cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1705014
title: Materials Data on ZrNbFe4 by Materials Project

description: ZrNbFe4 is Hexagonal Laves-derived structured and crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Zr is bonded in a 12-coordinate geometry to three equivalent Zr, one Nb, and twelve Fe atoms. All Zr–Zr bond lengths are 3.05 Å. The Zr–Nb bond length is 3.03 Å. There are a spread of Zr–Fe bond distances ranging from 2.88–2.97 Å. Nb is bonded in a 12-coordinate geometry to one Zr, three equivalent Nb, and twelve Fe atoms. All Nb–Nb bond lengths are 2.97 Å. There are a spread of Nb–Fe bond distances ranging from 2.79–2.90 Å. There are three inequivalent Fe sites. In the first Fe site, Fe is bonded to three equivalent Zr, three equivalent Nb, and six Fe atoms to form a mixture of corner, edge, and face-sharing FeZr3Nb3Fe6 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.43–2.50 Å. In the second Fe site, Fe is bonded to six equivalent Nb and six equivalent Fe atoms to form FeNb6Fe6 cuboctahedra that share corners with twelve equivalent FeZr3Nb3Fe6 cuboctahedra, edges with six equivalent FeNb6Fe6 cuboctahedra, and faces with twenty FeZr6Fe6 cuboctahedra. In the third Fe site, Fe is bonded to six equivalent Zr and six equivalent Fe atoms to form FeZr6Fe6 cuboctahedra that share corners with twelve equivalent FeZr3Nb3Fe6 cuboctahedra, edges with six equivalent FeZr6Fe6 cuboctahedra, and faces with twenty FeNb6Fe6 cuboctahedra.
DOI: 10.17188/1705015
title: Materials Data on VSiNi by Materials Project

description: VNiSi crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. V2+ is bonded to five equivalent Si4- atoms to form distorted VSi5 trigonal bipyramids that share corners with eight equivalent NiSi4 tetrahedra, corners with eight equivalent VSi5 trigonal bipyramids, edges with six equivalent NiSi4 tetrahedra, and edges with six equivalent VSi5 trigonal bipyramids. There are a spread of V–Si bond distances ranging from 2.51–2.57 Å. Ni2+ is bonded to four equivalent Si4- atoms to form NiSi4 tetrahedra that share corners with eight equivalent NiSi4 tetrahedra, corners with eight equivalent VSi5 trigonal bipyramids, edges with two equivalent NiSi4 tetrahedra, and edges with six equivalent VSi5 trigonal bipyramids. There are a spread of Ni–Si bond distances ranging from 2.26–2.30 Å. Si4- is bonded in a 9-coordinate geometry to five equivalent V2+ and four equivalent Ni2+ atoms.
DOI: 10.17188/1705016
title: Materials Data on Li2Fe3SnO8 by Materials Project

description: Li2Fe3SnO8 is Spinel-derived structured and crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. there are two inequivalent Li sites. In the first Li site, Li is bonded to six O atoms to form LiO6 octahedra that share corners with three equivalent LiO4 tetrahedra, corners with three equivalent SnO4 tetrahedra, and edges with six equivalent FeO6 octahedra. There are a spread of Li–O bond distances ranging from 2.12–2.15 Å. In the second Li site, Li is bonded to four O atoms to form LiO4 tetrahedra that share corners with three equivalent LiO6 octahedra and corners with nine equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 54–61°. There are three shorter (1.99 Å) and one longer (2.02 Å) Li–O bond lengths. Fe is bonded to six O atoms to form FeO6 octahedra that share corners with three equivalent LiO4 tetrahedra, corners with three equivalent SnO4 tetrahedra, edges with two equivalent LiO6 octahedra, and edges with four equivalent FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.91–2.13 Å. Sn is bonded to four O atoms to form SnO4 tetrahedra that share corners with three equivalent LiO6 octahedra and corners with nine equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 59–61°. There are three shorter (1.99 Å) and one longer (2.02 Å) Sn–O bond lengths. There are seven inequivalent O sites. In the first O site, O is bonded in a rectangular see-saw-like geometry to two Li and two equivalent Fe atoms. In the second O site, O is bonded in a rectangular see-saw-like geometry to two Li and two equivalent Fe atoms. There is one shorter (1.91 Å) and one longer (1.97 Å) O–Fe bond length. In the third O site, O is bonded in a distorted rectangular see-saw-like geometry to one Li and three equivalent Fe atoms. In the fourth O site, O is bonded in a rectangular see-saw-like geometry to two Li and two equivalent Fe atoms. In the fifth O site, O is bonded to one Li, two equivalent Fe, and one Sn atom to form distorted OLiFe2Sn trigonal pyramids that share a cornercorner with one OFe3Sn tetrahedra, corners with two equivalent OLiFe2Sn trigonal pyramids, an edgeedge with one OFe3Sn tetrahedra, and edges with two equivalent OLiFe2Sn trigonal pyramids. There are one shorter (2.05 Å) and one longer (2.10 Å) O–Fe bond lengths. In the sixth O site, O is bonded to three equivalent Fe and one Sn atom to form a mixture of distorted edge and corner-sharing OFe3Sn tetrahedra. In the seventh O site, O is bonded to one Li, two equivalent Fe, and one Sn atom to form distorted OLiFe2Sn trigonal pyramids that share a cornercorner with one OFe3Sn tetrahedra, corners with two OLiFe2Sn trigonal pyramids, an edgeedge with one OFe3Sn tetrahedra, and edges with two OLiFe2Sn trigonal pyramids.
DOI: 10.17188/1705017
title: Materials Data on LiCaCoF6 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: 10.17188/1705019
title: Materials Data on MgCr3Se3(SO8)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: 10.17188/1705020
title: Materials Data on V2O3F 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: 10.17188/1705021
title: Materials Data on K2FeAuF6 by Materials Project

description: K2FeAuF6 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. K1+ is bonded to twelve equivalent F1- atoms to form KF12 cuboctahedra that share corners with twelve equivalent KF12 cuboctahedra, faces with six equivalent KF12 cuboctahedra, faces with four equivalent FeF6 octahedra, and faces with four equivalent AuF6 octahedra. All K–F bond lengths are 3.12 Å. Fe3+ is bonded to six equivalent F1- atoms to form FeF6 octahedra that share corners with six equivalent AuF6 octahedra and faces with eight equivalent KF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Fe–F bond lengths are 1.97 Å. Au1+ is bonded to six equivalent F1- atoms to form AuF6 octahedra that share corners with six equivalent FeF6 octahedra and faces with eight equivalent KF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Au–F bond lengths are 2.44 Å. F1- is bonded in a 1-coordinate geometry to four equivalent K1+, one Fe3+, and one Au1+ atom.
DOI: 10.17188/1705022
title: Materials Data on Dy2H4(SO4)3 by Materials Project

description: Dy2H4(SO4)3 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Dy3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Dy–O bond distances ranging from 2.31–2.42 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are two inequivalent S+4.67+ sites. In the first S+4.67+ site, S+4.67+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of S–O bond distances ranging from 1.54–1.57 Å. In the second S+4.67+ site, S+4.67+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.48 Å) and two longer (1.50 Å) S–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Dy3+ and one S+4.67+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Dy3+ and one S+4.67+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Dy3+ and one S+4.67+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Dy3+ and one S+4.67+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Dy3+ and one S+4.67+ atom. In the sixth O2- site, O2- is bonded in a distorted water-like geometry to one Dy3+ and two H1+ atoms.
DOI: 10.17188/1705023
title: Materials Data on Th2(SiIr)3 by Materials Project

description: Th2(IrSi)3 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Th is bonded in a 6-coordinate geometry to four equivalent Th, one Ir, and one Si atom. All Th–Th bond lengths are 2.90 Å. The Th–Ir bond length is 2.59 Å. The Th–Si bond length is 3.01 Å. There are two inequivalent Ir sites. In the first Ir site, Ir is bonded in a linear geometry to one Th and one Si atom. The Ir–Si bond length is 2.32 Å. In the second Ir site, Ir is bonded in a linear geometry to two equivalent Si atoms. Both Ir–Si bond lengths are 2.28 Å. There are two inequivalent Si sites. In the first Si site, Si is bonded in a distorted linear geometry to one Th and one Ir atom. In the second Si site, Si is bonded in a linear geometry to two equivalent Ir atoms.
DOI: 10.17188/1705024
title: Materials Data on ZnH12S2(NO2)4 by Materials Project

description: Zn(NH3)4(SO4)2 is Silicon tetrafluoride-derived structured and crystallizes in the orthorhombic Pna2_1 space group. The structure is zero-dimensional and consists of sixteen ammonia molecules, four peroxydisulfuric acid molecules, and four zinc molecules.
DOI: 10.17188/1705025
title: Materials Data on Li7Mn2(CoO4)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: 10.17188/1705027
title: Materials Data on Sr3NbCoO7 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: 10.17188/1705028
title: Materials Data on AlPt3 by Materials Project

description: Pt3Al crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. there are two inequivalent Pt sites. In the first Pt site, Pt is bonded to eight equivalent Pt and four equivalent Al atoms to form distorted PtAl4Pt8 cuboctahedra that share corners with twelve equivalent PtAl4Pt8 cuboctahedra, edges with eight equivalent AlPt12 cuboctahedra, faces with four equivalent AlPt12 cuboctahedra, and faces with six equivalent PtAl4Pt8 cuboctahedra. All Pt–Pt bond lengths are 2.79 Å. All Pt–Al bond lengths are 2.76 Å. In the second Pt site, Pt is bonded in a 2-coordinate geometry to eight Pt and four equivalent Al atoms. All Pt–Pt bond lengths are 2.78 Å. There are two shorter (2.62 Å) and two longer (2.95 Å) Pt–Al bond lengths. Al is bonded to twelve Pt atoms to form AlPt12 cuboctahedra that share corners with twelve equivalent AlPt12 cuboctahedra, edges with eight equivalent PtAl4Pt8 cuboctahedra, faces with four equivalent PtAl4Pt8 cuboctahedra, and faces with six equivalent AlPt12 cuboctahedra.
DOI: 10.17188/1705029
title: Materials Data on MnHgS2 by Materials Project

description: MnHgS2 is Enargite-like structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. Mn2+ is bonded to four S2- atoms to form MnS4 tetrahedra that share corners with six equivalent MnS4 tetrahedra and corners with six equivalent HgS4 tetrahedra. There are one shorter (2.39 Å) and three longer (2.47 Å) Mn–S bond lengths. Hg2+ is bonded to four S2- atoms to form HgS4 tetrahedra that share corners with six equivalent MnS4 tetrahedra and corners with six equivalent HgS4 tetrahedra. There are one shorter (2.57 Å) and three longer (2.58 Å) Hg–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to three equivalent Mn2+ and one Hg2+ atom to form corner-sharing SMn3Hg tetrahedra. In the second S2- site, S2- is bonded to one Mn2+ and three equivalent Hg2+ atoms to form corner-sharing SMnHg3 tetrahedra.
DOI: 10.17188/1705030
title: Materials Data on CaTi2O6 by Materials Project

description: CaTi2O6 is Hydrophilite-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ca is bonded to six O atoms to form CaO6 octahedra that share corners with twelve TiO6 octahedra. The corner-sharing octahedra tilt angles range from 46–55°. There are a spread of Ca–O bond distances ranging from 2.34–2.41 Å. There are two inequivalent Ti sites. In the first Ti site, Ti is bonded to six O atoms to form TiO6 octahedra that share corners with six equivalent CaO6 octahedra and edges with three equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 50–54°. There are a spread of Ti–O bond distances ranging from 1.90–2.08 Å. In the second Ti site, Ti is bonded to six O atoms to form TiO6 octahedra that share corners with six equivalent CaO6 octahedra and edges with three equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 46–55°. There are a spread of Ti–O bond distances ranging from 1.91–2.07 Å. There are six inequivalent O sites. In the first O site, O is bonded in a distorted trigonal planar geometry to one Ca and two equivalent Ti atoms. In the second O site, O is bonded in a distorted trigonal planar geometry to one Ca and two equivalent Ti atoms. In the third O site, O is bonded in a distorted trigonal planar geometry to one Ca and two equivalent Ti atoms. In the fourth O site, O is bonded in a distorted trigonal planar geometry to one Ca and two equivalent Ti atoms. In the fifth O site, O is bonded in a distorted trigonal planar geometry to one Ca and two equivalent Ti atoms. In the sixth O site, O is bonded in a trigonal planar geometry to one Ca and two equivalent Ti atoms.
DOI: 10.17188/1705032
title: Materials Data on MoH8N2O5F2 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: 10.17188/1705033
title: Materials Data on KRb2AuF6 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: 10.17188/1705034
title: Materials Data on SrLiNb2O6F by Materials Project

description: LiSrNb2O6F crystallizes in the monoclinic Pc space group. The structure is three-dimensional. Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.05–2.55 Å. Sr2+ is bonded in a 8-coordinate geometry to seven O2- and one F1- atom. There are a spread of Sr–O bond distances ranging from 2.40–2.87 Å. The Sr–F bond length is 2.72 Å. There are two inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Nb–O bond distances ranging from 1.81–2.55 Å. In the second Nb5+ site, Nb5+ is bonded in a 5-coordinate geometry to four O2- and one F1- atom. There are a spread of Nb–O bond distances ranging from 1.81–2.16 Å. The Nb–F bond length is 2.01 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Sr2+ and two Nb5+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Sr2+ and two equivalent Nb5+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Li1+ and one Nb5+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Li1+ and one Nb5+ atom. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to one Li1+, two equivalent Sr2+, and two equivalent Nb5+ atoms. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+, one Sr2+, and two equivalent Nb5+ atoms. F1- is bonded in a 1-coordinate geometry to one Sr2+ and one Nb5+ atom.
DOI: 10.17188/1705035
title: Materials Data on K3VSO3 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: 10.17188/1705036
title: Materials Data on RbDyBr3 by Materials Project

description: RbDyBr3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Rb is bonded in a 8-coordinate geometry to eight Br atoms. There are a spread of Rb–Br bond distances ranging from 3.53–3.87 Å. Dy is bonded to six Br atoms to form corner-sharing DyBr6 octahedra. The corner-sharing octahedra tilt angles range from 24–25°. All Dy–Br bond lengths are 2.88 Å. There are two inequivalent Br sites. In the first Br site, Br is bonded in a 5-coordinate geometry to three equivalent Rb and two equivalent Dy atoms. In the second Br site, Br is bonded in a distorted square co-planar geometry to two equivalent Rb and two equivalent Dy atoms.
DOI: 10.17188/1705037
title: Materials Data on Cu2ClO3 by Materials Project

description: Cu2O3Cl crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent Cu sites. In the first Cu site, Cu is bonded to six equivalent O atoms to form edge-sharing CuO6 octahedra. All Cu–O bond lengths are 1.99 Å. In the second Cu site, Cu is bonded to four equivalent O and two equivalent Cl atoms to form distorted edge-sharing CuCl2O4 octahedra. All Cu–O bond lengths are 1.90 Å. Both Cu–Cl bond lengths are 2.63 Å. O is bonded in a trigonal non-coplanar geometry to three Cu atoms. Cl is bonded in a 3-coordinate geometry to three equivalent Cu atoms.
DOI: 10.17188/1705038
title: Materials Data on Zn3Si by Materials Project

description: Zn3Si is beta Cu3Ti-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Zn sites. In the first Zn site, Zn is bonded to eight Zn and four equivalent Si atoms to form ZnZn8Si4 cuboctahedra that share corners with twelve equivalent ZnZn8Si4 cuboctahedra, edges with eight equivalent SiZn12 cuboctahedra, edges with sixteen ZnZn8Si4 cuboctahedra, faces with four equivalent SiZn12 cuboctahedra, and faces with fourteen ZnZn8Si4 cuboctahedra. There are four shorter (2.78 Å) and four longer (2.79 Å) Zn–Zn bond lengths. All Zn–Si bond lengths are 2.79 Å. In the second Zn site, Zn is bonded to eight equivalent Zn and four equivalent Si atoms to form ZnZn8Si4 cuboctahedra that share corners with four equivalent ZnZn8Si4 cuboctahedra, corners with eight equivalent SiZn12 cuboctahedra, edges with twenty-four ZnZn8Si4 cuboctahedra, faces with six equivalent SiZn12 cuboctahedra, and faces with twelve ZnZn8Si4 cuboctahedra. All Zn–Si bond lengths are 2.78 Å. Si is bonded to twelve Zn atoms to form SiZn12 cuboctahedra that share corners with four equivalent SiZn12 cuboctahedra, corners with eight equivalent ZnZn8Si4 cuboctahedra, edges with eight equivalent SiZn12 cuboctahedra, edges with sixteen equivalent ZnZn8Si4 cuboctahedra, faces with four equivalent SiZn12 cuboctahedra, and faces with fourteen ZnZn8Si4 cuboctahedra.
DOI: 10.17188/1705039
title: Materials Data on Mn6O5F7 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: 10.17188/1705042
title: Materials Data on Cs2TaAgCl6 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: 10.17188/1705043
title: Materials Data on CoF3 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: 10.17188/1705044
title: Materials Data on Na2C by Materials Project

description: Na2C is Fluorite structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Na1+ is bonded to four equivalent C2- atoms to form a mixture of edge and corner-sharing NaC4 tetrahedra. All Na–C bond lengths are 2.70 Å. C2- is bonded in a body-centered cubic geometry to eight equivalent Na1+ atoms.
DOI: 10.17188/1705045
title: Materials Data on La3Tm by Materials Project

description: TmLa3 is beta Cu3Ti-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Tm is bonded to twelve La atoms to form TmLa12 cuboctahedra that share corners with four equivalent TmLa12 cuboctahedra, corners with eight equivalent LaLa8Tm4 cuboctahedra, edges with eight equivalent TmLa12 cuboctahedra, edges with sixteen equivalent LaLa8Tm4 cuboctahedra, faces with four equivalent TmLa12 cuboctahedra, and faces with fourteen LaLa8Tm4 cuboctahedra. There are four shorter (3.69 Å) and eight longer (3.70 Å) Tm–La bond lengths. There are two inequivalent La sites. In the first La site, La is bonded to four equivalent Tm and eight La atoms to form LaLa8Tm4 cuboctahedra that share corners with twelve equivalent LaLa8Tm4 cuboctahedra, edges with eight equivalent TmLa12 cuboctahedra, edges with sixteen LaLa8Tm4 cuboctahedra, faces with four equivalent TmLa12 cuboctahedra, and faces with fourteen LaLa8Tm4 cuboctahedra. There are four shorter (3.69 Å) and four longer (3.70 Å) La–La bond lengths. In the second La site, La is bonded to four equivalent Tm and eight equivalent La atoms to form LaLa8Tm4 cuboctahedra that share corners with four equivalent LaLa8Tm4 cuboctahedra, corners with eight equivalent TmLa12 cuboctahedra, edges with twenty-four LaLa8Tm4 cuboctahedra, faces with six equivalent TmLa12 cuboctahedra, and faces with twelve LaLa8Tm4 cuboctahedra.
DOI: 10.17188/1705047
title: Materials Data on Li6WO6 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