cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1726659
title: Materials Data on In2NiN2 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: 10.17188/1726660
title: Materials Data on Ba3Sb2S7 by Materials Project

description: Ba3Sb2S7 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are three inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Ba–S bond distances ranging from 3.22–3.38 Å. In the second Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Ba–S bond distances ranging from 3.20–3.42 Å. In the third Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine S2- atoms. There are a spread of Ba–S bond distances ranging from 3.27–3.44 Å. There are two inequivalent Sb4+ sites. In the first Sb4+ site, Sb4+ is bonded in a distorted T-shaped geometry to three S2- atoms. There are a spread of Sb–S bond distances ranging from 2.44–2.52 Å. In the second Sb4+ site, Sb4+ is bonded in a distorted trigonal non-coplanar geometry to three S2- atoms. There are a spread of Sb–S bond distances ranging from 2.41–2.60 Å. There are seven inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted see-saw-like geometry to three Ba2+ and one Sb4+ atom. In the second S2- site, S2- is bonded in a 5-coordinate geometry to four Ba2+ and one S2- atom. The S–S bond length is 2.10 Å. In the third S2- site, S2- is bonded in a 4-coordinate geometry to two Ba2+, one Sb4+, and one S2- atom. In the fourth S2- site, S2- is bonded to four Ba2+ and one Sb4+ atom to form a mixture of distorted corner and edge-sharing SBa4Sb square pyramids. In the fifth S2- site, S2- is bonded to four Ba2+ and one Sb4+ atom to form a mixture of distorted corner, edge, and face-sharing SBa4Sb square pyramids. In the sixth S2- site, S2- is bonded to four Ba2+ and one Sb4+ atom to form a mixture of distorted corner, edge, and face-sharing SBa4Sb square pyramids. In the seventh S2- site, S2- is bonded to four Ba2+ and one Sb4+ atom to form a mixture of distorted corner, edge, and face-sharing SBa4Sb square pyramids.
DOI: 10.17188/1726661
title: Materials Data on SrLi2Tl by Materials Project

description: Li2SrTl crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two Li2SrTl ribbons oriented in the (0, 1, 0) direction. Li is bonded in a distorted linear geometry to one Sr and one Tl atom. The Li–Sr bond length is 3.63 Å. The Li–Tl bond length is 2.90 Å. Sr is bonded in a linear geometry to two equivalent Li atoms. Tl is bonded in a linear geometry to two equivalent Li atoms.
DOI: 10.17188/1726662
title: Materials Data on AlCrO4 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: 10.17188/1726663
title: Materials Data on Lu(MnSn)6 by Materials Project

description: LuMn6Sn6 crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. Lu is bonded to eight Sn atoms to form distorted edge-sharing LuSn8 hexagonal bipyramids. There are two shorter (2.98 Å) and six longer (3.14 Å) Lu–Sn bond lengths. Mn is bonded in a 12-coordinate geometry to six Sn atoms. There are a spread of Mn–Sn bond distances ranging from 2.73–2.82 Å. There are three inequivalent Sn sites. In the first Sn site, Sn is bonded in a 12-coordinate geometry to three equivalent Lu and six equivalent Mn atoms. In the second Sn site, Sn is bonded in a 6-coordinate geometry to six equivalent Mn atoms. In the third Sn site, Sn is bonded in a 8-coordinate geometry to one Lu, six equivalent Mn, and one Sn atom. The Sn–Sn bond length is 3.03 Å.
DOI: 10.17188/1726665
title: Materials Data on YbSc(BO3)2 by Materials Project

description: YbSc(BO3)2 is Calcite-derived structured and crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Yb3+ is bonded to six equivalent O2- atoms to form YbO6 octahedra that share corners with six equivalent ScO6 octahedra. The corner-sharing octahedral tilt angles are 58°. All Yb–O bond lengths are 2.36 Å. Sc3+ is bonded to six equivalent O2- atoms to form ScO6 octahedra that share corners with six equivalent YbO6 octahedra. The corner-sharing octahedral tilt angles are 58°. All Sc–O bond lengths are 2.13 Å. B3+ is bonded in a trigonal planar geometry to three equivalent O2- atoms. All B–O bond lengths are 1.38 Å. O2- is bonded in a distorted trigonal planar geometry to one Yb3+, one Sc3+, and one B3+ atom.
DOI: 10.17188/1726666
title: Materials Data on LiMn2(CO3)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: 10.17188/1726667
title: Materials Data on Sr5V3ClO12 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: 10.17188/1726668
title: Materials Data on LiVCr(P2O7)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: 10.17188/1726669
title: Materials Data on ZnNi5N4 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: 10.17188/1726671
title: Materials Data on K2InSbI6 by Materials Project

description: (K)2InSbI6 is High-temperature superconductor-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional and consists of eight potassium molecules and one InSbI6 framework. In the InSbI6 framework, In1+ is bonded to six equivalent I1- atoms to form InI6 octahedra that share corners with six equivalent SbI6 octahedra. The corner-sharing octahedral tilt angles are 0°. All In–I bond lengths are 3.20 Å. Sb3+ is bonded to six equivalent I1- atoms to form SbI6 octahedra that share corners with six equivalent InI6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Sb–I bond lengths are 3.04 Å. I1- is bonded in a linear geometry to one In1+ and one Sb3+ atom.
DOI: 10.17188/1726672
title: Materials Data on Rb2MnI4 by Materials Project

description: Rb2MnI4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 7-coordinate geometry to seven I1- atoms. There are a spread of Rb–I bond distances ranging from 3.73–4.01 Å. In the second Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to eight I1- atoms. There are a spread of Rb–I bond distances ranging from 3.79–4.33 Å. Mn2+ is bonded in a tetrahedral geometry to four I1- atoms. There are three shorter (2.68 Å) and one longer (2.69 Å) Mn–I bond lengths. There are three inequivalent I1- sites. In the first I1- site, I1- is bonded in a 1-coordinate geometry to four Rb1+ and one Mn2+ atom. In the second I1- site, I1- is bonded in a distorted T-shaped geometry to two Rb1+ and one Mn2+ atom. In the third I1- site, I1- is bonded in a 1-coordinate geometry to five Rb1+ and one Mn2+ atom.
DOI: 10.17188/1726673
title: Materials Data on UPbI6 by Materials Project

description: UPbI6 crystallizes in the trigonal P-31c space group. The structure is three-dimensional. U4+ is bonded to six equivalent I1- atoms to form UI6 octahedra that share corners with six equivalent PbI6 octahedra. The corner-sharing octahedral tilt angles are 50°. All U–I bond lengths are 3.03 Å. Pb2+ is bonded to six equivalent I1- atoms to form PbI6 octahedra that share corners with six equivalent UI6 octahedra. The corner-sharing octahedral tilt angles are 50°. All Pb–I bond lengths are 3.29 Å. I1- is bonded in a distorted bent 120 degrees geometry to one U4+ and one Pb2+ atom.
DOI: 10.17188/1726674
title: Materials Data on CoO2 by Materials Project

description: Lix0CoO2 crystallizes in the monoclinic P2/m space group. The structure is one-dimensional and consists of one Lix0CoO2 ribbon oriented in the (1, 0, 0) direction. Co4+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Co–O bond lengths are 1.79 Å. O2- is bonded in an L-shaped geometry to two equivalent Co4+ atoms.
DOI: 10.17188/1726675
title: Materials Data on BaYMn2O5 by Materials Project

description: YBaMn2O5 crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Ba2+ is bonded to twelve O2- atoms to form distorted BaO12 cuboctahedra that share corners with four equivalent BaO12 cuboctahedra, faces with four equivalent BaO12 cuboctahedra, faces with four equivalent MnO5 square pyramids, and faces with four equivalent MnO5 trigonal bipyramids. There are four shorter (2.81 Å) and eight longer (3.20 Å) Ba–O bond lengths. Y3+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. All Y–O bond lengths are 2.44 Å. There are two inequivalent Mn+2.50+ sites. In the first Mn+2.50+ site, Mn+2.50+ is bonded to five O2- atoms to form distorted MnO5 trigonal bipyramids that share corners with five equivalent MnO5 square pyramids and faces with four equivalent BaO12 cuboctahedra. There are one shorter (2.07 Å) and four longer (2.10 Å) Mn–O bond lengths. In the second Mn+2.50+ site, Mn+2.50+ is bonded to five O2- atoms to form MnO5 square pyramids that share corners with five equivalent MnO5 trigonal bipyramids and faces with four equivalent BaO12 cuboctahedra. There are four shorter (1.97 Å) and one longer (2.10 Å) Mn–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+, two equivalent Y3+, and two Mn+2.50+ atoms. In the second O2- site, O2- is bonded to four equivalent Ba2+ and two Mn+2.50+ atoms to form a mixture of distorted corner and edge-sharing OBa4Mn2 octahedra. The corner-sharing octahedral tilt angles are 2°.
DOI: 10.17188/1726676
title: Materials Data on PrYNi4 by Materials Project

description: PrYNi4 is Cubic Laves-derived structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Pr is bonded in a 12-coordinate geometry to four equivalent Y and twelve equivalent Ni atoms. All Pr–Y bond lengths are 3.16 Å. All Pr–Ni bond lengths are 3.03 Å. Y is bonded in a 12-coordinate geometry to four equivalent Pr and twelve equivalent Ni atoms. All Y–Ni bond lengths are 3.02 Å. Ni is bonded to three equivalent Pr, three equivalent Y, and six equivalent Ni atoms to form a mixture of edge, corner, and face-sharing NiPr3Y3Ni6 cuboctahedra. There are three shorter (2.57 Å) and three longer (2.58 Å) Ni–Ni bond lengths.
DOI: 10.17188/1726677
title: Materials Data on K2AlTlCl6 by Materials Project

description: K2TlAlCl6 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. K1+ is bonded to twelve equivalent Cl1- atoms to form KCl12 cuboctahedra that share corners with twelve equivalent KCl12 cuboctahedra, faces with six equivalent KCl12 cuboctahedra, faces with four equivalent TlCl6 octahedra, and faces with four equivalent AlCl6 octahedra. All K–Cl bond lengths are 3.82 Å. Tl1+ is bonded to six equivalent Cl1- atoms to form TlCl6 octahedra that share corners with six equivalent AlCl6 octahedra and faces with eight equivalent KCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Tl–Cl bond lengths are 3.03 Å. Al3+ is bonded to six equivalent Cl1- atoms to form AlCl6 octahedra that share corners with six equivalent TlCl6 octahedra and faces with eight equivalent KCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Al–Cl bond lengths are 2.34 Å. Cl1- is bonded in a 2-coordinate geometry to four equivalent K1+, one Tl1+, and one Al3+ atom.
DOI: 10.17188/1726678
title: Materials Data on CsSrCl3 by Materials Project

description: CsSrCl3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Cs1+ is bonded in a 8-coordinate geometry to eight Cl1- atoms. There are a spread of Cs–Cl bond distances ranging from 3.51–3.94 Å. Sr2+ is bonded to six Cl1- atoms to form corner-sharing SrCl6 octahedra. The corner-sharing octahedra tilt angles range from 26–27°. There are two shorter (2.91 Å) and four longer (2.92 Å) Sr–Cl bond lengths. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 5-coordinate geometry to three equivalent Cs1+ and two equivalent Sr2+ atoms. In the second Cl1- site, Cl1- is bonded to two equivalent Cs1+ and two equivalent Sr2+ atoms to form distorted corner-sharing ClCs2Sr2 tetrahedra.
DOI: 10.17188/1726679
title: Materials Data on TiGeIr by Materials Project

description: TiIrGe crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ti is bonded in a 11-coordinate geometry to six equivalent Ir and five equivalent Ge atoms. There are a spread of Ti–Ir bond distances ranging from 2.90–2.98 Å. There are a spread of Ti–Ge bond distances ranging from 2.73–2.79 Å. Ir is bonded in a 12-coordinate geometry to six equivalent Ti and four equivalent Ge atoms. There are a spread of Ir–Ge bond distances ranging from 2.45–2.54 Å. Ge is bonded in a 9-coordinate geometry to five equivalent Ti and four equivalent Ir atoms.
DOI: 10.17188/1726680
title: Materials Data on LiNiO2 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: 10.17188/1726682
title: Materials Data on LiFe2OF5 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: 10.17188/1726683
title: Materials Data on MgSb by Materials Project

description: MgSb crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are three inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded in a 5-coordinate geometry to five Sb2- atoms. There are a spread of Mg–Sb bond distances ranging from 2.84–3.03 Å. In the second Mg2+ site, Mg2+ is bonded in a 5-coordinate geometry to five Sb2- atoms. There are a spread of Mg–Sb bond distances ranging from 3.01–3.12 Å. In the third Mg2+ site, Mg2+ is bonded in a 6-coordinate geometry to six Sb2- atoms. There are a spread of Mg–Sb bond distances ranging from 3.22–3.42 Å. There are three inequivalent Sb2- sites. In the first Sb2- site, Sb2- is bonded in a 5-coordinate geometry to five Mg2+ atoms. In the second Sb2- site, Sb2- is bonded in a 8-coordinate geometry to six Mg2+ atoms. In the third Sb2- site, Sb2- is bonded in a 5-coordinate geometry to five Mg2+ atoms.
DOI: 10.17188/1726684
title: Materials Data on Na5LiNi2P2(CO7)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: 10.17188/1726685
title: Materials Data on NaFeF3 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: 10.17188/1726686
title: Materials Data on Li2Cu3Ge by Materials Project

description: Li2Cu3Ge is Hexagonal Laves-derived structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Li is bonded in a 12-coordinate geometry to nine equivalent Cu and three equivalent Ge atoms. There are three shorter (2.84 Å) and six longer (2.90 Å) Li–Cu bond lengths. All Li–Ge bond lengths are 2.91 Å. Cu is bonded to six equivalent Li, four equivalent Cu, and two equivalent Ge atoms to form CuLi6Cu4Ge2 cuboctahedra that share corners with four equivalent GeLi6Cu6 cuboctahedra, corners with fourteen equivalent CuLi6Cu4Ge2 cuboctahedra, edges with six equivalent CuLi6Cu4Ge2 cuboctahedra, faces with six equivalent GeLi6Cu6 cuboctahedra, and faces with twelve equivalent CuLi6Cu4Ge2 cuboctahedra. All Cu–Cu bond lengths are 2.48 Å. Both Cu–Ge bond lengths are 2.44 Å. Ge is bonded to six equivalent Li and six equivalent Cu atoms to form GeLi6Cu6 cuboctahedra that share corners with six equivalent GeLi6Cu6 cuboctahedra, corners with twelve equivalent CuLi6Cu4Ge2 cuboctahedra, edges with six equivalent GeLi6Cu6 cuboctahedra, and faces with eighteen equivalent CuLi6Cu4Ge2 cuboctahedra.
DOI: 10.17188/1726687
title: Materials Data on La15FeGe9 by Materials Project

description: La15Ge9Fe crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. there are four inequivalent La sites. In the first La site, La is bonded to six Ge atoms to form a mixture of distorted face, edge, and corner-sharing LaGe6 octahedra. The corner-sharing octahedra tilt angles range from 31–36°. There are a spread of La–Ge bond distances ranging from 3.20–3.35 Å. In the second La site, La is bonded in a 4-coordinate geometry to one Fe and five Ge atoms. The La–Fe bond length is 2.72 Å. There are a spread of La–Ge bond distances ranging from 3.18–3.95 Å. In the third La site, La is bonded in a 5-coordinate geometry to one Fe and four Ge atoms. The La–Fe bond length is 2.74 Å. There are a spread of La–Ge bond distances ranging from 3.17–3.35 Å. In the fourth La site, La is bonded in a 4-coordinate geometry to four Ge atoms. There are a spread of La–Ge bond distances ranging from 3.12–3.39 Å. Fe is bonded in an octahedral geometry to six La atoms. There are three inequivalent Ge sites. In the first Ge site, Ge is bonded in a 8-coordinate geometry to eight La atoms. In the second Ge site, Ge is bonded in a 9-coordinate geometry to nine La atoms. In the third Ge site, Ge is bonded in a 8-coordinate geometry to eight La atoms.
DOI: 10.17188/1726688
title: Materials Data on NaAlH4 by Materials Project

description: NaAlH4 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. Na1+ is bonded in a 5-coordinate geometry to five H1- atoms. There are a spread of Na–H bond distances ranging from 2.22–2.30 Å. Al3+ is bonded to six H1- atoms to form corner-sharing AlH6 octahedra. The corner-sharing octahedra tilt angles range from 11–30°. There are a spread of Al–H bond distances ranging from 1.66–1.85 Å. There are four inequivalent H1- sites. In the first H1- site, H1- is bonded in a distorted trigonal planar geometry to two equivalent Na1+ and one Al3+ atom. In the second H1- site, H1- is bonded to three equivalent Na1+ and one Al3+ atom to form corner-sharing HNa3Al tetrahedra. In the third H1- site, H1- is bonded in a linear geometry to two equivalent Al3+ atoms. In the fourth H1- site, H1- is bonded in a bent 150 degrees geometry to two equivalent Al3+ atoms.
DOI: 10.17188/1726689
title: Materials Data on V2GaO5 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: 10.17188/1726691
title: Materials Data on Ge3Ir by Materials Project

description: IrGe3 is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ir is bonded in a body-centered cubic geometry to fourteen Ge atoms. There are eight shorter (2.78 Å) and six longer (3.21 Å) Ir–Ge bond lengths. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a body-centered cubic geometry to four equivalent Ir and four equivalent Ge atoms. All Ge–Ge bond lengths are 2.78 Å. In the second Ge site, Ge is bonded in a 8-coordinate geometry to six equivalent Ir and eight equivalent Ge atoms.
DOI: 10.17188/1726692
title: Materials Data on Y3Ni by Materials Project

description: Y3Ni is Cementite structured and crystallizes in the orthorhombic Pnma space group. The structure is two-dimensional and consists of two Y3Ni sheets oriented in the (0, 0, 1) direction. there are two inequivalent Y sites. In the first Y site, Y is bonded in a distorted water-like geometry to two equivalent Ni atoms. There are one shorter (2.78 Å) and one longer (2.84 Å) Y–Ni bond lengths. In the second Y site, Y is bonded in a distorted bent 150 degrees geometry to two equivalent Ni atoms. There are one shorter (2.75 Å) and one longer (2.80 Å) Y–Ni bond lengths. Ni is bonded in a 6-coordinate geometry to six Y atoms.
DOI: 10.17188/1726693
title: Materials Data on Li2VFe3O8 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: 10.17188/1726694
title: Materials Data on LiHo3 by Materials Project

description: LiHo3 is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Li is bonded to twelve equivalent Ho atoms to form LiHo12 cuboctahedra that share corners with six equivalent LiHo12 cuboctahedra, corners with twelve equivalent HoLi4Ho8 cuboctahedra, edges with eighteen equivalent HoLi4Ho8 cuboctahedra, faces with eight equivalent LiHo12 cuboctahedra, and faces with twelve equivalent HoLi4Ho8 cuboctahedra. There are six shorter (3.40 Å) and six longer (3.49 Å) Li–Ho bond lengths. Ho is bonded to four equivalent Li and eight equivalent Ho atoms to form distorted HoLi4Ho8 cuboctahedra that share corners with four equivalent LiHo12 cuboctahedra, corners with fourteen equivalent HoLi4Ho8 cuboctahedra, edges with six equivalent LiHo12 cuboctahedra, edges with twelve equivalent HoLi4Ho8 cuboctahedra, faces with four equivalent LiHo12 cuboctahedra, and faces with sixteen equivalent HoLi4Ho8 cuboctahedra. There are a spread of Ho–Ho bond distances ranging from 3.42–3.53 Å.
DOI: 10.17188/1726695
title: Materials Data on Li32Mn3Cr13O48 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