cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1695467
title: Materials Data on V2Bi4O11 by Materials Project

description: Bi4V2O11 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent V5+ sites. In the first V5+ site, V5+ is bonded to four O2- atoms to form corner-sharing VO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.65–1.83 Å. In the second V5+ site, V5+ is bonded to four O2- atoms to form corner-sharing VO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.65–1.82 Å. There are four inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 5-coordinate geometry to eight O2- atoms. There are a spread of Bi–O bond distances ranging from 2.19–3.14 Å. In the second Bi3+ site, Bi3+ is bonded in a 5-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.16–2.95 Å. In the third Bi3+ site, Bi3+ is bonded in a 5-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.16–2.98 Å. In the fourth Bi3+ site, Bi3+ is bonded in a 5-coordinate geometry to eight O2- atoms. There are a spread of Bi–O bond distances ranging from 2.18–3.16 Å. There are eleven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to four Bi3+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to four Bi3+ atoms. In the third O2- site, O2- is bonded in a single-bond geometry to one V5+ and two Bi3+ atoms. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one V5+ and two Bi3+ atoms. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one V5+ and two Bi3+ atoms. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to four Bi3+ atoms. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to four Bi3+ atoms. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to two V5+ atoms. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to one V5+ and two Bi3+ atoms. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to one V5+ and two Bi3+ atoms. In the eleventh O2- site, O2- is bonded in a single-bond geometry to one V5+ and two Bi3+ atoms.
DOI: 10.17188/1695468
title: Materials Data on V3Si2Mo3 by Materials Project

description: V3Mo3Si2 crystallizes in the trigonal R32 space group. The structure is three-dimensional. V is bonded in a 2-coordinate geometry to two equivalent Mo and four equivalent Si atoms. Both V–Mo bond lengths are 2.40 Å. There are two shorter (2.66 Å) and two longer (2.70 Å) V–Si bond lengths. Mo is bonded in a 2-coordinate geometry to two equivalent V and four equivalent Si atoms. There are two shorter (2.67 Å) and two longer (2.73 Å) Mo–Si bond lengths. Si is bonded to six equivalent V and six equivalent Mo atoms to form a mixture of edge and face-sharing SiV6Mo6 cuboctahedra.
DOI: 10.17188/1695469
title: Materials Data on AcEu3 by Materials Project

description: AcEu3 is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Ac is bonded to twelve equivalent Eu atoms to form AcEu12 cuboctahedra that share corners with six equivalent AcEu12 cuboctahedra, corners with twelve equivalent EuAc4Eu8 cuboctahedra, edges with eighteen equivalent EuAc4Eu8 cuboctahedra, faces with eight equivalent AcEu12 cuboctahedra, and faces with twelve equivalent EuAc4Eu8 cuboctahedra. There are six shorter (3.96 Å) and six longer (4.00 Å) Ac–Eu bond lengths. Eu is bonded to four equivalent Ac and eight equivalent Eu atoms to form EuAc4Eu8 cuboctahedra that share corners with four equivalent AcEu12 cuboctahedra, corners with fourteen equivalent EuAc4Eu8 cuboctahedra, edges with six equivalent AcEu12 cuboctahedra, edges with twelve equivalent EuAc4Eu8 cuboctahedra, faces with four equivalent AcEu12 cuboctahedra, and faces with sixteen equivalent EuAc4Eu8 cuboctahedra. There are a spread of Eu–Eu bond distances ranging from 3.97–4.02 Å.
DOI: 10.17188/1695470
title: Materials Data on CoH8(CO4)2 by Materials Project

description: CoH4(CO3)2(H2O)2 crystallizes in the triclinic P-1 space group. The structure is one-dimensional and consists of six water molecules and one CoH4(CO3)2 ribbon oriented in the (0, -1, 1) direction. In the CoH4(CO3)2 ribbon, there are two inequivalent Co2+ sites. In the first Co2+ site, Co2+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Co–O bond distances ranging from 2.08–2.12 Å. In the second Co2+ site, Co2+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Co–O bond distances ranging from 2.03–2.16 Å. There are three inequivalent C3+ sites. In the first C3+ site, C3+ is bonded in a bent 120 degrees geometry to two O2- atoms. Both C–O bond lengths are 1.27 Å. In the second C3+ site, C3+ is bonded in a bent 120 degrees geometry to two O2- atoms. Both C–O bond lengths are 1.27 Å. In the third C3+ site, C3+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.26 Å) and one longer (1.27 Å) C–O bond length. There are six 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 0.99 Å. In the fifth H1+ site, H1+ is bonded in a distorted single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Co2+ and one C3+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Co2+ and one C3+ atom. In the third O2- site, O2- is bonded in a distorted water-like geometry to one Co2+ and one C3+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Co2+ and one C3+ atom. In the fifth O2- site, O2- is bonded in a distorted water-like geometry to one Co2+ and one C3+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Co2+ and one C3+ atom. In the seventh O2- site, O2- is bonded in a distorted water-like geometry to one Co2+ and two H1+ atoms. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Co2+ and two H1+ atoms. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Co2+ and two H1+ atoms.
DOI: 10.17188/1695471
title: Materials Data on BC6BrNF5 by Materials Project

description: BCNBr(CF)5 crystallizes in the monoclinic C2/c space group. The structure is zero-dimensional and consists of four 703-85-5 molecules and sixty fluoromethane molecules.
DOI: 10.17188/1695472
title: Materials Data on Li4MnF7 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: 10.17188/1695473
title: Materials Data on Ba2MnNbO6 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: 10.17188/1695474
title: Materials Data on Ba2Mn2AlTlO7 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: 10.17188/1695476
title: Materials Data on LiDy2Rh by Materials Project

description: LiDy2Rh 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 eight equivalent Dy atoms. All Li–Dy bond lengths are 3.02 Å. Dy is bonded in a body-centered cubic geometry to four equivalent Li and four equivalent Rh atoms. All Dy–Rh bond lengths are 3.02 Å. Rh is bonded in a body-centered cubic geometry to eight equivalent Dy atoms.
DOI: 10.17188/1695478
title: Materials Data on Yb5Ir3 by Materials Project

description: Yb5Ir3 crystallizes in the tetragonal P4/ncc space group. The structure is three-dimensional. there are two inequivalent Yb sites. In the first Yb site, Yb is bonded to five Ir atoms to form distorted YbIr5 trigonal bipyramids that share corners with four equivalent YbIr4 tetrahedra, corners with eleven equivalent YbIr5 trigonal bipyramids, an edgeedge with one YbIr4 tetrahedra, edges with six equivalent YbIr5 trigonal bipyramids, and faces with two equivalent YbIr5 trigonal bipyramids. There are a spread of Yb–Ir bond distances ranging from 2.88–3.08 Å. In the second Yb site, Yb is bonded to four equivalent Ir atoms to form YbIr4 tetrahedra that share corners with sixteen equivalent YbIr5 trigonal bipyramids, edges with two equivalent YbIr4 tetrahedra, and edges with four equivalent YbIr5 trigonal bipyramids. All Yb–Ir bond lengths are 2.82 Å. There are two inequivalent Ir sites. In the first Ir site, Ir is bonded in a 8-coordinate geometry to eight Yb atoms. In the second Ir site, Ir is bonded in a 8-coordinate geometry to eight equivalent Yb atoms.
DOI: 10.17188/1695479
title: Materials Data on Li2CdPt by Materials Project

description: Li2PtCd 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 Pt and four equivalent Cd atoms. All Li–Pt bond lengths are 2.69 Å. All Li–Cd bond lengths are 2.69 Å. Pt is bonded in a body-centered cubic geometry to eight equivalent Li atoms. Cd is bonded in a distorted body-centered cubic geometry to eight equivalent Li atoms.
DOI: 10.17188/1695480
title: Materials Data on MgFe2O3 by Materials Project

description: MgOFe2O2 is Caswellsilverite-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with four equivalent MgO6 octahedra, edges with four equivalent MgO6 octahedra, and edges with eight equivalent FeO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.08 Å) and four longer (2.23 Å) Mg–O bond lengths. Fe2+ is bonded to six O2- atoms to form FeO6 octahedra that share a cornercorner with one MgO6 octahedra, corners with five equivalent FeO6 octahedra, edges with four equivalent MgO6 octahedra, and edges with eight equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Fe–O bond distances ranging from 2.11–2.23 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Mg2+ and two equivalent Fe2+ atoms to form a mixture of edge and corner-sharing OMg4Fe2 octahedra. The corner-sharing octahedral tilt angles are 0°. Both O–Fe bond lengths are 2.12 Å. In the second O2- site, O2- is bonded to one Mg2+ and five equivalent Fe2+ atoms to form a mixture of edge and corner-sharing OMgFe5 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. In the third O2- site, O2- is bonded to four equivalent Mg2+ and two equivalent Fe2+ atoms to form a mixture of edge and corner-sharing OMg4Fe2 octahedra. The corner-sharing octahedral tilt angles are 0°. All O–Mg bond lengths are 2.23 Å.
DOI: 10.17188/1695481
title: Materials Data on SrLaMnO3 by Materials Project

description: SrLaMnO3 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. Sr2+ is bonded to seven O2- atoms to form a mixture of distorted edge, face, and corner-sharing SrO7 pentagonal bipyramids. There are a spread of Sr–O bond distances ranging from 2.46–2.74 Å. La2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of La–O bond distances ranging from 2.36–2.74 Å. Mn2+ is bonded in a square co-planar geometry to four O2- atoms. There are a spread of Mn–O bond distances ranging from 1.99–2.32 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to one Sr2+, four equivalent La2+, and one Mn2+ atom to form OSrLa4Mn octahedra that share corners with eleven OSr2La2Mn2 octahedra, edges with eight OSrLa4Mn octahedra, and faces with two equivalent OSr2La2Mn2 octahedra. The corner-sharing octahedra tilt angles range from 3–58°. In the second O2- site, O2- is bonded to four equivalent Sr2+, one La2+, and one Mn2+ atom to form distorted OSr4LaMn octahedra that share corners with eleven OSr2La2Mn2 octahedra, edges with eight OSrLa4Mn octahedra, and faces with two equivalent OSr2La2Mn2 octahedra. The corner-sharing octahedra tilt angles range from 3–57°. In the third O2- site, O2- is bonded to two equivalent Sr2+, two equivalent La2+, and two equivalent Mn2+ atoms to form distorted OSr2La2Mn2 octahedra that share corners with fourteen OSr2La2Mn2 octahedra, edges with two equivalent OSr2La2Mn2 octahedra, and faces with four OSrLa4Mn octahedra. The corner-sharing octahedra tilt angles range from 9–58°.
DOI: 10.17188/1695482
title: Materials Data on Na3SbI6 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: 10.17188/1695483
title: Materials Data on TiO2 by Materials Project

description: TiO2 crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. there are two inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are three shorter (1.99 Å) and six longer (2.26 Å) Ti–O bond lengths. In the second Ti4+ site, Ti4+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are six shorter (2.10 Å) and three longer (2.12 Å) Ti–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to four Ti4+ atoms to form a mixture of distorted edge and corner-sharing OTi4 tetrahedra. In the second O2- site, O2- is bonded in a 5-coordinate geometry to five Ti4+ atoms.
DOI: 10.17188/1695484
title: Materials Data on HgCN2Cl2O by Materials Project

description: HgCl2HgCN2OCl2N2CO crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two mercuric chloride molecules, one HgCN2OCl2 cluster, and two N2CO clusters. In the HgCN2OCl2 cluster, Hg2+ is bonded in a 2-coordinate geometry to two equivalent O2- and two Cl1- atoms. There are one shorter (2.92 Å) and one longer (3.03 Å) Hg–O bond lengths. Both Hg–Cl bond lengths are 2.31 Å. C4+ is bonded in a 1-coordinate geometry to two N1- and one O2- atom. Both C–N bond lengths are 1.39 Å. The C–O bond length is 1.21 Å. There are two inequivalent N1- sites. In the first N1- site, N1- is bonded in a 1-coordinate geometry to one C4+ and one N1- atom. The N–N bond length is 1.33 Å. In the second N1- site, N1- is bonded in a 1-coordinate geometry to one C4+ and one N1- atom. O2- is bonded in a distorted single-bond geometry to two equivalent Hg2+ and one C4+ atom. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Hg2+ atom. In the second Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Hg2+ atom. In each N2CO cluster, C4+ is bonded in a 1-coordinate geometry to two N1- and one O2- atom. Both C–N bond lengths are 1.39 Å. The C–O bond length is 1.21 Å. There are two inequivalent N1- sites. In the first N1- site, N1- is bonded in a 1-coordinate geometry to one C4+ and one N1- atom. The N–N bond length is 1.33 Å. In the second N1- site, N1- is bonded in a 1-coordinate geometry to one C4+ and one N1- atom. O2- is bonded in a distorted single-bond geometry to one C4+ atom.
DOI: 10.17188/1695772
title: Materials Data on Ca3Mg4Zn11 by Materials Project

description: Ca3Mg4Zn11 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Ca is bonded in a 11-coordinate geometry to five Mg and ten Zn atoms. There are one shorter (3.23 Å) and four longer (3.40 Å) Ca–Mg bond lengths. There are a spread of Ca–Zn bond distances ranging from 3.23–3.36 Å. There are two inequivalent Mg sites. In the first Mg site, Mg is bonded in a 9-coordinate geometry to three equivalent Ca and six equivalent Zn atoms. All Mg–Zn bond lengths are 2.92 Å. In the second Mg site, Mg is bonded in a 12-coordinate geometry to four equivalent Ca and eight Zn atoms. There are a spread of Mg–Zn bond distances ranging from 2.62–2.92 Å. There are three inequivalent Zn sites. In the first Zn site, Zn is bonded in a 12-coordinate geometry to three equivalent Ca, three Mg, and six Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.93–3.02 Å. In the second Zn site, Zn is bonded in a distorted bent 120 degrees geometry to two equivalent Ca, two equivalent Mg, and six Zn atoms. Both Zn–Zn bond lengths are 2.73 Å. In the third Zn site, Zn is bonded in a 3-coordinate geometry to three equivalent Ca, three equivalent Mg, and six Zn atoms.
DOI: 10.17188/1695773
title: Materials Data on DyTeAs by Materials Project

description: DyAsTe crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Dy3+ is bonded in a 9-coordinate geometry to four equivalent As1- and five equivalent Te2- atoms. There are a spread of Dy–As bond distances ranging from 3.01–3.16 Å. There are a spread of Dy–Te bond distances ranging from 3.12–3.24 Å. As1- is bonded in a 6-coordinate geometry to four equivalent Dy3+ and two equivalent As1- atoms. Both As–As bond lengths are 2.63 Å. Te2- is bonded in a 5-coordinate geometry to five equivalent Dy3+ atoms.
DOI: 10.17188/1695774
title: Materials Data on YbCu4Ag by Materials Project

description: YbAgCu4 crystallizes in the cubic F-43m space group. The structure is three-dimensional. Yb is bonded in a 12-coordinate geometry to four equivalent Ag and twelve equivalent Cu atoms. All Yb–Ag bond lengths are 3.07 Å. All Yb–Cu bond lengths are 2.94 Å. Ag is bonded in a 4-coordinate geometry to four equivalent Yb and twelve equivalent Cu atoms. All Ag–Cu bond lengths are 2.94 Å. Cu is bonded to three equivalent Yb, three equivalent Ag, and six equivalent Cu atoms to form a mixture of edge, face, and corner-sharing CuYb3Cu6Ag3 cuboctahedra. There are three shorter (2.50 Å) and three longer (2.52 Å) Cu–Cu bond lengths.
DOI: 10.17188/1695775
title: Materials Data on Zr2NbPt by Materials Project

description: Zr2NbPt crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two Zr2NbPt ribbons oriented in the (1, 0, 0) direction. Zr is bonded in a linear geometry to one Nb and one Pt atom. The Zr–Nb bond length is 2.35 Å. The Zr–Pt bond length is 2.44 Å. Nb is bonded in a linear geometry to two equivalent Zr atoms. Pt is bonded in a linear geometry to two equivalent Zr atoms.
DOI: 10.17188/1695776
title: Materials Data on CuP(HO)5 by Materials Project

description: CuP(HO)5 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of one CuP(HO)5 sheet oriented in the (1, 0, 0) direction. Cu2+ is bonded to five O2- atoms to form distorted CuO5 trigonal bipyramids that share corners with three equivalent PHO3 tetrahedra. There are a spread of Cu–O bond distances ranging from 1.96–2.27 Å. P5+ is bonded to one H+0.60+ and three O2- atoms to form distorted PHO3 tetrahedra that share corners with three equivalent CuO5 trigonal bipyramids. The P–H bond length is 1.41 Å. There are a spread of P–O bond distances ranging from 1.53–1.56 Å. There are five inequivalent H+0.60+ sites. In the first H+0.60+ site, H+0.60+ is bonded in a single-bond geometry to one P5+ atom. In the second H+0.60+ site, H+0.60+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.66 Å) H–O bond length. In the third H+0.60+ site, H+0.60+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the fourth H+0.60+ site, H+0.60+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the fifth H+0.60+ site, H+0.60+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cu2+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cu2+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted water-like geometry to one Cu2+ and two H+0.60+ atoms. In the fourth O2- site, O2- is bonded in a distorted water-like geometry to one Cu2+ and two H+0.60+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Cu2+, one P5+, and one H+0.60+ atom.
DOI: 10.17188/1695778
title: Materials Data on Ho2CdCu2 by Materials Project

description: Ho2Cu2Cd crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. Ho is bonded in a 6-coordinate geometry to six equivalent Cu and four equivalent Cd atoms. There are two shorter (2.86 Å) and four longer (2.91 Å) Ho–Cu bond lengths. All Ho–Cd bond lengths are 3.33 Å. Cu is bonded in a 9-coordinate geometry to six equivalent Ho, one Cu, and two equivalent Cd atoms. The Cu–Cu bond length is 2.51 Å. Both Cu–Cd bond lengths are 3.04 Å. Cd is bonded to eight equivalent Ho and four equivalent Cu atoms to form a mixture of corner and face-sharing CdHo8Cu4 cuboctahedra.
DOI: 10.17188/1695780
title: Materials Data on Hf8Mg(N2O)4 by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1695781
title: Materials Data on Li2TiFeO4 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: 10.17188/1695782
title: Materials Data on Fe4OF7 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: 10.17188/1695784
title: Materials Data on Zn3Bi3N5 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