cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1736389
title: Materials Data on NaCu2H3(SO5)2 by Materials Project

description: NaCu2H3(SO5)2 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. Na1+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.59–2.70 Å. Cu2+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with four SO4 tetrahedra and edges with two equivalent CuO6 octahedra. There are a spread of Cu–O bond distances ranging from 1.96–2.40 Å. There are three 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 1.00 Å. In the second 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 third H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.10 Å) and one longer (1.36 Å) H–O bond length. There are two inequivalent S6+ sites. In the first S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with four equivalent CuO6 octahedra. The corner-sharing octahedra tilt angles range from 44–50°. There are a spread of S–O bond distances ranging from 1.46–1.51 Å. In the second S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with four equivalent CuO6 octahedra. The corner-sharing octahedra tilt angles range from 45–51°. There are a spread of S–O bond distances ranging from 1.46–1.51 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Na1+ and one S6+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Na1+ and one S6+ atom. In the third O2- site, O2- is bonded to two equivalent Cu2+ and two H1+ atoms to form distorted corner-sharing OCu2H2 tetrahedra. In the fourth O2- site, O2- is bonded to two equivalent Cu2+ and two H1+ atoms to form distorted corner-sharing OCu2H2 tetrahedra. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Cu2+, and one S6+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Cu2+, and one S6+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to one Na1+, two equivalent Cu2+, and one S6+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to one Na1+, two equivalent Cu2+, and one S6+ atom.
DOI: 10.17188/1736390
title: Materials Data on La3Ta(Cl3O2)2 by Materials Project

description: La3TaO4Cl6 crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional. La3+ is bonded in a 2-coordinate geometry to two equivalent O2- and six Cl1- atoms. Both La–O bond lengths are 2.40 Å. There are a spread of La–Cl bond distances ranging from 2.93–3.12 Å. Ta5+ is bonded to five O2- atoms to form corner-sharing TaO5 trigonal bipyramids. There is three shorter (1.91 Å) and two longer (2.01 Å) Ta–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to two equivalent La3+ and one Ta5+ atom. In the second O2- site, O2- is bonded in a linear geometry to two equivalent Ta5+ atoms. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 3-coordinate geometry to three equivalent La3+ atoms. In the second Cl1- site, Cl1- is bonded in a 3-coordinate geometry to three equivalent La3+ atoms.
DOI: 10.17188/1736391
title: Materials Data on Co2Pb3N4 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: 10.17188/1736392
title: Materials Data on Hg2ClO by Materials Project

description: Hg2OCl crystallizes in the monoclinic C2/c space group. The structure is one-dimensional and consists of two Hg2OCl ribbons oriented in the (1, 0, 1) direction. there are three inequivalent Hg+1.50+ sites. In the first Hg+1.50+ site, Hg+1.50+ is bonded in a linear geometry to two equivalent O2- atoms. Both Hg–O bond lengths are 2.04 Å. In the second Hg+1.50+ site, Hg+1.50+ is bonded in a distorted linear geometry to two equivalent O2- and two equivalent Cl1- atoms. Both Hg–O bond lengths are 2.05 Å. Both Hg–Cl bond lengths are 3.01 Å. In the third Hg+1.50+ site, Hg+1.50+ is bonded in a distorted L-shaped geometry to one O2- and one Cl1- atom. The Hg–O bond length is 2.53 Å. The Hg–Cl bond length is 2.47 Å. O2- is bonded in a distorted trigonal non-coplanar geometry to three Hg+1.50+ atoms. Cl1- is bonded in a 1-coordinate geometry to two Hg+1.50+ atoms.
DOI: 10.17188/1736394
title: Materials Data on TlSO4 by Materials Project

description: TlSO4 crystallizes in the trigonal R32 space group. The structure is two-dimensional and consists of three thallium molecules and three Tl(SO4)2 sheets oriented in the (0, 0, 1) direction. In each Tl(SO4)2 sheet, Tl is bonded to six equivalent O atoms to form distorted TlO6 pentagonal pyramids that share corners with six equivalent SO4 tetrahedra. All Tl–O bond lengths are 2.29 Å. S is bonded to four O atoms to form SO4 tetrahedra that share corners with three equivalent TlO6 pentagonal pyramids. There is one shorter (1.47 Å) and three longer (1.50 Å) S–O bond length. There are two inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one S atom. In the second O site, O is bonded in a distorted bent 120 degrees geometry to one Tl and one S atom.
DOI: 10.17188/1736395
title: Materials Data on LuZn3 by Materials Project

description: LuZn3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Lu is bonded in a 11-coordinate geometry to fourteen Zn atoms. There are a spread of Lu–Zn bond distances ranging from 2.95–3.40 Å. There are three inequivalent Zn sites. In the first Zn site, Zn is bonded in a 10-coordinate geometry to five equivalent Lu and five Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.57–2.74 Å. In the second Zn site, Zn is bonded in a 12-coordinate geometry to five equivalent Lu and seven Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.56–3.03 Å. In the third Zn site, Zn is bonded in a 10-coordinate geometry to four equivalent Lu and six Zn atoms.
DOI: 10.17188/1736397
title: Materials Data on NaTl2Sn by Materials Project

description: NaTl2Sn crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two NaTl2Sn ribbons oriented in the (1, 0, 0) direction. Na is bonded in a linear geometry to two equivalent Tl atoms. Both Na–Tl bond lengths are 3.11 Å. Tl is bonded in a linear geometry to one Na and one Sn atom. The Tl–Sn bond length is 2.78 Å. Sn is bonded in a linear geometry to two equivalent Tl atoms.
DOI: 10.17188/1736398
title: Materials Data on Li6Mn3Sb3O16 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: 10.17188/1736399
title: Materials Data on NaMgIn2 by Materials Project

description: NaMgIn2 crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two NaMgIn2 ribbons oriented in the (1, 0, 0) direction. Na is bonded in a linear geometry to two equivalent In atoms. Both Na–In bond lengths are 3.19 Å. Mg is bonded in a linear geometry to two equivalent In atoms. Both Mg–In bond lengths are 2.95 Å. In is bonded in a linear geometry to one Na and one Mg atom.
DOI: 10.17188/1736400
title: Materials Data on Ca2AlWO5 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: 10.17188/1736401
title: Materials Data on TiCrCuS4 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: 10.17188/1736402
title: Materials Data on Li2FeBO4 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: 10.17188/1736403
title: Materials Data on LaCoO3 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: 10.17188/1736404
title: Materials Data on WOF4 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: 10.17188/1736405
title: Materials Data on Hf2H2Pd by Materials Project

description: Hf2PdH2 is alpha bismuth trifluoride-derived structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Hf is bonded in a 8-coordinate geometry to four equivalent Pd and four equivalent H atoms. All Hf–Pd bond lengths are 2.86 Å. All Hf–H bond lengths are 2.08 Å. Pd is bonded in a body-centered cubic geometry to eight equivalent Hf atoms. H is bonded to four equivalent Hf atoms to form a mixture of edge and corner-sharing HHf4 tetrahedra.
DOI: 10.17188/1736406
title: Materials Data on Li3V2(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: 10.17188/1736407
title: Materials Data on UNi(OF2)3 by Materials Project

description: UNi(OF2)3 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. U is bonded in a 1-coordinate geometry to one O and eight F atoms. The U–O bond length is 1.84 Å. There are a spread of U–F bond distances ranging from 2.16–2.60 Å. Ni is bonded in an octahedral geometry to two equivalent O and four F atoms. Both Ni–O bond lengths are 1.95 Å. There are two shorter (2.03 Å) and two longer (2.04 Å) Ni–F bond lengths. There are two inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Ni atom. In the second O site, O is bonded in a single-bond geometry to one U atom. There are three inequivalent F sites. In the first F site, F is bonded in a distorted bent 150 degrees geometry to one U and one Ni atom. In the second F site, F is bonded in a distorted bent 120 degrees geometry to one U and one Ni atom. In the third F site, F is bonded in a distorted bent 120 degrees geometry to two equivalent U atoms.
DOI: 10.17188/1736408
title: Materials Data on Sc2TlPd by Materials Project

description: Sc2PdTl crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two Sc2PdTl ribbons oriented in the (1, 0, 0) direction. Sc is bonded in a linear geometry to one Pd and one Tl atom. The Sc–Pd bond length is 2.38 Å. The Sc–Tl bond length is 2.81 Å. Pd is bonded in a linear geometry to two equivalent Sc atoms. Tl is bonded in a linear geometry to two equivalent Sc atoms.
DOI: 10.17188/1736409
title: Materials Data on RbH4CN3 by Materials Project

description: RbCN3H4 crystallizes in the orthorhombic Pnma space group. The structure is two-dimensional and consists of two RbCN3H4 sheets oriented in the (0, 1, 0) direction. Rb1+ is bonded in a 4-coordinate geometry to two equivalent N3- and two equivalent H1+ atoms. Both Rb–N bond lengths are 3.14 Å. Both Rb–H bond lengths are 2.95 Å. C4+ is bonded in a trigonal planar geometry to three N3- atoms. There is two shorter (1.35 Å) and one longer (1.39 Å) C–N bond length. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted trigonal planar geometry to one C4+ and two equivalent H1+ atoms. Both N–H bond lengths are 1.03 Å. In the second N3- site, N3- is bonded in a water-like geometry to one Rb1+, one C4+, and one H1+ atom. The N–H bond length is 1.02 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one Rb1+ and one N3- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom.
DOI: 10.17188/1736410
title: Materials Data on ZnS 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: 10.17188/1736412
title: Materials Data on Li3Cr(PO4)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: 10.17188/1736413
title: Materials Data on Ge3Pb3O10 by Materials Project

description: (PbGeO3)6O2 crystallizes in the trigonal R-3 space group. The structure is three-dimensional and consists of three hydrogen peroxide molecules and one PbGeO3 framework. In the PbGeO3 framework, Pb+2.67+ is bonded to five O2- atoms to form distorted PbO5 square pyramids that share corners with two equivalent PbO5 square pyramids, corners with five equivalent GeO4 tetrahedra, and edges with three equivalent PbO5 square pyramids. There are a spread of Pb–O bond distances ranging from 2.31–2.59 Å. Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with five equivalent PbO5 square pyramids and corners with two equivalent GeO4 tetrahedra. There are a spread of Ge–O bond distances ranging from 1.76–1.80 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent Ge4+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Pb+2.67+ and one Ge4+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Pb+2.67+ and one Ge4+ atom.
DOI: 10.17188/1736414
title: Materials Data on Mn7Sb4 by Materials Project

description: Mn7Sb4 crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. there are four inequivalent Mn sites. In the first Mn site, Mn is bonded in a 11-coordinate geometry to five Mn and six Sb atoms. There are a spread of Mn–Mn bond distances ranging from 2.71–2.93 Å. There are three shorter (2.86 Å) and three longer (2.91 Å) Mn–Sb bond lengths. In the second Mn site, Mn is bonded in a 6-coordinate geometry to eight Mn and six Sb atoms. There are a spread of Mn–Mn bond distances ranging from 2.74–2.91 Å. There are three shorter (2.91 Å) and three longer (2.95 Å) Mn–Sb bond lengths. In the third Mn site, Mn is bonded to six equivalent Mn and five Sb atoms to form a mixture of distorted face and corner-sharing MnMn6Sb5 trigonal bipyramids. There are three shorter (2.56 Å) and two longer (2.82 Å) Mn–Sb bond lengths. In the fourth Mn site, Mn is bonded to six Mn and five Sb atoms to form a mixture of distorted face and corner-sharing MnMn6Sb5 trigonal bipyramids. There are a spread of Mn–Sb bond distances ranging from 2.57–2.80 Å. There are three inequivalent Sb sites. In the first Sb site, Sb is bonded in a 10-coordinate geometry to ten Mn atoms. In the second Sb site, Sb is bonded in a 8-coordinate geometry to eight Mn atoms. In the third Sb site, Sb is bonded in a 5-coordinate geometry to eleven Mn atoms.
DOI: 10.17188/1736415
title: Materials Data on Fe2Te4ClO12 by Materials Project

description: Fe2Te4O12Cl crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Fe+2.50+ is bonded to six O2- atoms to form edge-sharing FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.96–2.09 Å. There are two inequivalent Te5+ sites. In the first Te5+ site, Te5+ is bonded in a 3-coordinate geometry to three O2- and one Cl1- atom. There are a spread of Te–O bond distances ranging from 1.88–1.96 Å. The Te–Cl bond length is 3.11 Å. In the second Te5+ site, Te5+ is bonded in a distorted see-saw-like geometry to four O2- and one Cl1- atom. There are a spread of Te–O bond distances ranging from 1.86–2.02 Å. The Te–Cl bond length is 3.14 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to two Te5+ and one Cl1- atom. The O–Cl bond length is 3.30 Å. In the second O2- site, O2- is bonded in a trigonal planar geometry to two equivalent Fe+2.50+, one Te5+, and one Cl1- atom. The O–Cl bond length is 3.45 Å. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Te5+ and two equivalent Cl1- atoms. There are one shorter (3.18 Å) and one longer (3.35 Å) O–Cl bond lengths. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Fe+2.50+, one Te5+, and one Cl1- atom. The O–Cl bond length is 3.23 Å. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to one Fe+2.50+ and one Te5+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Fe+2.50+ and one Te5+ atom. Cl1- is bonded in a 12-coordinate geometry to four Te5+ and ten O2- atoms.
DOI: 10.17188/1736416
title: Materials Data on ThAu3 by Materials Project

description: ThAu3 is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Th is bonded in a distorted body-centered cubic geometry to fourteen Au atoms. There are eight shorter (3.06 Å) and six longer (3.54 Å) Th–Au bond lengths. There are two inequivalent Au sites. In the first Au site, Au is bonded to four equivalent Th and four equivalent Au atoms to form a mixture of distorted edge, corner, and face-sharing AuTh4Au4 tetrahedra. All Au–Au bond lengths are 3.06 Å. In the second Au site, Au is bonded in a 8-coordinate geometry to six equivalent Th and eight equivalent Au atoms.
DOI: 10.17188/1736417
title: Materials Data on ErAlNi4 by Materials Project

description: ErNi4Al crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Er is bonded in a 6-coordinate geometry to fifteen Ni and three equivalent Al atoms. There are three shorter (2.90 Å) and twelve longer (3.16 Å) Er–Ni bond lengths. All Er–Al bond lengths are 2.90 Å. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded to three equivalent Er, six equivalent Ni, and three equivalent Al atoms to form NiEr3Al3Ni6 cuboctahedra that share corners with nine equivalent AlEr3Ni9 cuboctahedra, corners with twelve equivalent NiEr4Al2Ni6 cuboctahedra, edges with six equivalent NiEr3Al3Ni6 cuboctahedra, faces with three equivalent AlEr3Ni9 cuboctahedra, and faces with twenty NiEr3Al3Ni6 cuboctahedra. All Ni–Ni bond lengths are 2.40 Å. All Ni–Al bond lengths are 2.90 Å. In the second Ni site, Ni is bonded to four equivalent Er, six Ni, and two equivalent Al atoms to form distorted NiEr4Al2Ni6 cuboctahedra that share corners with four equivalent AlEr3Ni9 cuboctahedra, corners with twenty NiEr3Al3Ni6 cuboctahedra, edges with ten equivalent NiEr4Al2Ni6 cuboctahedra, faces with six equivalent AlEr3Ni9 cuboctahedra, and faces with sixteen NiEr3Al3Ni6 cuboctahedra. There are two shorter (2.48 Å) and two longer (2.54 Å) Ni–Ni bond lengths. Both Ni–Al bond lengths are 2.42 Å. Al is bonded to three equivalent Er and nine Ni atoms to form distorted AlEr3Ni9 cuboctahedra that share corners with twenty-one NiEr3Al3Ni6 cuboctahedra, edges with six equivalent AlEr3Ni9 cuboctahedra, faces with two equivalent AlEr3Ni9 cuboctahedra, and faces with twenty-one NiEr3Al3Ni6 cuboctahedra.
DOI: 10.17188/1736418
title: Materials Data on Zr(CdN)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: 10.17188/1736419
title: Materials Data on CaTiSb(PO4)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: 10.17188/1736420
title: Materials Data on MnCdPd2 by Materials Project

description: MnPd2Cd crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two MnPd2Cd ribbons oriented in the (1, 0, 0) direction. Mn is bonded in a linear geometry to two equivalent Pd atoms. Both Mn–Pd bond lengths are 2.39 Å. Pd is bonded in a linear geometry to one Mn and one Cd atom. The Pd–Cd bond length is 2.66 Å. Cd is bonded in a linear geometry to two equivalent Pd atoms.
DOI: 10.17188/1736421
title: Materials Data on NbSnRu2 by Materials Project

description: NbRu2Sn crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two NbRu2Sn ribbons oriented in the (1, 0, 0) direction. Nb is bonded in a linear geometry to two equivalent Ru atoms. Both Nb–Ru bond lengths are 2.16 Å. Ru is bonded in a linear geometry to one Nb and one Sn atom. The Ru–Sn bond length is 2.60 Å. Sn is bonded in a linear geometry to two equivalent Ru atoms.
DOI: 10.17188/1736422
title: Materials Data on MnPCO4 by Materials Project

description: MnPO3CO crystallizes in the orthorhombic Pna2_1 space group. The structure is two-dimensional and consists of four formaldehyde molecules and two MnPO3 sheets oriented in the (0, 0, 1) direction. In each MnPO3 sheet, Mn7+ is bonded in a 4-coordinate geometry to three O2- atoms. There are a spread of Mn–O bond distances ranging from 2.02–2.05 Å. P5+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of P–O bond distances ranging from 1.54–1.56 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one Mn7+ and one P5+ atom. In the second O2- site, O2- is bonded in a water-like geometry to one Mn7+ and one P5+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Mn7+ and one P5+ atom.
DOI: 10.17188/1736424
title: Materials Data on Li3Y(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: 10.17188/1736425
title: Materials Data on MnH10CNCl3O2 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