cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1687635
title: Materials Data on Ba3Na by Materials Project

description: NaBa3 is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Na is bonded to twelve equivalent Ba atoms to form NaBa12 cuboctahedra that share corners with twelve equivalent NaBa12 cuboctahedra, edges with twenty-four equivalent BaBa8Na4 cuboctahedra, faces with six equivalent NaBa12 cuboctahedra, and faces with twelve equivalent BaBa8Na4 cuboctahedra. All Na–Ba bond lengths are 4.39 Å. Ba is bonded to four equivalent Na and eight equivalent Ba atoms to form BaBa8Na4 cuboctahedra that share corners with twelve equivalent BaBa8Na4 cuboctahedra, edges with eight equivalent NaBa12 cuboctahedra, edges with sixteen equivalent BaBa8Na4 cuboctahedra, faces with four equivalent NaBa12 cuboctahedra, and faces with fourteen equivalent BaBa8Na4 cuboctahedra. All Ba–Ba bond lengths are 4.39 Å.
DOI: 10.17188/1687636
title: Materials Data on MnZnPO5 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: 10.17188/1687637
title: Materials Data on KAgTeS3 by Materials Project

description: KAgTeS3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. K1+ is bonded to seven S2- atoms to form a mixture of distorted corner and edge-sharing KS7 pentagonal bipyramids. There are a spread of K–S bond distances ranging from 3.24–3.66 Å. Ag1+ is bonded in a see-saw-like geometry to four S2- atoms. There are a spread of Ag–S bond distances ranging from 2.53–2.70 Å. Te4+ is bonded in a distorted trigonal non-coplanar geometry to three S2- atoms. There are a spread of Te–S bond distances ranging from 2.38–2.40 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to two equivalent K1+, two equivalent Ag1+, and one Te4+ atom. In the second S2- site, S2- is bonded in a 4-coordinate geometry to two equivalent K1+, one Ag1+, and one Te4+ atom. In the third S2- site, S2- is bonded to three equivalent K1+, one Ag1+, and one Te4+ atom to form a mixture of distorted corner and edge-sharing SK3AgTe trigonal bipyramids.
DOI: 10.17188/1687638
title: Materials Data on Pr2(SiPt)3 by Materials Project

description: Pr2(PtSi)3 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Pr3+ is bonded to four equivalent Pr3+, one Pt+0.67-, and one Si+1.33- atom to form a mixture of distorted corner and edge-sharing PrPr4SiPt octahedra. The corner-sharing octahedral tilt angles are 0°. All Pr–Pr bond lengths are 2.82 Å. The Pr–Pt bond length is 2.86 Å. The Pr–Si bond length is 3.06 Å. There are two inequivalent Pt+0.67- sites. In the first Pt+0.67- site, Pt+0.67- is bonded in a distorted linear geometry to one Pr3+ and one Si+1.33- atom. The Pt–Si bond length is 2.37 Å. In the second Pt+0.67- site, Pt+0.67- is bonded in a distorted linear geometry to two equivalent Si+1.33- atoms. Both Pt–Si bond lengths are 2.35 Å. There are two inequivalent Si+1.33- sites. In the first Si+1.33- site, Si+1.33- is bonded in a distorted linear geometry to one Pr3+ and one Pt+0.67- atom. In the second Si+1.33- site, Si+1.33- is bonded in a linear geometry to two equivalent Pt+0.67- atoms.
DOI: 10.17188/1687639
title: Materials Data on U2TeSe by Materials Project

description: U2TeSe is Caswellsilverite structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. U is bonded to three equivalent Te and three equivalent Se atoms to form a mixture of edge and corner-sharing UTe3Se3 octahedra. The corner-sharing octahedral tilt angles are 0°. All U–Te bond lengths are 3.09 Å. All U–Se bond lengths are 2.87 Å. Te is bonded to six equivalent U atoms to form TeU6 octahedra that share corners with six equivalent SeU6 octahedra, edges with six equivalent TeU6 octahedra, and edges with six equivalent SeU6 octahedra. The corner-sharing octahedral tilt angles are 6°. Se is bonded to six equivalent U atoms to form SeU6 octahedra that share corners with six equivalent TeU6 octahedra, edges with six equivalent TeU6 octahedra, and edges with six equivalent SeU6 octahedra. The corner-sharing octahedral tilt angles are 6°.
DOI: 10.17188/1687641
title: Materials Data on Bi2Ir by Materials Project

description: IrBi2 is Marcasite-like structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ir is bonded to six Bi atoms to form a mixture of corner and edge-sharing IrBi6 octahedra. The corner-sharing octahedra tilt angles range from 49–58°. There are a spread of Ir–Bi bond distances ranging from 2.73–2.81 Å. There are two inequivalent Bi sites. In the first Bi site, Bi is bonded in a 4-coordinate geometry to three equivalent Ir atoms. In the second Bi site, Bi is bonded in a 4-coordinate geometry to three equivalent Ir atoms.
DOI: 10.17188/1687642
title: Materials Data on Mg4FeO5 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: 10.17188/1687643
title: Materials Data on Eu2(MoO4)3 by Materials Project

description: Eu2(MoO4)3 crystallizes in the orthorhombic Pba2 space group. The structure is three-dimensional. there are two inequivalent Eu3+ sites. In the first Eu3+ site, Eu3+ is bonded to seven O2- atoms to form distorted EuO7 pentagonal bipyramids that share corners with seven MoO4 tetrahedra and an edgeedge with one EuO7 pentagonal bipyramid. There are a spread of Eu–O bond distances ranging from 2.31–2.51 Å. In the second Eu3+ site, Eu3+ is bonded to seven O2- atoms to form distorted EuO7 pentagonal bipyramids that share corners with seven MoO4 tetrahedra and an edgeedge with one EuO7 pentagonal bipyramid. There are a spread of Eu–O bond distances ranging from 2.29–2.50 Å. There are three inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with five EuO7 pentagonal bipyramids. There are a spread of Mo–O bond distances ranging from 1.78–1.83 Å. In the second Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with five EuO7 pentagonal bipyramids. There are a spread of Mo–O bond distances ranging from 1.78–1.83 Å. In the third Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with four EuO7 pentagonal bipyramids. All Mo–O bond lengths are 1.79 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to one Eu3+ and one Mo6+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Eu3+ and one Mo6+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Eu3+ and one Mo6+ atom. In the fourth O2- site, O2- is bonded in a linear geometry to one Eu3+ and one Mo6+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Eu3+ and one Mo6+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one Eu3+ and one Mo6+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Eu3+ and one Mo6+ atom. In the eighth O2- site, O2- is bonded in a linear geometry to one Eu3+ and one Mo6+ atom. In the ninth O2- site, O2- is bonded in a bent 150 degrees geometry to one Eu3+ and one Mo6+ atom. In the tenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Eu3+ and one Mo6+ atom. In the eleventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Eu3+ and one Mo6+ atom. In the twelfth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Eu3+ and one Mo6+ atom.
DOI: 10.17188/1687644
title: Materials Data on TbHoIn2 by Materials Project

description: HoTbIn2 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ho is bonded in a body-centered cubic geometry to eight equivalent In atoms. All Ho–In bond lengths are 3.27 Å. Tb is bonded in a body-centered cubic geometry to eight equivalent In atoms. All Tb–In bond lengths are 3.27 Å. In is bonded in a body-centered cubic geometry to four equivalent Ho and four equivalent Tb atoms.
DOI: 10.17188/1687647
title: Materials Data on CaH18Br2O9 by Materials Project

description: Ca(H2O)8H2O(Br)2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of eight hydrobromic acid molecules, four water molecules, and four Ca(H2O)8 clusters. In each Ca(H2O)8 cluster, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.41–2.62 Å. There are sixteen 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 0.99 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. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 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. In the fifth 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 sixth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the eighth 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 ninth 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 tenth 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 eleventh 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 twelfth 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 thirteenth 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 fourteenth 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 fifteenth 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 sixteenth 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 eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to one Ca2+ and two H1+ atoms. In the second O2- site, O2- is bonded in a water-like geometry to one Ca2+ and two H1+ atoms. In the third O2- site, O2- is bonded in a water-like geometry to one Ca2+ and two H1+ atoms. In the fourth O2- site, O2- is bonded in a water-like geometry to one Ca2+ and two H1+ atoms. In the fifth O2- site, O2- is bonded in a water-like geometry to one Ca2+ and two H1+ atoms. In the sixth O2- site, O2- is bonded in a distorted water-like geometry to one Ca2+ and two H1+ atoms. In the seventh O2- site, O2- is bonded in a water-like geometry to one Ca2+ and two H1+ atoms. In the eighth O2- site, O2- is bonded in a distorted water-like geometry to one Ca2+ and two H1+ atoms.
DOI: 10.17188/1687648
title: Materials Data on ZrZnCu2 by Materials Project

description: ZrCu2Zn is Heusler-like structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Zr is bonded in a distorted body-centered cubic geometry to eight equivalent Cu atoms. All Zr–Cu bond lengths are 2.87 Å. Cu is bonded in a distorted body-centered cubic geometry to four equivalent Zr and four equivalent Zn atoms. All Cu–Zn bond lengths are 2.59 Å. Zn is bonded in a body-centered cubic geometry to eight equivalent Cu atoms.
DOI: 10.17188/1687649
title: Materials Data on Nd7Pt3 by Materials Project

description: Nd7Pt3 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. there are five inequivalent Nd sites. In the first Nd site, Nd is bonded in a 3-coordinate geometry to three Pt atoms. All Nd–Pt bond lengths are 2.96 Å. In the second Nd site, Nd is bonded in a 3-coordinate geometry to three Pt atoms. There are two shorter (2.97 Å) and one longer (3.08 Å) Nd–Pt bond lengths. In the third Nd site, Nd is bonded in a 3-coordinate geometry to three Pt atoms. There are a spread of Nd–Pt bond distances ranging from 2.97–3.07 Å. In the fourth Nd site, Nd is bonded in a distorted water-like geometry to two equivalent Pt atoms. Both Nd–Pt bond lengths are 2.93 Å. In the fifth Nd site, Nd is bonded in a distorted water-like geometry to two Pt atoms. There are one shorter (2.93 Å) and one longer (2.94 Å) Nd–Pt bond lengths. There are two inequivalent Pt sites. In the first Pt site, Pt is bonded in a 6-coordinate geometry to six Nd atoms. In the second Pt site, Pt is bonded in a 6-coordinate geometry to six Nd atoms.
DOI: 10.17188/1687650
title: Materials Data on MgH12C4(S2O3)2 by Materials Project

description: Mg(H2O)6(SC1)4 crystallizes in the monoclinic C2/c space group. The structure is zero-dimensional and consists of four magnesium;hexahydrate molecules and sixteen methanethiol molecules.
DOI: 10.17188/1687651
title: Materials Data on NaLa(GaS2)4 by Materials Project

description: NaLa(GaS2)4 crystallizes in the orthorhombic Fddd space group. The structure is three-dimensional. Na1+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Na–S bond distances ranging from 3.07–3.20 Å. 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 four shorter (3.02 Å) and four longer (3.05 Å) La–S bond lengths. In the second La3+ site, La3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are four shorter (3.03 Å) and four longer (3.05 Å) La–S bond lengths. There are two inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to four S2- atoms to form a mixture of edge and corner-sharing GaS4 tetrahedra. There are one shorter (2.27 Å) and three longer (2.32 Å) Ga–S bond lengths. In the second Ga3+ site, Ga3+ is bonded to four S2- atoms to form a mixture of edge and corner-sharing GaS4 tetrahedra. There are a spread of Ga–S bond distances ranging from 2.28–2.33 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded to one Na1+, one La3+, and two Ga3+ atoms to form a mixture of distorted edge and corner-sharing SNaLaGa2 trigonal pyramids. In the second S2- site, S2- is bonded in a 4-coordinate geometry to one Na1+, one La3+, and two Ga3+ atoms. In the third S2- site, S2- is bonded in a 4-coordinate geometry to one Na1+, one La3+, and two equivalent Ga3+ atoms. In the fourth S2- site, S2- is bonded in a 4-coordinate geometry to one Na1+, one La3+, and two equivalent Ga3+ atoms.
DOI: 10.17188/1687652
title: Materials Data on NbFeSi by Materials Project

description: NbFeSi crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Nb2+ is bonded to five equivalent Si4- atoms to form NbSi5 trigonal bipyramids that share corners with eight equivalent FeSi4 tetrahedra, corners with eight equivalent NbSi5 trigonal bipyramids, edges with six equivalent FeSi4 tetrahedra, and edges with six equivalent NbSi5 trigonal bipyramids. There are four shorter (2.64 Å) and one longer (2.66 Å) Nb–Si bond lengths. Fe2+ is bonded to four equivalent Si4- atoms to form FeSi4 tetrahedra that share corners with eight equivalent FeSi4 tetrahedra, corners with eight equivalent NbSi5 trigonal bipyramids, edges with two equivalent FeSi4 tetrahedra, and edges with six equivalent NbSi5 trigonal bipyramids. There are a spread of Fe–Si bond distances ranging from 2.32–2.41 Å. Si4- is bonded in a 9-coordinate geometry to five equivalent Nb2+ and four equivalent Fe2+ atoms.
DOI: 10.17188/1687653
title: Materials Data on TiS by Materials Project

description: TiS is alpha carbon monoxide-like structured and crystallizes in the orthorhombic Pmmn space group. The structure is zero-dimensional and consists of two TiS clusters. Ti2+ is bonded in a single-bond geometry to one S2- atom. The Ti–S bond length is 2.08 Å. S2- is bonded in a single-bond geometry to one Ti2+ atom.
DOI: 10.17188/1687655
title: Materials Data on KAu(CN)2 by Materials Project

description: KAu(CN)2 crystallizes in the trigonal R-3 space group. The structure is two-dimensional and consists of three potassium molecules and three K2Au3(CN)6 sheets oriented in the (0, 0, 1) direction. In each K2Au3(CN)6 sheet, K1+ is bonded in a 6-coordinate geometry to three equivalent Au1- and three equivalent N3- atoms. All K–Au bond lengths are 3.19 Å. All K–N bond lengths are 3.10 Å. Au1- is bonded in a linear geometry to two equivalent K1+ atoms. C3+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.17 Å. N3- is bonded in a distorted single-bond geometry to one K1+ and one C3+ atom.
DOI: 10.17188/1687656
title: Materials Data on CrAgSnS4 by Materials Project

description: CrAgSnS4 is Spinel-derived structured and crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Cr3+ is bonded to six S2- atoms to form CrS6 octahedra that share corners with six equivalent AgS4 tetrahedra, edges with two equivalent CrS6 octahedra, and edges with four equivalent SnS6 octahedra. There are two shorter (2.42 Å) and four longer (2.45 Å) Cr–S bond lengths. Ag1+ is bonded to four S2- atoms to form AgS4 tetrahedra that share corners with six equivalent CrS6 octahedra and corners with six equivalent SnS6 octahedra. The corner-sharing octahedra tilt angles range from 51–66°. All Ag–S bond lengths are 2.51 Å. Sn4+ is bonded to six S2- atoms to form SnS6 octahedra that share corners with six equivalent AgS4 tetrahedra, edges with two equivalent SnS6 octahedra, and edges with four equivalent CrS6 octahedra. There are two shorter (2.59 Å) and four longer (2.60 Å) Sn–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to one Cr3+, one Ag1+, and two equivalent Sn4+ atoms. In the second S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Cr3+, one Ag1+, and one Sn4+ atom.
DOI: 10.17188/1687657
title: Materials Data on Li(NdSi)2 by Materials Project

description: Li(NdSi)2 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. Li is bonded in a distorted square co-planar geometry to four equivalent Si atoms. All Li–Si bond lengths are 3.00 Å. Nd is bonded in a 6-coordinate geometry to six equivalent Si atoms. There are two shorter (3.03 Å) and four longer (3.11 Å) Nd–Si bond lengths. Si is bonded in a 9-coordinate geometry to two equivalent Li, six equivalent Nd, and one Si atom. The Si–Si bond length is 2.41 Å.
DOI: 10.17188/1687658
title: Materials Data on LiFeP2O7 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: 10.17188/1687660
title: Materials Data on NdMnO3 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: 10.17188/1687661
title: Materials Data on CaZn2(PO5)2 by Materials Project

description: CaZn2(PO5)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ca is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.26–2.94 Å. There are two inequivalent Zn sites. In the first Zn site, Zn is bonded to four O atoms to form ZnO4 tetrahedra that share corners with two equivalent ZnO4 tetrahedra and corners with four PO4 tetrahedra. There are a spread of Zn–O bond distances ranging from 1.95–2.00 Å. In the second Zn site, Zn is bonded to four O atoms to form ZnO4 tetrahedra that share corners with two equivalent ZnO4 tetrahedra and corners with four PO4 tetrahedra. There are a spread of Zn–O bond distances ranging from 1.95–2.01 Å. There are two inequivalent P sites. In the first P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with four ZnO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.53–1.59 Å. In the second P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with four ZnO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.53–1.59 Å. There are ten inequivalent O sites. In the first O site, O is bonded in a distorted bent 120 degrees geometry to one Ca, one Zn, and one P atom. In the second O site, O is bonded in a distorted bent 120 degrees geometry to one Ca, one Zn, and one P atom. In the third O site, O is bonded in a distorted bent 120 degrees geometry to one Zn and one P atom. In the fourth O site, O is bonded in a distorted bent 120 degrees geometry to one Zn and one P atom. In the fifth O site, O is bonded in a distorted bent 120 degrees geometry to one Ca and one O atom. The O–O bond length is 1.23 Å. In the sixth O site, O is bonded in a distorted bent 120 degrees geometry to one Ca and one O atom. The O–O bond length is 1.23 Å. In the seventh O site, O is bonded in a trigonal planar geometry to two Zn and one P atom. In the eighth O site, O is bonded in a trigonal planar geometry to two Zn and one P atom. In the ninth O site, O is bonded in a 3-coordinate geometry to two equivalent Ca and one P atom. In the tenth O site, O is bonded in a 3-coordinate geometry to two equivalent Ca and one P atom.
DOI: 10.17188/1687662
title: Materials Data on Li4Mn3Nb3(SbO8)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: 10.17188/1687663
title: Materials Data on LiCoPO4 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: 10.17188/1687664
title: Materials Data on K3GaBr6 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: 10.17188/1687665
title: Materials Data on MnBiO3 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