cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1705989
title: Materials Data on YZnAu2 by Materials Project

description: YAu2Zn crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two YAu2Zn ribbons oriented in the (1, 0, 0) direction. Y is bonded in a linear geometry to two equivalent Au atoms. Both Y–Au bond lengths are 2.74 Å. Au is bonded in a linear geometry to one Y and one Zn atom. The Au–Zn bond length is 2.73 Å. Zn is bonded in a linear geometry to two equivalent Au atoms.
DOI: 10.17188/1705990
title: Materials Data on Eu2Mg3H10 by Materials Project

description: Eu2Mg3H10 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to six H1- atoms to form MgH6 octahedra that share corners with four MgH6 octahedra, edges with two equivalent EuH12 cuboctahedra, and edges with two equivalent MgH6 octahedra. The corner-sharing octahedra tilt angles range from 52–60°. There are a spread of Mg–H bond distances ranging from 1.90–1.93 Å. In the second Mg2+ site, Mg2+ is bonded to six H1- atoms to form MgH6 octahedra that share corners with five MgH6 octahedra and faces with three equivalent EuH12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–60°. There are a spread of Mg–H bond distances ranging from 1.90–1.96 Å. In the third Mg2+ site, Mg2+ is bonded to six H1- atoms to form MgH6 octahedra that share corners with two equivalent EuH12 cuboctahedra, corners with three MgH6 octahedra, an edgeedge with one MgH6 octahedra, and faces with two equivalent EuH12 cuboctahedra. The corner-sharing octahedra tilt angles range from 9–52°. There are a spread of Mg–H bond distances ranging from 1.86–2.02 Å. There are two inequivalent Eu2+ sites. In the first Eu2+ site, Eu2+ is bonded to twelve H1- atoms to form distorted EuH12 cuboctahedra that share corners with four equivalent EuH12 cuboctahedra, corners with two equivalent MgH6 octahedra, an edgeedge with one EuH12 cuboctahedra, edges with two equivalent MgH6 octahedra, and faces with five MgH6 octahedra. The corner-sharing octahedral tilt angles are 47°. There are a spread of Eu–H bond distances ranging from 2.52–2.84 Å. In the second Eu2+ site, Eu2+ is bonded in a 12-coordinate geometry to twelve H1- atoms. There are a spread of Eu–H bond distances ranging from 2.42–2.90 Å. There are eight inequivalent H1- sites. In the first H1- site, H1- is bonded in a distorted single-bond geometry to one Mg2+ and four Eu2+ atoms. In the second H1- site, H1- is bonded in a linear geometry to two equivalent Mg2+ and four Eu2+ atoms. In the third H1- site, H1- is bonded to one Mg2+ and three Eu2+ atoms to form a mixture of distorted edge and corner-sharing HEu3Mg tetrahedra. In the fourth H1- site, H1- is bonded in a distorted linear geometry to two Mg2+ and three Eu2+ atoms. In the fifth H1- site, H1- is bonded in a distorted bent 120 degrees geometry to two Mg2+ and two Eu2+ atoms. In the sixth H1- site, H1- is bonded in a 4-coordinate geometry to two equivalent Mg2+ and two equivalent Eu2+ atoms. In the seventh H1- site, H1- is bonded in a trigonal planar geometry to three Mg2+ atoms. In the eighth H1- site, H1- is bonded in a distorted L-shaped geometry to two equivalent Mg2+ and one Eu2+ atom.
DOI: 10.17188/1705991
title: Materials Data on Li2Fe2P4H3O16 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: 10.17188/1705992
title: Materials Data on HoZnPd by Materials Project

description: HoPdZn crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Ho is bonded in a 11-coordinate geometry to five Pd and six equivalent Zn atoms. There are four shorter (2.93 Å) and one longer (2.95 Å) Ho–Pd bond lengths. There are two shorter (3.16 Å) and four longer (3.22 Å) Ho–Zn bond lengths. There are two inequivalent Pd sites. In the first Pd site, Pd is bonded in a 9-coordinate geometry to three equivalent Ho and six equivalent Zn atoms. All Pd–Zn bond lengths are 2.65 Å. In the second Pd site, Pd is bonded in a 9-coordinate geometry to six equivalent Ho and three equivalent Zn atoms. All Pd–Zn bond lengths are 2.78 Å. Zn is bonded in a 4-coordinate geometry to six equivalent Ho and four Pd atoms.
DOI: 10.17188/1705993
title: Materials Data on EuDyTi2O7 by Materials Project

description: DyEuTi2O7 crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Dy3+ is bonded to eight O2- atoms to form distorted DyO8 hexagonal bipyramids that share edges with two equivalent DyO8 hexagonal bipyramids, edges with four equivalent EuO8 hexagonal bipyramids, and edges with six TiO6 octahedra. There are a spread of Dy–O bond distances ranging from 2.19–2.53 Å. Eu3+ is bonded to eight O2- atoms to form distorted EuO8 hexagonal bipyramids that share edges with two equivalent EuO8 hexagonal bipyramids, edges with four equivalent DyO8 hexagonal bipyramids, and edges with six TiO6 octahedra. There are a spread of Eu–O bond distances ranging from 2.25–2.55 Å. There are two inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six TiO6 octahedra, edges with two equivalent EuO8 hexagonal bipyramids, and edges with four equivalent DyO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 47–48°. All Ti–O bond lengths are 1.98 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six TiO6 octahedra, edges with two equivalent DyO8 hexagonal bipyramids, and edges with four equivalent EuO8 hexagonal bipyramids. The corner-sharing octahedral tilt angles are 47°. All Ti–O bond lengths are 1.98 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Dy3+ and two equivalent Ti4+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Eu3+ and two equivalent Ti4+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to one Dy3+, one Eu3+, and two Ti4+ atoms. In the fourth O2- site, O2- is bonded to two equivalent Dy3+ and two equivalent Eu3+ atoms to form corner-sharing OEu2Dy2 tetrahedra.
DOI: 10.17188/1705994
title: Materials Data on LiAlSiO5 by Materials Project

description: LiAlSiO5 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. Li is bonded to four O atoms to form LiO4 tetrahedra that share corners with three equivalent AlO4 tetrahedra and corners with three equivalent SiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.96–2.08 Å. Al is bonded to four O atoms to form AlO4 tetrahedra that share corners with three equivalent LiO4 tetrahedra and corners with four equivalent SiO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.74–1.78 Å. Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with three equivalent LiO4 tetrahedra and corners with four equivalent AlO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.62–1.66 Å. There are five inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to one Al and one Si atom. In the second O site, O is bonded in a trigonal planar geometry to one Li, one Al, and one Si atom. In the third O site, O is bonded in a trigonal planar geometry to one Li, one Al, and one Si atom. In the fourth O site, O is bonded in a trigonal planar geometry to one Li, one Al, and one Si atom. In the fifth O site, O is bonded in a single-bond geometry to one Li atom.
DOI: 10.17188/1705996
title: Materials Data on La2Ge4IrRh3 by Materials Project

description: La2IrRh3Ge4 crystallizes in the tetragonal P-4m2 space group. The structure is three-dimensional. La is bonded in a 8-coordinate geometry to two equivalent Ir, six Rh, and eight Ge atoms. Both La–Ir bond lengths are 3.40 Å. All La–Rh bond lengths are 3.40 Å. There are four shorter (3.27 Å) and four longer (3.28 Å) La–Ge bond lengths. Ir is bonded to four equivalent La and four equivalent Ge atoms to form distorted IrLa4Ge4 tetrahedra that share corners with twelve RhLa4Ge4 tetrahedra, edges with two equivalent RhLa4Ge4 tetrahedra, edges with four equivalent IrLa4Ge4 tetrahedra, and faces with four equivalent RhLa4Ge4 tetrahedra. All Ir–Ge bond lengths are 2.49 Å. There are three inequivalent Rh sites. In the first Rh site, Rh is bonded to four equivalent La and four equivalent Ge atoms to form distorted RhLa4Ge4 tetrahedra that share corners with four equivalent RhLa4Ge4 tetrahedra, corners with eight equivalent IrLa4Ge4 tetrahedra, edges with six RhLa4Ge4 tetrahedra, and faces with four equivalent RhLa4Ge4 tetrahedra. All Rh–Ge bond lengths are 2.49 Å. In the second Rh site, Rh is bonded to four equivalent La and four equivalent Ge atoms to form distorted RhLa4Ge4 tetrahedra that share corners with twelve RhLa4Ge4 tetrahedra, edges with six RhLa4Ge4 tetrahedra, and faces with four equivalent IrLa4Ge4 tetrahedra. All Rh–Ge bond lengths are 2.49 Å. In the third Rh site, Rh is bonded to four equivalent La and four equivalent Ge atoms to form distorted RhLa4Ge4 tetrahedra that share corners with four equivalent IrLa4Ge4 tetrahedra, corners with eight equivalent RhLa4Ge4 tetrahedra, edges with two equivalent IrLa4Ge4 tetrahedra, edges with four equivalent RhLa4Ge4 tetrahedra, and faces with four equivalent RhLa4Ge4 tetrahedra. All Rh–Ge bond lengths are 2.49 Å. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to four equivalent La, two equivalent Ir, two equivalent Rh, and one Ge atom. The Ge–Ge bond length is 2.68 Å. In the second Ge site, Ge is bonded in a 9-coordinate geometry to four equivalent La, four Rh, and one Ge atom.
DOI: 10.17188/1705997
title: Materials Data on Rb2Mo(IO3)6 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: 10.17188/1705998
title: Materials Data on LiMg2Ni by Materials Project

description: LiMg2Ni is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Li is bonded in a distorted body-centered cubic geometry to eight equivalent Mg atoms. All Li–Mg bond lengths are 2.74 Å. Mg is bonded in a body-centered cubic geometry to four equivalent Li and four equivalent Ni atoms. All Mg–Ni bond lengths are 2.74 Å. Ni is bonded in a body-centered cubic geometry to eight equivalent Mg atoms.
DOI: 10.17188/1705999
title: Materials Data on Mn4Al(CuO4)3 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: 10.17188/1706001
title: Materials Data on Be2IrOs by Materials Project

description: Be2OsIr crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two Be2OsIr ribbons oriented in the (1, 0, 0) direction. Be is bonded in a linear geometry to one Os and one Ir atom. The Be–Os bond length is 2.11 Å. The Be–Ir bond length is 2.11 Å. Os is bonded in a linear geometry to two equivalent Be atoms. Ir is bonded in a linear geometry to two equivalent Be atoms.
DOI: 10.17188/1706002
title: Materials Data on SrLiAlSb2 by Materials Project

description: LiSrAlSb2 crystallizes in the trigonal P3m1 space group. The structure is three-dimensional. Li1+ is bonded to four Sb3- atoms to form LiSb4 tetrahedra that share corners with six equivalent SrSb6 octahedra, corners with six equivalent LiSb4 tetrahedra, edges with three equivalent SrSb6 octahedra, and edges with three equivalent AlSb4 tetrahedra. The corner-sharing octahedra tilt angles range from 19–50°. There are three shorter (2.77 Å) and one longer (2.90 Å) Li–Sb bond lengths. Sr2+ is bonded to six Sb3- atoms to form SrSb6 octahedra that share corners with six equivalent LiSb4 tetrahedra, corners with six equivalent AlSb4 tetrahedra, edges with six equivalent SrSb6 octahedra, edges with three equivalent LiSb4 tetrahedra, and edges with three equivalent AlSb4 tetrahedra. There are three shorter (3.26 Å) and three longer (3.49 Å) Sr–Sb bond lengths. Al3+ is bonded to four Sb3- atoms to form AlSb4 tetrahedra that share corners with six equivalent SrSb6 octahedra, corners with six equivalent AlSb4 tetrahedra, edges with three equivalent SrSb6 octahedra, and edges with three equivalent LiSb4 tetrahedra. The corner-sharing octahedra tilt angles range from 19–55°. There are one shorter (2.63 Å) and three longer (2.85 Å) Al–Sb bond lengths. There are two inequivalent Sb3- sites. In the first Sb3- site, Sb3- is bonded in a 7-coordinate geometry to three equivalent Li1+, three equivalent Sr2+, and one Al3+ atom. In the second Sb3- site, Sb3- is bonded to one Li1+, three equivalent Sr2+, and three equivalent Al3+ atoms to form distorted edge-sharing SbSr3LiAl3 pentagonal bipyramids.
DOI: 10.17188/1706003
title: Materials Data on Zn4CdSe5 by Materials Project

description: CdZn4Se5 is Enargite-like structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. Cd2+ is bonded to four Se2- atoms to form CdSe4 tetrahedra that share corners with six equivalent CdSe4 tetrahedra and corners with six ZnSe4 tetrahedra. There are three shorter (2.63 Å) and one longer (2.67 Å) Cd–Se bond lengths. There are four inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to four Se2- atoms to form ZnSe4 tetrahedra that share corners with three equivalent CdSe4 tetrahedra and corners with nine ZnSe4 tetrahedra. There are one shorter (2.49 Å) and three longer (2.51 Å) Zn–Se bond lengths. In the second Zn2+ site, Zn2+ is bonded to four Se2- atoms to form corner-sharing ZnSe4 tetrahedra. There are one shorter (2.50 Å) and three longer (2.51 Å) Zn–Se bond lengths. In the third Zn2+ site, Zn2+ is bonded to four Se2- atoms to form corner-sharing ZnSe4 tetrahedra. There are one shorter (2.49 Å) and three longer (2.52 Å) Zn–Se bond lengths. In the fourth Zn2+ site, Zn2+ is bonded to four Se2- atoms to form ZnSe4 tetrahedra that share corners with three equivalent CdSe4 tetrahedra and corners with nine ZnSe4 tetrahedra. There are one shorter (2.48 Å) and three longer (2.51 Å) Zn–Se bond lengths. There are five inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to one Cd2+ and three equivalent Zn2+ atoms to form corner-sharing SeZn3Cd tetrahedra. In the second Se2- site, Se2- is bonded to four Zn2+ atoms to form corner-sharing SeZn4 tetrahedra. In the third Se2- site, Se2- is bonded to four Zn2+ atoms to form corner-sharing SeZn4 tetrahedra. In the fourth Se2- site, Se2- is bonded to four Zn2+ atoms to form corner-sharing SeZn4 tetrahedra. In the fifth Se2- site, Se2- is bonded to three equivalent Cd2+ and one Zn2+ atom to form corner-sharing SeZnCd3 tetrahedra.
DOI: 10.17188/1706004
title: Materials Data on K2RbEuV2O8 by Materials Project

description: RbK2EuV2O8 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Rb1+ is bonded to twelve O2- atoms to form RbO12 cuboctahedra that share edges with six equivalent RbO12 cuboctahedra, edges with six equivalent VO4 tetrahedra, and faces with two equivalent EuO6 octahedra. There are six shorter (3.18 Å) and six longer (3.54 Å) Rb–O bond lengths. K1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are one shorter (2.64 Å) and six longer (3.07 Å) K–O bond lengths. Eu3+ is bonded to six equivalent O2- atoms to form EuO6 octahedra that share corners with six equivalent VO4 tetrahedra and faces with two equivalent RbO12 cuboctahedra. All Eu–O bond lengths are 2.33 Å. V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with three equivalent EuO6 octahedra and edges with three equivalent RbO12 cuboctahedra. The corner-sharing octahedral tilt angles are 17°. There is one shorter (1.69 Å) and three longer (1.76 Å) V–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to three equivalent Rb1+, one K1+, and one V5+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Rb1+, two equivalent K1+, one Eu3+, and one V5+ atom.
DOI: 10.17188/1706005
title: Materials Data on Dy2N3 by Materials Project

description: Dy2N3 is Corundum-like structured and crystallizes in the cubic Ia-3 space group. The structure is three-dimensional. there are two inequivalent Dy3+ sites. In the first Dy3+ site, Dy3+ is bonded to six equivalent N2- atoms to form a mixture of distorted edge and corner-sharing DyN6 octahedra. The corner-sharing octahedral tilt angles are 57°. All Dy–N bond lengths are 2.35 Å. In the second Dy3+ site, Dy3+ is bonded to six equivalent N2- atoms to form a mixture of distorted edge and corner-sharing DyN6 octahedra. The corner-sharing octahedra tilt angles range from 56–57°. There are a spread of Dy–N bond distances ranging from 2.33–2.40 Å. N2- is bonded to four Dy3+ atoms to form a mixture of distorted edge and corner-sharing NDy4 tetrahedra.
DOI: 10.17188/1706006
title: Materials Data on La2C2S2O15 by Materials Project

description: La2C2S2O15 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent La sites. In the first La site, La is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of La–O bond distances ranging from 2.41–2.81 Å. In the second La site, La is bonded in a 10-coordinate geometry to ten O atoms. There are a spread of La–O bond distances ranging from 2.42–2.87 Å. There are two inequivalent C sites. In the first C site, C is bonded in a distorted bent 120 degrees geometry to two O atoms. Both C–O bond lengths are 1.27 Å. In the second C site, C is bonded in a bent 120 degrees geometry to two O atoms. There is one shorter (1.26 Å) and one longer (1.27 Å) C–O bond length. There are two inequivalent S sites. In the first S site, S is bonded in a tetrahedral geometry to four O atoms. There is one shorter (1.48 Å) and three longer (1.49 Å) S–O bond length. In the second S site, S is bonded in a tetrahedral geometry to four O atoms. There are a spread of S–O bond distances ranging from 1.48–1.51 Å. There are fifteen inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to two La and one C atom. In the second O site, O is bonded in a distorted single-bond geometry to two La and one C atom. In the third O site, O is bonded in a distorted single-bond geometry to two La and one C atom. In the fourth O site, O is bonded in a distorted single-bond geometry to two La and one C atom. In the fifth O site, O is bonded in a distorted bent 120 degrees geometry to one La and one O atom. The O–O bond length is 1.98 Å. In the sixth O site, O is bonded in a single-bond geometry to one La atom. In the seventh O site, O is bonded in a distorted bent 120 degrees geometry to one La and one O atom. In the eighth O site, O is bonded in a bent 150 degrees geometry to one La and one S atom. In the ninth O site, O is bonded in a bent 150 degrees geometry to one La and one S atom. In the tenth O site, O is bonded in a single-bond geometry to one S atom. In the eleventh O site, O is bonded in a distorted bent 150 degrees geometry to one La and one S atom. In the twelfth O site, O is bonded in a distorted bent 120 degrees geometry to one La and one S atom. In the thirteenth O site, O is bonded in a distorted single-bond geometry to two equivalent La and one S atom. In the fourteenth O site, O is bonded in a 2-coordinate geometry to one La and one S atom. In the fifteenth O site, O is bonded in a distorted water-like geometry to one La and one S atom.
DOI: 10.17188/1706008
title: Materials Data on K2IrAuF6 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: 10.17188/1706010
title: Materials Data on Al(MoS2)4 by Materials Project

description: Al(MoS2)4 crystallizes in the monoclinic Cm space group. The structure is two-dimensional and consists of one Al(MoS2)4 sheet oriented in the (2, 0, -1) direction. there are three inequivalent Mo+3.25+ sites. In the first Mo+3.25+ site, Mo+3.25+ is bonded to four S2- atoms to form edge-sharing MoS4 tetrahedra. There are a spread of Mo–S bond distances ranging from 2.15–2.36 Å. In the second Mo+3.25+ site, Mo+3.25+ is bonded to four S2- atoms to form a mixture of corner and edge-sharing MoS4 tetrahedra. There are a spread of Mo–S bond distances ranging from 2.29–2.35 Å. In the third Mo+3.25+ site, Mo+3.25+ is bonded to four S2- atoms to form a mixture of corner and edge-sharing MoS4 trigonal pyramids. There are a spread of Mo–S bond distances ranging from 2.28–2.38 Å. Al3+ is bonded in a distorted trigonal non-coplanar geometry to three S2- atoms. All Al–S bond lengths are 2.25 Å. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted L-shaped geometry to one Mo+3.25+ and one Al3+ atom. In the second S2- site, S2- is bonded in a 3-coordinate geometry to three Mo+3.25+ atoms. In the third S2- site, S2- is bonded in a 3-coordinate geometry to three Mo+3.25+ atoms. In the fourth S2- site, S2- is bonded in a trigonal planar geometry to three Mo+3.25+ atoms. In the fifth S2- site, S2- is bonded in a single-bond geometry to one Mo+3.25+ atom. In the sixth S2- site, S2- is bonded in a distorted L-shaped geometry to one Mo+3.25+ and one Al3+ atom.
DOI: 10.17188/1706011
title: Materials Data on LaMnZnFeO6 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: 10.17188/1706012
title: Materials Data on Sr7SN6 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: 10.17188/1706013
title: Materials Data on Al2O 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: 10.17188/1706016
title: Materials Data on Mg3(GaN2)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