cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1321199
title: Materials Data on ZnSi2CuO6 (SG:15) 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: 10.17188/1321200
title: Materials Data on Mg2TeWO6 by Materials Project

description: Mg2WTeO6 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Mg2+ is bonded in a 4-coordinate geometry to five O2- atoms. There are a spread of Mg–O bond distances ranging from 2.05–2.66 Å. W4+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of W–O bond distances ranging from 1.93–2.00 Å. Te4+ is bonded in a square co-planar geometry to four O2- atoms. There are two shorter (2.15 Å) and two longer (2.36 Å) Te–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Mg2+, one W4+, and one Te4+ atom. In the second O2- site, O2- is bonded in a trigonal planar geometry to one Mg2+, one W4+, and one Te4+ atom. In the third O2- site, O2- is bonded in a trigonal planar geometry to two equivalent Mg2+ and one W4+ atom.
DOI: 10.17188/1321201
title: Materials Data on Mg2MnWO6 (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: 10.17188/1321203
title: Materials Data on BaMg(SnO2)4 (SG:162) 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: 10.17188/1321204
title: Materials Data on Ca2MoWO6 by Materials Project

description: Ca2WMoO6 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.32–2.86 Å. W2+ is bonded to six O2- atoms to form WO6 octahedra that share corners with six equivalent MoO6 octahedra. The corner-sharing octahedra tilt angles range from 33–36°. There are a spread of W–O bond distances ranging from 1.99–2.04 Å. Mo6+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with six equivalent WO6 octahedra. The corner-sharing octahedra tilt angles range from 33–36°. There are a spread of Mo–O bond distances ranging from 2.15–2.18 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Ca2+, one W2+, and one Mo6+ atom. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Ca2+, one W2+, and one Mo6+ atom. In the third O2- site, O2- is bonded to two equivalent Ca2+, one W2+, and one Mo6+ atom to form distorted corner-sharing OCa2MoW tetrahedra.
DOI: 10.17188/1321205
title: Materials Data on Mg2TiWO6 by Materials Project

description: Mg2TiWO6 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Mg2+ is bonded in a 4-coordinate geometry to seven O2- atoms. There are a spread of Mg–O bond distances ranging from 2.06–2.66 Å. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six equivalent WO6 octahedra. The corner-sharing octahedra tilt angles range from 43–44°. There are a spread of Ti–O bond distances ranging from 1.93–2.04 Å. W4+ is bonded to six O2- atoms to form WO6 octahedra that share corners with six equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 43–44°. There are a spread of W–O bond distances ranging from 2.05–2.11 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Mg2+, one Ti4+, and one W4+ atom. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Mg2+, one Ti4+, and one W4+ atom. In the third O2- site, O2- is bonded to two equivalent Mg2+, one Ti4+, and one W4+ atom to form distorted corner-sharing OMg2TiW trigonal pyramids.
DOI: 10.17188/1321206
title: Materials Data on Zn2AgWO6 by Materials Project

description: WAgZn2O6 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. W6+ is bonded to six O2- atoms to form WO6 octahedra that share corners with six equivalent AgO6 octahedra and corners with eight equivalent ZnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 47–62°. There is four shorter (1.94 Å) and two longer (1.99 Å) W–O bond length. Ag2+ is bonded to six O2- atoms to form distorted AgO6 octahedra that share corners with six equivalent WO6 octahedra and corners with eight equivalent ZnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 47–62°. There are a spread of Ag–O bond distances ranging from 2.11–2.75 Å. Zn2+ is bonded to four O2- atoms to form distorted ZnO4 tetrahedra that share corners with four equivalent WO6 octahedra, corners with four equivalent AgO6 octahedra, and corners with two equivalent ZnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 52–95°. There are a spread of Zn–O bond distances ranging from 1.97–2.05 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one W6+, one Ag2+, and one Zn2+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one W6+, one Ag2+, and one Zn2+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one W6+, one Ag2+, and two equivalent Zn2+ atoms.
DOI: 10.17188/1321207
title: Materials Data on CrWO6 by Materials Project

description: WCrO6 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. W6+ is bonded to six O2- atoms to form WO6 octahedra that share corners with six equivalent CrO6 octahedra. The corner-sharing octahedra tilt angles range from 30–31°. There is four shorter (1.93 Å) and two longer (1.94 Å) W–O bond length. Cr6+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six equivalent WO6 octahedra. The corner-sharing octahedra tilt angles range from 30–31°. There is two shorter (1.82 Å) and four longer (1.83 Å) Cr–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one W6+ and one Cr6+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one W6+ and one Cr6+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one W6+ and one Cr6+ atom.
DOI: 10.17188/1321208
title: Materials Data on Zn2SbWO6 by Materials Project

description: WZn2SbO6 is pyrite-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. W5+ is bonded to six O2- atoms to form WO6 octahedra that share corners with six equivalent SbO6 octahedra and corners with eight equivalent ZnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 48–54°. There are a spread of W–O bond distances ranging from 1.98–2.10 Å. Zn2+ is bonded to four O2- atoms to form distorted ZnO4 tetrahedra that share corners with four equivalent WO6 octahedra, corners with four equivalent SbO6 octahedra, and corners with two equivalent ZnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 57–86°. There are a spread of Zn–O bond distances ranging from 1.99–2.09 Å. Sb3+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with six equivalent WO6 octahedra and corners with eight equivalent ZnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 48–54°. There are a spread of Sb–O bond distances ranging from 2.24–2.40 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one W5+, one Zn2+, and one Sb3+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one W5+, one Zn2+, and one Sb3+ atom. In the third O2- site, O2- is bonded to one W5+, two equivalent Zn2+, and one Sb3+ atom to form distorted corner-sharing OZn2SbW tetrahedra.
DOI: 10.17188/1321209
title: Materials Data on Ca2CuWO6 by Materials Project

description: Ca2WCuO6 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.36–2.75 Å. W6+ is bonded to six O2- atoms to form WO6 octahedra that share corners with six equivalent CuO6 octahedra. The corner-sharing octahedra tilt angles range from 30–33°. There is four shorter (1.95 Å) and two longer (1.96 Å) W–O bond length. Cu2+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with six equivalent WO6 octahedra. The corner-sharing octahedra tilt angles range from 30–33°. There are a spread of Cu–O bond distances ranging from 2.02–2.18 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Ca2+, one W6+, and one Cu2+ atom. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Ca2+, one W6+, and one Cu2+ atom. In the third O2- site, O2- is bonded to two equivalent Ca2+, one W6+, and one Cu2+ atom to form distorted corner-sharing OCa2CuW tetrahedra.
DOI: 10.17188/1321210
title: Materials Data on Ca2SnWO6 by Materials Project

description: Ca2WSnO6 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ca2+ is bonded in a 4-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.33–3.08 Å. W6+ is bonded to six O2- atoms to form WO6 octahedra that share corners with six equivalent SnO6 octahedra. The corner-sharing octahedra tilt angles range from 37–45°. There is two shorter (1.95 Å) and four longer (1.97 Å) W–O bond length. Sn2+ is bonded to six O2- atoms to form SnO6 octahedra that share corners with six equivalent WO6 octahedra. The corner-sharing octahedra tilt angles range from 37–45°. There are a spread of Sn–O bond distances ranging from 2.39–2.50 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to three equivalent Ca2+, one W6+, and one Sn2+ atom. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Ca2+, one W6+, and one Sn2+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ca2+, one W6+, and one Sn2+ atom.
DOI: 10.17188/1321211
title: Materials Data on ZnSi2SnO6 (SG:15) 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: 10.17188/1321212
title: Materials Data on Mg2AgWO6 by Materials Project

description: Mg2WAgO6 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Mg2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mg–O bond distances ranging from 2.06–2.43 Å. W6+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of W–O bond distances ranging from 1.92–1.99 Å. Ag2+ is bonded in a 4-coordinate geometry to six O2- atoms. There are a spread of Ag–O bond distances ranging from 2.04–2.83 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Mg2+, one W6+, and one Ag2+ atom. In the second O2- site, O2- is bonded to two equivalent Mg2+, one W6+, and one Ag2+ atom to form a mixture of distorted edge and corner-sharing OMg2AgW tetrahedra. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Mg2+, one W6+, and one Ag2+ atom.
DOI: 10.17188/1321213
title: Materials Data on Ca2BiWO6 by Materials Project

description: Ca2WBiO6 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ca2+ is bonded in a 4-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.32–3.04 Å. W5+ is bonded to six O2- atoms to form WO6 octahedra that share corners with six equivalent BiO6 octahedra. The corner-sharing octahedra tilt angles range from 36–43°. There are a spread of W–O bond distances ranging from 1.96–2.06 Å. Bi3+ is bonded to six O2- atoms to form BiO6 octahedra that share corners with six equivalent WO6 octahedra. The corner-sharing octahedra tilt angles range from 36–43°. There are four shorter (2.37 Å) and two longer (2.39 Å) Bi–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to three equivalent Ca2+, one W5+, and one Bi3+ atom. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Ca2+, one W5+, and one Bi3+ atom. In the third O2- site, O2- is bonded in a distorted see-saw-like geometry to two equivalent Ca2+, one W5+, and one Bi3+ atom.
DOI: 10.17188/1321214
title: Materials Data on Mg2CuWO6 by Materials Project

description: Mg2WCuO6 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Mg2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Mg–O bond distances ranging from 2.03–2.19 Å. W6+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of W–O bond distances ranging from 1.92–2.01 Å. Cu2+ is bonded in a distorted square co-planar geometry to four O2- atoms. There is two shorter (1.87 Å) and two longer (2.10 Å) Cu–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Mg2+, one W6+, and one Cu2+ atom to form distorted corner-sharing OMg2CuW trigonal pyramids. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Mg2+, one W6+, and one Cu2+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Mg2+ and one W6+ atom.
DOI: 10.17188/1321215
title: Materials Data on Mg2SnWO6 by Materials Project

description: Mg2WSnO6 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Mg2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Mg–O bond distances ranging from 2.01–2.41 Å. W6+ is bonded to six O2- atoms to form WO6 octahedra that share corners with six equivalent SnO6 octahedra. The corner-sharing octahedra tilt angles range from 46–62°. There is four shorter (1.94 Å) and two longer (2.01 Å) W–O bond length. Sn2+ is bonded to six O2- atoms to form SnO6 octahedra that share corners with six equivalent WO6 octahedra. The corner-sharing octahedra tilt angles range from 46–62°. There are a spread of Sn–O bond distances ranging from 2.34–2.65 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Mg2+, one W6+, and one Sn2+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Mg2+, one W6+, and one Sn2+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Mg2+, one W6+, and one Sn2+ atom.
DOI: 10.17188/1321216
title: Materials Data on TiZn2WO6 by Materials Project

description: TiWZn2O6 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six equivalent WO6 octahedra. The corner-sharing octahedra tilt angles range from 42–45°. There are a spread of Ti–O bond distances ranging from 1.94–2.06 Å. W4+ is bonded to six O2- atoms to form WO6 octahedra that share corners with six equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 42–45°. There are a spread of W–O bond distances ranging from 2.04–2.12 Å. Zn2+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Zn–O bond distances ranging from 2.03–2.15 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Ti4+, one W4+, and one Zn2+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Ti4+, one W4+, and one Zn2+ atom. In the third O2- site, O2- is bonded to one Ti4+, one W4+, and two equivalent Zn2+ atoms to form distorted corner-sharing OTiZn2W tetrahedra.
DOI: 10.17188/1321217
title: Materials Data on Ca2TaWO6 by Materials Project

description: Ca2TaWO6 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.34–2.86 Å. Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with six equivalent WO6 octahedra. The corner-sharing octahedra tilt angles range from 32–34°. There are two shorter (2.00 Å) and four longer (2.01 Å) Ta–O bond lengths. W3+ is bonded to six O2- atoms to form WO6 octahedra that share corners with six equivalent TaO6 octahedra. The corner-sharing octahedra tilt angles range from 32–34°. There are two shorter (2.16 Å) and four longer (2.17 Å) W–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Ca2+, one Ta5+, and one W3+ atom. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Ca2+, one Ta5+, and one W3+ atom. In the third O2- site, O2- is bonded to two equivalent Ca2+, one Ta5+, and one W3+ atom to form distorted corner-sharing OCa2TaW tetrahedra.
DOI: 10.17188/1321218
title: Materials Data on Mg2CoWO6 (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: 10.17188/1321219
title: Materials Data on Zn2NiWO6 (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: 10.17188/1321220
title: Materials Data on TeWO6 by Materials Project

description: WTeO6 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. W6+ is bonded to six O2- atoms to form WO6 octahedra that share corners with six equivalent TeO6 octahedra. The corner-sharing octahedral tilt angles are 31°. There is two shorter (1.93 Å) and four longer (1.94 Å) W–O bond length. Te6+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with six equivalent WO6 octahedra. The corner-sharing octahedral tilt angles are 31°. There is two shorter (1.92 Å) and four longer (1.93 Å) Te–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one W6+ and one Te6+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one W6+ and one Te6+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one W6+ and one Te6+ atom.
DOI: 10.17188/1321221
title: Materials Data on Mg2SbWO6 by Materials Project

description: Mg2WSbO6 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Mg2+ is bonded in a 4-coordinate geometry to five O2- atoms. There are a spread of Mg–O bond distances ranging from 2.05–2.42 Å. W5+ is bonded to six O2- atoms to form WO6 octahedra that share corners with six equivalent SbO6 octahedra. The corner-sharing octahedra tilt angles range from 43–55°. There are a spread of W–O bond distances ranging from 1.98–2.07 Å. Sb3+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with six equivalent WO6 octahedra. The corner-sharing octahedra tilt angles range from 43–55°. There are a spread of Sb–O bond distances ranging from 2.21–2.41 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Mg2+, one W5+, and one Sb3+ atom. In the second O2- site, O2- is bonded to two equivalent Mg2+, one W5+, and one Sb3+ atom to form a mixture of distorted edge and corner-sharing OMg2SbW tetrahedra. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Mg2+, one W5+, and one Sb3+ atom.
DOI: 10.17188/1321222
title: Materials Data on Ca2SbWO6 by Materials Project

description: Ca2WSbO6 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ca2+ is bonded in a 4-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.32–2.97 Å. W5+ is bonded to six O2- atoms to form WO6 octahedra that share corners with six equivalent SbO6 octahedra. The corner-sharing octahedra tilt angles range from 35–40°. There are two shorter (1.96 Å) and four longer (2.06 Å) W–O bond lengths. Sb3+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with six equivalent WO6 octahedra. The corner-sharing octahedra tilt angles range from 35–40°. There are two shorter (2.29 Å) and four longer (2.31 Å) Sb–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Ca2+, one W5+, and one Sb3+ atom. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Ca2+, one W5+, and one Sb3+ atom. In the third O2- site, O2- is bonded in a distorted see-saw-like geometry to two equivalent Ca2+, one W5+, and one Sb3+ atom.
DOI: 10.17188/1321223
title: Materials Data on MgWO3 by Materials Project

description: MgWO3 is Orthorhombic Perovskite structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Mg2+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Mg–O bond distances ranging from 2.04–2.11 Å. There are two inequivalent W4+ sites. In the first W4+ site, W4+ is bonded to six O2- atoms to form corner-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 46–47°. There are a spread of W–O bond distances ranging from 2.04–2.15 Å. In the second W4+ site, W4+ is bonded to six O2- atoms to form corner-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 46–47°. There are a spread of W–O bond distances ranging from 2.04–2.15 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mg2+ and two W4+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mg2+ and two W4+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Mg2+ and two W4+ atoms.
DOI: 10.17188/1321224
title: Materials Data on Zn3Co2(Si2O7)2 (SG:15) 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