cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1654541
title: Materials Data on Mg3H6SeO3 by Materials Project

description: Mg3H4SeO3H2 crystallizes in the triclinic P1 space group. The structure is two-dimensional and consists of one hydrogen molecule and one Mg3H4SeO3 sheet oriented in the (0, 0, 1) direction. In the Mg3H4SeO3 sheet, there are three inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded in a 3-coordinate geometry to one Se2- and two O2- atoms. The Mg–Se bond length is 2.64 Å. There are one shorter (1.96 Å) and one longer (2.11 Å) Mg–O bond lengths. In the second Mg2+ site, Mg2+ is bonded in a distorted water-like geometry to one Se2- and one O2- atom. The Mg–Se bond length is 2.62 Å. The Mg–O bond length is 1.93 Å. In the third Mg2+ site, Mg2+ is bonded in a distorted trigonal non-coplanar geometry to one Se2- and two O2- atoms. The Mg–Se bond length is 2.59 Å. There are one shorter (1.92 Å) and one longer (2.15 Å) Mg–O bond lengths. There are four inequivalent H+0.33+ sites. In the first H+0.33+ site, H+0.33+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the second H+0.33+ site, H+0.33+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the third H+0.33+ site, H+0.33+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the fourth H+0.33+ site, H+0.33+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. Se2- is bonded in a trigonal non-coplanar geometry to three Mg2+ atoms. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to three Mg2+ atoms. In the second O2- site, O2- is bonded in a distorted water-like geometry to one Mg2+ and two H+0.33+ atoms. In the third O2- site, O2- is bonded in a distorted water-like geometry to one Mg2+ and two H+0.33+ atoms.
DOI: 10.17188/1654542
title: Materials Data on Li6Mn5O10 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: 10.17188/1654543
title: Materials Data on Dy2Ga3Fe14 by Materials Project

description: Dy2Fe14Ga3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Dy sites. In the first Dy site, Dy is bonded in a 6-coordinate geometry to eighteen Fe atoms. There are a spread of Dy–Fe bond distances ranging from 2.90–3.26 Å. In the second Dy site, Dy is bonded in a 8-coordinate geometry to fourteen Fe and six Ga atoms. There are a spread of Dy–Fe bond distances ranging from 2.99–3.19 Å. There are four shorter (3.22 Å) and two longer (3.23 Å) Dy–Ga bond lengths. There are six inequivalent Fe sites. In the first Fe site, Fe is bonded to three Dy, seven Fe, and two Ga atoms to form FeDy3Ga2Fe7 cuboctahedra that share corners with five GaDy2Fe10 cuboctahedra, corners with ten FeDy3Ga2Fe7 cuboctahedra, edges with three GaDy2Fe10 cuboctahedra, edges with five FeDy3Ga2Fe7 cuboctahedra, faces with two GaDy2Fe10 cuboctahedra, and faces with eight FeDy3Ga2Fe7 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.46–2.68 Å. Both Fe–Ga bond lengths are 2.48 Å. In the second Fe site, Fe is bonded to three Dy, seven Fe, and two equivalent Ga atoms to form distorted FeDy3Ga2Fe7 cuboctahedra that share corners with five GaDy2Fe10 cuboctahedra, corners with ten FeDy3Ga2Fe7 cuboctahedra, edges with three GaDy2Fe10 cuboctahedra, edges with five FeDy3Ga2Fe7 cuboctahedra, faces with two equivalent GaDy2Fe10 cuboctahedra, and faces with eight FeDy3Ga2Fe7 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.49–2.68 Å. Both Fe–Ga bond lengths are 2.48 Å. In the third Fe site, Fe is bonded in a 2-coordinate geometry to one Dy, ten Fe, and three Ga atoms. There are a spread of Fe–Fe bond distances ranging from 2.29–2.89 Å. All Fe–Ga bond lengths are 2.64 Å. In the fourth Fe site, Fe is bonded in a 12-coordinate geometry to two Dy, eight Fe, and two equivalent Ga atoms. There are one shorter (2.51 Å) and one longer (2.78 Å) Fe–Fe bond lengths. Both Fe–Ga bond lengths are 2.50 Å. In the fifth Fe site, Fe is bonded in a 12-coordinate geometry to two Dy, eight Fe, and two equivalent Ga atoms. There are one shorter (2.52 Å) and one longer (2.77 Å) Fe–Fe bond lengths. Both Fe–Ga bond lengths are 2.50 Å. In the sixth Fe site, Fe is bonded in a 12-coordinate geometry to two Dy, eight Fe, and two equivalent Ga atoms. Both Fe–Ga bond lengths are 2.50 Å. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded to two equivalent Dy and ten Fe atoms to form GaDy2Fe10 cuboctahedra that share corners with four GaDy2Fe10 cuboctahedra, corners with ten FeDy3Ga2Fe7 cuboctahedra, edges with six FeDy3Ga2Fe7 cuboctahedra, faces with four FeDy3Ga2Fe7 cuboctahedra, and faces with six GaDy2Fe10 cuboctahedra. In the second Ga site, Ga is bonded to two equivalent Dy and ten Fe atoms to form GaDy2Fe10 cuboctahedra that share corners with four equivalent GaDy2Fe10 cuboctahedra, corners with ten FeDy3Ga2Fe7 cuboctahedra, edges with six FeDy3Ga2Fe7 cuboctahedra, faces with four equivalent FeDy3Ga2Fe7 cuboctahedra, and faces with six GaDy2Fe10 cuboctahedra.
DOI: 10.17188/1654544
title: Materials Data on Mg4Si3 by Materials Project

description: Mg4Si3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent Mg sites. In the first Mg site, Mg is bonded in a 4-coordinate geometry to four Si atoms. There are a spread of Mg–Si bond distances ranging from 2.78–3.05 Å. In the second Mg site, Mg is bonded in a 5-coordinate geometry to five Si atoms. There are a spread of Mg–Si bond distances ranging from 2.90–3.11 Å. In the third Mg site, Mg is bonded in a 5-coordinate geometry to five Si atoms. There are a spread of Mg–Si bond distances ranging from 2.70–2.79 Å. In the fourth Mg site, Mg is bonded in a 4-coordinate geometry to five Si atoms. There are a spread of Mg–Si bond distances ranging from 2.68–2.97 Å. In the fifth Mg site, Mg is bonded in a 2-coordinate geometry to three Si atoms. There are a spread of Mg–Si bond distances ranging from 2.70–3.10 Å. In the sixth Mg site, Mg is bonded in a 5-coordinate geometry to five Si atoms. There are a spread of Mg–Si bond distances ranging from 2.85–3.05 Å. In the seventh Mg site, Mg is bonded in a 3-coordinate geometry to four Si atoms. There are a spread of Mg–Si bond distances ranging from 2.68–3.00 Å. In the eighth Mg site, Mg is bonded in a 5-coordinate geometry to five Si atoms. There are a spread of Mg–Si bond distances ranging from 2.72–2.94 Å. There are six inequivalent Si sites. In the first Si site, Si is bonded in a 10-coordinate geometry to six Mg and two Si atoms. There are one shorter (2.45 Å) and one longer (2.82 Å) Si–Si bond lengths. In the second Si site, Si is bonded in a 9-coordinate geometry to seven Mg and two Si atoms. The Si–Si bond length is 2.59 Å. In the third Si site, Si is bonded in a 8-coordinate geometry to six Mg and two Si atoms. There are one shorter (2.46 Å) and one longer (2.49 Å) Si–Si bond lengths. In the fourth Si site, Si is bonded in a 8-coordinate geometry to six Mg and two Si atoms. In the fifth Si site, Si is bonded in a 9-coordinate geometry to seven Mg and two Si atoms. The Si–Si bond length is 2.62 Å. In the sixth Si site, Si is bonded in a 1-coordinate geometry to four Mg and two Si atoms.
DOI: 10.17188/1654545
title: Materials Data on LiTi2Zn2(PO5)2 by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1654546
title: Materials Data on Tl2ZnP4(HO2)8 by Materials Project

description: ZnTl2P4(HO2)8 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Zn2+ is bonded to six O2- atoms to form ZnO6 octahedra that share corners with four PO4 tetrahedra. There are two shorter (2.10 Å) and four longer (2.14 Å) Zn–O bond lengths. Tl1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Tl–O bond distances ranging from 2.87–3.54 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one ZnO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedral tilt angles are 51°. There are a spread of P–O bond distances ranging from 1.52–1.63 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one ZnO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedral tilt angles are 47°. There are a spread of P–O bond distances ranging from 1.51–1.62 Å. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.04 Å) and one longer (1.49 Å) H–O bond length. In the second H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.04 Å) and one longer (1.51 Å) H–O bond length. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one Tl1+, one P5+, and one H1+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Tl1+, one P5+, and one H1+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Zn2+, one Tl1+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one Tl1+ and two P5+ atoms. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Tl1+, one P5+, and one H1+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Tl1+, one P5+, and one H1+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one Zn2+, two equivalent Tl1+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted water-like geometry to one Zn2+, one Tl1+, and two H1+ atoms.
DOI: 10.17188/1654547
title: Materials Data on RbSO4 by Materials Project

description: RbSO4 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of one RbSO4 sheet oriented in the (0, 0, 1) direction. there are two inequivalent Rb sites. In the first Rb site, Rb is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Rb–O bond distances ranging from 2.86–3.41 Å. In the second Rb site, Rb is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Rb–O bond distances ranging from 2.88–3.22 Å. There are two inequivalent S sites. In the first S site, S is bonded in a bent 120 degrees geometry to two O atoms. Both S–O bond lengths are 1.45 Å. In the second S site, S is bonded in a tetrahedral geometry to four O atoms. There is two shorter (1.49 Å) and two longer (1.50 Å) S–O bond length. There are eight inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one S atom. In the second O site, O is bonded in a distorted bent 150 degrees geometry to one Rb and one O atom. The O–O bond length is 1.24 Å. In the third O site, O is bonded in a distorted single-bond geometry to one Rb and one S atom. In the fourth O site, O is bonded in a bent 120 degrees geometry to one Rb and one O atom. In the fifth O site, O is bonded in a distorted single-bond geometry to two equivalent Rb and one S atom. In the sixth O site, O is bonded in a distorted single-bond geometry to three equivalent Rb and one S atom. In the seventh O site, O is bonded in a distorted single-bond geometry to two Rb and one S atom. In the eighth O site, O is bonded in a distorted single-bond geometry to three Rb and one S atom.
DOI: 10.17188/1654548
title: Materials Data on Rb2SmCl5 by Materials Project

description: Rb2SmCl5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Rb1+ is bonded in a 8-coordinate geometry to eight Cl1- atoms. There are a spread of Rb–Cl bond distances ranging from 3.30–3.56 Å. Sm3+ is bonded to seven Cl1- atoms to form distorted edge-sharing SmCl7 pentagonal bipyramids. There are a spread of Sm–Cl bond distances ranging from 2.75–2.84 Å. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 5-coordinate geometry to four equivalent Rb1+ and one Sm3+ atom. In the second Cl1- site, Cl1- is bonded in a 1-coordinate geometry to four equivalent Rb1+ and one Sm3+ atom. In the third Cl1- site, Cl1- is bonded in a 5-coordinate geometry to four equivalent Rb1+ and one Sm3+ atom. In the fourth Cl1- site, Cl1- is bonded in a 4-coordinate geometry to two equivalent Rb1+ and two equivalent Sm3+ atoms.
DOI: 10.17188/1654549
title: Materials Data on CsSrI3 by Materials Project

description: CsSrI3 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. Cs1+ is bonded in a 8-coordinate geometry to eight I1- atoms. There are a spread of Cs–I bond distances ranging from 3.87–4.21 Å. Sr2+ is bonded to six I1- atoms to form a mixture of edge and corner-sharing SrI6 octahedra. The corner-sharing octahedral tilt angles are 40°. There are two shorter (3.29 Å) and four longer (3.33 Å) Sr–I bond lengths. There are three inequivalent I1- sites. In the first I1- site, I1- is bonded in a 5-coordinate geometry to three equivalent Cs1+ and two equivalent Sr2+ atoms. In the second I1- site, I1- is bonded in a 5-coordinate geometry to three equivalent Cs1+ and two equivalent Sr2+ atoms. In the third I1- site, I1- is bonded in a 4-coordinate geometry to two equivalent Cs1+ and two equivalent Sr2+ atoms.
DOI: 10.17188/1654551
title: Materials Data on Sm3Pt4 by Materials Project

description: Sm3Pt4 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Sm+2.67+ is bonded in a 9-coordinate geometry to nine Pt2- atoms. There are a spread of Sm–Pt bond distances ranging from 2.92–3.34 Å. There are three inequivalent Pt2- sites. In the first Pt2- site, Pt2- is bonded in a 6-coordinate geometry to six equivalent Sm+2.67+ atoms. In the second Pt2- site, Pt2- is bonded in a distorted octahedral geometry to six equivalent Sm+2.67+ atoms. In the third Pt2- site, Pt2- is bonded in a 10-coordinate geometry to seven equivalent Sm+2.67+ and three equivalent Pt2- atoms. There are one shorter (2.92 Å) and two longer (3.03 Å) Pt–Pt bond lengths.
DOI: 10.17188/1654553
title: Materials Data on LiV2OF7 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: 10.17188/1654554
title: Materials Data on Ca2LaTaO6 by Materials Project

description: Ca2LaTaO6 crystallizes in the monoclinic Pc space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.36–3.02 Å. In the second Ca2+ site, Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share corners with six equivalent TaO6 octahedra. The corner-sharing octahedra tilt angles range from 34–39°. There are a spread of Ca–O bond distances ranging from 2.29–2.35 Å. La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.37–3.02 Å. Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with six equivalent CaO6 octahedra. The corner-sharing octahedra tilt angles range from 34–39°. There are a spread of Ta–O bond distances ranging from 2.00–2.03 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to three Ca2+, one La3+, and one Ta5+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+, two equivalent La3+, and one Ta5+ atom. In the third O2- site, O2- is bonded to two Ca2+, one La3+, and one Ta5+ atom to form distorted corner-sharing OCa2LaTa tetrahedra. In the fourth O2- site, O2- is bonded to two Ca2+, one La3+, and one Ta5+ atom to form distorted corner-sharing OCa2LaTa tetrahedra. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to three Ca2+, one La3+, and one Ta5+ atom. In the sixth O2- site, O2- is bonded in a 5-coordinate geometry to two Ca2+, two equivalent La3+, and one Ta5+ atom.
DOI: 10.17188/1654555
title: Materials Data on Np3B by Materials Project

description: Np3B is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are two inequivalent Np sites. In the first Np site, Np is bonded to four equivalent Np and four equivalent B atoms to form a mixture of distorted edge, corner, and face-sharing NpNp4B4 tetrahedra. All Np–Np bond lengths are 2.71 Å. All Np–B bond lengths are 2.71 Å. In the second Np site, Np is bonded in a 8-coordinate geometry to eight equivalent Np and six equivalent B atoms. All Np–B bond lengths are 3.12 Å. B is bonded in a distorted body-centered cubic geometry to fourteen Np atoms.
DOI: 10.17188/1654558
title: Materials Data on Na3As(SO2)4 by Materials Project

description: Na3(SO2)4As crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional and consists of four arsenic molecules and one Na3(SO2)4 framework. In the Na3(SO2)4 framework, there are four inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a square co-planar geometry to four O2- atoms. There are two shorter (2.44 Å) and two longer (2.52 Å) Na–O bond lengths. In the second Na1+ site, Na1+ is bonded in a square co-planar geometry to four O2- atoms. There are two shorter (2.35 Å) and two longer (2.39 Å) Na–O bond lengths. In the third Na1+ site, Na1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Na–O bond distances ranging from 2.26–2.48 Å. In the fourth Na1+ site, Na1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.35–2.95 Å. There are four inequivalent S2+ sites. In the first S2+ site, S2+ is bonded in a water-like geometry to two O2- atoms. There is one shorter (1.51 Å) and one longer (1.67 Å) S–O bond length. In the second S2+ site, S2+ is bonded in a water-like geometry to two O2- atoms. There is one shorter (1.49 Å) and one longer (1.50 Å) S–O bond length. In the third S2+ site, S2+ is bonded in a single-bond geometry to one O2- atom. The S–O bond length is 1.55 Å. In the fourth S2+ site, S2+ is bonded in a water-like geometry to two O2- atoms. There is one shorter (1.50 Å) and one longer (1.51 Å) S–O bond length. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted T-shaped geometry to two Na1+ and one S2+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three Na1+ and one O2- atom. The O–O bond length is 1.46 Å. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two Na1+ and one S2+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Na1+ and one S2+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Na1+ and one S2+ atom. In the sixth O2- site, O2- is bonded in a distorted linear geometry to one Na1+ and one S2+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to two Na1+ and one S2+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to one Na1+, one S2+, and one O2- atom.
DOI: 10.17188/1654559
title: Materials Data on ReTc by Materials Project

description: ReTc crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Re3+ is bonded in a 6-coordinate geometry to six equivalent Tc3- atoms. All Re–Tc bond lengths are 2.75 Å. Tc3- is bonded to six equivalent Re3+ and six equivalent Tc3- atoms to form a mixture of corner, edge, and face-sharing TcRe6Tc6 cuboctahedra. All Tc–Tc bond lengths are 2.77 Å.
DOI: 10.17188/1654560
title: Materials Data on K2RbYbV2O8 by Materials Project

description: RbK2YbV2O8 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 YbO6 octahedra. There are six shorter (3.17 Å) and six longer (3.50 Å) Rb–O bond lengths. K1+ is bonded in a 1-coordinate geometry to ten O2- atoms. There are a spread of K–O bond distances ranging from 2.65–3.37 Å. Yb3+ is bonded to six equivalent O2- atoms to form YbO6 octahedra that share corners with six equivalent VO4 tetrahedra and faces with two equivalent RbO12 cuboctahedra. All Yb–O bond lengths are 2.30 Å. V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with three equivalent YbO6 octahedra and edges with three equivalent RbO12 cuboctahedra. The corner-sharing octahedral tilt angles are 17°. There is one shorter (1.72 Å) and three longer (1.75 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+, three equivalent K1+, one Yb3+, and one V5+ atom.
DOI: 10.17188/1654561
title: Materials Data on Fe2O3 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: 10.17188/1654562
title: Materials Data on Sr20V15O49 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: 10.17188/1654564
title: Materials Data on Li3CrPCO7 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