cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1655703
title: Materials Data on LiTi(PO3)4 by Materials Project

description: LiTi(PO3)4 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six PO4 tetrahedra and edges with two equivalent TiO6 octahedra. There are a spread of Li–O bond distances ranging from 2.03–2.21 Å. Ti3+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six PO4 tetrahedra and edges with two equivalent LiO6 octahedra. There are two shorter (2.03 Å) and four longer (2.09 Å) Ti–O bond lengths. 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, corners with two equivalent LiO6 octahedra, and corners with two equivalent PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 21–61°. There are a spread of P–O bond distances ranging from 1.47–1.63 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one LiO6 octahedra, corners with two equivalent TiO6 octahedra, and corners with two equivalent PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 19–62°. There are a spread of P–O bond distances ranging from 1.50–1.60 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Li1+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Ti3+, and one P5+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ti3+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Ti3+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two P5+ atoms.
DOI: 10.17188/1655704
title: Materials Data on TlBiS2 by Materials Project

description: TlBiS2 is Caswellsilverite-like structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Tl1+ is bonded to six S2- atoms to form TlS6 octahedra that share corners with six equivalent TlS6 octahedra, edges with four equivalent TlS6 octahedra, and edges with eight equivalent BiS6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Tl–S bond lengths are 2.96 Å. Bi3+ is bonded to six S2- atoms to form BiS6 octahedra that share corners with six equivalent BiS6 octahedra, edges with four equivalent BiS6 octahedra, and edges with eight equivalent TlS6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Bi–S bond lengths are 2.96 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to two equivalent Tl1+ and four equivalent Bi3+ atoms to form a mixture of corner and edge-sharing STl2Bi4 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second S2- site, S2- is bonded to four equivalent Tl1+ and two equivalent Bi3+ atoms to form STl4Bi2 octahedra that share corners with six equivalent STl4Bi2 octahedra and edges with twelve STl2Bi4 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1655705
title: Materials Data on GdCO4 by Materials Project

description: GdCO4 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. Gd is bonded in a 10-coordinate geometry to ten O atoms. There are a spread of Gd–O bond distances ranging from 2.25–2.82 Å. C is bonded in a trigonal planar geometry to three O atoms. There are a spread of C–O bond distances ranging from 1.28–1.30 Å. There are four inequivalent O sites. In the first O site, O is bonded in a bent 120 degrees geometry to two equivalent Gd atoms. In the second O site, O is bonded in a distorted single-bond geometry to two equivalent Gd and one C atom. In the third O site, O is bonded in a distorted single-bond geometry to three equivalent Gd and one C atom. In the fourth O site, O is bonded in a distorted single-bond geometry to three equivalent Gd and one C atom.
DOI: 10.17188/1655706
title: Materials Data on ErThRe4 by Materials Project

description: ThErRe4 is Cubic Laves-derived structured and crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Th is bonded in a 12-coordinate geometry to three equivalent Th, one Er, and twelve Re atoms. All Th–Th bond lengths are 3.31 Å. The Th–Er bond length is 3.46 Å. There are a spread of Th–Re bond distances ranging from 3.16–3.30 Å. Er is bonded in a 12-coordinate geometry to one Th and twelve Re atoms. There are nine shorter (3.16 Å) and three longer (3.17 Å) Er–Re bond lengths. There are three inequivalent Re sites. In the first Re site, Re is bonded to six equivalent Er and six equivalent Re atoms to form ReEr6Re6 cuboctahedra that share corners with twelve equivalent ReEr3Th3Re6 cuboctahedra, edges with six equivalent ReEr6Re6 cuboctahedra, and faces with twenty ReTh6Re6 cuboctahedra. All Re–Re bond lengths are 2.72 Å. In the second Re site, Re is bonded to six equivalent Th and six equivalent Re atoms to form ReTh6Re6 cuboctahedra that share corners with twelve equivalent ReEr3Th3Re6 cuboctahedra, edges with six equivalent ReTh6Re6 cuboctahedra, and faces with twenty ReEr6Re6 cuboctahedra. All Re–Re bond lengths are 2.86 Å. In the third Re site, Re is bonded to three equivalent Th, three equivalent Er, and six Re atoms to form ReEr3Th3Re6 cuboctahedra that share corners with eighteen ReEr6Re6 cuboctahedra, edges with six equivalent ReEr3Th3Re6 cuboctahedra, and faces with eighteen ReEr6Re6 cuboctahedra. There are two shorter (2.64 Å) and two longer (2.75 Å) Re–Re bond lengths.
DOI: 10.17188/1655707
title: Materials Data on CoNiTe4 by Materials Project

description: CoNiTe4 is pyrite-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Co4+ is bonded to six Te2- atoms to form CoTe6 octahedra that share corners with four equivalent CoTe6 octahedra and corners with eight equivalent NiTe6 octahedra. The corner-sharing octahedra tilt angles range from 60–63°. There are two shorter (2.57 Å) and four longer (2.60 Å) Co–Te bond lengths. Ni4+ is bonded to six Te2- atoms to form NiTe6 octahedra that share corners with four equivalent NiTe6 octahedra and corners with eight equivalent CoTe6 octahedra. The corner-sharing octahedra tilt angles range from 61–63°. There are a spread of Ni–Te bond distances ranging from 2.63–2.67 Å. There are two inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a distorted trigonal planar geometry to one Co4+ and two equivalent Ni4+ atoms. In the second Te2- site, Te2- is bonded in a distorted trigonal planar geometry to two equivalent Co4+ and one Ni4+ atom.
DOI: 10.17188/1655708
title: Materials Data on TiFeO3 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: 10.17188/1655709
title: Materials Data on GdCrO3 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: 10.17188/1655710
title: Materials Data on Li6MnFe5(BO3)6 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: 10.17188/1655711
title: Materials Data on Ti3MoAs4 by Materials Project

description: Ti3MoAs4 is Caswellsilverite-like structured and crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. there are two inequivalent Ti+3.33+ sites. In the first Ti+3.33+ site, Ti+3.33+ is bonded to six equivalent As3- atoms to form a mixture of edge, face, and corner-sharing TiAs6 octahedra. The corner-sharing octahedral tilt angles are 46°. All Ti–As bond lengths are 2.58 Å. In the second Ti+3.33+ site, Ti+3.33+ is bonded to six As3- atoms to form TiAs6 octahedra that share corners with six equivalent TiAs6 octahedra, corners with six equivalent MoAs6 octahedra, edges with six equivalent TiAs6 octahedra, a faceface with one TiAs6 octahedra, and a faceface with one MoAs6 octahedra. The corner-sharing octahedral tilt angles are 46°. There are three shorter (2.58 Å) and three longer (2.61 Å) Ti–As bond lengths. Mo2+ is bonded to six equivalent As3- atoms to form MoAs6 octahedra that share corners with twelve equivalent TiAs6 octahedra, edges with six equivalent MoAs6 octahedra, and faces with two equivalent TiAs6 octahedra. The corner-sharing octahedral tilt angles are 46°. All Mo–As bond lengths are 2.60 Å. There are two inequivalent As3- sites. In the first As3- site, As3- is bonded in a 6-coordinate geometry to three equivalent Ti+3.33+ and three equivalent Mo2+ atoms. In the second As3- site, As3- is bonded to six Ti+3.33+ atoms to form a mixture of distorted edge and corner-sharing AsTi6 pentagonal pyramids.
DOI: 10.17188/1655712
title: Materials Data on HoBeNF6 by Materials Project

description: BeHoNF6 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Be2+ is bonded in a tetrahedral geometry to four F1- atoms. There are a spread of Be–F bond distances ranging from 1.55–1.57 Å. Ho3+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Ho–F bond distances ranging from 2.12–2.69 Å. N1+ is bonded in an L-shaped geometry to two equivalent F1- atoms. Both N–F bond lengths are 1.56 Å. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted linear geometry to one Be2+ and one Ho3+ atom. In the second F1- site, F1- is bonded in a linear geometry to one Be2+ and one Ho3+ atom. In the third F1- site, F1- is bonded in a 1-coordinate geometry to two equivalent Ho3+ and one N1+ atom. In the fourth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Be2+ and one Ho3+ atom.
DOI: 10.17188/1655713
title: Materials Data on Co(PO3)4 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: 10.17188/1655714
title: Materials Data on UCoCuSi2 by Materials Project

description: UCoCuSi2 crystallizes in the tetragonal I-4m2 space group. The structure is three-dimensional. U4+ is bonded in a distorted body-centered cubic geometry to eight equivalent Si4- atoms. All U–Si bond lengths are 3.02 Å. Co2+ is bonded to four equivalent Si4- atoms to form CoSi4 tetrahedra that share corners with four equivalent CoSi4 tetrahedra and edges with four equivalent CuSi4 tetrahedra. All Co–Si bond lengths are 2.34 Å. Cu2+ is bonded to four equivalent Si4- atoms to form CuSi4 tetrahedra that share corners with four equivalent CuSi4 tetrahedra and edges with four equivalent CoSi4 tetrahedra. All Cu–Si bond lengths are 2.34 Å. Si4- is bonded in a 9-coordinate geometry to four equivalent U4+, two equivalent Co2+, two equivalent Cu2+, and one Si4- atom. The Si–Si bond length is 2.33 Å.
DOI: 10.17188/1655715
title: Materials Data on Zr2BIr6 by Materials Project

description: Zr2Ir6B crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Zr is bonded to twelve equivalent Ir atoms to form ZrIr12 cuboctahedra that share corners with twelve equivalent ZrIr12 cuboctahedra, faces with six equivalent ZrIr12 cuboctahedra, and faces with four equivalent BIr6 octahedra. All Zr–Ir bond lengths are 2.88 Å. Ir is bonded in a 5-coordinate geometry to four equivalent Zr and one B atom. The Ir–B bond length is 2.10 Å. B is bonded to six equivalent Ir atoms to form BIr6 octahedra that share faces with eight equivalent ZrIr12 cuboctahedra.
DOI: 10.17188/1655716
title: Materials Data on TePb2S by Materials Project

description: PbTePbS is Caswellsilverite-like structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. there are two inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded to four equivalent Te2- and two equivalent S2- atoms to form a mixture of corner and edge-sharing PbTe4S2 octahedra. The corner-sharing octahedral tilt angles are 0°. All Pb–Te bond lengths are 3.16 Å. Both Pb–S bond lengths are 3.18 Å. In the second Pb2+ site, Pb2+ is bonded to two equivalent Te2- and four equivalent S2- atoms to form PbTe2S4 octahedra that share corners with six equivalent PbTe2S4 octahedra and edges with twelve PbTe4S2 octahedra. The corner-sharing octahedral tilt angles are 0°. Both Pb–Te bond lengths are 3.18 Å. All Pb–S bond lengths are 3.16 Å. Te2- is bonded to six Pb2+ atoms to form TePb6 octahedra that share corners with six equivalent TePb6 octahedra, edges with four equivalent TePb6 octahedra, and edges with eight equivalent SPb6 octahedra. The corner-sharing octahedral tilt angles are 0°. S2- is bonded to six Pb2+ atoms to form SPb6 octahedra that share corners with six equivalent SPb6 octahedra, edges with four equivalent SPb6 octahedra, and edges with eight equivalent TePb6 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1655717
title: Materials Data on MgNiMoS4 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: 10.17188/1655719
title: Materials Data on Ca3BCBr2N by Materials Project

description: Ca3BCNBr2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to two equivalent C4- and four Br1- atoms to form distorted CaC2Br4 octahedra that share corners with seven CaC2Br3N octahedra, edges with seven CaC2Br4 octahedra, and a faceface with one CaC2Br3N octahedra. The corner-sharing octahedra tilt angles range from 1–80°. Both Ca–C bond lengths are 2.58 Å. There are a spread of Ca–Br bond distances ranging from 2.95–3.12 Å. In the second Ca2+ site, Ca2+ is bonded to one C4-, two equivalent N3-, and three equivalent Br1- atoms to form distorted CaCBr3N2 octahedra that share corners with four CaC2Br4 octahedra and edges with eight CaC2Br3N octahedra. The corner-sharing octahedra tilt angles range from 4–94°. The Ca–C bond length is 2.59 Å. Both Ca–N bond lengths are 2.42 Å. There are one shorter (3.06 Å) and two longer (3.09 Å) Ca–Br bond lengths. In the third Ca2+ site, Ca2+ is bonded to two equivalent C4-, one N3-, and three Br1- atoms to form a mixture of distorted corner, edge, and face-sharing CaC2Br3N octahedra. The corner-sharing octahedra tilt angles range from 1–94°. Both Ca–C bond lengths are 2.61 Å. The Ca–N bond length is 2.41 Å. There are two shorter (2.99 Å) and one longer (3.22 Å) Ca–Br bond lengths. B3+ is bonded in a linear geometry to one C4- and one N3- atom. The B–C bond length is 1.46 Å. The B–N bond length is 1.37 Å. C4- is bonded to five Ca2+ and one B3+ atom to form distorted CCa5B octahedra that share a cornercorner with one NCa3B tetrahedra, corners with nine BrCa5 trigonal bipyramids, edges with two equivalent CCa5B octahedra, edges with two equivalent NCa3B tetrahedra, and edges with four BrCa5 trigonal bipyramids. N3- is bonded to three Ca2+ and one B3+ atom to form distorted NCa3B tetrahedra that share a cornercorner with one CCa5B octahedra, corners with two equivalent NCa3B tetrahedra, corners with seven BrCa5 trigonal bipyramids, edges with two equivalent CCa5B octahedra, and an edgeedge with one BrCa5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 5°. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded to five Ca2+ atoms to form distorted BrCa5 trigonal bipyramids that share corners with six equivalent CCa5B octahedra, corners with two equivalent NCa3B tetrahedra, a cornercorner with one BrCa5 trigonal bipyramid, edges with two equivalent CCa5B octahedra, and edges with six BrCa5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 8–62°. In the second Br1- site, Br1- is bonded to five Ca2+ atoms to form distorted BrCa5 trigonal bipyramids that share corners with three equivalent CCa5B octahedra, corners with five equivalent NCa3B tetrahedra, corners with three BrCa5 trigonal bipyramids, edges with two equivalent CCa5B octahedra, an edgeedge with one NCa3B tetrahedra, and edges with four BrCa5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 18–75°.
DOI: 10.17188/1655720
title: Materials Data on AlCu3(AgO3)4 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: 10.17188/1655721
title: Materials Data on Ce(AlSi)2 by Materials Project

description: Al2CeSi2 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Ce is bonded to six equivalent Si atoms to form distorted CeSi6 octahedra that share corners with twelve equivalent AlSi4 tetrahedra, edges with six equivalent CeSi6 octahedra, and edges with six equivalent AlSi4 tetrahedra. All Ce–Si bond lengths are 3.03 Å. Al is bonded to four equivalent Si atoms to form distorted AlSi4 tetrahedra that share corners with six equivalent CeSi6 octahedra, corners with six equivalent AlSi4 tetrahedra, edges with three equivalent CeSi6 octahedra, and edges with three equivalent AlSi4 tetrahedra. The corner-sharing octahedra tilt angles range from 22–53°. There are three shorter (2.52 Å) and one longer (2.54 Å) Al–Si bond lengths. Si is bonded to three equivalent Ce and four equivalent Al atoms to form a mixture of distorted corner and edge-sharing SiCe3Al4 pentagonal bipyramids.
DOI: 10.17188/1655722
title: Materials Data on Li4Mn5(FeO6)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: 10.17188/1655723
title: Materials Data on IrS2 by Materials Project

description: IrS2 is pyrite-like structured and crystallizes in the cubic Pa-3 space group. The structure is three-dimensional. Ir4+ is bonded to six equivalent S2- atoms to form corner-sharing IrS6 octahedra. The corner-sharing octahedral tilt angles are 62°. All Ir–S bond lengths are 2.37 Å. S2- is bonded in a distorted trigonal planar geometry to three equivalent Ir4+ atoms.
DOI: 10.17188/1655724
title: Materials Data on Er3Co6Sn5 by Materials Project

description: Er3Co6Sn5 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. there are two inequivalent Er sites. In the first Er site, Er is bonded to four equivalent Co and eight equivalent Sn atoms to form distorted ErCo4Sn8 cuboctahedra that share edges with two equivalent SnEr4Co8 cuboctahedra and faces with two equivalent ErCo4Sn8 cuboctahedra. All Er–Co bond lengths are 2.94 Å. All Er–Sn bond lengths are 3.42 Å. In the second Er site, Er is bonded in a 6-coordinate geometry to six Co and eight Sn atoms. There are two shorter (2.93 Å) and four longer (3.20 Å) Er–Co bond lengths. There are a spread of Er–Sn bond distances ranging from 3.12–3.29 Å. There are two inequivalent Co sites. In the first Co site, Co is bonded in a 10-coordinate geometry to two equivalent Er, four equivalent Co, and four Sn atoms. All Co–Co bond lengths are 2.55 Å. There are two shorter (2.59 Å) and two longer (2.86 Å) Co–Sn bond lengths. In the second Co site, Co is bonded in a 10-coordinate geometry to three Er, three Co, and four Sn atoms. The Co–Co bond length is 2.65 Å. There are a spread of Co–Sn bond distances ranging from 2.55–2.73 Å. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded in a 10-coordinate geometry to five Er, four Co, and one Sn atom. The Sn–Sn bond length is 3.03 Å. In the second Sn site, Sn is bonded to four equivalent Er and eight Co atoms to form SnEr4Co8 cuboctahedra that share edges with two equivalent ErCo4Sn8 cuboctahedra and faces with two equivalent SnEr4Co8 cuboctahedra.
DOI: 10.17188/1655725
title: Materials Data on MnZn2Pt by Materials Project

description: MnPtZn2 crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two MnPtZn2 ribbons oriented in the (1, 0, 0) direction. Mn is bonded in a linear geometry to two equivalent Zn atoms. Both Mn–Zn bond lengths are 2.62 Å. Pt is bonded in a linear geometry to two equivalent Zn atoms. Both Pt–Zn bond lengths are 2.40 Å. Zn is bonded in a linear geometry to one Mn and one Pt atom.
DOI: 10.17188/1655726
title: Materials Data on Rb3Na by Materials Project

description: Rb3Na crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Rb is bonded in a 10-coordinate geometry to eight equivalent Rb and two equivalent Na atoms. There are a spread of Rb–Rb bond distances ranging from 4.56–4.91 Å. Both Rb–Na bond lengths are 4.60 Å. Na is bonded in a 6-coordinate geometry to six equivalent Rb atoms.
DOI: 10.17188/1655728
title: Materials Data on HgCN2O3 by Materials Project

description: HgCN(NO3) crystallizes in the trigonal P3m1 space group. The structure is three-dimensional. Hg2+ is bonded to one C4+, one N, and six equivalent O2- atoms to form distorted corner-sharing HgCNO6 hexagonal bipyramids. The Hg–C bond length is 2.07 Å. The Hg–N bond length is 2.12 Å. All Hg–O bond lengths are 2.75 Å. C4+ is bonded in a linear geometry to one Hg2+ and one N atom. The C–N bond length is 1.16 Å. There are two inequivalent N sites. In the first N site, N is bonded in a linear geometry to one Hg2+ and one C4+ atom. In the second N site, N is bonded in a trigonal planar geometry to three equivalent O2- atoms. All N–O bond lengths are 1.27 Å. O2- is bonded in a distorted single-bond geometry to two equivalent Hg2+ and one N atom.
DOI: 10.17188/1655729
title: Materials Data on LuMgAg2 by Materials Project

description: MgLuAg2 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Mg is bonded in a body-centered cubic geometry to eight equivalent Ag atoms. All Mg–Ag bond lengths are 3.00 Å. Lu is bonded in a body-centered cubic geometry to eight equivalent Ag atoms. All Lu–Ag bond lengths are 3.00 Å. Ag is bonded in a body-centered cubic geometry to four equivalent Mg and four equivalent Lu atoms.
DOI: 10.17188/1655730
title: Materials Data on VCu3(PO4)4 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