cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1677020
title: Materials Data on Li4Co3NiO8 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: 10.17188/1677021
title: Materials Data on Sm5Ga3 by Materials Project

description: Ga3Sm5 crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. there are two inequivalent Sm sites. In the first Sm site, Sm is bonded in a 4-coordinate geometry to six Ga atoms. There are four shorter (3.10 Å) and two longer (3.63 Å) Sm–Ga bond lengths. In the second Sm site, Sm is bonded to five Ga atoms to form a mixture of distorted edge, face, and corner-sharing SmGa5 trigonal bipyramids. There are a spread of Sm–Ga bond distances ranging from 3.14–3.24 Å. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded in a 10-coordinate geometry to ten Sm atoms. In the second Ga site, Ga is bonded in a 9-coordinate geometry to eight Sm and one Ga atom. The Ga–Ga bond length is 2.64 Å.
DOI: 10.17188/1677022
title: Materials Data on IrN4Cl3O by Materials Project

description: IrN3OClNCl2 crystallizes in the orthorhombic Pnma space group. The structure is one-dimensional and consists of four dichloramine molecules and four IrN3OCl ribbons oriented in the (1, 0, 0) direction. In each IrN3OCl ribbon, Ir3+ is bonded in a tetrahedral geometry to three N+0.50+ and one O2- atom. There is one shorter (1.72 Å) and two longer (1.81 Å) Ir–N bond length. The Ir–O bond length is 1.80 Å. There are two inequivalent N+0.50+ sites. In the first N+0.50+ site, N+0.50+ is bonded in a single-bond geometry to one Ir3+ atom. In the second N+0.50+ site, N+0.50+ is bonded in a bent 150 degrees geometry to one Ir3+ and one Cl1- atom. The N–Cl bond length is 1.86 Å. O2- is bonded in a single-bond geometry to one Ir3+ atom. Cl1- is bonded in a linear geometry to two equivalent N+0.50+ atoms.
DOI: 10.17188/1677023
title: Materials Data on LiCoNiO4 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: 10.17188/1677024
title: Materials Data on Rb2NaDyCl6 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: 10.17188/1677025
title: Materials Data on KEuTiO4 by Materials Project

description: KEuTiO4 crystallizes in the orthorhombic Pbcm space group. The structure is three-dimensional. K1+ is bonded in a 5-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.74–3.32 Å. Eu3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Eu–O bond distances ranging from 2.27–2.79 Å. Ti4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ti–O bond distances ranging from 1.77–2.47 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to four equivalent Eu3+ and one Ti4+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to five equivalent K1+ and one Ti4+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent K1+, two equivalent Eu3+, and two equivalent Ti4+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent K1+, two equivalent Eu3+, and two equivalent Ti4+ atoms.
DOI: 10.17188/1677026
title: Materials Data on Mg2Zn by Materials Project

description: Mg2Zn crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. there are two inequivalent Mg sites. In the first Mg site, Mg is bonded to eight Mg and four equivalent Zn atoms to form distorted MgMg8Zn4 cuboctahedra that share corners with eighteen equivalent MgMg8Zn4 cuboctahedra, edges with eight equivalent ZnMg9Zn3 cuboctahedra, edges with ten MgMg8Zn4 cuboctahedra, faces with eight equivalent ZnMg9Zn3 cuboctahedra, and faces with twelve MgMg8Zn4 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 2.99–3.11 Å. All Mg–Zn bond lengths are 3.03 Å. In the second Mg site, Mg is bonded to six equivalent Mg and six equivalent Zn atoms to form distorted MgMg6Zn6 cuboctahedra that share corners with eighteen equivalent ZnMg9Zn3 cuboctahedra, edges with eighteen MgMg8Zn4 cuboctahedra, faces with six equivalent ZnMg9Zn3 cuboctahedra, and faces with fourteen MgMg8Zn4 cuboctahedra. All Mg–Zn bond lengths are 3.03 Å. Zn is bonded to nine Mg and three equivalent Zn atoms to form distorted ZnMg9Zn3 cuboctahedra that share corners with nine equivalent MgMg6Zn6 cuboctahedra, corners with nine equivalent ZnMg9Zn3 cuboctahedra, edges with six equivalent ZnMg9Zn3 cuboctahedra, edges with twelve equivalent MgMg8Zn4 cuboctahedra, faces with five equivalent ZnMg9Zn3 cuboctahedra, and faces with fifteen MgMg8Zn4 cuboctahedra. All Zn–Zn bond lengths are 3.03 Å.
DOI: 10.17188/1677028
title: Materials Data on LiCoPO4 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: 10.17188/1677029
title: Materials Data on NaLi2RhF6 by Materials Project

description: (Li)2NaRhF6 is High-temperature superconductor-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional and consists of eight lithium molecules and one NaRhF6 framework. In the NaRhF6 framework, Na1+ is bonded to six equivalent F1- atoms to form NaF6 octahedra that share corners with six equivalent RhF6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Na–F bond lengths are 2.15 Å. Rh3+ is bonded to six equivalent F1- atoms to form RhF6 octahedra that share corners with six equivalent NaF6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Rh–F bond lengths are 1.99 Å. F1- is bonded in a linear geometry to one Na1+ and one Rh3+ atom.
DOI: 10.17188/1677030
title: Materials Data on Mn3Nb6O11 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: 10.17188/1677031
title: Materials Data on Th6NiBr15 by Materials Project

description: Th6NiBr15 crystallizes in the cubic Im-3m space group. The structure is three-dimensional and consists of two Th6NiBr15 frameworks. Th is bonded to one Ni and five Br atoms to form a mixture of edge and corner-sharing ThNiBr5 octahedra. The corner-sharing octahedral tilt angles are 0°. The Th–Ni bond length is 2.82 Å. There are four shorter (2.94 Å) and one longer (3.08 Å) Th–Br bond lengths. Ni is bonded in an octahedral geometry to six equivalent Th atoms. There are two inequivalent Br sites. In the first Br site, Br is bonded in a linear geometry to two equivalent Th atoms. In the second Br site, Br is bonded in an L-shaped geometry to two equivalent Th atoms.
DOI: 10.17188/1677032
title: Materials Data on DyIn5Co by Materials Project

description: DyCoIn5 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Dy is bonded to twelve In atoms to form DyIn12 cuboctahedra that share corners with four equivalent DyIn12 cuboctahedra, faces with four equivalent DyIn12 cuboctahedra, and faces with four equivalent InDy4In8 cuboctahedra. All Dy–In bond lengths are 3.23 Å. Co is bonded in a body-centered cubic geometry to eight In atoms. All Co–In bond lengths are 2.71 Å. There are five inequivalent In sites. In the first In site, In is bonded to four equivalent Dy and eight In atoms to form distorted InDy4In8 cuboctahedra that share corners with four equivalent InDy4In8 cuboctahedra, faces with four equivalent DyIn12 cuboctahedra, and faces with four equivalent InDy4In8 cuboctahedra. All In–In bond lengths are 3.23 Å. In the second In site, In is bonded in a 4-coordinate geometry to two equivalent Dy, two equivalent Co, and seven In atoms. There are one shorter (2.91 Å) and four longer (3.23 Å) In–In bond lengths. In the third In site, In is bonded in a 4-coordinate geometry to two equivalent Dy, two equivalent Co, and seven In atoms. The In–In bond length is 2.91 Å. In the fourth In site, In is bonded in a 4-coordinate geometry to two equivalent Dy, two equivalent Co, and seven In atoms. All In–In bond lengths are 3.23 Å. In the fifth In site, In is bonded in a 4-coordinate geometry to two equivalent Dy, two equivalent Co, and seven In atoms.
DOI: 10.17188/1677033
title: Materials Data on Cr3N2 by Materials Project

description: Cr3N2 is Corundum-like structured and crystallizes in the cubic I2_13 space group. The structure is three-dimensional. there are two inequivalent Cr2+ sites. In the first Cr2+ site, Cr2+ is bonded to four N3- atoms to form a mixture of edge and corner-sharing CrN4 trigonal pyramids. There are a spread of Cr–N bond distances ranging from 1.94–1.99 Å. In the second Cr2+ site, Cr2+ is bonded to four N3- atoms to form a mixture of edge and corner-sharing CrN4 trigonal pyramids. There are a spread of Cr–N bond distances ranging from 1.95–2.01 Å. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded to six Cr2+ atoms to form a mixture of edge and corner-sharing NCr6 octahedra. The corner-sharing octahedra tilt angles range from 49–53°. In the second N3- site, N3- is bonded to six Cr2+ atoms to form a mixture of distorted edge and corner-sharing NCr6 octahedra. The corner-sharing octahedra tilt angles range from 50–53°. In the third N3- site, N3- is bonded to six Cr2+ atoms to form a mixture of distorted edge and corner-sharing NCr6 octahedra. The corner-sharing octahedra tilt angles range from 49–52°.
DOI: 10.17188/1677035
title: Materials Data on EuCu4P3 by Materials Project

description: EuCu4P3 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Eu3+ is bonded to eight equivalent P3- atoms to form EuP8 hexagonal bipyramids that share corners with sixteen equivalent CuP4 tetrahedra, edges with four equivalent EuP8 hexagonal bipyramids, edges with eight equivalent CuP4 tetrahedra, and faces with four equivalent EuP8 hexagonal bipyramids. All Eu–P bond lengths are 3.07 Å. Cu+1.50+ is bonded to four P3- atoms to form CuP4 tetrahedra that share corners with four equivalent EuP8 hexagonal bipyramids, corners with ten equivalent CuP4 tetrahedra, edges with two equivalent EuP8 hexagonal bipyramids, and edges with five equivalent CuP4 tetrahedra. There are two shorter (2.39 Å) and two longer (2.40 Å) Cu–P bond lengths. There are two inequivalent P3- sites. In the first P3- site, P3- is bonded in a body-centered cubic geometry to eight equivalent Cu+1.50+ atoms. In the second P3- site, P3- is bonded in a 9-coordinate geometry to four equivalent Eu3+, four equivalent Cu+1.50+, and one P3- atom. The P–P bond length is 2.28 Å.
DOI: 10.17188/1677037
title: Materials Data on Yb2ReC2 by Materials Project

description: Yb2ReC2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Yb+2.50+ sites. In the first Yb+2.50+ site, Yb+2.50+ is bonded to five C4- atoms to form a mixture of edge and corner-sharing YbC5 square pyramids. There are a spread of Yb–C bond distances ranging from 2.59–2.73 Å. In the second Yb+2.50+ site, Yb+2.50+ is bonded in a square co-planar geometry to four C4- atoms. There are a spread of Yb–C bond distances ranging from 2.59–2.89 Å. Re3+ is bonded in a trigonal planar geometry to three C4- atoms. There are a spread of Re–C bond distances ranging from 1.86–1.99 Å. There are two inequivalent C4- sites. In the first C4- site, C4- is bonded to four Yb+2.50+ and two equivalent Re3+ atoms to form a mixture of edge and corner-sharing CYb4Re2 octahedra. The corner-sharing octahedra tilt angles range from 5–52°. In the second C4- site, C4- is bonded to five Yb+2.50+ and one Re3+ atom to form a mixture of distorted edge and corner-sharing CYb5Re octahedra. The corner-sharing octahedra tilt angles range from 5–52°.
DOI: 10.17188/1677038
title: Materials Data on NiH12SO10 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: 10.17188/1677039
title: Materials Data on K2LiTaBr6 by Materials Project

description: K2LiTaBr6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. K1+ is bonded to twelve equivalent Br1- atoms to form KBr12 cuboctahedra that share corners with twelve equivalent KBr12 cuboctahedra, faces with six equivalent KBr12 cuboctahedra, faces with four equivalent LiBr6 octahedra, and faces with four equivalent TaBr6 octahedra. All K–Br bond lengths are 3.79 Å. Li1+ is bonded to six equivalent Br1- atoms to form LiBr6 octahedra that share corners with six equivalent TaBr6 octahedra and faces with eight equivalent KBr12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Li–Br bond lengths are 2.72 Å. Ta3+ is bonded to six equivalent Br1- atoms to form TaBr6 octahedra that share corners with six equivalent LiBr6 octahedra and faces with eight equivalent KBr12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Ta–Br bond lengths are 2.63 Å. Br1- is bonded in a distorted linear geometry to four equivalent K1+, one Li1+, and one Ta3+ atom.
DOI: 10.17188/1677040
title: Materials Data on Ho3SbO7 by Materials Project

description: Ho3SbO7 crystallizes in the orthorhombic C222_1 space group. The structure is three-dimensional. there are two inequivalent Ho3+ sites. In the first Ho3+ site, Ho3+ is bonded to seven O2- atoms to form distorted HoO7 pentagonal bipyramids that share corners with two equivalent SbO6 octahedra, a cornercorner with one HoO7 pentagonal bipyramid, edges with two equivalent SbO6 octahedra, and edges with three equivalent HoO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 45–48°. There are a spread of Ho–O bond distances ranging from 2.21–2.45 Å. In the second Ho3+ site, Ho3+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Ho–O bond distances ranging from 2.32–2.76 Å. Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with two equivalent SbO6 octahedra, corners with four equivalent HoO7 pentagonal bipyramids, and edges with four equivalent HoO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 44°. There are a spread of Sb–O bond distances ranging from 1.98–2.02 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to four Ho3+ atoms to form a mixture of corner and edge-sharing OHo4 tetrahedra. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ho3+ and two equivalent Sb5+ atoms. In the third O2- site, O2- is bonded to three Ho3+ and one Sb5+ atom to form a mixture of distorted corner and edge-sharing OHo3Sb tetrahedra. In the fourth O2- site, O2- is bonded to four Ho3+ atoms to form a mixture of corner and edge-sharing OHo4 tetrahedra. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to three Ho3+ and one Sb5+ atom.
DOI: 10.17188/1677041
title: Materials Data on CsHoS2 by Materials Project

description: CsHoS2 is H-Phase structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Cs1+ is bonded in a 6-coordinate geometry to six equivalent S2- atoms. All Cs–S bond lengths are 3.49 Å. Ho3+ is bonded to six equivalent S2- atoms to form edge-sharing HoS6 octahedra. All Ho–S bond lengths are 2.77 Å. S2- is bonded to three equivalent Cs1+ and three equivalent Ho3+ atoms to form a mixture of distorted corner, edge, and face-sharing SCs3Ho3 octahedra. The corner-sharing octahedra tilt angles range from 0–40°.
DOI: 10.17188/1677042
title: Materials Data on CN2O by Materials Project

description: N2CO is gamma plutonium-like structured and crystallizes in the tetragonal P-42_1m space group. The structure is zero-dimensional and consists of two urea molecules. C4+ is bonded in a trigonal planar geometry to two equivalent N1- and one O2- atom. Both C–N bond lengths are 1.32 Å. The C–O bond length is 1.32 Å. N1- is bonded in a single-bond geometry to one C4+ atom. O2- is bonded in a single-bond geometry to one C4+ atom.
DOI: 10.17188/1677043
title: Materials Data on MgMnGeO4 by Materials Project

description: MgMnGeO4 is Hausmannite-derived structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with four equivalent MnO6 octahedra, corners with two equivalent GeO4 tetrahedra, edges with two equivalent MgO6 octahedra, edges with two equivalent MnO6 octahedra, and edges with two equivalent GeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 55–59°. There are four shorter (2.12 Å) and two longer (2.20 Å) Mg–O bond lengths. Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with four equivalent MgO6 octahedra, corners with four equivalent MnO6 octahedra, corners with four equivalent GeO4 tetrahedra, edges with two equivalent MgO6 octahedra, and an edgeedge with one GeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 53–59°. There are three shorter (2.17 Å) and three longer (2.34 Å) Mn–O bond lengths. Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with two equivalent MgO6 octahedra, corners with four equivalent MnO6 octahedra, an edgeedge with one MnO6 octahedra, and edges with two equivalent MgO6 octahedra. The corner-sharing octahedra tilt angles range from 58–64°. There are a spread of Ge–O bond distances ranging from 1.76–1.81 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to two equivalent Mg2+, one Mn2+, and one Ge4+ atom. In the second O2- site, O2- is bonded to two equivalent Mg2+, one Mn2+, and one Ge4+ atom to form distorted corner-sharing OMg2MnGe tetrahedra. In the third O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Mg2+, two equivalent Mn2+, and one Ge4+ atom.
DOI: 10.17188/1677044
title: Materials Data on Ni(ClO4)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: 10.17188/1677045
title: Materials Data on AuN7O9 by Materials Project

description: AuN4(NO3)3 crystallizes in the orthorhombic Amm2 space group. The structure is zero-dimensional and consists of two azanide;gold molecules and six nitric acid molecules.
DOI: 10.17188/1677047
title: Materials Data on SmSiPt by Materials Project

description: SmPtSi crystallizes in the tetragonal I4_1md space group. The structure is three-dimensional. Sm2+ is bonded in a 6-coordinate geometry to six equivalent Si4- atoms. There are four shorter (3.18 Å) and two longer (3.23 Å) Sm–Si bond lengths. Pt2+ is bonded in a trigonal planar geometry to three equivalent Si4- atoms. There are two shorter (2.41 Å) and one longer (2.42 Å) Pt–Si bond lengths. Si4- is bonded in a distorted trigonal planar geometry to six equivalent Sm2+ and three equivalent Pt2+ atoms.
DOI: 10.17188/1677048
title: Materials Data on Na3GeMo3O19 by Materials Project

description: Na3Mo3GeO19 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Na sites. In the first Na site, Na is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.30–2.65 Å. In the second Na site, Na is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Na–O bond distances ranging from 2.35–2.86 Å. In the third Na site, Na is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.36–2.96 Å. There are three inequivalent Mo sites. In the first Mo site, Mo is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Mo–O bond distances ranging from 1.75–2.56 Å. In the second Mo site, Mo is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Mo–O bond distances ranging from 1.76–2.33 Å. In the third Mo site, Mo is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Mo–O bond distances ranging from 1.73–2.17 Å. Ge is bonded in a tetrahedral geometry to four O atoms. There are a spread of Ge–O bond distances ranging from 1.78–1.81 Å. There are nineteen inequivalent O sites. In the first O site, O is bonded in a distorted trigonal planar geometry to two equivalent Na and one Mo atom. In the second O site, O is bonded in a bent 120 degrees geometry to two Mo atoms. In the third O site, O is bonded in a 1-coordinate geometry to two Na and one Mo atom. In the fourth O site, O is bonded in a bent 120 degrees geometry to two Mo atoms. In the fifth O site, O is bonded in a 1-coordinate geometry to one Na, one Mo, and one Ge atom. In the sixth O site, O is bonded in a bent 120 degrees geometry to one Na and one Mo atom. In the seventh O site, O is bonded in a linear geometry to one Na and one Mo atom. In the eighth O site, O is bonded in a distorted trigonal non-coplanar geometry to one Na and two Mo atoms. In the ninth O site, O is bonded in a 3-coordinate geometry to two Mo and one Ge atom. In the tenth O site, O is bonded in a single-bond geometry to one Mo atom. In the eleventh O site, O is bonded in a 2-coordinate geometry to two equivalent Na and one Mo atom. In the twelfth O site, O is bonded in a 1-coordinate geometry to two Mo and one Ge atom. In the thirteenth O site, O is bonded in a distorted bent 150 degrees geometry to one Na and one Ge atom. In the fourteenth O site, O is bonded in a distorted bent 150 degrees geometry to one Na and one O atom. The O–O bond length is 1.23 Å. In the fifteenth O site, O is bonded in a distorted bent 150 degrees geometry to two Na atoms. In the sixteenth O site, O is bonded in a bent 120 degrees geometry to one Na and one O atom. The O–O bond length is 1.23 Å. In the seventeenth O site, O is bonded in a bent 120 degrees geometry to one Na and one O atom. In the eighteenth O site, O is bonded in a 2-coordinate geometry to two Na atoms. In the nineteenth O site, O is bonded in a single-bond geometry to one Na atom.
DOI: 10.17188/1677049
title: Materials Data on Sr3TiN3 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