cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1273023
title: Materials Data on HfB12 by Materials Project

description: HfB12 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Hf is bonded in a 1-coordinate geometry to twenty-four equivalent B atoms. All Hf–B bond lengths are 2.74 Å. B is bonded in a 7-coordinate geometry to two equivalent Hf and five equivalent B atoms. There is one shorter (1.68 Å) and four longer (1.77 Å) B–B bond length.
DOI: 10.17188/1273024
title: Materials Data on LuNiC2 by Materials Project

description: LuNiC2 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Lu3+ is bonded in a 8-coordinate geometry to eight equivalent C+2.50- atoms. There are four shorter (2.58 Å) and four longer (2.62 Å) Lu–C bond lengths. Ni2+ is bonded in a 4-coordinate geometry to four equivalent C+2.50- atoms. There is two shorter (1.92 Å) and two longer (1.98 Å) Ni–C bond length. C+2.50- is bonded in a 7-coordinate geometry to four equivalent Lu3+, two equivalent Ni2+, and one C+2.50- atom. The C–C bond length is 1.38 Å.
DOI: 10.17188/1273025
title: Materials Data on LuTlS2 by Materials Project

description: LuTlS2 is Caswellsilverite structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Lu3+ is bonded to six equivalent S2- atoms to form edge-sharing LuS6 octahedra. All Lu–S bond lengths are 2.71 Å. Tl1+ is bonded in a 6-coordinate geometry to six equivalent S2- atoms. All Tl–S bond lengths are 3.25 Å. S2- is bonded to three equivalent Lu3+ and three equivalent Tl1+ atoms to form a mixture of distorted corner and edge-sharing SLu3Tl3 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1273026
title: Materials Data on PrBi by Materials Project

description: PrBi is Tetraauricupride structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Pr is bonded in a distorted body-centered cubic geometry to eight equivalent Bi atoms. All Pr–Bi bond lengths are 3.49 Å. Bi is bonded in a distorted body-centered cubic geometry to eight equivalent Pr atoms.
DOI: 10.17188/1273027
title: Materials Data on LuFeC2 by Materials Project

description: LuFeC2 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Lu3+ is bonded in a 8-coordinate geometry to eight equivalent C3- atoms. There are four shorter (2.55 Å) and four longer (2.63 Å) Lu–C bond lengths. Fe3+ is bonded in a 4-coordinate geometry to four equivalent C3- atoms. There is two shorter (1.91 Å) and two longer (1.98 Å) Fe–C bond length. C3- is bonded in a 7-coordinate geometry to four equivalent Lu3+, two equivalent Fe3+, and one C3- atom. The C–C bond length is 1.41 Å.
DOI: 10.17188/1273028
title: Materials Data on LuTlSe2 by Materials Project

description: LuTlSe2 is Caswellsilverite structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Lu3+ is bonded to six equivalent Se2- atoms to form LuSe6 octahedra that share corners with six equivalent TlSe6 octahedra, edges with six equivalent LuSe6 octahedra, and edges with six equivalent TlSe6 octahedra. The corner-sharing octahedral tilt angles are 11°. All Lu–Se bond lengths are 2.84 Å. Tl1+ is bonded to six equivalent Se2- atoms to form distorted TlSe6 octahedra that share corners with six equivalent LuSe6 octahedra, edges with six equivalent LuSe6 octahedra, and edges with six equivalent TlSe6 octahedra. The corner-sharing octahedral tilt angles are 11°. All Tl–Se bond lengths are 3.33 Å. Se2- is bonded to three equivalent Lu3+ and three equivalent Tl1+ atoms to form a mixture of distorted edge and corner-sharing SeLu3Tl3 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1273029
title: Materials Data on LuSi by Materials Project

description: LuSi crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Lu is bonded in a 5-coordinate geometry to seven equivalent Si atoms. There are a spread of Lu–Si bond distances ranging from 2.88–3.07 Å. Si is bonded in a 9-coordinate geometry to seven equivalent Lu and two equivalent Si atoms. Both Si–Si bond lengths are 2.48 Å.
DOI: 10.17188/1273030
title: Materials Data on LuGa by Materials Project

description: LuGa crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Lu is bonded in a 7-coordinate geometry to seven equivalent Ga atoms. There are a spread of Lu–Ga bond distances ranging from 2.98–3.13 Å. Ga is bonded in a 9-coordinate geometry to seven equivalent Lu and two equivalent Ga atoms. Both Ga–Ga bond lengths are 2.61 Å.
DOI: 10.17188/1273031
title: Materials Data on LuCoC2 by Materials Project

description: LuCoC2 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Lu3+ is bonded in a 8-coordinate geometry to eight equivalent C+2.50- atoms. There are four shorter (2.58 Å) and four longer (2.59 Å) Lu–C bond lengths. Co2+ is bonded in a 4-coordinate geometry to four equivalent C+2.50- atoms. There is two shorter (1.91 Å) and two longer (1.97 Å) Co–C bond length. C+2.50- is bonded in a 7-coordinate geometry to four equivalent Lu3+, two equivalent Co2+, and one C+2.50- atom. The C–C bond length is 1.38 Å.
DOI: 10.17188/1273032
title: Materials Data on LiZrSe2 by Materials Project

description: LiZrSe2 is Caswellsilverite-like structured and crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Li1+ is bonded to six equivalent Se2- atoms to form LiSe6 octahedra that share corners with twelve equivalent ZrSe6 octahedra, edges with six equivalent LiSe6 octahedra, and faces with two equivalent ZrSe6 octahedra. The corner-sharing octahedral tilt angles are 47°. All Li–Se bond lengths are 2.72 Å. Zr3+ is bonded to six equivalent Se2- atoms to form ZrSe6 octahedra that share corners with twelve equivalent LiSe6 octahedra, edges with six equivalent ZrSe6 octahedra, and faces with two equivalent LiSe6 octahedra. The corner-sharing octahedral tilt angles are 47°. All Zr–Se bond lengths are 2.75 Å. Se2- is bonded to three equivalent Li1+ and three equivalent Zr3+ atoms to form a mixture of distorted edge and corner-sharing SeLi3Zr3 pentagonal pyramids.
DOI: 10.17188/1273033
title: Materials Data on LuCuS2 by Materials Project

description: LuCuS2 crystallizes in the trigonal P3m1 space group. The structure is three-dimensional. Lu3+ is bonded to six S2- atoms to form LuS6 octahedra that share corners with six equivalent CuS4 tetrahedra, edges with six equivalent LuS6 octahedra, and edges with three equivalent CuS4 tetrahedra. There are three shorter (2.63 Å) and three longer (2.75 Å) Lu–S bond lengths. Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with six equivalent LuS6 octahedra, corners with six equivalent CuS4 tetrahedra, and edges with three equivalent LuS6 octahedra. The corner-sharing octahedra tilt angles range from 16–58°. There are one shorter (2.29 Å) and three longer (2.36 Å) Cu–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to three equivalent Lu3+ and one Cu1+ atom to form distorted SLu3Cu trigonal pyramids that share corners with six equivalent SLu3Cu3 octahedra, corners with six equivalent SLu3Cu trigonal pyramids, and edges with three equivalent SLu3Cu3 octahedra. The corner-sharing octahedra tilt angles range from 4–70°. In the second S2- site, S2- is bonded to three equivalent Lu3+ and three equivalent Cu1+ atoms to form distorted SLu3Cu3 octahedra that share corners with six equivalent SLu3Cu trigonal pyramids, edges with six equivalent SLu3Cu3 octahedra, and edges with three equivalent SLu3Cu trigonal pyramids.
DOI: 10.17188/1273034
title: Materials Data on LiSnS2 by Materials Project

description: Sn(Li)S2 is Caswellsilverite structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Li1+ is bonded to six equivalent S2- atoms to form LiS6 octahedra that share corners with six equivalent SnS6 octahedra, edges with six equivalent LiS6 octahedra, and edges with six equivalent SnS6 octahedra. The corner-sharing octahedral tilt angles are 2°. All Li–S bond lengths are 2.67 Å. Sn3+ is bonded to six equivalent S2- atoms to form SnS6 octahedra that share corners with six equivalent LiS6 octahedra, edges with six equivalent LiS6 octahedra, and edges with six equivalent SnS6 octahedra. The corner-sharing octahedral tilt angles are 2°. All Sn–S bond lengths are 2.74 Å. S2- is bonded to three equivalent Li1+ and three equivalent Sn3+ atoms to form a mixture of edge and corner-sharing SLi3Sn3 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1273035
title: Materials Data on LiTiS2 by Materials Project

description: LiTiS2 is Caswellsilverite structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Li1+ is bonded to six equivalent S2- atoms to form LiS6 octahedra that share corners with six equivalent TiS6 octahedra, edges with six equivalent LiS6 octahedra, and edges with six equivalent TiS6 octahedra. The corner-sharing octahedral tilt angles are 3°. All Li–S bond lengths are 2.58 Å. Ti3+ is bonded to six equivalent S2- atoms to form TiS6 octahedra that share corners with six equivalent LiS6 octahedra, edges with six equivalent LiS6 octahedra, and edges with six equivalent TiS6 octahedra. The corner-sharing octahedral tilt angles are 3°. All Ti–S bond lengths are 2.48 Å. S2- is bonded to three equivalent Li1+ and three equivalent Ti3+ atoms to form a mixture of edge and corner-sharing SLi3Ti3 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1273036
title: Materials Data on MoP by Materials Project

description: MoP is Halite, Rock Salt structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Mo3+ is bonded to six equivalent P3- atoms to form a mixture of edge and corner-sharing MoP6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Mo–P bond lengths are 2.48 Å. P3- is bonded to six equivalent Mo3+ atoms to form a mixture of edge and corner-sharing PMo6 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1273037
title: Materials Data on LiScS2 by Materials Project

description: LiScS2 is Caswellsilverite structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Li1+ is bonded to six equivalent S2- atoms to form LiS6 octahedra that share corners with six equivalent ScS6 octahedra, edges with six equivalent LiS6 octahedra, and edges with six equivalent ScS6 octahedra. The corner-sharing octahedral tilt angles are 2°. All Li–S bond lengths are 2.65 Å. Sc3+ is bonded to six equivalent S2- atoms to form ScS6 octahedra that share corners with six equivalent LiS6 octahedra, edges with six equivalent LiS6 octahedra, and edges with six equivalent ScS6 octahedra. The corner-sharing octahedral tilt angles are 2°. All Sc–S bond lengths are 2.58 Å. S2- is bonded to three equivalent Li1+ and three equivalent Sc3+ atoms to form a mixture of corner and edge-sharing SLi3Sc3 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1273038
title: Materials Data on LiRh3 by Materials Project

description: LiRh3 crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. Li is bonded in a 12-coordinate geometry to ten Rh atoms. There are a spread of Li–Rh bond distances ranging from 2.61–2.74 Å. There are two inequivalent Rh sites. In the first Rh site, Rh is bonded to four equivalent Li atoms to form a mixture of distorted edge and corner-sharing RhLi4 cuboctahedra. In the second Rh site, Rh is bonded in a 12-coordinate geometry to three equivalent Li atoms.
DOI: 10.17188/1273039
title: Materials Data on ZrB6 by Materials Project

description: ZrB6 is Calcium hexaboride structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Zr is bonded in a 1-coordinate geometry to twenty-four equivalent B atoms. All Zr–B bond lengths are 2.98 Å. B is bonded in a 1-coordinate geometry to four equivalent Zr and five equivalent B atoms. There is one shorter (1.60 Å) and four longer (1.74 Å) B–B bond length.
DOI: 10.17188/1273040
title: Materials Data on IrC by Materials Project

description: IrC is Zincblende, Sphalerite structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Ir4+ is bonded to four equivalent C4- atoms to form corner-sharing IrC4 tetrahedra. All Ir–C bond lengths are 2.01 Å. C4- is bonded to four equivalent Ir4+ atoms to form corner-sharing CIr4 tetrahedra.
DOI: 10.17188/1273041
title: Materials Data on LiO3 by Materials Project

description: LiO3 crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. Li is bonded in a 6-coordinate geometry to six equivalent O atoms. There are four shorter (2.23 Å) and two longer (2.25 Å) Li–O bond lengths. There are two inequivalent O sites. In the first O site, O is bonded in a distorted water-like geometry to two equivalent O atoms. Both O–O bond lengths are 1.36 Å. In the second O site, O is bonded to three equivalent Li and one O atom to form a mixture of distorted edge and corner-sharing OLi3O tetrahedra.
DOI: 10.17188/1273042
title: Materials Data on KCoCl3 by Materials Project

description: KCoCl3 is Orthorhombic Perovskite-like structured and crystallizes in the trigonal R3c space group. The structure is three-dimensional. K1+ is bonded in a 12-coordinate geometry to twelve equivalent Cl1- atoms. There are a spread of K–Cl bond distances ranging from 3.16–3.79 Å. Co2+ is bonded to six equivalent Cl1- atoms to form corner-sharing CoCl6 octahedra. The corner-sharing octahedral tilt angles are 15°. There are three shorter (2.46 Å) and three longer (2.47 Å) Co–Cl bond lengths. Cl1- is bonded in a 5-coordinate geometry to four equivalent K1+ and two equivalent Co2+ atoms.
DOI: 10.17188/1273043
title: Materials Data on IrC by Materials Project

description: IrC is Halite, Rock Salt structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ir4+ is bonded to six equivalent C4- atoms to form a mixture of corner and edge-sharing IrC6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Ir–C bond lengths are 2.20 Å. C4- is bonded to six equivalent Ir4+ atoms to form a mixture of corner and edge-sharing CIr6 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1273044
title: Materials Data on LiBe by Materials Project

description: LiBe crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Li is bonded in a 1-coordinate geometry to four equivalent Li and five equivalent Be atoms. There are two shorter (2.26 Å) and two longer (2.48 Å) Li–Li bond lengths. There are a spread of Li–Be bond distances ranging from 2.31–2.65 Å. Be is bonded in a 1-coordinate geometry to five equivalent Li and six equivalent Be atoms. There are a spread of Be–Be bond distances ranging from 2.26–2.37 Å.
DOI: 10.17188/1273045
title: Materials Data on VN by Materials Project

description: VN is Zincblende, Sphalerite structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. V3+ is bonded to four equivalent N3- atoms to form corner-sharing VN4 tetrahedra. All V–N bond lengths are 1.92 Å. N3- is bonded to four equivalent V3+ atoms to form corner-sharing NV4 tetrahedra.
DOI: 10.17188/1273046
title: Materials Data on IrC by Materials Project

description: IrC is Tungsten Carbide structured and crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Ir4+ is bonded to six equivalent C4- atoms to form a mixture of distorted face, edge, and corner-sharing IrC6 pentagonal pyramids. All Ir–C bond lengths are 2.21 Å. C4- is bonded to six equivalent Ir4+ atoms to form a mixture of distorted face, edge, and corner-sharing CIr6 pentagonal pyramids.
DOI: 10.17188/1273047
title: Materials Data on WN by Materials Project

description: NW1 is Zincblende, Sphalerite structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. W3+ is bonded to four equivalent N3- atoms to form corner-sharing WN4 tetrahedra. All W–N bond lengths are 2.02 Å. N3- is bonded to four equivalent W3+ atoms to form corner-sharing NW4 tetrahedra.
DOI: 10.17188/1273048
title: Materials Data on LiB by Materials Project

description: LiB is Zintl Phase structured and crystallizes in the cubic Fd-3m space group. The structure is three-dimensional and consists of two LiB frameworks. Li is bonded to four equivalent B atoms to form distorted corner-sharing LiB4 tetrahedra. All Li–B bond lengths are 2.09 Å. B is bonded to four equivalent Li atoms to form distorted corner-sharing BLi4 tetrahedra.
DOI: 10.17188/1273049
title: Materials Data on InBi by Materials Project

description: InBi is Zincblende, Sphalerite structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. In is bonded to four equivalent Bi atoms to form corner-sharing InBi4 tetrahedra. All In–Bi bond lengths are 2.97 Å. Bi is bonded to four equivalent In atoms to form corner-sharing BiIn4 tetrahedra.
DOI: 10.17188/1273050
title: Materials Data on HfN by Materials Project

description: HfN is Tetraauricupride structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Hf is bonded in a body-centered cubic geometry to eight equivalent N atoms. All Hf–N bond lengths are 2.44 Å. N is bonded in a body-centered cubic geometry to eight equivalent Hf atoms.
DOI: 10.17188/1273051
title: Materials Data on LiB by Materials Project

description: LiB crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Li is bonded in a 6-coordinate geometry to six equivalent B atoms. All Li–B bond lengths are 2.44 Å. B is bonded in a body-centered cubic geometry to six equivalent Li and two equivalent B atoms. Both B–B bond lengths are 1.56 Å.
DOI: 10.17188/1273052
title: Materials Data on MnGa by Materials Project

description: MnGa is Tetraauricupride structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Mn is bonded to four equivalent Mn and eight equivalent Ga atoms to form distorted MnMn4Ga8 cuboctahedra that share corners with twelve equivalent MnMn4Ga8 cuboctahedra, edges with eight equivalent MnMn4Ga8 cuboctahedra, edges with sixteen equivalent GaMn8Ga4 cuboctahedra, faces with eight equivalent GaMn8Ga4 cuboctahedra, and faces with ten equivalent MnMn4Ga8 cuboctahedra. All Mn–Mn bond lengths are 2.72 Å. All Mn–Ga bond lengths are 2.65 Å. Ga is bonded to eight equivalent Mn and four equivalent Ga atoms to form distorted GaMn8Ga4 cuboctahedra that share corners with twelve equivalent GaMn8Ga4 cuboctahedra, edges with eight equivalent GaMn8Ga4 cuboctahedra, edges with sixteen equivalent MnMn4Ga8 cuboctahedra, faces with eight equivalent MnMn4Ga8 cuboctahedra, and faces with ten equivalent GaMn8Ga4 cuboctahedra. All Ga–Ga bond lengths are 2.72 Å.
DOI: 10.17188/1273053
title: Materials Data on MoP by Materials Project

description: MoP is Zincblende, Sphalerite structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Mo3+ is bonded to four equivalent P3- atoms to form corner-sharing MoP4 tetrahedra. All Mo–P bond lengths are 2.35 Å. P3- is bonded to four equivalent Mo3+ atoms to form corner-sharing PMo4 tetrahedra.
DOI: 10.17188/1273054
title: Materials Data on HoP by Materials Project

description: HoP is Tetraauricupride structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Ho3+ is bonded in a body-centered cubic geometry to eight equivalent P3- atoms. All Ho–P bond lengths are 2.99 Å. P3- is bonded in a body-centered cubic geometry to eight equivalent Ho3+ atoms.
DOI: 10.17188/1273055
title: Materials Data on HoN by Materials Project

description: HoN is Tetraauricupride structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Ho3+ is bonded in a body-centered cubic geometry to eight equivalent N3- atoms. All Ho–N bond lengths are 2.58 Å. N3- is bonded in a body-centered cubic geometry to eight equivalent Ho3+ atoms.
DOI: 10.17188/1273056
title: Materials Data on HoBi by Materials Project

description: HoBi is Tetraauricupride structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Ho is bonded in a body-centered cubic geometry to eight equivalent Bi atoms. All Ho–Bi bond lengths are 3.36 Å. Bi is bonded in a body-centered cubic geometry to eight equivalent Ho atoms.
DOI: 10.17188/1273057
title: Materials Data on Li2SnIr by Materials Project

description: Li2IrSn is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Li is bonded in a body-centered cubic geometry to four equivalent Ir and four equivalent Sn atoms. All Li–Ir bond lengths are 2.66 Å. All Li–Sn bond lengths are 2.66 Å. Ir is bonded in a body-centered cubic geometry to eight equivalent Li atoms. Sn is bonded in a body-centered cubic geometry to eight equivalent Li atoms.
DOI: 10.17188/1273058
title: Materials Data on HfN by Materials Project

description: HfN is Zincblende, Sphalerite structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Hf is bonded to four equivalent N atoms to form corner-sharing HfN4 tetrahedra. All Hf–N bond lengths are 2.13 Å. N is bonded to four equivalent Hf atoms to form corner-sharing NHf4 tetrahedra.
DOI: 10.17188/1273070
title: Materials Data on HoAs by Materials Project

description: HoAs is Tetraauricupride structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Ho3+ is bonded in a body-centered cubic geometry to eight equivalent As3- atoms. All Ho–As bond lengths are 3.08 Å. As3- is bonded in a body-centered cubic geometry to eight equivalent Ho3+ atoms.
DOI: 10.17188/1273071
title: Materials Data on HfC by Materials Project

description: HfC is Tetraauricupride structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Hf4+ is bonded in a body-centered cubic geometry to eight equivalent C4- atoms. All Hf–C bond lengths are 2.51 Å. C4- is bonded in a body-centered cubic geometry to eight equivalent Hf4+ atoms.
DOI: 10.17188/1273072
title: Materials Data on LaC by Materials Project

description: LaC is Tungsten Carbide structured and crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. La3+ is bonded to six equivalent C3- atoms to form a mixture of distorted edge, face, and corner-sharing LaC6 pentagonal pyramids. All La–C bond lengths are 2.70 Å. C3- is bonded to six equivalent La3+ atoms to form a mixture of distorted edge, face, and corner-sharing CLa6 pentagonal pyramids.
DOI: 10.17188/1273073
title: Materials Data on Mo9O25 (SG:13) 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: 10.17188/1273074
title: Materials Data on VAg2PO6 (SG:12) 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: 10.17188/1273075
title: Materials Data on K2FeF5 (SG:55) 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