cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1742874
title: Materials Data on HoMgTl by Materials Project

description: MgHoTl crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Mg is bonded to four Tl atoms to form a mixture of distorted edge and corner-sharing MgTl4 tetrahedra. There are two shorter (2.90 Å) and two longer (2.98 Å) Mg–Tl bond lengths. Ho is bonded in a 5-coordinate geometry to five Tl atoms. There are one shorter (3.22 Å) and four longer (3.24 Å) Ho–Tl bond lengths. There are two inequivalent Tl sites. In the first Tl site, Tl is bonded in a 9-coordinate geometry to six equivalent Mg and three equivalent Ho atoms. In the second Tl site, Tl is bonded in a 9-coordinate geometry to three equivalent Mg and six equivalent Ho atoms.
DOI: 10.17188/1742875
title: Materials Data on NiC4NCl3 by Materials Project

description: NiCl3CC3N crystallizes in the monoclinic P2_1 space group. The structure is one-dimensional and consists of two 1-azatricyclo[1.1.0.0^{2,4}]butane molecules; two medicinal charcoal molecules; and one NiCl3 ribbon oriented in the (0, 1, 0) direction. In the NiCl3 ribbon, Ni2+ is bonded to six Cl1- atoms to form face-sharing NiCl6 octahedra. All Ni–Cl bond lengths are 2.30 Å. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted L-shaped geometry to two equivalent Ni2+ atoms. In the second Cl1- site, Cl1- is bonded in a distorted L-shaped geometry to two equivalent Ni2+ atoms. In the third Cl1- site, Cl1- is bonded in a distorted L-shaped geometry to two equivalent Ni2+ atoms.
DOI: 10.17188/1742876
title: Materials Data on Li4Ti3(FeO4)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: 10.17188/1742877
title: Materials Data on Sr4BrN2Cl by Materials Project

description: Sr4N2BrCl is Caswellsilverite-derived structured and crystallizes in the monoclinic P2/m space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded to three N3-, one Br1-, and two equivalent Cl1- atoms to form a mixture of distorted edge and corner-sharing SrBrN3Cl2 octahedra. The corner-sharing octahedral tilt angles are 0°. There are one shorter (2.63 Å) and two longer (2.65 Å) Sr–N bond lengths. The Sr–Br bond length is 3.23 Å. Both Sr–Cl bond lengths are 3.21 Å. In the second Sr2+ site, Sr2+ is bonded to three N3-, two equivalent Br1-, and one Cl1- atom to form distorted SrBr2N3Cl octahedra that share corners with six equivalent SrBr2N3Cl octahedra and edges with twelve SrBrN3Cl2 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.63 Å) and one longer (2.65 Å) Sr–N bond lengths. Both Sr–Br bond lengths are 3.23 Å. The Sr–Cl bond length is 3.22 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded to six Sr2+ atoms to form edge-sharing NSr6 octahedra. In the second N3- site, N3- is bonded to six Sr2+ atoms to form edge-sharing NSr6 octahedra. Br1- is bonded in a 6-coordinate geometry to six Sr2+ atoms. Cl1- is bonded in a 6-coordinate geometry to six Sr2+ atoms.
DOI: 10.17188/1742878
title: Materials Data on GdU3 by Materials Project

description: U3Gd is beta Cu3Ti-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent U sites. In the first U site, U is bonded to eight U and four equivalent Gd atoms to form UGd4U8 cuboctahedra that share corners with twelve equivalent UGd4U8 cuboctahedra, edges with eight equivalent GdU12 cuboctahedra, edges with sixteen UGd4U8 cuboctahedra, faces with four equivalent GdU12 cuboctahedra, and faces with fourteen UGd4U8 cuboctahedra. There are four shorter (3.09 Å) and four longer (3.25 Å) U–U bond lengths. All U–Gd bond lengths are 3.25 Å. In the second U site, U is bonded to eight equivalent U and four equivalent Gd atoms to form distorted UGd4U8 cuboctahedra that share corners with four equivalent UGd4U8 cuboctahedra, corners with eight equivalent GdU12 cuboctahedra, edges with twenty-four UGd4U8 cuboctahedra, faces with six equivalent GdU12 cuboctahedra, and faces with twelve UGd4U8 cuboctahedra. All U–Gd bond lengths are 3.09 Å. Gd is bonded to twelve U atoms to form GdU12 cuboctahedra that share corners with four equivalent GdU12 cuboctahedra, corners with eight equivalent UGd4U8 cuboctahedra, edges with eight equivalent GdU12 cuboctahedra, edges with sixteen equivalent UGd4U8 cuboctahedra, faces with four equivalent GdU12 cuboctahedra, and faces with fourteen UGd4U8 cuboctahedra.
DOI: 10.17188/1742879
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 6-coordinate geometry to three Mg and six Si atoms. There are a spread of Mg–Mg bond distances ranging from 2.97–3.09 Å. There are a spread of Mg–Si bond distances ranging from 2.77–3.04 Å. In the second Mg site, Mg is bonded in a 12-coordinate geometry to five Mg and seven Si atoms. There are a spread of Mg–Mg bond distances ranging from 2.93–3.07 Å. There are a spread of Mg–Si bond distances ranging from 2.80–3.18 Å. In the third Mg site, Mg is bonded in a 12-coordinate geometry to six Mg and six Si atoms. There are a spread of Mg–Mg bond distances ranging from 2.94–3.07 Å. There are a spread of Mg–Si bond distances ranging from 2.86–3.08 Å. In the fourth Mg site, Mg is bonded in a 5-coordinate geometry to four Mg and five Si atoms. The Mg–Mg bond length is 3.02 Å. There are a spread of Mg–Si bond distances ranging from 2.80–2.94 Å. In the fifth Mg site, Mg is bonded in a 5-coordinate geometry to four Mg and five Si atoms. There are one shorter (3.00 Å) and one longer (3.03 Å) Mg–Mg bond lengths. There are a spread of Mg–Si bond distances ranging from 2.71–3.09 Å. In the sixth Mg site, Mg is bonded to eight Mg and four Si atoms to form distorted edge-sharing MgMg8Si4 cuboctahedra. There are one shorter (2.98 Å) and one longer (3.02 Å) Mg–Mg bond lengths. There are a spread of Mg–Si bond distances ranging from 2.94–3.11 Å. In the seventh Mg site, Mg is bonded in a 6-coordinate geometry to two Mg and six Si atoms. There are a spread of Mg–Si bond distances ranging from 2.77–2.98 Å. In the eighth Mg site, Mg is bonded in a 6-coordinate geometry to two Mg and six Si atoms. There are a spread of Mg–Si bond distances ranging from 2.70–2.95 Å. There are six inequivalent Si sites. In the first Si site, Si is bonded in a 9-coordinate geometry to seven Mg and two Si atoms. There are one shorter (2.49 Å) and one longer (2.65 Å) Si–Si bond lengths. In the second Si site, Si is bonded in a 9-coordinate geometry to eight Mg and one Si atom. In the third Si site, Si is bonded in a 8-coordinate geometry to five Mg and three Si atoms. There are one shorter (2.60 Å) and one longer (2.82 Å) Si–Si bond lengths. In the fourth Si site, Si is bonded in a 10-coordinate geometry to nine Mg and one Si atom. In the fifth Si site, Si is bonded in a 10-coordinate geometry to nine Mg and one Si atom. In the sixth Si site, Si is bonded in a 4-coordinate geometry to seven Mg atoms.
DOI: 10.17188/1742881
title: Materials Data on Cu3N by Materials Project

description: Cu3N crystallizes in the orthorhombic Immm space group. The structure is two-dimensional and consists of two Cu3N sheets oriented in the (0, 0, 1) direction. there are two inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded in an L-shaped geometry to two equivalent N3- atoms. Both Cu–N bond lengths are 2.05 Å. In the second Cu1+ site, Cu1+ is bonded in a linear geometry to two equivalent N3- atoms. Both Cu–N bond lengths are 1.89 Å. N3- is bonded to six Cu1+ atoms to form a mixture of edge and corner-sharing NCu6 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1742882
title: Materials Data on Mn7CoSb4 by Materials Project

description: Mn7CoSb4 crystallizes in the tetragonal P-4m2 space group. The structure is three-dimensional. there are four inequivalent Mn sites. In the first Mn site, Mn is bonded to four equivalent Mn and five Sb atoms to form distorted MnMn4Sb5 square pyramids that share corners with two equivalent MnMn4Co4Sb4 cuboctahedra, corners with two equivalent CoMn8Sb4 cuboctahedra, corners with four equivalent MnMn4Sb5 square pyramids, edges with eight equivalent MnMn8Sb4 cuboctahedra, edges with four equivalent MnMn4Sb5 square pyramids, faces with four equivalent MnMn8Sb4 cuboctahedra, and faces with four equivalent MnMn4Sb5 square pyramids. All Mn–Mn bond lengths are 2.70 Å. There are one shorter (2.73 Å) and four longer (2.79 Å) Mn–Sb bond lengths. In the second Mn site, Mn is bonded in a 9-coordinate geometry to two equivalent Mn, two equivalent Co, and five Sb atoms. Both Mn–Mn bond lengths are 2.64 Å. Both Mn–Co bond lengths are 2.64 Å. There are four shorter (2.80 Å) and one longer (2.82 Å) Mn–Sb bond lengths. In the third Mn site, Mn is bonded to eight Mn and four equivalent Sb atoms to form distorted MnMn8Sb4 cuboctahedra that share corners with four equivalent MnMn8Sb4 cuboctahedra, edges with eight equivalent MnMn4Sb5 square pyramids, faces with eight equivalent MnMn8Sb4 cuboctahedra, and faces with four equivalent MnMn4Sb5 square pyramids. All Mn–Mn bond lengths are 2.79 Å. All Mn–Sb bond lengths are 2.71 Å. In the fourth Mn site, Mn is bonded to four equivalent Mn, four equivalent Co, and four equivalent Sb atoms to form MnMn4Co4Sb4 cuboctahedra that share corners with four equivalent MnMn4Co4Sb4 cuboctahedra, corners with four equivalent MnMn4Sb5 square pyramids, faces with four equivalent MnMn4Co4Sb4 cuboctahedra, and faces with four equivalent CoMn8Sb4 cuboctahedra. All Mn–Co bond lengths are 2.79 Å. All Mn–Sb bond lengths are 2.71 Å. Co is bonded to eight Mn and four equivalent Sb atoms to form CoMn8Sb4 cuboctahedra that share corners with four equivalent CoMn8Sb4 cuboctahedra, corners with four equivalent MnMn4Sb5 square pyramids, faces with four equivalent MnMn4Co4Sb4 cuboctahedra, and faces with four equivalent CoMn8Sb4 cuboctahedra. All Co–Sb bond lengths are 2.71 Å. There are two inequivalent Sb sites. In the first Sb site, Sb is bonded in a 9-coordinate geometry to seven Mn and two equivalent Co atoms. In the second Sb site, Sb is bonded in a distorted q6 geometry to nine Mn atoms.
DOI: 10.17188/1742883
title: Materials Data on Pd(CN)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: 10.17188/1742885
title: Materials Data on H2CBrCl by Materials Project

description: CH2BrCl crystallizes in the orthorhombic P2_12_12 space group. The structure is zero-dimensional and consists of two dibromomethane molecules and two dichloromethane molecules.
DOI: 10.17188/1742886
title: Materials Data on Li2MnV(P2O7)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: 10.17188/1742887
title: Materials Data on LiMnP2O7 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: 10.17188/1742888
title: Materials Data on Li3V2(PO4)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: 10.17188/1742889
title: Materials Data on RbInTe3O8 by Materials Project

description: RbInTe3O8 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Rb1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Rb–O bond distances ranging from 2.87–3.52 Å. There are two inequivalent In3+ sites. In the first In3+ site, In3+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of In–O bond distances ranging from 2.19–2.22 Å. In the second In3+ site, In3+ is bonded in an octahedral geometry to six O2- atoms. There are four shorter (2.19 Å) and two longer (2.22 Å) In–O bond lengths. There are three inequivalent Te4+ sites. In the first Te4+ site, Te4+ is bonded in a 4-coordinate geometry to five O2- atoms. There are a spread of Te–O bond distances ranging from 1.90–2.91 Å. In the second Te4+ site, Te4+ is bonded in a 3-coordinate geometry to three O2- atoms. There is two shorter (1.90 Å) and one longer (1.95 Å) Te–O bond length. In the third Te4+ site, Te4+ is bonded in a 3-coordinate geometry to three O2- atoms. There is two shorter (1.90 Å) and one longer (1.92 Å) Te–O bond length. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one In3+ and one Te4+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Rb1+ and two Te4+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Rb1+ and two equivalent Te4+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Rb1+, one In3+, and one Te4+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Rb1+, one In3+, and one Te4+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Rb1+, one In3+, and one Te4+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Rb1+, one In3+, and two Te4+ atoms. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Rb1+, one In3+, and one Te4+ atom.
DOI: 10.17188/1742890
title: Materials Data on Ni5B2SbO10 by Materials Project

description: Ni5B2SbO10 crystallizes in the monoclinic P2/m space group. The structure is three-dimensional. there are four inequivalent Ni+2.20+ sites. In the first Ni+2.20+ site, Ni+2.20+ is bonded to six O2- atoms to form NiO6 octahedra that share a cornercorner with one NiO6 octahedra, corners with two equivalent SbO6 octahedra, and edges with six NiO6 octahedra. The corner-sharing octahedra tilt angles range from 59–61°. There are a spread of Ni–O bond distances ranging from 1.95–2.19 Å. In the second Ni+2.20+ site, Ni+2.20+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing NiO6 octahedra. The corner-sharing octahedral tilt angles are 17°. There are four shorter (2.11 Å) and two longer (2.20 Å) Ni–O bond lengths. In the third Ni+2.20+ site, Ni+2.20+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with two equivalent NiO6 octahedra, edges with two equivalent NiO6 octahedra, and edges with four equivalent SbO6 octahedra. The corner-sharing octahedral tilt angles are 59°. There are two shorter (2.05 Å) and four longer (2.13 Å) Ni–O bond lengths. In the fourth Ni+2.20+ site, Ni+2.20+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing NiO6 octahedra. The corner-sharing octahedral tilt angles are 17°. There are four shorter (2.11 Å) and two longer (2.17 Å) Ni–O bond lengths. B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.36–1.47 Å. Sb3+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with four equivalent NiO6 octahedra, edges with two equivalent SbO6 octahedra, and edges with four equivalent NiO6 octahedra. The corner-sharing octahedral tilt angles are 61°. There are four shorter (2.12 Å) and two longer (2.19 Å) Sb–O bond lengths. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to five Ni+2.20+ atoms to form ONi5 square pyramids that share corners with four equivalent ONi5 square pyramids, a cornercorner with one ONi2Sb2 tetrahedra, and edges with four equivalent ONi5 square pyramids. In the second O2- site, O2- is bonded to two Ni+2.20+ and two equivalent Sb3+ atoms to form distorted ONi2Sb2 tetrahedra that share a cornercorner with one ONi5 square pyramid, corners with five equivalent ONi2Sb2 tetrahedra, and an edgeedge with one ONi2Sb2 tetrahedra. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Ni+2.20+, one B3+, and one Sb3+ atom. In the fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Ni+2.20+ and one B3+ atom. In the fifth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Ni+2.20+ and one B3+ atom.
DOI: 10.17188/1742891
title: Materials Data on LiVPO4 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: 10.17188/1742892
title: Materials Data on Pr4CdNi by Materials Project

description: Pr4NiCd crystallizes in the cubic F-43m space group. The structure is three-dimensional. there are three inequivalent Pr sites. In the first Pr site, Pr is bonded in a 3-coordinate geometry to three equivalent Ni and three equivalent Cd atoms. All Pr–Ni bond lengths are 2.91 Å. All Pr–Cd bond lengths are 3.59 Å. In the second Pr site, Pr is bonded in a distorted bent 150 degrees geometry to two equivalent Ni and two equivalent Cd atoms. Both Pr–Ni bond lengths are 2.90 Å. Both Pr–Cd bond lengths are 3.60 Å. In the third Pr site, Pr is bonded in a 4-coordinate geometry to two equivalent Ni and two equivalent Cd atoms. Both Pr–Ni bond lengths are 3.61 Å. Both Pr–Cd bond lengths are 3.39 Å. Ni is bonded in a 6-coordinate geometry to nine Pr atoms. Cd is bonded to nine Pr and three equivalent Cd atoms to form a mixture of distorted face and corner-sharing CdPr9Cd3 cuboctahedra. All Cd–Cd bond lengths are 3.20 Å.
DOI: 10.17188/1742893
title: Materials Data on ThCrSe3 by Materials Project

description: ThCrSe3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Th4+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Th–Se bond distances ranging from 2.92–3.25 Å. Cr2+ is bonded to six Se2- atoms to form corner-sharing CrSe6 octahedra. The corner-sharing octahedra tilt angles range from 41–45°. There are a spread of Cr–Se bond distances ranging from 2.54–2.82 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to two equivalent Th4+ and two equivalent Cr2+ atoms to form distorted corner-sharing SeTh2Cr2 trigonal pyramids. In the second Se2- site, Se2- is bonded in a 5-coordinate geometry to three equivalent Th4+ and two equivalent Cr2+ atoms.
DOI: 10.17188/1742894
title: Materials Data on NaNdCoWO6 by Materials Project

description: NaNdWCoO6 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. Na1+ is bonded in a 3-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.37–2.89 Å. Nd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.37–2.68 Å. W6+ is bonded to six O2- atoms to form WO6 octahedra that share corners with six equivalent CoO6 octahedra. The corner-sharing octahedra tilt angles range from 22–33°. There are a spread of W–O bond distances ranging from 1.87–2.09 Å. Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six equivalent WO6 octahedra. The corner-sharing octahedra tilt angles range from 22–33°. There are a spread of Co–O bond distances ranging from 2.08–2.17 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Na1+, one Nd3+, one W6+, and one Co2+ atom. In the second O2- site, O2- is bonded to two equivalent Nd3+, one W6+, and one Co2+ atom to form distorted corner-sharing ONd2CoW tetrahedra. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Na1+, one W6+, and one Co2+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Nd3+, one W6+, and one Co2+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Nd3+, one W6+, and one Co2+ atom. In the sixth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Na1+, one Nd3+, one W6+, and one Co2+ atom.
DOI: 10.17188/1742895
title: Materials Data on Lu3Pt by Materials Project

description: Lu3Pt is Cementite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Lu sites. In the first Lu site, Lu is bonded in a 2-coordinate geometry to three equivalent Pt atoms. There are a spread of Lu–Pt bond distances ranging from 2.81–3.29 Å. In the second Lu site, Lu is bonded in a distorted bent 120 degrees geometry to two equivalent Pt atoms. There are one shorter (2.74 Å) and one longer (2.81 Å) Lu–Pt bond lengths. Pt is bonded in a 6-coordinate geometry to eight Lu atoms.
DOI: 10.17188/1742896
title: Materials Data on LiAl by Materials Project

description: LiAl crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. there are three inequivalent Li sites. In the first Li site, Li is bonded to four equivalent Al atoms to form distorted edge-sharing LiAl4 tetrahedra. There are two shorter (2.85 Å) and two longer (2.88 Å) Li–Al bond lengths. In the second Li site, Li is bonded in a 6-coordinate geometry to four Al atoms. There are two shorter (2.79 Å) and two longer (2.81 Å) Li–Al bond lengths. In the third Li site, Li is bonded in a 6-coordinate geometry to six Al atoms. There are a spread of Li–Al bond distances ranging from 2.77–2.98 Å. There are two inequivalent Al sites. In the first Al site, Al is bonded in a 9-coordinate geometry to four Li and five Al atoms. There are a spread of Al–Al bond distances ranging from 2.55–2.70 Å. In the second Al site, Al is bonded in a 5-coordinate geometry to five Li and two equivalent Al atoms.
DOI: 10.17188/1742897
title: Materials Data on La2MnVO6 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