cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1667139
title: Materials Data on CsCrP2S7 by Materials Project

description: CsCrP2S7 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. Cs1+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Cs–S bond distances ranging from 3.63–3.86 Å. Cr3+ is bonded to six S2- atoms to form CrS6 octahedra that share corners with two equivalent PS4 tetrahedra and edges with two equivalent PS4 tetrahedra. There are four shorter (2.43 Å) and two longer (2.45 Å) Cr–S bond lengths. P5+ is bonded to four S2- atoms to form PS4 tetrahedra that share a cornercorner with one CrS6 octahedra, a cornercorner with one PS4 tetrahedra, and an edgeedge with one CrS6 octahedra. The corner-sharing octahedral tilt angles are 64°. There are a spread of P–S bond distances ranging from 2.03–2.16 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted L-shaped geometry to one Cs1+, one Cr3+, and one P5+ atom. In the second S2- site, S2- is bonded in a distorted L-shaped geometry to one Cs1+, one Cr3+, and one P5+ atom. In the third S2- site, S2- is bonded in a distorted bent 120 degrees geometry to one Cs1+, one Cr3+, and one P5+ atom. In the fourth S2- site, S2- is bonded in a distorted water-like geometry to two equivalent Cs1+ and two equivalent P5+ atoms.
DOI: 10.17188/1667140
title: Materials Data on Li3VFe3O8 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: 10.17188/1667141
title: Materials Data on Nb2CoS4 by Materials Project

description: CoNb2S4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Nb+3.50+ sites. In the first Nb+3.50+ site, Nb+3.50+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Nb–S bond distances ranging from 2.55–2.73 Å. In the second Nb+3.50+ site, Nb+3.50+ is bonded to six S2- atoms to form distorted NbS6 octahedra that share corners with three equivalent CoS6 octahedra, edges with two equivalent CoS6 octahedra, and edges with four equivalent NbS6 octahedra. The corner-sharing octahedra tilt angles range from 44–45°. There are a spread of Nb–S bond distances ranging from 2.46–2.67 Å. Co1+ is bonded to six S2- atoms to form distorted CoS6 octahedra that share corners with three equivalent NbS6 octahedra, edges with two equivalent NbS6 octahedra, and edges with two equivalent CoS6 octahedra. The corner-sharing octahedra tilt angles range from 44–45°. There are a spread of Co–S bond distances ranging from 2.23–2.88 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded to three Nb+3.50+ and one Co1+ atom to form distorted corner-sharing SNb3Co tetrahedra. In the second S2- site, S2- is bonded in a 5-coordinate geometry to three Nb+3.50+ and two equivalent Co1+ atoms. In the third S2- site, S2- is bonded in a 5-coordinate geometry to three equivalent Nb+3.50+ and two equivalent Co1+ atoms. In the fourth S2- site, S2- is bonded in a 6-coordinate geometry to five Nb+3.50+ and one Co1+ atom.
DOI: 10.17188/1667145
title: Materials Data on Zn(AgO2)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: 10.17188/1667146
title: Materials Data on CNClO by Materials Project

description: ClNCO crystallizes in the orthorhombic Cmce space group. The structure is zero-dimensional and consists of eight ~{o}-(chloromethyl)hydroxylamine molecules. C4+ is bonded in a water-like geometry to one O2- and one Cl1- atom. The C–O bond length is 1.40 Å. The C–Cl bond length is 1.71 Å. N1- is bonded in a single-bond geometry to one O2- atom. The N–O bond length is 1.29 Å. O2- is bonded in a bent 120 degrees geometry to one C4+ and one N1- atom. Cl1- is bonded in a single-bond geometry to one C4+ atom.
DOI: 10.17188/1667149
title: Materials Data on ZnH14C2N10(ClO3)2 by Materials Project

description: ZnC2N10H14(O3Cl)2 is Protactinium structured and crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of two ZnC2N10H14(O3Cl)2 clusters. Zn2+ is bonded in an octahedral geometry to four N1- and two equivalent Cl1- atoms. There are two shorter (2.11 Å) and two longer (2.17 Å) Zn–N bond lengths. Both Zn–Cl bond lengths are 2.68 Å. C4+ is bonded in a trigonal planar geometry to three N1- atoms. There are a spread of C–N bond distances ranging from 1.33–1.37 Å. There are five inequivalent N1- sites. In the first N1- site, N1- is bonded in a distorted water-like geometry to one Zn2+, one N1-, and two H1+ atoms. The N–N bond length is 1.41 Å. Both N–H bond lengths are 1.03 Å. In the second N1- site, N1- is bonded in a 3-coordinate geometry to one C4+, one N1-, and one H1+ atom. The N–H bond length is 1.05 Å. In the third N1- site, N1- is bonded in a trigonal planar geometry to one C4+ and two H1+ atoms. There is one shorter (1.02 Å) and one longer (1.03 Å) N–H bond length. In the fourth N1- site, N1- is bonded in a distorted trigonal planar geometry to one Zn2+, one C4+, and one N1- atom. The N–N bond length is 1.35 Å. In the fifth N1- site, N1- is bonded in a distorted trigonal planar geometry to one N1- and two O2- atoms. There is one shorter (1.25 Å) and one longer (1.26 Å) N–O bond length. There are seven inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N1- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N1- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N1- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N1- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one N1- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one O2- and one Cl1- atom. The H–O bond length is 0.99 Å. The H–Cl bond length is 2.12 Å. In the seventh 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 three inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one N1- atom. In the second O2- site, O2- is bonded in a water-like geometry to two H1+ atoms. In the third O2- site, O2- is bonded in a single-bond geometry to one N1- atom. Cl1- is bonded in a 1-coordinate geometry to one Zn2+ and one H1+ atom.
DOI: 10.17188/1667150
title: Materials Data on FePt(CN)6 by Materials Project

description: FePt(CN)6 is alpha Rhenium trioxide-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Fe3+ is bonded in an octahedral geometry to six equivalent N3- atoms. All Fe–N bond lengths are 1.89 Å. Pt2- is bonded in an octahedral geometry to six equivalent C+2.83+ atoms. All Pt–C bond lengths are 2.02 Å. C+2.83+ is bonded in a linear geometry to one Pt2- and one N3- atom. The C–N bond length is 1.16 Å. N3- is bonded in a linear geometry to one Fe3+ and one C+2.83+ atom.
DOI: 10.17188/1667151
title: Materials Data on Li2MnP2O7 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: 10.17188/1667152
title: Materials Data on Li3TiCr3O8 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: 10.17188/1667153
title: Materials Data on Li9Cr4(BO3)8 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: 10.17188/1667154
title: Materials Data on FeSi2C4(Cl3O2)2 by Materials Project

description: Fe(CO)4(SiCl3)2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four trichlorosilane molecules and two Fe(CO)4 clusters. In each Fe(CO)4 cluster, Fe3+ is bonded in a square co-planar geometry to four C+0.75+ atoms. There is two shorter (1.82 Å) and two longer (1.83 Å) Fe–C bond length. There are two inequivalent C+0.75+ sites. In the first C+0.75+ site, C+0.75+ is bonded in a distorted single-bond geometry to one Fe3+ and one O2- atom. The C–O bond length is 1.15 Å. In the second C+0.75+ site, C+0.75+ is bonded in a distorted linear geometry to one Fe3+ and one O2- atom. The C–O bond length is 1.15 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one C+0.75+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C+0.75+ atom.
DOI: 10.17188/1667155
title: Materials Data on Cd3Ga by Materials Project

description: Cd3Ga is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Cd is bonded to eight equivalent Cd and four equivalent Ga atoms to form CdCd8Ga4 cuboctahedra that share corners with four equivalent GaCd12 cuboctahedra, corners with fourteen equivalent CdCd8Ga4 cuboctahedra, edges with six equivalent GaCd12 cuboctahedra, edges with twelve equivalent CdCd8Ga4 cuboctahedra, faces with four equivalent GaCd12 cuboctahedra, and faces with sixteen equivalent CdCd8Ga4 cuboctahedra. There are a spread of Cd–Cd bond distances ranging from 3.14–3.22 Å. There are two shorter (3.12 Å) and two longer (3.19 Å) Cd–Ga bond lengths. Ga is bonded to twelve equivalent Cd atoms to form GaCd12 cuboctahedra that share corners with six equivalent GaCd12 cuboctahedra, corners with twelve equivalent CdCd8Ga4 cuboctahedra, edges with eighteen equivalent CdCd8Ga4 cuboctahedra, faces with eight equivalent GaCd12 cuboctahedra, and faces with twelve equivalent CdCd8Ga4 cuboctahedra.
DOI: 10.17188/1667156
title: Materials Data on Mg3(VN2)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: 10.17188/1667159
title: Materials Data on NaH4ClO6 by Materials Project

description: NaH4O6Cl crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one NaH4O6Cl sheet oriented in the (0, 0, 1) direction. Na is bonded to six O atoms to form NaO6 octahedra that share corners with two equivalent ClO4 tetrahedra and edges with two equivalent NaO6 octahedra. There are a spread of Na–O bond distances ranging from 2.39–2.44 Å. There are four inequivalent H sites. In the first H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the second H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the third H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the fourth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. There are six inequivalent O sites. In the first O site, O is bonded in a bent 120 degrees geometry to one Na and one Cl atom. The O–Cl bond length is 1.47 Å. In the second O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.47 Å. In the third O site, O is bonded in a distorted bent 150 degrees geometry to one Na and one Cl atom. The O–Cl bond length is 1.45 Å. In the fourth O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.46 Å. In the fifth O site, O is bonded in a distorted water-like geometry to two equivalent Na and two H atoms. In the sixth O site, O is bonded in a distorted water-like geometry to two equivalent Na and two H atoms. Cl is bonded to four O atoms to form ClO4 tetrahedra that share corners with two equivalent NaO6 octahedra. The corner-sharing octahedra tilt angles range from 43–53°.
DOI: 10.17188/1667160
title: Materials Data on Na3H4Au(SO2)4 by Materials Project

description: Na3H4(SO4)2SAuS crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional and consists of four SAuS clusters and one Na3H4(SO4)2 framework. In each SAuS cluster, Au1+ is bonded in a distorted linear geometry to two S2+ atoms. There are one shorter (2.30 Å) and one longer (2.31 Å) Au–S bond lengths. There are two inequivalent S2+ sites. In the first S2+ site, S2+ is bonded in a distorted single-bond geometry to one Au1+ atom. In the second S2+ site, S2+ is bonded in a single-bond geometry to one Au1+ atom. In the Na3H4(SO4)2 framework, there are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six O2- atoms to form a mixture of distorted face and corner-sharing NaO6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 55°. There are a spread of Na–O bond distances ranging from 2.39–2.65 Å. In the second Na1+ site, Na1+ is bonded to six O2- atoms to form a mixture of face and corner-sharing NaO6 octahedra. There are a spread of Na–O bond distances ranging from 2.37–2.52 Å. In the third Na1+ site, Na1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.38–2.53 Å. There are four 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 0.99 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the fourth 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 S2+ sites. In the first S2+ site, S2+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is two shorter (1.48 Å) and one longer (1.49 Å) S–O bond length. In the second S2+ site, S2+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is two shorter (1.48 Å) and one longer (1.49 Å) S–O bond length. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two Na1+ and one S2+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three Na1+ and one S2+ atom. In the third O2- site, O2- is bonded in a distorted water-like geometry to two Na1+ and two H1+ atoms. In the fourth O2- site, O2- is bonded in a distorted water-like geometry to two Na1+ and two H1+ atoms. In the fifth O2- site, O2- is bonded in a distorted tetrahedral geometry to three Na1+ and one S2+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+ and one S2+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+ and one S2+ atom. In the eighth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Na1+ and one S2+ atom.
DOI: 10.17188/1667161
title: Materials Data on La6Mg(SiS7)2 by Materials Project

description: La6MgSi2S14 crystallizes in the trigonal P3 space group. The structure is three-dimensional. Mg2+ is bonded in an octahedral geometry to six S2- atoms. There are three shorter (2.62 Å) and three longer (2.63 Å) Mg–S bond lengths. There are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of La–S bond distances ranging from 2.87–3.17 Å. In the second La3+ site, La3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of La–S bond distances ranging from 2.89–3.12 Å. There are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded in a tetrahedral geometry to four S2- atoms. There are one shorter (2.10 Å) and three longer (2.15 Å) Si–S bond lengths. In the second Si4+ site, Si4+ is bonded in a tetrahedral geometry to four S2- atoms. There are one shorter (2.11 Å) and three longer (2.15 Å) Si–S bond lengths. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted tetrahedral geometry to three equivalent La3+ and one Si4+ atom. In the second S2- site, S2- is bonded in a distorted tetrahedral geometry to three equivalent La3+ and one Si4+ atom. In the third S2- site, S2- is bonded in a 5-coordinate geometry to one Mg2+ and four La3+ atoms. In the fourth S2- site, S2- is bonded in a 5-coordinate geometry to one Mg2+ and four La3+ atoms. In the fifth S2- site, S2- is bonded in a 4-coordinate geometry to three La3+ and one Si4+ atom. In the sixth S2- site, S2- is bonded in a 4-coordinate geometry to three La3+ and one Si4+ atom.
DOI: 10.17188/1667162
title: Materials Data on CeSnPd4 by Materials Project

description: CePd4Sn is beta Plutonium-derived structured and crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. there are two inequivalent Ce sites. In the first Ce site, Ce is bonded in a 10-coordinate geometry to eleven Pd and four equivalent Sn atoms. There are a spread of Ce–Pd bond distances ranging from 3.09–3.72 Å. There are two shorter (3.53 Å) and two longer (3.59 Å) Ce–Sn bond lengths. In the second Ce site, Ce is bonded in a 8-coordinate geometry to thirteen Pd atoms. There are a spread of Ce–Pd bond distances ranging from 2.82–3.42 Å. There are six inequivalent Pd sites. In the first Pd site, Pd is bonded in a 12-coordinate geometry to three Ce, seven Pd, and two Sn atoms. There are a spread of Pd–Pd bond distances ranging from 2.73–2.94 Å. There are one shorter (2.81 Å) and one longer (2.89 Å) Pd–Sn bond lengths. In the second Pd site, Pd is bonded in a 12-coordinate geometry to three equivalent Ce, six Pd, and three Sn atoms. There are a spread of Pd–Pd bond distances ranging from 2.87–3.36 Å. There are a spread of Pd–Sn bond distances ranging from 2.65–3.01 Å. In the third Pd site, Pd is bonded in a 1-coordinate geometry to three Ce, four Pd, and two equivalent Sn atoms. Both Pd–Pd bond lengths are 2.87 Å. Both Pd–Sn bond lengths are 2.76 Å. In the fourth Pd site, Pd is bonded in a 3-coordinate geometry to two equivalent Ce, seven Pd, and two equivalent Sn atoms. There are one shorter (2.85 Å) and two longer (3.06 Å) Pd–Pd bond lengths. Both Pd–Sn bond lengths are 2.68 Å. In the fifth Pd site, Pd is bonded in a 12-coordinate geometry to three Ce, seven Pd, and two equivalent Sn atoms. Both Pd–Sn bond lengths are 2.64 Å. In the sixth Pd site, Pd is bonded in a 2-coordinate geometry to four equivalent Ce, six Pd, and two equivalent Sn atoms. Both Pd–Sn bond lengths are 3.01 Å. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded in a 10-coordinate geometry to ten Pd atoms. In the second Sn site, Sn is bonded in a 12-coordinate geometry to four equivalent Ce and eight Pd atoms.
DOI: 10.17188/1667165
title: Materials Data on Sr3CaCN4 by Materials Project

description: Sr3CaCN4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded to five N3- atoms to form distorted SrN5 trigonal bipyramids that share corners with four equivalent SrN5 square pyramids, corners with three equivalent CaN4 trigonal pyramids, edges with two equivalent SrN6 octahedra, edges with two equivalent SrN5 square pyramids, and edges with two equivalent SrN5 trigonal bipyramids. There are a spread of Sr–N bond distances ranging from 2.54–2.81 Å. In the second Sr2+ site, Sr2+ is bonded to five N3- atoms to form distorted SrN5 square pyramids that share a cornercorner with one SrN6 octahedra, corners with four equivalent SrN5 trigonal bipyramids, corners with four equivalent CaN4 trigonal pyramids, edges with two equivalent SrN6 octahedra, edges with two equivalent SrN5 square pyramids, and edges with two equivalent SrN5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 13°. There are a spread of Sr–N bond distances ranging from 2.53–2.89 Å. In the third Sr2+ site, Sr2+ is bonded to six N3- atoms to form SrN6 octahedra that share a cornercorner with one SrN5 square pyramid, corners with three equivalent CaN4 trigonal pyramids, edges with four equivalent SrN6 octahedra, edges with two equivalent SrN5 square pyramids, edges with two equivalent SrN5 trigonal bipyramids, and edges with three equivalent CaN4 trigonal pyramids. There are a spread of Sr–N bond distances ranging from 2.70–2.85 Å. Ca2+ is bonded to four N3- atoms to form CaN4 trigonal pyramids that share corners with three equivalent SrN6 octahedra, corners with four equivalent SrN5 square pyramids, corners with three equivalent SrN5 trigonal bipyramids, corners with two equivalent CaN4 trigonal pyramids, and edges with three equivalent SrN6 octahedra. The corner-sharing octahedra tilt angles range from 7–9°. There are a spread of Ca–N bond distances ranging from 2.41–2.59 Å. C4+ is bonded in a linear geometry to two N3- atoms. There is one shorter (1.24 Å) and one longer (1.25 Å) C–N bond length. There are four inequivalent N3- sites. In the first N3- site, N3- is bonded to five Sr2+ and one Ca2+ atom to form NSr5Ca octahedra that share corners with three equivalent NSr4Ca2 octahedra and edges with four NSr5Ca octahedra. The corner-sharing octahedra tilt angles range from 8–55°. In the second N3- site, N3- is bonded in a 5-coordinate geometry to three Sr2+, one Ca2+, and one C4+ atom. In the third N3- site, N3- is bonded in a distorted single-bond geometry to four Sr2+ and one C4+ atom. In the fourth N3- site, N3- is bonded to four Sr2+ and two equivalent Ca2+ atoms to form a mixture of corner and edge-sharing NSr4Ca2 octahedra. The corner-sharing octahedra tilt angles range from 8–55°.
DOI: 10.17188/1667166
title: Materials Data on Cr2ReO6 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: 10.17188/1667167
title: Materials Data on MnSi2Tc by Materials Project

description: TcMnSi2 crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two TcMnSi2 ribbons oriented in the (1, 0, 0) direction. Tc3- is bonded in a linear geometry to two equivalent Si atoms. Both Tc–Si bond lengths are 2.35 Å. Mn3+ is bonded in a linear geometry to two equivalent Si atoms. Both Mn–Si bond lengths are 2.37 Å. Si is bonded in a linear geometry to one Tc3- and one Mn3+ atom.
DOI: 10.17188/1667168
title: Materials Data on Na2VO3 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