cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1323289
title: Materials Data on CaLaFeAgO6 (SG:7) by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1323290
title: Materials Data on MgSn3O7 (SG:62) by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1323291
title: Materials Data on LaZn(FeO3)2 (SG:31) by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1323292
title: Materials Data on MgFe3(P2O7)2 (SG:14) by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1323293
title: Materials Data on Mn2Zn(PO5)2 (SG:70) by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1323294
title: Materials Data on ZnSb3O7 (SG:62) by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1323295
title: Materials Data on LaFeWO6 (SG:7) by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1323296
title: Materials Data on LaFeMoO6 (SG:7) by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1323297
title: Materials Data on LaMgFeAgO6 (SG:7) by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1323298
title: Materials Data on CaLaVFeO6 (SG:7) by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1323299
title: Materials Data on LaVFeO6 (SG:7) by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1323300
title: Materials Data on MgTiP2O7 (SG:14) by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1323301
title: Materials Data on CaLaFeSnO6 (SG:7) by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1323302
title: Materials Data on LaFeReO6 (SG:7) by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1323303
title: Materials Data on CaSb3O7 (SG:62) by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1323304
title: Materials Data on ZnFe2(PO5)2 (SG:70) by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1323305
title: Materials Data on ZnW4O9 (SG:85) by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1323306
title: Materials Data on MgCo2(PO5)2 by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1323307
title: Materials Data on MgCuBiO5 (SG:14) by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1323308
title: Materials Data on LaMgFeWO6 (SG:7) by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1323309
title: Materials Data on CaLaTaFeO6 (SG:7) by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1323310
title: Materials Data on LaCrFeO6 by Materials Project

description: LaCrFeO6 crystallizes in the monoclinic Pc space group. The structure is three-dimensional. La3+ is bonded in a 12-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.44–2.72 Å. Cr6+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 3–25°. There are a spread of Cr–O bond distances ranging from 1.74–2.03 Å. Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six equivalent CrO6 octahedra. The corner-sharing octahedra tilt angles range from 3–25°. There are a spread of Fe–O bond distances ranging from 1.91–2.10 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one La3+, one Cr6+, and one Fe3+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent La3+, one Cr6+, and one Fe3+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent La3+, one Cr6+, and one Fe3+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one La3+, one Cr6+, and one Fe3+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one La3+, one Cr6+, and one Fe3+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one La3+, one Cr6+, and one Fe3+ atom.
DOI: 10.17188/1323311
title: Materials Data on LaTaFeO6 (SG:7) by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1323312
title: Materials Data on LaMgFeCoO6 (SG:7) by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1323313
title: Materials Data on ZnFe3(P2O7)2 (SG:14) by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1323314
title: Materials Data on CaBi3O7 (SG:62) by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1323315
title: Materials Data on LaMgFeSbO6 (SG:7) by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1323316
title: Materials Data on MgFe2(PO5)2 (SG:70) by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1323317
title: Materials Data on LaFeSbO6 (SG:7) by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1323318
title: Materials Data on CaLaFeMoO6 by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1323327
title: Materials Data on Pm5Mg by Materials Project

description: MgPm5 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Mg is bonded in a 10-coordinate geometry to ten Pm atoms. There are a spread of Mg–Pm bond distances ranging from 3.47–3.61 Å. There are five inequivalent Pm sites. In the first Pm site, Pm is bonded to twelve Pm atoms to form PmPm12 cuboctahedra that share corners with eighteen PmPm12 cuboctahedra, edges with ten PmPm10Mg2 cuboctahedra, and faces with eighteen PmPm12 cuboctahedra. There are a spread of Pm–Pm bond distances ranging from 3.56–3.73 Å. In the second Pm site, Pm is bonded to four equivalent Mg and eight Pm atoms to form a mixture of distorted corner, edge, and face-sharing PmPm8Mg4 cuboctahedra. There are a spread of Pm–Pm bond distances ranging from 3.47–3.71 Å. In the third Pm site, Pm is bonded to two equivalent Mg and ten Pm atoms to form a mixture of corner, edge, and face-sharing PmPm10Mg2 cuboctahedra. There are four shorter (3.54 Å) and two longer (3.71 Å) Pm–Pm bond lengths. In the fourth Pm site, Pm is bonded to two equivalent Mg and ten Pm atoms to form distorted PmPm10Mg2 cuboctahedra that share corners with twelve PmPm10Mg2 cuboctahedra, edges with fifteen PmPm12 cuboctahedra, and faces with eighteen PmPm12 cuboctahedra. All Pm–Pm bond lengths are 3.71 Å. In the fifth Pm site, Pm is bonded to two equivalent Mg and ten Pm atoms to form distorted PmPm10Mg2 cuboctahedra that share corners with twelve PmPm10Mg2 cuboctahedra, edges with fifteen PmPm8Mg4 cuboctahedra, and faces with eighteen PmPm12 cuboctahedra. Both Pm–Pm bond lengths are 3.71 Å.
DOI: 10.17188/1323328
title: Materials Data on PmRuO3 by Materials Project

description: PmRuO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Pm3+ is bonded to twelve equivalent O2- atoms to form PmO12 cuboctahedra that share corners with twelve equivalent PmO12 cuboctahedra, faces with six equivalent PmO12 cuboctahedra, and faces with eight equivalent RuO6 octahedra. All Pm–O bond lengths are 2.80 Å. Ru3+ is bonded to six equivalent O2- atoms to form RuO6 octahedra that share corners with six equivalent RuO6 octahedra and faces with eight equivalent PmO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Ru–O bond lengths are 1.98 Å. O2- is bonded in a distorted linear geometry to four equivalent Pm3+ and two equivalent Ru3+ atoms.
DOI: 10.17188/1323329
title: Materials Data on LaZnFeNiO6 (SG:7) by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1323330
title: Materials Data on MgAgBiO5 (SG:14) by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1323331
title: Materials Data on LaMgTaFeO6 (SG:7) by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1323332
title: Materials Data on LaMgFeMoO6 (SG:7) by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1323333
title: Materials Data on CaV4O6 (SG:63) by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1323334
title: Materials Data on LaZnFeCoO6 by Materials Project

description: LaFeCoZnO6 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic Pc space group. The structure is three-dimensional. La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.33–2.79 Å. Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six equivalent CoO6 octahedra. The corner-sharing octahedra tilt angles range from 25–44°. There are a spread of Fe–O bond distances ranging from 1.96–2.05 Å. Co4+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 25–44°. There are a spread of Co–O bond distances ranging from 1.94–2.02 Å. Zn2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Zn–O bond distances ranging from 2.08–2.48 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one La3+, one Fe3+, one Co4+, and one Zn2+ atom. In the second O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent La3+, one Fe3+, one Co4+, and one Zn2+ atom. In the third O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent La3+, one Fe3+, one Co4+, and one Zn2+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to one La3+, one Fe3+, one Co4+, and one Zn2+ atom. In the fifth O2- site, O2- is bonded to one La3+, one Fe3+, one Co4+, and one Zn2+ atom to form a mixture of distorted edge and corner-sharing OLaZnFeCo trigonal pyramids. In the sixth O2- site, O2- is bonded to one La3+, one Fe3+, one Co4+, and one Zn2+ atom to form a mixture of distorted edge and corner-sharing OLaZnFeCo trigonal pyramids.
DOI: 10.17188/1323335
title: Materials Data on LaMgMnFeO6 (SG:7) by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1323336
title: Materials Data on ZnSnBiO5 by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1323337
title: Materials Data on CaSnBiO5 (SG:14) by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1323338
title: Materials Data on CaSn3O7 (SG:62) by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1323339
title: Materials Data on LaFeBiO6 (SG:7) by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1323340
title: Materials Data on CaCuBiO5 by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1323341
title: Materials Data on LaZnCrFeO6 (SG:7) by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1323342
title: Materials Data on LaZnFeSbO6 by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1323343
title: Materials Data on CaLaFeWO6 (SG:7) by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1323344
title: Materials Data on LaVZnFeO6 by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1323345
title: Materials Data on LaZnFeCuO6 by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1323346
title: Materials Data on LaZnFeSnO6 (SG:7) by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1323347
title: Materials Data on TiZnP2O7 (SG:14) by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1323348
title: Materials Data on MgMn2(PO5)2 (SG:70) by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1323349
title: Materials Data on MgCr2(PO5)2 (SG:70) by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1323350
title: Materials Data on MgMo2(PO5)2 (SG:70) by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations