cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1682070
title: Materials Data on ZrS2O15 by Materials Project

description: ZrS2O11(O2)2 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of four oxygen molecules and one ZrS2O11 cluster. In the ZrS2O11 cluster, Zr is bonded to five O atoms to form distorted ZrO5 trigonal bipyramids that share corners with two equivalent SO4 tetrahedra and an edgeedge with one SO4 tetrahedra. There are a spread of Zr–O bond distances ranging from 2.00–2.15 Å. There are two inequivalent S sites. In the first S site, S is bonded to four O atoms to form SO4 tetrahedra that share an edgeedge with one ZrO5 trigonal bipyramid. There are a spread of S–O bond distances ranging from 1.44–1.58 Å. In the second S site, S is bonded to four O atoms to form SO4 tetrahedra that share corners with two equivalent ZrO5 trigonal bipyramids. There are a spread of S–O bond distances ranging from 1.43–1.58 Å. There are eleven inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one S atom. In the second O site, O is bonded in a single-bond geometry to one S atom. In the third O site, O is bonded in a bent 150 degrees geometry to one Zr and one S atom. In the fourth O site, O is bonded in a single-bond geometry to one S atom. In the fifth O site, O is bonded in a water-like geometry to one Zr and one S atom. In the sixth O site, O is bonded in a bent 150 degrees geometry to one Zr and one S atom. In the seventh O site, O is bonded in a water-like geometry to one Zr and one S atom. In the eighth O site, O is bonded in a single-bond geometry to one S atom. In the ninth O site, O is bonded in a single-bond geometry to one O atom. The O–O bond length is 1.24 Å. In the tenth O site, O is bonded in a distorted bent 120 degrees geometry to one Zr and one O atom. The O–O bond length is 1.43 Å. In the eleventh O site, O is bonded in a bent 120 degrees geometry to two O atoms.
DOI: 10.17188/1682071
title: Materials Data on CeZn2Fe by Materials Project

description: CeFeZn2 is Uranium Silicide-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Ce is bonded in a distorted square co-planar geometry to four equivalent Fe and eight equivalent Zn atoms. All Ce–Fe bond lengths are 2.60 Å. All Ce–Zn bond lengths are 3.12 Å. Fe is bonded in a square co-planar geometry to four equivalent Ce and eight equivalent Zn atoms. All Fe–Zn bond lengths are 3.12 Å. Zn is bonded to four equivalent Ce, four equivalent Fe, and four equivalent Zn atoms to form a mixture of corner, edge, and face-sharing ZnCe4Zn4Fe4 cuboctahedra. All Zn–Zn bond lengths are 2.60 Å.
DOI: 10.17188/1682072
title: Materials Data on MnCrN2 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: 10.17188/1682073
title: Materials Data on Li2VP2O7 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: 10.17188/1682076
title: Materials Data on Hg4BiS2Cl5 by Materials Project

description: Hg4BiS2Cl5 is Pb (Zr_0.50 Ti_0.48) O_3-derived structured and crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are four inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded in a 6-coordinate geometry to one Hg2+, one S2-, and four Cl1- atoms. The Hg–Hg bond length is 2.63 Å. The Hg–S bond length is 2.50 Å. There are a spread of Hg–Cl bond distances ranging from 3.29–3.49 Å. In the second Hg2+ site, Hg2+ is bonded in a distorted see-saw-like geometry to one Hg2+, one S2-, and two Cl1- atoms. The Hg–S bond length is 2.50 Å. There are one shorter (3.27 Å) and one longer (3.47 Å) Hg–Cl bond lengths. In the third Hg2+ site, Hg2+ is bonded in a 5-coordinate geometry to two S2- and three Cl1- atoms. Both Hg–S bond lengths are 2.41 Å. There are a spread of Hg–Cl bond distances ranging from 3.17–3.43 Å. In the fourth Hg2+ site, Hg2+ is bonded to two S2- and four Cl1- atoms to form distorted HgS2Cl4 octahedra that share corners with two equivalent BiCl6 octahedra and an edgeedge with one BiCl6 octahedra. The corner-sharing octahedra tilt angles range from 14–20°. There are one shorter (2.43 Å) and one longer (2.44 Å) Hg–S bond lengths. There are a spread of Hg–Cl bond distances ranging from 2.96–3.31 Å. Bi1+ is bonded to six Cl1- atoms to form BiCl6 octahedra that share corners with two equivalent HgS2Cl4 octahedra, corners with two equivalent BiCl6 octahedra, and an edgeedge with one HgS2Cl4 octahedra. The corner-sharing octahedra tilt angles range from 14–26°. There are a spread of Bi–Cl bond distances ranging from 2.67–2.80 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 3-coordinate geometry to three Hg2+ atoms. In the second S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to three Hg2+ atoms. There are five inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 4-coordinate geometry to three Hg2+ and one Bi1+ atom. In the second Cl1- site, Cl1- is bonded in a distorted tetrahedral geometry to three Hg2+ and one Bi1+ atom. In the third Cl1- site, Cl1- is bonded in a 5-coordinate geometry to four Hg2+ and one Bi1+ atom. In the fourth Cl1- site, Cl1- is bonded in a 1-coordinate geometry to three Hg2+ and one Bi1+ atom. In the fifth Cl1- site, Cl1- is bonded in a bent 150 degrees geometry to two equivalent Bi1+ atoms.
DOI: 10.17188/1682077
title: Materials Data on LiNb2Te4Cl10O 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: 10.17188/1682078
title: Materials Data on SrV6O15 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: 10.17188/1682079
title: Materials Data on Dy3Si2Ni by Materials Project

description: Dy3NiSi2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent Dy sites. In the first Dy site, Dy is bonded in a 8-coordinate geometry to three equivalent Ni and five Si atoms. There are one shorter (2.92 Å) and two longer (3.00 Å) Dy–Ni bond lengths. There are a spread of Dy–Si bond distances ranging from 2.96–3.03 Å. In the second Dy site, Dy is bonded in a 6-coordinate geometry to one Ni and five Si atoms. The Dy–Ni bond length is 2.84 Å. There are a spread of Dy–Si bond distances ranging from 2.98–3.17 Å. In the third Dy site, Dy is bonded in a 6-coordinate geometry to two equivalent Ni and five Si atoms. Both Dy–Ni bond lengths are 2.82 Å. There are a spread of Dy–Si bond distances ranging from 2.95–3.61 Å. Ni is bonded in a 9-coordinate geometry to six Dy and three Si atoms. There are one shorter (2.44 Å) and two longer (2.45 Å) Ni–Si bond lengths. There are two inequivalent Si sites. In the first Si site, Si is bonded in a 9-coordinate geometry to seven Dy and two equivalent Ni atoms. In the second Si site, Si is bonded in a 9-coordinate geometry to eight Dy and one Ni atom.
DOI: 10.17188/1682080
title: Materials Data on Cs3Ac by Materials Project

description: Cs3Ac is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are two inequivalent Cs sites. In the first Cs site, Cs is bonded in a distorted body-centered cubic geometry to four equivalent Cs and four equivalent Ac atoms. All Cs–Cs bond lengths are 4.75 Å. All Cs–Ac bond lengths are 4.75 Å. In the second Cs site, Cs is bonded in a body-centered cubic geometry to eight equivalent Cs atoms. Ac is bonded in a body-centered cubic geometry to eight equivalent Cs atoms.
DOI: 10.17188/1682081
title: Materials Data on LiGaH4 by Materials Project

description: LiGaH4 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Li1+ is bonded to six H1- atoms to form LiH6 pentagonal pyramids that share corners with four equivalent GaH4 tetrahedra, edges with two equivalent LiH6 pentagonal pyramids, and an edgeedge with one GaH4 tetrahedra. There are four shorter (1.94 Å) and two longer (2.14 Å) Li–H bond lengths. Ga3+ is bonded to four H1- atoms to form GaH4 tetrahedra that share corners with four equivalent LiH6 pentagonal pyramids and an edgeedge with one LiH6 pentagonal pyramid. There is two shorter (1.58 Å) and two longer (1.62 Å) Ga–H bond length. There are two inequivalent H1- sites. In the first H1- site, H1- is bonded in a distorted T-shaped geometry to two equivalent Li1+ and one Ga3+ atom. In the second H1- site, H1- is bonded in a bent 150 degrees geometry to one Li1+ and one Ga3+ atom.
DOI: 10.17188/1682082
title: Materials Data on Ce(CO2)3 by Materials Project

description: Ce(CO2)3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ce4+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ce–O bond distances ranging from 2.49–2.56 Å. There are two inequivalent C+2.67+ sites. In the first C+2.67+ site, C+2.67+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.24 Å) and one longer (1.27 Å) C–O bond length. In the second C+2.67+ site, C+2.67+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.25 Å) and one longer (1.28 Å) C–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Ce4+ and one C+2.67+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Ce4+ and one C+2.67+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Ce4+ and one C+2.67+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Ce4+ and one C+2.67+ atom.
DOI: 10.17188/1682084
title: Materials Data on Zr2CoMo3 by Materials Project

description: Zr2Mo3Co is Cubic Laves-derived structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Zr is bonded in a 12-coordinate geometry to nine equivalent Mo and three equivalent Co atoms. There are six shorter (3.11 Å) and three longer (3.13 Å) Zr–Mo bond lengths. All Zr–Co bond lengths are 3.06 Å. Mo is bonded to six equivalent Zr, four equivalent Mo, and two equivalent Co atoms to form MoZr6Co2Mo4 cuboctahedra that share corners with four equivalent CoZr6Mo6 cuboctahedra, corners with fourteen equivalent MoZr6Co2Mo4 cuboctahedra, edges with six equivalent MoZr6Co2Mo4 cuboctahedra, faces with six equivalent CoZr6Mo6 cuboctahedra, and faces with twelve equivalent MoZr6Co2Mo4 cuboctahedra. All Mo–Mo bond lengths are 2.61 Å. Both Mo–Co bond lengths are 2.68 Å. Co is bonded to six equivalent Zr and six equivalent Mo atoms to form CoZr6Mo6 cuboctahedra that share corners with six equivalent CoZr6Mo6 cuboctahedra, corners with twelve equivalent MoZr6Co2Mo4 cuboctahedra, edges with six equivalent CoZr6Mo6 cuboctahedra, and faces with eighteen equivalent MoZr6Co2Mo4 cuboctahedra.
DOI: 10.17188/1682085
title: Materials Data on YHo3 by Materials Project

description: Ho3Y is Copper-derived structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Ho sites. In the first Ho site, Ho is bonded to eight Ho and four equivalent Y atoms to form HoY4Ho8 cuboctahedra that share corners with twelve equivalent HoY4Ho8 cuboctahedra, edges with eight equivalent YHo12 cuboctahedra, edges with sixteen HoY4Ho8 cuboctahedra, faces with four equivalent YHo12 cuboctahedra, and faces with fourteen HoY4Ho8 cuboctahedra. All Ho–Ho bond lengths are 3.54 Å. All Ho–Y bond lengths are 3.54 Å. In the second Ho site, Ho is bonded to eight equivalent Ho and four equivalent Y atoms to form HoY4Ho8 cuboctahedra that share corners with four equivalent HoY4Ho8 cuboctahedra, corners with eight equivalent YHo12 cuboctahedra, edges with twenty-four HoY4Ho8 cuboctahedra, faces with six equivalent YHo12 cuboctahedra, and faces with twelve HoY4Ho8 cuboctahedra. All Ho–Y bond lengths are 3.54 Å. Y is bonded to twelve Ho atoms to form YHo12 cuboctahedra that share corners with four equivalent YHo12 cuboctahedra, corners with eight equivalent HoY4Ho8 cuboctahedra, edges with eight equivalent YHo12 cuboctahedra, edges with sixteen equivalent HoY4Ho8 cuboctahedra, faces with four equivalent YHo12 cuboctahedra, and faces with fourteen HoY4Ho8 cuboctahedra.
DOI: 10.17188/1682087
title: Materials Data on Rb3AlI6 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: 10.17188/1682088
title: Materials Data on Li8CuN3 by Materials Project

description: Li8CuN3 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are four inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a trigonal planar geometry to three N3- atoms. There are one shorter (2.09 Å) and two longer (2.12 Å) Li–N bond lengths. In the second Li1+ site, Li1+ is bonded in a trigonal planar geometry to three N3- atoms. There are two shorter (2.11 Å) and one longer (2.12 Å) Li–N bond lengths. In the third Li1+ site, Li1+ is bonded in a trigonal planar geometry to three equivalent N3- atoms. There are two shorter (2.11 Å) and one longer (2.12 Å) Li–N bond lengths. In the fourth Li1+ site, Li1+ is bonded in a linear geometry to two N3- atoms. There is one shorter (1.90 Å) and one longer (1.92 Å) Li–N bond length. Cu1+ is bonded in a linear geometry to two equivalent N3- atoms. Both Cu–N bond lengths are 1.86 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded to eight Li1+ atoms to form NLi8 hexagonal bipyramids that share corners with two equivalent NLi7Cu hexagonal bipyramids and edges with six NLi8 hexagonal bipyramids. In the second N3- site, N3- is bonded to seven Li1+ and one Cu1+ atom to form a mixture of corner and edge-sharing NLi7Cu hexagonal bipyramids.
DOI: 10.17188/1682089
title: Materials Data on Mg6VB by Materials Project

description: Mg6VB crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are four inequivalent Mg sites. In the first Mg site, Mg is bonded in a distorted L-shaped geometry to one Mg and two equivalent B atoms. The Mg–Mg bond length is 3.37 Å. Both Mg–B bond lengths are 2.56 Å. In the second Mg site, Mg is bonded in a 10-coordinate geometry to ten Mg atoms. There are a spread of Mg–Mg bond distances ranging from 2.95–3.32 Å. In the third Mg site, Mg is bonded in a 12-coordinate geometry to two equivalent Mg, two equivalent V, and one B atom. Both Mg–V bond lengths are 2.78 Å. The Mg–B bond length is 2.62 Å. In the fourth Mg site, Mg is bonded in a 12-coordinate geometry to two equivalent Mg and two equivalent V atoms. Both Mg–V bond lengths are 2.94 Å. V is bonded in a distorted water-like geometry to six Mg and two equivalent B atoms. Both V–B bond lengths are 2.06 Å. B is bonded in a 2-coordinate geometry to six Mg and two equivalent V atoms.
DOI: 10.17188/1682090
title: Materials Data on SmSiPd by Materials Project

description: SmPdSi crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Sm2+ is bonded in a 7-coordinate geometry to four equivalent Pd2+ and six equivalent Si4- atoms. There are a spread of Sm–Pd bond distances ranging from 3.06–3.16 Å. There are a spread of Sm–Si bond distances ranging from 3.04–3.47 Å. Pd2+ is bonded in a 4-coordinate geometry to four equivalent Sm2+ and four equivalent Si4- atoms. There are two shorter (2.56 Å) and two longer (2.67 Å) Pd–Si bond lengths. Si4- is bonded in a 9-coordinate geometry to six equivalent Sm2+ and four equivalent Pd2+ atoms.
DOI: 10.17188/1682091
title: Materials Data on ScNi2SbO6 by Materials Project

description: ScNi2SbO6 is Corundum-derived structured and crystallizes in the trigonal R3 space group. The structure is three-dimensional. Sc3+ is bonded to six O2- atoms to form distorted ScO6 octahedra that share corners with three equivalent NiO6 octahedra, corners with six equivalent SbO6 octahedra, edges with three equivalent NiO6 octahedra, and a faceface with one NiO6 octahedra. The corner-sharing octahedra tilt angles range from 44–62°. There are three shorter (2.06 Å) and three longer (2.21 Å) Sc–O bond lengths. There are two inequivalent Ni2+ sites. In the first Ni2+ site, Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with three equivalent ScO6 octahedra, corners with six equivalent NiO6 octahedra, edges with three equivalent SbO6 octahedra, and a faceface with one ScO6 octahedra. The corner-sharing octahedra tilt angles range from 48–62°. There are three shorter (2.06 Å) and three longer (2.14 Å) Ni–O bond lengths. In the second Ni2+ site, Ni2+ is bonded to six O2- atoms to form distorted NiO6 octahedra that share corners with three equivalent SbO6 octahedra, corners with six equivalent NiO6 octahedra, edges with three equivalent ScO6 octahedra, and a faceface with one SbO6 octahedra. The corner-sharing octahedra tilt angles range from 48–59°. There are three shorter (2.07 Å) and three longer (2.18 Å) Ni–O bond lengths. Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with three equivalent NiO6 octahedra, corners with six equivalent ScO6 octahedra, edges with three equivalent NiO6 octahedra, and a faceface with one NiO6 octahedra. The corner-sharing octahedra tilt angles range from 44–59°. There are three shorter (1.99 Å) and three longer (2.05 Å) Sb–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Sc3+, two Ni2+, and one Sb5+ atom. In the second O2- site, O2- is bonded to one Sc3+, two Ni2+, and one Sb5+ atom to form a mixture of distorted edge and corner-sharing OScNi2Sb trigonal pyramids.
DOI: 10.17188/1682092
title: Materials Data on BaSiO4 by Materials Project

description: BaSiO4 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Ba sites. In the first Ba site, Ba is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Ba–O bond distances ranging from 2.73–3.00 Å. In the second Ba site, Ba is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Ba–O bond distances ranging from 2.70–3.16 Å. There are two inequivalent Si sites. In the first Si site, Si is bonded in a tetrahedral geometry to four O atoms. There are a spread of Si–O bond distances ranging from 1.63–1.65 Å. In the second Si site, Si is bonded in a tetrahedral geometry to four O atoms. There are a spread of Si–O bond distances ranging from 1.64–1.66 Å. There are eight inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to three Ba and one Si atom. In the second O site, O is bonded in a distorted single-bond geometry to two Ba and one Si atom. In the third O site, O is bonded in a distorted single-bond geometry to two Ba and one Si atom. In the fourth O site, O is bonded in a distorted single-bond geometry to two Ba and one Si atom. In the fifth O site, O is bonded in a distorted single-bond geometry to two Ba and one Si atom. In the sixth O site, O is bonded in a distorted single-bond geometry to two Ba and one Si atom. In the seventh O site, O is bonded in a distorted single-bond geometry to three Ba and one Si atom. In the eighth O site, O is bonded in a distorted single-bond geometry to two Ba and one Si atom.
DOI: 10.17188/1682093
title: Materials Data on TmSb(PbO3)2 by Materials Project

description: TmSb(PbO3)2 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Tm3+ is bonded to six O2- atoms to form TmO6 octahedra that share corners with six equivalent SbO6 octahedra. The corner-sharing octahedra tilt angles range from 19–23°. All Tm–O bond lengths are 2.22 Å. Pb2+ is bonded in a 12-coordinate geometry to five O2- atoms. There are a spread of Pb–O bond distances ranging from 2.62–2.73 Å. Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with six equivalent TmO6 octahedra. The corner-sharing octahedra tilt angles range from 19–23°. There are two shorter (2.01 Å) and four longer (2.02 Å) Sb–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Tm3+, one Pb2+, and one Sb5+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Tm3+, two equivalent Pb2+, and one Sb5+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Tm3+, two equivalent Pb2+, and one Sb5+ atom.
DOI: 10.17188/1682094
title: Materials Data on KNa2Cd by Materials Project

description: KNa2Cd crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two KNa2Cd ribbons oriented in the (0, 1, 0) direction. K is bonded in a linear geometry to two equivalent Na atoms. Both K–Na bond lengths are 4.07 Å. Na is bonded in a linear geometry to one K and one Cd atom. The Na–Cd bond length is 3.12 Å. Cd is bonded in a linear geometry to two equivalent Na atoms.
DOI: 10.17188/1682095
title: Materials Data on Rb2ScTlI6 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: 10.17188/1682096
title: Materials Data on NbCr3(AgS4)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: 10.17188/1682097
title: Materials Data on Li5Fe5Si7O24 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: 10.17188/1682098
title: Materials Data on Li2Mn3O6 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: 10.17188/1682099
title: Materials Data on Sr2VMoO6 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