cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1744344
title: Materials Data on K2RbYV2O8 by Materials Project

description: RbK2YV2O8 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Rb1+ is bonded to twelve O2- atoms to form RbO12 cuboctahedra that share edges with six equivalent RbO12 cuboctahedra, edges with six equivalent VO4 tetrahedra, and faces with two equivalent YO6 octahedra. There are six shorter (3.16 Å) and six longer (3.50 Å) Rb–O bond lengths. K1+ is bonded in a 1-coordinate geometry to ten O2- atoms. There are a spread of K–O bond distances ranging from 2.64–3.37 Å. Y3+ is bonded to six equivalent O2- atoms to form YO6 octahedra that share corners with six equivalent VO4 tetrahedra and faces with two equivalent RbO12 cuboctahedra. All Y–O bond lengths are 2.27 Å. V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with three equivalent YO6 octahedra and edges with three equivalent RbO12 cuboctahedra. The corner-sharing octahedral tilt angles are 16°. There is one shorter (1.68 Å) and three longer (1.77 Å) V–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to three equivalent Rb1+, one K1+, and one V5+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Rb1+, three equivalent K1+, one Y3+, and one V5+ atom.
DOI: 10.17188/1744345
title: Materials Data on Li3VF5 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: 10.17188/1744347
title: Materials Data on GdCu5Se4 by Materials Project

description: GdCu5Se4 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Gd3+ is bonded to six Se2- atoms to form GdSe6 octahedra that share corners with twelve CuSe4 tetrahedra, edges with two equivalent GdSe6 octahedra, edges with four equivalent CuSe6 octahedra, and edges with six CuSe4 tetrahedra. There are four shorter (2.87 Å) and two longer (2.88 Å) Gd–Se bond lengths. There are three inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to six Se2- atoms to form CuSe6 octahedra that share corners with twelve CuSe4 tetrahedra, edges with two equivalent CuSe6 octahedra, edges with four equivalent GdSe6 octahedra, and edges with six CuSe4 tetrahedra. There are four shorter (2.77 Å) and two longer (2.82 Å) Cu–Se bond lengths. In the second Cu1+ site, Cu1+ is bonded to four Se2- atoms to form CuSe4 tetrahedra that share a cornercorner with one GdSe6 octahedra, corners with five equivalent CuSe6 octahedra, corners with six CuSe4 tetrahedra, an edgeedge with one CuSe6 octahedra, edges with two equivalent GdSe6 octahedra, and edges with three CuSe4 tetrahedra. The corner-sharing octahedra tilt angles range from 13–57°. All Cu–Se bond lengths are 2.54 Å. In the third Cu1+ site, Cu1+ is bonded to four Se2- atoms to form CuSe4 tetrahedra that share a cornercorner with one CuSe6 octahedra, corners with five equivalent GdSe6 octahedra, corners with six CuSe4 tetrahedra, an edgeedge with one GdSe6 octahedra, edges with two equivalent CuSe6 octahedra, and edges with three CuSe4 tetrahedra. The corner-sharing octahedra tilt angles range from 11–56°. There are a spread of Cu–Se bond distances ranging from 2.44–2.48 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to two equivalent Gd3+ and five Cu1+ atoms to form a mixture of distorted corner and edge-sharing SeGd2Cu5 pentagonal bipyramids. In the second Se2- site, Se2- is bonded to one Gd3+ and six Cu1+ atoms to form distorted SeGdCu6 pentagonal bipyramids that share corners with three equivalent SeGdCu6 pentagonal bipyramids and edges with twelve SeGd2Cu5 pentagonal bipyramids.
DOI: 10.17188/1744348
title: Materials Data on TmScO3 by Materials Project

description: TmScO3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Tm3+ is bonded in a 4-coordinate geometry to eight O2- atoms. There are a spread of Tm–O bond distances ranging from 2.19–2.86 Å. Sc3+ is bonded to six O2- atoms to form corner-sharing ScO6 octahedra. The corner-sharing octahedra tilt angles range from 41–45°. There are a spread of Sc–O bond distances ranging from 2.09–2.15 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to three equivalent Tm3+ and two equivalent Sc3+ atoms. In the second O2- site, O2- is bonded to two equivalent Tm3+ and two equivalent Sc3+ atoms to form distorted corner-sharing OTm2Sc2 trigonal pyramids.
DOI: 10.17188/1744350
title: Materials Data on Li3TiCr2O6 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: 10.17188/1744351
title: Materials Data on Mn6O7F5 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: 10.17188/1744352
title: Materials Data on GdYAl4 by Materials Project

description: GdYAl4 is Hexagonal Laves-derived structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Gd is bonded in a 12-coordinate geometry to four equivalent Y and twelve equivalent Al atoms. All Gd–Y bond lengths are 3.42 Å. All Gd–Al bond lengths are 3.27 Å. Y is bonded in a 12-coordinate geometry to four equivalent Gd and twelve equivalent Al atoms. All Y–Al bond lengths are 3.27 Å. Al is bonded to three equivalent Gd, three equivalent Y, and six equivalent Al atoms to form a mixture of face, edge, and corner-sharing AlGd3Y3Al6 cuboctahedra. All Al–Al bond lengths are 2.79 Å.
DOI: 10.17188/1744353
title: Materials Data on LiSc2Pd by Materials Project

description: LiSc2Pd crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two LiSc2Pd ribbons oriented in the (1, 0, 0) direction. Li is bonded in a linear geometry to two equivalent Sc atoms. Both Li–Sc bond lengths are 3.23 Å. Sc is bonded in a linear geometry to one Li and one Pd atom. The Sc–Pd bond length is 2.36 Å. Pd is bonded in a linear geometry to two equivalent Sc atoms.
DOI: 10.17188/1744354
title: Materials Data on Sr2GaHg by Materials Project

description: Sr2HgGa crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two Sr2HgGa ribbons oriented in the (1, 0, 0) direction. Sr is bonded in a linear geometry to one Hg and one Ga atom. The Sr–Hg bond length is 3.51 Å. The Sr–Ga bond length is 3.04 Å. Hg is bonded in a linear geometry to two equivalent Sr atoms. Ga is bonded in a linear geometry to two equivalent Sr atoms.
DOI: 10.17188/1744355
title: Materials Data on MnV2(PbO4)2 by Materials Project

description: V2Mn(PbO4)2 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are two inequivalent V5+ sites. In the first V5+ site, V5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of V–O bond distances ranging from 1.70–1.81 Å. In the second V5+ site, V5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of V–O bond distances ranging from 1.72–1.77 Å. Mn2+ is bonded in a square co-planar geometry to four O2- atoms. There are two shorter (2.04 Å) and two longer (2.11 Å) Mn–O bond lengths. There are two inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Pb–O bond distances ranging from 2.60–2.97 Å. In the second Pb2+ site, Pb2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Pb–O bond distances ranging from 2.39–2.98 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one V5+, one Mn2+, and one Pb2+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one V5+ and two Pb2+ atoms. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one V5+ and two Pb2+ atoms. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one V5+ and three Pb2+ atoms. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one V5+ and one Pb2+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one V5+, two equivalent Mn2+, and one Pb2+ atom.
DOI: 10.17188/1744356
title: Materials Data on SrSnN2 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: 10.17188/1744357
title: Materials Data on Nd3Mn2Sb3O14 by Materials Project

description: Nd3Mn2Sb3O14 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Nd3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.37–2.63 Å. There are two inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to six equivalent O2- atoms to form MnO6 octahedra that share corners with six equivalent SbO6 octahedra. The corner-sharing octahedral tilt angles are 56°. All Mn–O bond lengths are 2.20 Å. In the second Mn2+ site, Mn2+ is bonded to eight O2- atoms to form distorted MnO8 hexagonal bipyramids that share edges with six equivalent SbO6 octahedra. There are two shorter (2.05 Å) and six longer (2.66 Å) Mn–O bond lengths. Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with four equivalent SbO6 octahedra, and edges with two equivalent MnO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 43–56°. There are two shorter (1.97 Å) and four longer (2.04 Å) Sb–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Nd3+, one Mn2+, and one Sb5+ atom to form a mixture of distorted corner and edge-sharing ONd2MnSb tetrahedra. In the second O2- site, O2- is bonded to three equivalent Nd3+ and one Mn2+ atom to form ONd3Mn tetrahedra that share corners with ten ONd3Mn tetrahedra and edges with three equivalent ONd2MnSb tetrahedra. In the third O2- site, O2- is bonded in a 4-coordinate geometry to one Nd3+, one Mn2+, and two equivalent Sb5+ atoms.
DOI: 10.17188/1744358
title: Materials Data on Li3Nb by Materials Project

description: Li3Nb is Uranium Silicide-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Li is bonded to eight equivalent Li and four equivalent Nb atoms to form distorted LiLi8Nb4 cuboctahedra that share corners with four equivalent NbLi12 cuboctahedra, corners with fourteen equivalent LiLi8Nb4 cuboctahedra, edges with six equivalent NbLi12 cuboctahedra, edges with twelve equivalent LiLi8Nb4 cuboctahedra, faces with four equivalent NbLi12 cuboctahedra, and faces with sixteen equivalent LiLi8Nb4 cuboctahedra. There are a spread of Li–Li bond distances ranging from 2.80–2.89 Å. There are two shorter (2.81 Å) and two longer (2.87 Å) Li–Nb bond lengths. Nb is bonded to twelve equivalent Li atoms to form NbLi12 cuboctahedra that share corners with six equivalent NbLi12 cuboctahedra, corners with twelve equivalent LiLi8Nb4 cuboctahedra, edges with eighteen equivalent LiLi8Nb4 cuboctahedra, faces with eight equivalent NbLi12 cuboctahedra, and faces with twelve equivalent LiLi8Nb4 cuboctahedra.
DOI: 10.17188/1744359
title: Materials Data on Fe4P7O24 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: 10.17188/1744360
title: Materials Data on Cr4OF6 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: 10.17188/1744362
title: Materials Data on Sr2GdBeO5 by Materials Project

description: Sr2BeGdO5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Sr is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Sr–O bond distances ranging from 2.56–2.92 Å. Be is bonded in a tetrahedral geometry to four O atoms. There are a spread of Be–O bond distances ranging from 1.65–1.69 Å. Gd is bonded in a 7-coordinate geometry to eight O atoms. There are a spread of Gd–O bond distances ranging from 2.31–3.04 Å. There are four inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to four equivalent Sr, one Be, and one Gd atom. In the second O site, O is bonded in a 5-coordinate geometry to four equivalent Sr and two equivalent Gd atoms. In the third O site, O is bonded in a 1-coordinate geometry to four equivalent Sr, one Be, and one Gd atom. In the fourth O site, O is bonded in a distorted single-bond geometry to three equivalent Sr, one Be, and two equivalent Gd atoms.
DOI: 10.17188/1744363
title: Materials Data on LiThF5 by Materials Project

description: LiThF5 crystallizes in the tetragonal I4_1/a space group. The structure is three-dimensional. Li1+ is bonded to six F1- atoms to form distorted edge-sharing LiF6 octahedra. There are a spread of Li–F bond distances ranging from 1.95–2.25 Å. Th4+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of Th–F bond distances ranging from 2.30–2.61 Å. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded in a 2-coordinate geometry to one Li1+ and two equivalent Th4+ atoms. In the second F1- site, F1- is bonded in a distorted T-shaped geometry to one Li1+ and two equivalent Th4+ atoms. In the third F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent Th4+ atoms. In the fourth F1- site, F1- is bonded in a distorted rectangular see-saw-like geometry to three equivalent Li1+ and one Th4+ atom. In the fifth F1- site, F1- is bonded in a 1-coordinate geometry to one Li1+ and two equivalent Th4+ atoms.
DOI: 10.17188/1744364
title: Materials Data on Li2Mn(CO3)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: 10.17188/1744365
title: Materials Data on SrZnFe(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: 10.17188/1744366
title: Materials Data on Li2Mn3CrO8 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: 10.17188/1744367
title: Materials Data on Li2TiFe3O8 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: 10.17188/1744368
title: Materials Data on Fe4Te3Se by Materials Project

description: Fe4Te3Se crystallizes in the orthorhombic Pmm2 space group. The structure is two-dimensional and consists of one Fe4Te3Se sheet oriented in the (0, 1, 0) direction. there are three inequivalent Fe2+ sites. In the first Fe2+ site, Fe2+ is bonded in a 4-coordinate geometry to two equivalent Te2- and two equivalent Se2- atoms. Both Fe–Te bond lengths are 2.59 Å. Both Fe–Se bond lengths are 2.43 Å. In the second Fe2+ site, Fe2+ is bonded in a 4-coordinate geometry to four Te2- atoms. All Fe–Te bond lengths are 2.58 Å. In the third Fe2+ site, Fe2+ is bonded in a 4-coordinate geometry to three Te2- and one Se2- atom. All Fe–Te bond lengths are 2.59 Å. The Fe–Se bond length is 2.41 Å. There are two inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 4-coordinate geometry to four Fe2+ atoms. In the second Te2- site, Te2- is bonded in a 4-coordinate geometry to four Fe2+ atoms. Se2- is bonded in a 4-coordinate geometry to four Fe2+ atoms.
DOI: 10.17188/1744370
title: Materials Data on Y2PS by Materials Project

description: Y2PS is Caswellsilverite structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Y is bonded to three equivalent P and three equivalent S atoms to form a mixture of corner and edge-sharing YP3S3 octahedra. The corner-sharing octahedral tilt angles are 0°. All Y–P bond lengths are 2.78 Å. All Y–S bond lengths are 2.84 Å. P is bonded to six equivalent Y atoms to form PY6 octahedra that share corners with six equivalent SY6 octahedra, edges with six equivalent PY6 octahedra, and edges with six equivalent SY6 octahedra. The corner-sharing octahedral tilt angles are 2°. S is bonded to six equivalent Y atoms to form SY6 octahedra that share corners with six equivalent PY6 octahedra, edges with six equivalent PY6 octahedra, and edges with six equivalent SY6 octahedra. The corner-sharing octahedral tilt angles are 2°.
DOI: 10.17188/1744371
title: Materials Data on KCu2(SO5)2 by Materials Project

description: KCu2(SO5)2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. K is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of K–O bond distances ranging from 2.89–2.97 Å. Cu is bonded in a distorted square co-planar geometry to four O atoms. There is two shorter (1.80 Å) and two longer (1.91 Å) Cu–O bond length. S is bonded in a tetrahedral geometry to four O atoms. There are a spread of S–O bond distances ranging from 1.46–1.54 Å. There are four inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one K and one S atom. In the second O site, O is bonded in a single-bond geometry to one K and one S atom. In the third O site, O is bonded in a distorted trigonal planar geometry to one K, one Cu, and one S atom. In the fourth O site, O is bonded in a bent 120 degrees geometry to two equivalent Cu atoms.
DOI: 10.17188/1744372
title: Materials Data on Y3Sb by Materials Project

description: Y3Sb is Uranium Silicide-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Y is bonded in a distorted see-saw-like geometry to four equivalent Sb atoms. There are two shorter (3.38 Å) and two longer (3.43 Å) Y–Sb bond lengths. Sb is bonded to twelve equivalent Y atoms to form a mixture of corner and face-sharing SbY12 cuboctahedra.
DOI: 10.17188/1744373
title: Materials Data on YbSm3S4 by Materials Project

description: YbSm3S4 is Caswellsilverite-like structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Yb2+ is bonded to six equivalent S2- atoms to form YbS6 octahedra that share corners with six equivalent SmS6 octahedra, edges with six equivalent YbS6 octahedra, and edges with six equivalent SmS6 octahedra. The corner-sharing octahedral tilt angles are 2°. All Yb–S bond lengths are 2.81 Å. There are two inequivalent Sm2+ sites. In the first Sm2+ site, Sm2+ is bonded to six S2- atoms to form SmS6 octahedra that share corners with three equivalent YbS6 octahedra, corners with three equivalent SmS6 octahedra, edges with three equivalent YbS6 octahedra, and edges with nine SmS6 octahedra. The corner-sharing octahedra tilt angles range from 1–2°. There are three shorter (2.81 Å) and three longer (2.87 Å) Sm–S bond lengths. In the second Sm2+ site, Sm2+ is bonded to six equivalent S2- atoms to form a mixture of edge and corner-sharing SmS6 octahedra. The corner-sharing octahedral tilt angles are 1°. All Sm–S bond lengths are 2.84 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to three equivalent Yb2+ and three equivalent Sm2+ atoms to form a mixture of edge and corner-sharing SYb3Sm3 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. In the second S2- site, S2- is bonded to six Sm2+ atoms to form a mixture of edge and corner-sharing SSm6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°.
DOI: 10.17188/1744374
title: Materials Data on Zr2Re by Materials Project

description: Zr2Re is Frank-Kasper $\mu$ Phase-like structured and crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. there are three inequivalent Zr sites. In the first Zr site, Zr is bonded in a 9-coordinate geometry to three Zr and six Re atoms. There are two shorter (2.83 Å) and one longer (2.93 Å) Zr–Zr bond lengths. There are two shorter (3.20 Å) and four longer (3.23 Å) Zr–Re bond lengths. In the second Zr site, Zr is bonded in a 6-coordinate geometry to two Zr and four equivalent Re atoms. The Zr–Zr bond length is 2.75 Å. There are a spread of Zr–Re bond distances ranging from 2.99–3.12 Å. In the third Zr site, Zr is bonded in a 5-coordinate geometry to two equivalent Zr and five Re atoms. There are one shorter (2.83 Å) and one longer (2.85 Å) Zr–Zr bond lengths. There are a spread of Zr–Re bond distances ranging from 2.99–3.01 Å. There are two inequivalent Re sites. In the first Re site, Re is bonded to eight Zr and four equivalent Re atoms to form ReZr8Re4 cuboctahedra that share corners with sixteen equivalent ReZr10Re2 cuboctahedra, edges with two equivalent ReZr8Re4 cuboctahedra, and faces with four equivalent ReZr10Re2 cuboctahedra. All Re–Re bond lengths are 2.64 Å. In the second Re site, Re is bonded to ten Zr and two Re atoms to form ReZr10Re2 cuboctahedra that share corners with eleven ReZr8Re4 cuboctahedra, edges with three equivalent ReZr10Re2 cuboctahedra, and faces with seven ReZr8Re4 cuboctahedra. The Re–Re bond length is 2.59 Å.
DOI: 10.17188/1744375
title: Materials Data on NaSr2Ca by Materials Project

description: NaSr2Ca crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two NaSr2Ca ribbons oriented in the (0, 1, 0) direction. Na is bonded in a linear geometry to two equivalent Sr atoms. Both Na–Sr bond lengths are 3.78 Å. Sr is bonded in a linear geometry to one Na and one Ca atom. The Sr–Ca bond length is 3.80 Å. Ca is bonded in a linear geometry to two equivalent Sr atoms.
DOI: 10.17188/1744376
title: Materials Data on LiMn(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