cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1736612
title: Materials Data on Be2BO4 by Materials Project

description: Be2BO4 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. there are two inequivalent Be sites. In the first Be site, Be is bonded to four O atoms to form corner-sharing BeO4 tetrahedra. There are a spread of Be–O bond distances ranging from 1.60–1.66 Å. In the second Be site, Be is bonded to four O atoms to form corner-sharing BeO4 tetrahedra. There are a spread of Be–O bond distances ranging from 1.61–1.64 Å. B is bonded in a trigonal planar geometry to three O atoms. All B–O bond lengths are 1.38 Å. There are four inequivalent O sites. In the first O site, O is bonded in a trigonal planar geometry to two Be and one B atom. In the second O site, O is bonded in a trigonal planar geometry to two equivalent Be and one B atom. In the third O site, O is bonded in a bent 150 degrees geometry to two Be atoms. In the fourth O site, O is bonded in a trigonal planar geometry to two equivalent Be and one B atom.
DOI: 10.17188/1736613
title: Materials Data on Li4Mn2V3Cr3O16 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: 10.17188/1736614
title: Materials Data on Eu2CoO4 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: 10.17188/1736616
title: Materials Data on In3Cu(AsSe)2 by Materials Project

description: CuIn3(AsSe)2 is Stannite-like structured and crystallizes in the tetragonal P-4m2 space group. The structure is three-dimensional. Cu1+ is bonded to four equivalent Se2- atoms to form CuSe4 tetrahedra that share corners with four equivalent CuSe4 tetrahedra and corners with eight equivalent InAs2Se2 tetrahedra. All Cu–Se bond lengths are 2.47 Å. There are two inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to two equivalent As3- and two equivalent Se2- atoms to form InAs2Se2 tetrahedra that share corners with four equivalent CuSe4 tetrahedra and corners with eight InAs2Se2 tetrahedra. Both In–As bond lengths are 2.65 Å. Both In–Se bond lengths are 2.68 Å. In the second In3+ site, In3+ is bonded to four equivalent As3- atoms to form corner-sharing InAs4 tetrahedra. All In–As bond lengths are 2.64 Å. As3- is bonded to four In3+ atoms to form AsIn4 tetrahedra that share corners with four equivalent SeIn2Cu2 tetrahedra and corners with eight equivalent AsIn4 tetrahedra. Se2- is bonded to two equivalent Cu1+ and two equivalent In3+ atoms to form SeIn2Cu2 tetrahedra that share corners with four equivalent AsIn4 tetrahedra and corners with eight equivalent SeIn2Cu2 tetrahedra.
DOI: 10.17188/1736617
title: Materials Data on MgTi(SiO3)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: 10.17188/1736618
title: Materials Data on Li2Co(NiO3)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: 10.17188/1736620
title: Materials Data on Ca3Si3(NiO6)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: 10.17188/1736621
title: Materials Data on Ge3Ir2Se3 by Materials Project

description: Ir2Ge3Se3 is Skutterudite-derived structured and crystallizes in the cubic Pm-3 space group. The structure is three-dimensional. Ir is bonded to three equivalent Ge and three equivalent Se atoms to form corner-sharing IrGe3Se3 octahedra. The corner-sharing octahedra tilt angles range from 56–57°. All Ir–Ge bond lengths are 2.53 Å. All Ir–Se bond lengths are 2.45 Å. Ge is bonded in a 4-coordinate geometry to two equivalent Ir and two equivalent Ge atoms. There are one shorter (2.47 Å) and one longer (2.99 Å) Ge–Ge bond lengths. Se is bonded in a distorted bent 120 degrees geometry to two equivalent Ir and two equivalent Se atoms. There are one shorter (2.61 Å) and one longer (2.82 Å) Se–Se bond lengths.
DOI: 10.17188/1736622
title: Materials Data on TiP2W by Materials Project

description: TiWP2 is Tungsten Carbide-derived structured and crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. Ti4+ is bonded to six P3- atoms to form distorted TiP6 pentagonal pyramids that share corners with four equivalent TiP6 pentagonal pyramids, corners with eight equivalent WP6 pentagonal pyramids, edges with two equivalent TiP6 pentagonal pyramids, edges with four equivalent WP6 pentagonal pyramids, and faces with two equivalent TiP6 pentagonal pyramids. There are four shorter (2.47 Å) and two longer (2.49 Å) Ti–P bond lengths. W2+ is bonded to six P3- atoms to form distorted WP6 pentagonal pyramids that share corners with four equivalent WP6 pentagonal pyramids, corners with eight equivalent TiP6 pentagonal pyramids, edges with two equivalent WP6 pentagonal pyramids, edges with four equivalent TiP6 pentagonal pyramids, and faces with two equivalent WP6 pentagonal pyramids. There are two shorter (2.45 Å) and four longer (2.50 Å) W–P bond lengths. There are two inequivalent P3- sites. In the first P3- site, P3- is bonded to two equivalent Ti4+ and four equivalent W2+ atoms to form a mixture of distorted edge, corner, and face-sharing PTi2W4 pentagonal pyramids. In the second P3- site, P3- is bonded to four equivalent Ti4+ and two equivalent W2+ atoms to form distorted PTi4W2 pentagonal pyramids that share corners with twelve PTi2W4 pentagonal pyramids, edges with six PTi2W4 pentagonal pyramids, and faces with two equivalent PTi4W2 pentagonal pyramids.
DOI: 10.17188/1736623
title: Materials Data on LiBH4 by Materials Project

description: LiBH4 crystallizes in the monoclinic P2/c space group. The structure is one-dimensional and consists of four hydrogen molecules and two LiBH3 ribbons oriented in the (1, 0, 0) direction. In each LiBH3 ribbon, Li1+ is bonded to two equivalent B3- and three H+0.50+ atoms to form distorted corner-sharing LiB2H3 trigonal bipyramids. There are one shorter (2.19 Å) and one longer (2.27 Å) Li–B bond lengths. There are a spread of Li–H bond distances ranging from 1.92–2.22 Å. B3- is bonded in a 3-coordinate geometry to two equivalent Li1+ and three H+0.50+ atoms. There are a spread of B–H bond distances ranging from 1.21–1.23 Å. There are three inequivalent H+0.50+ sites. In the first H+0.50+ site, H+0.50+ is bonded in a distorted single-bond geometry to one Li1+ and one B3- atom. In the second H+0.50+ site, H+0.50+ is bonded in an L-shaped geometry to one Li1+ and one B3- atom. In the third H+0.50+ site, H+0.50+ is bonded in a distorted single-bond geometry to one Li1+ and one B3- atom.
DOI: 10.17188/1736624
title: Materials Data on LaCuGe2 by Materials Project

description: LaCuGe2 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. La is bonded in a 8-coordinate geometry to four equivalent Cu and ten Ge atoms. All La–Cu bond lengths are 3.33 Å. There are a spread of La–Ge bond distances ranging from 3.27–3.36 Å. Cu is bonded in a 9-coordinate geometry to four equivalent La and five Ge atoms. There are a spread of Cu–Ge bond distances ranging from 2.42–2.51 Å. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 1-coordinate geometry to six equivalent La, one Cu, and two equivalent Ge atoms. Both Ge–Ge bond lengths are 2.54 Å. In the second Ge site, Ge is bonded in a 4-coordinate geometry to four equivalent La and four equivalent Cu atoms.
DOI: 10.17188/1736625
title: Materials Data on MgZn3S4 by Materials Project

description: MgZn3S4 is Chalcopyrite-like structured and crystallizes in the monoclinic Pm space group. The structure is three-dimensional. Mg2+ is bonded to four S2- atoms to form MgS4 tetrahedra that share corners with two equivalent MgS4 tetrahedra and corners with ten ZnS4 tetrahedra. There are a spread of Mg–S bond distances ranging from 2.42–2.46 Å. There are three inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to four S2- atoms to form ZnS4 tetrahedra that share corners with four equivalent MgS4 tetrahedra and corners with eight ZnS4 tetrahedra. There are a spread of Zn–S bond distances ranging from 2.34–2.38 Å. In the second Zn2+ site, Zn2+ is bonded to four S2- atoms to form ZnS4 tetrahedra that share corners with four equivalent MgS4 tetrahedra and corners with eight ZnS4 tetrahedra. There are one shorter (2.35 Å) and three longer (2.38 Å) Zn–S bond lengths. In the third Zn2+ site, Zn2+ is bonded to four S2- atoms to form ZnS4 tetrahedra that share corners with two equivalent MgS4 tetrahedra and corners with ten ZnS4 tetrahedra. There are one shorter (2.37 Å) and three longer (2.38 Å) Zn–S bond lengths. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded to one Mg2+ and three Zn2+ atoms to form corner-sharing SMgZn3 tetrahedra. In the second S2- site, S2- is bonded to four Zn2+ atoms to form corner-sharing SZn4 tetrahedra. In the third S2- site, S2- is bonded to two equivalent Mg2+ and two Zn2+ atoms to form corner-sharing SMg2Zn2 tetrahedra. In the fourth S2- site, S2- is bonded to one Mg2+ and three Zn2+ atoms to form corner-sharing SMgZn3 tetrahedra.
DOI: 10.17188/1736626
title: Materials Data on YbAg2Sn by Materials Project

description: YbAg2Sn is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Yb is bonded in a distorted body-centered cubic geometry to eight equivalent Ag and six equivalent Sn atoms. All Yb–Ag bond lengths are 3.03 Å. All Yb–Sn bond lengths are 3.50 Å. Ag is bonded in a distorted body-centered cubic geometry to four equivalent Yb and four equivalent Sn atoms. All Ag–Sn bond lengths are 3.03 Å. Sn is bonded in a 8-coordinate geometry to six equivalent Yb and eight equivalent Ag atoms.
DOI: 10.17188/1736627
title: Materials Data on Ag3Au by Materials Project

description: AuAg3 is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Au is bonded to twelve equivalent Ag atoms to form AuAg12 cuboctahedra that share corners with twelve equivalent AuAg12 cuboctahedra, edges with twenty-four equivalent AgAg8Au4 cuboctahedra, faces with six equivalent AuAg12 cuboctahedra, and faces with twelve equivalent AgAg8Au4 cuboctahedra. All Au–Ag bond lengths are 2.94 Å. Ag is bonded to four equivalent Au and eight equivalent Ag atoms to form distorted AgAg8Au4 cuboctahedra that share corners with twelve equivalent AgAg8Au4 cuboctahedra, edges with eight equivalent AuAg12 cuboctahedra, edges with sixteen equivalent AgAg8Au4 cuboctahedra, faces with four equivalent AuAg12 cuboctahedra, and faces with fourteen equivalent AgAg8Au4 cuboctahedra. All Ag–Ag bond lengths are 2.94 Å.
DOI: 10.17188/1736629
title: Materials Data on Al3Ru2 by Materials Project

description: Al3Ru2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Ru is bonded in a 8-coordinate geometry to nine Al atoms. There are a spread of Ru–Al bond distances ranging from 2.53–2.87 Å. There are two inequivalent Al sites. In the first Al site, Al is bonded in a body-centered cubic geometry to eight equivalent Ru atoms. In the second Al site, Al is bonded in a 4-coordinate geometry to five equivalent Ru atoms.
DOI: 10.17188/1736630
title: Materials Data on Rb2NaGdCl6 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: 10.17188/1736631
title: Materials Data on Cu(AgO)2 by Materials Project

description: Cu(AgO)2 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. Ag1+ is bonded in a linear geometry to two O2- atoms. There are one shorter (2.13 Å) and one longer (2.14 Å) Ag–O bond lengths. Cu2+ is bonded in a square co-planar geometry to four O2- atoms. There are two shorter (2.02 Å) and two longer (2.03 Å) Cu–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a square co-planar geometry to two equivalent Ag1+ and two equivalent Cu2+ atoms. In the second O2- site, O2- is bonded in a square co-planar geometry to two equivalent Ag1+ and two equivalent Cu2+ atoms.
DOI: 10.17188/1736632
title: Materials Data on Cs2KNdCl6 by Materials Project

description: Cs2KNdCl6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Cs1+ is bonded to twelve equivalent Cl1- atoms to form CsCl12 cuboctahedra that share corners with twelve equivalent CsCl12 cuboctahedra, faces with six equivalent CsCl12 cuboctahedra, faces with four equivalent KCl6 octahedra, and faces with four equivalent NdCl6 octahedra. All Cs–Cl bond lengths are 4.08 Å. K1+ is bonded to six equivalent Cl1- atoms to form KCl6 octahedra that share corners with six equivalent NdCl6 octahedra and faces with eight equivalent CsCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All K–Cl bond lengths are 3.03 Å. Nd3+ is bonded to six equivalent Cl1- atoms to form NdCl6 octahedra that share corners with six equivalent KCl6 octahedra and faces with eight equivalent CsCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Nd–Cl bond lengths are 2.73 Å. Cl1- is bonded in a distorted linear geometry to four equivalent Cs1+, one K1+, and one Nd3+ atom.
DOI: 10.17188/1736633
title: Materials Data on Mn6O5F7 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: 10.17188/1736634
title: Materials Data on UMnC2 by Materials Project

description: UMnC2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. U6+ is bonded to seven C4- atoms to form distorted UC7 pentagonal bipyramids that share corners with four equivalent UC7 pentagonal bipyramids, corners with three equivalent MnC5 trigonal bipyramids, edges with four equivalent UC7 pentagonal bipyramids, edges with seven equivalent MnC5 trigonal bipyramids, and faces with two equivalent UC7 pentagonal bipyramids. There are a spread of U–C bond distances ranging from 2.35–2.51 Å. Mn2+ is bonded to five C4- atoms to form MnC5 trigonal bipyramids that share corners with three equivalent UC7 pentagonal bipyramids, corners with four equivalent MnC5 trigonal bipyramids, edges with seven equivalent UC7 pentagonal bipyramids, and edges with two equivalent MnC5 trigonal bipyramids. There are a spread of Mn–C bond distances ranging from 1.98–2.11 Å. There are two inequivalent C4- sites. In the first C4- site, C4- is bonded to four equivalent U6+ and two equivalent Mn2+ atoms to form a mixture of corner, edge, and face-sharing CU4Mn2 octahedra. The corner-sharing octahedra tilt angles range from 13–61°. In the second C4- site, C4- is bonded to three equivalent U6+ and three equivalent Mn2+ atoms to form a mixture of corner, edge, and face-sharing CU3Mn3 octahedra. The corner-sharing octahedra tilt angles range from 13–61°.
DOI: 10.17188/1736635
title: Materials Data on Rb3Li2Al(MoO4)4 by Materials Project

description: Rb3Li2Al(MoO4)4 crystallizes in the tetragonal I-42d space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded to twelve O2- atoms to form distorted RbO12 cuboctahedra that share corners with four equivalent MoO4 tetrahedra, edges with eight RbO12 cuboctahedra, edges with two equivalent LiO4 tetrahedra, edges with two equivalent AlO4 tetrahedra, and edges with four equivalent MoO4 tetrahedra. There are a spread of Rb–O bond distances ranging from 3.26–3.48 Å. In the second Rb1+ site, Rb1+ is bonded to twelve O2- atoms to form RbO12 cuboctahedra that share corners with four equivalent MoO4 tetrahedra, edges with eight equivalent RbO12 cuboctahedra, edges with four equivalent LiO4 tetrahedra, and edges with four equivalent MoO4 tetrahedra. There are four shorter (3.32 Å) and eight longer (3.38 Å) Rb–O bond lengths. Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four equivalent MoO4 tetrahedra and edges with four RbO12 cuboctahedra. All Li–O bond lengths are 1.95 Å. Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with three RbO12 cuboctahedra, a cornercorner with one AlO4 tetrahedra, corners with two equivalent LiO4 tetrahedra, and edges with three RbO12 cuboctahedra. There are a spread of Mo–O bond distances ranging from 1.75–1.88 Å. Al3+ is bonded to four equivalent O2- atoms to form AlO4 tetrahedra that share corners with four equivalent MoO4 tetrahedra and edges with four equivalent RbO12 cuboctahedra. All Al–O bond lengths are 1.76 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Rb1+, one Mo6+, and one Al3+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to two Rb1+, one Li1+, and one Mo6+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to two Rb1+, one Li1+, and one Mo6+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to three Rb1+ and one Mo6+ atom.
DOI: 10.17188/1736636
title: Materials Data on LiV3(O2F)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: 10.17188/1736637
title: Materials Data on LiFeB2O5 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: 10.17188/1736639
title: Materials Data on VGaOs2 by Materials Project

description: VOs2Ga is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. V2+ is bonded in a body-centered cubic geometry to eight equivalent Os2- atoms. All V–Os bond lengths are 2.63 Å. Os2- is bonded in a body-centered cubic geometry to four equivalent V2+ and four equivalent Ga2+ atoms. All Os–Ga bond lengths are 2.63 Å. Ga2+ is bonded in a body-centered cubic geometry to eight equivalent Os2- atoms.
DOI: 10.17188/1736640
title: Materials Data on Mo(HO2)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: 10.17188/1736641
title: Materials Data on LiFe2(CO3)3 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: 10.17188/1736642
title: Materials Data on Fe7SiO10 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: 10.17188/1736643
title: Materials Data on TiCu2N3 by Materials Project

description: TiCu2N3 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Ti4+ is bonded to six N3- atoms to form corner-sharing TiN6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.02 Å) and four longer (2.06 Å) Ti–N bond lengths. Cu+2.50+ is bonded in a square co-planar geometry to four N3- atoms. There are two shorter (2.02 Å) and two longer (2.06 Å) Cu–N bond lengths. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a square co-planar geometry to two equivalent Ti4+ and two equivalent Cu+2.50+ atoms. In the second N3- site, N3- is bonded to two equivalent Ti4+ and four equivalent Cu+2.50+ atoms to form corner-sharing NTi2Cu4 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1736644
title: Materials Data on TiNb(PO4)3 by Materials Project

description: NbTiP3O12 crystallizes in the trigonal R3c space group. The structure is three-dimensional. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six equivalent PO4 tetrahedra. There is three shorter (1.94 Å) and three longer (1.98 Å) Ti–O bond length. Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six equivalent PO4 tetrahedra. There is three shorter (1.97 Å) and three longer (2.01 Å) Nb–O bond length. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent TiO6 octahedra and corners with two equivalent NbO6 octahedra. The corner-sharing octahedra tilt angles range from 23–27°. There are a spread of P–O bond distances ranging from 1.52–1.56 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Nb5+ and one P5+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one P5+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Nb5+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one P5+ atom.
DOI: 10.17188/1736645
title: Materials Data on NiPtO2 by Materials Project

description: PtNiO2 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Pt2+ is bonded in a linear geometry to two equivalent O2- atoms. Both Pt–O bond lengths are 1.96 Å. Ni2+ is bonded to six equivalent O2- atoms to form edge-sharing NiO6 octahedra. All Ni–O bond lengths are 2.00 Å. O2- is bonded to one Pt2+ and three equivalent Ni2+ atoms to form a mixture of distorted edge and corner-sharing ONi3Pt trigonal pyramids.
DOI: 10.17188/1736646
title: Materials Data on Sr3NbCoO7 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: 10.17188/1736647
title: Materials Data on Na2CoO3 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