon | Ba0.85Na0.15Fe2As2 | MP-mp-1228583 | Ba2Na1Fe6As6 | As-Ba-Fe-Na | As40Ba13.333Fe40Na6.667 | C 1 2/m 1 | monoclinic | 5.50216 | 6.99761 | 8.802836 | data/final/MP/cifs/As2Ba0.85Fe2Na0.15-MP-mp-1228583-synth_doped.cif | data/source/MP/raw/cifs/mp-1228583.cif | mp-1228583 | 0 | null | 2019-01-13 04:16:43.045000 | 6.084136 | null | null | null | 0.023893 | 4.38667 | 520 | -90.457989 | -6.030533 | {'tags': []} | -90.457989 | -6.030533 | -0.434851 | [] | false | [] | true | 2021-05-12 11:00:59.151000 | FM | 15 | 3 | mp-1228583 | null | Ba2Na(FeAs)6 | {'functional': 'PBE', 'labels': ['Ba_sv', 'Na_pv', 'Fe_pv', 'As'], 'pot_type': 'paw'} | {'Ba': 2.0, 'Na': 1.0, 'Fe': 6.0, 'As': 6.0} | GGA | mp-1228583 | ['mp-1228583', 'mp-1329033', 'mp-1656554'] | 1.37544 | {'Ba': 2.0, 'Na': 1.0, 'Fe': 6.0, 'As': 6.0} | 295.375951 | [] | FM | true | 12 | 2 | [0.0, 0.0, 0.0, 0.3, 0.2, 0.2, 0.2, 0.2, 0.3, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0] | 0.004657 | 1.37544 | 6 | 1.37544 | MP | data/source/MP/cleaned/cifs/MP-mp-1228583.cif | true | null | data/final/MP/graphs/As2Ba0.85Fe2Na0.15-MP-mp-1228583-synth_doped.json | 0 | true | 2/m | 0 | 0 | 3 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 1 | false |
Ge2.2La1Pt1.8 | 3 | 0.08 | 1 | true | Ge2.2La1Pt1.8 | Ge2La1Pt2 | 1.95 | Other | true | Ge44La20Pt36 | Ge-La-Pt | 3 | Supercon | La1Pt1.8Ge2.2 | MP-mp-21057 | La1Ge2Pt2 | Ge-La-Pt | Ge40La20Pt40 | I 4/m m m | tetragonal | 4.458128 | 4.458128 | 5.960432 | data/final/MP/cifs/Ge2.2La1Pt1.8-MP-mp-21057-synth_doped.cif | data/source/MP/raw/cifs/mp-21057.cif | mp-21057 | 0 | null | 2014-02-21 09:25:11 | 11.137877 | 10.17188/1196317 | @misc{osti_1196317,
author = "Persson, Kristin",
title = "Materials Data on La(GePt)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... | {'GGA': {'task_id': 'mp-1704515'}} | 0.097341 | 6.859377 | 520 | -30.677544 | -6.135509 | {'tags': ['Lanthanum platinum germanide (1/2/2)']} | -30.677544 | -6.135509 | -0.870733 | ['xas', 'bandstructure'] | true | [53665] | true | 2021-05-12 10:56:57.051000 | NM | 5 | 8 | mp-21057 | null | La(GePt)2 | {'functional': 'PBE', 'labels': ['La', 'Ge_d', 'Pt'], 'pot_type': 'paw'} | {'La': 1.0, 'Ge': 2.0, 'Pt': 2.0} | GGA | mp-21057 | ['mp-993642', 'mp-991893', 'mp-21057', 'mp-1429115', 'mp-1704515', 'mp-1783057', 'mp-994947', 'mp-1591906'] | 0.003651 | {'La': 1.0, 'Ge': 2.0, 'Pt': 2.0} | 100.538937 | [] | NM | false | 139 | 0 | [0, 0, 0, 0, 0] | 0.000036 | 0.003651 | 0 | 0.003651 | MP | data/source/MP/cleaned/cifs/MP-mp-21057.cif | true | null | data/final/MP/graphs/Ge2.2La1Pt1.8-MP-mp-21057-synth_doped.json | 0 | true | 4/mmm | 0 | 0 | 0 | 0 | 7 | 0 | 0 | 0 | 0 | 1 | 0 | 1 | false |
Bi2Pd1 | 1 | 0 | 2 | false | Bi4Pd2 | Bi4Pd2 | 3.823333 | Other | true | Bi66.667Pd33.333 | Bi-Pd | 2 | Supercon | Bi2Pd1 | MP-mp-568746 | Bi4Pd2 | Bi-Pd | Bi66.667Pd33.333 | C 1 2/m 1 | monoclinic | 4.340166 | 5.728344 | 6.823328 | data/final/MP/cifs/Bi2Pd1-MP-mp-568746.cif | data/source/MP/raw/cifs/mp-568746.cif | mp-568746 | 0 | null | 2014-02-16 12:26:53 | 11.096922 | 10.17188/1274673 | @misc{osti_1274673,
author = "Persson, Kristin",
title = "Materials Data on Bi2Pd (SG:12) 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 Schr... | {'GGA': {'task_id': 'mp-1705121'}} | 0 | 6.179046 | 520 | -27.358006 | -4.559668 | {'tags': ['Froodite', 'Bismuth palladium (2/1)', 'Palladium bismuthide (1/2)']} | -27.358006 | -4.559668 | -0.239684 | ['xas', 'elasticity', 'bandstructure'] | true | [42565, 616946] | true | 2021-05-12 10:56:22.739000 | NM | 6 | 9 | mp-568746 | null | Bi2Pd | {'functional': 'PBE', 'labels': ['Bi', 'Pd'], 'pot_type': 'paw'} | {'Bi': 2.0, 'Pd': 1.0} | GGA | mp-568746 | ['mp-924877', 'mp-925451', 'mp-909850', 'mp-568746', 'mp-1077114', 'mp-1415370', 'mp-1705121', 'mp-1779403', 'mp-1588082'] | 0.000373 | {'Bi': 4.0, 'Pd': 2.0} | 156.936281 | [] | NM | false | 12 | 0 | [0, 0, 0, 0, 0, 0] | 0.000005 | 0.000373 | 0 | 0.000745 | MP | data/source/MP/cleaned/cifs/MP-mp-568746.cif | false | null | data/final/MP/graphs/Bi2Pd1-MP-mp-568746.json | 0 | true | 2/m | 0 | 0 | 3 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 1 | false |
Ir2Lu1 | 1 | 0 | 2 | false | Ir4Lu2 | Ir4Lu2 | 2.47 | Other | true | Ir66.667Lu33.333 | Ir-Lu | 2 | Supercon | Ir2Lu1 | MP-mp-1761 | Lu2Ir4 | Ir-Lu | Ir66.667Lu33.333 | F d -3 m | cubic | 5.31576 | 5.31576 | 5.31576 | data/final/MP/cifs/Ir2Lu1-MP-mp-1761.cif | data/source/MP/raw/cifs/mp-1761.cif | mp-1761 | 0 | null | 2011-05-13 05:05:15 | 17.491265 | 10.17188/1192590 | @misc{osti_1192590,
author = "Persson, Kristin",
title = "Materials Data on LuIr2 (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 Sch... | {'GGA': {'task_id': 'mp-1702250'}} | 0 | 6.82956 | 520 | -49.459782 | -8.243297 | {'tags': ['Iridium lutetium (2/1)']} | -49.459782 | -8.243297 | -0.844027 | ['xas', 'elasticity', 'bandstructure'] | true | [104491, 640781, 640782, 104492] | true | 2021-05-12 10:56:14.760000 | NM | 6 | 7 | mp-1761 | null | LuIr2 | {'functional': 'PBE', 'labels': ['Lu_3', 'Ir'], 'pot_type': 'paw'} | {'Lu': 1.0, 'Ir': 2.0} | GGA | mp-1761 | ['mp-930555', 'mp-913757', 'mp-930053', 'mp-1761', 'mp-1441292', 'mp-1702250', 'mp-1597027'] | 0.013273 | {'Lu': 2.0, 'Ir': 4.0} | 106.213841 | [] | NM | false | 227 | 0 | [0, 0, 0, 0, 0, 0] | 0.00025 | 0.013273 | 0 | 0.026546 | MP | data/source/MP/cleaned/cifs/MP-mp-1761.cif | false | null | data/final/MP/graphs/Ir2Lu1-MP-mp-1761.json | 0 | true | m-3m | 6 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | false |
B2C1Rh2Th1 | 1 | 0 | 1 | true | B2C1Rh2Th1 | B2C1Rh2Th1 | 0 | Other | true | B33.333C16.667Rh33.333Th16.667 | B-C-Rh-Th | 4 | Supercon | Th1Rh2B2C1 | MP-mp-1080399 | Th1B2Rh2C1 | B-C-Rh-Th | B33.333C16.667Rh33.333Th16.667 | I 4/m m m | tetragonal | 3.893554 | 3.893554 | 5.807689 | data/final/MP/cifs/B2C1Rh2Th1-MP-mp-1080399.cif | data/source/MP/raw/cifs/mp-1080399.cif | mp-1080399 | 0 | null | 2018-04-23 16:41:56 | 10.099294 | null | null | {'GGA': {'task_id': 'mp-1688256'}} | 0 | 7.688597 | 520 | -48.754372 | -8.125729 | {'tags': ['Thorium rhodium boride carbide (1/2/2/1)', 'LuNi2B2C', 'ThRh2B2C']} | -48.754372 | -8.125729 | -0.671056 | ['bandstructure'] | true | [659010] | true | 2021-05-12 10:58:16.596000 | NM | 6 | 5 | mp-1080399 | null | ThB2Rh2C | {'functional': 'PBE', 'labels': ['Th', 'B', 'Rh_pv', 'C'], 'pot_type': 'paw'} | {'Th': 1.0, 'B': 2.0, 'Rh': 2.0, 'C': 1.0} | GGA | mp-1080399 | ['mp-1080399', 'mp-1300113', 'mp-1688256', 'mp-1799448', 'mp-1594399'] | 0.000012 | {'Th': 1.0, 'B': 2.0, 'Rh': 2.0, 'C': 1.0} | 77.521645 | [] | NM | false | 139 | 0 | [0, 0, 0, 0, 0, 0] | 0 | 0.000012 | 0 | 0.000012 | MP | data/source/MP/cleaned/cifs/MP-mp-1080399.cif | false | null | data/final/MP/graphs/B2C1Rh2Th1-MP-mp-1080399.json | 0 | true | 4/mmm | 0 | 0 | 0 | 0 | 7 | 0 | 0 | 0 | 0 | 1 | 0 | 1 | false |
B0.08C0.92Cu1Sr2O5 | 2 | 0.017778 | 4 | false | B0.32C3.68Cu4Sr8O20 | C4Cu4Sr8O20 | 25 | Cuprate | true | B0.889C10.222Cu11.111Sr22.222O55.55555555555556 | B-C-Cu-Sr-O | 5 | Supercon | Sr2Cu1C0.92B0.08O5 | MP-mp-1198030 | Sr8Cu4C4O20 | C-Cu-Sr-O | C11.111Cu11.111Sr22.222O55.55555555555556 | I -4 | tetragonal | 7.877744 | 7.877744 | 9.467551 | data/final/MP/cifs/B0.08C0.92Cu1Sr2O5-MP-mp-1198030-synth_doped.cif | data/source/MP/raw/cifs/mp-1198030.cif | mp-1198030 | 0 | null | 2019-01-12 02:53:33.853000 | 4.624821 | null | null | {'GGA': {'task_id': 'mp-1742814'}} | 0.038619 | 3.478895 | 520 | -237.901634 | -6.608379 | {'tags': ['Distrontium copper dioxide carbonate - LT', 'Distrontium copper dioxide carbonate']} | -237.901634 | -6.608379 | -2.38507 | ['bandstructure'] | true | [78650, 83095] | true | 2021-05-12 10:58:37.524000 | NM | 36 | 6 | mp-1198030 | oxide | Sr2CuCO5 | {'functional': 'PBE', 'labels': ['Sr_sv', 'Cu_pv', 'C', 'O'], 'pot_type': 'paw'} | {'Sr': 2.0, 'Cu': 1.0, 'C': 1.0, 'O': 5.0} | GGA | mp-1198030 | ['mp-1198030', 'mp-1200477', 'mp-1399692', 'mp-1742814', 'mp-1929945', 'mp-1655225'] | 0.000744 | {'Sr': 8.0, 'Cu': 4.0, 'C': 4.0, 'O': 20.0} | 475.085076 | [] | NM | false | 82 | 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] | 0.000006 | 0.000744 | 0 | 0.002976 | MP | data/source/MP/cleaned/cifs/MP-mp-1198030.cif | true | null | data/final/MP/graphs/B0.08C0.92Cu1Sr2O5-MP-mp-1198030-synth_doped.json | 0 | true | -4 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 1 | 0 | 1 | false |
Cr1Cu4Sr8Tl3O20 | 1 | 0 | 1 | true | Cr1Cu4Sr8Tl3O20 | Cr1Cu4Sr8Tl3O20 | 25 | Cuprate | true | Cr2.778Cu11.111Sr22.222Tl8.333O55.55555555555556 | Cr-Cu-Sr-Tl-O | 5 | Supercon | Tl3Cr1Sr8Cu4O20 | MP-mp-559339 | Sr8Tl3Cr1Cu4O20 | Cr-Cu-Sr-Tl-O | Cr2.778Cu11.111Sr22.222Tl8.333O55.55555555555556 | C m m m | orthorhombic | 3.702758 | 11.790784 | 11.790784 | data/final/MP/cifs/Cr1Cu4Sr8Tl3O20-MP-mp-559339.cif | data/source/MP/raw/cifs/mp-559339.cif | mp-559339 | 0 | null | 2014-03-04 11:49:15 | 6.344914 | null | null | {'GGA+U': {'task_id': 'mp-1742799'}} | 0.062621 | 3.360823 | 520 | -203.711973 | -5.658666 | {'tags': ['Thallium chromate strontium coppper oxide (3/1/8/4/16)']} | -203.711973 | -5.658666 | -2.051056 | ['xas'] | false | [81375] | true | 2021-05-12 10:57:23.123000 | FM | 36 | 5 | mp-559339 | oxide | Sr8Tl3Cr(CuO5)4 | {'functional': 'PBE', 'labels': ['Sr_sv', 'Tl_d', 'Cr_pv', 'Cu_pv', 'O'], 'pot_type': 'paw'} | {'Sr': 8.0, 'Tl': 3.0, 'Cr': 1.0, 'Cu': 4.0, 'O': 20.0} | GGA+U | mp-559339 | ['mp-565938', 'mp-559339', 'mp-1446056', 'mp-1742799', 'mp-1825288'] | 1.047642 | {'Sr': 8.0, 'Tl': 3.0, 'Cr': 1.0, 'Cu': 4.0, 'O': 20.0} | 507.793723 | [] | FM | true | 65 | 1 | [0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 1.8, 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, 0.0] | 0.002063 | 1.047642 | 1 | 1.047642 | MP | data/source/MP/cleaned/cifs/MP-mp-559339.cif | false | null | data/final/MP/graphs/Cr1Cu4Sr8Tl3O20-MP-mp-559339.json | 0 | true | mmm | 0 | 0 | 0 | 7 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 1 | false |
Ir0.32Ru0.68 | 3 | 0.14 | 8 | false | Ir2.56Ru5.44 | Ir2Ru6 | 0.18 | Other | true | Ir32Ru68 | Ir-Ru | 2 | Supercon | Ir0.32Ru0.68 | MP-mp-862620 | Ir2Ru6 | Ir-Ru | Ir25Ru75 | P 63/m m c | hexagonal | 4.324858 | 5.47935 | 5.47935 | data/final/MP/cifs/Ir0.32Ru0.68-MP-mp-862620-synth_doped.cif | data/source/MP/raw/cifs/mp-862620.cif | mp-862620 | 0 | null | 2014-08-23 01:08:58 | 14.631816 | 10.17188/1309490 | @misc{osti_1309490,
author = "Persson, Kristin",
title = "Materials Data on Ru3Ir (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 Sch... | {'GGA': {'task_id': 'mp-1754749'}} | 0 | 8.78966 | 520 | -73.744761 | -9.218095 | {'tags': []} | -73.744761 | -9.218095 | -0.052695 | ['xas', 'elasticity', 'bandstructure'] | true | [] | true | 2021-05-12 10:56:31.128000 | NM | 8 | 11 | mp-862620 | null | IrRu3 | {'functional': 'PBE', 'labels': ['Ir', 'Ru_pv'], 'pot_type': 'paw'} | {'Ir': 1.0, 'Ru': 3.0} | GGA | mp-862620 | ['mp-862620', 'mp-1002464', 'mp-1004058', 'mp-1050147', 'mp-1050219', 'mp-1385810', 'mp-1754749', 'mp-1804901', 'mp-1009375', 'mp-1619818', 'mp-1050210'] | 0.000759 | {'Ir': 2.0, 'Ru': 6.0} | 112.45028 | [] | NM | false | 194 | 0 | [0, 0, 0, 0, 0, 0, 0, 0] | 0.000014 | 0.000759 | 0 | 0.001519 | MP | data/source/MP/cleaned/cifs/MP-mp-862620.cif | true | null | data/final/MP/graphs/Ir0.32Ru0.68-MP-mp-862620-synth_doped.json | 0 | true | 6/mmm | 0 | 7 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 1 | false |
Ca0.16Cu1La1.84O4 | 3 | 0.045714 | 1 | true | Ca0.16Cu1La1.84O4 | Cu1La2O4 | 34 | Cuprate | true | Ca2.286Cu14.286La26.286O57.142857142857146 | Ca-Cu-La-O | 4 | Supercon | La1.84Ca0.16Cu1O4 | MP-mp-1077929 | La2Cu1O4 | Cu-La-O | Cu14.286La28.571O57.142857142857146 | I 4/m m m | tetragonal | 4.008632 | 4.008632 | 6.924232 | data/final/MP/cifs/Ca0.16Cu1La1.84O4-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 | 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/Ca0.16Cu1La1.84O4-MP-mp-1077929-synth_doped.json | 0 | true | 4/mmm | 0 | 0 | 0 | 0 | 7 | 0 | 0 | 0 | 0 | 1 | 0 | 1 | false |
B2C1Dy0.2Ho0.8Ni2 | 3 | 0.066667 | 1 | true | B2C1Dy0.2Ho0.8Ni2 | B2C1Ho1Ni2 | 6.61 | Other | true | B33.333C16.667Dy3.333Ho13.333Ni33.333 | B-C-Dy-Ho-Ni | 5 | Supercon | Ho0.8Dy0.2Ni2B2C1 | MP-mp-6646 | Ho1Ni2B2C1 | B-C-Ho-Ni | B33.333C16.667Ho16.667Ni33.333 | I 4/m m m | tetragonal | 3.529864 | 3.529864 | 5.760322 | data/final/MP/cifs/B2C1Dy0.2Ho0.8Ni2-MP-mp-6646-synth_doped.cif | data/source/MP/raw/cifs/mp-6646.cif | mp-6646 | 0 | null | 2011-05-13 04:24:09 | 8.110751 | 10.17188/1281460 | @misc{osti_1281460,
author = "Persson, Kristin",
title = "Materials Data on HoNi2B2C (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 ... | {'GGA': {'task_id': 'mp-1670774'}} | 0 | 6.709814 | 520 | -41.843646 | -6.973941 | {'tags': ['Holmium dinickel diboride carbide']} | -41.843646 | -6.973941 | -0.519233 | ['xas', 'elasticity', 'bandstructure'] | true | [79064, 56650, 79065, 79062, 79063, 79575] | true | 2021-05-12 10:56:27.046000 | NM | 6 | 8 | mp-6646 | null | HoNi2B2C | {'functional': 'PBE', 'labels': ['Ho_3', 'Ni_pv', 'B', 'C'], 'pot_type': 'paw'} | {'Ho': 1.0, 'Ni': 2.0, 'B': 2.0, 'C': 1.0} | GGA | mp-6646 | ['mp-1007146', 'mp-6646', 'mp-1000682', 'mp-1439301', 'mp-1670774', 'mp-1782657', 'mp-1011887', 'mp-1589032'] | 0.003246 | {'Ho': 1.0, 'Ni': 2.0, 'B': 2.0, 'C': 1.0} | 64.685379 | [] | NM | false | 139 | 0 | [0.0, -0.0, -0.0, 0.0, 0.0, 0.0] | 0.00005 | 0.003246 | 0 | 0.003246 | MP | data/source/MP/cleaned/cifs/MP-mp-6646.cif | true | null | data/final/MP/graphs/B2C1Dy0.2Ho0.8Ni2-MP-mp-6646-synth_doped.json | 0 | true | 4/mmm | 0 | 0 | 0 | 0 | 7 | 0 | 0 | 0 | 0 | 1 | 0 | 1 | false |
As2Ba0.84Fe2K0.16 | 3 | 0.069333 | 3 | false | As6Ba2.52Fe6K0.48 | As6Ba2Fe6K1 | 6.42 | Ferrite | true | As40Ba16.8Fe40K3.2 | As-Ba-Fe-K | 4 | Supercon | Ba0.84K0.16Fe2As2 | MP-mp-1223567 | K1Ba2Fe6As6 | As-Ba-Fe-K | As40Ba13.333Fe40K6.667 | C 1 2/m 1 | monoclinic | 5.480608 | 7.1028 | 8.784942 | data/final/MP/cifs/As2Ba0.84Fe2K0.16-MP-mp-1223567-synth_doped.cif | data/source/MP/raw/cifs/mp-1223567.cif | mp-1223567 | 0 | null | 2019-01-12 23:56:38.667000 | 6.101417 | null | null | null | 0.018688 | 4.380144 | 520 | -90.515093 | -6.03434 | {'tags': []} | -90.515093 | -6.03434 | -0.452799 | [] | false | [] | true | 2021-05-12 11:00:52.054000 | FM | 15 | 4 | mp-1223567 | null | KBa2(FeAs)6 | {'functional': 'PBE', 'labels': ['K_sv', 'Ba_sv', 'Fe_pv', 'As'], 'pot_type': 'paw'} | {'K': 1.0, 'Ba': 2.0, 'Fe': 6.0, 'As': 6.0} | GGA | mp-1223567 | ['mp-1223567', 'mp-1374097', 'mp-1656306', 'mp-1808539'] | 1.332645 | {'K': 1.0, 'Ba': 2.0, 'Fe': 6.0, 'As': 6.0} | 298.923365 | [] | FM | true | 12 | 2 | [0.0, 0.0, 0.0, 0.3, 0.3, 0.1, 0.3, 0.1, 0.3, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0] | 0.004458 | 1.332645 | 6 | 1.332645 | MP | data/source/MP/cleaned/cifs/MP-mp-1223567.cif | true | null | data/final/MP/graphs/As2Ba0.84Fe2K0.16-MP-mp-1223567-synth_doped.json | 0 | true | 2/m | 0 | 0 | 3 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 1 | false |
B2C1Ni2Pr0.05Y0.95 | 2 | 0.016667 | 1 | true | B2C1Ni2Pr0.05Y0.95 | B2C1Ni2Y1 | 14.05 | Other | true | B33.333C16.667Ni33.333Pr0.833Y15.833 | B-C-Ni-Pr-Y | 5 | Supercon | Y0.95Pr0.05Ni2B2C1 | MP-mp-6576 | Y1Ni2B2C1 | B-C-Ni-Y | B33.333C16.667Ni33.333Y16.667 | I 4/m m m | tetragonal | 3.54879 | 3.54879 | 5.761441 | data/final/MP/cifs/B2C1Ni2Pr0.05Y0.95-MP-mp-6576-synth_doped.cif | data/source/MP/raw/cifs/mp-6576.cif | mp-6576 | 0 | null | 2011-05-13 05:21:43 | 6.099731 | 10.17188/1281366 | @misc{osti_1281366,
author = "Persson, Kristin",
title = "Materials Data on YNi2B2C (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 S... | {'GGA': {'task_id': 'mp-1688230'}} | 0 | 6.81083 | 520 | -43.677878 | -7.279646 | {'tags': []} | -43.677878 | -7.279646 | -0.510928 | ['xas', 'bandstructure'] | true | [75816, 89142, 83231, 79574, 41549] | true | 2021-05-12 10:57:32.679000 | NM | 6 | 8 | mp-6576 | null | YNi2B2C | {'functional': 'PBE', 'labels': ['Y_sv', 'Ni_pv', 'B', 'C'], 'pot_type': 'paw'} | {'Y': 1.0, 'Ni': 2.0, 'B': 2.0, 'C': 1.0} | GGA | mp-6576 | ['mp-6576', 'mp-1007054', 'mp-1000583', 'mp-1439516', 'mp-1688230', 'mp-1794280', 'mp-1011792', 'mp-1597064'] | 0.00066 | {'Y': 1.0, 'Ni': 2.0, 'B': 2.0, 'C': 1.0} | 65.315244 | [] | NM | false | 139 | 0 | [0, 0, 0, 0, 0, 0] | 0.00001 | 0.00066 | 0 | 0.00066 | MP | data/source/MP/cleaned/cifs/MP-mp-6576.cif | true | null | data/final/MP/graphs/B2C1Ni2Pr0.05Y0.95-MP-mp-6576-synth_doped.json | 0 | true | 4/mmm | 0 | 0 | 0 | 0 | 7 | 0 | 0 | 0 | 0 | 1 | 0 | 1 | false |
Re3W1 | 1 | 0 | 1 | true | Re3W1 | Re3W1 | 8.733333 | Other | true | Re75W25 | Re-W | 2 | Supercon | Re3W1 | MP-mp-974416 | Re3W1 | Re-W | Re75W25 | I 4/m m m | tetragonal | 3.957486 | 3.957486 | 4.831944 | data/final/MP/cifs/Re3W1-MP-mp-974416.cif | data/source/MP/raw/cifs/mp-974416.cif | mp-974416 | 0 | null | 2015-09-16 23:33:34 | 19.984001 | 10.17188/1314486 | @misc{osti_1314486,
author = "Persson, Kristin",
title = "Materials Data on Re3W (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 Schr... | {'GGA': {'task_id': 'mp-1765313'}} | 0.127501 | 7.231799 | 520 | -49.781703 | -12.445426 | {'tags': []} | -49.781703 | -12.445426 | 0.127501 | ['xas', 'elasticity', 'bandstructure'] | true | [] | true | 2021-05-12 10:56:35.166000 | NM | 4 | 8 | mp-974416 | null | Re3W | {'functional': 'PBE', 'labels': ['Re_pv', 'W_pv'], 'pot_type': 'paw'} | {'Re': 3.0, 'W': 1.0} | GGA | mp-974416 | ['mp-974416', 'mp-974475', 'mp-974524', 'mp-1417436', 'mp-1765313', 'mp-1783614', 'mp-974552', 'mp-1613935'] | 0.003286 | {'Re': 3.0, 'W': 1.0} | 61.693627 | [] | NM | false | 139 | 0 | [0.0, 0.0, 0.0, 0.0] | 0.000053 | 0.003286 | 0 | 0.003286 | MP | data/source/MP/cleaned/cifs/MP-mp-974416.cif | false | null | data/final/MP/graphs/Re3W1-MP-mp-974416.json | 0 | true | 4/mmm | 0 | 0 | 0 | 0 | 7 | 0 | 0 | 0 | 0 | 1 | 0 | 1 | false |
Gd0.08Ru2Y0.92 | 3 | 0.053333 | 4 | false | Gd0.32Ru8Y3.68 | Ru8Y4 | 2.2 | Other | true | Gd2.667Ru66.667Y30.667 | Gd-Ru-Y | 3 | Supercon | Y0.92Gd0.08Ru2 | MP-mp-568186 | Y4Ru8 | Ru-Y | Ru66.667Y33.333 | P 63/m m c | hexagonal | 5.276516 | 5.276516 | 8.969022 | data/final/MP/cifs/Gd0.08Ru2Y0.92-MP-mp-568186-synth_doped.cif | data/source/MP/raw/cifs/mp-568186.cif | mp-568186 | 0 | null | 2014-02-24 13:08:31 | 8.939233 | 10.17188/1272553 | @misc{osti_1272553,
author = "Persson, Kristin",
title = "Materials Data on YRu2 (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 Schr... | {'GGA': {'task_id': 'mp-1697189'}} | 0 | 5.963037 | 520 | -103.834048 | -8.652837 | {'tags': ['Yttrium ruthenium (1/2)', 'Ruthenium yttrium (2/1)']} | -103.834048 | -8.652837 | -0.314421 | ['xas', 'elasticity', 'bandstructure'] | true | [150516, 650775, 650778] | true | 2021-05-12 10:56:22.739000 | NM | 12 | 10 | mp-568186 | null | YRu2 | {'functional': 'PBE', 'labels': ['Y_sv', 'Ru_pv'], 'pot_type': 'paw'} | {'Y': 1.0, 'Ru': 2.0} | GGA | mp-568186 | ['mp-1001392', 'mp-914500', 'mp-568186', 'mp-1102880', 'mp-1103240', 'mp-1432386', 'mp-1697189', 'mp-1829069', 'mp-1007832', 'mp-1599952'] | 0.006527 | {'Y': 4.0, 'Ru': 8.0} | 216.257038 | [] | NM | false | 194 | 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] | 0.000121 | 0.006527 | 0 | 0.026106 | MP | data/source/MP/cleaned/cifs/MP-mp-568186.cif | true | null | data/final/MP/graphs/Gd0.08Ru2Y0.92-MP-mp-568186-synth_doped.json | 0 | true | 6/mmm | 0 | 7 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 1 | false |
Ba2Cu3La0.8Pr0.2O7 | 3 | 0.030769 | 1 | true | Ba2Cu3La0.8Pr0.2O7 | Ba2Cu3La1O7 | 59.8 | Cuprate | true | Ba15.385Cu23.077La6.154Pr1.538O53.84615384615385 | Ba-Cu-La-Pr-O | 5 | Supercon | La0.8Pr0.2Ba2Cu3O7 | MP-mp-622210 | Ba2La1Cu3O7 | Ba-Cu-La-O | Ba15.385Cu23.077La7.692O53.84615384615385 | P m m m | orthorhombic | 3.912033 | 3.978575 | 11.900925 | data/final/MP/cifs/Ba2Cu3La0.8Pr0.2O7-MP-mp-622210-synth_doped.cif | data/source/MP/raw/cifs/mp-622210.cif | mp-622210 | 0 | null | 2014-02-16 07:47:08 | 6.420496 | 10.17188/1278110 | @misc{osti_1278110,
author = "Persson, Kristin",
title = "Materials Data on Ba2LaCu3O7 (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... | {'GGA': {'task_id': 'mp-1676618'}} | 0.020601 | 3.942262 | 520 | -79.094448 | -6.084188 | {'tags': ['Lanthanum dibarium tricopper heptaoxide']} | -79.094448 | -6.084188 | -2.168935 | ['bandstructure'] | true | [81167] | true | 2021-05-12 10:58:51.532000 | NM | 13 | 10 | mp-622210 | oxide | Ba2LaCu3O7 | {'functional': 'PBE', 'labels': ['Ba_sv', 'La', 'Cu_pv', 'O'], 'pot_type': 'paw'} | {'Ba': 2.0, 'La': 1.0, 'Cu': 3.0, 'O': 7.0} | GGA | mp-622210 | ['mp-932742', 'mp-931665', 'mp-916330', 'mp-622210', 'mp-1228591', 'mp-1236979', 'mp-1381031', 'mp-1676618', 'mp-1832760', 'mp-1598015'] | 0.000006 | {'Ba': 2.0, 'La': 1.0, 'Cu': 3.0, 'O': 7.0} | 185.229766 | [] | NM | false | 47 | 0 | [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0] | 0 | 0.000006 | 0 | 0.000006 | MP | data/source/MP/cleaned/cifs/MP-mp-622210.cif | true | null | data/final/MP/graphs/Ba2Cu3La0.8Pr0.2O7-MP-mp-622210-synth_doped.json | 0 | true | mmm | 0 | 0 | 0 | 7 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 1 | false |
B2Li0.05Mg0.95 | 2 | 0.033333 | 1 | true | B2Li0.05Mg0.95 | B2Mg1 | 38.25 | Other | true | B66.667Li1.667Mg31.667 | B-Li-Mg | 3 | Supercon | Mg0.95Li0.05B2 | MP-mp-763 | Mg1B2 | B-Mg | B66.667Mg33.333 | P 6/m m m | hexagonal | 3.07368 | 3.07368 | 3.53435 | data/final/MP/cifs/B2Li0.05Mg0.95-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 | 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-... | 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/B2Li0.05Mg0.95-MP-mp-763-synth_doped.json | 0 | true | 6/mmm | 0 | 7 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 1 | false |
B2Mo1 | 1 | 0 | 2 | false | B4Mo2 | B4Mo2 | 0 | Other | true | B66.667Mo33.333 | B-Mo | 2 | Supercon | B2Mo1 | MP-mp-2331 | B4Mo2 | B-Mo | B66.667Mo33.333 | R -3 m | trigonal | 3.027959 | 3.027959 | 7.203934 | data/final/MP/cifs/B2Mo1-MP-mp-2331.cif | data/source/MP/raw/cifs/mp-2331.cif | mp-2331 | 0 | null | 2011-05-12 22:01:57 | 7.035996 | 10.17188/1199416 | @misc{osti_1199416,
author = "Persson, Kristin",
title = "Materials Data on B2Mo (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 Schr... | {'GGA': {'task_id': 'mp-1686405'}} | 0 | 8.848587 | 520 | -50.999193 | -8.499866 | {'tags': ['Molybdenum boride (1/2)', 'Molybdenum diboride', 'Molybdenum boride (2/4)', 'Molybdenum boride (1/2) - beta', 'Molybdenum boride', 'Dimolybdenium tetraboride']} | -50.999193 | -8.499866 | -0.431723 | ['xas', 'elasticity', 'bandstructure'] | true | [252125, 40907, 418397, 418398, 39554, 167732, 44451, 191908] | true | 2021-05-12 10:56:16.728000 | NM | 6 | 13 | mp-2331 | null | B2Mo | {'functional': 'PBE', 'labels': ['B', 'Mo_pv'], 'pot_type': 'paw'} | {'B': 2.0, 'Mo': 1.0} | GGA | mp-2331 | ['mp-920254', 'mp-921267', 'mp-906549', 'mp-2331', 'mp-1070862', 'mp-1070903', 'mp-1070939', 'mp-1077759', 'mp-1440002', 'mp-1686405', 'mp-1793532', 'mp-1588848', 'mp-1070920'] | 0.000616 | {'B': 4.0, 'Mo': 2.0} | 55.490733 | [] | NM | false | 166 | 0 | [0, 0, 0, 0, 0, 0] | 0.000022 | 0.000616 | 0 | 0.001232 | MP | data/source/MP/cleaned/cifs/MP-mp-2331.cif | false | null | data/final/MP/graphs/B2Mo1-MP-mp-2331.json | 0 | true | -3m | 0 | 0 | 0 | 0 | 0 | 0 | 6 | 1 | 0 | 0 | 0 | 1 | false |
B1.84C0.16Mg1 | 3 | 0.106667 | 1 | true | B1.84C0.16Mg1 | B2Mg1 | 33 | Other | true | B61.333C5.333Mg33.333 | B-C-Mg | 3 | Supercon | Mg1B1.84C0.16 | MP-mp-763 | Mg1B2 | B-Mg | B66.667Mg33.333 | P 6/m m m | hexagonal | 3.07368 | 3.07368 | 3.53435 | data/final/MP/cifs/B1.84C0.16Mg1-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 | 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-... | 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/B1.84C0.16Mg1-MP-mp-763-synth_doped.json | 0 | true | 6/mmm | 0 | 7 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 1 | false |
Mo6Se6Tl2 | 1 | 0 | 1 | true | Mo6Se6Tl2 | Mo6Se6Tl2 | 2.2875 | Chevrel | true | Mo42.857Se42.857Tl14.286 | Mo-Se-Tl | 3 | Supercon | Tl2Mo6Se6 | MP-mp-3411 | Tl2Mo6Se6 | Mo-Se-Tl | Mo42.857Se42.857Tl14.286 | P 63/m | hexagonal | 4.528686 | 9.236128 | 9.236128 | data/final/MP/cifs/Mo6Se6Tl2-MP-mp-3411.cif | data/source/MP/raw/cifs/mp-3411.cif | mp-3411 | 0.3883 | null | 2011-05-15 16:41:52 | 7.237249 | 10.17188/1206717 | @misc{osti_1206717,
author = "Persson, Kristin",
title = "Materials Data on Tl(MoSe)3 (SG:176) 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... | {'GGA': {'task_id': 'mp-1704781'}} | 0 | 5.083103 | 520 | -97.577307 | -6.969808 | {'tags': ['Thallium molybdenum selenide (1/3/3)', 'Thallium molybdenum(I/II) selenide (1/3/3)', 'Dithallium octahedro-hexakis(selenomolybdate)', 'Dithallium hexaseleno-octahedro-hexamolybdenum']} | -97.577307 | -6.969808 | -0.688192 | ['xas', 'bandstructure'] | true | [53119, 644382, 603627, 23301, 644383, 644381, 604524] | true | 2021-05-12 10:57:06.958000 | NM | 14 | 10 | mp-3411 | null | Tl(MoSe)3 | {'functional': 'PBE', 'labels': ['Tl_d', 'Mo_pv', 'Se'], 'pot_type': 'paw'} | {'Tl': 1.0, 'Mo': 3.0, 'Se': 3.0} | GGA | mp-3411 | ['mp-926439', 'mp-910675', 'mp-926951', 'mp-3411', 'mp-1103582', 'mp-1105103', 'mp-1416373', 'mp-1704781', 'mp-1806018', 'mp-1601950'] | 0.00009 | {'Tl': 2.0, 'Mo': 6.0, 'Se': 6.0} | 334.566733 | [] | NM | false | 176 | 0 | [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0] | 0.000001 | 0.00009 | 0 | 0.000179 | MP | data/source/MP/cleaned/cifs/MP-mp-3411.cif | false | null | data/final/MP/graphs/Mo6Se6Tl2-MP-mp-3411.json | 0 | true | 6/m | 0 | 3 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 1 | false |
Ce3Ge2Rh2 | 1 | 0 | 4 | false | Ce12Ge8Rh8 | Ce12Ge8Rh8 | 0 | Heavy_fermion | true | Ce42.857Ge28.571Rh28.571 | Ce-Ge-Rh | 3 | Supercon | Ce3Rh2Ge2 | MP-mp-21597 | Ce12Ge8Rh8 | Ce-Ge-Rh | Ce42.857Ge28.571Rh28.571 | P b c m | orthorhombic | 5.608529 | 8.081324 | 13.309131 | data/final/MP/cifs/Ce3Ge2Rh2-MP-mp-21597.cif | data/source/MP/raw/cifs/mp-21597.cif | mp-21597 | 0 | null | 2014-02-15 07:04:21 | 8.494337 | 10.17188/1197023 | @misc{osti_1197023,
author = "Persson, Kristin",
title = "Materials Data on Ce3(GeRh)2 (SG:57) 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... | {'GGA': {'task_id': 'mp-1752907'}} | 0 | 7.934614 | 520 | -191.004174 | -6.821578 | {'tags': ['Cerium rhodium germanide (3/2/2)']} | -191.004174 | -6.821578 | -0.853872 | ['xas'] | false | [76352] | true | 2021-05-12 10:56:59.077000 | FM | 28 | 7 | mp-21597 | null | Ce3(GeRh)2 | {'functional': 'PBE', 'labels': ['Ce', 'Ge_d', 'Rh_pv'], 'pot_type': 'paw'} | {'Ce': 3.0, 'Ge': 2.0, 'Rh': 2.0} | GGA | mp-21597 | ['mp-922122', 'mp-940019', 'mp-940486', 'mp-21597', 'mp-1383857', 'mp-1752907', 'mp-1936964'] | 1.981192 | {'Ce': 12.0, 'Ge': 8.0, 'Rh': 8.0} | 603.227579 | [] | FM | true | 57 | 2 | [0.6, 0.6, 0.6, 0.6, 0.6, 0.6, 0.6, 0.6, 0.6, 0.6, 0.6, 0.6, 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] | 0.013137 | 1.981192 | 12 | 7.924769 | MP | data/source/MP/cleaned/cifs/MP-mp-21597.cif | false | null | data/final/MP/graphs/Ce3Ge2Rh2-MP-mp-21597.json | 0 | true | mmm | 0 | 0 | 0 | 7 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 1 | false |
Ce0.15Cu1Nd1.85O4 | 2 | 0.042857 | 1 | true | Ce0.15Cu1Nd1.85O4 | Cu1Nd2O4 | 21.2325 | Cuprate | true | Ce2.143Cu14.286Nd26.429O57.142857142857146 | Ce-Cu-Nd-O | 4 | Supercon | Nd1.85Ce0.15Cu1O4 | MP-mp-4158 | Nd2Cu1O4 | Cu-Nd-O | Cu14.286Nd28.571O57.142857142857146 | I 4/m m m | tetragonal | 3.973854 | 3.973854 | 6.782969 | data/final/MP/cifs/Ce0.15Cu1Nd1.85O4-MP-mp-4158-synth_doped.cif | data/source/MP/raw/cifs/mp-4158.cif | mp-4158 | 0 | null | 2011-05-13 10:19:33 | 7.086167 | 10.17188/1207899 | @misc{osti_1207899,
author = "Persson, Kristin",
title = "Materials Data on Nd2CuO4 (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 S... | {'GGA': {'task_id': 'mp-670050'}} | 0.00095 | 3.165109 | 520 | -51.480915 | -7.354416 | {'tags': ['Dineodymium copper tetraoxide', 'Dineodymium copper oxide', 'Dineodymium cuprate', 'High pressure experimental phase']} | -51.480915 | -7.354416 | -2.971654 | ['xas', 'elasticity', 'bandstructure'] | true | [261376, 203228, 160629, 261375, 69479, 186590, 4203, 75830, 75825, 202885, 203229, 71181, 82067, 75828, 69886, 75826, 75829, 75824, 75827, 69482, 86752] | true | 2021-05-12 10:56:20.740000 | NM | 7 | 11 | mp-4158 | oxide | Nd2CuO4 | {'functional': 'PBE', 'labels': ['Nd_3', 'Cu_pv', 'O'], 'pot_type': 'paw'} | {'Nd': 2.0, 'Cu': 1.0, 'O': 4.0} | GGA | mp-4158 | ['mp-670050', 'mp-660368', 'mp-4158', 'mp-1078016', 'mp-1173374', 'mp-1440751', 'mp-1668619', 'mp-1797319', 'mp-1588086', 'mp-1590518', 'mp-688505'] | 0.00849 | {'Nd': 2.0, 'Cu': 1.0, 'O': 4.0} | 97.489948 | [] | NM | false | 139 | 0 | [0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0] | 0.000087 | 0.00849 | 0 | 0.00849 | MP | data/source/MP/cleaned/cifs/MP-mp-4158.cif | true | null | data/final/MP/graphs/Ce0.15Cu1Nd1.85O4-MP-mp-4158-synth_doped.json | 0 | true | 4/mmm | 0 | 0 | 0 | 0 | 7 | 0 | 0 | 0 | 0 | 1 | 0 | 1 | false |
N0.84Ti1 | 3 | 0.086957 | 1 | true | N0.84Ti1 | N1Ti1 | 0 | Other | true | N45.652Ti54.348 | N-Ti | 2 | Supercon | N0.84Ti1 | MP-mp-492 | Ti1N1 | N-Ti | N50Ti50 | F m -3 m | cubic | 3.007703 | 3.007703 | 3.007703 | data/final/MP/cifs/N0.84Ti1-MP-mp-492-synth_doped.cif | data/source/MP/raw/cifs/mp-492.cif | mp-492 | 0 | null | 2011-05-12 17:28:04 | 5.340297 | 10.17188/1208488 | @misc{osti_1208488,
author = "Persson, Kristin",
title = "Materials Data on TiN (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 Schro... | {'GGA': {'task_id': 'mp-1674200'}} | 0 | 9.097731 | 520 | -19.664995 | -9.832498 | {'tags': ['Titanium nitride', 'Titanium nitride (1/1)', 'Titanium(III) nitride', 'Titanium nitride - B1', 'Osbornite']} | -19.664995 | -9.832498 | -1.897004 | ['xas', 'elasticity', 'bandstructure'] | true | [26947, 192040, 181787, 644778, 64905, 64909, 183415, 236802, 105128, 184916, 644774, 644770, 644780, 644768, 644783, 186008, 152807, 187188, 644777, 644772, 644781, 64904, 656836, 604220, 236801, 644769, 644775, 644776, 186382, 658338, 601248, 644779, 64908, 64907] | true | 2021-05-12 10:56:20.740000 | NM | 2 | 42 | mp-492 | null | TiN | {'functional': 'PBE', 'labels': ['Ti_pv', 'N'], 'pot_type': 'paw'} | {'Ti': 1.0, 'N': 1.0} | GGA | mp-492 | ['mp-1000437', 'mp-1006912', 'mvc-13876', 'mp-492', 'mp-1057172', 'mp-1057185', 'mp-1057208', 'mp-1058302', 'mp-1058334', 'mp-1058311', 'mp-1058844', 'mp-1058812', 'mp-1058719', 'mp-1058731', 'mp-1058768', 'mp-1058795', 'mp-1059321', 'mp-1059405', 'mp-1059335', 'mp-1059364', 'mp-1059371', 'mp-1059381', 'mp-1060451', 'm... | 0.00026 | {'Ti': 1.0, 'N': 1.0} | 19.239321 | [] | NM | false | 225 | 0 | [0, 0] | 0.000013 | 0.00026 | 0 | 0.00026 | MP | data/source/MP/cleaned/cifs/MP-mp-492.cif | true | null | data/final/MP/graphs/N0.84Ti1-MP-mp-492-synth_doped.json | 0 | true | m-3m | 6 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | false |
H0.965Pd1 | 2 | 0.017812 | 2 | false | H1.93Pd2 | H2Pd2 | 6.45 | Other | true | H49.109Pd50.891 | H-Pd | 2 | Supercon | H0.965Pd1 | MP-mp-1184548 | H2Pd2 | H-Pd | H50Pd50 | P 63 m c | hexagonal | 2.968136 | 2.968136 | 5.040799 | data/final/MP/cifs/H0.965Pd1-MP-mp-1184548-synth_doped.cif | data/source/MP/raw/cifs/mp-1184548.cif | mp-1184548 | 0 | null | 2019-01-11 12:52:40.348000 | 9.276812 | null | null | {'GGA': {'task_id': 'mp-1734957'}} | 0 | 3.521133 | 520 | -17.477448 | -4.369362 | {'tags': []} | -17.477448 | -4.369362 | -0.083058 | ['bandstructure'] | true | [] | true | 2021-05-12 10:58:27.755000 | NM | 4 | 5 | mp-1184548 | null | HPd | {'functional': 'PBE', 'labels': ['H', 'Pd'], 'pot_type': 'paw'} | {'H': 1.0, 'Pd': 1.0} | GGA | mp-1184548 | ['mp-1184548', 'mp-1426775', 'mp-1734957', 'mp-1792734', 'mp-1612181'] | 0.000037 | {'H': 2.0, 'Pd': 2.0} | 38.458963 | [] | NM | false | 186 | 0 | [0, 0, 0, 0] | 0.000002 | 0.000037 | 0 | 0.000074 | MP | data/source/MP/cleaned/cifs/MP-mp-1184548.cif | true | null | data/final/MP/graphs/H0.965Pd1-MP-mp-1184548-synth_doped.json | 0 | true | 6mm | 0 | 5 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 1 | false |
Bi2Ca1Cu2Sr2O8 | 1 | 0 | 2 | false | Bi4Ca2Cu4Sr4O16 | Bi4Ca2Cu4Sr4O16 | 88.25 | Cuprate | true | Bi13.333Ca6.667Cu13.333Sr13.333O53.333333333333336 | Bi-Ca-Cu-Sr-O | 5 | Supercon | Bi2Ca1Sr2Cu2O8 | MP-mp-1218930 | Sr4Ca2Cu4Bi4O16 | Bi-Ca-Cu-Sr-O | Bi13.333Ca6.667Cu13.333Sr13.333O53.333333333333336 | C c c 2 | orthorhombic | 5.417115 | 5.472898 | 16.113989 | data/final/MP/cifs/Bi2Ca1Cu2Sr2O8-MP-mp-1218930.cif | data/source/MP/raw/cifs/mp-1218930.cif | mp-1218930 | 0 | null | 2019-01-12 20:01:06.544000 | 6.266669 | null | null | null | 0.039252 | 4.517683 | 520 | -173.15021 | -5.771674 | {'tags': []} | -173.15021 | -5.771674 | -2.074957 | [] | false | [] | true | 2021-05-12 11:00:42.526000 | NM | 30 | 3 | mp-1218930 | oxide | Sr2CaCu2(BiO4)2 | {'functional': 'PBE', 'labels': ['Sr_sv', 'Ca_sv', 'Cu_pv', 'Bi', 'O'], 'pot_type': 'paw'} | {'Sr': 2.0, 'Ca': 1.0, 'Cu': 2.0, 'Bi': 2.0, 'O': 8.0} | GGA | mp-1218930 | ['mp-1218930', 'mp-1359698', 'mp-1817714'] | 0.000112 | {'Sr': 4.0, 'Ca': 2.0, 'Cu': 4.0, 'Bi': 4.0, 'O': 16.0} | 470.797629 | [] | NM | false | 37 | 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 | 0.000112 | 0 | 0.000223 | MP | data/source/MP/cleaned/cifs/MP-mp-1218930.cif | false | null | data/final/MP/graphs/Bi2Ca1Cu2Sr2O8-MP-mp-1218930.json | 0 | true | mm2 | 0 | 0 | 0 | 6 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 1 | false |
Ca0.4La0.6Mn1O3 | 2 | 0.04 | 4 | false | Ca1.6La2.4Mn4O12 | Ca2La2Mn4O12 | 0 | Oxide | true | Ca8La12Mn20O60 | Ca-La-Mn-O | 4 | Supercon | La0.6Ca0.4Mn1O3 | MP-mp-39689 | Ca2La2Mn4O12 | Ca-La-Mn-O | Ca10La10Mn20O60 | P m n 21 | orthorhombic | 5.479104 | 5.528867 | 7.700679 | data/final/MP/cifs/Ca0.4La0.6Mn1O3-MP-mp-39689-synth_doped.cif | data/source/MP/raw/cifs/mp-39689.cif | mp-39689 | 0 | null | 2013-11-18 12:40:04 | 5.479017 | 10.17188/1207686 | @misc{osti_1207686,
author = "Persson, Kristin",
title = "Materials Data on CaLaMn2O6 (SG:31) 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 ... | {'GGA+U': {'task_id': 'mp-1683310'}} | 0.105089 | 5.235727 | 520 | -150.490769 | -7.524538 | {'tags': ['Lanthanum calcium manganate (III/IV)']} | -150.490769 | -7.524538 | -2.774998 | ['xas', 'elasticity', 'bandstructure'] | true | [246478] | true | 2021-05-12 10:56:37.246000 | FM | 20 | 18 | mp-39689 | oxide | CaLaMn2O6 | {'functional': 'PBE', 'labels': ['Ca_sv', 'La', 'Mn_pv', 'O'], 'pot_type': 'paw'} | {'Ca': 1.0, 'La': 1.0, 'Mn': 2.0, 'O': 6.0} | GGA+U | mp-39689 | ['mp-915443', 'mp-931300', 'mp-932172', 'mp-646643', 'mvc-11813', 'mp-41744', 'mp-41893', 'mp-39689', 'mp-40316', 'mp-1182471', 'mp-1182841', 'mp-1237098', 'mp-1293799', 'mp-1284909', 'mp-1281712', 'mp-1279698', 'mp-1369165', 'mp-1683310'] | 7.00051 | {'Ca': 2.0, 'La': 2.0, 'Mn': 4.0, 'O': 12.0} | 233.278464 | [] | FM | true | 31 | 2 | [0.0, 0.0, 0.0, 0.0, 3.6, 3.6, 3.6, 3.6, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0] | 0.060018 | 7.00051 | 4 | 14.00102 | MP | data/source/MP/cleaned/cifs/MP-mp-39689.cif | true | null | data/final/MP/graphs/Ca0.4La0.6Mn1O3-MP-mp-39689-synth_doped.json | 0 | true | mm2 | 0 | 0 | 0 | 6 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 1 | false |
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