cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1742421
title: Materials Data on MnAu3 by Materials Project

description: Au3Mn is Uranium Silicide-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Mn3+ is bonded to twelve equivalent Au1- atoms to form a mixture of face and corner-sharing MnAu12 cuboctahedra. There are six shorter (2.90 Å) and six longer (2.92 Å) Mn–Au bond lengths. Au1- is bonded in a distorted see-saw-like geometry to four equivalent Mn3+ atoms.
DOI: 10.17188/1742422
title: Materials Data on U(PO2)4 by Materials Project

description: U(PO2)4 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. U4+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of U–O bond distances ranging from 2.30–2.41 Å. There are four inequivalent P3+ sites. In the first P3+ site, P3+ is bonded in a water-like geometry to two O2- atoms. There is one shorter (1.53 Å) and one longer (1.54 Å) P–O bond length. In the second P3+ site, P3+ is bonded in a water-like geometry to two O2- atoms. There is one shorter (1.53 Å) and one longer (1.54 Å) P–O bond length. In the third P3+ site, P3+ is bonded in a water-like geometry to two O2- atoms. Both P–O bond lengths are 1.53 Å. In the fourth P3+ site, P3+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.52 Å) and one longer (1.53 Å) P–O bond length. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one U4+ and one P3+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one U4+ and one P3+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one U4+ and one P3+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one U4+ and one P3+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one U4+ and one P3+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one U4+ and one P3+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one U4+ and one P3+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one U4+ and one P3+ atom.
DOI: 10.17188/1742424
title: Materials Data on Cr3(OF)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: 10.17188/1742425
title: Materials Data on Sr(B3O7)2 by Materials Project

description: (SrB6O13)2O2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional and consists of four water molecules and one SrB6O13 framework. In the SrB6O13 framework, Sr is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Sr–O bond distances ranging from 2.59–2.76 Å. There are six inequivalent B sites. In the first B site, B is bonded to four O atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.46–1.54 Å. In the second B site, B is bonded to four O atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.45–1.52 Å. In the third B site, B is bonded in a trigonal planar geometry to three O atoms. There is two shorter (1.34 Å) and one longer (1.47 Å) B–O bond length. In the fourth B site, B is bonded to four O atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.44–1.55 Å. In the fifth B site, B is bonded in a trigonal planar geometry to three O atoms. All B–O bond lengths are 1.37 Å. In the sixth B site, B is bonded in a trigonal planar geometry to three O atoms. There is two shorter (1.37 Å) and one longer (1.38 Å) B–O bond length. There are thirteen inequivalent O sites. In the first O site, O is bonded in a distorted bent 120 degrees geometry to one Sr and two B atoms. In the second O site, O is bonded in a bent 120 degrees geometry to two B atoms. In the third O site, O is bonded in a distorted single-bond geometry to one B and one O atom. The O–O bond length is 1.35 Å. In the fourth O site, O is bonded in a bent 120 degrees geometry to two B atoms. In the fifth O site, O is bonded in a distorted T-shaped geometry to two equivalent Sr and one O atom. The O–O bond length is 1.28 Å. In the sixth O site, O is bonded in a single-bond geometry to one B atom. In the seventh O site, O is bonded in a distorted bent 120 degrees geometry to one Sr and two B atoms. In the eighth O site, O is bonded in a bent 120 degrees geometry to one Sr and one O atom. In the ninth O site, O is bonded in a distorted bent 120 degrees geometry to one Sr and two B atoms. In the tenth O site, O is bonded in a trigonal planar geometry to three B atoms. In the eleventh O site, O is bonded in a distorted bent 120 degrees geometry to one Sr and two B atoms. In the twelfth O site, O is bonded in a distorted bent 120 degrees geometry to one Sr and two B atoms. In the thirteenth O site, O is bonded in a distorted bent 120 degrees geometry to one Sr and two B atoms.
DOI: 10.17188/1742426
title: Materials Data on Li2CoSiO4 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: 10.17188/1742427
title: Materials Data on CaV2CuO7 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: 10.17188/1742428
title: Materials Data on BaSr(CoO3)2 by Materials Project

description: BaSr(CoO3)2 crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with six equivalent BaO12 cuboctahedra, corners with six equivalent CoO6 octahedra, faces with two equivalent BaO12 cuboctahedra, faces with six equivalent SrO12 cuboctahedra, and faces with six equivalent CoO6 octahedra. The corner-sharing octahedral tilt angles are 14°. There are six shorter (2.82 Å) and six longer (2.97 Å) Ba–O bond lengths. Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with six equivalent SrO12 cuboctahedra, corners with six equivalent CoO6 octahedra, faces with two equivalent SrO12 cuboctahedra, faces with six equivalent BaO12 cuboctahedra, and faces with six equivalent CoO6 octahedra. The corner-sharing octahedral tilt angles are 14°. There are six shorter (2.82 Å) and six longer (2.96 Å) Sr–O bond lengths. Co4+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with three equivalent BaO12 cuboctahedra, corners with three equivalent SrO12 cuboctahedra, faces with three equivalent BaO12 cuboctahedra, faces with three equivalent SrO12 cuboctahedra, and faces with two equivalent CoO6 octahedra. All Co–O bond lengths are 1.89 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ba2+, two equivalent Sr2+, and two equivalent Co4+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ba2+, two equivalent Sr2+, and two equivalent Co4+ atoms.
DOI: 10.17188/1742429
title: Materials Data on Co2AsClO4 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: 10.17188/1742430
title: Materials Data on Mg2MnWO6 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: 10.17188/1742431
title: Materials Data on TaAuN2 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: 10.17188/1742432
title: Materials Data on Tb4Ni13C4 by Materials Project

description: Tb4Ni13C4 crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. there are two inequivalent Tb sites. In the first Tb site, Tb is bonded in a 6-coordinate geometry to fourteen Ni atoms. There are a spread of Tb–Ni bond distances ranging from 2.68–3.05 Å. In the second Tb site, Tb is bonded in a 1-coordinate geometry to eleven Ni and four equivalent C atoms. There are a spread of Tb–Ni bond distances ranging from 2.64–3.22 Å. All Tb–C bond lengths are 2.72 Å. There are five inequivalent Ni sites. In the first Ni site, Ni is bonded in a linear geometry to four Tb and two equivalent C atoms. Both Ni–C bond lengths are 1.94 Å. In the second Ni site, Ni is bonded to four equivalent Tb and eight Ni atoms to form NiTb4Ni8 cuboctahedra that share corners with four equivalent CNi6 octahedra and faces with two equivalent NiTb4Ni8 cuboctahedra. The corner-sharing octahedral tilt angles are 34°. There are four shorter (2.43 Å) and four longer (2.52 Å) Ni–Ni bond lengths. In the third Ni site, Ni is bonded in a distorted bent 150 degrees geometry to four Tb and two C atoms. There is one shorter (1.89 Å) and one longer (1.92 Å) Ni–C bond length. In the fourth Ni site, Ni is bonded in a single-bond geometry to four Tb, three Ni, and one C atom. Both Ni–Ni bond lengths are 2.44 Å. The Ni–C bond length is 1.87 Å. In the fifth Ni site, Ni is bonded in a 3-coordinate geometry to three Tb and six Ni atoms. There are two inequivalent C sites. In the first C site, C is bonded in a 7-coordinate geometry to four equivalent Tb, two equivalent Ni, and one C atom. The C–C bond length is 1.36 Å. In the second C site, C is bonded to six Ni atoms to form CNi6 octahedra that share corners with two equivalent NiTb4Ni8 cuboctahedra and corners with two equivalent CNi6 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1742433
title: Materials Data on KFeO2 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: 10.17188/1742434
title: Materials Data on K2CuSbI6 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: 10.17188/1742435
title: Materials Data on YbSiPt by Materials Project

description: YbPtSi crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Yb2+ is bonded in a 4-coordinate geometry to six equivalent Si4- atoms. There are a spread of Yb–Si bond distances ranging from 3.03–3.24 Å. Pt2+ is bonded to four equivalent Si4- atoms to form a mixture of distorted edge and corner-sharing PtSi4 trigonal pyramids. There are a spread of Pt–Si bond distances ranging from 2.48–2.58 Å. Si4- is bonded in a 4-coordinate geometry to six equivalent Yb2+ and four equivalent Pt2+ atoms.
DOI: 10.17188/1742436
title: Materials Data on CsHgBrCl2 by Materials Project

description: CsHgBrCl2 is (Cubic) Perovskite-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Cs1+ is bonded to four equivalent Br1- and eight equivalent Cl1- atoms to form CsBr4Cl8 cuboctahedra that share corners with twelve equivalent CsBr4Cl8 cuboctahedra, faces with six equivalent CsBr4Cl8 cuboctahedra, and faces with eight equivalent HgBr2Cl4 octahedra. All Cs–Br bond lengths are 3.85 Å. All Cs–Cl bond lengths are 3.91 Å. Hg2+ is bonded to two equivalent Br1- and four equivalent Cl1- atoms to form HgBr2Cl4 octahedra that share corners with six equivalent HgBr2Cl4 octahedra and faces with eight equivalent CsBr4Cl8 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. Both Hg–Br bond lengths are 2.81 Å. All Hg–Cl bond lengths are 2.72 Å. Br1- is bonded to four equivalent Cs1+ and two equivalent Hg2+ atoms to form a mixture of distorted edge and corner-sharing BrCs4Hg2 octahedra. The corner-sharing octahedral tilt angles are 0°. Cl1- is bonded in a distorted linear geometry to four equivalent Cs1+ and two equivalent Hg2+ atoms.
DOI: 10.17188/1742437
title: Materials Data on Mg16Al12Te by Materials Project

description: Mg16Al12Te crystallizes in the cubic I-43m space group. The structure is three-dimensional. there are two inequivalent Mg sites. In the first Mg site, Mg is bonded in a 12-coordinate geometry to seven Mg and five equivalent Al atoms. There are a spread of Mg–Mg bond distances ranging from 3.06–3.20 Å. There are a spread of Mg–Al bond distances ranging from 2.90–3.14 Å. In the second Mg site, Mg is bonded in a 1-coordinate geometry to three equivalent Mg, six equivalent Al, and one Te atom. All Mg–Al bond lengths are 3.11 Å. The Mg–Te bond length is 3.08 Å. Al is bonded in a 11-coordinate geometry to seven Mg, three equivalent Al, and one Te atom. There are one shorter (2.79 Å) and two longer (2.81 Å) Al–Al bond lengths. The Al–Te bond length is 3.28 Å. Te is bonded in a distorted tetrahedral geometry to four equivalent Mg and twelve equivalent Al atoms.
DOI: 10.17188/1742438
title: Materials Data on Sr5(IO6)2 by Materials Project

description: Sr5(O6I)2 crystallizes in the trigonal R-3c space group. The structure is three-dimensional. there are four inequivalent Sr sites. In the first Sr site, Sr is bonded in a 11-coordinate geometry to eight O atoms. There are a spread of Sr–O bond distances ranging from 2.63–3.08 Å. In the second Sr site, Sr is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Sr–O bond distances ranging from 2.47–2.93 Å. In the third Sr site, Sr is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Sr–O bond distances ranging from 2.50–2.84 Å. In the fourth Sr site, Sr is bonded to six equivalent O atoms to form distorted SrO6 pentagonal pyramids that share edges with three equivalent IO6 octahedra. All Sr–O bond lengths are 2.45 Å. There are six inequivalent O sites. In the first O site, O is bonded in a 4-coordinate geometry to three Sr and one I atom. The O–I bond length is 1.93 Å. In the second O site, O is bonded to three Sr and one I atom to form a mixture of corner and edge-sharing OSr3I tetrahedra. The O–I bond length is 1.92 Å. In the third O site, O is bonded in a 5-coordinate geometry to four Sr and one I atom. The O–I bond length is 1.91 Å. In the fourth O site, O is bonded in a 4-coordinate geometry to three Sr and one I atom. The O–I bond length is 1.89 Å. In the fifth O site, O is bonded in a 4-coordinate geometry to three Sr and one I atom. The O–I bond length is 1.90 Å. In the sixth O site, O is bonded in a 5-coordinate geometry to four Sr and one I atom. The O–I bond length is 1.93 Å. There are three inequivalent I sites. In the first I site, I is bonded in an octahedral geometry to six O atoms. In the second I site, I is bonded in an octahedral geometry to six equivalent O atoms. In the third I site, I is bonded to six O atoms to form IO6 octahedra that share an edgeedge with one SrO6 pentagonal pyramid.
DOI: 10.17188/1742439
title: Materials Data on TbTl(PSe3)2 by Materials Project

description: TbTl(PSe3)2 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. Tb3+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Tb–Se bond distances ranging from 2.99–3.13 Å. Tl1+ is bonded in a 9-coordinate geometry to nine Se2- atoms. There are a spread of Tl–Se bond distances ranging from 3.29–3.94 Å. There are two inequivalent P4+ sites. In the first P4+ site, P4+ is bonded in a trigonal non-coplanar geometry to three Se2- atoms. There are a spread of P–Se bond distances ranging from 2.16–2.25 Å. In the second P4+ site, P4+ is bonded in a trigonal non-coplanar geometry to three Se2- atoms. There are a spread of P–Se bond distances ranging from 2.19–2.25 Å. There are six inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 4-coordinate geometry to one Tb3+, two equivalent Tl1+, and one P4+ atom. In the second Se2- site, Se2- is bonded in a 1-coordinate geometry to one Tb3+, two equivalent Tl1+, and one P4+ atom. In the third Se2- site, Se2- is bonded in a 3-coordinate geometry to two equivalent Tb3+, one Tl1+, and one P4+ atom. In the fourth Se2- site, Se2- is bonded in a 1-coordinate geometry to three equivalent Tl1+ and one P4+ atom. In the fifth Se2- site, Se2- is bonded in a 3-coordinate geometry to two equivalent Tb3+ and one P4+ atom. In the sixth Se2- site, Se2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Tb3+, one Tl1+, and one P4+ atom.
DOI: 10.17188/1742440
title: Materials Data on Mn3(FeN2)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: 10.17188/1742441
title: Materials Data on MgZn by Materials Project

description: MgZn crystallizes in the trigonal P-3m1 space group. The structure is two-dimensional and consists of one MgZn sheet oriented in the (0, 0, 1) direction. Mg is bonded to three equivalent Zn atoms to form distorted corner-sharing MgZn3 cuboctahedra. All Mg–Zn bond lengths are 2.87 Å. Zn is bonded in a 12-coordinate geometry to three equivalent Mg and three equivalent Zn atoms. All Zn–Zn bond lengths are 2.69 Å.
DOI: 10.17188/1742442
title: Materials Data on NdP2(HO4)2 by Materials Project

description: NdP2(HO3)2O2 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is two-dimensional and consists of four oxygen molecules and two NdP2(HO3)2 sheets oriented in the (0, 0, 1) direction. In each NdP2(HO3)2 sheet, Nd is bonded to seven O atoms to form distorted NdO7 pentagonal bipyramids that share corners with five PHO3 tetrahedra, edges with two equivalent NdO7 pentagonal bipyramids, and an edgeedge with one PHO3 tetrahedra. There are a spread of Nd–O bond distances ranging from 2.34–2.59 Å. There are two inequivalent P sites. In the first P site, P is bonded to one H and three O atoms to form distorted PHO3 tetrahedra that share corners with two equivalent NdO7 pentagonal bipyramids. The P–H bond length is 1.40 Å. There are a spread of P–O bond distances ranging from 1.53–1.55 Å. In the second P site, P is bonded to one H and three O atoms to form distorted PHO3 tetrahedra that share corners with three equivalent NdO7 pentagonal bipyramids and an edgeedge with one NdO7 pentagonal bipyramid. The P–H bond length is 1.41 Å. There are a spread of P–O bond distances ranging from 1.52–1.56 Å. There are two inequivalent H sites. In the first H site, H is bonded in a single-bond geometry to one P atom. In the second H site, H is bonded in a single-bond geometry to one P atom. There are six inequivalent O sites. In the first O site, O is bonded in a distorted bent 150 degrees geometry to one Nd and one P atom. In the second O site, O is bonded in a 1-coordinate geometry to two equivalent Nd and one P atom. In the third O site, O is bonded in a 1-coordinate geometry to two equivalent Nd and one P atom. In the fourth O site, O is bonded in a distorted bent 150 degrees geometry to one Nd and one P atom. In the fifth O site, O is bonded in a distorted bent 120 degrees geometry to one Nd and one P atom. In the sixth O site, O is bonded in a single-bond geometry to one P atom.
DOI: 10.17188/1742443
title: Materials Data on VAgO3 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: 10.17188/1742444
title: Materials Data on PrSe2 by Materials Project

description: PrSe2 crystallizes in the tetragonal P-4b2 space group. The structure is three-dimensional. Pr4+ is bonded in a 9-coordinate geometry to nine Se2- atoms. There are a spread of Pr–Se bond distances ranging from 3.03–3.25 Å. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to five equivalent Pr4+ atoms to form a mixture of distorted corner and edge-sharing SePr5 trigonal bipyramids. In the second Se2- site, Se2- is bonded in a 8-coordinate geometry to four equivalent Pr4+ and two equivalent Se2- atoms. There are one shorter (2.73 Å) and one longer (3.23 Å) Se–Se bond lengths. In the third Se2- site, Se2- is bonded in a 6-coordinate geometry to four equivalent Pr4+ and four equivalent Se2- atoms. In the fourth Se2- site, Se2- is bonded in a 8-coordinate geometry to four equivalent Pr4+ atoms.
DOI: 10.17188/1742445
title: Materials Data on LaGe3Ru by Materials Project

description: LaRuGe3 crystallizes in the tetragonal I4mm space group. The structure is three-dimensional. La is bonded in a 12-coordinate geometry to five equivalent Ru and twelve Ge atoms. There are one shorter (3.49 Å) and four longer (3.54 Å) La–Ru bond lengths. There are a spread of La–Ge bond distances ranging from 3.24–3.46 Å. Ru is bonded in a 5-coordinate geometry to five equivalent La and five Ge atoms. There are one shorter (2.39 Å) and four longer (2.46 Å) Ru–Ge bond lengths. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 1-coordinate geometry to four equivalent La, one Ru, and four equivalent Ge atoms. All Ge–Ge bond lengths are 2.78 Å. In the second Ge site, Ge is bonded in a 2-coordinate geometry to four equivalent La, two equivalent Ru, and two equivalent Ge atoms.
DOI: 10.17188/1742446
title: Materials Data on Sr3Dy by Materials Project

description: Sr3Dy is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Sr is bonded to eight equivalent Sr and four equivalent Dy atoms to form distorted SrSr8Dy4 cuboctahedra that share corners with four equivalent DySr12 cuboctahedra, corners with fourteen equivalent SrSr8Dy4 cuboctahedra, edges with six equivalent DySr12 cuboctahedra, edges with twelve equivalent SrSr8Dy4 cuboctahedra, faces with four equivalent DySr12 cuboctahedra, and faces with sixteen equivalent SrSr8Dy4 cuboctahedra. There are a spread of Sr–Sr bond distances ranging from 3.92–4.17 Å. There are two shorter (3.98 Å) and two longer (4.05 Å) Sr–Dy bond lengths. Dy is bonded to twelve equivalent Sr atoms to form DySr12 cuboctahedra that share corners with six equivalent DySr12 cuboctahedra, corners with twelve equivalent SrSr8Dy4 cuboctahedra, edges with eighteen equivalent SrSr8Dy4 cuboctahedra, faces with eight equivalent DySr12 cuboctahedra, and faces with twelve equivalent SrSr8Dy4 cuboctahedra.
DOI: 10.17188/1742447
title: Materials Data on MnNi(BiO3)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