cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1753644
title: Materials Data on Lu(AlCu)6 by Materials Project

description: Lu(CuAl)6 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. Lu is bonded in a 12-coordinate geometry to twelve Cu and eight Al atoms. There are four shorter (3.19 Å) and eight longer (3.29 Å) Lu–Cu bond lengths. There are a spread of Lu–Al bond distances ranging from 2.95–3.08 Å. There are two inequivalent Cu sites. In the first Cu site, Cu is bonded in a 12-coordinate geometry to two equivalent Lu, four Cu, and six Al atoms. There are two shorter (2.51 Å) and two longer (2.53 Å) Cu–Cu bond lengths. There are a spread of Cu–Al bond distances ranging from 2.52–2.63 Å. In the second Cu site, Cu is bonded in a 12-coordinate geometry to two equivalent Lu, four equivalent Cu, and six Al atoms. There are a spread of Cu–Al bond distances ranging from 2.60–2.73 Å. There are three inequivalent Al sites. In the first Al site, Al is bonded in a 10-coordinate geometry to one Lu, six Cu, and three Al atoms. There are one shorter (2.63 Å) and two longer (2.83 Å) Al–Al bond lengths. In the second Al site, Al is bonded in a 8-coordinate geometry to one Lu, six Cu, and one Al atom. The Al–Al bond length is 2.64 Å. In the third Al site, Al is bonded in a 12-coordinate geometry to two equivalent Lu, six Cu, and two equivalent Al atoms.
DOI: 10.17188/1753645
title: Materials Data on Na3Au by Materials Project

description: Na3Au is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are two inequivalent Na sites. In the first Na site, Na is bonded to four equivalent Na and four equivalent Au atoms to form a mixture of distorted face, edge, and corner-sharing NaNa4Au4 tetrahedra. All Na–Na bond lengths are 3.19 Å. All Na–Au bond lengths are 3.19 Å. In the second Na site, Na is bonded in a 8-coordinate geometry to eight equivalent Na and six equivalent Au atoms. All Na–Au bond lengths are 3.68 Å. Au is bonded in a body-centered cubic geometry to fourteen Na atoms.
DOI: 10.17188/1753647
title: Materials Data on SnPtSe by Materials Project

description: PtSnSe is Spinel-like structured and crystallizes in the cubic P2_13 space group. The structure is three-dimensional. Pt2- is bonded to three equivalent Sn4+ and three equivalent Se2- atoms to form PtSn3Se3 octahedra that share corners with twelve equivalent PtSn3Se3 octahedra, corners with three equivalent SnPt3Se tetrahedra, and corners with three equivalent SeSnPt3 trigonal pyramids. The corner-sharing octahedra tilt angles range from 63–64°. All Pt–Sn bond lengths are 2.67 Å. All Pt–Se bond lengths are 2.63 Å. Sn4+ is bonded to three equivalent Pt2- and one Se2- atom to form SnPt3Se tetrahedra that share corners with three equivalent PtSn3Se3 octahedra, corners with six equivalent SnPt3Se tetrahedra, and corners with nine equivalent SeSnPt3 trigonal pyramids. The corner-sharing octahedral tilt angles are 80°. The Sn–Se bond length is 2.70 Å. Se2- is bonded to three equivalent Pt2- and one Sn4+ atom to form SeSnPt3 trigonal pyramids that share corners with three equivalent PtSn3Se3 octahedra, corners with nine equivalent SnPt3Se tetrahedra, and corners with six equivalent SeSnPt3 trigonal pyramids. The corner-sharing octahedral tilt angles are 79°.
DOI: 10.17188/1753648
title: Materials Data on NaSm2Se3 by Materials Project

description: NaSm2Se3 is Caswellsilverite-like structured and crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. Na1+ is bonded to six Se2- atoms to form NaSe6 octahedra that share corners with two equivalent NaSe6 octahedra, corners with four equivalent SmSe6 octahedra, edges with two equivalent NaSe6 octahedra, and edges with ten equivalent SmSe6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.95 Å) and four longer (2.98 Å) Na–Se bond lengths. Sm+2.50+ is bonded to six Se2- atoms to form SmSe6 octahedra that share corners with two equivalent NaSe6 octahedra, corners with four equivalent SmSe6 octahedra, edges with five equivalent NaSe6 octahedra, and edges with seven equivalent SmSe6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Sm–Se bond distances ranging from 2.94–2.98 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to two equivalent Na1+ and four equivalent Sm+2.50+ atoms to form a mixture of corner and edge-sharing SeNa2Sm4 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the second Se2- site, Se2- is bonded to two equivalent Na1+ and four equivalent Sm+2.50+ atoms to form a mixture of corner and edge-sharing SeNa2Sm4 octahedra. The corner-sharing octahedra tilt angles range from 0–2°.
DOI: 10.17188/1753649
title: Materials Data on CaTi8Mn(PO4)12 by Materials Project

description: CaTi8Mn(PO4)12 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Ca2+ is bonded in a distorted hexagonal planar geometry to six equivalent O2- atoms. All Ca–O bond lengths are 2.41 Å. There are four inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six equivalent PO4 tetrahedra. There is three shorter (1.93 Å) and three longer (1.97 Å) Ti–O bond length. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six equivalent PO4 tetrahedra. There is three shorter (1.93 Å) and three longer (1.99 Å) Ti–O bond length. In the third Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six PO4 tetrahedra. There is three shorter (1.89 Å) and three longer (2.05 Å) Ti–O bond length. In the fourth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six PO4 tetrahedra. There is three shorter (1.88 Å) and three longer (2.05 Å) Ti–O bond length. Mn2+ is bonded in a distorted hexagonal planar geometry to six equivalent O2- atoms. All Mn–O bond lengths are 2.35 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four TiO6 octahedra. The corner-sharing octahedra tilt angles range from 27–43°. There is two shorter (1.53 Å) and two longer (1.56 Å) P–O bond length. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four TiO6 octahedra. The corner-sharing octahedra tilt angles range from 26–41°. There are a spread of P–O bond distances ranging from 1.53–1.55 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ 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 Ti4+ 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. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Ti4+, one Mn2+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+, one Ti4+, and one P5+ atom.
DOI: 10.17188/1753650
title: Materials Data on Cu6NiO6 by Materials Project

description: NiCu6O6 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ni2+ is bonded in an octahedral geometry to six equivalent O2- atoms. All Ni–O bond lengths are 1.90 Å. Cu+1.67+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Cu–O bond lengths are 2.06 Å. O2- is bonded to one Ni2+ and four equivalent Cu+1.67+ atoms to form a mixture of corner and edge-sharing OCu4Ni square pyramids.
DOI: 10.17188/1753651
title: Materials Data on NaCo3As3(HO6)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: 10.17188/1753652
title: Materials Data on Sr2Mg by Materials Project

description: Sr2Mg1 crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of two Sr2Mg1 sheets oriented in the (1, 0, 0) direction. there are two inequivalent Sr sites. In the first Sr site, Sr is bonded in a 4-coordinate geometry to four equivalent Mg atoms. All Sr–Mg bond lengths are 3.63 Å. In the second Sr site, Sr is bonded in a 4-coordinate geometry to four equivalent Mg atoms. All Sr–Mg bond lengths are 3.62 Å. Mg is bonded in a body-centered cubic geometry to eight Sr atoms.
DOI: 10.17188/1753653
title: Materials Data on LiLuF2 by Materials Project

description: LiLuF2 crystallizes in the tetragonal I4_1/a space group. The structure is three-dimensional. Li is bonded in a square co-planar geometry to four equivalent F atoms. There are two shorter (2.47 Å) and two longer (2.50 Å) Li–F bond lengths. Lu is bonded in a distorted hexagonal planar geometry to six equivalent F atoms. There are a spread of Lu–F bond distances ranging from 2.30–2.33 Å. F is bonded in a 5-coordinate geometry to two equivalent Li and three equivalent Lu atoms.
DOI: 10.17188/1753654
title: Materials Data on EuAl8SiAu4 by Materials Project

description: EuAu4Al8Si crystallizes in the tetragonal P4mm space group. The structure is three-dimensional. Eu is bonded in a 8-coordinate geometry to four equivalent Au, eight Al, and four equivalent Si atoms. All Eu–Au bond lengths are 3.33 Å. There are four shorter (3.42 Å) and four longer (3.52 Å) Eu–Al bond lengths. All Eu–Si bond lengths are 3.23 Å. There are four inequivalent Au sites. In the first Au site, Au is bonded in a body-centered cubic geometry to eight Al atoms. All Au–Al bond lengths are 2.62 Å. In the second Au site, Au is bonded in a body-centered cubic geometry to eight Al atoms. There are four shorter (2.61 Å) and four longer (2.65 Å) Au–Al bond lengths. In the third Au site, Au is bonded in a body-centered cubic geometry to eight Al atoms. There are four shorter (2.59 Å) and four longer (2.64 Å) Au–Al bond lengths. In the fourth Au site, Au is bonded in a 9-coordinate geometry to four equivalent Eu, four equivalent Al, and one Si atom. All Au–Al bond lengths are 2.58 Å. The Au–Si bond length is 2.47 Å. There are four inequivalent Al sites. In the first Al site, Al is bonded to two equivalent Eu and four Au atoms to form a mixture of face, edge, and corner-sharing AlEu2Au4 tetrahedra. In the second Al site, Al is bonded to two equivalent Eu, two equivalent Au, and two equivalent Si atoms to form distorted AlEu2Si2Au2 tetrahedra that share corners with fourteen AlEu2Au4 tetrahedra, edges with four AlEu2Au4 tetrahedra, and faces with four equivalent AlEu2Si2Au2 tetrahedra. Both Al–Si bond lengths are 2.65 Å. In the third Al site, Al is bonded to four Au atoms to form a mixture of edge and corner-sharing AlAu4 tetrahedra. In the fourth Al site, Al is bonded to four Au atoms to form a mixture of edge and corner-sharing AlAu4 tetrahedra. Si is bonded in a 1-coordinate geometry to four equivalent Eu, one Au, and four equivalent Al atoms.
DOI: 10.17188/1753655
title: Materials Data on WO3 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: 10.17188/1753656
title: Materials Data on La2Si(IO2)2 by Materials Project

description: La2Si(O2I)2 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of two La2Si(O2I)2 sheets oriented in the (0, 0, 1) direction. there are four inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 8-coordinate geometry to five O2- and three I1- atoms. There are a spread of La–O bond distances ranging from 2.39–2.66 Å. There are a spread of La–I bond distances ranging from 3.33–3.39 Å. In the second La3+ site, La3+ is bonded in a 8-coordinate geometry to five O2- and three I1- atoms. There are a spread of La–O bond distances ranging from 2.41–2.67 Å. There are two shorter (3.33 Å) and one longer (3.38 Å) La–I bond lengths. In the third La3+ site, La3+ is bonded in a 9-coordinate geometry to seven O2- and two I1- atoms. There are a spread of La–O bond distances ranging from 2.40–2.96 Å. There are one shorter (3.31 Å) and one longer (3.49 Å) La–I bond lengths. In the fourth La3+ site, La3+ is bonded in a 9-coordinate geometry to seven O2- and two I1- atoms. There are a spread of La–O bond distances ranging from 2.41–2.98 Å. There are one shorter (3.29 Å) and one longer (3.50 Å) La–I bond lengths. There are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Si–O bond distances ranging from 1.63–1.66 Å. In the second Si4+ site, Si4+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Si–O bond distances ranging from 1.63–1.66 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to three La3+ and one Si4+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three La3+ and one Si4+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to three La3+ and one Si4+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to three La3+ and one Si4+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to three La3+ and one Si4+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to three La3+ and one Si4+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to three La3+ and one Si4+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to three La3+ and one Si4+ atom. There are four inequivalent I1- sites. In the first I1- site, I1- is bonded in a 2-coordinate geometry to two La3+ atoms. In the second I1- site, I1- is bonded in a 2-coordinate geometry to two La3+ atoms. In the third I1- site, I1- is bonded in a 3-coordinate geometry to three La3+ atoms. In the fourth I1- site, I1- is bonded in a 3-coordinate geometry to three La3+ atoms.
DOI: 10.17188/1753657
title: Materials Data on La(Mo3Se4)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: 10.17188/1753658
title: Materials Data on MnTc2W by Materials Project

description: WTc2Mn crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two WTc2Mn ribbons oriented in the (1, 0, 0) direction. W2+ is bonded in a linear geometry to two equivalent Tc2- atoms. Both W–Tc bond lengths are 2.24 Å. Tc2- is bonded in a linear geometry to one W2+ and one Mn2+ atom. The Tc–Mn bond length is 2.70 Å. Mn2+ is bonded in a linear geometry to two equivalent Tc2- atoms.
DOI: 10.17188/1753659
title: Materials Data on CrP4(CO)2 by Materials Project

description: CrP4(CO)2 crystallizes in the monoclinic C2/c space group. The structure is zero-dimensional and consists of four CrP4(CO)2 clusters. Cr2+ is bonded in a distorted L-shaped geometry to two equivalent C1- and four P1+ atoms. Both Cr–C bond lengths are 1.95 Å. There are two shorter (2.21 Å) and two longer (2.24 Å) Cr–P bond lengths. C1- is bonded in a linear geometry to one Cr2+ and one O2- atom. The C–O bond length is 1.16 Å. There are two inequivalent P1+ sites. In the first P1+ site, P1+ is bonded in a single-bond geometry to one Cr2+ atom. In the second P1+ site, P1+ is bonded in a single-bond geometry to one Cr2+ atom. O2- is bonded in a single-bond geometry to one C1- atom.
DOI: 10.17188/1753660
title: Materials Data on V2(CrSi)3 by Materials Project

description: V2(CrSi)3 crystallizes in the orthorhombic Ibam space group. The structure is three-dimensional. V2+ is bonded in a 7-coordinate geometry to one Cr+2.67+ and six Si4- atoms. The V–Cr bond length is 2.55 Å. There are a spread of V–Si bond distances ranging from 2.44–2.65 Å. There are two inequivalent Cr+2.67+ sites. In the first Cr+2.67+ site, Cr+2.67+ is bonded in a 7-coordinate geometry to one V2+ and six Si4- atoms. There are a spread of Cr–Si bond distances ranging from 2.42–2.66 Å. In the second Cr+2.67+ site, Cr+2.67+ is bonded in a distorted hexagonal planar geometry to two equivalent Cr+2.67+ and four equivalent Si4- atoms. Both Cr–Cr bond lengths are 2.33 Å. All Cr–Si bond lengths are 2.44 Å. There are two inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a 10-coordinate geometry to four equivalent V2+, four equivalent Cr+2.67+, and two equivalent Si4- atoms. Both Si–Si bond lengths are 2.33 Å. In the second Si4- site, Si4- is bonded in a 10-coordinate geometry to four equivalent V2+ and six Cr+2.67+ atoms.
DOI: 10.17188/1753661
title: Materials Data on TmPPd by Materials Project

description: TmPdP crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Tm is bonded in a 5-coordinate geometry to six equivalent Pd and five equivalent P atoms. There are a spread of Tm–Pd bond distances ranging from 3.01–3.25 Å. There are a spread of Tm–P bond distances ranging from 2.81–2.89 Å. Pd is bonded to six equivalent Tm, two equivalent Pd, and four equivalent P atoms to form a mixture of distorted face, edge, and corner-sharing PdTm6P4Pd2 cuboctahedra. Both Pd–Pd bond lengths are 2.99 Å. There are a spread of Pd–P bond distances ranging from 2.53–2.76 Å. P is bonded in a 9-coordinate geometry to five equivalent Tm and four equivalent Pd atoms.
DOI: 10.17188/1753662
title: Materials Data on K2GaAuI6 by Materials Project

description: K2AuGaI6 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. K1+ is bonded to twelve equivalent I1- atoms to form KI12 cuboctahedra that share corners with twelve equivalent KI12 cuboctahedra, faces with six equivalent KI12 cuboctahedra, faces with four equivalent AuI6 octahedra, and faces with four equivalent GaI6 octahedra. All K–I bond lengths are 4.12 Å. Au1+ is bonded to six equivalent I1- atoms to form AuI6 octahedra that share corners with six equivalent GaI6 octahedra and faces with eight equivalent KI12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Au–I bond lengths are 2.94 Å. Ga3+ is bonded to six equivalent I1- atoms to form GaI6 octahedra that share corners with six equivalent AuI6 octahedra and faces with eight equivalent KI12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Ga–I bond lengths are 2.88 Å. I1- is bonded to four equivalent K1+, one Au1+, and one Ga3+ atom to form a mixture of distorted face, edge, and corner-sharing IK4GaAu octahedra. The corner-sharing octahedra tilt angles range from 0–60°.
DOI: 10.17188/1753663
title: Materials Data on Eu2Ni12P5 by Materials Project

description: Eu2Ni12P5 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are two inequivalent Eu sites. In the first Eu site, Eu is bonded in a 8-coordinate geometry to four Ni and four P atoms. There are two shorter (3.00 Å) and two longer (3.02 Å) Eu–Ni bond lengths. There are two shorter (2.97 Å) and two longer (3.00 Å) Eu–P bond lengths. In the second Eu site, Eu is bonded in a 7-coordinate geometry to seven P atoms. There are a spread of Eu–P bond distances ranging from 3.08–3.12 Å. There are twelve inequivalent Ni sites. In the first Ni site, Ni is bonded in a 2-coordinate geometry to two equivalent Eu and two P atoms. There are one shorter (2.20 Å) and one longer (2.29 Å) Ni–P bond lengths. In the second Ni site, Ni is bonded in a 3-coordinate geometry to three P atoms. There are one shorter (2.15 Å) and two longer (2.32 Å) Ni–P bond lengths. In the third Ni site, Ni is bonded in a distorted water-like geometry to two equivalent P atoms. Both Ni–P bond lengths are 2.31 Å. In the fourth Ni site, Ni is bonded in a distorted water-like geometry to two equivalent P atoms. Both Ni–P bond lengths are 2.27 Å. In the fifth Ni site, Ni is bonded in a 4-coordinate geometry to four P atoms. There are a spread of Ni–P bond distances ranging from 2.22–2.41 Å. In the sixth Ni site, Ni is bonded in a 4-coordinate geometry to four P atoms. There are a spread of Ni–P bond distances ranging from 2.21–2.42 Å. In the seventh Ni site, Ni is bonded in a distorted trigonal non-coplanar geometry to three equivalent P atoms. There are one shorter (2.20 Å) and two longer (2.34 Å) Ni–P bond lengths. In the eighth Ni site, Ni is bonded in a 3-coordinate geometry to three P atoms. There are one shorter (2.18 Å) and two longer (2.31 Å) Ni–P bond lengths. In the ninth Ni site, Ni is bonded in a distorted trigonal planar geometry to three P atoms. There are one shorter (2.26 Å) and two longer (2.30 Å) Ni–P bond lengths. In the tenth Ni site, Ni is bonded in a 2-coordinate geometry to two equivalent Eu and two P atoms. There are one shorter (2.21 Å) and one longer (2.29 Å) Ni–P bond lengths. In the eleventh Ni site, Ni is bonded in a distorted trigonal planar geometry to three P atoms. There are one shorter (2.28 Å) and two longer (2.30 Å) Ni–P bond lengths. In the twelfth Ni site, Ni is bonded in a distorted trigonal non-coplanar geometry to three P atoms. There are one shorter (2.19 Å) and two longer (2.32 Å) Ni–P bond lengths. There are five inequivalent P sites. In the first P site, P is bonded in a 9-coordinate geometry to two equivalent Eu and seven Ni atoms. In the second P site, P is bonded in a 9-coordinate geometry to two equivalent Eu and seven Ni atoms. In the third P site, P is bonded in a 9-coordinate geometry to three Eu and six Ni atoms. In the fourth P site, P is bonded in a 9-coordinate geometry to two equivalent Eu and seven Ni atoms. In the fifth P site, P is bonded in a 9-coordinate geometry to two equivalent Eu and seven Ni atoms.
DOI: 10.17188/1753665
title: Materials Data on Li3NbV4O8 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: 10.17188/1753666
title: Materials Data on RbLiV(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