cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1720807
title: Materials Data on KUHSO7 by Materials Project

description: KUHSO7 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. K1+ is bonded in a 4-coordinate geometry to one H1+ and nine O2- atoms. The K–H bond length is 3.00 Å. There are a spread of K–O bond distances ranging from 2.75–3.24 Å. U6+ is bonded to seven O2- atoms to form distorted UO7 pentagonal bipyramids that share corners with two equivalent UO7 pentagonal bipyramids and corners with three equivalent SO4 tetrahedra. There are a spread of U–O bond distances ranging from 1.80–2.47 Å. H1+ is bonded in a single-bond geometry to one K1+ and one O2- atom. The H–O bond length is 0.99 Å. S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with three equivalent UO7 pentagonal bipyramids. There is one shorter (1.46 Å) and three longer (1.50 Å) S–O bond length. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, two equivalent U6+, and one H1+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, one U6+, and one S6+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one K1+ and one U6+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one K1+ and one U6+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, one U6+, and one S6+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+ and one S6+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+, one U6+, and one S6+ atom.
DOI: 10.17188/1720808
title: Materials Data on Ho(BRu)2 by Materials Project

description: Ho(RuB)2 crystallizes in the tetragonal I4_1/acd space group. The structure is three-dimensional. Ho is bonded in a 2-coordinate geometry to two equivalent Ru and two equivalent B atoms. Both Ho–Ru bond lengths are 2.85 Å. Both Ho–B bond lengths are 2.45 Å. Ru is bonded in a 5-coordinate geometry to one Ho, two equivalent Ru, and two equivalent B atoms. Both Ru–Ru bond lengths are 2.41 Å. There are one shorter (2.02 Å) and one longer (2.19 Å) Ru–B bond lengths. B is bonded in a 5-coordinate geometry to one Ho, two equivalent Ru, and two equivalent B atoms. There is one shorter (1.64 Å) and one longer (1.78 Å) B–B bond length.
DOI: 10.17188/1720809
title: Materials Data on NaCoCu3Se4 by Materials Project

description: NaCoCu3Se4 crystallizes in the cubic P-43m space group. The structure is three-dimensional. Na1+ is bonded to four equivalent Se2- atoms to form NaSe4 tetrahedra that share corners with four equivalent CoSe4 tetrahedra and corners with twelve equivalent CuSe4 tetrahedra. All Na–Se bond lengths are 2.72 Å. Co2+ is bonded to four equivalent Se2- atoms to form CoSe4 tetrahedra that share corners with four equivalent NaSe4 tetrahedra and edges with six equivalent CuSe4 tetrahedra. All Co–Se bond lengths are 2.33 Å. Cu+1.67+ is bonded to four equivalent Se2- atoms to form CuSe4 tetrahedra that share corners with four equivalent NaSe4 tetrahedra, corners with eight equivalent CuSe4 tetrahedra, and edges with two equivalent CoSe4 tetrahedra. All Cu–Se bond lengths are 2.46 Å. Se2- is bonded to one Na1+, one Co2+, and three equivalent Cu+1.67+ atoms to form a mixture of distorted edge and corner-sharing SeNaCoCu3 trigonal bipyramids.
DOI: 10.17188/1720811
title: Materials Data on BiC2O5 by Materials Project

description: C2BiO5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. C+3.50+ is bonded in a bent 120 degrees geometry to two O2- atoms. Both C–O bond lengths are 1.26 Å. Bi3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.08–2.51 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Bi3+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one C+3.50+ and one Bi3+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one C+3.50+ and one Bi3+ atom.
DOI: 10.17188/1720812
title: Materials Data on TbPd2 by Materials Project

description: TbPd2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Tb is bonded to eight equivalent Pd atoms to form distorted edge-sharing TbPd8 hexagonal bipyramids. All Tb–Pd bond lengths are 2.90 Å. Pd is bonded in a 8-coordinate geometry to four equivalent Tb and four equivalent Pd atoms. All Pd–Pd bond lengths are 2.80 Å.
DOI: 10.17188/1720813
title: Materials Data on SrF2 by Materials Project

description: SrF2 is Baddeleyite-like structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Sr2+ is bonded to seven F1- atoms to form a mixture of distorted edge and corner-sharing SrF7 hexagonal pyramids. There are a spread of Sr–F bond distances ranging from 2.44–2.62 Å. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded to four equivalent Sr2+ atoms to form a mixture of edge and corner-sharing FSr4 tetrahedra. In the second F1- site, F1- is bonded in a trigonal non-coplanar geometry to three equivalent Sr2+ atoms.
DOI: 10.17188/1720814
title: Materials Data on CrCu2N3 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: 10.17188/1720815
title: Materials Data on HfCrAgS4 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: 10.17188/1720816
title: Materials Data on Pr2(CuSn)3 by Materials Project

description: Pr2(CuSn)3 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Pr is bonded to four equivalent Pr, one Cu, and one Sn atom to form distorted PrPr4CuSn octahedra that share a cornercorner with one CuCu4Sn2 octahedra, a cornercorner with one SnCu2Sn4 octahedra, corners with four equivalent PrPr4CuSn octahedra, edges with four equivalent PrPr4CuSn octahedra, edges with four equivalent CuPrCu4Sn octahedra, and edges with four equivalent SnPrCuSn4 octahedra. The corner-sharing octahedral tilt angles are 0°. All Pr–Pr bond lengths are 3.02 Å. The Pr–Cu bond length is 2.88 Å. The Pr–Sn bond length is 3.32 Å. There are two inequivalent Cu sites. In the first Cu site, Cu is bonded to one Pr, four equivalent Cu, and one Sn atom to form distorted CuPrCu4Sn octahedra that share a cornercorner with one SnPrCuSn4 octahedra, corners with five equivalent CuPrCu4Sn octahedra, edges with four equivalent PrPr4CuSn octahedra, edges with four equivalent CuPrCu4Sn octahedra, and edges with four equivalent SnCu2Sn4 octahedra. The corner-sharing octahedral tilt angles are 0°. All Cu–Cu bond lengths are 3.02 Å. The Cu–Sn bond length is 2.66 Å. In the second Cu site, Cu is bonded to four equivalent Cu and two equivalent Sn atoms to form distorted CuCu4Sn2 octahedra that share corners with two equivalent PrPr4CuSn octahedra, corners with four equivalent CuCu4Sn2 octahedra, edges with four equivalent CuCu4Sn2 octahedra, and edges with eight equivalent SnPrCuSn4 octahedra. The corner-sharing octahedral tilt angles are 0°. All Cu–Cu bond lengths are 3.02 Å. Both Cu–Sn bond lengths are 2.56 Å. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded to one Pr, one Cu, and four equivalent Sn atoms to form distorted SnPrCuSn4 octahedra that share a cornercorner with one CuPrCu4Sn octahedra, corners with five equivalent SnPrCuSn4 octahedra, edges with four equivalent PrPr4CuSn octahedra, edges with four equivalent CuCu4Sn2 octahedra, and edges with four equivalent SnPrCuSn4 octahedra. The corner-sharing octahedral tilt angles are 0°. All Sn–Sn bond lengths are 3.02 Å. In the second Sn site, Sn is bonded to two equivalent Cu and four equivalent Sn atoms to form SnCu2Sn4 octahedra that share corners with two equivalent PrPr4CuSn octahedra, corners with four equivalent SnCu2Sn4 octahedra, edges with four equivalent SnCu2Sn4 octahedra, and edges with eight equivalent CuPrCu4Sn octahedra. The corner-sharing octahedral tilt angles are 0°. All Sn–Sn bond lengths are 3.02 Å.
DOI: 10.17188/1720817
title: Materials Data on Li2VSi4O11 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: 10.17188/1720818
title: Materials Data on Mn6O7F5 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: 10.17188/1720819
title: Materials Data on SrPmPt2 by Materials Project

description: SrPmPt2 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Sr is bonded in a body-centered cubic geometry to eight equivalent Pt atoms. All Sr–Pt bond lengths are 3.13 Å. Pm is bonded in a body-centered cubic geometry to eight equivalent Pt atoms. All Pm–Pt bond lengths are 3.13 Å. Pt is bonded in a body-centered cubic geometry to four equivalent Sr and four equivalent Pm atoms.
DOI: 10.17188/1720820
title: Materials Data on Sr2VBrO4 by Materials Project

description: Sr2VO4Br crystallizes in the orthorhombic Pbcm space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to six O2- and two equivalent Br1- atoms. There are two shorter (2.56 Å) and four longer (2.69 Å) Sr–O bond lengths. Both Sr–Br bond lengths are 3.17 Å. In the second Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to six O2- and two equivalent Br1- atoms. There are a spread of Sr–O bond distances ranging from 2.58–2.85 Å. There are one shorter (3.14 Å) and one longer (3.23 Å) Sr–Br bond lengths. V5+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.74 Å) and two longer (1.76 Å) V–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to three Sr2+ and one V5+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three Sr2+ and one V5+ atom. Br1- is bonded in a distorted see-saw-like geometry to four Sr2+ atoms.
DOI: 10.17188/1720821
title: Materials Data on Na3InN2 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: 10.17188/1720822
title: Materials Data on BaAl2H10C2O13 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: 10.17188/1720823
title: Materials Data on LiV4OF11 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: 10.17188/1720824
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: 10.17188/1720825
title: Materials Data on HfZrHg2 by Materials Project

description: HfZrHg2 crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two HfZrHg2 ribbons oriented in the (1, 0, 0) direction. Hf is bonded in a linear geometry to two equivalent Hg atoms. Both Hf–Hg bond lengths are 2.87 Å. Zr is bonded in a linear geometry to two equivalent Hg atoms. Both Zr–Hg bond lengths are 2.88 Å. Hg is bonded in a linear geometry to one Hf and one Zr atom.
DOI: 10.17188/1720826
title: Materials Data on FeCo2B by Materials Project

description: FeCo2B is Cementite-derived structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Fe is bonded in a 2-coordinate geometry to three equivalent B atoms. There are a spread of Fe–B bond distances ranging from 2.04–2.55 Å. Co is bonded in a 2-coordinate geometry to three equivalent B atoms. There are a spread of Co–B bond distances ranging from 2.03–2.28 Å. B is bonded in a 6-coordinate geometry to three equivalent Fe and six equivalent Co atoms.
DOI: 10.17188/1720827
title: Materials Data on AlV(WO4)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: 10.17188/1720829
title: Materials Data on Ti5CoSn3 by Materials Project

description: Ti5CoSn3 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. there are two inequivalent Ti sites. In the first Ti site, Ti is bonded to two equivalent Co and five equivalent Sn atoms to form a mixture of distorted edge, corner, and face-sharing TiCo2Sn5 pentagonal bipyramids. Both Ti–Co bond lengths are 2.45 Å. There are a spread of Ti–Sn bond distances ranging from 2.85–2.98 Å. In the second Ti site, Ti is bonded in a 8-coordinate geometry to two equivalent Ti and six equivalent Sn atoms. Both Ti–Ti bond lengths are 2.72 Å. All Ti–Sn bond lengths are 2.87 Å. Co is bonded to six equivalent Ti atoms to form face-sharing CoTi6 octahedra. Sn is bonded in a 9-coordinate geometry to nine Ti atoms.
DOI: 10.17188/1720830
title: Materials Data on Yb2WN2O3 by Materials Project

description: Yb2WN2O3 crystallizes in the tetragonal I-4m2 space group. The structure is three-dimensional. Yb3+ is bonded in a 6-coordinate geometry to two equivalent N3- and four O2- atoms. Both Yb–N bond lengths are 2.43 Å. There are two shorter (2.27 Å) and two longer (2.33 Å) Yb–O bond lengths. W6+ is bonded in a body-centered cubic geometry to four N3- and four O2- atoms. All W–N bond lengths are 2.09 Å. All W–O bond lengths are 2.17 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a 4-coordinate geometry to two equivalent Yb3+, two equivalent W6+, and five O2- atoms. There are one shorter (2.44 Å) and four longer (2.47 Å) N–O bond lengths. In the second N3- site, N3- is bonded in a 4-coordinate geometry to two equivalent Yb3+, two equivalent W6+, and five O2- atoms. Both N–Yb bond lengths are 2.43 Å. There are one shorter (2.44 Å) and four longer (2.47 Å) N–O bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Yb3+ atoms to form OYb4 tetrahedra that share corners with eight OYb4 tetrahedra and edges with two OYb2W2N5 tetrahedra. In the second O2- site, O2- is bonded to two equivalent Yb3+, two equivalent W6+, and five N3- atoms to form distorted OYb2W2N5 tetrahedra that share corners with six OYb4 tetrahedra, an edgeedge with one OYb4 tetrahedra, and faces with eight OYb2W2N5 tetrahedra. Both O–Yb bond lengths are 2.33 Å. In the third O2- site, O2- is bonded to two equivalent Yb3+, two equivalent W6+, and five N3- atoms to form distorted OYb2W2N5 tetrahedra that share corners with six OYb4 tetrahedra, an edgeedge with one OYb4 tetrahedra, and faces with eight OYb2W2N5 tetrahedra. In the fourth O2- site, O2- is bonded to two equivalent Yb3+, two equivalent W6+, and five equivalent N3- atoms to form distorted OYb2W2N5 tetrahedra that share corners with six OYb4 tetrahedra, an edgeedge with one OYb4 tetrahedra, and faces with eight equivalent OYb2W2N5 tetrahedra. Both O–Yb bond lengths are 2.33 Å. Both O–W bond lengths are 2.17 Å. There are one shorter (2.44 Å) and four longer (2.47 Å) O–N bond lengths.
DOI: 10.17188/1720831
title: Materials Data on Nd6Fe13Bi by Materials Project

description: Nd6Fe13Bi crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. there are two inequivalent Nd sites. In the first Nd site, Nd is bonded in a 5-coordinate geometry to twelve Fe and one Bi atom. There are a spread of Nd–Fe bond distances ranging from 3.00–3.26 Å. The Nd–Bi bond length is 3.46 Å. In the second Nd site, Nd is bonded in a 6-coordinate geometry to four Fe and two equivalent Bi atoms. There are a spread of Nd–Fe bond distances ranging from 2.96–3.34 Å. Both Nd–Bi bond lengths are 3.40 Å. There are four inequivalent Fe sites. In the first Fe site, Fe is bonded in a 12-coordinate geometry to three Nd and nine Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.45–2.74 Å. In the second Fe site, Fe is bonded to five Nd and seven Fe atoms to form a mixture of distorted face and corner-sharing FeNd5Fe7 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.55–2.64 Å. In the third Fe site, Fe is bonded to twelve Fe atoms to form FeFe12 cuboctahedra that share corners with eight FeNd2Fe10 cuboctahedra and faces with twelve FeNd5Fe7 cuboctahedra. All Fe–Fe bond lengths are 2.40 Å. In the fourth Fe site, Fe is bonded to two equivalent Nd and ten Fe atoms to form a mixture of face and corner-sharing FeNd2Fe10 cuboctahedra. There are two shorter (2.53 Å) and one longer (2.54 Å) Fe–Fe bond lengths. Bi is bonded in a distorted q6 geometry to ten Nd atoms.
DOI: 10.17188/1720832
title: Materials Data on NaBi(MoO4)2 by Materials Project

description: NaBi(MoO4)2 is Zircon-derived structured and crystallizes in the tetragonal I-4 space group. The structure is three-dimensional. Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.53 Å) and four longer (2.55 Å) Na–O bond lengths. There are two inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded in a tetrahedral geometry to four equivalent O2- atoms. All Mo–O bond lengths are 1.81 Å. In the second Mo6+ site, Mo6+ is bonded in a tetrahedral geometry to four equivalent O2- atoms. All Mo–O bond lengths are 1.81 Å. Bi3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.47 Å) and four longer (2.48 Å) Bi–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one Mo6+, and one Bi3+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Mo6+, and one Bi3+ atom.
DOI: 10.17188/1720833
title: Materials Data on CsK2InCl6 by Materials Project

description: (K)2CsInCl6 is High-temperature superconductor-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional and consists of eight kalium molecules and one CsInCl6 framework. In the CsInCl6 framework, Cs1+ is bonded to six equivalent Cl1- atoms to form CsCl6 octahedra that share corners with six equivalent InCl6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Cs–Cl bond lengths are 3.22 Å. In3+ is bonded to six equivalent Cl1- atoms to form InCl6 octahedra that share corners with six equivalent CsCl6 octahedra. The corner-sharing octahedral tilt angles are 0°. All In–Cl bond lengths are 2.54 Å. Cl1- is bonded in a linear geometry to one Cs1+ and one In3+ atom.
DOI: 10.17188/1720834
title: Materials Data on Tl2CoH12(SeO7)2 by Materials Project

description: CoTl2H12(SeO7)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Co2+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Co–O bond distances ranging from 2.07–2.15 Å. Tl1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Tl–O bond distances ranging from 2.82–3.36 Å. 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 0.99 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 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 1.00 Å. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (0.99 Å) and one longer (1.75 Å) H–O bond length. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.70 Å) H–O bond length. Se6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Se–O bond distances ranging from 1.67–1.69 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Tl1+, one H1+, and one Se6+ atom. In the second O2- site, O2- is bonded in a distorted water-like geometry to one Co2+ and two H1+ atoms. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Tl1+ and one Se6+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Tl1+, one H1+, and one Se6+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Tl1+ and one Se6+ atom. In the sixth O2- site, O2- is bonded in a distorted water-like geometry to one Co2+, one Tl1+, and two H1+ atoms. In the seventh O2- site, O2- is bonded in a distorted water-like geometry to one Co2+, one Tl1+, and two H1+ atoms.
DOI: 10.17188/1720835
title: Materials Data on Pr2Se2F by Materials Project

description: Pr2Se2F is Cyanogen Chloride-like structured and crystallizes in the tetragonal P4/mmm space group. The structure is zero-dimensional and consists of one Pr2Se2F cluster. Pr is bonded in a distorted linear geometry to one Se and one F atom. The Pr–Se bond length is 2.80 Å. The Pr–F bond length is 2.35 Å. Se is bonded in a single-bond geometry to one Pr atom. F is bonded in a linear geometry to two equivalent Pr atoms.
DOI: 10.17188/1720836
title: Materials Data on LiVFeP2(HO5)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