cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1300870
title: Materials Data on BaTl2O4 by Materials Project

description: Tl2BaO4 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ba–O bond distances ranging from 2.66–3.13 Å. In the second Ba2+ site, Ba2+ is bonded in a distorted trigonal planar geometry to three O2- atoms. All Ba–O bond lengths are 2.62 Å. There are three inequivalent Tl3+ sites. In the first Tl3+ site, Tl3+ is bonded to six O2- atoms to form a mixture of face and corner-sharing TlO6 octahedra. The corner-sharing octahedra tilt angles range from 23–30°. There are a spread of Tl–O bond distances ranging from 2.21–2.45 Å. In the second Tl3+ site, Tl3+ is bonded to six O2- atoms to form a mixture of distorted face, edge, and corner-sharing TlO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Tl–O bond distances ranging from 2.23–2.43 Å. In the third Tl3+ site, Tl3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Tl–O bond distances ranging from 2.19–2.78 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded to four Tl3+ atoms to form distorted OTl4 trigonal pyramids that share corners with four equivalent OBaTl3 tetrahedra and edges with two equivalent OTl4 trigonal pyramids. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+ and three Tl3+ atoms. In the third O2- site, O2- is bonded in a 5-coordinate geometry to three Ba2+ and two equivalent Tl3+ atoms. In the fourth O2- site, O2- is bonded to one Ba2+ and three Tl3+ atoms to form distorted corner-sharing OBaTl3 tetrahedra. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to one Ba2+ and three Tl3+ atoms. In the sixth O2- site, O2- is bonded in a 5-coordinate geometry to three Ba2+ and two equivalent Tl3+ atoms. In the seventh O2- site, O2- is bonded in a square co-planar geometry to four Tl3+ atoms.
DOI: 10.17188/1300871
title: Materials Data on Ca3Pb3I14 by Materials Project

description: Ca3Pb3I14 crystallizes in the monoclinic P2_1/m space group. The structure is two-dimensional and consists of two Ca3Pb3I14 sheets oriented in the (-1, 0, 1) direction. there are three inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight I1- atoms. There are a spread of Ca–I bond distances ranging from 3.14–3.76 Å. In the second Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight I1- atoms. There are a spread of Ca–I bond distances ranging from 3.15–3.60 Å. In the third Ca2+ site, Ca2+ is bonded to six I1- atoms to form CaI6 octahedra that share edges with two equivalent CaI6 octahedra and edges with four PbI6 octahedra. There are a spread of Ca–I bond distances ranging from 3.15–3.19 Å. There are three inequivalent Pb+2.67+ sites. In the first Pb+2.67+ site, Pb+2.67+ is bonded to six I1- atoms to form PbI6 octahedra that share edges with two equivalent CaI6 octahedra and edges with two equivalent PbI6 octahedra. There are a spread of Pb–I bond distances ranging from 3.18–3.30 Å. In the second Pb+2.67+ site, Pb+2.67+ is bonded to six I1- atoms to form edge-sharing PbI6 octahedra. There are a spread of Pb–I bond distances ranging from 3.15–3.19 Å. In the third Pb+2.67+ site, Pb+2.67+ is bonded to six I1- atoms to form PbI6 octahedra that share edges with two equivalent CaI6 octahedra and edges with two equivalent PbI6 octahedra. There are a spread of Pb–I bond distances ranging from 3.17–3.26 Å. There are fourteen inequivalent I1- sites. In the first I1- site, I1- is bonded in a 3-coordinate geometry to one Ca2+ and two equivalent Pb+2.67+ atoms. In the second I1- site, I1- is bonded in a 3-coordinate geometry to two equivalent Ca2+ and one Pb+2.67+ atom. In the third I1- site, I1- is bonded in a 3-coordinate geometry to two equivalent Ca2+ and one Pb+2.67+ atom. In the fourth I1- site, I1- is bonded in a 3-coordinate geometry to one Ca2+ and two equivalent Pb+2.67+ atoms. In the fifth I1- site, I1- is bonded in an L-shaped geometry to two equivalent Ca2+ atoms. In the sixth I1- site, I1- is bonded in an L-shaped geometry to two equivalent Ca2+ atoms. In the seventh I1- site, I1- is bonded in a 3-coordinate geometry to one Ca2+ and two equivalent Pb+2.67+ atoms. In the eighth I1- site, I1- is bonded in a 3-coordinate geometry to one Ca2+ and two equivalent Pb+2.67+ atoms. In the ninth I1- site, I1- is bonded in a 2-coordinate geometry to two equivalent Ca2+ and one Pb+2.67+ atom. In the tenth I1- site, I1- is bonded in a 3-coordinate geometry to two equivalent Ca2+ and one Pb+2.67+ atom. In the eleventh I1- site, I1- is bonded in a 2-coordinate geometry to two equivalent Ca2+ and one Pb+2.67+ atom. In the twelfth I1- site, I1- is bonded in a 3-coordinate geometry to two equivalent Ca2+ and one Pb+2.67+ atom. In the thirteenth I1- site, I1- is bonded in a 1-coordinate geometry to one Ca2+ and two equivalent Pb+2.67+ atoms. In the fourteenth I1- site, I1- is bonded in a 3-coordinate geometry to one Ca2+ and two equivalent Pb+2.67+ atoms.
DOI: 10.17188/1300872
title: Materials Data on Dy2Zr2O7 by Materials Project

description: Dy2Zr2O7 crystallizes in the tetragonal P4_12_12 space group. The structure is three-dimensional. Dy3+ is bonded to seven O2- atoms to form distorted DyO7 pentagonal bipyramids that share corners with three equivalent ZrO5 trigonal bipyramids, edges with five equivalent DyO7 pentagonal bipyramids, and edges with three equivalent ZrO5 trigonal bipyramids. There are a spread of Dy–O bond distances ranging from 2.21–2.56 Å. Zr4+ is bonded to five O2- atoms to form distorted ZrO5 trigonal bipyramids that share corners with three equivalent DyO7 pentagonal bipyramids, a cornercorner with one ZrO5 trigonal bipyramid, edges with three equivalent DyO7 pentagonal bipyramids, and an edgeedge with one ZrO5 trigonal bipyramid. There are a spread of Zr–O bond distances ranging from 2.01–2.32 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Dy3+ and two equivalent Zr4+ atoms to form a mixture of distorted edge and corner-sharing ODy2Zr2 trigonal pyramids. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three equivalent Dy3+ and one Zr4+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Dy3+ and one Zr4+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Zr4+ atoms.
DOI: 10.17188/1300873
title: Materials Data on Sr2YI7 by Materials Project

description: Sr2YI7 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine I1- atoms. There are a spread of Sr–I bond distances ranging from 3.47–3.85 Å. In the second Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight I1- atoms. There are a spread of Sr–I bond distances ranging from 3.46–3.78 Å. Y3+ is bonded in a distorted pentagonal bipyramidal geometry to seven I1- atoms. There are a spread of Y–I bond distances ranging from 3.06–3.28 Å. There are seven inequivalent I1- sites. In the first I1- site, I1- is bonded in a distorted trigonal non-coplanar geometry to two Sr2+ and one Y3+ atom. In the second I1- site, I1- is bonded in a 4-coordinate geometry to three Sr2+ and one Y3+ atom. In the third I1- site, I1- is bonded in a distorted trigonal non-coplanar geometry to two Sr2+ and one Y3+ atom. In the fourth I1- site, I1- is bonded in a 2-coordinate geometry to two Sr2+ and one Y3+ atom. In the fifth I1- site, I1- is bonded in a 3-coordinate geometry to two Sr2+ and one Y3+ atom. In the sixth I1- site, I1- is bonded to three Sr2+ and one Y3+ atom to form a mixture of edge and corner-sharing ISr3Y tetrahedra. In the seventh I1- site, I1- is bonded to three Sr2+ and one Y3+ atom to form a mixture of distorted edge and corner-sharing ISr3Y tetrahedra.
DOI: 10.17188/1300874
title: Materials Data on Sr2YI7 by Materials Project

description: Sr2YI7 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are four inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 7-coordinate geometry to seven I1- atoms. There are a spread of Sr–I bond distances ranging from 3.36–3.95 Å. In the second Sr2+ site, Sr2+ is bonded in a 7-coordinate geometry to seven I1- atoms. There are a spread of Sr–I bond distances ranging from 3.37–3.55 Å. In the third Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight I1- atoms. There are a spread of Sr–I bond distances ranging from 3.36–4.01 Å. In the fourth Sr2+ site, Sr2+ is bonded to six I1- atoms to form distorted SrI6 pentagonal pyramids that share corners with two YI6 octahedra and a faceface with one YI6 octahedra. The corner-sharing octahedra tilt angles range from 60–63°. There are a spread of Sr–I bond distances ranging from 3.28–3.56 Å. There are two inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded to six I1- atoms to form YI6 octahedra that share a cornercorner with one SrI6 pentagonal pyramid and a faceface with one SrI6 pentagonal pyramid. There are a spread of Y–I bond distances ranging from 2.98–3.10 Å. In the second Y3+ site, Y3+ is bonded to six I1- atoms to form YI6 octahedra that share a cornercorner with one SrI6 pentagonal pyramid. There are a spread of Y–I bond distances ranging from 2.99–3.11 Å. There are fourteen inequivalent I1- sites. In the first I1- site, I1- is bonded in a distorted L-shaped geometry to two Sr2+ and one Y3+ atom. In the second I1- site, I1- is bonded in a distorted L-shaped geometry to one Sr2+ and one Y3+ atom. In the third I1- site, I1- is bonded in a 1-coordinate geometry to two Sr2+ and one Y3+ atom. In the fourth I1- site, I1- is bonded in a 3-coordinate geometry to two Sr2+ and one Y3+ atom. In the fifth I1- site, I1- is bonded in a distorted bent 120 degrees geometry to one Sr2+ and one Y3+ atom. In the sixth I1- site, I1- is bonded in a distorted trigonal non-coplanar geometry to two Sr2+ and one Y3+ atom. In the seventh I1- site, I1- is bonded in a 3-coordinate geometry to two Sr2+ and one Y3+ atom. In the eighth I1- site, I1- is bonded in a distorted T-shaped geometry to two Sr2+ and one Y3+ atom. In the ninth I1- site, I1- is bonded in a distorted trigonal non-coplanar geometry to three Sr2+ atoms. In the tenth I1- site, I1- is bonded in a distorted T-shaped geometry to three Sr2+ atoms. In the eleventh I1- site, I1- is bonded in a distorted trigonal non-coplanar geometry to two Sr2+ and one Y3+ atom. In the twelfth I1- site, I1- is bonded in a distorted bent 120 degrees geometry to two Sr2+ and one Y3+ atom. In the thirteenth I1- site, I1- is bonded in a 3-coordinate geometry to two Sr2+ and one Y3+ atom. In the fourteenth I1- site, I1- is bonded in a 3-coordinate geometry to two Sr2+ and one Y3+ atom.
DOI: 10.17188/1300875
title: Materials Data on Sr2LaCl7 by Materials Project

description: Sr2LaCl7 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded to seven Cl1- atoms to form distorted SrCl7 pentagonal bipyramids that share corners with five equivalent LaCl7 pentagonal bipyramids and an edgeedge with one LaCl7 pentagonal bipyramid. There are a spread of Sr–Cl bond distances ranging from 2.94–3.03 Å. In the second Sr2+ site, Sr2+ is bonded in a 7-coordinate geometry to seven Cl1- atoms. There are a spread of Sr–Cl bond distances ranging from 2.87–3.14 Å. La3+ is bonded to seven Cl1- atoms to form distorted LaCl7 pentagonal bipyramids that share corners with five equivalent SrCl7 pentagonal bipyramids and an edgeedge with one SrCl7 pentagonal bipyramid. There are a spread of La–Cl bond distances ranging from 2.84–3.04 Å. There are seven inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted T-shaped geometry to two Sr2+ and one La3+ atom. In the second Cl1- site, Cl1- is bonded in a trigonal non-coplanar geometry to two Sr2+ and one La3+ atom. In the third Cl1- site, Cl1- is bonded in a distorted trigonal non-coplanar geometry to two Sr2+ and one La3+ atom. In the fourth Cl1- site, Cl1- is bonded in a distorted trigonal non-coplanar geometry to two Sr2+ and one La3+ atom. In the fifth Cl1- site, Cl1- is bonded in a distorted trigonal planar geometry to two Sr2+ and one La3+ atom. In the sixth Cl1- site, Cl1- is bonded in a distorted T-shaped geometry to two Sr2+ and one La3+ atom. In the seventh Cl1- site, Cl1- is bonded in a 3-coordinate geometry to two Sr2+ and one La3+ atom.
DOI: 10.17188/1300876
title: Materials Data on Li2Ti3SnO8 by Materials Project

description: Li2Ti3SnO8 is Spinel-derived structured and crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three equivalent SnO6 octahedra and corners with nine equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 57–63°. There are three shorter (2.00 Å) and one longer (2.11 Å) Li–O bond lengths. In the second Li1+ site, Li1+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There is one shorter (1.83 Å) and three longer (1.97 Å) Li–O bond length. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent SnO6 octahedra, corners with three equivalent LiO4 tetrahedra, an edgeedge with one SnO6 octahedra, and edges with four equivalent TiO6 octahedra. The corner-sharing octahedral tilt angles are 53°. There are a spread of Ti–O bond distances ranging from 2.01–2.05 Å. Sn2+ is bonded to six O2- atoms to form SnO6 octahedra that share corners with six equivalent TiO6 octahedra, corners with three equivalent LiO4 tetrahedra, and edges with three equivalent TiO6 octahedra. The corner-sharing octahedral tilt angles are 53°. There are three shorter (2.12 Å) and three longer (2.20 Å) Sn–O bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, two equivalent Ti4+, and one Sn2+ atom. In the second O2- site, O2- is bonded to one Li1+, two equivalent Ti4+, and one Sn2+ atom to form distorted OLiTi2Sn tetrahedra that share corners with four OLiTi2Sn tetrahedra, a cornercorner with one OLiTi3 trigonal pyramid, edges with two equivalent OLiTi2Sn tetrahedra, and an edgeedge with one OLiTi3 trigonal pyramid. In the third O2- site, O2- is bonded to one Li1+ and three equivalent Ti4+ atoms to form a mixture of distorted edge and corner-sharing OLiTi3 trigonal pyramids. In the fourth O2- site, O2- is bonded to one Li1+ and three equivalent Ti4+ atoms to form distorted OLiTi3 tetrahedra that share corners with six equivalent OLiTi2Sn tetrahedra and corners with three equivalent OLiTi3 trigonal pyramids.
DOI: 10.17188/1300877
title: Materials Data on Sr2LaCl7 by Materials Project

description: Sr2LaCl7 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded to seven Cl1- atoms to form SrCl7 pentagonal bipyramids that share corners with three equivalent LaCl6 octahedra, corners with two equivalent SrCl7 pentagonal bipyramids, and an edgeedge with one LaCl6 octahedra. The corner-sharing octahedra tilt angles range from 39–54°. There are a spread of Sr–Cl bond distances ranging from 2.97–3.05 Å. In the second Sr2+ site, Sr2+ is bonded in a 5-coordinate geometry to seven Cl1- atoms. There are a spread of Sr–Cl bond distances ranging from 2.83–3.45 Å. La3+ is bonded to six Cl1- atoms to form LaCl6 octahedra that share corners with three equivalent SrCl7 pentagonal bipyramids and an edgeedge with one SrCl7 pentagonal bipyramid. There are a spread of La–Cl bond distances ranging from 2.72–2.85 Å. There are five inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a trigonal planar geometry to two Sr2+ and one La3+ atom. In the second Cl1- site, Cl1- is bonded in a bent 150 degrees geometry to one Sr2+ and one La3+ atom. In the third Cl1- site, Cl1- is bonded in a distorted trigonal planar geometry to three Sr2+ atoms. In the fourth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two Sr2+ and one La3+ atom. In the fifth Cl1- site, Cl1- is bonded in a distorted trigonal planar geometry to two Sr2+ and one La3+ atom.
DOI: 10.17188/1300878
title: Materials Data on Tb3NbO7 by Materials Project

description: Tb3NbO7 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Tb3+ sites. In the first Tb3+ site, Tb3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Tb–O bond distances ranging from 2.31–2.42 Å. In the second Tb3+ site, Tb3+ is bonded to seven O2- atoms to form distorted TbO7 pentagonal bipyramids that share corners with two equivalent NbO6 octahedra, corners with three equivalent TbO7 pentagonal bipyramids, edges with two equivalent NbO6 octahedra, and edges with two equivalent TbO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 33–45°. There are a spread of Tb–O bond distances ranging from 2.27–2.62 Å. Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with two equivalent NbO6 octahedra, corners with four equivalent TbO7 pentagonal bipyramids, and edges with four equivalent TbO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 40°. There are a spread of Nb–O bond distances ranging from 1.94–2.09 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to three Tb3+ and one Nb5+ atom to form distorted OTb3Nb tetrahedra that share corners with four equivalent OTb4 tetrahedra and edges with four OTb3Nb tetrahedra. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Tb3+ and one Nb5+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Tb3+ and two equivalent Nb5+ atoms. In the fourth O2- site, O2- is bonded to four Tb3+ atoms to form a mixture of edge and corner-sharing OTb4 tetrahedra.
DOI: 10.17188/1300880
title: Materials Data on Na4Co2C4SO16 by Materials Project

description: Na4Co2C4SO16 crystallizes in the orthorhombic F222 space group. The structure is three-dimensional. there are four inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a distorted hexagonal planar geometry to six O2- atoms. There are two shorter (2.43 Å) and four longer (2.47 Å) Na–O bond lengths. In the second Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with two equivalent NaO6 octahedra, edges with two equivalent CoO6 octahedra, and an edgeedge with one SO4 tetrahedra. The corner-sharing octahedral tilt angles are 86°. There are a spread of Na–O bond distances ranging from 2.44–2.49 Å. In the third Na1+ site, Na1+ is bonded in a distorted hexagonal planar geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.43–2.49 Å. In the fourth Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with two equivalent NaO6 octahedra, edges with two equivalent CoO6 octahedra, and an edgeedge with one SO4 tetrahedra. The corner-sharing octahedral tilt angles are 86°. There are a spread of Na–O bond distances ranging from 2.43–2.46 Å. Co3+ is bonded to six O2- atoms to form CoO6 octahedra that share edges with two NaO6 octahedra. There are a spread of Co–O bond distances ranging from 2.02–2.14 Å. There are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.29–1.31 Å. In the second C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.29 Å) and one longer (1.31 Å) C–O bond length. There are two inequivalent S6+ sites. In the first S6+ site, S6+ is bonded to four equivalent O2- atoms to form SO4 tetrahedra that share edges with two equivalent NaO6 octahedra. All S–O bond lengths are 1.49 Å. In the second S6+ site, S6+ is bonded to four equivalent O2- atoms to form SO4 tetrahedra that share edges with two equivalent NaO6 octahedra. All S–O bond lengths are 1.50 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded to three Na1+ and one S6+ atom to form distorted edge-sharing ONa3S trigonal pyramids. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Na1+, one Co3+, and one C4+ atom. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Na1+, one Co3+, and one C4+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Co3+, and one C4+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Co3+, and one C4+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Co3+, and one C4+ atom. In the seventh O2- site, O2- is bonded in a distorted L-shaped geometry to one Na1+ and one S6+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Co3+, and one C4+ atom.
DOI: 10.17188/1300881
title: Materials Data on Li3V2FeO6 (SG:12) 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: 10.17188/1300882
title: Materials Data on Mn3CuO8 (SG:166) 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: 10.17188/1300883
title: Materials Data on Li3Cr2NiO6 (SG:12) 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