cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1718467
title: Materials Data on Li2CuS2 by Materials Project

description: Li2CuS2 crystallizes in the orthorhombic Pmm2 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four S2- atoms to form LiS4 tetrahedra that share corners with four CuS4 tetrahedra, corners with eight LiS4 tetrahedra, edges with two equivalent LiS4 tetrahedra, and edges with two CuS4 tetrahedra. There are one shorter (2.46 Å) and three longer (2.47 Å) Li–S bond lengths. In the second Li1+ site, Li1+ is bonded to four S2- atoms to form LiS4 tetrahedra that share corners with four CuS4 tetrahedra, corners with eight LiS4 tetrahedra, edges with two equivalent LiS4 tetrahedra, and edges with two CuS4 tetrahedra. There are two shorter (2.46 Å) and two longer (2.47 Å) Li–S bond lengths. There are four inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with eight equivalent LiS4 tetrahedra, edges with two equivalent CuS4 tetrahedra, and edges with four equivalent LiS4 tetrahedra. All Cu–S bond lengths are 2.31 Å. In the second Cu2+ site, Cu2+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with eight equivalent LiS4 tetrahedra, edges with two equivalent CuS4 tetrahedra, and edges with four equivalent LiS4 tetrahedra. All Cu–S bond lengths are 2.31 Å. In the third Cu2+ site, Cu2+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with eight equivalent LiS4 tetrahedra, edges with two equivalent CuS4 tetrahedra, and edges with four equivalent LiS4 tetrahedra. All Cu–S bond lengths are 2.31 Å. In the fourth Cu2+ site, Cu2+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with eight equivalent LiS4 tetrahedra, edges with two equivalent CuS4 tetrahedra, and edges with four equivalent LiS4 tetrahedra. All Cu–S bond lengths are 2.31 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 6-coordinate geometry to four Li1+ and two Cu2+ atoms. In the second S2- site, S2- is bonded in a 6-coordinate geometry to four Li1+ and two Cu2+ atoms. In the third S2- site, S2- is bonded in a 6-coordinate geometry to four Li1+ and two Cu2+ atoms. In the fourth S2- site, S2- is bonded in a 6-coordinate geometry to four Li1+ and two Cu2+ atoms.
DOI: 10.17188/1718468
title: Materials Data on Zr2Mo(PO6)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: 10.17188/1718469
title: Materials Data on ZnCuH3ClO3 by Materials Project

description: CuZnH3O3Cl crystallizes in the monoclinic P2_1/m space group. The structure is two-dimensional and consists of one CuZnH3O3Cl sheet oriented in the (0, 0, 1) direction. Cu2+ is bonded in a distorted square co-planar geometry to four O2- and two equivalent Cl1- atoms. There is two shorter (1.97 Å) and two longer (1.99 Å) Cu–O bond length. Both Cu–Cl bond lengths are 2.90 Å. Zn2+ is bonded to five O2- and one Cl1- atom to form distorted edge-sharing ZnClO5 octahedra. There are four shorter (2.12 Å) and one longer (2.20 Å) Zn–O bond lengths. The Zn–Cl bond length is 2.50 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Cu2+, one Zn2+, and one H1+ atom. In the second O2- site, O2- is bonded to one Cu2+, two equivalent Zn2+, and one H1+ atom to form a mixture of distorted edge and corner-sharing OZn2CuH tetrahedra. Cl1- is bonded in a 1-coordinate geometry to two equivalent Cu2+ and one Zn2+ atom.
DOI: 10.17188/1718470
title: Materials Data on K2AlB5O14 by Materials Project

description: K2AlB5O14 crystallizes in the orthorhombic C222_1 space group. The structure is three-dimensional. K is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of K–O bond distances ranging from 2.77–3.13 Å. Al is bonded in a tetrahedral geometry to four O atoms. There is two shorter (1.76 Å) and two longer (1.78 Å) Al–O bond length. There are three inequivalent B sites. In the first B site, B is bonded in a trigonal planar geometry to three O atoms. There are a spread of B–O bond distances ranging from 1.36–1.40 Å. In the second B site, B is bonded in a tetrahedral geometry to four O atoms. All B–O bond lengths are 1.48 Å. In the third B site, B is bonded in a trigonal planar geometry to three O atoms. There are a spread of B–O bond distances ranging from 1.36–1.41 Å. There are eight inequivalent O sites. In the first O site, O is bonded in a distorted tetrahedral geometry to two equivalent K and two equivalent O atoms. Both O–O bond lengths are 1.29 Å. In the second O site, O is bonded in a 2-coordinate geometry to one K, one Al, and one B atom. In the third O site, O is bonded in a water-like geometry to two equivalent K atoms. In the fourth O site, O is bonded in a distorted bent 120 degrees geometry to one K, one Al, and one B atom. In the fifth O site, O is bonded in a distorted bent 120 degrees geometry to one K and two B atoms. In the sixth O site, O is bonded in a bent 120 degrees geometry to one K and two B atoms. In the seventh O site, O is bonded in a bent 120 degrees geometry to one K and two B atoms. In the eighth O site, O is bonded in a single-bond geometry to one O atom.
DOI: 10.17188/1718471
title: Materials Data on Mn3Ga by Materials Project

description: Mn3Ga crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are five inequivalent Mn sites. In the first Mn site, Mn is bonded to nine Mn and three equivalent Ga atoms to form MnMn9Ga3 cuboctahedra that share corners with twelve equivalent MnMn9Ga3 cuboctahedra, edges with six equivalent GaMn6Ga6 cuboctahedra, edges with eighteen MnMn9Ga3 cuboctahedra, faces with six equivalent GaMn6Ga6 cuboctahedra, and faces with twelve MnMn9Ga3 cuboctahedra. There are three shorter (2.48 Å) and six longer (2.61 Å) Mn–Mn bond lengths. All Mn–Ga bond lengths are 2.62 Å. In the second Mn site, Mn is bonded to twelve Mn atoms to form MnMn12 cuboctahedra that share corners with six equivalent MnMn12 cuboctahedra, corners with six equivalent GaMn6Ga6 cuboctahedra, edges with six equivalent GaMn6Ga6 cuboctahedra, edges with eighteen MnMn9Ga3 cuboctahedra, and faces with eighteen MnMn9Ga3 cuboctahedra. All Mn–Mn bond lengths are 2.61 Å. In the third Mn site, Mn is bonded to nine Mn and three equivalent Ga atoms to form MnMn9Ga3 cuboctahedra that share corners with seventeen MnMn9Ga3 cuboctahedra, edges with six equivalent GaMn6Ga6 cuboctahedra, edges with sixteen MnMn9Ga3 cuboctahedra, faces with six equivalent GaMn6Ga6 cuboctahedra, and faces with fifteen MnMn9Ga3 cuboctahedra. There are three shorter (2.48 Å) and six longer (2.61 Å) Mn–Mn bond lengths. All Mn–Ga bond lengths are 2.62 Å. In the fourth Mn site, Mn is bonded to sixteen Mn atoms to form MnMn16 cuboctahedra that share corners with six equivalent GaMn6Ga6 cuboctahedra, corners with sixteen MnMn9Ga3 cuboctahedra, edges with six equivalent GaMn6Ga6 cuboctahedra, edges with eighteen MnMn9Ga3 cuboctahedra, and faces with thirty-four MnMn9Ga3 cuboctahedra. There are a spread of Mn–Mn bond distances ranging from 2.48–5.21 Å. In the fifth Mn site, Mn is bonded to nine Mn and three equivalent Ga atoms to form MnMn9Ga3 cuboctahedra that share corners with seventeen MnMn9Ga3 cuboctahedra, edges with six equivalent GaMn6Ga6 cuboctahedra, edges with sixteen MnMn9Ga3 cuboctahedra, faces with six equivalent GaMn6Ga6 cuboctahedra, and faces with fifteen MnMn9Ga3 cuboctahedra. All Mn–Mn bond lengths are 2.61 Å. All Mn–Ga bond lengths are 2.62 Å. Ga is bonded to six equivalent Mn and six equivalent Ga atoms to form GaMn6Ga6 cuboctahedra that share corners with six equivalent MnMn12 cuboctahedra, corners with six equivalent GaMn6Ga6 cuboctahedra, edges with six equivalent GaMn6Ga6 cuboctahedra, edges with eighteen MnMn9Ga3 cuboctahedra, faces with six equivalent GaMn6Ga6 cuboctahedra, and faces with twelve equivalent MnMn9Ga3 cuboctahedra. All Ga–Ga bond lengths are 2.61 Å.
DOI: 10.17188/1718473
title: Materials Data on MoPd2 by Materials Project

description: MoPd2 is alpha La-derived structured and crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. Mo is bonded to two equivalent Mo and ten equivalent Pd atoms to form MoMo2Pd10 cuboctahedra that share corners with two equivalent MoMo2Pd10 cuboctahedra, corners with ten equivalent PdMo5Pd7 cuboctahedra, edges with twelve equivalent MoMo2Pd10 cuboctahedra, edges with twelve equivalent PdMo5Pd7 cuboctahedra, faces with four equivalent MoMo2Pd10 cuboctahedra, and faces with fourteen equivalent PdMo5Pd7 cuboctahedra. Both Mo–Mo bond lengths are 2.78 Å. All Mo–Pd bond lengths are 2.78 Å. Pd is bonded to five equivalent Mo and seven equivalent Pd atoms to form PdMo5Pd7 cuboctahedra that share corners with five equivalent MoMo2Pd10 cuboctahedra, corners with seven equivalent PdMo5Pd7 cuboctahedra, edges with six equivalent MoMo2Pd10 cuboctahedra, edges with eighteen equivalent PdMo5Pd7 cuboctahedra, faces with seven equivalent MoMo2Pd10 cuboctahedra, and faces with eleven equivalent PdMo5Pd7 cuboctahedra. There are a spread of Pd–Pd bond distances ranging from 2.75–2.80 Å.
DOI: 10.17188/1718474
title: Materials Data on PrFeSb3 by Materials Project

description: PrFeSb3 crystallizes in the orthorhombic Pbcm space group. The structure is three-dimensional. there are two inequivalent Pr3+ sites. In the first Pr3+ site, Pr3+ is bonded in a 9-coordinate geometry to nine Sb2- atoms. There are a spread of Pr–Sb bond distances ranging from 3.23–3.44 Å. In the second Pr3+ site, Pr3+ is bonded in a 9-coordinate geometry to nine Sb2- atoms. There are a spread of Pr–Sb bond distances ranging from 3.24–3.38 Å. There are two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six Sb2- atoms to form a mixture of distorted edge and corner-sharing FeSb6 octahedra. The corner-sharing octahedral tilt angles are 42°. There are a spread of Fe–Sb bond distances ranging from 2.57–2.67 Å. In the second Fe3+ site, Fe3+ is bonded to six Sb2- atoms to form a mixture of face, edge, and corner-sharing FeSb6 octahedra. The corner-sharing octahedra tilt angles range from 42–45°. There are a spread of Fe–Sb bond distances ranging from 2.59–2.73 Å. There are six inequivalent Sb2- sites. In the first Sb2- site, Sb2- is bonded in a 6-coordinate geometry to one Pr3+, four equivalent Fe3+, and one Sb2- atom. The Sb–Sb bond length is 3.10 Å. In the second Sb2- site, Sb2- is bonded in a 8-coordinate geometry to four equivalent Pr3+ and four Sb2- atoms. There are two shorter (3.05 Å) and two longer (3.15 Å) Sb–Sb bond lengths. In the third Sb2- site, Sb2- is bonded in a 5-coordinate geometry to one Pr3+ and four Fe3+ atoms. In the fourth Sb2- site, Sb2- is bonded in a 6-coordinate geometry to four Pr3+ and two Fe3+ atoms. In the fifth Sb2- site, Sb2- is bonded in a 8-coordinate geometry to four Pr3+ and four Sb2- atoms. There are one shorter (3.09 Å) and two longer (3.15 Å) Sb–Sb bond lengths. In the sixth Sb2- site, Sb2- is bonded in a 7-coordinate geometry to four Pr3+, two equivalent Fe3+, and one Sb2- atom.
DOI: 10.17188/1718475
title: Materials Data on LiVF3 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: 10.17188/1718476
title: Materials Data on LiMn2(CoO4)2 by Materials Project

description: LiMn2(CoO4)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six equivalent MnO6 octahedra, edges with two equivalent MnO6 octahedra, and edges with four CoO6 octahedra. The corner-sharing octahedra tilt angles range from 9–11°. There are a spread of Li–O bond distances ranging from 2.13–2.18 Å. There are two inequivalent Mn+4.50+ sites. In the first Mn+4.50+ site, Mn+4.50+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six equivalent LiO6 octahedra, edges with two equivalent MnO6 octahedra, and edges with four CoO6 octahedra. The corner-sharing octahedra tilt angles range from 9–11°. There is four shorter (1.95 Å) and two longer (1.96 Å) Mn–O bond length. In the second Mn+4.50+ site, Mn+4.50+ is bonded to six O2- atoms to form MnO6 octahedra that share edges with two equivalent LiO6 octahedra, edges with two equivalent MnO6 octahedra, and edges with four CoO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.92–1.95 Å. There are two inequivalent Co3+ sites. In the first Co3+ site, Co3+ is bonded to six O2- atoms to form CoO6 octahedra that share edges with two equivalent LiO6 octahedra, edges with two equivalent CoO6 octahedra, and edges with four MnO6 octahedra. There are a spread of Co–O bond distances ranging from 1.92–2.02 Å. In the second Co3+ site, Co3+ is bonded to six O2- atoms to form CoO6 octahedra that share edges with two equivalent LiO6 octahedra, edges with two equivalent CoO6 octahedra, and edges with four MnO6 octahedra. There are a spread of Co–O bond distances ranging from 1.87–1.92 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Mn+4.50+ and two Co3+ atoms. In the second O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, two Mn+4.50+, and one Co3+ atom. In the third O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Mn+4.50+, and two Co3+ atoms. In the fourth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, two Mn+4.50+, and one Co3+ atom.
DOI: 10.17188/1718477
title: Materials Data on V3FeSb2(PO4)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: 10.17188/1718478
title: Materials Data on BaMoO2 by Materials Project

description: BaMoO2 crystallizes in the tetragonal I4_1/a space group. The structure is three-dimensional. Ba2+ is bonded to six equivalent O2- atoms to form edge-sharing BaO6 octahedra. There are four shorter (2.69 Å) and two longer (2.80 Å) Ba–O bond lengths. Mo2+ is bonded in a square co-planar geometry to four equivalent O2- atoms. There are two shorter (2.25 Å) and two longer (2.26 Å) Mo–O bond lengths. O2- is bonded to three equivalent Ba2+ and two equivalent Mo2+ atoms to form a mixture of distorted edge and corner-sharing OBa3Mo2 square pyramids.
DOI: 10.17188/1718480
title: Materials Data on Ca2Gd2MnNiO8 by Materials Project

description: Ca2Gd2MnNiO8 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic Cm 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 2.19–2.73 Å. In the second 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 2.29–2.69 Å. There are two inequivalent Gd3+ sites. In the first Gd3+ site, Gd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Gd–O bond distances ranging from 2.28–2.69 Å. In the second Gd3+ site, Gd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Gd–O bond distances ranging from 2.19–2.70 Å. Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with four equivalent NiO6 octahedra. The corner-sharing octahedral tilt angles are 15°. There are a spread of Mn–O bond distances ranging from 1.89–2.07 Å. Ni4+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with four equivalent MnO6 octahedra. The corner-sharing octahedral tilt angles are 15°. There are a spread of Ni–O bond distances ranging from 2.00–2.16 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to two Ca2+, two Gd3+, one Mn2+, and one Ni4+ atom. In the second O2- site, O2- is bonded in a 6-coordinate geometry to two Ca2+, two Gd3+, one Mn2+, and one Ni4+ atom. In the third O2- site, O2- is bonded in a 5-coordinate geometry to two Ca2+, two equivalent Gd3+, and one Ni4+ atom. In the fourth O2- site, O2- is bonded to two equivalent Ca2+, two Gd3+, and one Mn2+ atom to form distorted corner-sharing OCa2Gd2Mn square pyramids. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to two Ca2+, two equivalent Gd3+, and one Mn2+ atom. In the sixth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Ca2+, two Gd3+, and one Ni4+ atom.
DOI: 10.17188/1718481
title: Materials Data on Tc(NF3)2 by Materials Project

description: TcF6N2 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of one 13842-93-8 molecule and two ammonia molecules.
DOI: 10.17188/1718482
title: Materials Data on V12Cu2O29 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: 10.17188/1718483
title: Materials Data on Cu13Si2(SbO14)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: 10.17188/1718484
title: Materials Data on Na2YMoPO8 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: 10.17188/1718485
title: Materials Data on SmCu(WO4)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: 10.17188/1718486
title: Materials Data on Sc5Sb3 by Materials Project

description: Sc5Sb3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are four inequivalent Sc sites. In the first Sc site, Sc is bonded to five Sb atoms to form distorted ScSb5 square pyramids that share corners with five equivalent ScSb6 octahedra, corners with four equivalent ScSb5 trigonal bipyramids, an edgeedge with one ScSb6 octahedra, edges with two equivalent ScSb5 square pyramids, an edgeedge with one ScSb5 trigonal bipyramid, a faceface with one ScSb6 octahedra, and a faceface with one ScSb5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 38–46°. There are a spread of Sc–Sb bond distances ranging from 2.95–3.00 Å. In the second Sc site, Sc is bonded to five Sb atoms to form distorted ScSb5 trigonal bipyramids that share corners with six equivalent ScSb6 octahedra, corners with four equivalent ScSb5 square pyramids, edges with two equivalent ScSb6 octahedra, an edgeedge with one ScSb5 square pyramid, edges with two equivalent ScSb5 trigonal bipyramids, and a faceface with one ScSb5 square pyramid. The corner-sharing octahedra tilt angles range from 31–42°. There are a spread of Sc–Sb bond distances ranging from 2.89–3.11 Å. In the third Sc site, Sc is bonded to six Sb atoms to form distorted ScSb6 octahedra that share corners with five equivalent ScSb5 square pyramids, corners with six equivalent ScSb5 trigonal bipyramids, an edgeedge with one ScSb5 square pyramid, edges with two equivalent ScSb5 trigonal bipyramids, faces with two equivalent ScSb6 octahedra, and a faceface with one ScSb5 square pyramid. There are a spread of Sc–Sb bond distances ranging from 2.91–3.18 Å. In the fourth Sc site, Sc is bonded in a 5-coordinate geometry to five Sb atoms. There are a spread of Sc–Sb bond distances ranging from 2.87–3.24 Å. There are two inequivalent Sb sites. In the first Sb site, Sb is bonded in a 8-coordinate geometry to eight Sc atoms. In the second Sb site, Sb is bonded in a 9-coordinate geometry to nine Sc atoms.
DOI: 10.17188/1718487
title: Materials Data on K2RbTmV2O8 by Materials Project

description: RbK2TmV2O8 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 TmO6 octahedra. There are six shorter (3.14 Å) and six longer (3.46 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 2.62–3.35 Å. Tm3+ is bonded to six equivalent O2- atoms to form TmO6 octahedra that share corners with six equivalent VO4 tetrahedra and faces with two equivalent RbO12 cuboctahedra. All Tm–O bond lengths are 2.23 Å. V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with three equivalent TmO6 octahedra and edges with three equivalent RbO12 cuboctahedra. The corner-sharing octahedral tilt angles are 17°. There is one shorter (1.69 Å) and three longer (1.77 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 Tm3+, and one V5+ atom.
DOI: 10.17188/1718488
title: Materials Data on V2O5 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: 10.17188/1718489
title: Materials Data on RePt(N2Cl3)2 by Materials Project

description: PtN4ReCl6 is Halite, Rock Salt structured and crystallizes in the orthorhombic Cmce space group. The structure is zero-dimensional and consists of four hexachlororhenium molecules and four tetraaminoplatinum molecules.
DOI: 10.17188/1718490
title: Materials Data on Li3Mn2Fe(BO3)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