cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1687149
title: Materials Data on Li2MnP2O7 by Materials Project

description: Li2MnP2O7 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to five O2- atoms to form distorted LiO5 trigonal bipyramids that share corners with three equivalent MnO5 square pyramids, corners with five PO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, and an edgeedge with one LiO5 trigonal bipyramid. There are a spread of Li–O bond distances ranging from 2.00–2.55 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 trigonal pyramids that share corners with two equivalent MnO5 square pyramids, corners with four PO4 tetrahedra, a cornercorner with one LiO5 trigonal bipyramid, an edgeedge with one MnO5 square pyramid, and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Li–O bond distances ranging from 1.92–2.02 Å. Mn2+ is bonded to five O2- atoms to form MnO5 square pyramids that share corners with five PO4 tetrahedra, corners with three equivalent LiO5 trigonal bipyramids, corners with two equivalent LiO4 trigonal pyramids, and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Mn–O bond distances ranging from 2.14–2.27 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 two equivalent MnO5 square pyramids, a cornercorner with one PO4 tetrahedra, corners with three equivalent LiO5 trigonal bipyramids, and corners with three equivalent LiO4 trigonal pyramids. There are a spread of P–O bond distances ranging from 1.52–1.62 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent MnO5 square pyramids, a cornercorner with one PO4 tetrahedra, corners with two equivalent LiO5 trigonal bipyramids, and a cornercorner with one LiO4 trigonal pyramid. There are a spread of P–O bond distances ranging from 1.53–1.63 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Mn2+, and one P5+ atom. In the second O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Mn2+, and one P5+ atom. In the third O2- site, O2- is bonded in a distorted tetrahedral geometry to two Li1+, one Mn2+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the fifth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Li1+, one Mn2+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Li1+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Mn2+, and one P5+ atom.
DOI: 10.17188/1687150
title: Materials Data on ThB2Pt2C by Materials Project

description: ThPt2B2C crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Th4+ is bonded in a square co-planar geometry to four equivalent C4- atoms. All Th–C bond lengths are 2.72 Å. Pt is bonded to four equivalent B atoms to form a mixture of edge and corner-sharing PtB4 tetrahedra. All Pt–B bond lengths are 2.29 Å. B is bonded in a distorted single-bond geometry to four equivalent Pt and one C4- atom. The B–C bond length is 1.49 Å. C4- is bonded in a distorted linear geometry to four equivalent Th4+ and two equivalent B atoms.
DOI: 10.17188/1687151
title: Materials Data on Lu6Al43Mo4 by Materials Project

description: Lu6Mo4Al43 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. Lu is bonded in a 6-coordinate geometry to one Lu, one Mo, and fifteen Al atoms. The Lu–Lu bond length is 3.40 Å. The Lu–Mo bond length is 3.46 Å. There are a spread of Lu–Al bond distances ranging from 3.05–3.43 Å. There are two inequivalent Mo sites. In the first Mo site, Mo is bonded in a 10-coordinate geometry to two equivalent Lu and ten Al atoms. There are a spread of Mo–Al bond distances ranging from 2.60–2.72 Å. In the second Mo site, Mo is bonded in a cuboctahedral geometry to twelve Al atoms. There are six shorter (2.67 Å) and six longer (2.86 Å) Mo–Al bond lengths. There are seven inequivalent Al sites. In the first Al site, Al is bonded in a 2-coordinate geometry to one Lu, two Mo, and five Al atoms. There are a spread of Al–Al bond distances ranging from 2.74–2.87 Å. In the second Al site, Al is bonded in a 12-coordinate geometry to four equivalent Lu and eight Al atoms. There are a spread of Al–Al bond distances ranging from 2.73–3.04 Å. In the third Al site, Al is bonded in a 1-coordinate geometry to two equivalent Lu, one Mo, and nine Al atoms. There are a spread of Al–Al bond distances ranging from 2.71–3.04 Å. In the fourth Al site, Al is bonded in a distorted linear geometry to two equivalent Mo and four equivalent Al atoms. In the fifth Al site, Al is bonded in a 12-coordinate geometry to two equivalent Lu, one Mo, and nine Al atoms. Both Al–Al bond lengths are 3.01 Å. In the sixth Al site, Al is bonded to three equivalent Lu and nine Al atoms to form a mixture of face and corner-sharing AlLu3Al9 cuboctahedra. All Al–Al bond lengths are 2.81 Å. In the seventh Al site, Al is bonded in a 1-coordinate geometry to two equivalent Lu, one Mo, and six Al atoms.
DOI: 10.17188/1687152
title: Materials Data on CsP2H3N by Materials Project

description: CsNH3(P)2 crystallizes in the monoclinic P2_1/c space group. The structure is one-dimensional and consists of eight phosphine molecules and two CsNH3 ribbons oriented in the (1, 0, 0) direction. In each CsNH3 ribbon, Cs1+ is bonded in a 1-coordinate geometry to two equivalent N3- and one H+0.33- atom. There are one shorter (3.41 Å) and one longer (3.58 Å) Cs–N bond lengths. The Cs–H bond length is 3.39 Å. N3- is bonded in a trigonal non-coplanar geometry to two equivalent Cs1+ and three H+0.33- atoms. There is two shorter (1.02 Å) and one longer (1.03 Å) N–H bond length. There are three inequivalent H+0.33- sites. In the first H+0.33- site, H+0.33- is bonded in a single-bond geometry to one N3- atom. In the second H+0.33- site, H+0.33- is bonded in a single-bond geometry to one Cs1+ and one N3- atom. In the third H+0.33- site, H+0.33- is bonded in a single-bond geometry to one N3- atom.
DOI: 10.17188/1687153
title: Materials Data on SmTeAs by Materials Project

description: SmAsTe crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Sm3+ is bonded in a 9-coordinate geometry to four equivalent As1- and five equivalent Te2- atoms. There are a spread of Sm–As bond distances ranging from 3.06–3.24 Å. There are a spread of Sm–Te bond distances ranging from 3.17–3.29 Å. As1- is bonded in a 6-coordinate geometry to four equivalent Sm3+ and two equivalent As1- atoms. Both As–As bond lengths are 2.64 Å. Te2- is bonded in a 5-coordinate geometry to five equivalent Sm3+ atoms.
DOI: 10.17188/1687155
title: Materials Data on DyUN2 by Materials Project

description: UDyN2 is Caswellsilverite structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. U3+ is bonded to six equivalent N3- atoms to form UN6 octahedra that share corners with six equivalent DyN6 octahedra, edges with six equivalent UN6 octahedra, and edges with six equivalent DyN6 octahedra. The corner-sharing octahedral tilt angles are 4°. All U–N bond lengths are 2.38 Å. Dy3+ is bonded to six equivalent N3- atoms to form DyN6 octahedra that share corners with six equivalent UN6 octahedra, edges with six equivalent UN6 octahedra, and edges with six equivalent DyN6 octahedra. The corner-sharing octahedral tilt angles are 4°. All Dy–N bond lengths are 2.49 Å. N3- is bonded to three equivalent U3+ and three equivalent Dy3+ atoms to form a mixture of corner and edge-sharing NDy3U3 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1687156
title: Materials Data on Li2MgZr2H4(OF3)4 by Materials Project

description: Li2MgZr2H4(OF3)4 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Li is bonded to one O and four F atoms to form distorted edge-sharing LiOF4 trigonal bipyramids. The Li–O bond length is 2.13 Å. There are a spread of Li–F bond distances ranging from 1.89–2.16 Å. Mg is bonded in an octahedral geometry to two equivalent O and four F atoms. Both Mg–O bond lengths are 2.07 Å. There are two shorter (2.00 Å) and two longer (2.04 Å) Mg–F bond lengths. Zr is bonded in a 8-coordinate geometry to eight F atoms. There are a spread of Zr–F bond distances ranging from 2.07–2.30 Å. There are two inequivalent H sites. In the first H site, H is bonded in a distorted single-bond geometry to one O and one F atom. The H–O bond length is 0.99 Å. The H–F bond length is 1.64 Å. In the second H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. There are two inequivalent O sites. In the first O site, O is bonded in a distorted trigonal planar geometry to one Mg and two H atoms. In the second O site, O is bonded in a single-bond geometry to one Li atom. There are six inequivalent F sites. In the first F site, F is bonded in a 3-coordinate geometry to one Li, one Zr, and one H atom. In the second F site, F is bonded in a bent 150 degrees geometry to one Mg and one Zr atom. In the third F site, F is bonded in a distorted trigonal planar geometry to one Li and two equivalent Zr atoms. In the fourth F site, F is bonded in a bent 150 degrees geometry to one Mg and one Zr atom. In the fifth F site, F is bonded in a bent 120 degrees geometry to two equivalent Zr atoms. In the sixth F site, F is bonded in a distorted trigonal planar geometry to two equivalent Li and one Zr atom.
DOI: 10.17188/1687157
title: Materials Data on H3CI by Materials Project

description: CH3I is Ammonia-derived structured and crystallizes in the trigonal R3m space group. The structure is zero-dimensional and consists of three iodomethane molecules. C2- is bonded in a trigonal non-coplanar geometry to three equivalent H1+ and one I1- atom. All C–H bond lengths are 1.09 Å. The C–I bond length is 2.15 Å. H1+ is bonded in a single-bond geometry to one C2- atom. I1- is bonded in a single-bond geometry to one C2- atom.
DOI: 10.17188/1687158
title: Materials Data on TbGa2Ni3 by Materials Project

description: TbNi3Ga2 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 hexagonal planar geometry to six Ni atoms. There are four shorter (2.80 Å) and two longer (2.81 Å) Tb–Ni bond lengths. In the second Tb site, Tb is bonded in a 12-coordinate geometry to twelve Ni and six Ga atoms. There are a spread of Tb–Ni bond distances ranging from 3.05–3.24 Å. All Tb–Ga bond lengths are 3.06 Å. There are four inequivalent Ni sites. In the first Ni site, Ni is bonded to four equivalent Tb, four equivalent Ni, and four equivalent Ga atoms to form a mixture of corner and face-sharing NiTb4Ga4Ni4 cuboctahedra. All Ni–Ni bond lengths are 2.47 Å. All Ni–Ga bond lengths are 2.55 Å. In the second Ni site, Ni is bonded to four equivalent Tb, four Ni, and four equivalent Ga atoms to form a mixture of corner and face-sharing NiTb4Ga4Ni4 cuboctahedra. There are two shorter (2.47 Å) and two longer (2.48 Å) Ni–Ni bond lengths. All Ni–Ga bond lengths are 2.56 Å. In the third Ni site, Ni is bonded in a 9-coordinate geometry to three Tb, two equivalent Ni, and four equivalent Ga atoms. All Ni–Ga bond lengths are 2.43 Å. In the fourth Ni site, Ni is bonded in a 9-coordinate geometry to three Tb, two Ni, and four Ga atoms. All Ni–Ga bond lengths are 2.43 Å. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded in a 12-coordinate geometry to two equivalent Tb and six Ni atoms. In the second Ga site, Ga is bonded in a 12-coordinate geometry to two equivalent Tb and six Ni atoms.
DOI: 10.17188/1687159
title: Materials Data on RbPrF4 by Materials Project

description: RbPrF4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Rb1+ is bonded in a 7-coordinate geometry to seven F1- atoms. There are a spread of Rb–F bond distances ranging from 2.76–2.90 Å. Pr3+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of Pr–F bond distances ranging from 2.33–2.57 Å. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded to two equivalent Rb1+ and two equivalent Pr3+ atoms to form distorted FRb2Pr2 tetrahedra that share corners with ten FRb2Pr2 tetrahedra and an edgeedge with one FRbPr3 tetrahedra. In the second F1- site, F1- is bonded in a distorted trigonal non-coplanar geometry to three equivalent Pr3+ atoms. In the third F1- site, F1- is bonded to one Rb1+ and three equivalent Pr3+ atoms to form FRbPr3 tetrahedra that share corners with eight FRb2Pr2 tetrahedra and edges with three FRbPr3 tetrahedra. In the fourth F1- site, F1- is bonded in a 1-coordinate geometry to four equivalent Rb1+ and one Pr3+ atom.
DOI: 10.17188/1687160
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: 10.17188/1687161
title: Materials Data on Ge3P6H42N12O25 by Materials Project

description: (GeP2H6(NO4)2)6(NH4)12O2 crystallizes in the monoclinic C2/m space group. The structure is one-dimensional and consists of twelve ammonium molecules; two water molecules; and two GeP2H6(NO4)2 ribbons oriented in the (0, 1, 0) direction. In each GeP2H6(NO4)2 ribbon, there are two inequivalent Ge sites. In the first Ge site, Ge is bonded to two equivalent N and four equivalent O atoms to form GeN2O4 octahedra that share corners with four equivalent PO4 tetrahedra. Both Ge–N bond lengths are 1.99 Å. All Ge–O bond lengths are 1.90 Å. In the second Ge site, Ge is bonded to two equivalent N and four O atoms to form GeN2O4 octahedra that share corners with four PO4 tetrahedra. Both Ge–N bond lengths are 1.99 Å. All Ge–O bond lengths are 1.90 Å. There are two inequivalent P sites. In the first P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with two GeN2O4 octahedra. The corner-sharing octahedral tilt angles are 42°. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. In the second P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with two equivalent GeN2O4 octahedra. The corner-sharing octahedral tilt angles are 42°. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. There are two inequivalent N sites. In the first N site, N is bonded in a distorted trigonal non-coplanar geometry to one Ge and three H atoms. There is one shorter (1.03 Å) and two longer (1.04 Å) N–H bond length. In the second N site, N is bonded in a distorted trigonal non-coplanar geometry to one Ge and three H atoms. There is one shorter (1.03 Å) and two longer (1.04 Å) N–H bond length. There are five inequivalent H sites. In the first H site, H is bonded in a single-bond geometry to one N atom. In the second H site, H is bonded in a single-bond geometry to one N atom. In the third H site, H is bonded in a single-bond geometry to one N atom. In the fourth H site, H is bonded in a single-bond geometry to one N atom. In the fifth H site, H is bonded in a single-bond geometry to one N atom. There are seven inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to one Ge and one P atom. In the second O site, O is bonded in a single-bond geometry to one P atom. In the third O site, O is bonded in a single-bond geometry to one P atom. In the fourth O site, O is bonded in a distorted single-bond geometry to one P atom. In the fifth O site, O is bonded in a distorted single-bond geometry to one P atom. In the sixth O site, O is bonded in a bent 150 degrees geometry to one Ge and one P atom. In the seventh O site, O is bonded in a bent 150 degrees geometry to one Ge and one P atom.
DOI: 10.17188/1687162
title: Materials Data on LiOsN2 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: 10.17188/1687163
title: Materials Data on Mn3Ni(PO4)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: 10.17188/1687164
title: Materials Data on LiV(PO3)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: 10.17188/1687165
title: Materials Data on NaU2Cl6 by Materials Project

description: NaU2Cl6 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Na sites. In the first Na site, Na is bonded in a 6-coordinate geometry to six Cl atoms. There are a spread of Na–Cl bond distances ranging from 2.86–2.92 Å. In the second Na site, Na is bonded in a 6-coordinate geometry to six Cl atoms. There are a spread of Na–Cl bond distances ranging from 2.88–2.91 Å. There are four inequivalent U sites. In the first U site, U is bonded in a 9-coordinate geometry to nine Cl atoms. There are a spread of U–Cl bond distances ranging from 2.90–3.09 Å. In the second U site, U is bonded in a 9-coordinate geometry to nine Cl atoms. There are a spread of U–Cl bond distances ranging from 2.91–3.08 Å. In the third U site, U is bonded in a 9-coordinate geometry to nine Cl atoms. There are a spread of U–Cl bond distances ranging from 2.90–3.09 Å. In the fourth U site, U is bonded in a 9-coordinate geometry to nine Cl atoms. There are a spread of U–Cl bond distances ranging from 2.91–3.09 Å. There are twelve inequivalent Cl sites. In the first Cl site, Cl is bonded to one Na and three U atoms to form a mixture of edge and corner-sharing ClNaU3 tetrahedra. In the second Cl site, Cl is bonded to one Na and three U atoms to form a mixture of edge and corner-sharing ClNaU3 tetrahedra. In the third Cl site, Cl is bonded to one Na and three U atoms to form a mixture of edge and corner-sharing ClNaU3 tetrahedra. In the fourth Cl site, Cl is bonded to one Na and three U atoms to form a mixture of edge and corner-sharing ClNaU3 tetrahedra. In the fifth Cl site, Cl is bonded to one Na and three U atoms to form a mixture of edge and corner-sharing ClNaU3 tetrahedra. In the sixth Cl site, Cl is bonded to one Na and three U atoms to form a mixture of edge and corner-sharing ClNaU3 tetrahedra. In the seventh Cl site, Cl is bonded to one Na and three U atoms to form a mixture of edge and corner-sharing ClNaU3 tetrahedra. In the eighth Cl site, Cl is bonded to one Na and three U atoms to form a mixture of distorted edge and corner-sharing ClNaU3 tetrahedra. In the ninth Cl site, Cl is bonded to one Na and three U atoms to form a mixture of edge and corner-sharing ClNaU3 tetrahedra. In the tenth Cl site, Cl is bonded to one Na and three U atoms to form a mixture of edge and corner-sharing ClNaU3 tetrahedra. In the eleventh Cl site, Cl is bonded to one Na and three U atoms to form a mixture of edge and corner-sharing ClNaU3 tetrahedra. In the twelfth Cl site, Cl is bonded to one Na and three U atoms to form a mixture of distorted edge and corner-sharing ClNaU3 tetrahedra.
DOI: 10.17188/1687166
title: Materials Data on CsZnNiF6 by Materials Project

description: CsNiZnF6 crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Cs1+ is bonded to six F1- atoms to form CsF6 octahedra that share corners with six equivalent NiF6 octahedra and corners with six equivalent ZnF6 octahedra. The corner-sharing octahedra tilt angles range from 67–71°. There are a spread of Cs–F bond distances ranging from 3.14–3.30 Å. Ni3+ is bonded to six F1- atoms to form NiF6 octahedra that share corners with two equivalent NiF6 octahedra, corners with four equivalent ZnF6 octahedra, and corners with six equivalent CsF6 octahedra. The corner-sharing octahedra tilt angles range from 40–70°. There is four shorter (1.90 Å) and two longer (1.98 Å) Ni–F bond length. Zn2+ is bonded to six F1- atoms to form ZnF6 octahedra that share corners with two equivalent ZnF6 octahedra, corners with four equivalent NiF6 octahedra, and corners with six equivalent CsF6 octahedra. The corner-sharing octahedra tilt angles range from 43–71°. There are two shorter (1.99 Å) and four longer (2.09 Å) Zn–F bond lengths. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Cs1+ and two equivalent Ni3+ atoms. In the second F1- site, F1- is bonded in a 2-coordinate geometry to one Cs1+ and two equivalent Zn2+ atoms. In the third F1- site, F1- is bonded in a 2-coordinate geometry to one Cs1+, one Ni3+, and one Zn2+ atom.
DOI: 10.17188/1687167
title: Materials Data on KSbWO6 by Materials Project

description: KSbWO6 crystallizes in the orthorhombic Ima2 space group. The structure is three-dimensional. K1+ is bonded in a 3-coordinate geometry to three O2- atoms. There are one shorter (2.87 Å) and two longer (2.93 Å) K–O bond lengths. W6+ is bonded to six O2- atoms to form WO6 octahedra that share corners with two equivalent WO6 octahedra and corners with four equivalent SbO6 octahedra. The corner-sharing octahedra tilt angles range from 37–42°. There are a spread of W–O bond distances ranging from 1.93–1.97 Å. Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with two equivalent SbO6 octahedra and corners with four equivalent WO6 octahedra. The corner-sharing octahedra tilt angles range from 41–47°. There are a spread of Sb–O bond distances ranging from 1.98–2.01 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one K1+ and two equivalent Sb5+ atoms. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent W6+ atoms. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one W6+ and one Sb5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one K1+, one W6+, and one Sb5+ atom.
DOI: 10.17188/1687168
title: Materials Data on TiCrAgS4 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: 10.17188/1687169
title: Materials Data on LiFe(PO3)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: 10.17188/1687170
title: Materials Data on Cs3YF6 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