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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
B2Ir0.02Mg0.98 | 2 | 0.013333 | 1 | true | B2Ir0.02Mg0.98 | B2Mg1 | 33.2 | Other | true | B66.667Ir0.667Mg32.667 | B-Ir-Mg | 3 | Supercon | Mg0.98Ir0.02B2 | 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/B2Ir0.02Mg0.98-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/B2Ir0.02Mg0.98-MP-mp-763-synth_doped.json | 0 | true | 6/mmm | 0 | 7 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 1 | false |
Cu2Gd1La0.2Ru1Sr1.8O8 | 3 | 0.028571 | 2 | false | Cu4Gd2La0.4Ru2Sr3.6O16 | Cu4Gd2Ru2Sr4O16 | 0 | Cuprate | true | Cu14.286Gd7.143La1.429Ru7.143Sr12.857O57.142857142857146 | Cu-Gd-La-Ru-Sr-O | 6 | Supercon | Ru1Sr1.8La0.2Gd1Cu2O8 | 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/Cu2Gd1La0.2Ru1Sr1.8O8-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/Cu2Gd1La0.2Ru1Sr1.8O8-MP-mp-1194240-synth_doped.json | 0 | true | 4/mmm | 0 | 0 | 0 | 0 | 7 | 0 | 0 | 1 | 0 | 0 | 0 | 1 | false |
Fe1Se0.93 | 2 | 0.036269 | 2 | false | Fe2Se1.86 | Fe2Se2 | 7 | Ferrite | true | Fe51.813Se48.187 | Fe-Se | 2 | Supercon | Fe1Se0.93 | MP-mp-20311 | Fe2Se2 | Fe-Se | Fe50Se50 | P 4/n m m | tetragonal | 3.688905 | 3.688905 | 5.854194 | data/final/MP/cifs/Fe1Se0.93-MP-mp-20311-synth_doped.cif | data/source/MP/raw/cifs/mp-20311.cif | mp-20311 | 0 | null | 2013-10-20 07:09:24 | 5.619828 | 10.17188/1195438 | @misc{osti_1195438,
author = "Persson, Kristin",
title = "Materials Data on FeSe (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 Schr... | {'GGA': {'task_id': 'mp-1668877'}} | 0 | 3.488802 | 520 | -25.019492 | -6.254873 | {'tags': ['Iron selenide - NN AFM', 'Iron selenide - orthorhombic, LT', 'Iron selenide', 'Iron sulfide', 'Iron selenide (1/1) - nonmagnetic', 'Iron selenide - tetragonal', 'Iron selenide - alpha LT', 'Iron selenide - LT', 'High pressure experimental phase', 'Iron selenide - alpha']} | -25.019492 | -6.254873 | -0.507913 | ['xas', 'elasticity', 'bandstructure'] | true | [196301, 196298, 196299, 196297, 290701, 165958, 185464, 163561, 169257, 163560, 977900, 169311, 169303, 26889, 166440, 162901, 169283, 165957, 169271, 977903, 169259, 977901, 185465, 165959, 169306, 169267, 163557, 169287, 169297, 169289, 163556, 169299, 163562, 166441, 182544, 163559, 169269, 169263, 169265, 169315, ... | true | 2021-05-12 10:56:14.760000 | NM | 4 | 55 | mp-20311 | null | FeSe | {'functional': 'PBE', 'labels': ['Fe_pv', 'Se'], 'pot_type': 'paw'} | {'Fe': 1.0, 'Se': 1.0} | GGA | mp-20311 | ['mp-684656', 'mp-20311', 'mp-1063646', 'mp-1063662', 'mp-1063681', 'mp-1063669', 'mp-1063680', 'mp-1063695', 'mp-1063686', 'mp-1063699', 'mp-1063715', 'mp-1063717', 'mp-1063876', 'mp-1063734', 'mp-1063891', 'mp-1063735', 'mp-1063910', 'mp-1063918', 'mp-1063922', 'mp-1063931', 'mp-1063774', 'mp-1063781', 'mp-1064091', ... | 0.000035 | {'Fe': 2.0, 'Se': 2.0} | 79.66399 | [] | NM | false | 129 | 0 | [0, 0, 0, 0] | 0.000001 | 0.000035 | 0 | 0.000069 | MP | data/source/MP/cleaned/cifs/MP-mp-20311.cif | true | null | data/final/MP/graphs/Fe1Se0.93-MP-mp-20311-synth_doped.json | 0 | true | 4/mmm | 0 | 0 | 0 | 0 | 7 | 0 | 0 | 1 | 0 | 0 | 0 | 1 | false |
B4Dy1Ir2Rh2 | 1 | 0 | 2 | false | B8Dy2Ir4Rh4 | B8Dy2Ir4Rh4 | 4.585 | Other | true | B44.444Dy11.111Ir22.222Rh22.222 | B-Dy-Ir-Rh | 4 | Supercon | Dy1Ir2Rh2B4 | MP-mp-1225314 | Dy2B8Ir4Rh4 | B-Dy-Ir-Rh | B44.444Dy11.111Ir22.222Rh22.222 | P 42 m c | tetragonal | 5.380172 | 5.380172 | 7.473099 | data/final/MP/cifs/B4Dy1Ir2Rh2-MP-mp-1225314.cif | data/source/MP/raw/cifs/mp-1225314.cif | mp-1225314 | 0 | null | 2019-01-13 01:26:36.713000 | 12.220616 | null | null | null | 0.021795 | 7.5506 | 520 | -137.51779 | -7.639877 | {'tags': []} | -137.51779 | -7.639877 | -0.558785 | [] | false | [] | true | 2021-05-12 11:00:54.298000 | NM | 18 | 3 | mp-1225314 | null | DyB4(IrRh)2 | {'functional': 'PBE', 'labels': ['Dy_3', 'B', 'Ir', 'Rh_pv'], 'pot_type': 'paw'} | {'Dy': 1.0, 'B': 4.0, 'Ir': 2.0, 'Rh': 2.0} | GGA | mp-1225314 | ['mp-1225314', 'mp-1375365', 'mp-1831354'] | 0.000983 | {'Dy': 2.0, 'B': 8.0, 'Ir': 4.0, 'Rh': 4.0} | 216.318198 | [] | NM | false | 105 | 0 | [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0] | 0.000009 | 0.000983 | 0 | 0.001965 | MP | data/source/MP/cleaned/cifs/MP-mp-1225314.cif | false | null | data/final/MP/graphs/B4Dy1Ir2Rh2-MP-mp-1225314.json | 0 | true | 4mm | 0 | 0 | 0 | 0 | 5 | 0 | 0 | 1 | 0 | 0 | 0 | 1 | false |
Au0.388Ga0.612 | 3 | 0.109333 | 3 | false | Au1.164Ga1.836 | Au1Ga2 | 1.355 | Other | true | Au38.8Ga61.2 | Au-Ga | 2 | Supercon | Au0.388Ga0.612 | MP-mp-2776 | Ga2Au1 | Au-Ga | Au33.333Ga66.667 | F m -3 m | cubic | 4.403276 | 4.403276 | 4.403276 | data/final/MP/cifs/Au0.388Ga0.612-MP-mp-2776-synth_doped.cif | data/source/MP/raw/cifs/mp-2776.cif | mp-2776 | 0 | null | 2011-05-12 21:57:19 | 9.253557 | 10.17188/1201942 | @misc{osti_1201942,
author = "Persson, Kristin",
title = "Materials Data on Ga2Au (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 Sch... | {'GGA': {'task_id': 'mp-1687524'}} | 0 | 3.585274 | 520 | -10.044412 | -3.348137 | {'tags': ['Gold gallium (1/2)', 'Gallium gold (2/1)']} | -10.044412 | -3.348137 | -0.238113 | ['xas', 'elasticity', 'bandstructure'] | true | [611874, 611864, 150958, 58458] | true | 2021-05-12 10:56:18.721000 | NM | 3 | 8 | mp-2776 | null | Ga2Au | {'functional': 'PBE', 'labels': ['Ga_d', 'Au'], 'pot_type': 'paw'} | {'Ga': 2.0, 'Au': 1.0} | GGA | mp-2776 | ['mp-991379', 'mp-2776', 'mp-993315', 'mp-1439079', 'mp-1687524', 'mp-1795480', 'mp-994626', 'mp-1589089'] | 0.000866 | {'Ga': 2.0, 'Au': 1.0} | 60.368807 | [] | NM | false | 225 | 0 | [0, 0, 0] | 0.000014 | 0.000866 | 0 | 0.000866 | MP | data/source/MP/cleaned/cifs/MP-mp-2776.cif | true | null | data/final/MP/graphs/Au0.388Ga0.612-MP-mp-2776-synth_doped.json | 0 | true | m-3m | 6 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | false |
Ge0.29Nb0.71 | 3 | 0.08 | 8 | false | Ge2.32Nb5.68 | Ge2Nb6 | 6 | Other | true | Ge29Nb71 | Ge-Nb | 2 | Supercon | Ge0.29Nb0.71 | MP-mp-1373 | Nb6Ge2 | Ge-Nb | Ge25Nb75 | P m -3 n | cubic | 5.175188 | 5.175188 | 5.175188 | data/final/MP/cifs/Ge0.29Nb0.71-MP-mp-1373-synth_doped.cif | data/source/MP/raw/cifs/mp-1373.cif | mp-1373 | 0 | null | 2011-05-14 10:04:58 | 8.418834 | 10.17188/1189733 | @misc{osti_1189733,
author = "Persson, Kristin",
title = "Materials Data on Nb3Ge (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-1687944'}} | 0.053667 | 5.206742 | 520 | -71.984437 | -8.998055 | {'tags': ['Niobium germanide (3/1)', 'Germanium niobium (1/3)']} | -71.984437 | -8.998055 | -0.266319 | ['xas', 'elasticity', 'bandstructure'] | true | [637197, 637221, 637219, 637190, 637220, 637224, 637204, 637193, 637198, 637223, 26573, 637222, 637214, 53719] | true | 2021-05-12 10:56:12.755000 | NM | 8 | 9 | mp-1373 | null | Nb3Ge | {'functional': 'PBE', 'labels': ['Nb_pv', 'Ge_d'], 'pot_type': 'paw'} | {'Nb': 3.0, 'Ge': 1.0} | GGA | mp-1373 | ['mp-913712', 'mp-930518', 'mp-930009', 'mp-1373', 'mp-1079804', 'mp-1476243', 'mp-1687944', 'mp-1926238', 'mp-1590510'] | 0.50808 | {'Nb': 6.0, 'Ge': 2.0} | 138.604839 | [] | NM | false | 223 | 0 | [0, 0, 0, 0, 0, 0, 0, 0] | 0.007331 | 0.50808 | 0 | 1.016159 | MP | data/source/MP/cleaned/cifs/MP-mp-1373.cif | true | null | data/final/MP/graphs/Ge0.29Nb0.71-MP-mp-1373-synth_doped.json | 0 | true | m-3m | 6 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 1 | false |
Mo0.25Tc0.75 | 1 | 0 | 4 | false | Mo1Tc3 | Mo1Tc3 | 15.8 | Other | true | Mo25Tc75 | Mo-Tc | 2 | Supercon | Mo0.25Tc0.75 | MP-mp-1217419 | Tc3Mo1 | Mo-Tc | Mo25Tc75 | P -6 m 2 | hexagonal | 2.771946 | 2.771946 | 8.98802 | data/final/MP/cifs/Mo0.25Tc0.75-MP-mp-1217419.cif | data/source/MP/raw/cifs/mp-1217419.cif | mp-1217419 | 0 | null | 2019-01-12 18:45:30.956000 | 10.826364 | null | null | {'GGA': {'task_id': 'mp-1767414'}} | 0.103531 | 8.149738 | 520 | -41.513379 | -10.378345 | {'tags': []} | -41.513379 | -10.378345 | 0.103531 | ['bandstructure'] | true | [] | true | 2021-05-12 10:58:41.460000 | NM | 4 | 5 | mp-1217419 | null | Tc3Mo | {'functional': 'PBE', 'labels': ['Tc_pv', 'Mo_pv'], 'pot_type': 'paw'} | {'Tc': 3.0, 'Mo': 1.0} | GGA | mp-1217419 | ['mp-1217419', 'mp-1413888', 'mp-1767414', 'mp-1790935', 'mp-1615741'] | 0.001992 | {'Tc': 3.0, 'Mo': 1.0} | 59.808685 | [] | NM | false | 187 | 0 | [0.0, 0.0, 0.0, 0.0] | 0.000033 | 0.001992 | 0 | 0.001992 | MP | data/source/MP/cleaned/cifs/MP-mp-1217419.cif | false | null | data/final/MP/graphs/Mo0.25Tc0.75-MP-mp-1217419.json | 0 | true | -62m | 0 | 6 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 1 | false |
Ba2Cu1Hg1O4.34 | 2 | 0.040767 | 0.92179 | true | Ba1.843Cu0.922Hg0.922O4 | Ba2Cu1Hg1O4 | 59 | Cuprate | true | Ba23.981Cu11.99Hg11.99O52.038369304556355 | Ba-Cu-Hg-O | 4 | Supercon | Hg1Ba2Cu1O4.34 | MP-mp-6562 | Ba2Cu1Hg1O4 | Ba-Cu-Hg-O | Ba25Cu12.5Hg12.5O50 | P 4/m m m | tetragonal | 3.933714 | 3.933714 | 9.827602 | data/final/MP/cifs/Ba2Cu1Hg1O4.34-MP-mp-6562-synth_doped.cif | data/source/MP/raw/cifs/mp-6562.cif | mp-6562 | 0 | null | 2011-05-13 18:18:06 | 6.582036 | 10.17188/1281336 | @misc{osti_1281336,
author = "Persson, Kristin",
title = "Materials Data on Ba2CuHgO4 (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-1697135'}} | 0.023434 | 2.580687 | 520 | -40.914813 | -5.114352 | {'tags': ['Mercury dibarium copper oxide', 'High pressure experimental phase']} | -40.914813 | -5.114352 | -1.953768 | ['xas', 'bandstructure'] | true | [75722, 75720, 75724, 75721, 75723] | true | 2021-05-12 10:57:32.679000 | NM | 8 | 8 | mp-6562 | oxide | Ba2CuHgO4 | {'functional': 'PBE', 'labels': ['Ba_sv', 'Cu_pv', 'Hg', 'O'], 'pot_type': 'paw'} | {'Ba': 2.0, 'Cu': 1.0, 'Hg': 1.0, 'O': 4.0} | GGA | mp-6562 | ['mp-6562', 'mp-990899', 'mp-992892', 'mp-1435690', 'mp-1697135', 'mp-1878488', 'mp-994198', 'mp-1592659'] | 0.000398 | {'Ba': 2.0, 'Cu': 1.0, 'Hg': 1.0, 'O': 4.0} | 152.073353 | [] | NM | false | 123 | 0 | [0, 0, 0, 0, 0, 0, 0, 0] | 0.000003 | 0.000398 | 0 | 0.000398 | MP | data/source/MP/cleaned/cifs/MP-mp-6562.cif | true | null | data/final/MP/graphs/Ba2Cu1Hg1O4.34-MP-mp-6562-synth_doped.json | 0 | true | 4/mmm | 0 | 0 | 0 | 0 | 7 | 0 | 0 | 1 | 0 | 0 | 0 | 1 | false |
As1.902Ba1Ni2P0.098 | 2 | 0.0392 | 1 | true | As1.902Ba1Ni2P0.098 | As2Ba1Ni2 | 0.763 | Ferrite | true | As38.04Ba20Ni40P1.96 | As-Ba-Ni-P | 4 | Supercon | Ba1Ni2As1.902P0.098 | MP-mp-568280 | Ba1Ni2As2 | As-Ba-Ni | As40Ba20Ni40 | I 4/m m m | tetragonal | 4.156554 | 4.156554 | 6.577891 | data/final/MP/cifs/As1.902Ba1Ni2P0.098-MP-mp-568280-synth_doped.cif | data/source/MP/raw/cifs/mp-568280.cif | mp-568280 | 0 | null | 2014-02-16 06:02:25 | 6.607461 | 10.17188/1274340 | @misc{osti_1274340,
author = "Persson, Kristin",
title = "Materials Data on Ba(NiAs)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-1698065'}} | 0 | 5.182722 | 520 | -26.073456 | -5.214691 | {'tags': ['Barium nickel arsenide (1/2/2)', 'Barium dinickel diarsenide']} | -26.073456 | -5.214691 | -0.655195 | ['xas', 'elasticity', 'bandstructure'] | true | [185463, 609856, 164197] | true | 2021-05-12 10:56:22.739000 | NM | 5 | 10 | mp-568280 | null | Ba(NiAs)2 | {'functional': 'PBE', 'labels': ['Ba_sv', 'Ni_pv', 'As'], 'pot_type': 'paw'} | {'Ba': 1.0, 'Ni': 2.0, 'As': 2.0} | GGA | mp-568280 | ['mp-568280', 'mp-1069503', 'mp-1069542', 'mp-1069572', 'mp-1441346', 'mp-1698065', 'mp-1795849', 'mp-1923070', 'mp-1595137', 'mp-1069566'] | 0.004289 | {'Ba': 1.0, 'Ni': 2.0, 'As': 2.0} | 101.670324 | [] | NM | false | 139 | 0 | [0, 0, 0, 0, 0] | 0.000042 | 0.004289 | 0 | 0.004289 | MP | data/source/MP/cleaned/cifs/MP-mp-568280.cif | true | null | data/final/MP/graphs/As1.902Ba1Ni2P0.098-MP-mp-568280-synth_doped.json | 0 | true | 4/mmm | 0 | 0 | 0 | 0 | 7 | 0 | 0 | 0 | 0 | 1 | 0 | 1 | false |
Bi2Ca1Cu1.98Fe0.02Sr2O8 | 2 | 0.002667 | 2 | false | Bi4Ca2Cu3.96Fe0.04Sr4O16 | Bi4Ca2Cu4Sr4O16 | 71.5 | Cuprate | true | Bi13.333Ca6.667Cu13.2Fe0.133Sr13.333O53.333333333333336 | Bi-Ca-Cu-Fe-Sr-O | 6 | Supercon | Bi2Sr2Ca1Cu1.98Fe0.02O8 | 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/Bi2Ca1Cu1.98Fe0.02Sr2O8-MP-mp-1218930-synth_doped.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 | true | null | data/final/MP/graphs/Bi2Ca1Cu1.98Fe0.02Sr2O8-MP-mp-1218930-synth_doped.json | 0 | true | mm2 | 0 | 0 | 0 | 6 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 1 | false |
Hf1V2 | 1 | 0 | 2 | false | Hf2V4 | Hf2V4 | 8.984 | Other | true | Hf33.333V66.667 | Hf-V | 2 | Supercon | Hf1V2 | MP-mp-1077017 | Hf2V4 | Hf-V | Hf33.333V66.667 | I 41/a m d | tetragonal | 5.147746 | 5.147746 | 5.147746 | data/final/MP/cifs/Hf1V2-MP-mp-1077017.cif | data/source/MP/raw/cifs/mp-1077017.cif | mp-1077017 | 0 | null | 2018-04-07 18:44:03 | 9.471632 | null | null | {'GGA': {'task_id': 'mp-1759109'}} | 0.033771 | 5.063893 | 520 | -56.047378 | -9.34123 | {'tags': ['Hafnium vanadium (1/2)']} | -56.047378 | -9.34123 | 0.033771 | ['bandstructure'] | true | [187951] | true | 2021-05-12 10:58:14.654000 | NM | 6 | 5 | mp-1077017 | null | HfV2 | {'functional': 'PBE', 'labels': ['Hf_pv', 'V_pv'], 'pot_type': 'paw'} | {'Hf': 1.0, 'V': 2.0} | GGA | mp-1077017 | ['mp-1077017', 'mp-1391381', 'mp-1759109', 'mp-1796366', 'mp-1627385'] | 0.034584 | {'Hf': 2.0, 'V': 4.0} | 98.308367 | [] | NM | false | 141 | 0 | [0.0, 0.0, 0.0, 0.0, 0.0, 0.0] | 0.000704 | 0.034584 | 0 | 0.069169 | MP | data/source/MP/cleaned/cifs/MP-mp-1077017.cif | false | null | data/final/MP/graphs/Hf1V2-MP-mp-1077017.json | 0 | true | 4/mmm | 0 | 0 | 0 | 0 | 7 | 0 | 0 | 0 | 0 | 1 | 0 | 1 | false |
Al1Nb2.91Zr0.09 | 2 | 0.045 | 2 | false | Al2Nb5.82Zr0.18 | Al2Nb6 | 14.6 | Other | true | Al25Nb72.75Zr2.25 | Al-Nb-Zr | 3 | Supercon | Nb2.91Zr0.09Al1 | MP-mp-796 | Nb6Al2 | Al-Nb | Al25Nb75 | P m -3 n | cubic | 5.215254 | 5.215254 | 5.215254 | data/final/MP/cifs/Al1Nb2.91Zr0.09-MP-mp-796-synth_doped.cif | data/source/MP/raw/cifs/mp-796.cif | mp-796 | 0 | null | 2011-05-13 16:07:37 | 7.157298 | null | null | {'GGA': {'task_id': 'mp-1686893'}} | 0.046077 | 5.529475 | 520 | -69.489185 | -8.686148 | {'tags': ['Aluminium niobium (1/3)', 'Niobium aluminide (3/1)', 'Aluminum niobium (1/3)']} | -69.489185 | -8.686148 | -0.173775 | ['bandstructure', 'elasticity'] | true | [608675, 608654, 608688, 608668, 608669, 608685, 608676, 608683, 58014, 608657, 107856, 608655, 608666, 608691, 608656, 608665, 608673, 608653, 608661] | true | 2021-05-12 10:56:31.128000 | NM | 8 | 10 | mp-796 | null | Nb3Al | {'functional': 'PBE', 'labels': ['Nb_pv', 'Al'], 'pot_type': 'paw'} | {'Nb': 3.0, 'Al': 1.0} | GGA | mp-796 | ['mp-911586', 'mp-927906', 'mp-796', 'mp-927472', 'mp-1260512', 'mp-1440919', 'mp-1686893', 'mp-1927652', 'mp-1591599', 'mp-1587739'] | 0.16324 | {'Nb': 6.0, 'Al': 2.0} | 141.849038 | [] | NM | false | 223 | 0 | [0, 0, 0, 0, 0, 0, 0, 0] | 0.002302 | 0.16324 | 0 | 0.326479 | MP | data/source/MP/cleaned/cifs/MP-mp-796.cif | true | null | data/final/MP/graphs/Al1Nb2.91Zr0.09-MP-mp-796-synth_doped.json | 0 | true | m-3m | 6 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 1 | false |
Cr0.25V0.75 | 1 | 0 | 4 | false | Cr1V3 | Cr1V3 | 1.36 | Other | true | Cr25V75 | Cr-V | 2 | Supercon | Cr0.25V0.75 | MP-mp-1187695 | V3Cr1 | Cr-V | Cr25V75 | F m -3 m | cubic | 4.177137 | 4.177137 | 4.177137 | data/final/MP/cifs/Cr0.25V0.75-MP-mp-1187695.cif | data/source/MP/raw/cifs/mp-1187695.cif | mp-1187695 | 0 | null | 2019-01-11 15:16:53.713000 | 6.599356 | null | null | {'GGA': {'task_id': 'mp-1767813'}} | 0 | 6.080806 | 520 | -37.01889 | -9.254722 | {'tags': []} | -37.01889 | -9.254722 | -0.028531 | ['bandstructure'] | true | [] | true | 2021-05-12 10:58:31.620000 | NM | 4 | 5 | mp-1187695 | null | V3Cr | {'functional': 'PBE', 'labels': ['V_pv', 'Cr_pv'], 'pot_type': 'paw'} | {'V': 3.0, 'Cr': 1.0} | GGA | mp-1187695 | ['mp-1187695', 'mp-1436418', 'mp-1767813', 'mp-1791546', 'mp-1610549'] | 0.009072 | {'V': 3.0, 'Cr': 1.0} | 51.537246 | [] | NM | false | 225 | 0 | [0.0, 0.0, 0.0, -0.0] | 0.000176 | 0.009072 | 0 | 0.009072 | MP | data/source/MP/cleaned/cifs/MP-mp-1187695.cif | false | null | data/final/MP/graphs/Cr0.25V0.75-MP-mp-1187695.json | 0 | true | m-3m | 6 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | false |
As2Ba0.5Fe1.9K0.5Zn0.1 | 2 | 0.04 | 2 | false | As4Ba1Fe3.8K1Zn0.2 | As4Ba1Fe4K1 | 30.15 | Ferrite | true | As40Ba10Fe38K10Zn2 | As-Ba-Fe-K-Zn | 5 | Supercon | Ba0.5K0.5Fe1.9Zn0.1As2 | MP-mp-1223517 | K1Ba1Fe4As4 | As-Ba-Fe-K | As40Ba10Fe40K10 | C m m m | orthorhombic | 5.479027 | 5.480024 | 7.131705 | data/final/MP/cifs/As2Ba0.5Fe1.9K0.5Zn0.1-MP-mp-1223517-synth_doped.cif | data/source/MP/raw/cifs/mp-1223517.cif | mp-1223517 | 0 | null | 2019-01-12 23:54:03.876000 | 5.875346 | null | null | {'GGA': {'task_id': 'mp-1743010'}} | 0.013251 | 4.211856 | 520 | -59.666339 | -5.966634 | {'tags': []} | -59.666339 | -5.966634 | -0.412046 | [] | false | [] | true | 2021-05-12 11:00:52.054000 | FM | 10 | 4 | mp-1223517 | null | KBa(FeAs)4 | {'functional': 'PBE', 'labels': ['K_sv', 'Ba_sv', 'Fe_pv', 'As'], 'pot_type': 'paw'} | {'K': 1.0, 'Ba': 1.0, 'Fe': 4.0, 'As': 4.0} | GGA | mp-1223517 | ['mp-1223517', 'mp-1396881', 'mp-1743010', 'mp-1827585'] | 0.994719 | {'K': 1.0, 'Ba': 1.0, 'Fe': 4.0, 'As': 4.0} | 197.696152 | [] | FM | true | 65 | 1 | [0.0, 0.0, 0.3, 0.3, 0.3, 0.3, 0.0, 0.0, 0.0, 0.0] | 0.005032 | 0.994719 | 4 | 0.994719 | MP | data/source/MP/cleaned/cifs/MP-mp-1223517.cif | true | null | data/final/MP/graphs/As2Ba0.5Fe1.9K0.5Zn0.1-MP-mp-1223517-synth_doped.json | 0 | true | mmm | 0 | 0 | 0 | 7 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 1 | false |
Ca1.867Cl2Cu1Na0.133O2 | 2 | 0.038 | 1 | true | Ca1.867Cl2Cu1Na0.133O2 | Ca2Cl2Cu1O2 | 20 | Cuprate | true | Ca26.671Cl28.571Cu14.286Na1.9O28.571428571428573 | Ca-Cl-Cu-Na-O | 5 | Supercon | Ca1.867Na0.133Cu1Cl2O2 | MP-mp-23143 | Ca2Cu1Cl2O2 | Ca-Cl-Cu-O | Ca28.571Cl28.571Cu14.286O28.571428571428573 | I 4/m m m | tetragonal | 3.880246 | 3.880246 | 8.129072 | data/final/MP/cifs/Ca1.867Cl2Cu1Na0.133O2-MP-mp-23143-synth_doped.cif | data/source/MP/raw/cifs/mp-23143.cif | mp-23143 | 0 | null | 2014-02-21 09:50:06 | 3.554337 | 10.17188/1199263 | @misc{osti_1199263,
author = "Persson, Kristin",
title = "Materials Data on Ca2Cu(ClO)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 t... | {'GGA': {'task_id': 'mp-1700223'}} | 0.019153 | 4.196798 | 520 | -35.953485 | -5.136212 | {'tags': ['Dicalcium copper dioxide dichloride', 'Dicalcium dichlorodioxocuprate']} | -35.953485 | -5.136212 | -2.40744 | ['xas', 'elasticity', 'bandstructure'] | true | [1027, 83117, 41581] | true | 2021-05-12 10:56:16.728000 | NM | 7 | 8 | mp-23143 | oxide | Ca2Cu(ClO)2 | {'functional': 'PBE', 'labels': ['Ca_sv', 'Cu_pv', 'Cl', 'O'], 'pot_type': 'paw'} | {'Ca': 2.0, 'Cu': 1.0, 'Cl': 2.0, 'O': 2.0} | GGA | mp-23143 | ['mp-992231', 'mp-990553', 'mp-23143', 'mp-1436301', 'mp-1700223', 'mp-1803462', 'mp-993865', 'mp-1592909'] | 0.013496 | {'Ca': 2.0, 'Cu': 1.0, 'Cl': 2.0, 'O': 2.0} | 115.211419 | [] | NM | false | 139 | 0 | [0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0] | 0.000117 | 0.013496 | 0 | 0.013496 | MP | data/source/MP/cleaned/cifs/MP-mp-23143.cif | true | null | data/final/MP/graphs/Ca1.867Cl2Cu1Na0.133O2-MP-mp-23143-synth_doped.json | 0 | true | 4/mmm | 0 | 0 | 0 | 0 | 7 | 0 | 0 | 0 | 0 | 1 | 0 | 1 | false |
Ru0.475V0.525 | 2 | 0.05 | 2 | false | Ru0.95V1.05 | Ru1V1 | 3.12 | Other | true | Ru47.5V52.5 | Ru-V | 2 | Supercon | Ru0.475V0.525 | MP-mp-1395 | V1Ru1 | Ru-V | Ru50V50 | P m -3 m | cubic | 3.014694 | 3.014694 | 3.014694 | data/final/MP/cifs/Ru0.475V0.525-MP-mp-1395-synth_doped.cif | data/source/MP/raw/cifs/mp-1395.cif | mp-1395 | 0 | null | 2011-05-12 19:37:14 | 9.212889 | 10.17188/1189837 | @misc{osti_1189837,
author = "Persson, Kristin",
title = "Materials Data on VRu (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 Schro... | {'GGA': {'task_id': 'mp-1688485'}} | 0 | 7.727676 | 520 | -18.825708 | -9.412854 | {'tags': ['Ruthenium vanadium (1/1)', 'Ruthenium vanadium (1/1) - HT']} | -18.825708 | -9.412854 | -0.233706 | ['xas', 'elasticity', 'bandstructure'] | true | [106010, 106011] | true | 2021-05-12 10:56:12.755000 | FiM | 2 | 17 | mp-1395 | null | VRu | {'functional': 'PBE', 'labels': ['V_pv', 'Ru_pv'], 'pot_type': 'paw'} | {'V': 1.0, 'Ru': 1.0} | GGA | mp-1395 | ['mp-991544', 'mp-993492', 'mp-2829', 'mp-1395', 'mp-1059722', 'mp-1059669', 'mp-1059766', 'mp-1059703', 'mp-1059619', 'mp-1059801', 'mp-1442257', 'mp-1688485', 'mp-1792970', 'mp-994797', 'mp-1591529', 'mp-1059798', 'mp-1059699'] | 0.647887 | {'V': 1.0, 'Ru': 1.0} | 27.398684 | [] | FiM | true | 221 | 2 | [0.7, -0.1] | 0.023647 | 0.647887 | 2 | 0.647887 | MP | data/source/MP/cleaned/cifs/MP-mp-1395.cif | true | null | data/final/MP/graphs/Ru0.475V0.525-MP-mp-1395-synth_doped.json | 0 | true | m-3m | 6 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 1 | false |
Pt1Tl2 | 1 | 0 | 2 | false | Pt2Tl4 | Pt2Tl4 | 1.58 | Other | true | Pt33.333Tl66.667 | Pt-Tl | 2 | Supercon | Pt1Tl2 | MP-mp-571160 | Tl4Pt2 | Pt-Tl | Pt33.333Tl66.667 | I 4/m c m | tetragonal | 5.68077 | 5.732619 | 5.732619 | data/final/MP/cifs/Pt1Tl2-MP-mp-571160.cif | data/source/MP/raw/cifs/mp-571160.cif | mp-571160 | 0 | null | 2014-02-16 06:52:04 | 14.237538 | 10.17188/1276112 | @misc{osti_1276112,
author = "Persson, Kristin",
title = "Materials Data on Tl2Pt (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-1696269'}} | 0.006635 | 7.055333 | 520 | -21.898474 | -3.649746 | {'tags': ['Platinum thallium (1/2)']} | -21.898474 | -3.649746 | -0.051014 | ['xas', 'elasticity', 'bandstructure'] | true | [102797, 649780] | true | 2021-05-12 10:56:27.046000 | NM | 6 | 8 | mp-571160 | null | Tl2Pt | {'functional': 'PBE', 'labels': ['Tl_d', 'Pt'], 'pot_type': 'paw'} | {'Tl': 2.0, 'Pt': 1.0} | GGA | mp-571160 | ['mp-941240', 'mp-941546', 'mp-934762', 'mp-571160', 'mp-1414708', 'mp-1696269', 'mp-1924190', 'mp-1587369'] | 0.000009 | {'Tl': 4.0, 'Pt': 2.0} | 140.855462 | [] | NM | false | 140 | 0 | [0, 0, 0, 0, 0, 0] | 0 | 0.000009 | 0 | 0.000017 | MP | data/source/MP/cleaned/cifs/MP-mp-571160.cif | false | null | data/final/MP/graphs/Pt1Tl2-MP-mp-571160.json | 0 | true | 4/mmm | 0 | 0 | 0 | 0 | 7 | 0 | 0 | 0 | 0 | 1 | 0 | 1 | false |
Fe1Se0.99 | 2 | 0.005025 | 2 | false | Fe2Se1.98 | Fe2Se2 | 6.99 | Ferrite | true | Fe50.251Se49.749 | Fe-Se | 2 | Supercon | Fe1Se0.99 | MP-mp-20311 | Fe2Se2 | Fe-Se | Fe50Se50 | P 4/n m m | tetragonal | 3.688905 | 3.688905 | 5.854194 | data/final/MP/cifs/Fe1Se0.99-MP-mp-20311-synth_doped.cif | data/source/MP/raw/cifs/mp-20311.cif | mp-20311 | 0 | null | 2013-10-20 07:09:24 | 5.619828 | 10.17188/1195438 | @misc{osti_1195438,
author = "Persson, Kristin",
title = "Materials Data on FeSe (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 Schr... | {'GGA': {'task_id': 'mp-1668877'}} | 0 | 3.488802 | 520 | -25.019492 | -6.254873 | {'tags': ['Iron selenide - NN AFM', 'Iron selenide - orthorhombic, LT', 'Iron selenide', 'Iron sulfide', 'Iron selenide (1/1) - nonmagnetic', 'Iron selenide - tetragonal', 'Iron selenide - alpha LT', 'Iron selenide - LT', 'High pressure experimental phase', 'Iron selenide - alpha']} | -25.019492 | -6.254873 | -0.507913 | ['xas', 'elasticity', 'bandstructure'] | true | [196301, 196298, 196299, 196297, 290701, 165958, 185464, 163561, 169257, 163560, 977900, 169311, 169303, 26889, 166440, 162901, 169283, 165957, 169271, 977903, 169259, 977901, 185465, 165959, 169306, 169267, 163557, 169287, 169297, 169289, 163556, 169299, 163562, 166441, 182544, 163559, 169269, 169263, 169265, 169315, ... | true | 2021-05-12 10:56:14.760000 | NM | 4 | 55 | mp-20311 | null | FeSe | {'functional': 'PBE', 'labels': ['Fe_pv', 'Se'], 'pot_type': 'paw'} | {'Fe': 1.0, 'Se': 1.0} | GGA | mp-20311 | ['mp-684656', 'mp-20311', 'mp-1063646', 'mp-1063662', 'mp-1063681', 'mp-1063669', 'mp-1063680', 'mp-1063695', 'mp-1063686', 'mp-1063699', 'mp-1063715', 'mp-1063717', 'mp-1063876', 'mp-1063734', 'mp-1063891', 'mp-1063735', 'mp-1063910', 'mp-1063918', 'mp-1063922', 'mp-1063931', 'mp-1063774', 'mp-1063781', 'mp-1064091', ... | 0.000035 | {'Fe': 2.0, 'Se': 2.0} | 79.66399 | [] | NM | false | 129 | 0 | [0, 0, 0, 0] | 0.000001 | 0.000035 | 0 | 0.000069 | MP | data/source/MP/cleaned/cifs/MP-mp-20311.cif | true | null | data/final/MP/graphs/Fe1Se0.99-MP-mp-20311-synth_doped.json | 0 | true | 4/mmm | 0 | 0 | 0 | 0 | 7 | 0 | 0 | 1 | 0 | 0 | 0 | 1 | false |
Al0.5B2Mg0.5 | 1 | 0 | 2 | false | Al1B4Mg1 | Al1B4Mg1 | 12.9 | Other | true | Al16.667B66.667Mg16.667 | Al-B-Mg | 3 | Supercon | Mg0.5Al0.5B2 | MP-mp-1207086 | Mg1Al1B4 | Al-B-Mg | Al16.667B66.667Mg16.667 | P 6/m m m | hexagonal | 3.03908 | 3.03908 | 6.743851 | data/final/MP/cifs/Al0.5B2Mg0.5-MP-mp-1207086.cif | data/source/MP/raw/cifs/mp-1207086.cif | mp-1207086 | 0 | null | 2019-01-12 10:15:58.939000 | 2.910035 | null | null | null | 0 | 7.974382 | 520 | -32.9389 | -5.489817 | {'tags': ['MgAlB4', 'MgAlB4 rt', 'AlB2 family']} | -32.9389 | -5.489817 | -0.145913 | [] | false | [] | true | 2021-05-12 11:00:19.396000 | NM | 6 | 3 | mp-1207086 | null | MgAlB4 | {'functional': 'PBE', 'labels': ['Mg_pv', 'Al', 'B'], 'pot_type': 'paw'} | {'Mg': 1.0, 'Al': 1.0, 'B': 4.0} | GGA | mp-1207086 | ['mp-1207086', 'mp-1420258', 'mp-1781830'] | 0.006472 | {'Mg': 1.0, 'Al': 1.0, 'B': 4.0} | 53.941491 | [] | NM | false | 191 | 0 | [0, 0, 0, 0, 0, 0] | 0.00012 | 0.006472 | 0 | 0.006472 | MP | data/source/MP/cleaned/cifs/MP-mp-1207086.cif | false | null | data/final/MP/graphs/Al0.5B2Mg0.5-MP-mp-1207086.json | 0 | true | 6/mmm | 0 | 7 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 1 | false |
La1Rh1O3 | 1 | 0 | 4 | false | La4Rh4O12 | La4Rh4O12 | 0 | Oxide | true | La20Rh20O60 | La-Rh-O | 3 | Supercon | La1Rh1O3 | MP-mp-5163 | La4Rh4O12 | La-Rh-O | La20Rh20O60 | P n m a | orthorhombic | 5.52133 | 5.878627 | 7.945444 | data/final/MP/cifs/La1Rh1O3-MP-mp-5163.cif | data/source/MP/raw/cifs/mp-5163.cif | mp-5163 | 0.5966 | null | 2011-05-17 17:12:22 | 7.464203 | 10.17188/1263117 | @misc{osti_1263117,
author = "Persson, Kristin",
title = "Materials Data on LaRhO3 (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 Sch... | {'GGA': {'task_id': 'mp-1669959'}} | 0 | 6.961227 | 520 | -151.23299 | -7.56165 | {'tags': ['Lanthanum rhodium trioxide']} | -151.23299 | -7.56165 | -2.54501 | ['xas', 'elasticity', 'bandstructure'] | true | [172347, 172353] | true | 2021-05-12 10:56:20.740000 | NM | 20 | 8 | mp-5163 | oxide | LaRhO3 | {'functional': 'PBE', 'labels': ['La', 'Rh_pv', 'O'], 'pot_type': 'paw'} | {'La': 1.0, 'Rh': 1.0, 'O': 3.0} | GGA | mp-5163 | ['mp-678721', 'mp-663626', 'mp-5163', 'mp-1418173', 'mp-1669959', 'mp-1864388', 'mp-1603172', 'mp-699951'] | 0.000194 | {'La': 4.0, 'Rh': 4.0, 'O': 12.0} | 257.891947 | [] | NM | false | 62 | 0 | [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0] | 0.000003 | 0.000194 | 0 | 0.000777 | MP | data/source/MP/cleaned/cifs/MP-mp-5163.cif | false | null | data/final/MP/graphs/La1Rh1O3-MP-mp-5163.json | 0 | true | mmm | 0 | 0 | 0 | 7 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 1 | false |
Pd34Se11 | 3 | 0.088889 | 0.181821 | false | Pd6.182Se2 | Pd8Se2 | 2.66 | Other | true | Pd75.556Se24.444 | Pd-Se | 2 | Supercon | Pd34Se11 | MP-mp-7818 | Pd8Se2 | Pd-Se | Pd80Se20 | P -4 21 c | tetragonal | 5.314807 | 5.314807 | 5.762397 | data/final/MP/cifs/Pd34Se11-MP-mp-7818-synth_doped.cif | data/source/MP/raw/cifs/mp-7818.cif | mp-7818 | 0 | null | 2011-05-30 06:45:10 | 10.296333 | 10.17188/1307580 | @misc{osti_1307580,
author = "Persson, Kristin",
title = "Materials Data on Pd4Se (SG:114) 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-1696479'}} | 0 | 5.076019 | 520 | -50.034049 | -5.003405 | {'tags': ['Palladium selenide (4/1)']} | -50.034049 | -5.003405 | -0.254717 | ['bandstructure', 'elasticity'] | true | [23864] | true | 2021-05-12 10:56:31.128000 | NM | 10 | 8 | mp-7818 | null | Pd4Se | {'functional': 'PBE', 'labels': ['Pd', 'Se'], 'pot_type': 'paw'} | {'Pd': 4.0, 'Se': 1.0} | GGA | mp-7818 | ['mp-913043', 'mp-7818', 'mp-929268', 'mp-930128', 'mp-1429762', 'mp-1696479', 'mp-1779253', 'mp-1601294'] | 0.000092 | {'Pd': 8.0, 'Se': 2.0} | 162.771428 | [] | NM | false | 114 | 0 | [0, 0, 0, 0, 0, 0, 0, 0, 0, 0] | 0.000001 | 0.000092 | 0 | 0.000184 | MP | data/source/MP/cleaned/cifs/MP-mp-7818.cif | true | null | data/final/MP/graphs/Pd34Se11-MP-mp-7818-synth_doped.json | 0 | true | -42m | 0 | 0 | 0 | 0 | 6 | 0 | 0 | 1 | 0 | 0 | 0 | 1 | false |
Mo6S8Sn0.875 | 2 | 0.015686 | 1 | true | Mo6S8Sn0.875 | Mo6S8Sn1 | 14.048 | Chevrel | true | Mo40.336S53.782Sn5.882 | Mo-S-Sn | 3 | Supercon | Sn0.875Mo6S8 | MP-mp-5336 | Sn1Mo6S8 | Mo-S-Sn | Mo40S53.333Sn6.667 | R -3 | trigonal | 6.580664 | 6.580664 | 6.580664 | data/final/MP/cifs/Mo6S8Sn0.875-MP-mp-5336-synth_doped.cif | data/source/MP/raw/cifs/mp-5336.cif | mp-5336 | 0 | null | 2011-05-15 17:45:00 | 5.541219 | 10.17188/1263487 | @misc{osti_1263487,
author = "Persson, Kristin",
title = "Materials Data on Sn(Mo3S4)2 (SG:148) 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-1700085'}} | 0.052731 | 6.127085 | 520 | -111.778759 | -7.451917 | {'tags': ['Tin(IV) octathiomolybdate(II)', 'Molybdenum tin sulfide (6/1/8)', 'Tin molybdenum sulfide (1/6/8)', 'Tin(IV) molybdenum(II) sulfide (1/6/8)']} | -111.778759 | -7.451917 | -0.908515 | ['xas', 'bandstructure'] | true | [644277, 644289, 200814, 644281, 200672, 600722, 644284] | true | 2021-05-12 10:57:10.838000 | NM | 15 | 13 | mp-5336 | null | Sn(Mo3S4)2 | {'functional': 'PBE', 'labels': ['Sn_d', 'Mo_pv', 'S'], 'pot_type': 'paw'} | {'Sn': 1.0, 'Mo': 6.0, 'S': 8.0} | GGA | mp-5336 | ['mp-909482', 'mp-925170', 'mp-924598', 'mp-5336', 'mp-1103971', 'mp-1104002', 'mp-1104482', 'mp-1104917', 'mp-1237423', 'mp-1504237', 'mp-1700085', 'mp-1874112', 'mp-1598244'] | 0.001809 | {'Sn': 1.0, 'Mo': 6.0, 'S': 8.0} | 284.947535 | [] | NM | false | 148 | 0 | [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0] | 0.000006 | 0.001809 | 0 | 0.001809 | MP | data/source/MP/cleaned/cifs/MP-mp-5336.cif | true | null | data/final/MP/graphs/Mo6S8Sn0.875-MP-mp-5336-synth_doped.json | 0 | true | -3 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 1 | 0 | 0 | 0 | 1 | false |
Th0.2Zr0.8 | 3 | 0.1 | 8 | false | Th1.6Zr6.4 | Th2Zr6 | 3.3 | Other | true | Th20Zr80 | Th-Zr | 2 | Supercon | Th0.2Zr0.8 | MP-mp-1187462 | Th2Zr6 | Th-Zr | Th25Zr75 | P 63/m m c | hexagonal | 5.391709 | 6.650578 | 6.650578 | data/final/MP/cifs/Th0.2Zr0.8-MP-mp-1187462-synth_doped.cif | data/source/MP/raw/cifs/mp-1187462.cif | mp-1187462 | 0 | null | 2019-01-11 15:06:18.148000 | 8.132139 | null | null | {'GGA': {'task_id': 'mp-1754720'}} | 0.078779 | 5.317066 | 520 | -65.483685 | -8.185461 | {'tags': []} | -65.483685 | -8.185461 | 0.078779 | ['bandstructure'] | true | [] | true | 2021-05-12 10:58:31.620000 | NM | 8 | 5 | mp-1187462 | null | ThZr3 | {'functional': 'PBE', 'labels': ['Th', 'Zr_sv'], 'pot_type': 'paw'} | {'Th': 1.0, 'Zr': 3.0} | GGA | mp-1187462 | ['mp-1187462', 'mp-1383128', 'mp-1754720', 'mp-1831363', 'mp-1621035'] | 0.013157 | {'Th': 2.0, 'Zr': 6.0} | 206.526553 | [] | NM | false | 194 | 0 | [0, 0, 0, 0, 0, 0, 0, 0] | 0.000127 | 0.013157 | 0 | 0.026314 | MP | data/source/MP/cleaned/cifs/MP-mp-1187462.cif | true | null | data/final/MP/graphs/Th0.2Zr0.8-MP-mp-1187462-synth_doped.json | 0 | true | 6/mmm | 0 | 7 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 1 | false |
Nb1P1Ru1 | 1 | 0 | 4 | false | Nb4P4Ru4 | Nb4P4Ru4 | 0 | Other | true | Nb33.333P33.333Ru33.333 | Nb-P-Ru | 3 | Supercon | Nb1Ru1P1 | MP-mp-1103310 | Nb4P4Ru4 | Nb-P-Ru | Nb33.333P33.333Ru33.333 | P n m a | orthorhombic | 3.758887 | 6.363436 | 7.209499 | data/final/MP/cifs/Nb1P1Ru1-MP-mp-1103310.cif | data/source/MP/raw/cifs/mp-1103310.cif | mp-1103310 | 0 | null | 2018-07-18 18:03:43 | 8.664417 | null | null | {'GGA': {'task_id': 'mp-1676174'}} | 0 | 8.676672 | 520 | -109.215906 | -9.101326 | {'tags': ['NbRuP', 'AlB2 family', 'Niobium ruthenium phosphide (1/1/1)', 'TiNiSi']} | -109.215906 | -9.101326 | -0.838326 | ['bandstructure'] | true | [645175] | true | 2021-05-12 10:58:20.361000 | NM | 12 | 5 | mp-1103310 | null | NbPRu | {'functional': 'PBE', 'labels': ['Nb_pv', 'P', 'Ru_pv'], 'pot_type': 'paw'} | {'Nb': 1.0, 'P': 1.0, 'Ru': 1.0} | GGA | mp-1103310 | ['mp-1103310', 'mp-1381032', 'mp-1676174', 'mp-1779326', 'mp-1599588'] | 0.000073 | {'Nb': 4.0, 'P': 4.0, 'Ru': 4.0} | 172.447156 | [] | NM | false | 62 | 0 | [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0] | 0.000002 | 0.000073 | 0 | 0.000291 | MP | data/source/MP/cleaned/cifs/MP-mp-1103310.cif | false | null | data/final/MP/graphs/Nb1P1Ru1-MP-mp-1103310.json | 0 | true | mmm | 0 | 0 | 0 | 7 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 1 | false |
B2Be1 | 1 | 0 | 1 | true | B2Be1 | B2Be1 | 0 | Other | true | B66.667Be33.333 | B-Be | 2 | Supercon | B2Be1 | MP-mp-1009823 | Be1B2 | B-Be | B66.667Be33.333 | P 6/m m m | hexagonal | 2.877335 | 2.92969 | 2.929691 | data/final/MP/cifs/B2Be1-MP-mp-1009823.cif | data/source/MP/raw/cifs/mp-1009823.cif | mp-1009823 | 0 | null | 2016-09-24 05:25:07 | 2.378432 | 10.17188/1326305 | @misc{osti_1326305,
author = "Persson, Kristin",
title = "Materials Data on BeB2 (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 Schr... | {'GGA': {'task_id': 'mp-1674797'}} | 0.127194 | 6.324518 | 520 | -16.737512 | -5.579171 | {'tags': ['Beryllium boride (1/2)']} | -16.737512 | -5.579171 | 0.120228 | ['xas', 'elasticity', 'bandstructure'] | true | [237009, 186762] | true | 2021-05-12 10:56:08.727000 | NM | 3 | 16 | mp-1009823 | null | BeB2 | {'functional': 'PBE', 'labels': ['Be_sv', 'B'], 'pot_type': 'paw'} | {'Be': 1.0, 'B': 2.0} | GGA | mp-1009823 | ['mp-1062549', 'mp-1062568', 'mp-1062595', 'mp-1062904', 'mp-1062933', 'mp-1062972', 'mp-1009823', 'mp-1009840', 'mp-1009858', 'mp-1435964', 'mp-1674797', 'mp-1794406', 'mp-1009886', 'mp-1606570', 'mp-1062578', 'mp-1062952'] | 0.000494 | {'Be': 1.0, 'B': 2.0} | 21.387724 | [] | NM | false | 191 | 0 | [0, 0, 0] | 0.000023 | 0.000494 | 0 | 0.000494 | MP | data/source/MP/cleaned/cifs/MP-mp-1009823.cif | false | null | data/final/MP/graphs/B2Be1-MP-mp-1009823.json | 0 | true | 6/mmm | 0 | 7 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 1 | false |
Ca1P2Ru2 | 1 | 0 | 1 | true | Ca1P2Ru2 | Ca1P2Ru2 | 0 | Other | true | Ca20P40Ru40 | Ca-P-Ru | 3 | Supercon | Ca1Ru2P2 | MP-mp-5157 | Ca1P2Ru2 | Ca-P-Ru | Ca20P40Ru40 | I 4/m m m | tetragonal | 4.079412 | 4.079412 | 5.709484 | data/final/MP/cifs/Ca1P2Ru2-MP-mp-5157.cif | data/source/MP/raw/cifs/mp-5157.cif | mp-5157 | 0 | null | 2011-05-13 02:59:34 | 6.159746 | 10.17188/1263111 | @misc{osti_1263111,
author = "Persson, Kristin",
title = "Materials Data on Ca(PRu)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-1704438'}} | 0 | 7.496825 | 520 | -36.013722 | -7.202744 | {'tags': ['Calcium ruthenium phosphide (1/2/2)', 'Calcium diruthenium diphosphide']} | -36.013722 | -7.202744 | -0.926548 | ['xas', 'elasticity', 'bandstructure'] | true | [61125, 602125] | true | 2021-05-12 10:56:20.740000 | NM | 5 | 8 | mp-5157 | null | Ca(PRu)2 | {'functional': 'PBE', 'labels': ['Ca_sv', 'P', 'Ru_pv'], 'pot_type': 'paw'} | {'Ca': 1.0, 'P': 2.0, 'Ru': 2.0} | GGA | mp-5157 | ['mp-922284', 'mp-922021', 'mp-907687', 'mp-5157', 'mp-1438355', 'mp-1704438', 'mp-1801583', 'mp-1592001'] | 0.000005 | {'Ca': 1.0, 'P': 2.0, 'Ru': 2.0} | 81.996686 | [] | NM | false | 139 | 0 | [0, 0, 0, 0, 0] | 0 | 0.000005 | 0 | 0.000005 | MP | data/source/MP/cleaned/cifs/MP-mp-5157.cif | false | null | data/final/MP/graphs/Ca1P2Ru2-MP-mp-5157.json | 0 | true | 4/mmm | 0 | 0 | 0 | 0 | 7 | 0 | 0 | 0 | 0 | 1 | 0 | 1 | false |
Be17Ta2 | 1 | 0 | 1 | true | Be17Ta2 | Be17Ta2 | 0 | Other | true | Be89.474Ta10.526 | Be-Ta | 2 | Supercon | Be17Ta2 | MP-mp-1189402 | Ta2Be17 | Be-Ta | Be89.474Ta10.526 | R -3 m | trigonal | 5.555531 | 5.555531 | 5.555531 | data/final/MP/cifs/Be17Ta2-MP-mp-1189402.cif | data/source/MP/raw/cifs/mp-1189402.cif | mp-1189402 | 0 | null | 2019-01-11 20:10:03.927000 | 5.097221 | null | null | {'GGA': {'task_id': 'mp-1708323'}} | 0 | 4.840562 | 520 | -90.750629 | -4.776349 | {'tags': ['Tantalum beryllium (2/17)']} | -90.750629 | -4.776349 | -0.182371 | ['bandstructure'] | true | [616427, 616430] | true | 2021-05-12 10:58:33.577000 | NM | 19 | 5 | mp-1189402 | null | Ta2Be17 | {'functional': 'PBE', 'labels': ['Ta_pv', 'Be_sv'], 'pot_type': 'paw'} | {'Ta': 2.0, 'Be': 17.0} | GGA | mp-1189402 | ['mp-1189402', 'mp-1413310', 'mp-1708323', 'mp-1780942', 'mp-1604511'] | 0.000046 | {'Ta': 2.0, 'Be': 17.0} | 167.806822 | [] | NM | false | 166 | 0 | [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0] | 0 | 0.000046 | 0 | 0.000046 | MP | data/source/MP/cleaned/cifs/MP-mp-1189402.cif | false | null | data/final/MP/graphs/Be17Ta2-MP-mp-1189402.json | 0 | true | -3m | 0 | 0 | 0 | 0 | 0 | 0 | 6 | 1 | 0 | 0 | 0 | 1 | false |
Ce0.029La0.971Sn3 | 2 | 0.0145 | 1 | true | Ce0.029La0.971Sn3 | La1Sn3 | 3.47 | Other | true | Ce0.725La24.275Sn75 | Ce-La-Sn | 3 | Supercon | La0.9709Ce0.0291Sn3 | MP-mp-633 | La1Sn3 | La-Sn | La25Sn75 | P m -3 m | cubic | 4.820061 | 4.820061 | 4.820061 | data/final/MP/cifs/Ce0.029La0.971Sn3-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/Ce0.029La0.971Sn3-MP-mp-633-synth_doped.json | 0 | true | m-3m | 6 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 1 | false |
Si2V5 | 3 | 0.071429 | 1 | true | Si2V5 | Si2V6 | 0 | Other | true | Si28.571V71.429 | Si-V | 2 | Supercon | Si2V5 | MP-mp-2567 | V6Si2 | Si-V | Si25V75 | P m -3 n | cubic | 4.702381 | 4.702381 | 4.702381 | data/final/MP/cifs/Si2V5-MP-mp-2567-synth_doped.cif | data/source/MP/raw/cifs/mp-2567.cif | mp-2567 | 0 | null | 2011-05-13 19:15:43 | 5.778142 | 10.17188/1200874 | @misc{osti_1200874,
author = "Persson, Kristin",
title = "Materials Data on V3Si (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-1668672'}} | 0 | 7.305994 | 520 | -69.057733 | -8.632217 | {'tags': ['Vanadium silicide (3/1)']} | -69.057733 | -8.632217 | -0.445209 | ['xas', 'elasticity', 'bandstructure'] | true | [652491, 87328, 652522, 652502, 652510, 652520, 600518, 186003, 652507, 652513, 652497, 601150, 652514, 652487, 22412, 652509, 652529, 652532, 652499, 652539, 652537, 652533, 652512, 652538, 652490, 652493, 652494, 652511, 652519, 87329, 652526, 652500] | true | 2021-05-12 10:56:18.721000 | FM | 8 | 13 | mp-2567 | null | V3Si | {'functional': 'PBE', 'labels': ['V_pv', 'Si'], 'pot_type': 'paw'} | {'V': 3.0, 'Si': 1.0} | GGA | mp-2567 | ['mp-920081', 'mp-906309', 'mp-919083', 'mp-2567', 'mp-1078474', 'mp-1078852', 'mp-1138781', 'mp-1145907', 'mp-1440678', 'mp-1668672', 'mp-1795955', 'mp-1593554', 'mp-1596575'] | 0.838252 | {'V': 6.0, 'Si': 2.0} | 103.980869 | [] | FM | true | 131 | 1 | [0.2, 0.3, 0.3, 0.2, 0.3, 0.3, 0.0, 0.0] | 0.016123 | 0.838252 | 6 | 1.676504 | MP | data/source/MP/cleaned/cifs/MP-mp-2567.cif | true | null | data/final/MP/graphs/Si2V5-MP-mp-2567-synth_doped.json | 0 | true | m-3m | 6 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 1 | false |
As2Co0.3Fe1.7Sr1 | 3 | 0.12 | 1 | true | As2Co0.3Fe1.7Sr1 | As2Fe2Sr1 | 13.2 | Ferrite | true | As40Co6Fe34Sr20 | As-Co-Fe-Sr | 4 | Supercon | Sr1Fe1.7Co0.3As2 | MP-mp-4488 | Sr1Fe2As2 | As-Fe-Sr | As40Fe40Sr20 | I 4/m m m | tetragonal | 3.97298 | 3.97298 | 6.455233 | data/final/MP/cifs/As2Co0.3Fe1.7Sr1-MP-mp-4488-synth_doped.cif | data/source/MP/raw/cifs/mp-4488.cif | mp-4488 | 0 | null | 2011-05-13 03:37:13 | 6.319999 | 10.17188/1208187 | @misc{osti_1208187,
author = "Persson, Kristin",
title = "Materials Data on Sr(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-1672865'}} | 0 | 5.133973 | 520 | -30.618989 | -6.123798 | {'tags': ['Strontium diiron arsenide - HT', 'Strontium diiron arsenide', 'Strontium diiron diarsenide', 'Iron strontium arsenide (2/1/2)', 'Strontium diiron arsenide - LT']} | -30.618989 | -6.123798 | -0.534248 | ['xas', 'elasticity', 'bandstructure'] | true | [182330, 181993, 610527, 163209, 163208, 163869] | true | 2021-05-12 10:56:20.740000 | NM | 5 | 8 | mp-4488 | null | Sr(FeAs)2 | {'functional': 'PBE', 'labels': ['Sr_sv', 'Fe_pv', 'As'], 'pot_type': 'paw'} | {'Sr': 1.0, 'Fe': 2.0, 'As': 2.0} | GGA | mp-4488 | ['mp-906356', 'mp-920135', 'mp-919110', 'mp-4488', 'mp-1439153', 'mp-1672865', 'mp-1873948', 'mp-1592272'] | 0.002921 | {'Sr': 1.0, 'Fe': 2.0, 'As': 2.0} | 91.737759 | [] | NM | false | 139 | 0 | [0.0, 0.0, 0.0, 0.0, 0.0] | 0.000032 | 0.002921 | 0 | 0.002921 | MP | data/source/MP/cleaned/cifs/MP-mp-4488.cif | true | null | data/final/MP/graphs/As2Co0.3Fe1.7Sr1-MP-mp-4488-synth_doped.json | 0 | true | 4/mmm | 0 | 0 | 0 | 0 | 7 | 0 | 0 | 0 | 0 | 1 | 0 | 1 | false |
Re0.73W0.27 | 2 | 0.04 | 8 | false | Re5.84W2.16 | Re6W2 | 8.3 | Other | true | Re73W27 | Re-W | 2 | Supercon | Re0.73W0.27 | MP-mp-974408 | Re6W2 | Re-W | Re75W25 | P 63/m m c | hexagonal | 4.551902 | 5.592164 | 5.592164 | data/final/MP/cifs/Re0.73W0.27-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/Re0.73W0.27-MP-mp-974408-synth_doped.json | 0 | true | 6/mmm | 0 | 7 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 1 | false |
Ru1Ti1 | 1 | 0 | 1 | true | Ru1Ti1 | Ru1Ti1 | 1.07 | Other | true | Ru50Ti50 | Ru-Ti | 2 | Supercon | Ru1Ti1 | MP-mp-592 | Ti1Ru1 | Ru-Ti | Ru50Ti50 | P m -3 m | cubic | 3.085481 | 3.085481 | 3.085481 | data/final/MP/cifs/Ru1Ti1-MP-mp-592.cif | data/source/MP/raw/cifs/mp-592.cif | mp-592 | 0 | null | 2011-05-12 19:27:45 | 8.419437 | null | null | {'GGA': {'task_id': 'mp-1688658'}} | 0 | 7.59366 | 520 | -18.696113 | -9.348057 | {'tags': ['Titanium ruthenium (1/1)', 'Ruthenium titanium (1/1)']} | -18.696113 | -9.348057 | -0.763116 | ['xas', 'elasticity', 'bandstructure'] | true | [150936, 106004, 106005, 650738, 650737] | true | 2021-05-12 10:56:27.046000 | NM | 2 | 8 | mp-592 | null | TiRu | {'functional': 'PBE', 'labels': ['Ti_pv', 'Ru_pv'], 'pot_type': 'paw'} | {'Ti': 1.0, 'Ru': 1.0} | GGA | mp-592 | ['mp-657137', 'mp-657130', 'mp-592', 'mp-655431', 'mp-1442231', 'mp-1688658', 'mp-1792103', 'mp-1586312'] | 0.002894 | {'Ti': 1.0, 'Ru': 1.0} | 29.374375 | [] | NM | false | 221 | 0 | [0, 0] | 0.000099 | 0.002894 | 0 | 0.002894 | MP | data/source/MP/cleaned/cifs/MP-mp-592.cif | false | null | data/final/MP/graphs/Ru1Ti1-MP-mp-592.json | 0 | true | m-3m | 6 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 1 | false |
Ga6Y1 | 1 | 0 | 2 | false | Ga12Y2 | Ga12Y2 | 2 | Other | true | Ga85.714Y14.286 | Ga-Y | 2 | Supercon | Ga6Y1 | MP-mp-30681 | Y2Ga12 | Ga-Y | Ga85.714Y14.286 | P 4/n b m | tetragonal | 5.982577 | 5.982577 | 7.616821 | data/final/MP/cifs/Ga6Y1-MP-mp-30681.cif | data/source/MP/raw/cifs/mp-30681.cif | mp-30681 | 0 | null | 2014-02-26 12:21:38 | 6.179389 | 10.17188/1205050 | @misc{osti_1205050,
author = "Persson, Kristin",
title = "Materials Data on YGa6 (SG:125) 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-1669406'}} | 0 | 3.89213 | 520 | -53.6171 | -3.829793 | {'tags': ['Gallium yttrium (6/1)']} | -53.6171 | -3.829793 | -0.3105 | ['xas', 'bandstructure'] | true | [104033] | true | 2021-05-12 10:57:04.957000 | NM | 14 | 8 | mp-30681 | null | YGa6 | {'functional': 'PBE', 'labels': ['Y_sv', 'Ga_d'], 'pot_type': 'paw'} | {'Y': 1.0, 'Ga': 6.0} | GGA | mp-30681 | ['mp-928952', 'mp-30681', 'mp-912507', 'mp-929342', 'mp-510179', 'mp-1422373', 'mp-1669406', 'mp-1604944'] | 0.00007 | {'Y': 2.0, 'Ga': 12.0} | 272.615374 | [] | NM | false | 125 | 0 | [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0] | 0.000001 | 0.00007 | 0 | 0.00014 | MP | data/source/MP/cleaned/cifs/MP-mp-30681.cif | false | null | data/final/MP/graphs/Ga6Y1-MP-mp-30681.json | 0 | true | 4/mmm | 0 | 0 | 0 | 0 | 7 | 0 | 0 | 1 | 0 | 0 | 0 | 1 | false |
C8Rb1 | 1 | 0 | 2 | false | C16Rb2 | C16Rb2 | 0.01205 | Carbon | true | C88.889Rb11.111 | C-Rb | 2 | Supercon | C8Rb1 | MP-mp-568643 | Rb2C16 | C-Rb | C88.889Rb11.111 | F d d d | orthorhombic | 4.973286 | 4.975341 | 11.756342 | data/final/MP/cifs/C8Rb1-MP-mp-568643.cif | data/source/MP/raw/cifs/mp-568643.cif | mp-568643 | 0 | null | 2014-02-24 17:59:11 | 2.448462 | 10.17188/1274623 | @misc{osti_1274623,
author = "Persson, Kristin",
title = "Materials Data on RbC8 (SG:70) 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-1669461'}} | 0 | 4.28249 | 520 | -150.35278 | -8.352932 | {'tags': ['Rubidium carbide (1/8)']} | -150.35278 | -8.352932 | -0.042401 | ['xas', 'bandstructure'] | true | [200563] | true | 2021-05-12 10:57:24.969000 | NM | 18 | 8 | mp-568643 | null | RbC8 | {'functional': 'PBE', 'labels': ['Rb_sv', 'C'], 'pot_type': 'paw'} | {'Rb': 1.0, 'C': 8.0} | GGA | mp-568643 | ['mp-920928', 'mp-942393', 'mp-942783', 'mp-568643', 'mp-1504507', 'mp-1669461', 'mp-1775107', 'mp-1604039'] | 0.012661 | {'Rb': 2.0, 'C': 16.0} | 246.25783 | [] | NM | false | 70 | 0 | [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0] | 0.000103 | 0.012661 | 0 | 0.025321 | MP | data/source/MP/cleaned/cifs/MP-mp-568643.cif | false | null | data/final/MP/graphs/C8Rb1-MP-mp-568643.json | 0 | true | mmm | 0 | 0 | 0 | 7 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | false |
La2Sn5 | 3 | 0.071429 | 0.5 | false | La1Sn2.5 | La1Sn3 | 5.4 | Other | true | La28.571Sn71.429 | La-Sn | 2 | Supercon | La2Sn5 | MP-mp-633 | La1Sn3 | La-Sn | La25Sn75 | P m -3 m | cubic | 4.820061 | 4.820061 | 4.820061 | data/final/MP/cifs/La2Sn5-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/La2Sn5-MP-mp-633-synth_doped.json | 0 | true | m-3m | 6 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 1 | false |
Ba2Co1Cu2Pr1O7.02 | 2 | 0.001418 | 0.99703 | true | Ba1.994Co0.997Cu1.994Pr0.997O7 | Ba2Co1Cu2Pr1O7 | 0 | Cuprate | true | Ba15.361Co7.68Cu15.361Pr7.68O53.917050691244235 | Ba-Co-Cu-Pr-O | 5 | Supercon | Pr1Ba2Cu2Co1O7.02 | MP-mp-1214590 | Ba2Pr1Co1Cu2O7 | Ba-Co-Cu-Pr-O | Ba15.385Co7.692Cu15.385Pr7.692O53.84615384615385 | P m m m | orthorhombic | 3.924367 | 3.945862 | 11.95319 | data/final/MP/cifs/Ba2Co1Cu2Pr1O7.02-MP-mp-1214590-synth_doped.cif | data/source/MP/raw/cifs/mp-1214590.cif | mp-1214590 | 0 | null | 2019-01-12 16:24:29.366000 | 6.40174 | null | null | {'GGA+U': {'task_id': 'mp-1743256'}} | 0.030266 | 3.32999 | 520 | -80.548012 | -6.196001 | {'tags': ['Ba2Cu2(Cu0.89Al0.11)YO7', 'high-Tc cuprate family', 'Ba2Cu2PrCoO7']} | -80.548012 | -6.196001 | -2.187209 | [] | false | [] | true | 2021-05-12 11:00:37.845000 | FM | 13 | 4 | mp-1214590 | oxide | Ba2PrCoCu2O7 | {'functional': 'PBE', 'labels': ['Ba_sv', 'Pr_3', 'Co', 'Cu_pv', 'O'], 'pot_type': 'paw'} | {'Ba': 2.0, 'Pr': 1.0, 'Co': 1.0, 'Cu': 2.0, 'O': 7.0} | GGA+U | mp-1214590 | ['mp-1214590', 'mp-1400781', 'mp-1743256', 'mp-1831832'] | 2.457955 | {'Ba': 2.0, 'Pr': 1.0, 'Co': 1.0, 'Cu': 2.0, 'O': 7.0} | 185.095274 | [] | FM | true | 47 | 1 | [0.0, 0.0, 0.0, 2.2, -0.0, -0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0] | 0.013279 | 2.457955 | 1 | 2.457955 | MP | data/source/MP/cleaned/cifs/MP-mp-1214590.cif | true | null | data/final/MP/graphs/Ba2Co1Cu2Pr1O7.02-MP-mp-1214590-synth_doped.json | 0 | true | mmm | 0 | 0 | 0 | 7 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 1 | false |
Re0.18Si1V2.82 | 3 | 0.09 | 2 | false | Re0.36Si2V5.64 | Si2V6 | 0 | Other | true | Re4.5Si25V70.5 | Re-Si-V | 3 | Supercon | Re0.18Si1V2.82 | MP-mp-2567 | V6Si2 | Si-V | Si25V75 | P m -3 n | cubic | 4.702381 | 4.702381 | 4.702381 | data/final/MP/cifs/Re0.18Si1V2.82-MP-mp-2567-synth_doped.cif | data/source/MP/raw/cifs/mp-2567.cif | mp-2567 | 0 | null | 2011-05-13 19:15:43 | 5.778142 | 10.17188/1200874 | @misc{osti_1200874,
author = "Persson, Kristin",
title = "Materials Data on V3Si (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-1668672'}} | 0 | 7.305994 | 520 | -69.057733 | -8.632217 | {'tags': ['Vanadium silicide (3/1)']} | -69.057733 | -8.632217 | -0.445209 | ['xas', 'elasticity', 'bandstructure'] | true | [652491, 87328, 652522, 652502, 652510, 652520, 600518, 186003, 652507, 652513, 652497, 601150, 652514, 652487, 22412, 652509, 652529, 652532, 652499, 652539, 652537, 652533, 652512, 652538, 652490, 652493, 652494, 652511, 652519, 87329, 652526, 652500] | true | 2021-05-12 10:56:18.721000 | FM | 8 | 13 | mp-2567 | null | V3Si | {'functional': 'PBE', 'labels': ['V_pv', 'Si'], 'pot_type': 'paw'} | {'V': 3.0, 'Si': 1.0} | GGA | mp-2567 | ['mp-920081', 'mp-906309', 'mp-919083', 'mp-2567', 'mp-1078474', 'mp-1078852', 'mp-1138781', 'mp-1145907', 'mp-1440678', 'mp-1668672', 'mp-1795955', 'mp-1593554', 'mp-1596575'] | 0.838252 | {'V': 6.0, 'Si': 2.0} | 103.980869 | [] | FM | true | 131 | 1 | [0.2, 0.3, 0.3, 0.2, 0.3, 0.3, 0.0, 0.0] | 0.016123 | 0.838252 | 6 | 1.676504 | MP | data/source/MP/cleaned/cifs/MP-mp-2567.cif | true | null | data/final/MP/graphs/Re0.18Si1V2.82-MP-mp-2567-synth_doped.json | 0 | true | m-3m | 6 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 1 | false |
Ba2Cu3La0.4Pr0.6O7 | 2 | 0.015385 | 2 | false | Ba4Cu6La0.8Pr1.2O14 | Ba4Cu6La1Pr1O14 | 0 | Cuprate | true | Ba15.385Cu23.077La3.077Pr4.615O53.84615384615385 | Ba-Cu-La-Pr-O | 5 | Supercon | La0.4Pr0.6Ba2Cu3O7 | MP-mp-1228253 | Ba4La1Pr1Cu6O14 | Ba-Cu-La-Pr-O | Ba15.385Cu23.077La3.846Pr3.846O53.84615384615385 | P m m m | orthorhombic | 3.905432 | 3.977981 | 23.854019 | data/final/MP/cifs/Ba2Cu3La0.4Pr0.6O7-MP-mp-1228253-synth_doped.cif | data/source/MP/raw/cifs/mp-1228253.cif | mp-1228253 | 0 | null | 2019-01-13 03:59:16.220000 | 6.427212 | null | null | {'GGA': {'task_id': 'mp-1681296'}} | 0.026967 | 3.532964 | 520 | -157.723737 | -6.066298 | {'tags': []} | -157.723737 | -6.066298 | -2.15701 | [] | false | [] | true | 2021-05-12 11:00:59.151000 | NM | 26 | 4 | mp-1228253 | oxide | Ba4LaPr(Cu3O7)2 | {'functional': 'PBE', 'labels': ['Ba_sv', 'La', 'Pr_3', 'Cu_pv', 'O'], 'pot_type': 'paw'} | {'Ba': 4.0, 'La': 1.0, 'Pr': 1.0, 'Cu': 6.0, 'O': 14.0} | GGA | mp-1228253 | ['mp-1228253', 'mp-1346084', 'mp-1681296', 'mp-1844089'] | 0.000985 | {'Ba': 4.0, 'La': 1.0, 'Pr': 1.0, 'Cu': 6.0, 'O': 14.0} | 370.589701 | [] | NM | false | 47 | 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] | 0.000003 | 0.000985 | 0 | 0.000985 | MP | data/source/MP/cleaned/cifs/MP-mp-1228253.cif | true | null | data/final/MP/graphs/Ba2Cu3La0.4Pr0.6O7-MP-mp-1228253-synth_doped.json | 0 | true | mmm | 0 | 0 | 0 | 7 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 1 | false |
As2Co0.2Fe1.8Mg1Sr4Ti1O6 | 3 | 0.025 | 1 | true | As2Co0.2Fe1.8Mg1Sr4Ti1O6 | As2Fe2Mg1Sr4Ti1O6 | 24 | Ferrite | true | As12.5Co1.25Fe11.25Mg6.25Sr25Ti6.25O37.5 | As-Co-Fe-Mg-Sr-Ti-O | 7 | Supercon | Fe1.8Co0.2As2Sr4Mg1Ti1O6 | MP-mp-1218475 | Sr4Mg1Ti1Fe2As2O6 | As-Fe-Mg-Sr-Ti-O | As12.5Fe12.5Mg6.25Sr25Ti6.25O37.5 | P 4 m m | tetragonal | 4.015363 | 4.015363 | 16.837343 | data/final/MP/cifs/As2Co0.2Fe1.8Mg1Sr4Ti1O6-MP-mp-1218475-synth_doped.cif | data/source/MP/raw/cifs/mp-1218475.cif | mp-1218475 | 0 | null | 2019-01-12 19:38:13.106000 | 4.772233 | null | null | null | 0.596506 | 3.616413 | 520 | -93.06332 | -5.816457 | {'tags': []} | -93.06332 | -5.816457 | -1.843597 | [] | false | [] | true | 2021-05-12 11:00:42.526000 | FM | 16 | 3 | mp-1218475 | oxide | Sr4MgTiFe2(AsO3)2 | {'functional': 'PBE', 'labels': ['Sr_sv', 'Mg_pv', 'Ti_pv', 'Fe_pv', 'As', 'O'], 'pot_type': 'paw'} | {'Sr': 4.0, 'Mg': 1.0, 'Ti': 1.0, 'Fe': 2.0, 'As': 2.0, 'O': 6.0} | GGA+U | mp-1218475 | ['mp-1218475', 'mp-1332338', 'mp-1770100'] | 0.109459 | {'Sr': 4.0, 'Mg': 1.0, 'Ti': 1.0, 'Fe': 2.0, 'As': 2.0, 'O': 6.0} | 271.470839 | [] | FM | true | 25 | 1 | [-0.0, -0.0, -0.0, -0.0, -0.0, -0.0, -0.0, 0.1, -0.0, -0.0, -0.0, -0.0, -0.0, -0.0, -0.0, -0.0] | 0.000403 | 0.109459 | 1 | 0.109459 | MP | data/source/MP/cleaned/cifs/MP-mp-1218475.cif | true | null | data/final/MP/graphs/As2Co0.2Fe1.8Mg1Sr4Ti1O6-MP-mp-1218475-synth_doped.json | 0 | true | 4mm | 0 | 0 | 0 | 0 | 5 | 0 | 0 | 1 | 0 | 0 | 0 | 1 | false |
Si2Ti1 | 1 | 0 | 2 | false | Si4Ti2 | Si4Ti2 | 0 | Other | true | Si66.667Ti33.333 | Si-Ti | 2 | Supercon | Si2Ti1 | MP-mp-1077503 | Ti2Si4 | Si-Ti | Si66.667Ti33.333 | C m c m | orthorhombic | 3.559168 | 3.571808 | 6.979711 | data/final/MP/cifs/Si2Ti1-MP-mp-1077503.cif | data/source/MP/raw/cifs/mp-1077503.cif | mp-1077503 | 0 | null | 2018-04-09 05:04:05 | 4.027105 | null | null | {'GGA': {'task_id': 'mp-1670891'}} | 0 | 9.423495 | 520 | -40.860568 | -6.810095 | {'tags': ['Titanium silicide (1/2)', 'Silicon titanium (2/1) - Cmcm']} | -40.860568 | -6.810095 | -0.514055 | ['bandstructure'] | true | [168418, 652419] | true | 2021-05-12 10:58:14.654000 | NM | 6 | 6 | mp-1077503 | null | TiSi2 | {'functional': 'PBE', 'labels': ['Ti_pv', 'Si'], 'pot_type': 'paw'} | {'Ti': 1.0, 'Si': 2.0} | GGA | mp-1077503 | ['mp-1077503', 'mp-1077754', 'mp-1300341', 'mp-1670891', 'mp-1801470', 'mp-1589567'] | 0.002164 | {'Ti': 2.0, 'Si': 4.0} | 85.798194 | [] | NM | false | 63 | 0 | [0, 0, 0, 0, 0, 0] | 0.00005 | 0.002164 | 0 | 0.004327 | MP | data/source/MP/cleaned/cifs/MP-mp-1077503.cif | false | null | data/final/MP/graphs/Si2Ti1-MP-mp-1077503.json | 0 | true | mmm | 0 | 0 | 0 | 7 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 1 | false |
C3Er0.1Th1.9 | 2 | 0.04 | 4 | false | C12Er0.4Th7.6 | C12Th8 | 6.8 | Other | true | C60Er2Th38 | C-Er-Th | 3 | Supercon | Th1.9Er0.1C3 | MP-mp-1188514 | Th8C12 | C-Th | C60Th40 | I -4 3 d | cubic | 7.41462 | 7.41462 | 7.41462 | data/final/MP/cifs/C3Er0.1Th1.9-MP-mp-1188514-synth_doped.cif | data/source/MP/raw/cifs/mp-1188514.cif | mp-1188514 | 0 | null | 2019-01-11 19:30:01.530000 | 10.585911 | null | null | {'GGA': {'task_id': 'mp-1669546'}} | 0 | 8.124014 | 520 | -175.323634 | -8.766182 | {'tags': ['Pu2C3', 'Th2C3 hp', 'Thorium carbide (2/3)']} | -175.323634 | -8.766182 | -0.26457 | ['bandstructure'] | true | [618903] | true | 2021-05-12 10:58:33.577000 | NM | 20 | 5 | mp-1188514 | null | Th2C3 | {'functional': 'PBE', 'labels': ['Th', 'C'], 'pot_type': 'paw'} | {'Th': 2.0, 'C': 3.0} | GGA | mp-1188514 | ['mp-1188514', 'mp-1415692', 'mp-1669546', 'mp-1811506', 'mp-1605961'] | 0.000101 | {'Th': 8.0, 'C': 12.0} | 313.794154 | [] | NM | false | 220 | 0 | [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0] | 0.000001 | 0.000101 | 0 | 0.000406 | MP | data/source/MP/cleaned/cifs/MP-mp-1188514.cif | true | null | data/final/MP/graphs/C3Er0.1Th1.9-MP-mp-1188514-synth_doped.json | 0 | true | -43m | 5 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 1 | false |
La1Sn3 | 1 | 0 | 1 | true | La1Sn3 | La1Sn3 | 6.358286 | Other | true | La25Sn75 | La-Sn | 2 | Supercon | La1Sn3 | MP-mp-633 | La1Sn3 | La-Sn | La25Sn75 | P m -3 m | cubic | 4.820061 | 4.820061 | 4.820061 | data/final/MP/cifs/La1Sn3-MP-mp-633.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 | false | null | data/final/MP/graphs/La1Sn3-MP-mp-633.json | 0 | true | m-3m | 6 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 1 | false |
Ir1Si1Ta1 | 1 | 0 | 4 | false | Ir4Si4Ta4 | Ir4Si4Ta4 | 0.5 | Other | true | Ir33.333Si33.333Ta33.333 | Ir-Si-Ta | 3 | Supercon | Ta1Ir1Si1 | MP-mp-21316 | Ta4Si4Ir4 | Ir-Si-Ta | Ir33.333Si33.333Ta33.333 | P n m a | orthorhombic | 3.814279 | 6.431281 | 7.327521 | data/final/MP/cifs/Ir1Si1Ta1-MP-mp-21316.cif | data/source/MP/raw/cifs/mp-21316.cif | mp-21316 | 0 | null | 2014-02-22 08:13:45 | 14.827145 | 10.17188/1196738 | @misc{osti_1196738,
author = "Persson, Kristin",
title = "Materials Data on TaSiIr (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 Sch... | {'GGA': {'task_id': 'mp-1699744'}} | 0 | 9.040577 | 520 | -114.328336 | -9.527361 | {'tags': ['Tantalum iridium silicide (1/1/1)']} | -114.328336 | -9.527361 | -0.820187 | ['xas', 'elasticity', 'bandstructure'] | true | [411884] | true | 2021-05-12 10:56:16.728000 | NM | 12 | 9 | mp-21316 | null | TaSiIr | {'functional': 'PBE', 'labels': ['Ta_pv', 'Si', 'Ir'], 'pot_type': 'paw'} | {'Ta': 1.0, 'Si': 1.0, 'Ir': 1.0} | GGA | mp-21316 | ['mp-910928', 'mp-927096', 'mp-926559', 'mp-21316', 'mp-1144382', 'mp-1417104', 'mp-1699744', 'mp-1831631', 'mp-1598883'] | 0.000015 | {'Ta': 4.0, 'Si': 4.0, 'Ir': 4.0} | 179.74922 | [] | NM | false | 62 | 0 | [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0] | 0 | 0.000015 | 0 | 0.000059 | MP | data/source/MP/cleaned/cifs/MP-mp-21316.cif | false | null | data/final/MP/graphs/Ir1Si1Ta1-MP-mp-21316.json | 0 | true | mmm | 0 | 0 | 0 | 7 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 1 | false |
Ce1Co0.9In5Ru0.1 | 2 | 0.028571 | 1 | true | Ce1Co0.9In5Ru0.1 | Ce1Co1In5 | 2.25 | Heavy_fermion | true | Ce14.286Co12.857In71.429Ru1.429 | Ce-Co-In-Ru | 4 | Supercon | Ce1Co0.9Ru0.1In5 | MP-mp-19961 | Ce1In5Co1 | Ce-Co-In | Ce14.286Co14.286In71.429 | P 4/m m m | tetragonal | 4.635989 | 4.635989 | 7.564124 | data/final/MP/cifs/Ce1Co0.9In5Ru0.1-MP-mp-19961-synth_doped.cif | data/source/MP/raw/cifs/mp-19961.cif | mp-19961 | 0 | null | 2014-02-21 14:08:25 | 7.897022 | 10.17188/1195145 | @misc{osti_1195145,
author = "Persson, Kristin",
title = "Materials Data on CeIn5Co (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-1701944'}} | 0 | 7.806263 | 520 | -28.527954 | -4.075422 | {'tags': ['Cerium cobalt indium (1/1/5)']} | -28.527954 | -4.075422 | -0.246875 | ['xas', 'bandstructure'] | true | [102108] | true | 2021-05-12 10:56:57.051000 | FM | 7 | 8 | mp-19961 | null | CeIn5Co | {'functional': 'PBE', 'labels': ['Ce', 'In_d', 'Co'], 'pot_type': 'paw'} | {'Ce': 1.0, 'In': 5.0, 'Co': 1.0} | GGA | mp-19961 | ['mp-928775', 'mp-912209', 'mp-928270', 'mp-19961', 'mp-1504062', 'mp-1701944', 'mp-1785253', 'mp-1593180'] | 0.931032 | {'Ce': 1.0, 'In': 5.0, 'Co': 1.0} | 162.571133 | [] | FM | true | 123 | 1 | [0.7, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0] | 0.005727 | 0.931032 | 1 | 0.931032 | MP | data/source/MP/cleaned/cifs/MP-mp-19961.cif | true | null | data/final/MP/graphs/Ce1Co0.9In5Ru0.1-MP-mp-19961-synth_doped.json | 0 | true | 4/mmm | 0 | 0 | 0 | 0 | 7 | 0 | 0 | 1 | 0 | 0 | 0 | 1 | false |
Ba2Ca1Cu2Tl1O8 | 3 | 0.065934 | 0.875 | true | Ba1.75Ca0.875Cu1.75Tl0.875O7 | Ba2Ca1Cu2Tl1O7 | 105.981667 | Cuprate | true | Ba14.286Ca7.143Cu14.286Tl7.143O57.142857142857146 | Ba-Ca-Cu-Tl-O | 5 | Supercon | Tl1Ba2Ca1Cu2O8 | MP-mp-632802 | Ba2Ca1Tl1Cu2O7 | Ba-Ca-Cu-Tl-O | Ba15.385Ca7.692Cu15.385Tl7.692O53.84615384615385 | P 4/m m m | tetragonal | 3.840502 | 3.840502 | 13.048748 | data/final/MP/cifs/Ba2Ca1Cu2Tl1O8-MP-mp-632802-synth_doped.cif | data/source/MP/raw/cifs/mp-632802.cif | mp-632802 | 0 | null | 2013-06-21 12:28:47 | 6.541688 | 10.17188/1279349 | @misc{osti_1279349,
author = "Persson, Kristin",
title = "Materials Data on Ba2CaTlCu2O7 (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 ... | {'GGA': {'task_id': 'mp-1742071'}} | 0.044413 | 2.89241 | 520 | -71.955297 | -5.535023 | {'tags': ['Thallium(III) calcium barium copper oxide (1/1/2/2/7)']} | -71.955297 | -5.535023 | -1.978767 | ['xas', 'bandstructure'] | true | [67128] | true | 2021-05-12 10:57:30.779000 | NM | 13 | 10 | mp-632802 | oxide | Ba2CaTlCu2O7 | {'functional': 'PBE', 'labels': ['Ba_sv', 'Ca_sv', 'Tl_d', 'Cu_pv', 'O'], 'pot_type': 'paw'} | {'Ba': 2.0, 'Ca': 1.0, 'Tl': 1.0, 'Cu': 2.0, 'O': 7.0} | GGA | mp-632802 | ['mp-699409', 'mp-632802', 'mp-732256', 'mp-743134', 'mp-1182322', 'mp-1394572', 'mp-1742071', 'mp-1785618', 'mp-1654627', 'mp-749845'] | 0.02826 | {'Ba': 2.0, 'Ca': 1.0, 'Tl': 1.0, 'Cu': 2.0, 'O': 7.0} | 192.461929 | [] | NM | false | 123 | 0 | [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0] | 0.000147 | 0.02826 | 0 | 0.02826 | MP | data/source/MP/cleaned/cifs/MP-mp-632802.cif | true | null | data/final/MP/graphs/Ba2Ca1Cu2Tl1O8-MP-mp-632802-synth_doped.json | 0 | true | 4/mmm | 0 | 0 | 0 | 0 | 7 | 0 | 0 | 1 | 0 | 0 | 0 | 1 | false |
Re2Th1 | 1 | 0 | 4 | false | Re8Th4 | Re8Th4 | 5.025 | Other | true | Re66.667Th33.333 | Re-Th | 2 | Supercon | Re2Th1 | MP-mp-1659 | Th4Re8 | Re-Th | Re66.667Th33.333 | P 63/m m c | hexagonal | 5.41279 | 5.41279 | 9.429472 | data/final/MP/cifs/Re2Th1-MP-mp-1659.cif | data/source/MP/raw/cifs/mp-1659.cif | mp-1659 | 0 | null | 2011-05-16 10:51:03 | 16.780719 | 10.17188/1182267 | @misc{osti_1182267,
author = "Persson, Kristin",
title = "Materials Data on ThRe2 (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-1704165'}} | 0 | 7.745095 | 520 | -130.368135 | -10.864011 | {'tags': ['Rhenium thorium (2/1)', 'Thorium rhenium (1/2)']} | -130.368135 | -10.864011 | -0.096374 | ['xas', 'elasticity', 'bandstructure'] | true | [650166, 109247, 601404, 109249, 650165] | true | 2021-05-12 10:56:14.760000 | NM | 12 | 10 | mp-1659 | null | ThRe2 | {'functional': 'PBE', 'labels': ['Th', 'Re_pv'], 'pot_type': 'paw'} | {'Th': 1.0, 'Re': 2.0} | GGA | mp-1659 | ['mp-905015', 'mp-919373', 'mp-918375', 'mp-1659', 'mp-1102697', 'mp-1103216', 'mp-1427897', 'mp-1704165', 'mp-1777631', 'mp-1600687'] | 0.000446 | {'Th': 4.0, 'Re': 8.0} | 239.254655 | [] | NM | false | 194 | 0 | [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0] | 0.000007 | 0.000446 | 0 | 0.001785 | MP | data/source/MP/cleaned/cifs/MP-mp-1659.cif | false | null | data/final/MP/graphs/Re2Th1-MP-mp-1659.json | 0 | true | 6/mmm | 0 | 7 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 1 | false |
B2Os1Y1 | 1 | 0 | 4 | false | B8Os4Y4 | B8Os4Y4 | 2.22 | Other | true | B50Os25Y25 | B-Os-Y | 3 | Supercon | Y1Os1B2 | MP-mp-1106229 | Y4B8Os4 | B-Os-Y | B50Os25Y25 | P n m a | orthorhombic | 5.332899 | 5.914657 | 6.391182 | data/final/MP/cifs/B2Os1Y1-MP-mp-1106229.cif | data/source/MP/raw/cifs/mp-1106229.cif | mp-1106229 | 0 | null | 2018-07-19 09:41:34 | 9.909505 | null | null | null | 0 | 6.419896 | 520 | -133.235035 | -8.32719 | {'tags': ['LuRuB2', 'Yttrium osmium boride (1/1/2)', 'YOsB2']} | -133.235035 | -8.32719 | -0.564034 | [] | false | [615149] | true | 2021-05-12 10:59:33.162000 | NM | 16 | 3 | mp-1106229 | null | YB2Os | {'functional': 'PBE', 'labels': ['Y_sv', 'B', 'Os_pv'], 'pot_type': 'paw'} | {'Y': 1.0, 'B': 2.0, 'Os': 1.0} | GGA | mp-1106229 | ['mp-1106229', 'mp-1830937', 'mp-1981540'] | 0.005406 | {'Y': 4.0, 'B': 8.0, 'Os': 4.0} | 201.592378 | [] | 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, 0.0, 0.0, 0.0] | 0.000107 | 0.005406 | 0 | 0.021624 | MP | data/source/MP/cleaned/cifs/MP-mp-1106229.cif | false | null | data/final/MP/graphs/B2Os1Y1-MP-mp-1106229.json | 0 | true | mmm | 0 | 0 | 0 | 7 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 1 | false |
Bi2Ca0.3Cu2Pr0.7Sr2O8 | 3 | 0.04 | 1 | true | Bi2Ca0.3Cu2Pr0.7Sr2O8 | Bi2Cu2Pr1Sr2O8 | 0 | Cuprate | true | Bi13.333Ca2Cu13.333Pr4.667Sr13.333O53.333333333333336 | Bi-Ca-Cu-Pr-Sr-O | 6 | Supercon | Bi2Sr2Ca0.3Pr0.7Cu2O8 | MP-mp-1208752 | Sr2Pr1Cu2Bi2O8 | Bi-Cu-Pr-Sr-O | Bi13.333Cu13.333Pr6.667Sr13.333O53.333333333333336 | I 4/m m m | tetragonal | 3.834136 | 3.834136 | 15.612086 | data/final/MP/cifs/Bi2Ca0.3Cu2Pr0.7Sr2O8-MP-mp-1208752-synth_doped.cif | data/source/MP/raw/cifs/mp-1208752.cif | mp-1208752 | 0 | null | 2019-01-12 11:36:34.547000 | 7.267492 | null | null | {'GGA': {'task_id': 'mp-1737201'}} | 0.111947 | 5.055998 | 520 | -89.977347 | -5.99849 | {'tags': ['Ba2CaCu2Tl2O8', 'high-Tc cuprate family', 'Sr2Cu2PrBi2O8']} | -89.977347 | -5.99849 | -2.116753 | [] | false | [] | true | 2021-05-12 11:00:21.818000 | NM | 15 | 4 | mp-1208752 | oxide | Sr2PrCu2(BiO4)2 | {'functional': 'PBE', 'labels': ['Sr_sv', 'Pr_3', 'Cu_pv', 'Bi', 'O'], 'pot_type': 'paw'} | {'Sr': 2.0, 'Pr': 1.0, 'Cu': 2.0, 'Bi': 2.0, 'O': 8.0} | GGA | mp-1208752 | ['mp-1208752', 'mp-1390177', 'mp-1737201', 'mp-1934574'] | 0.00202 | {'Sr': 2.0, 'Pr': 1.0, 'Cu': 2.0, 'Bi': 2.0, 'O': 8.0} | 226.019944 | [] | NM | false | 139 | 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] | 0.000009 | 0.00202 | 0 | 0.00202 | MP | data/source/MP/cleaned/cifs/MP-mp-1208752.cif | true | null | data/final/MP/graphs/Bi2Ca0.3Cu2Pr0.7Sr2O8-MP-mp-1208752-synth_doped.json | 0 | true | 4/mmm | 0 | 0 | 0 | 0 | 7 | 0 | 0 | 0 | 0 | 1 | 0 | 1 | false |
B2Mg0.95Ti0.05 | 2 | 0.033333 | 1 | true | B2Mg0.95Ti0.05 | B2Mg1 | 38.5 | Other | true | B66.667Mg31.667Ti1.667 | B-Mg-Ti | 3 | Supercon | Mg0.95Ti0.05B2 | 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/B2Mg0.95Ti0.05-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/B2Mg0.95Ti0.05-MP-mp-763-synth_doped.json | 0 | true | 6/mmm | 0 | 7 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 1 | false |
Ge1.96La1Pd2Sn0.04 | 2 | 0.016 | 1 | true | Ge1.96La1Pd2Sn0.04 | Ge2La1Pd2 | 0.82 | Other | true | Ge39.2La20Pd40Sn0.8 | Ge-La-Pd-Sn | 4 | Supercon | La1Pd2Ge1.96Sn0.04 | MP-mp-21033 | La1Ge2Pd2 | Ge-La-Pd | Ge40La20Pd40 | I 4/m m m | tetragonal | 4.42129 | 4.42129 | 5.970614 | data/final/MP/cifs/Ge1.96La1Pd2Sn0.04-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/Ge1.96La1Pd2Sn0.04-MP-mp-21033-synth_doped.json | 0 | true | 4/mmm | 0 | 0 | 0 | 0 | 7 | 0 | 0 | 0 | 0 | 1 | 0 | 1 | false |
As1Ru1Ti1 | 1 | 0 | 6 | false | As6Ru6Ti6 | As6Ru6Ti6 | 0 | Other | true | As33.333Ru33.333Ti33.333 | As-Ru-Ti | 3 | Supercon | Ti1Ru1As1 | MP-mp-1208217 | Ti6As6Ru6 | As-Ru-Ti | As33.333Ru33.333Ti33.333 | I m a 2 | orthorhombic | 6.557322 | 7.497117 | 7.357762 | data/final/MP/cifs/As1Ru1Ti1-MP-mp-1208217.cif | data/source/MP/raw/cifs/mp-1208217.cif | mp-1208217 | 0 | null | 2019-01-12 11:10:35.596000 | 8.181825 | null | null | {'GGA': {'task_id': 'mp-1670825'}} | 0 | 8.150851 | 520 | -143.879317 | -7.993295 | {'tags': ['TiFeSi', 'Ruthenium titanium arsenide (1/1/1)', 'TiRuAs']} | -143.879317 | -7.993295 | -0.716962 | ['bandstructure'] | true | [611300] | true | 2021-05-12 10:58:39.488000 | NM | 18 | 4 | mp-1208217 | null | TiAsRu | {'functional': 'PBE', 'labels': ['Ti_pv', 'As', 'Ru_pv'], 'pot_type': 'paw'} | {'Ti': 1.0, 'As': 1.0, 'Ru': 1.0} | GGA | mp-1208217 | ['mp-1208217', 'mp-1475441', 'mp-1670825', 'mp-1604394'] | 0.000522 | {'Ti': 6.0, 'As': 6.0, 'Ru': 6.0} | 272.598789 | [] | NM | false | 46 | 0 | [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0] | 0.000011 | 0.000522 | 0 | 0.003133 | MP | data/source/MP/cleaned/cifs/MP-mp-1208217.cif | false | null | data/final/MP/graphs/As1Ru1Ti1-MP-mp-1208217.json | 0 | true | mm2 | 0 | 0 | 0 | 6 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 1 | false |
Ce0.91La0.09Ru2 | 3 | 0.06 | 2 | false | Ce1.82La0.18Ru4 | Ce2Ru4 | 5.91 | Heavy_fermion | true | Ce30.333La3Ru66.667 | Ce-La-Ru | 3 | Supercon | Ce0.91La0.09Ru2 | MP-mp-607 | Ce2Ru4 | Ce-Ru | Ce33.333Ru66.667 | F d -3 m | cubic | 5.359031 | 5.359031 | 5.359031 | data/final/MP/cifs/Ce0.91La0.09Ru2-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/Ce0.91La0.09Ru2-MP-mp-607-synth_doped.json | 0 | true | m-3m | 6 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | false |
Ga0.05Nb3Sn0.95 | 2 | 0.025 | 2 | false | Ga0.1Nb6Sn1.9 | Nb6Sn2 | 18.3 | Other | true | Ga1.25Nb75Sn23.75 | Ga-Nb-Sn | 3 | Supercon | Nb3Ga0.05Sn0.95 | MP-mp-1326 | Nb6Sn2 | Nb-Sn | Nb75Sn25 | P m -3 n | cubic | 5.334611 | 5.334611 | 5.334611 | data/final/MP/cifs/Ga0.05Nb3Sn0.95-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/Ga0.05Nb3Sn0.95-MP-mp-1326-synth_doped.json | 0 | true | m-3m | 6 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 1 | false |
Ca0.1Fe1La0.9P1O1 | 2 | 0.05 | 2 | false | Ca0.2Fe2La1.8P2O2 | Fe2La2P2O2 | 5.67 | Ferrite | true | Ca2.5Fe25La22.5P25O25 | Ca-Fe-La-P-O | 5 | Supercon | La0.9Ca0.1Fe1P1O1 | MP-mp-510668 | La2Fe2P2O2 | Fe-La-P-O | Fe25La25P25O25 | P 4/n m m | tetragonal | 4.068879 | 4.068879 | 9.084981 | data/final/MP/cifs/Ca0.1Fe1La0.9P1O1-MP-mp-510668-synth_doped.cif | data/source/MP/raw/cifs/mp-510668.cif | mp-510668 | 0 | null | 2014-02-26 04:17:37 | 5.337337 | null | null | {'GGA+U': {'task_id': 'mp-1704083'}} | 0.390395 | 6.292416 | 520 | -55.526691 | -6.940836 | {'tags': []} | -55.526691 | -6.940836 | -1.734767 | ['xas', 'bandstructure'] | true | [162724, 420381, 391428] | true | 2021-05-12 10:57:15.388000 | FM | 8 | 7 | mp-510668 | oxide | LaFePO | {'functional': 'PBE', 'labels': ['La', 'Fe_pv', 'P', 'O'], 'pot_type': 'paw'} | {'La': 1.0, 'Fe': 1.0, 'P': 1.0, 'O': 1.0} | GGA+U | mp-510668 | ['mp-542977', 'mp-510668', 'mp-1422599', 'mp-1704083', 'mp-1768909', 'mp-1779846', 'mp-1595432'] | 3.95131 | {'La': 2.0, 'Fe': 2.0, 'P': 2.0, 'O': 2.0} | 150.408913 | [] | FM | true | 129 | 1 | [0.0, 0.0, 3.7, 3.7, 0.0, 0.0, 0.0, 0.0] | 0.052541 | 3.95131 | 2 | 7.90262 | MP | data/source/MP/cleaned/cifs/MP-mp-510668.cif | true | null | data/final/MP/graphs/Ca0.1Fe1La0.9P1O1-MP-mp-510668-synth_doped.json | 0 | true | 4/mmm | 0 | 0 | 0 | 0 | 7 | 0 | 0 | 1 | 0 | 0 | 0 | 1 | false |
Fe2P2Sc2Sr4O6 | 1 | 0 | 1 | true | Fe2P2Sc2Sr4O6 | Fe2P2Sc2Sr4O6 | 15.25 | Ferrite | true | Fe12.5P12.5Sc12.5Sr25O37.5 | Fe-P-Sc-Sr-O | 5 | Supercon | Fe2P2Sr4Sc2O6 | MP-mp-1189114 | Sr4Sc2Fe2P2O6 | Fe-P-Sc-Sr-O | Fe12.5P12.5Sc12.5Sr25O37.5 | P 4/n m m | tetragonal | 4.081757 | 4.081757 | 16.068628 | data/final/MP/cifs/Fe2P2Sc2Sr4O6-MP-mp-1189114.cif | data/source/MP/raw/cifs/mp-1189114.cif | mp-1189114 | 0 | null | 2019-01-11 19:57:03.286000 | 4.404028 | null | null | null | 0.184159 | 4.050153 | 520 | -107.891652 | -6.743228 | {'tags': []} | -107.891652 | -6.743228 | -2.478022 | [] | false | [168586] | true | 2021-05-12 10:59:54.607000 | FM | 16 | 3 | mp-1189114 | oxide | Sr2ScFePO3 | {'functional': 'PBE', 'labels': ['Sr_sv', 'Sc_sv', 'Fe_pv', 'P', 'O'], 'pot_type': 'paw'} | {'Sr': 2.0, 'Sc': 1.0, 'Fe': 1.0, 'P': 1.0, 'O': 3.0} | GGA+U | mp-1189114 | ['mp-1189114', 'mp-1871527', 'mp-1987226'] | 3.954478 | {'Sr': 4.0, 'Sc': 2.0, 'Fe': 2.0, 'P': 2.0, 'O': 6.0} | 267.715237 | [] | FM | true | 129 | 1 | [0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 3.6, 3.6, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0] | 0.029542 | 3.954478 | 2 | 7.908955 | MP | data/source/MP/cleaned/cifs/MP-mp-1189114.cif | false | null | data/final/MP/graphs/Fe2P2Sc2Sr4O6-MP-mp-1189114.json | 0 | true | 4/mmm | 0 | 0 | 0 | 0 | 7 | 0 | 0 | 1 | 0 | 0 | 0 | 1 | false |
As1F0.18Fe1Sm1O0.82 | 3 | 0.09 | 2 | false | As2F0.36Fe2Sm2O1.64 | As2Fe2Sm2O2 | 45 | Ferrite | true | As25F4.5Fe25Sm25O20.5 | As-F-Fe-Sm-O | 5 | Supercon | Sm1Fe1As1F0.18O0.82 | MP-mp-20349 | Sm2Fe2As2O2 | As-Fe-Sm-O | As25Fe25Sm25O25 | P 4/n m m | tetragonal | 4.026492 | 4.026492 | 9.046755 | data/final/MP/cifs/As1F0.18Fe1Sm1O0.82-MP-mp-20349-synth_doped.cif | data/source/MP/raw/cifs/mp-20349.cif | mp-20349 | 0 | null | 2014-02-19 11:24:42 | 6.727803 | null | null | {'GGA+U': {'task_id': 'mp-1695938'}} | 0.301572 | 3.776856 | 520 | -52.734071 | -6.591759 | {'tags': ['Samarium iron arsenic oxide (1/1/1/1)']} | -52.734071 | -6.591759 | -1.62859 | ['xas', 'elasticity', 'bandstructure'] | true | [236652, 236653, 422002, 163457, 163458] | true | 2021-05-12 10:56:16.728000 | FM | 8 | 10 | mp-20349 | oxide | SmFeAsO | {'functional': 'PBE', 'labels': ['Sm_3', 'Fe_pv', 'As', 'O'], 'pot_type': 'paw'} | {'Sm': 1.0, 'Fe': 1.0, 'As': 1.0, 'O': 1.0} | GGA+U | mp-20349 | ['mp-24944', 'mp-1078897', 'mp-1079866', 'mp-1173321', 'mp-20349', 'mp-1425472', 'mp-1695938', 'mp-1772503', 'mp-1789694', 'mp-1588381'] | 3.757299 | {'Sm': 2.0, 'Fe': 2.0, 'As': 2.0, 'O': 2.0} | 146.671762 | [] | FM | true | 129 | 1 | [0.0, 0.0, 3.5, 3.5, -0.0, -0.0, -0.0, -0.0] | 0.051234 | 3.757299 | 2 | 7.514598 | MP | data/source/MP/cleaned/cifs/MP-mp-20349.cif | true | null | data/final/MP/graphs/As1F0.18Fe1Sm1O0.82-MP-mp-20349-synth_doped.json | 0 | true | 4/mmm | 0 | 0 | 0 | 0 | 7 | 0 | 0 | 1 | 0 | 0 | 0 | 1 | false |
As2Fe1.75Rh0.25Sr1 | 3 | 0.1 | 1 | true | As2Fe1.75Rh0.25Sr1 | As2Fe2Sr1 | 21.9 | Ferrite | true | As40Fe35Rh5Sr20 | As-Fe-Rh-Sr | 4 | Supercon | Sr1Fe1.75Rh0.25As2 | MP-mp-4488 | Sr1Fe2As2 | As-Fe-Sr | As40Fe40Sr20 | I 4/m m m | tetragonal | 3.97298 | 3.97298 | 6.455233 | data/final/MP/cifs/As2Fe1.75Rh0.25Sr1-MP-mp-4488-synth_doped.cif | data/source/MP/raw/cifs/mp-4488.cif | mp-4488 | 0 | null | 2011-05-13 03:37:13 | 6.319999 | 10.17188/1208187 | @misc{osti_1208187,
author = "Persson, Kristin",
title = "Materials Data on Sr(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-1672865'}} | 0 | 5.133973 | 520 | -30.618989 | -6.123798 | {'tags': ['Strontium diiron arsenide - HT', 'Strontium diiron arsenide', 'Strontium diiron diarsenide', 'Iron strontium arsenide (2/1/2)', 'Strontium diiron arsenide - LT']} | -30.618989 | -6.123798 | -0.534248 | ['xas', 'elasticity', 'bandstructure'] | true | [182330, 181993, 610527, 163209, 163208, 163869] | true | 2021-05-12 10:56:20.740000 | NM | 5 | 8 | mp-4488 | null | Sr(FeAs)2 | {'functional': 'PBE', 'labels': ['Sr_sv', 'Fe_pv', 'As'], 'pot_type': 'paw'} | {'Sr': 1.0, 'Fe': 2.0, 'As': 2.0} | GGA | mp-4488 | ['mp-906356', 'mp-920135', 'mp-919110', 'mp-4488', 'mp-1439153', 'mp-1672865', 'mp-1873948', 'mp-1592272'] | 0.002921 | {'Sr': 1.0, 'Fe': 2.0, 'As': 2.0} | 91.737759 | [] | NM | false | 139 | 0 | [0.0, 0.0, 0.0, 0.0, 0.0] | 0.000032 | 0.002921 | 0 | 0.002921 | MP | data/source/MP/cleaned/cifs/MP-mp-4488.cif | true | null | data/final/MP/graphs/As2Fe1.75Rh0.25Sr1-MP-mp-4488-synth_doped.json | 0 | true | 4/mmm | 0 | 0 | 0 | 0 | 7 | 0 | 0 | 0 | 0 | 1 | 0 | 1 | false |
B0.8Nb5Si2.2 | 3 | 0.138889 | 2 | false | B1.6Nb10Si4.4 | B2Nb10Si6 | 6.6 | Other | true | B10Nb62.5Si27.5 | B-Nb-Si | 3 | Supercon | Nb5Si2.2B0.8 | MP-mp-1106165 | Nb10Si6B2 | B-Nb-Si | B11.111Nb55.556Si33.333 | P 63/m c m | hexagonal | 5.310039 | 7.673268 | 7.673269 | data/final/MP/cifs/B0.8Nb5Si2.2-MP-mp-1106165-synth_doped.cif | data/source/MP/raw/cifs/mp-1106165.cif | mp-1106165 | 0 | null | 2018-07-19 08:44:17 | 6.863841 | null | null | {'GGA': {'task_id': 'mp-1708629'}} | 0 | 7.308931 | 520 | -159.354649 | -8.853036 | {'tags': ['Niobium silicide boride (5/3/1)']} | -159.354649 | -8.853036 | -0.666941 | ['bandstructure'] | true | [614916] | true | 2021-05-12 10:58:22.271000 | NM | 18 | 5 | mp-1106165 | null | Nb5Si3B | {'functional': 'PBE', 'labels': ['Nb_pv', 'Si', 'B'], 'pot_type': 'paw'} | {'Nb': 5.0, 'Si': 3.0, 'B': 1.0} | GGA | mp-1106165 | ['mp-1106165', 'mp-1415924', 'mp-1708629', 'mp-1938688', 'mp-1604572'] | 0.001203 | {'Nb': 10.0, 'Si': 6.0, 'B': 2.0} | 270.76289 | [] | NM | false | 193 | 0 | [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0] | 0.000009 | 0.001203 | 0 | 0.002406 | MP | data/source/MP/cleaned/cifs/MP-mp-1106165.cif | true | null | data/final/MP/graphs/B0.8Nb5Si2.2-MP-mp-1106165-synth_doped.json | 0 | true | 6/mmm | 0 | 7 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 1 | false |
Ce0.13Cu1La1.87O4 | 2 | 0.037143 | 1 | true | Ce0.13Cu1La1.87O4 | Cu1La2O4 | 21.833333 | Cuprate | true | Ce1.857Cu14.286La26.714O57.142857142857146 | Ce-Cu-La-O | 4 | Supercon | La1.87Ce0.13Cu1O4 | 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/Ce0.13Cu1La1.87O4-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/Ce0.13Cu1La1.87O4-MP-mp-1077929-synth_doped.json | 0 | true | 4/mmm | 0 | 0 | 0 | 0 | 7 | 0 | 0 | 0 | 0 | 1 | 0 | 1 | false |
Ba2Cs0.15Cu3Y0.85O6.5 | 2 | 0.024 | 2 | false | Ba4Cs0.3Cu6Y1.7O13 | Ba4Cu6Y2O13 | 90.4 | Cuprate | true | Ba16Cs1.2Cu24Y6.8O52 | Ba-Cs-Cu-Y-O | 5 | Supercon | Y0.85Cs0.15Ba2Cu3O6.5 | MP-mp-20897 | Ba4Y2Cu6O13 | Ba-Cu-Y-O | Ba16Cu24Y8O52 | P m m m | orthorhombic | 3.909175 | 7.72064 | 11.972045 | data/final/MP/cifs/Ba2Cs0.15Cu3Y0.85O6.5-MP-mp-20897-synth_doped.cif | data/source/MP/raw/cifs/mp-20897.cif | mp-20897 | 0 | null | 2014-02-25 20:12:33 | 6.049594 | 10.17188/1196091 | @misc{osti_1196091,
author = "Persson, Kristin",
title = "Materials Data on Ba4Y2Cu6O13 (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 th... | {'GGA': {'task_id': 'mp-1669318'}} | 0.022375 | 3.31128 | 520 | -155.754769 | -6.230191 | {'tags': ['Yttrium barium copper oxide (1/2/3/6.5)', 'Yttrium barium copper oxide (2/4/6/13)']} | -155.754769 | -6.230191 | -2.206328 | ['xas', 'elasticity', 'bandstructure'] | true | [96019, 96018, 390001, 75697, 73896, 96020, 96017, 96016] | true | 2021-05-12 10:56:14.760000 | NM | 25 | 8 | mp-20897 | oxide | Ba4Y2Cu6O13 | {'functional': 'PBE', 'labels': ['Ba_sv', 'Y_sv', 'Cu_pv', 'O'], 'pot_type': 'paw'} | {'Ba': 4.0, 'Y': 2.0, 'Cu': 6.0, 'O': 13.0} | GGA | mp-20897 | ['mp-993255', 'mp-991266', 'mp-20897', 'mp-1435084', 'mp-1669318', 'mp-1838426', 'mp-994634', 'mp-1584471'] | 0.006014 | {'Ba': 4.0, 'Y': 2.0, 'Cu': 6.0, 'O': 13.0} | 361.332275 | [] | NM | false | 47 | 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] | 0.000017 | 0.006014 | 0 | 0.006014 | MP | data/source/MP/cleaned/cifs/MP-mp-20897.cif | true | null | data/final/MP/graphs/Ba2Cs0.15Cu3Y0.85O6.5-MP-mp-20897-synth_doped.json | 0 | true | mmm | 0 | 0 | 0 | 7 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 1 | false |
Al1.825La1Si0.175 | 3 | 0.116667 | 2 | false | Al3.65La2Si0.35 | Al4La2 | 0 | Other | true | Al60.833La33.333Si5.833 | Al-La-Si | 3 | Supercon | La1Al1.825Si0.175 | MP-mp-2694 | La2Al4 | Al-La | Al66.667La33.333 | F d -3 m | cubic | 5.758103 | 5.758103 | 5.758103 | data/final/MP/cifs/Al1.825La1Si0.175-MP-mp-2694-synth_doped.cif | data/source/MP/raw/cifs/mp-2694.cif | mp-2694 | 0 | null | 2011-05-12 21:07:48 | 4.744791 | 10.17188/1201263 | @misc{osti_1201263,
author = "Persson, Kristin",
title = "Materials Data on LaAl2 (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-1686658'}} | 0 | 8.109724 | 520 | -27.86055 | -4.643425 | {'tags': ['Aluminium lanthanum (2/1)']} | -27.86055 | -4.643425 | -0.501039 | ['xas', 'elasticity', 'bandstructure'] | true | [608275, 608277, 608265, 608290, 608288, 57933, 608270, 608269, 603920, 608272, 608286, 608273, 608289, 604450, 608266] | true | 2021-05-12 10:56:18.721000 | NM | 6 | 10 | mp-2694 | null | LaAl2 | {'functional': 'PBE', 'labels': ['La', 'Al'], 'pot_type': 'paw'} | {'La': 1.0, 'Al': 2.0} | GGA | mp-2694 | ['mp-940230', 'mp-925817', 'mp-940644', 'mp-2694', 'mp-1258643', 'mp-1440554', 'mp-1686658', 'mp-1787219', 'mp-1596037', 'mp-1594760'] | 0.000887 | {'La': 2.0, 'Al': 4.0} | 134.996775 | [] | NM | false | 227 | 0 | [0, 0, 0, 0, 0, 0] | 0.000013 | 0.000887 | 0 | 0.001774 | MP | data/source/MP/cleaned/cifs/MP-mp-2694.cif | true | null | data/final/MP/graphs/Al1.825La1Si0.175-MP-mp-2694-synth_doped.json | 0 | true | m-3m | 6 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | false |
Co0.02Nb3Rh0.98 | 2 | 0.01 | 2 | false | Co0.04Nb6Rh1.96 | Nb6Rh2 | 2.28 | Other | true | Co0.5Nb75Rh24.5 | Co-Nb-Rh | 3 | Supercon | Co0.02Nb3Rh0.98 | MP-mp-1545 | Nb6Rh2 | Nb-Rh | Nb75Rh25 | P m -3 n | cubic | 5.186072 | 5.186072 | 5.186072 | data/final/MP/cifs/Co0.02Nb3Rh0.98-MP-mp-1545-synth_doped.cif | data/source/MP/raw/cifs/mp-1545.cif | mp-1545 | 0 | null | 2011-05-14 11:20:25 | 9.086568 | 10.17188/1191190 | @misc{osti_1191190,
author = "Persson, Kristin",
title = "Materials Data on Nb3Rh (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-1700041'}} | 0 | 5.487065 | 520 | -77.3743 | -9.671788 | {'tags': ['Niobium rhodium (3/1)']} | -77.3743 | -9.671788 | -0.254732 | ['xas', 'elasticity', 'bandstructure'] | true | [105216, 645269] | true | 2021-05-12 10:56:12.755000 | NM | 8 | 8 | mp-1545 | null | Nb3Rh | {'functional': 'PBE', 'labels': ['Nb_pv', 'Rh_pv'], 'pot_type': 'paw'} | {'Nb': 3.0, 'Rh': 1.0} | GGA | mp-1545 | ['mp-942004', 'mp-943019', 'mp-935201', 'mp-1545', 'mp-1433570', 'mp-1700041', 'mp-1786474', 'mp-1591392'] | 0.000217 | {'Nb': 6.0, 'Rh': 2.0} | 139.481184 | [] | NM | false | 223 | 0 | [0, 0, 0, 0, 0, 0, 0, 0] | 0.000003 | 0.000217 | 0 | 0.000433 | MP | data/source/MP/cleaned/cifs/MP-mp-1545.cif | true | null | data/final/MP/graphs/Co0.02Nb3Rh0.98-MP-mp-1545-synth_doped.json | 0 | true | m-3m | 6 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 1 | false |
Ga3Ti1 | 1 | 0 | 1 | true | Ga3Ti1 | Ga3Ti1 | 0 | Other | true | Ga75Ti25 | Ga-Ti | 2 | Supercon | Ga3Ti1 | MP-mp-2731 | Ti1Ga3 | Ga-Ti | Ga75Ti25 | I 4/m m m | tetragonal | 3.805786 | 3.805786 | 5.165036 | data/final/MP/cifs/Ga3Ti1-MP-mp-2731.cif | data/source/MP/raw/cifs/mp-2731.cif | mp-2731 | 0 | null | 2011-05-13 02:51:22 | 6.684292 | 10.17188/1201518 | @misc{osti_1201518,
author = "Persson, Kristin",
title = "Materials Data on TiGa3 (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 Sch... | {'GGA': {'task_id': 'mp-993526'}} | 0 | 5.033734 | 520 | -18.47403 | -4.618507 | {'tags': ['Gallium titanium (3/1)', 'Titanium gallium (1/3)']} | -18.47403 | -4.618507 | -0.373562 | ['xas', 'elasticity', 'bandstructure'] | true | [103994, 103993, 98937] | true | 2021-05-12 10:56:18.721000 | NM | 4 | 7 | mp-2731 | null | TiGa3 | {'functional': 'PBE', 'labels': ['Ti_pv', 'Ga_d'], 'pot_type': 'paw'} | {'Ti': 1.0, 'Ga': 3.0} | GGA | mp-2731 | ['mp-993526', 'mp-991602', 'mp-2731', 'mp-1439702', 'mp-1792205', 'mp-994835', 'mp-1596166'] | 0.0008 | {'Ti': 1.0, 'Ga': 3.0} | 63.853933 | [] | NM | false | 139 | 0 | [0, 0, 0, 0] | 0.000013 | 0.0008 | 0 | 0.0008 | MP | data/source/MP/cleaned/cifs/MP-mp-2731.cif | false | null | data/final/MP/graphs/Ga3Ti1-MP-mp-2731.json | 0 | true | 4/mmm | 0 | 0 | 0 | 0 | 7 | 0 | 0 | 0 | 0 | 1 | 0 | 1 | false |
Ga1Mo3 | 1 | 0 | 2 | false | Ga2Mo6 | Ga2Mo6 | 0.76 | Other | true | Ga25Mo75 | Ga-Mo | 2 | Supercon | Ga1Mo3 | MP-mp-2377 | Ga2Mo6 | Ga-Mo | Ga25Mo75 | P m -3 n | cubic | 4.976645 | 4.976645 | 4.976645 | data/final/MP/cifs/Ga1Mo3-MP-mp-2377.cif | data/source/MP/raw/cifs/mp-2377.cif | mp-2377 | 0 | null | 2011-05-14 13:41:04 | 9.633795 | 10.17188/1199715 | @misc{osti_1199715,
author = "Persson, Kristin",
title = "Materials Data on GaMo3 (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-1699761'}} | 0 | 7.636712 | 520 | -72.469716 | -9.058714 | {'tags': ['Gallium molybdenum (1/3)']} | -72.469716 | -9.058714 | -0.167458 | ['xas', 'bandstructure'] | true | [634695, 634697, 103816] | true | 2021-05-12 10:56:59.077000 | NM | 8 | 8 | mp-2377 | null | GaMo3 | {'functional': 'PBE', 'labels': ['Ga_d', 'Mo_pv'], 'pot_type': 'paw'} | {'Ga': 1.0, 'Mo': 3.0} | GGA | mp-2377 | ['mp-941638', 'mp-934893', 'mp-941323', 'mp-2377', 'mp-1434595', 'mp-1699761', 'mp-1803954', 'mp-1590026'] | 0.006205 | {'Ga': 2.0, 'Mo': 6.0} | 123.256544 | [] | NM | false | 223 | 0 | [0, 0, 0, 0, 0, 0, 0, 0] | 0.000101 | 0.006205 | 0 | 0.01241 | MP | data/source/MP/cleaned/cifs/MP-mp-2377.cif | false | null | data/final/MP/graphs/Ga1Mo3-MP-mp-2377.json | 0 | true | m-3m | 6 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 1 | false |
Ba0.54Bi1K0.46O3 | 3 | 0.050667 | 3 | false | Ba1.62Bi3K1.38O9 | Ba2Bi3K1O9 | 20 | Oxide | true | Ba10.8Bi20K9.2O60 | Ba-Bi-K-O | 4 | Supercon | Ba0.54K0.46Bi1O3 | 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/Ba0.54Bi1K0.46O3-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/Ba0.54Bi1K0.46O3-MP-mp-1223518-synth_doped.json | 0 | true | -3m | 0 | 0 | 0 | 0 | 0 | 0 | 6 | 1 | 0 | 0 | 0 | 1 | false |
Au2In1Yb1 | 1 | 0 | 1 | true | Au2In1Yb1 | Au2In1Yb1 | 0 | Heavy_fermion | true | Au50In25Yb25 | Au-In-Yb | 3 | Supercon | Au2In1Yb1 | MP-mp-568537 | Yb1In1Au2 | Au-In-Yb | Au50In25Yb25 | F m -3 m | cubic | 4.958958 | 4.958958 | 4.958958 | data/final/MP/cifs/Au2In1Yb1-MP-mp-568537.cif | data/source/MP/raw/cifs/mp-568537.cif | mp-568537 | 0 | null | 2014-02-16 08:45:55 | 13.129376 | 10.17188/1274485 | @misc{osti_1274485,
author = "Persson, Kristin",
title = "Materials Data on YbInAu2 (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 S... | {'GGA': {'task_id': 'mp-1703176'}} | 0 | 5.204482 | 520 | -13.612969 | -3.403242 | {'tags': ['Gold indium ytterbium (2/1/1)']} | -13.612969 | -3.403242 | -0.693478 | ['xas', 'elasticity', 'bandstructure'] | true | [58516] | true | 2021-05-12 10:56:22.739000 | NM | 4 | 8 | mp-568537 | null | YbInAu2 | {'functional': 'PBE', 'labels': ['Yb_2', 'In_d', 'Au'], 'pot_type': 'paw'} | {'Yb': 1.0, 'In': 1.0, 'Au': 2.0} | GGA | mp-568537 | ['mp-1001572', 'mp-1003682', 'mp-568537', 'mp-1438249', 'mp-1703176', 'mp-1801158', 'mp-1008981', 'mp-1594064'] | 0.001044 | {'Yb': 1.0, 'In': 1.0, 'Au': 2.0} | 86.229597 | [] | NM | false | 225 | 0 | [0, 0, 0, 0] | 0.000012 | 0.001044 | 0 | 0.001044 | MP | data/source/MP/cleaned/cifs/MP-mp-568537.cif | false | null | data/final/MP/graphs/Au2In1Yb1-MP-mp-568537.json | 0 | true | m-3m | 6 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | false |
Nb3Os0.05Rh0.95 | 2 | 0.025 | 2 | false | Nb6Os0.1Rh1.9 | Nb6Rh2 | 2.39 | Other | true | Nb75Os1.25Rh23.75 | Nb-Os-Rh | 3 | Supercon | Nb3Rh0.95Os0.05 | MP-mp-1545 | Nb6Rh2 | Nb-Rh | Nb75Rh25 | P m -3 n | cubic | 5.186072 | 5.186072 | 5.186072 | data/final/MP/cifs/Nb3Os0.05Rh0.95-MP-mp-1545-synth_doped.cif | data/source/MP/raw/cifs/mp-1545.cif | mp-1545 | 0 | null | 2011-05-14 11:20:25 | 9.086568 | 10.17188/1191190 | @misc{osti_1191190,
author = "Persson, Kristin",
title = "Materials Data on Nb3Rh (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-1700041'}} | 0 | 5.487065 | 520 | -77.3743 | -9.671788 | {'tags': ['Niobium rhodium (3/1)']} | -77.3743 | -9.671788 | -0.254732 | ['xas', 'elasticity', 'bandstructure'] | true | [105216, 645269] | true | 2021-05-12 10:56:12.755000 | NM | 8 | 8 | mp-1545 | null | Nb3Rh | {'functional': 'PBE', 'labels': ['Nb_pv', 'Rh_pv'], 'pot_type': 'paw'} | {'Nb': 3.0, 'Rh': 1.0} | GGA | mp-1545 | ['mp-942004', 'mp-943019', 'mp-935201', 'mp-1545', 'mp-1433570', 'mp-1700041', 'mp-1786474', 'mp-1591392'] | 0.000217 | {'Nb': 6.0, 'Rh': 2.0} | 139.481184 | [] | NM | false | 223 | 0 | [0, 0, 0, 0, 0, 0, 0, 0] | 0.000003 | 0.000217 | 0 | 0.000433 | MP | data/source/MP/cleaned/cifs/MP-mp-1545.cif | true | null | data/final/MP/graphs/Nb3Os0.05Rh0.95-MP-mp-1545-synth_doped.json | 0 | true | m-3m | 6 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 1 | false |
As1Hf1Ru1 | 1 | 0 | 3 | false | As3Hf3Ru3 | As3Hf3Ru3 | 3.193333 | Other | true | As33.333Hf33.333Ru33.333 | As-Hf-Ru | 3 | Supercon | Hf1Ru1As1 | MP-mp-1079079 | Hf3As3Ru3 | As-Hf-Ru | As33.333Hf33.333Ru33.333 | P -6 2 m | hexagonal | 3.920126 | 6.602172 | 6.602172 | data/final/MP/cifs/As1Hf1Ru1-MP-mp-1079079.cif | data/source/MP/raw/cifs/mp-1079079.cif | mp-1079079 | 0 | null | 2018-04-14 00:28:26 | 11.933276 | null | null | {'GGA': {'task_id': 'mp-1699512'}} | 0 | 7.660614 | 520 | -78.772621 | -8.752513 | {'tags': ['ZrNiAl', 'Hafnium ruthenium arsenide (1/1/1)', 'HfRuAs ht']} | -78.772621 | -8.752513 | -0.788948 | ['bandstructure'] | true | [604605, 610654] | true | 2021-05-12 10:58:16.596000 | NM | 9 | 6 | mp-1079079 | null | HfAsRu | {'functional': 'PBE', 'labels': ['Hf_pv', 'As', 'Ru_pv'], 'pot_type': 'paw'} | {'Hf': 1.0, 'As': 1.0, 'Ru': 1.0} | GGA | mp-1079079 | ['mp-1079079', 'mp-1079899', 'mp-1413913', 'mp-1699512', 'mp-1871522', 'mp-1593929'] | 0.006565 | {'Hf': 3.0, 'As': 3.0, 'Ru': 3.0} | 147.980453 | [] | NM | false | 189 | 0 | [0, 0, 0, 0, 0, 0, 0, 0, 0] | 0.000133 | 0.006565 | 0 | 0.019696 | MP | data/source/MP/cleaned/cifs/MP-mp-1079079.cif | false | null | data/final/MP/graphs/As1Hf1Ru1-MP-mp-1079079.json | 0 | true | -62m | 0 | 6 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 1 | false |
Ag1Be2 | 1 | 0 | 2 | false | Ag2Be4 | Ag2Be4 | 0 | Other | true | Ag33.333Be66.667 | Ag-Be | 2 | Supercon | Ag1Be2 | MP-mp-603 | Be4Ag2 | Ag-Be | Ag33.333Be66.667 | F d -3 m | cubic | 4.539494 | 4.539494 | 4.539494 | data/final/MP/cifs/Ag1Be2-MP-mp-603.cif | data/source/MP/raw/cifs/mp-603.cif | mp-603 | 0 | null | 2011-05-12 22:03:03 | 6.320797 | 10.17188/1277351 | @misc{osti_1277351,
author = "Persson, Kristin",
title = "Materials Data on Be2Ag (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-1702890'}} | 0.02626 | 4.433832 | 520 | -20.465203 | -3.410867 | {'tags': ['Silver beryllium (1/2)']} | -20.465203 | -3.410867 | 0.02626 | ['xas', 'elasticity', 'bandstructure'] | true | [604819, 57347] | true | 2021-05-12 10:56:27.046000 | NM | 6 | 8 | mp-603 | null | Be2Ag | {'functional': 'PBE', 'labels': ['Be_sv', 'Ag'], 'pot_type': 'paw'} | {'Be': 2.0, 'Ag': 1.0} | GGA | mp-603 | ['mp-933167', 'mp-943511', 'mp-943362', 'mp-603', 'mp-1441097', 'mp-1702890', 'mp-1783727', 'mp-1590210'] | 0.000086 | {'Be': 4.0, 'Ag': 2.0} | 66.146572 | [] | NM | false | 227 | 0 | [0, 0, 0, 0, 0, 0] | 0.000003 | 0.000086 | 0 | 0.000171 | MP | data/source/MP/cleaned/cifs/MP-mp-603.cif | false | null | data/final/MP/graphs/Ag1Be2-MP-mp-603.json | 0 | true | m-3m | 6 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | false |
Ge1V1Zr1 | 1 | 0 | 2 | false | Ge2V2Zr2 | Ge2V2Zr2 | 6 | Other | true | Ge33.333V33.333Zr33.333 | Ge-V-Zr | 3 | Supercon | Zr1V1Ge1 | MP-mp-10311 | Zr2V2Ge2 | Ge-V-Zr | Ge33.333V33.333Zr33.333 | I 4/m m m | tetragonal | 3.753202 | 3.753202 | 7.759566 | data/final/MP/cifs/Ge1V1Zr1-MP-mp-10311.cif | data/source/MP/raw/cifs/mp-10311.cif | mp-10311 | 0 | null | 2011-05-29 05:26:19 | 6.945397 | 10.17188/1186953 | @misc{osti_1186953,
author = "Persson, Kristin",
title = "Materials Data on ZrVGe (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 Sch... | {'GGA': {'task_id': 'mp-1701053'}} | 0 | 5.022759 | 520 | -48.478674 | -8.079779 | {'tags': ['Zirconium vanadium germanide (1/1/1)']} | -48.478674 | -8.079779 | -0.661567 | ['xas', 'elasticity', 'bandstructure'] | true | [88210] | true | 2021-05-12 10:56:10.715000 | NM | 6 | 8 | mp-10311 | null | ZrVGe | {'functional': 'PBE', 'labels': ['Zr_sv', 'V_pv', 'Ge_d'], 'pot_type': 'paw'} | {'Zr': 1.0, 'V': 1.0, 'Ge': 1.0} | GGA | mp-10311 | ['mp-926335', 'mp-910581', 'mp-926881', 'mp-10311', 'mp-1428017', 'mp-1701053', 'mp-1797359', 'mp-1592546'] | 0.000105 | {'Zr': 2.0, 'V': 2.0, 'Ge': 2.0} | 102.713477 | [] | NM | false | 139 | 0 | [0, 0, 0, 0, 0, 0] | 0.000002 | 0.000105 | 0 | 0.00021 | MP | data/source/MP/cleaned/cifs/MP-mp-10311.cif | false | null | data/final/MP/graphs/Ge1V1Zr1-MP-mp-10311.json | 0 | true | 4/mmm | 0 | 0 | 0 | 0 | 7 | 0 | 0 | 0 | 0 | 1 | 0 | 1 | false |
Ba8Si46 | 1 | 0 | 1 | true | Ba8Si46 | Ba8Si46 | 8.1425 | Other | true | Ba14.815Si85.185 | Ba-Si | 2 | Supercon | Ba8Si46 | MP-mp-640551 | Ba8Si46 | Ba-Si | Ba14.815Si85.185 | P m -3 n | cubic | 10.404287 | 10.404287 | 10.404287 | data/final/MP/cifs/Ba8Si46-MP-mp-640551.cif | data/source/MP/raw/cifs/mp-640551.cif | mp-640551 | 0 | null | 2013-06-25 09:26:27 | 3.5246 | 10.17188/1279943 | @misc{osti_1279943,
author = "Persson, Kristin",
title = "Materials Data on Ba4Si23 (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 S... | {'GGA': {'task_id': 'mp-977968'}} | 0.08625 | 6.745953 | 520 | -271.034222 | -5.019152 | {'tags': ['Barium silicon (8/46)', 'Barium silicide (8/46)']} | -271.034222 | -5.019152 | -0.052815 | ['xas', 'bandstructure'] | true | [196332, 90093, 153685, 191764, 186545] | true | 2021-05-12 10:57:30.779000 | NM | 54 | 10 | mp-640551 | null | Ba4Si23 | {'functional': 'PBE', 'labels': ['Ba_sv', 'Si'], 'pot_type': 'paw'} | {'Ba': 4.0, 'Si': 23.0} | GGA | mp-640551 | ['mp-914659', 'mp-977968', 'mp-640551', 'mp-1172468', 'mp-1194566', 'mp-1203038', 'mp-1203432', 'mp-1248569', 'mp-1360713', 'mp-978201'] | 0.000009 | {'Ba': 8.0, 'Si': 46.0} | 1,126.255619 | [] | NM | false | 223 | 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 | 0.000009 | 0 | 0.000017 | MP | data/source/MP/cleaned/cifs/MP-mp-640551.cif | false | null | data/final/MP/graphs/Ba8Si46-MP-mp-640551.json | 0 | true | m-3m | 6 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 1 | false |
Pd1 | 1 | 0 | 4 | false | Pd4 | Pd4 | 0 | Other | true | Pd100 | Pd | 1 | Supercon | Pd1 | MP-mp-1186427 | Pd4 | Pd | Pd100 | P 63/m m c | hexagonal | 2.797698 | 2.797698 | 9.148043 | data/final/MP/cifs/Pd1-MP-mp-1186427.cif | data/source/MP/raw/cifs/mp-1186427.cif | mp-1186427 | 0 | null | 2019-01-11 14:19:02.695000 | 11.399136 | null | null | {'GGA': {'task_id': 'mp-1731839'}} | 0.006721 | 3.767671 | 520 | -20.692643 | -5.173161 | {'tags': []} | -20.692643 | -5.173161 | 0.006721 | ['bandstructure'] | true | [] | true | 2021-05-12 10:58:29.672000 | NM | 4 | 5 | mp-1186427 | null | Pd | {'functional': 'PBE', 'labels': ['Pd'], 'pot_type': 'paw'} | {'Pd': 1.0} | GGA | mp-1186427 | ['mp-1186427', 'mp-1428492', 'mp-1731839', 'mp-1783514', 'mp-1617196'] | 0.000857 | {'Pd': 4.0} | 62.009809 | [] | NM | false | 194 | 0 | [0, 0, 0, 0] | 0.000055 | 0.000857 | 0 | 0.003426 | MP | data/source/MP/cleaned/cifs/MP-mp-1186427.cif | false | null | data/final/MP/graphs/Pd1-MP-mp-1186427.json | 0 | true | 6/mmm | 0 | 7 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 1 | false |
In0.5Pb0.5 | 1 | 0 | 2 | false | In1Pb1 | In1Pb1 | 5.0525 | Other | true | In50Pb50 | In-Pb | 2 | Supercon | In0.5Pb0.5 | MP-mp-1223654 | In1Pb1 | In-Pb | In50Pb50 | R -3 m | trigonal | 3.511616 | 3.511616 | 6.028452 | data/final/MP/cifs/In0.5Pb0.5-MP-mp-1223654.cif | data/source/MP/raw/cifs/mp-1223654.cif | mp-1223654 | 0 | null | 2019-01-13 00:01:10.481000 | 8.819471 | null | null | {'GGA': {'task_id': 'mp-1735316'}} | 0.024291 | 6.680296 | 520 | -6.418099 | -3.209049 | {'tags': []} | -6.418099 | -3.209049 | 0.023116 | ['bandstructure'] | true | [] | true | 2021-05-12 10:58:43.502000 | NM | 2 | 5 | mp-1223654 | null | InPb | {'functional': 'PBE', 'labels': ['In_d', 'Pb_d'], 'pot_type': 'paw'} | {'In': 1.0, 'Pb': 1.0} | GGA | mp-1223654 | ['mp-1223654', 'mp-1420829', 'mp-1735316', 'mp-1782917', 'mp-1609734'] | 0.004655 | {'In': 1.0, 'Pb': 1.0} | 60.629877 | [] | NM | false | 166 | 0 | [0, 0] | 0.000077 | 0.004655 | 0 | 0.004655 | MP | data/source/MP/cleaned/cifs/MP-mp-1223654.cif | false | null | data/final/MP/graphs/In0.5Pb0.5-MP-mp-1223654.json | 0 | true | -3m | 0 | 0 | 0 | 0 | 0 | 0 | 6 | 1 | 0 | 0 | 0 | 1 | false |
Rh4Sn13Sr3 | 1 | 0 | 2 | false | Rh8Sn26Sr6 | Rh8Sn26Sr6 | 4.216667 | Other | true | Rh20Sn65Sr15 | Rh-Sn-Sr | 3 | Supercon | Sr3Rh4Sn13 | MP-mp-30517 | Sr6Sn26Rh8 | Rh-Sn-Sr | Rh20Sn65Sr15 | P m -3 n | cubic | 9.942976 | 9.942976 | 9.942976 | data/final/MP/cifs/Rh4Sn13Sr3-MP-mp-30517.cif | data/source/MP/raw/cifs/mp-30517.cif | mp-30517 | 0 | null | 2014-02-15 09:26:24 | 7.492643 | 10.17188/1204917 | @misc{osti_1204917,
author = "Persson, Kristin",
title = "Materials Data on Sr3Sn13Rh4 (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 th... | {'GGA': {'task_id': 'mp-1679090'}} | 0 | 7.250643 | 520 | -193.916074 | -4.847902 | {'tags': ['Strontium rhodium tin (3/4/13)', 'Strontium rhodium stannide (3/4/13)']} | -193.916074 | -4.847902 | -0.515395 | ['xas', 'bandstructure'] | true | [102359, 650390, 650389] | true | 2021-05-12 10:57:04.957000 | NM | 40 | 7 | mp-30517 | null | Sr3Sn13Rh4 | {'functional': 'PBE', 'labels': ['Sr_sv', 'Sn_d', 'Rh_pv'], 'pot_type': 'paw'} | {'Sr': 3.0, 'Sn': 13.0, 'Rh': 4.0} | GGA | mp-30517 | ['mp-941532', 'mp-941159', 'mp-934662', 'mp-30517', 'mp-1200308', 'mp-1346689', 'mp-1679090'] | 0.000742 | {'Sr': 6.0, 'Sn': 26.0, 'Rh': 8.0} | 982.990167 | [] | NM | false | 223 | 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] | 0.000002 | 0.000742 | 0 | 0.001485 | MP | data/source/MP/cleaned/cifs/MP-mp-30517.cif | false | null | data/final/MP/graphs/Rh4Sn13Sr3-MP-mp-30517.json | 0 | true | m-3m | 6 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 1 | false |
Ca0.7Cu2Pb0.5Sr2Tl0.5Y0.3O7 | 3 | 0.046154 | 2 | false | Ca1.4Cu4Pb1Sr4Tl1Y0.6O14 | Ca2Cu4Pb1Sr4Tl1O14 | 0 | Cuprate | true | Ca5.385Cu15.385Pb3.846Sr15.385Tl3.846Y2.308O53.84615384615385 | Ca-Cu-Pb-Sr-Tl-Y-O | 7 | Supercon | Tl0.5Pb0.5Sr2Ca0.7Y0.3Cu2O7 | MP-mp-1173221 | Sr4Ca2Tl1Cu4Pb1O14 | Ca-Cu-Pb-Sr-Tl-O | Ca7.692Cu15.385Pb3.846Sr15.385Tl3.846O53.84615384615385 | I 4/m m m | tetragonal | 5.374732 | 5.374732 | 12.829058 | data/final/MP/cifs/Ca0.7Cu2Pb0.5Sr2Tl0.5Y0.3O7-MP-mp-1173221-synth_doped.cif | data/source/MP/raw/cifs/mp-1173221.cif | mp-1173221 | 0 | null | 2019-01-11 01:27:33.089000 | 6.194266 | null | null | null | 0.025426 | 3.825675 | 520 | -146.891911 | -5.649689 | {'tags': []} | -146.891911 | -5.649689 | -2.076814 | [] | false | [] | true | 2021-05-12 10:59:37.456000 | NM | 26 | 4 | mp-1173221 | oxide | Sr4Ca2TlCu4PbO14 | {'functional': 'PBE', 'labels': ['Sr_sv', 'Ca_sv', 'Tl_d', 'Cu_pv', 'Pb_d', 'O'], 'pot_type': 'paw'} | {'Sr': 4.0, 'Ca': 2.0, 'Tl': 1.0, 'Cu': 4.0, 'Pb': 1.0, 'O': 14.0} | GGA | mp-1173221 | ['mp-1173221', 'mp-1218598', 'mp-1366452', 'mp-1839546'] | 0.007426 | {'Sr': 4.0, 'Ca': 2.0, 'Tl': 1.0, 'Cu': 4.0, 'Pb': 1.0, 'O': 14.0} | 353.967248 | [] | NM | false | 139 | 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] | 0.000021 | 0.007426 | 0 | 0.007426 | MP | data/source/MP/cleaned/cifs/MP-mp-1173221.cif | true | null | data/final/MP/graphs/Ca0.7Cu2Pb0.5Sr2Tl0.5Y0.3O7-MP-mp-1173221-synth_doped.json | 0 | true | 4/mmm | 0 | 0 | 0 | 0 | 7 | 0 | 0 | 0 | 0 | 1 | 0 | 1 | false |
In0.8La3Sn0.2 | 3 | 0.1 | 1 | true | In0.8La3Sn0.2 | In1La3 | 7.8 | Other | true | In20La75Sn5 | In-La-Sn | 3 | Supercon | In0.8La3Sn0.2 | MP-mp-20909 | La3In1 | In-La | In25La75 | P m -3 m | cubic | 5.076766 | 5.076766 | 5.076766 | data/final/MP/cifs/In0.8La3Sn0.2-MP-mp-20909-synth_doped.cif | data/source/MP/raw/cifs/mp-20909.cif | mp-20909 | 0 | null | 2014-02-21 06:52:52 | 6.745576 | 10.17188/1196104 | @misc{osti_1196104,
author = "Persson, Kristin",
title = "Materials Data on La3In (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-1671685'}} | 0 | 8.169351 | 520 | -18.737961 | -4.68449 | {'tags': ['Indium lanthanum (1/3)', 'Lanthanum indium (3/1)']} | -18.737961 | -4.68449 | -0.294564 | ['xas', 'bandstructure'] | true | [639844, 51950, 639851, 639840, 603208, 107019] | true | 2021-05-12 10:56:57.051000 | NM | 4 | 8 | mp-20909 | null | La3In | {'functional': 'PBE', 'labels': ['La', 'In_d'], 'pot_type': 'paw'} | {'La': 3.0, 'In': 1.0} | GGA | mp-20909 | ['mp-906743', 'mp-921394', 'mp-920373', 'mp-20909', 'mp-1476042', 'mp-1671685', 'mp-1778647', 'mp-1590323'] | 0.048974 | {'La': 3.0, 'In': 1.0} | 130.846298 | [] | NM | false | 221 | 0 | [0, 0, 0, 0] | 0.000374 | 0.048974 | 0 | 0.048974 | MP | data/source/MP/cleaned/cifs/MP-mp-20909.cif | true | null | data/final/MP/graphs/In0.8La3Sn0.2-MP-mp-20909-synth_doped.json | 0 | true | m-3m | 6 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 1 | false |
Pd0.3Zr0.7 | 3 | 0.066667 | 3 | false | Pd0.9Zr2.1 | Pd1Zr2 | 2.53 | Other | true | Pd30Zr70 | Pd-Zr | 2 | Supercon | Pd0.3Zr0.7 | MP-mp-266 | Zr2Pd1 | Pd-Zr | Pd33.333Zr66.667 | I 4/m m m | tetragonal | 3.358002 | 3.358002 | 5.919093 | data/final/MP/cifs/Pd0.3Zr0.7-MP-mp-266-synth_doped.cif | data/source/MP/raw/cifs/mp-266.cif | mp-266 | 0 | null | 2011-05-12 21:30:36 | 7.845685 | 10.17188/1201202 | @misc{osti_1201202,
author = "Persson, Kristin",
title = "Materials Data on Zr2Pd (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 Sch... | {'GGA': {'task_id': 'mp-1688097'}} | 0 | 4.687902 | 520 | -23.739381 | -7.913127 | {'tags': ['Palladium zirconium (1/2)', 'Palladium zironium hydride (1/2/2)']} | -23.739381 | -7.913127 | -0.488033 | ['xas', 'elasticity', 'bandstructure'] | true | [601954, 649146, 105758, 186412, 649158, 109133] | true | 2021-05-12 10:56:18.721000 | NM | 3 | 12 | mp-266 | null | Zr2Pd | {'functional': 'PBE', 'labels': ['Zr_sv', 'Pd'], 'pot_type': 'paw'} | {'Zr': 2.0, 'Pd': 1.0} | GGA | mp-266 | ['mp-914366', 'mp-977842', 'mp-266', 'mp-1062819', 'mp-1062894', 'mp-1062980', 'mp-1442272', 'mp-1688097', 'mp-1784401', 'mp-992491', 'mp-1591765', 'mp-1062949'] | 0.001736 | {'Zr': 2.0, 'Pd': 1.0} | 61.138904 | [] | NM | false | 139 | 0 | [0, 0, 0] | 0.000028 | 0.001736 | 0 | 0.001736 | MP | data/source/MP/cleaned/cifs/MP-mp-266.cif | true | null | data/final/MP/graphs/Pd0.3Zr0.7-MP-mp-266-synth_doped.json | 0 | true | 4/mmm | 0 | 0 | 0 | 0 | 7 | 0 | 0 | 0 | 0 | 1 | 0 | 1 | false |
C0.9Nb1 | 3 | 0.052632 | 1 | true | C0.9Nb1 | C1Nb1 | 5 | Other | true | C47.368Nb52.632 | C-Nb | 2 | Supercon | C0.9Nb1 | MP-mp-910 | Nb1C1 | C-Nb | C50Nb50 | F m -3 m | cubic | 3.186343 | 3.186343 | 3.186343 | data/final/MP/cifs/C0.9Nb1-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/C0.9Nb1-MP-mp-910-synth_doped.json | 0 | true | m-3m | 6 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | false |
Ce0.28La0.72Ru2 | 3 | 0.146667 | 2 | false | Ce0.56La1.44Ru4 | Ce1La1Ru4 | 1.278 | Other | true | Ce9.333La24Ru66.667 | Ce-La-Ru | 3 | Supercon | La0.72Ce0.28Ru2 | MP-mp-1222913 | La1Ce1Ru4 | Ce-La-Ru | Ce16.667La16.667Ru66.667 | F -4 3 m | cubic | 5.407205 | 5.407205 | 5.407205 | data/final/MP/cifs/Ce0.28La0.72Ru2-MP-mp-1222913-synth_doped.cif | data/source/MP/raw/cifs/mp-1222913.cif | mp-1222913 | 0 | null | 2019-01-12 23:22:50.626000 | 10.149813 | null | null | {'GGA': {'task_id': 'mp-1717130'}} | 0 | 8.644263 | 520 | -49.232523 | -8.20542 | {'tags': []} | -49.232523 | -8.20542 | -0.210978 | ['bandstructure'] | true | [] | true | 2021-05-12 10:58:43.502000 | NM | 6 | 5 | mp-1222913 | null | LaCeRu4 | {'functional': 'PBE', 'labels': ['La', 'Ce', 'Ru_pv'], 'pot_type': 'paw'} | {'La': 1.0, 'Ce': 1.0, 'Ru': 4.0} | GGA | mp-1222913 | ['mp-1222913', 'mp-1394759', 'mp-1717130', 'mp-1804881', 'mp-1626317'] | 0.020878 | {'La': 1.0, 'Ce': 1.0, 'Ru': 4.0} | 111.790114 | [] | NM | false | 216 | 0 | [0.0, -0.0, 0.0, 0.0, 0.0, 0.0] | 0.000187 | 0.020878 | 0 | 0.020878 | MP | data/source/MP/cleaned/cifs/MP-mp-1222913.cif | true | null | data/final/MP/graphs/Ce0.28La0.72Ru2-MP-mp-1222913-synth_doped.json | 0 | true | -43m | 5 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | false |
Fe1P1 | 1 | 0 | 4 | false | Fe4P4 | Fe4P4 | 0 | Ferrite | true | Fe50P50 | Fe-P | 2 | Supercon | Fe1P1 | MP-mp-1005 | Fe4P4 | Fe-P | Fe50P50 | P n m a | orthorhombic | 3.05259 | 5.148002 | 5.759138 | data/final/MP/cifs/Fe1P1-MP-mp-1005.cif | data/source/MP/raw/cifs/mp-1005.cif | mp-1005 | 0 | null | 2011-05-13 19:36:27 | 6.371739 | 10.17188/1185082 | @misc{osti_1185082,
author = "Persson, Kristin",
title = "Materials Data on FeP (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 Schrod... | {'GGA': {'task_id': 'mp-1677526'}} | 0 | 9.180156 | 520 | -60.320679 | -7.540085 | {'tags': ['Iron phosphide (1/1)', 'Iron phosphide', 'Iron(III) phosphide']} | -60.320679 | -7.540085 | -0.598429 | ['xas', 'elasticity', 'bandstructure'] | true | [62607, 633056, 633050, 633046, 43248, 43400] | true | 2021-05-12 10:56:08.727000 | FM | 8 | 9 | mp-1005 | null | FeP | {'functional': 'PBE', 'labels': ['Fe_pv', 'P'], 'pot_type': 'paw'} | {'Fe': 1.0, 'P': 1.0} | GGA | mp-1005 | ['mp-922345', 'mp-923113', 'mp-907790', 'mp-1005', 'mp-22241', 'mp-1437665', 'mp-1677526', 'mp-1796426', 'mp-1589063'] | 0.397903 | {'Fe': 4.0, 'P': 4.0} | 90.503353 | [] | FM | true | 62 | 1 | [0.4, 0.4, 0.4, 0.4, 0.0, 0.0, 0.0, 0.0] | 0.017586 | 0.397903 | 4 | 1.591612 | MP | data/source/MP/cleaned/cifs/MP-mp-1005.cif | false | null | data/final/MP/graphs/Fe1P1-MP-mp-1005.json | 0 | true | mmm | 0 | 0 | 0 | 7 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 1 | false |
Co0.9Ni0.1Zr2 | 3 | 0.066667 | 2 | false | Co1.8Ni0.2Zr4 | Co2Zr4 | 5.94 | Other | true | Co30Ni3.333Zr66.667 | Co-Ni-Zr | 3 | Supercon | Zr2Co0.9Ni0.1 | 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/Co0.9Ni0.1Zr2-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/Co0.9Ni0.1Zr2-MP-mp-628-synth_doped.json | 0 | true | 4/mmm | 0 | 0 | 0 | 0 | 7 | 0 | 0 | 0 | 0 | 1 | 0 | 1 | false |
Ti1O1 | 1 | 0 | 3 | false | Ti3O3 | Ti3O3 | 0.72 | Oxide | true | Ti50O50 | Ti-O | 2 | Supercon | O1Ti1 | MP-mp-1071163 | Ti3O3 | Ti-O | Ti50O50 | P -6 2 m | hexagonal | 2.882 | 5.018534 | 5.018535 | data/final/MP/cifs/Ti1O1-MP-mp-1071163.cif | data/source/MP/raw/cifs/mp-1071163.cif | mp-1071163 | 0 | null | 2018-03-22 04:46:02 | 5.061326 | null | null | {'GGA': {'task_id': 'mp-1671500'}} | 0 | 8.436238 | 520 | -53.917097 | -8.986183 | {'tags': ['Titanium oxide']} | -53.917097 | -8.986183 | -2.907956 | ['bandstructure'] | true | [196273] | true | 2021-05-12 10:58:14.654000 | NM | 6 | 8 | mp-1071163 | oxide | TiO | {'functional': 'PBE', 'labels': ['Ti_pv', 'O'], 'pot_type': 'paw'} | {'Ti': 1.0, 'O': 1.0} | GGA | mp-1071163 | ['mp-1071163', 'mp-1071204', 'mp-1071247', 'mp-1301050', 'mp-1671500', 'mp-1792807', 'mp-1588087', 'mp-1071237'] | 0.000011 | {'Ti': 3.0, 'O': 3.0} | 62.86059 | [] | NM | false | 189 | 0 | [0, 0, 0, 0, 0, 0] | 0.000001 | 0.000011 | 0 | 0.000032 | MP | data/source/MP/cleaned/cifs/MP-mp-1071163.cif | false | null | data/final/MP/graphs/Ti1O1-MP-mp-1071163.json | 0 | true | -62m | 0 | 6 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 1 | false |
Cr3Si1 | 1 | 0 | 2 | false | Cr6Si2 | Cr6Si2 | 0 | Other | true | Cr75Si25 | Cr-Si | 2 | Supercon | Cr3Si1 | MP-mp-729 | Cr6Si2 | Cr-Si | Cr75Si25 | P m -3 n | cubic | 4.518832 | 4.518832 | 4.518832 | data/final/MP/cifs/Cr3Si1-MP-mp-729.cif | data/source/MP/raw/cifs/mp-729.cif | mp-729 | 0 | null | 2011-05-13 22:31:38 | 6.625101 | 10.17188/1282247 | @misc{osti_1282247,
author = "Persson, Kristin",
title = "Materials Data on Cr3Si (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-1686672'}} | 0 | 8.604603 | 520 | -71.494148 | -8.936769 | {'tags': ['Chromium silicon (3/1)', 'Chromium silicide (3/1)', 'Chromium silicide (3/1) - beta']} | -71.494148 | -8.936769 | -0.322904 | ['bandstructure', 'elasticity'] | true | [626777, 626771, 626786, 186001, 626767, 626797, 626775, 32509, 626780, 626764, 626779, 16835, 626761, 53218, 626790] | true | 2021-05-12 10:56:29.056000 | NM | 8 | 12 | mp-729 | null | Cr3Si | {'functional': 'PBE', 'labels': ['Cr_pv', 'Si'], 'pot_type': 'paw'} | {'Cr': 3.0, 'Si': 1.0} | GGA | mp-729 | ['mp-921765', 'mp-920723', 'mp-907285', 'mp-729', 'mp-1079503', 'mp-1124868', 'mp-1132793', 'mp-1440933', 'mp-1686672', 'mp-1782012', 'mp-1594057', 'mp-1589361'] | 0.000501 | {'Cr': 6.0, 'Si': 2.0} | 92.273838 | [] | NM | false | 223 | 0 | [0, 0, 0, 0, 0, 0, 0, 0] | 0.000011 | 0.000501 | 0 | 0.001003 | MP | data/source/MP/cleaned/cifs/MP-mp-729.cif | false | null | data/final/MP/graphs/Cr3Si1-MP-mp-729.json | 0 | true | m-3m | 6 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 1 | false |
Nb3Pt1 | 1 | 0 | 2 | false | Nb6Pt2 | Nb6Pt2 | 9.516429 | Other | true | Nb75Pt25 | Nb-Pt | 2 | Supercon | Nb3Pt1 | MP-mp-2663 | Nb6Pt2 | Nb-Pt | Nb75Pt25 | P m -3 n | cubic | 5.206284 | 5.206284 | 5.206284 | data/final/MP/cifs/Nb3Pt1-MP-mp-2663.cif | data/source/MP/raw/cifs/mp-2663.cif | mp-2663 | 0 | null | 2011-05-14 02:42:41 | 11.150477 | 10.17188/1201206 | @misc{osti_1201206,
author = "Persson, Kristin",
title = "Materials Data on Nb3Pt (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-1667983'}} | 0 | 5.903928 | 520 | -75.802288 | -9.475286 | {'tags': ['Niobium platinum (3/1)']} | -75.802288 | -9.475286 | -0.38158 | ['xas', 'elasticity', 'bandstructure'] | true | [645231, 645226, 645216, 645227, 105203, 645228, 645218, 645236, 645224] | true | 2021-05-12 10:56:18.721000 | NM | 8 | 8 | mp-2663 | null | Nb3Pt | {'functional': 'PBE', 'labels': ['Nb_pv', 'Pt'], 'pot_type': 'paw'} | {'Nb': 3.0, 'Pt': 1.0} | GGA | mp-2663 | ['mp-929425', 'mp-912670', 'mp-929036', 'mp-2663', 'mp-1438686', 'mp-1667983', 'mp-1778280', 'mp-1593946'] | 0.000449 | {'Nb': 6.0, 'Pt': 2.0} | 141.118374 | [] | NM | false | 223 | 0 | [0, 0, 0, 0, 0, 0, 0, 0] | 0.000006 | 0.000449 | 0 | 0.000898 | MP | data/source/MP/cleaned/cifs/MP-mp-2663.cif | false | null | data/final/MP/graphs/Nb3Pt1-MP-mp-2663.json | 0 | true | m-3m | 6 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 1 | false |
Cu1La2O4.017 | 2 | 0.002077 | 0.995923 | true | Cu0.996La1.992O4 | Cu1La2O4 | 34.7 | Cuprate | true | Cu14.251La28.502O57.24668661821291 | Cu-La-O | 3 | Supercon | La2Cu1O4.017 | 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/Cu1La2O4.017-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/Cu1La2O4.017-MP-mp-1077929-synth_doped.json | 0 | true | 4/mmm | 0 | 0 | 0 | 0 | 7 | 0 | 0 | 0 | 0 | 1 | 0 | 1 | false |
Cu1La1.89Na0.11O4 | 2 | 0.031429 | 1 | true | Cu1La1.89Na0.11O4 | Cu1La2O4 | 16 | Cuprate | true | Cu14.286La27Na1.571O57.142857142857146 | Cu-La-Na-O | 4 | Supercon | La1.89Na0.11Cu1O4 | 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/Cu1La1.89Na0.11O4-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/Cu1La1.89Na0.11O4-MP-mp-1077929-synth_doped.json | 0 | true | 4/mmm | 0 | 0 | 0 | 0 | 7 | 0 | 0 | 0 | 0 | 1 | 0 | 1 | false |
Ba2Ca0.2Cu3Y0.8O7 | 3 | 0.030769 | 1 | true | Ba2Ca0.2Cu3Y0.8O7 | Ba2Cu3Y1O7 | 71.6 | Cuprate | true | Ba15.385Ca1.538Cu23.077Y6.154O53.84615384615385 | Ba-Ca-Cu-Y-O | 5 | Supercon | Y0.8Ca0.2Ba2Cu3O7 | MP-mp-20674 | Ba2Y1Cu3O7 | Ba-Cu-Y-O | Ba15.385Cu23.077Y7.692O53.84615384615385 | P m m m | orthorhombic | 3.844668 | 3.926152 | 11.823664 | data/final/MP/cifs/Ba2Ca0.2Cu3Y0.8O7-MP-mp-20674-synth_doped.cif | data/source/MP/raw/cifs/mp-20674.cif | mp-20674 | 0 | null | 2014-02-22 18:23:22 | 6.198285 | 10.17188/1195834 | @misc{osti_1195834,
author = "Persson, Kristin",
title = "Materials Data on Ba2YCu3O7 (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-1686609'}} | 0.031376 | 3.282955 | 520 | -80.770804 | -6.213139 | {'tags': ['Yttrium barium copper oxide (1/2/3/7)', 'Dibarium yttrium dicopper copper(III) oxide', 'Yttrium barium copper oxide (1/2/3/6.93)', 'Dibarium yttrium copper(III) dicopper oxide', 'High pressure experimental phase', 'Yttrium dibarium dicopper copper(III) oxide']} | -80.770804 | -6.213139 | -2.180157 | ['xas', 'elasticity', 'bandstructure'] | true | [196266, 196264, 196265, 71423, 66620, 63483, 66621, 164530, 56507, 63487, 66602, 66601, 68394, 63486, 63485, 202774, 62466, 62465, 41646, 65224, 202773, 66600, 63335, 66611, 78598, 66617, 81175, 66610, 66619, 66615, 63484, 86958, 262809, 66609, 184677, 202775, 66616, 63488, 66618, 66623, 202771, 66622, 202772, 77737, ... | true | 2021-05-12 10:56:14.760000 | NM | 13 | 14 | mp-20674 | oxide | Ba2YCu3O7 | {'functional': 'PBE', 'labels': ['Ba_sv', 'Y_sv', 'Cu_pv', 'O'], 'pot_type': 'paw'} | {'Ba': 2.0, 'Y': 1.0, 'Cu': 3.0, 'O': 7.0} | GGA | mp-20674 | ['mp-923155', 'mp-917354', 'mp-922372', 'mp-20674', 'mp-1103385', 'mp-1103741', 'mp-1103748', 'mp-1104329', 'mp-1104589', 'mp-1440689', 'mp-1686609', 'mp-1832558', 'mp-1596594', 'mp-1592890'] | 0.000181 | {'Ba': 2.0, 'Y': 1.0, 'Cu': 3.0, 'O': 7.0} | 178.475263 | [] | NM | false | 47 | 0 | [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0] | 0.000001 | 0.000181 | 0 | 0.000181 | MP | data/source/MP/cleaned/cifs/MP-mp-20674.cif | true | null | data/final/MP/graphs/Ba2Ca0.2Cu3Y0.8O7-MP-mp-20674-synth_doped.json | 0 | true | mmm | 0 | 0 | 0 | 7 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 1 | false |
Cu2Nb1Sm1Sr2O8 | 1 | 0 | 2 | false | Cu4Nb2Sm2Sr4O16 | Cu4Nb2Sm2Sr4O16 | 0 | Cuprate | true | Cu14.286Nb7.143Sm7.143Sr14.286O57.142857142857146 | Cu-Nb-Sm-Sr-O | 5 | Supercon | Nb1Sr2Sm1Cu2O8 | MP-mp-18490 | Sr4Sm2Nb2Cu4O16 | Cu-Nb-Sm-Sr-O | Cu14.286Nb7.143Sm7.143Sr14.286O57.142857142857146 | I 4/m c m | tetragonal | 5.520824 | 5.520824 | 12.45823 | data/final/MP/cifs/Cu2Nb1Sm1Sr2O8-MP-mp-18490.cif | data/source/MP/raw/cifs/mp-18490.cif | mp-18490 | 0 | null | 2014-02-14 16:48:49 | 6.203763 | 10.17188/1193132 | @misc{osti_1193132,
author = "Persson, Kristin",
title = "Materials Data on Sr2SmNb(CuO4)2 (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 t... | {'GGA': {'task_id': 'mp-1733159'}} | 0.0144 | 3.877492 | 520 | -196.730753 | -7.026098 | {'tags': ['Distrontium samarium niobium dicopper oxide']} | -196.730753 | -7.026098 | -2.705743 | ['xas', 'bandstructure'] | true | [41627] | true | 2021-05-12 10:56:55.092000 | NM | 28 | 8 | mp-18490 | oxide | Sr2SmNb(CuO4)2 | {'functional': 'PBE', 'labels': ['Sr_sv', 'Sm_3', 'Nb_pv', 'Cu_pv', 'O'], 'pot_type': 'paw'} | {'Sr': 2.0, 'Sm': 1.0, 'Nb': 1.0, 'Cu': 2.0, 'O': 8.0} | GGA | mp-18490 | ['mp-916075', 'mp-932569', 'mp-931514', 'mp-18490', 'mp-1393301', 'mp-1733159', 'mp-1844153', 'mp-1616239'] | 0.027004 | {'Sr': 4.0, 'Sm': 2.0, 'Nb': 2.0, 'Cu': 4.0, 'O': 16.0} | 360.596749 | [] | NM | false | 140 | 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] | 0.00015 | 0.027004 | 0 | 0.054007 | MP | data/source/MP/cleaned/cifs/MP-mp-18490.cif | false | null | data/final/MP/graphs/Cu2Nb1Sm1Sr2O8-MP-mp-18490.json | 0 | true | 4/mmm | 0 | 0 | 0 | 0 | 7 | 0 | 0 | 0 | 0 | 1 | 0 | 1 | false |
Cu1Se2 | 1 | 0 | 2 | false | Cu2Se4 | Cu2Se4 | 2.22375 | Other | true | Cu33.333Se66.667 | Cu-Se | 2 | Supercon | Cu1Se2 | MP-mp-2000 | Cu2Se4 | Cu-Se | Cu33.333Se66.667 | P n n m | orthorhombic | 3.810957 | 5.042092 | 6.218563 | data/final/MP/cifs/Cu1Se2-MP-mp-2000.cif | data/source/MP/raw/cifs/mp-2000.cif | mp-2000 | 0 | null | 2011-05-13 07:33:00 | 6.155329 | 10.17188/1195176 | @misc{osti_1195176,
author = "Persson, Kristin",
title = "Materials Data on CuSe2 (SG:58) 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-1677388'}} | 0 | 4.658019 | 520 | -22.681525 | -3.780254 | {'tags': ['Copper selenide (1/2)', 'Copper perselenide']} | -22.681525 | -3.780254 | -0.397911 | ['xas', 'elasticity', 'bandstructure'] | true | [25717, 629028, 629033, 242, 42118] | true | 2021-05-12 10:56:14.760000 | NM | 6 | 8 | mp-2000 | null | CuSe2 | {'functional': 'PBE', 'labels': ['Cu_pv', 'Se'], 'pot_type': 'paw'} | {'Cu': 1.0, 'Se': 2.0} | GGA | mp-2000 | ['mp-927045', 'mp-926524', 'mp-917599', 'mp-2000', 'mp-1437988', 'mp-1677388', 'mp-1786066', 'mp-1594435'] | 0.000551 | {'Cu': 2.0, 'Se': 4.0} | 119.490906 | [] | NM | false | 58 | 0 | [0, 0, 0, 0, 0, 0] | 0.000009 | 0.000551 | 0 | 0.001102 | MP | data/source/MP/cleaned/cifs/MP-mp-2000.cif | false | null | data/final/MP/graphs/Cu1Se2-MP-mp-2000.json | 0 | true | mmm | 0 | 0 | 0 | 7 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 1 | false |
Ce1Ge3Ni1 | 1 | 0 | 2 | false | Ce2Ge6Ni2 | Ce2Ge6Ni2 | 0.455 | Heavy_fermion | true | Ce20Ge60Ni20 | Ce-Ge-Ni | 3 | Supercon | Ce1Ni1Ge3 | MP-mp-1205748 | Ce2Ni2Ge6 | Ce-Ge-Ni | Ce20Ge60Ni20 | C m m m | orthorhombic | 4.152862 | 4.170156 | 11.105661 | data/final/MP/cifs/Ce1Ge3Ni1-MP-mp-1205748.cif | data/source/MP/raw/cifs/mp-1205748.cif | mp-1205748 | 0 | null | 2019-01-12 09:12:03.199000 | 7.325139 | null | null | null | 0.010117 | 6.000466 | 520 | -56.872276 | -5.687228 | {'tags': ['CeNiGe3', 'SmNiGe3']} | -56.872276 | -5.687228 | -0.570766 | [] | false | [] | true | 2021-05-12 11:00:17.126000 | FM | 10 | 2 | mp-1205748 | null | CeNiGe3 | {'functional': 'PBE', 'labels': ['Ce', 'Ni_pv', 'Ge_d'], 'pot_type': 'paw'} | {'Ce': 1.0, 'Ni': 1.0, 'Ge': 3.0} | GGA | mp-1205748 | ['mp-1205748', 'mp-1827759'] | 0.275486 | {'Ce': 2.0, 'Ni': 2.0, 'Ge': 6.0} | 188.937144 | [] | FM | true | 38 | 1 | [0.2, 0.4, -0.0, -0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0] | 0.002916 | 0.275486 | 2 | 0.550971 | MP | data/source/MP/cleaned/cifs/MP-mp-1205748.cif | false | null | data/final/MP/graphs/Ce1Ge3Ni1-MP-mp-1205748.json | 0 | true | mmm | 0 | 0 | 0 | 7 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 1 | false |
Cu0.8La2Li0.2O4 | 3 | 0.057143 | 1 | true | Cu0.8La2Li0.2O4 | Cu1La2O4 | 0 | Cuprate | true | Cu11.429La28.571Li2.857O57.142857142857146 | Cu-La-Li-O | 4 | Supercon | La2Cu0.8Li0.2O4 | 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/Cu0.8La2Li0.2O4-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/Cu0.8La2Li0.2O4-MP-mp-1077929-synth_doped.json | 0 | true | 4/mmm | 0 | 0 | 0 | 0 | 7 | 0 | 0 | 0 | 0 | 1 | 0 | 1 | false |
Ge2Ir2La1 | 1 | 0 | 2 | false | Ge4Ir4La2 | Ge4Ir4La2 | 1.5 | Other | true | Ge40Ir40La20 | Ge-Ir-La | 3 | Supercon | La1Ir2Ge2 | MP-mp-1095046 | La2Ge4Ir4 | Ge-Ir-La | Ge40Ir40La20 | P 4/n m m | tetragonal | 4.308179 | 4.308179 | 10.289238 | data/final/MP/cifs/Ge2Ir2La1-MP-mp-1095046.cif | data/source/MP/raw/cifs/mp-1095046.cif | mp-1095046 | 0 | null | 2018-04-26 18:40:32 | 11.627529 | null | null | {'GGA': {'task_id': 'mp-1697474'}} | 0 | 7.51898 | 520 | -71.824258 | -7.182426 | {'tags': ['Lanthanum iridium germanide (1/2/2)']} | -71.824258 | -7.182426 | -0.810641 | ['bandstructure'] | true | [636699] | true | 2021-05-12 10:58:18.470000 | NM | 10 | 5 | mp-1095046 | null | La(GeIr)2 | {'functional': 'PBE', 'labels': ['La', 'Ge_d', 'Ir'], 'pot_type': 'paw'} | {'La': 1.0, 'Ge': 2.0, 'Ir': 2.0} | GGA | mp-1095046 | ['mp-1095046', 'mp-1418453', 'mp-1697474', 'mp-1787769', 'mp-1599840'] | 0.000261 | {'La': 2.0, 'Ge': 4.0, 'Ir': 4.0} | 190.972438 | [] | NM | false | 129 | 0 | [0, 0, 0, 0, 0, 0, 0, 0, 0, 0] | 0.000003 | 0.000261 | 0 | 0.000522 | MP | data/source/MP/cleaned/cifs/MP-mp-1095046.cif | false | null | data/final/MP/graphs/Ge2Ir2La1-MP-mp-1095046.json | 0 | true | 4/mmm | 0 | 0 | 0 | 0 | 7 | 0 | 0 | 1 | 0 | 0 | 0 | 1 | false |
Fe1.5K1S2 | 3 | 0.133333 | 1 | true | Fe1.5K1S2 | Fe2K1S2 | 0 | Ferrite | true | Fe33.333K22.222S44.444 | Fe-K-S | 3 | Supercon | K1Fe1.5S2 | MP-mp-1070151 | K1Fe2S2 | Fe-K-S | Fe40K20S40 | I 4/m m m | tetragonal | 3.693186 | 3.693186 | 6.932837 | data/final/MP/cifs/Fe1.5K1S2-MP-mp-1070151-synth_doped.cif | data/source/MP/raw/cifs/mp-1070151.cif | mp-1070151 | 0 | null | 2018-03-22 02:37:08 | 4.074155 | null | null | {'GGA': {'task_id': 'mp-1765722'}} | 0 | 5.256572 | 520 | -29.694717 | -5.938943 | {'tags': ['Potassium iron sulfide (1/2/2)']} | -29.694717 | -5.938943 | -0.87548 | ['bandstructure'] | true | [186572] | true | 2021-05-12 10:58:14.654000 | NM | 5 | 8 | mp-1070151 | null | K(FeS)2 | {'functional': 'PBE', 'labels': ['K_sv', 'Fe_pv', 'S'], 'pot_type': 'paw'} | {'K': 1.0, 'Fe': 2.0, 'S': 2.0} | GGA | mp-1070151 | ['mp-1070151', 'mp-1070182', 'mp-1070223', 'mp-1397127', 'mp-1765722', 'mp-1784065', 'mp-1616465', 'mp-1070209'] | 0.000208 | {'K': 1.0, 'Fe': 2.0, 'S': 2.0} | 87.59614 | [] | NM | false | 139 | 0 | [0.0, 0.0, 0.0, 0.0, 0.0] | 0.000002 | 0.000208 | 0 | 0.000208 | MP | data/source/MP/cleaned/cifs/MP-mp-1070151.cif | true | null | data/final/MP/graphs/Fe1.5K1S2-MP-mp-1070151-synth_doped.json | 0 | true | 4/mmm | 0 | 0 | 0 | 0 | 7 | 0 | 0 | 0 | 0 | 1 | 0 | 1 | false |
B2Mg0.8Zn0.2 | 3 | 0.133333 | 1 | true | B2Mg0.8Zn0.2 | B2Mg1 | 38.4 | Other | true | B66.667Mg26.667Zn6.667 | B-Mg-Zn | 3 | Supercon | Mg0.8Zn0.2B2 | 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/B2Mg0.8Zn0.2-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/B2Mg0.8Zn0.2-MP-mp-763-synth_doped.json | 0 | true | 6/mmm | 0 | 7 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 1 | false |
C3Pr0.2Th1.8 | 3 | 0.08 | 4 | false | C12Pr0.8Th7.2 | C12Th8 | 0 | Other | true | C60Pr4Th36 | C-Pr-Th | 3 | Supercon | Th1.8Pr0.2C3 | MP-mp-1188514 | Th8C12 | C-Th | C60Th40 | I -4 3 d | cubic | 7.41462 | 7.41462 | 7.41462 | data/final/MP/cifs/C3Pr0.2Th1.8-MP-mp-1188514-synth_doped.cif | data/source/MP/raw/cifs/mp-1188514.cif | mp-1188514 | 0 | null | 2019-01-11 19:30:01.530000 | 10.585911 | null | null | {'GGA': {'task_id': 'mp-1669546'}} | 0 | 8.124014 | 520 | -175.323634 | -8.766182 | {'tags': ['Pu2C3', 'Th2C3 hp', 'Thorium carbide (2/3)']} | -175.323634 | -8.766182 | -0.26457 | ['bandstructure'] | true | [618903] | true | 2021-05-12 10:58:33.577000 | NM | 20 | 5 | mp-1188514 | null | Th2C3 | {'functional': 'PBE', 'labels': ['Th', 'C'], 'pot_type': 'paw'} | {'Th': 2.0, 'C': 3.0} | GGA | mp-1188514 | ['mp-1188514', 'mp-1415692', 'mp-1669546', 'mp-1811506', 'mp-1605961'] | 0.000101 | {'Th': 8.0, 'C': 12.0} | 313.794154 | [] | NM | false | 220 | 0 | [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0] | 0.000001 | 0.000101 | 0 | 0.000406 | MP | data/source/MP/cleaned/cifs/MP-mp-1188514.cif | true | null | data/final/MP/graphs/C3Pr0.2Th1.8-MP-mp-1188514-synth_doped.json | 0 | true | -43m | 5 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 1 | false |
Ni0.04S2Ta1 | 3 | 0.12753 | 4 | false | Ni0.16S8Ta4 | Ni1S8Ta4 | 4.095 | Ferrite | true | Ni1.316S65.789Ta32.895 | Ni-S-Ta | 3 | Supercon | Ni0.04Ta1S2 | MP-mp-1218136 | Ta4Ni1S8 | Ni-S-Ta | Ni7.692S61.538Ta30.769 | P -3 m 1 | trigonal | 3.36907 | 3.36907 | 24.425977 | data/final/MP/cifs/Ni0.04S2Ta1-MP-mp-1218136-synth_doped.cif | data/source/MP/raw/cifs/mp-1218136.cif | mp-1218136 | 0 | null | 2019-01-12 19:21:19.076000 | 7.185617 | null | null | {'GGA': {'task_id': 'mp-1746242'}} | 0.041495 | 5.364115 | 520 | -98.608796 | -7.585292 | {'tags': []} | -98.608796 | -7.585292 | -1.25615 | [] | false | [] | true | 2021-05-12 11:00:42.526000 | FM | 13 | 4 | mp-1218136 | null | Ta4NiS8 | {'functional': 'PBE', 'labels': ['Ta_pv', 'Ni_pv', 'S'], 'pot_type': 'paw'} | {'Ta': 4.0, 'Ni': 1.0, 'S': 8.0} | GGA | mp-1218136 | ['mp-1218136', 'mp-1395464', 'mp-1746242', 'mp-1876649'] | 0.589408 | {'Ta': 4.0, 'Ni': 1.0, 'S': 8.0} | 240.105779 | [] | FM | true | 164 | 1 | [0.0, 0.0, 0.0, 0.0, 0.5, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0] | 0.002455 | 0.589408 | 1 | 0.589408 | MP | data/source/MP/cleaned/cifs/MP-mp-1218136.cif | true | null | data/final/MP/graphs/Ni0.04S2Ta1-MP-mp-1218136-synth_doped.json | 0 | true | -3m | 0 | 0 | 0 | 0 | 0 | 0 | 6 | 1 | 0 | 0 | 0 | 1 | false |
Ba1.72Cu4La0.28Y1O8 | 3 | 0.037333 | 1 | true | Ba1.72Cu4La0.28Y1O8 | Ba2Cu4Y1O8 | 18.9 | Cuprate | true | Ba11.467Cu26.667La1.867Y6.667O53.333333333333336 | Ba-Cu-La-Y-O | 5 | Supercon | Y1Ba1.72La0.28Cu4O8 | MP-mp-6790 | Ba2Y1Cu4O8 | Ba-Cu-Y-O | Ba13.333Cu26.667Y6.667O53.333333333333336 | C m m m | orthorhombic | 3.889922 | 3.899604 | 13.889427 | data/final/MP/cifs/Ba1.72Cu4La0.28Y1O8-MP-mp-6790-synth_doped.cif | data/source/MP/raw/cifs/mp-6790.cif | mp-6790 | 0 | null | 2011-05-16 03:21:24 | 5.936251 | 10.17188/1283441 | @misc{osti_1283441,
author = "Persson, Kristin",
title = "Materials Data on Ba2Y(CuO2)4 (SG:65) 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-1686864'}} | 0 | 3.313915 | 520 | -91.583815 | -6.105588 | {'tags': ['Yttrium barium copper oxide (1/2/4/8)', 'High pressure experimental phase']} | -91.583815 | -6.105588 | -2.052992 | ['xas', 'bandstructure'] | true | [72261, 85273, 74251, 400273, 85277, 85275, 400280, 67632, 85272, 67631, 83920, 66613, 85279, 400277, 75689, 74259, 85278, 85280, 66603, 94265, 400276, 88873, 71417, 75712, 97052, 66605, 72258, 85281, 85274, 400279, 66604, 69698] | true | 2021-05-12 10:57:34.594000 | NM | 15 | 10 | mp-6790 | oxide | Ba2Y(CuO2)4 | {'functional': 'PBE', 'labels': ['Ba_sv', 'Y_sv', 'Cu_pv', 'O'], 'pot_type': 'paw'} | {'Ba': 2.0, 'Y': 1.0, 'Cu': 4.0, 'O': 8.0} | GGA | mp-6790 | ['mp-1000664', 'mp-6790', 'mp-1007136', 'mp-1237713', 'mp-1440937', 'mp-1686864', 'mp-1834179', 'mp-1011883', 'mp-1590064', 'mp-1590433'] | 0.000464 | {'Ba': 2.0, 'Y': 1.0, 'Cu': 4.0, 'O': 8.0} | 208.604541 | [] | NM | false | 65 | 0 | [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0] | 0.000002 | 0.000464 | 0 | 0.000464 | MP | data/source/MP/cleaned/cifs/MP-mp-6790.cif | true | null | data/final/MP/graphs/Ba1.72Cu4La0.28Y1O8-MP-mp-6790-synth_doped.json | 0 | true | mmm | 0 | 0 | 0 | 7 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 1 | false |
In0.8Tl0.2 | 3 | 0.1 | 8 | false | In6.4Tl1.6 | In6Tl2 | 3.223 | Other | true | In80Tl20 | In-Tl | 2 | Supercon | In0.8Tl0.2 | MP-mp-1187827 | Tl2In6 | In-Tl | In75Tl25 | P 63/m m c | hexagonal | 5.783429 | 6.828942 | 6.828942 | data/final/MP/cifs/In0.8Tl0.2-MP-mp-1187827-synth_doped.cif | data/source/MP/raw/cifs/mp-1187827.cif | mp-1187827 | 0 | null | 2019-01-11 15:22:55.539000 | 7.803687 | null | null | {'GGA': {'task_id': 'mp-1742935'}} | 0.045108 | 6.434602 | 520 | -20.874528 | -2.609316 | {'tags': []} | -20.874528 | -2.609316 | 0.045108 | ['bandstructure'] | true | [] | true | 2021-05-12 10:58:31.620000 | NM | 8 | 5 | mp-1187827 | null | TlIn3 | {'functional': 'PBE', 'labels': ['Tl_d', 'In_d'], 'pot_type': 'paw'} | {'Tl': 1.0, 'In': 3.0} | GGA | mp-1187827 | ['mp-1187827', 'mp-1396913', 'mp-1742935', 'mp-1930688', 'mp-1637284'] | 0.001044 | {'Tl': 2.0, 'In': 6.0} | 233.573124 | [] | NM | false | 194 | 0 | [0, 0, 0, 0, 0, 0, 0, 0] | 0.000009 | 0.001044 | 0 | 0.002089 | MP | data/source/MP/cleaned/cifs/MP-mp-1187827.cif | true | null | data/final/MP/graphs/In0.8Tl0.2-MP-mp-1187827-synth_doped.json | 0 | true | 6/mmm | 0 | 7 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 1 | false |
B2C1Er1Fe0.07Ni1.93 | 2 | 0.023333 | 1 | true | B2C1Er1Fe0.07Ni1.93 | B2C1Er1Ni2 | 0 | Other | true | B33.333C16.667Er16.667Fe1.167Ni32.167 | B-C-Er-Fe-Ni | 5 | Supercon | Er1Ni1.93Fe0.07B2C1 | MP-mp-6098 | Er1Ni2B2C1 | B-C-Er-Ni | B33.333C16.667Er16.667Ni33.333 | I 4/m m m | tetragonal | 3.512288 | 3.512288 | 5.778051 | data/final/MP/cifs/B2C1Er1Fe0.07Ni1.93-MP-mp-6098-synth_doped.cif | data/source/MP/raw/cifs/mp-6098.cif | mp-6098 | 0 | null | 2011-05-13 04:24:02 | 8.212015 | 10.17188/1277667 | @misc{osti_1277667,
author = "Persson, Kristin",
title = "Materials Data on ErNi2B2C (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-1700042'}} | 0 | 6.726876 | 520 | -41.843248 | -6.973875 | {'tags': []} | -41.843248 | -6.973875 | -0.521615 | ['xas', 'elasticity', 'bandstructure'] | true | [246431, 79576, 56651] | true | 2021-05-12 10:56:27.046000 | NM | 6 | 8 | mp-6098 | null | ErNi2B2C | {'functional': 'PBE', 'labels': ['Er_3', 'Ni_pv', 'B', 'C'], 'pot_type': 'paw'} | {'Er': 1.0, 'Ni': 2.0, 'B': 2.0, 'C': 1.0} | GGA | mp-6098 | ['mp-1006980', 'mp-1000513', 'mp-6098', 'mp-1441533', 'mp-1700042', 'mp-1793903', 'mp-1011723', 'mp-1589040'] | 0.002075 | {'Er': 1.0, 'Ni': 2.0, 'B': 2.0, 'C': 1.0} | 64.35861 | [] | NM | false | 139 | 0 | [0.0, -0.0, -0.0, 0.0, 0.0, 0.0] | 0.000032 | 0.002075 | 0 | 0.002075 | MP | data/source/MP/cleaned/cifs/MP-mp-6098.cif | true | null | data/final/MP/graphs/B2C1Er1Fe0.07Ni1.93-MP-mp-6098-synth_doped.json | 0 | true | 4/mmm | 0 | 0 | 0 | 0 | 7 | 0 | 0 | 0 | 0 | 1 | 0 | 1 | false |
B2Mg0.9Zr0.1 | 3 | 0.066667 | 1 | true | B2Mg0.9Zr0.1 | B2Mg1 | 37.3 | Other | true | B66.667Mg30Zr3.333 | B-Mg-Zr | 3 | Supercon | Mg0.9Zr0.1B2 | 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/B2Mg0.9Zr0.1-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/B2Mg0.9Zr0.1-MP-mp-763-synth_doped.json | 0 | true | 6/mmm | 0 | 7 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 1 | false |
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