cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1729958
title: Materials Data on La3AlO6 by Materials Project

description: La3AlO6 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. there are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded to seven O2- atoms to form distorted LaO7 pentagonal bipyramids that share a cornercorner with one LaO7 hexagonal pyramid, corners with four equivalent LaO7 pentagonal bipyramids, corners with three equivalent AlO4 tetrahedra, edges with three equivalent LaO7 hexagonal pyramids, edges with two equivalent LaO7 pentagonal bipyramids, an edgeedge with one AlO4 tetrahedra, and a faceface with one LaO7 pentagonal bipyramid. There are a spread of La–O bond distances ranging from 2.33–2.77 Å. In the second La3+ site, La3+ is bonded to seven O2- atoms to form distorted LaO7 hexagonal pyramids that share corners with two equivalent LaO7 pentagonal bipyramids, a cornercorner with one AlO4 tetrahedra, edges with two equivalent LaO7 hexagonal pyramids, edges with six equivalent LaO7 pentagonal bipyramids, and an edgeedge with one AlO4 tetrahedra. There are a spread of La–O bond distances ranging from 2.41–2.62 Å. Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share a cornercorner with one LaO7 hexagonal pyramid, corners with six equivalent LaO7 pentagonal bipyramids, an edgeedge with one LaO7 hexagonal pyramid, and edges with two equivalent LaO7 pentagonal bipyramids. There is two shorter (1.79 Å) and two longer (1.81 Å) Al–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to four La3+ atoms to form a mixture of edge and corner-sharing OLa4 tetrahedra. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three La3+ and one Al3+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to four equivalent La3+ and one Al3+ atom. In the fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three La3+ and one Al3+ atom.
DOI: 10.17188/1729959
title: Materials Data on Hf2Co7 by Materials Project

description: Co7Hf2 is Frank-Kasper $\mu$ Phase-like structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Hf sites. In the first Hf site, Hf is bonded in a 6-coordinate geometry to fourteen Co atoms. There are a spread of Hf–Co bond distances ranging from 2.72–2.87 Å. In the second Hf site, Hf is bonded in a 6-coordinate geometry to fourteen Co atoms. There are a spread of Hf–Co bond distances ranging from 2.73–2.87 Å. There are four inequivalent Co sites. In the first Co site, Co is bonded to four Hf and eight Co atoms to form a mixture of corner, edge, and face-sharing CoHf4Co8 cuboctahedra. There are a spread of Co–Co bond distances ranging from 2.32–2.49 Å. In the second Co site, Co is bonded in a 12-coordinate geometry to four equivalent Hf and eight Co atoms. There are a spread of Co–Co bond distances ranging from 2.35–2.76 Å. In the third Co site, Co is bonded in a 12-coordinate geometry to four equivalent Hf and eight Co atoms. There are a spread of Co–Co bond distances ranging from 2.38–2.78 Å. In the fourth Co site, Co is bonded to four Hf and eight Co atoms to form a mixture of corner, edge, and face-sharing CoHf4Co8 cuboctahedra.
DOI: 10.17188/1729961
title: Materials Data on TiV3Cu2(PO4)6 by Materials Project

description: TiV3Cu2(PO4)6 crystallizes in the trigonal R3 space group. The structure is three-dimensional. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six PO4 tetrahedra. There is three shorter (1.91 Å) and three longer (2.01 Å) Ti–O bond length. There are three inequivalent V4+ sites. In the first V4+ site, V4+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six PO4 tetrahedra. There is three shorter (1.92 Å) and three longer (2.00 Å) V–O bond length. In the second V4+ site, V4+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six PO4 tetrahedra. There is three shorter (1.92 Å) and three longer (2.00 Å) V–O bond length. In the third V4+ site, V4+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six PO4 tetrahedra. There is three shorter (1.93 Å) and three longer (1.99 Å) V–O bond length. There are two inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.30 Å) and three longer (2.32 Å) Cu–O bond lengths. In the second Cu1+ site, Cu1+ is bonded in a 6-coordinate geometry to six O2- atoms. All Cu–O bond lengths are 2.30 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 TiO6 octahedra and corners with three VO6 octahedra. The corner-sharing octahedra tilt angles range from 23–42°. There are a spread of P–O bond distances ranging from 1.53–1.55 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one TiO6 octahedra and corners with three VO6 octahedra. The corner-sharing octahedra tilt angles range from 25–42°. There are a spread of P–O bond distances ranging from 1.53–1.56 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one V4+ and one P5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one V4+, one Cu1+, and one P5+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one V4+, one Cu1+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one V4+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Ti4+, one Cu1+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one V4+, one Cu1+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one V4+ and one P5+ atom.
DOI: 10.17188/1729963
title: Materials Data on Sr3MnFeO7 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: 10.17188/1729964
title: Materials Data on DyYC4 by Materials Project

description: DyYC4 crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. Dy3+ is bonded in a distorted q4 geometry to ten C+1.50- atoms. There are two shorter (2.46 Å) and eight longer (2.68 Å) Dy–C bond lengths. Y3+ is bonded in a distorted q4 geometry to ten C+1.50- atoms. There are two shorter (2.46 Å) and eight longer (2.68 Å) Y–C bond lengths. There are two inequivalent C+1.50- sites. In the first C+1.50- site, C+1.50- is bonded in a 6-coordinate geometry to two equivalent Dy3+, three equivalent Y3+, and one C+1.50- atom. The C–C bond length is 1.30 Å. In the second C+1.50- site, C+1.50- is bonded in a 6-coordinate geometry to three equivalent Dy3+, two equivalent Y3+, and one C+1.50- atom. The C–C bond length is 1.30 Å.
DOI: 10.17188/1729965
title: Materials Data on K4V2O7 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: 10.17188/1729966
title: Materials Data on Y2Co17C by Materials Project

description: Y2Co17C crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Y is bonded in a distorted single-bond geometry to fourteen Co and one C atom. There are a spread of Y–Co bond distances ranging from 2.95–3.28 Å. The Y–C bond length is 2.49 Å. There are seven inequivalent Co sites. In the first Co site, Co is bonded in a 2-coordinate geometry to one Y and thirteen Co atoms. There are a spread of Co–Co bond distances ranging from 2.34–2.67 Å. In the second Co site, Co is bonded in a single-bond geometry to seven Co and one C atom. There are a spread of Co–Co bond distances ranging from 2.42–2.53 Å. The Co–C bond length is 1.84 Å. In the third Co site, Co is bonded to three equivalent Y and nine Co atoms to form distorted CoY3Co9 cuboctahedra that share corners with seventeen CoY3Co9 cuboctahedra, corners with two equivalent CY2Co4 octahedra, edges with seven CoY3Co9 cuboctahedra, faces with fourteen CoY3Co9 cuboctahedra, and a faceface with one CY2Co4 octahedra. The corner-sharing octahedra tilt angles range from 66–70°. There are a spread of Co–Co bond distances ranging from 2.40–2.57 Å. In the fourth Co site, Co is bonded in a single-bond geometry to eight Co and one C atom. There are two shorter (2.38 Å) and two longer (2.39 Å) Co–Co bond lengths. The Co–C bond length is 1.84 Å. In the fifth Co site, Co is bonded to two equivalent Y and ten Co atoms to form distorted CoY2Co10 cuboctahedra that share corners with sixteen CoY3Co9 cuboctahedra, corners with two equivalent CY2Co4 octahedra, edges with four CoY3Co9 cuboctahedra, an edgeedge with one CY2Co4 octahedra, and faces with fifteen CoY3Co9 cuboctahedra. The corner-sharing octahedra tilt angles range from 25–29°. There are a spread of Co–Co bond distances ranging from 2.37–2.40 Å. In the sixth Co site, Co is bonded to two equivalent Y and ten Co atoms to form CoY2Co10 cuboctahedra that share corners with twelve CoY3Co9 cuboctahedra, corners with two equivalent CY2Co4 octahedra, edges with eight CoY2Co10 cuboctahedra, and faces with twelve CoY3Co9 cuboctahedra. The corner-sharing octahedral tilt angles are 46°. In the seventh Co site, Co is bonded to two equivalent Y and ten Co atoms to form distorted CoY2Co10 cuboctahedra that share corners with eighteen CoY3Co9 cuboctahedra, edges with six CoY2Co10 cuboctahedra, faces with fourteen CoY3Co9 cuboctahedra, and faces with two equivalent CY2Co4 octahedra. C is bonded to two equivalent Y and four Co atoms to form CY2Co4 octahedra that share corners with eighteen CoY2Co10 cuboctahedra, edges with four equivalent CoY2Co10 cuboctahedra, and faces with eight CoY2Co10 cuboctahedra.
DOI: 10.17188/1729967
title: Materials Data on Sr5Zr2N6 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: 10.17188/1729968
title: Materials Data on Co2PH2CO7 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: 10.17188/1729969
title: Materials Data on TiZn2O4 by Materials Project

description: Zn2TiO4 crystallizes in the tetragonal P4_322 space group. The structure is three-dimensional. Ti4+ is bonded in a distorted tetrahedral geometry to four O2- atoms. There is two shorter (1.84 Å) and two longer (1.85 Å) Ti–O bond length. There are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There is two shorter (1.86 Å) and two longer (2.04 Å) Zn–O bond length. In the second Zn2+ site, Zn2+ is bonded in a 4-coordinate geometry to four O2- atoms. There are two shorter (1.99 Å) and two longer (2.27 Å) Zn–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ti4+ and two Zn2+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Ti4+ and two Zn2+ atoms.
DOI: 10.17188/1729970
title: Materials Data on CaBO3 by Materials Project

description: CaBO3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ca is bonded to six O atoms to form distorted edge-sharing CaO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.33–2.44 Å. B is bonded in a trigonal planar geometry to three O atoms. There are a spread of B–O bond distances ranging from 1.36–1.38 Å. There are three inequivalent O sites. In the first O site, O is bonded to three equivalent Ca and one B atom to form a mixture of distorted edge and corner-sharing OCa3B tetrahedra. In the second O site, O is bonded in a 3-coordinate geometry to two equivalent Ca and one B atom. In the third O site, O is bonded in a bent 150 degrees geometry to one Ca and one B atom.
DOI: 10.17188/1729971
title: Materials Data on Cu3O4 by Materials Project

description: Cu3O4 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are three inequivalent Cu+2.67+ sites. In the first Cu+2.67+ site, Cu+2.67+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.89 Å) and two longer (1.90 Å) Cu–O bond length. In the second Cu+2.67+ site, Cu+2.67+ is bonded to six O2- atoms to form edge-sharing CuO6 octahedra. There are a spread of Cu–O bond distances ranging from 2.00–2.02 Å. In the third Cu+2.67+ site, Cu+2.67+ is bonded in a square co-planar geometry to four O2- atoms. All Cu–O bond lengths are 1.90 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to four Cu+2.67+ atoms to form a mixture of distorted edge and corner-sharing OCu4 trigonal pyramids. In the second O2- site, O2- is bonded in a trigonal non-coplanar geometry to three Cu+2.67+ atoms.
DOI: 10.17188/1729972
title: Materials Data on Mn5NiN4 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: 10.17188/1729973
title: Materials Data on Al2H18SO15 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: 10.17188/1729974
title: Materials Data on NiH12SO9 by Materials Project

description: (NiHSO3)2(H2)5(H2O)4(H2O2)2(O2)2 crystallizes in the triclinic P1 space group. The structure is one-dimensional and consists of three hydrogen molecules; one hydrogen peroxide molecule; two water molecules; two water molecules; and one NiHSO3 ribbon oriented in the (1, 0, 0) direction. In the NiHSO3 ribbon, Ni2+ is bonded in a linear geometry to two O2- atoms. Both Ni–O bond lengths are 1.87 Å. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. S4+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There is two shorter (1.53 Å) and one longer (1.63 Å) S–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one Ni2+ and one S4+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Ni2+ and one S4+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one H1+ and one S4+ atom.
DOI: 10.17188/1729975
title: Materials Data on Pr3CBr3 by Materials Project

description: Pr3CBr3 is Ilmenite-like structured and crystallizes in the cubic I4_132 space group. The structure is three-dimensional. Pr is bonded to two equivalent C and four equivalent Br atoms to form a mixture of distorted edge and corner-sharing PrC2Br4 octahedra. The corner-sharing octahedra tilt angles range from 7–12°. Both Pr–C bond lengths are 2.66 Å. There are two shorter (3.03 Å) and two longer (3.15 Å) Pr–Br bond lengths. C is bonded to six equivalent Pr atoms to form edge-sharing CPr6 octahedra. Br is bonded in a rectangular see-saw-like geometry to four equivalent Pr atoms.
DOI: 10.17188/1729976
title: Materials Data on Mg2Si3 by Materials Project

description: Mg2Si3 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded in a 8-coordinate geometry to eight Si+1.33- atoms. There are a spread of Mg–Si bond distances ranging from 2.72–3.13 Å. In the second Mg2+ site, Mg2+ is bonded in a 9-coordinate geometry to nine Si+1.33- atoms. There are a spread of Mg–Si bond distances ranging from 2.79–3.12 Å. There are three inequivalent Si+1.33- sites. In the first Si+1.33- site, Si+1.33- is bonded in a 9-coordinate geometry to five Mg2+ and four Si+1.33- atoms. There are a spread of Si–Si bond distances ranging from 2.37–2.62 Å. In the second Si+1.33- site, Si+1.33- is bonded in a 9-coordinate geometry to five Mg2+ and four Si+1.33- atoms. The Si–Si bond length is 2.42 Å. In the third Si+1.33- site, Si+1.33- is bonded in a 9-coordinate geometry to seven Mg2+ and two Si+1.33- atoms. The Si–Si bond length is 2.41 Å.
DOI: 10.17188/1729977
title: Materials Data on Pr2Se3O16 by Materials Project

description: Pr2Se3O16 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Pr sites. In the first Pr site, Pr is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Pr–O bond distances ranging from 2.42–2.67 Å. In the second Pr site, Pr is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Pr–O bond distances ranging from 2.36–2.77 Å. There are three inequivalent Se sites. In the first Se site, Se is bonded in a tetrahedral geometry to four O atoms. There are a spread of Se–O bond distances ranging from 1.65–1.71 Å. In the second Se site, Se is bonded in a tetrahedral geometry to four O atoms. There are a spread of Se–O bond distances ranging from 1.62–1.73 Å. In the third Se site, Se is bonded in a tetrahedral geometry to four O atoms. There are a spread of Se–O bond distances ranging from 1.66–1.74 Å. There are sixteen inequivalent O sites. In the first O site, O is bonded in a distorted bent 120 degrees geometry to one Pr and one Se atom. In the second O site, O is bonded in a distorted bent 150 degrees geometry to one Pr and one Se atom. In the third O site, O is bonded in a bent 150 degrees geometry to one Pr and one Se atom. In the fourth O site, O is bonded in a bent 150 degrees geometry to one Pr and one Se atom. In the fifth O site, O is bonded in a 3-coordinate geometry to two equivalent Pr and one Se atom. In the sixth O site, O is bonded in a 3-coordinate geometry to two equivalent Pr and one Se atom. In the seventh O site, O is bonded in a single-bond geometry to one Se atom. In the eighth O site, O is bonded in a bent 150 degrees geometry to one Pr and one Se atom. In the ninth O site, O is bonded in a water-like geometry to one Pr and one Se atom. In the tenth O site, O is bonded in a distorted bent 150 degrees geometry to one Pr and one Se atom. In the eleventh O site, O is bonded in a distorted water-like geometry to one Pr and one Se atom. In the twelfth O site, O is bonded in a bent 150 degrees geometry to one Pr and one Se atom. In the thirteenth O site, O is bonded in a single-bond geometry to one Pr atom. In the fourteenth O site, O is bonded in a single-bond geometry to one Pr atom. In the fifteenth O site, O is bonded in a distorted single-bond geometry to one Pr and one O atom. The O–O bond length is 1.96 Å. In the sixteenth O site, O is bonded in a 1-coordinate geometry to one Pr and one O atom.
DOI: 10.17188/1729978
title: Materials Data on S by Materials Project

description: S is gamma nitrogen-like structured and crystallizes in the tetragonal P4_2/m space group. The structure is zero-dimensional and consists of two hydrogen disulfide molecules. S is bonded in a single-bond geometry to one S atom. The S–S bond length is 1.89 Å.
DOI: 10.17188/1729979
title: Materials Data on V(CrSi3)2 by Materials Project

description: V(CrSi3)2 is Titanium Disilicide-derived structured and crystallizes in the orthorhombic C222 space group. The structure is three-dimensional. V2+ is bonded in a distorted q6 geometry to ten Si+1.33- atoms. There are a spread of V–Si bond distances ranging from 2.49–2.59 Å. Cr3+ is bonded in a distorted q6 geometry to ten Si+1.33- atoms. There are a spread of Cr–Si bond distances ranging from 2.46–2.60 Å. There are two inequivalent Si+1.33- sites. In the first Si+1.33- site, Si+1.33- is bonded in a 10-coordinate geometry to three equivalent V2+, two equivalent Cr3+, and five Si+1.33- atoms. There are a spread of Si–Si bond distances ranging from 2.47–2.60 Å. In the second Si+1.33- site, Si+1.33- is bonded in a 10-coordinate geometry to one V2+, four equivalent Cr3+, and five Si+1.33- atoms. There are a spread of Si–Si bond distances ranging from 2.46–2.61 Å.
DOI: 10.17188/1729980
title: Materials Data on CO2 by Materials Project

description: CO2 crystallizes in the tetragonal I-42d space group. The structure is three-dimensional. C4+ is bonded to four equivalent O2- atoms to form corner-sharing CO4 tetrahedra. All C–O bond lengths are 1.40 Å. O2- is bonded in a bent 120 degrees geometry to two equivalent C4+ atoms.
DOI: 10.17188/1729981
title: Materials Data on Li4Fe5SnO12 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: 10.17188/1729982
title: Materials Data on Nd3Al11 by Materials Project

description: Al11Nd3 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. there are two inequivalent Nd sites. In the first Nd site, Nd is bonded to sixteen Al atoms to form distorted NdAl16 cuboctahedra that share corners with four equivalent AlNd4Al8 cuboctahedra, faces with two equivalent NdAl16 cuboctahedra, and faces with six AlNd4Al8 cuboctahedra. There are a spread of Nd–Al bond distances ranging from 3.29–3.59 Å. In the second Nd site, Nd is bonded in a 12-coordinate geometry to fourteen Al atoms. There are a spread of Nd–Al bond distances ranging from 3.20–3.62 Å. There are four inequivalent Al sites. In the first Al site, Al is bonded to four equivalent Nd and eight Al atoms to form distorted AlNd4Al8 cuboctahedra that share corners with four equivalent NdAl16 cuboctahedra, faces with two equivalent NdAl16 cuboctahedra, and faces with six AlNd4Al8 cuboctahedra. There are four shorter (2.89 Å) and four longer (3.08 Å) Al–Al bond lengths. In the second Al site, Al is bonded to four Nd and eight Al atoms to form distorted AlNd4Al8 cuboctahedra that share corners with four equivalent AlNd4Al8 cuboctahedra, an edgeedge with one AlNd4Al8 cuboctahedra, faces with two equivalent NdAl16 cuboctahedra, and faces with five AlNd4Al8 cuboctahedra. There are two shorter (2.65 Å) and four longer (2.82 Å) Al–Al bond lengths. In the third Al site, Al is bonded in a 9-coordinate geometry to four Nd and five Al atoms. There are a spread of Al–Al bond distances ranging from 2.63–2.73 Å. In the fourth Al site, Al is bonded in a 10-coordinate geometry to four Nd and six Al atoms.
DOI: 10.17188/1729983
title: Materials Data on Li5V3P8O29 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