cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1754068
title: Materials Data on Mn2O3 by Materials Project

description: Mn2O3 is Hausmannite-like structured and crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. there are five inequivalent Mn3+ sites. In the first Mn3+ site, Mn3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 48–49°. There are a spread of Mn–O bond distances ranging from 1.97–2.15 Å. In the second Mn3+ site, Mn3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 49–50°. There are four shorter (1.99 Å) and two longer (2.16 Å) Mn–O bond lengths. In the third Mn3+ site, Mn3+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 49–60°. There are a spread of Mn–O bond distances ranging from 1.94–2.34 Å. In the fourth Mn3+ site, Mn3+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 48–60°. There are a spread of Mn–O bond distances ranging from 1.92–2.28 Å. In the fifth Mn3+ site, Mn3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mn–O bond distances ranging from 1.95–2.38 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to four Mn3+ atoms. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to four Mn3+ atoms. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to four Mn3+ atoms. In the fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to four Mn3+ atoms. In the fifth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to four Mn3+ atoms. In the sixth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to four Mn3+ atoms.
DOI: 10.17188/1754069
title: Materials Data on Li3GdBi2 by Materials Project

description: Li3GdBi2 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. there are two inequivalent Li sites. In the first Li site, Li is bonded in a 12-coordinate geometry to six equivalent Li, two equivalent Gd, and six equivalent Bi atoms. All Li–Li bond lengths are 2.93 Å. Both Li–Gd bond lengths are 3.68 Å. All Li–Bi bond lengths are 3.29 Å. In the second Li site, Li is bonded to three equivalent Li and four equivalent Bi atoms to form distorted LiLi3Bi4 tetrahedra that share corners with three equivalent GdLi2Bi6 octahedra, corners with three equivalent LiLi3Bi4 tetrahedra, edges with three equivalent GdLi2Bi6 octahedra, edges with six equivalent LiLi3Bi4 tetrahedra, faces with three equivalent GdLi2Bi6 octahedra, and faces with three equivalent LiLi3Bi4 tetrahedra. The corner-sharing octahedral tilt angles are 18°. There are three shorter (2.81 Å) and one longer (2.96 Å) Li–Bi bond lengths. Gd is bonded to two equivalent Li and six equivalent Bi atoms to form GdLi2Bi6 octahedra that share corners with two equivalent GdLi2Bi6 octahedra, corners with six equivalent LiLi3Bi4 tetrahedra, edges with six equivalent GdLi2Bi6 octahedra, edges with six equivalent LiLi3Bi4 tetrahedra, and faces with six equivalent LiLi3Bi4 tetrahedra. The corner-sharing octahedral tilt angles are 0°. All Gd–Bi bond lengths are 3.27 Å. Bi is bonded in a 10-coordinate geometry to seven Li and three equivalent Gd atoms.
DOI: 10.17188/1754070
title: Materials Data on BaFe2S2O 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: 10.17188/1754071
title: Materials Data on BaTmFeCuO5 by Materials Project

description: BaTmFeCuO5 crystallizes in the tetragonal P4mm space group. The structure is three-dimensional. Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.79 Å) and four longer (2.94 Å) Ba–O bond lengths. Tm3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.34 Å) and four longer (2.43 Å) Tm–O bond lengths. Fe3+ is bonded to five O2- atoms to form distorted FeO5 trigonal bipyramids that share a cornercorner with one CuO5 square pyramid and corners with four equivalent FeO5 trigonal bipyramids. There is one shorter (1.87 Å) and four longer (2.02 Å) Fe–O bond length. Cu2+ is bonded to five O2- atoms to form CuO5 square pyramids that share corners with four equivalent CuO5 square pyramids and a cornercorner with one FeO5 trigonal bipyramid. There are four shorter (1.95 Å) and one longer (2.52 Å) Cu–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Ba2+, two equivalent Tm3+, and two equivalent Cu2+ atoms. In the second O2- site, O2- is bonded to two equivalent Tm3+ and two equivalent Fe3+ atoms to form a mixture of distorted corner and edge-sharing OTm2Fe2 tetrahedra. In the third O2- site, O2- is bonded in a 6-coordinate geometry to four equivalent Ba2+, one Fe3+, and one Cu2+ atom.
DOI: 10.17188/1754072
title: Materials Data on KHg5Br11 by Materials Project

description: KHg5Br11 crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of two KHg5Br11 sheets oriented in the (0, 1, 0) direction. K1+ is bonded in a 6-coordinate geometry to ten Br1- atoms. There are a spread of K–Br bond distances ranging from 3.50–4.07 Å. There are two inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded in a 2-coordinate geometry to three Br1- atoms. There are a spread of Hg–Br bond distances ranging from 2.47–3.31 Å. In the second Hg2+ site, Hg2+ is bonded in a distorted linear geometry to six Br1- atoms. There are two shorter (2.47 Å) and four longer (3.53 Å) Hg–Br bond lengths. There are four inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a distorted single-bond geometry to one Hg2+ atom. In the second Br1- site, Br1- is bonded in a distorted single-bond geometry to one K1+ and one Hg2+ atom. In the third Br1- site, Br1- is bonded to two equivalent K1+ and four equivalent Hg2+ atoms to form corner-sharing BrK2Hg4 octahedra. The corner-sharing octahedral tilt angles are 0°. In the fourth Br1- site, Br1- is bonded in a distorted single-bond geometry to one K1+ and two Hg2+ atoms.
DOI: 10.17188/1754073
title: Materials Data on Er3Al3CoGe2 by Materials Project

description: Er3CoAl3Ge2 crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Er is bonded in a 5-coordinate geometry to one Co, six equivalent Al, and four equivalent Ge atoms. The Er–Co bond length is 2.78 Å. There are four shorter (3.18 Å) and two longer (3.29 Å) Er–Al bond lengths. All Er–Ge bond lengths are 2.95 Å. Co is bonded in a distorted q6 geometry to three equivalent Er and six equivalent Al atoms. All Co–Al bond lengths are 2.60 Å. Al is bonded to six equivalent Er, two equivalent Co, two equivalent Al, and two equivalent Ge atoms to form a mixture of distorted corner, edge, and face-sharing AlEr6Al2Co2Ge2 tetrahedra. Both Al–Al bond lengths are 2.71 Å. Both Al–Ge bond lengths are 2.74 Å. Ge is bonded in a 9-coordinate geometry to six equivalent Er and three equivalent Al atoms.
DOI: 10.17188/1754074
title: Materials Data on Sr2Ca14Mn14Al2O43 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: 10.17188/1754075
title: Materials Data on Sr2UMnO6 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: 10.17188/1754076
title: Materials Data on Nb5Ge3B by Materials Project

description: Nb5BGe3 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. there are two inequivalent Nb sites. In the first Nb site, Nb is bonded in a 6-coordinate geometry to six equivalent Ge atoms. All Nb–Ge bond lengths are 2.73 Å. In the second Nb site, Nb is bonded in a 7-coordinate geometry to two equivalent B and five equivalent Ge atoms. Both Nb–B bond lengths are 2.32 Å. There are a spread of Nb–Ge bond distances ranging from 2.72–2.95 Å. B is bonded to six equivalent Nb atoms to form face-sharing BNb6 octahedra. Ge is bonded in a 9-coordinate geometry to nine Nb atoms.
DOI: 10.17188/1754077
title: Materials Data on BaSnHg2 by Materials Project

description: BaHg2Sn crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two BaHg2Sn ribbons oriented in the (1, 0, 0) direction. Ba is bonded in a linear geometry to two equivalent Hg atoms. Both Ba–Hg bond lengths are 3.43 Å. Hg is bonded in a linear geometry to one Ba and one Sn atom. The Hg–Sn bond length is 2.89 Å. Sn is bonded in a linear geometry to two equivalent Hg atoms.
DOI: 10.17188/1754078
title: Materials Data on Eu2MnSi2O7 by Materials Project

description: Eu2MnSi2O7 crystallizes in the tetragonal P-42_1m space group. The structure is three-dimensional. Eu2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Eu–O bond distances ranging from 2.57–2.85 Å. Mn2+ is bonded to four equivalent O2- atoms to form MnO4 tetrahedra that share corners with four equivalent SiO4 tetrahedra. All Mn–O bond lengths are 2.05 Å. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one SiO4 tetrahedra and corners with two equivalent MnO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.62–1.68 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Eu2+ and two equivalent Si4+ atoms. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three equivalent Eu2+ and one Si4+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Eu2+, one Mn2+, and one Si4+ atom.
DOI: 10.17188/1754079
title: Materials Data on TiIn by Materials Project

description: TiIn is Tetraauricupride structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Ti is bonded to four equivalent Ti and eight equivalent In atoms to form TiTi4In8 cuboctahedra that share corners with twelve equivalent TiTi4In8 cuboctahedra, edges with eight equivalent TiTi4In8 cuboctahedra, edges with sixteen equivalent InTi8In4 cuboctahedra, faces with eight equivalent InTi8In4 cuboctahedra, and faces with ten equivalent TiTi4In8 cuboctahedra. All Ti–Ti bond lengths are 3.01 Å. All Ti–In bond lengths are 3.01 Å. In is bonded to eight equivalent Ti and four equivalent In atoms to form InTi8In4 cuboctahedra that share corners with twelve equivalent InTi8In4 cuboctahedra, edges with eight equivalent InTi8In4 cuboctahedra, edges with sixteen equivalent TiTi4In8 cuboctahedra, faces with eight equivalent TiTi4In8 cuboctahedra, and faces with ten equivalent InTi8In4 cuboctahedra. All In–In bond lengths are 3.01 Å.
DOI: 10.17188/1754081
title: Materials Data on FeSn3(PO4)6 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: 10.17188/1754082
title: Materials Data on NbGePt by Materials Project

description: NbPtGe crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Nb is bonded in a 11-coordinate geometry to six equivalent Pt and five equivalent Ge atoms. There are a spread of Nb–Pt bond distances ranging from 2.99–3.08 Å. There are a spread of Nb–Ge bond distances ranging from 2.71–2.87 Å. Pt is bonded in a 12-coordinate geometry to six equivalent Nb and four equivalent Ge atoms. There are a spread of Pt–Ge bond distances ranging from 2.47–2.59 Å. Ge is bonded in a 9-coordinate geometry to five equivalent Nb and four equivalent Pt atoms.
DOI: 10.17188/1754083
title: Materials Data on Li2Cr2(Si2O5)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: 10.17188/1754085
title: Materials Data on Li2VO2F 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: 10.17188/1754086
title: Materials Data on Nb9P2O25 by Materials Project

description: Nb9P2O25 crystallizes in the tetragonal I4/m space group. The structure is three-dimensional. there are three inequivalent Nb+4.44+ sites. In the first Nb+4.44+ site, Nb+4.44+ is bonded to six O2- atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are two shorter (1.94 Å) and four longer (2.06 Å) Nb–O bond lengths. In the second Nb+4.44+ site, Nb+4.44+ is bonded to six O2- atoms to form a mixture of distorted corner and edge-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 1–30°. There are a spread of Nb–O bond distances ranging from 1.85–2.37 Å. In the third Nb+4.44+ site, Nb+4.44+ is bonded to six O2- atoms to form distorted NbO6 octahedra that share corners with four NbO6 octahedra, corners with two equivalent PO4 tetrahedra, and edges with two equivalent NbO6 octahedra. The corner-sharing octahedra tilt angles range from 8–32°. There are a spread of Nb–O bond distances ranging from 1.85–2.37 Å. P5+ is bonded to four equivalent O2- atoms to form PO4 tetrahedra that share corners with four equivalent NbO6 octahedra and edges with two equivalent PO4 tetrahedra. The corner-sharing octahedral tilt angles are 48°. All P–O bond lengths are 1.90 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Nb+4.44+ and two equivalent P5+ atoms. In the second O2- site, O2- is bonded in a linear geometry to two equivalent Nb+4.44+ atoms. In the third O2- site, O2- is bonded in a linear geometry to two Nb+4.44+ atoms. In the fourth O2- site, O2- is bonded in a linear geometry to two Nb+4.44+ atoms. The O–Nb bond length is 1.85 Å. In the fifth O2- site, O2- is bonded in a linear geometry to two Nb+4.44+ atoms. The O–Nb bond length is 1.85 Å. In the sixth O2- site, O2- is bonded in a linear geometry to two Nb+4.44+ atoms. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to three Nb+4.44+ atoms. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to three Nb+4.44+ atoms. In the ninth O2- site, O2- is bonded in a linear geometry to two Nb+4.44+ atoms.
DOI: 10.17188/1754087
title: Materials Data on Sr3(IrN2)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: 10.17188/1754089
title: Materials Data on Li2N by Materials Project

description: Li2N is Fluorite structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Li1+ is bonded to four equivalent N2- atoms to form a mixture of edge and corner-sharing LiN4 tetrahedra. All Li–N bond lengths are 2.10 Å. N2- is bonded in a body-centered cubic geometry to eight equivalent Li1+ atoms.
DOI: 10.17188/1754090
title: Materials Data on Hf2SN2 by Materials Project

description: Hf2N2S is Hausmannite-derived structured and crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. Hf4+ is bonded to four equivalent N3- and two equivalent S2- atoms to form a mixture of distorted edge and corner-sharing HfS2N4 octahedra. The corner-sharing octahedra tilt angles range from 0–29°. There are two shorter (2.13 Å) and two longer (2.14 Å) Hf–N bond lengths. Both Hf–S bond lengths are 2.66 Å. N3- is bonded to four equivalent Hf4+ atoms to form a mixture of distorted edge and corner-sharing NHf4 tetrahedra. S2- is bonded in a square co-planar geometry to four equivalent Hf4+ atoms.
DOI: 10.17188/1754091
title: Materials Data on Li2Mn7F16 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: 10.17188/1754093
title: Materials Data on CoO2 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: 10.17188/1754094
title: Materials Data on CCl 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: 10.17188/1754095
title: Materials Data on MgSb by Materials Project

description: MgSb crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are three inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded in a 6-coordinate geometry to six Sb2- atoms. There are a spread of Mg–Sb bond distances ranging from 3.19–3.32 Å. In the second Mg2+ site, Mg2+ is bonded in a distorted hexagonal planar geometry to six Sb2- atoms. There are a spread of Mg–Sb bond distances ranging from 3.01–3.20 Å. In the third Mg2+ site, Mg2+ is bonded in a distorted pentagonal planar geometry to five Sb2- atoms. There are a spread of Mg–Sb bond distances ranging from 3.13–3.23 Å. There are three inequivalent Sb2- sites. In the first Sb2- site, Sb2- is bonded in a 5-coordinate geometry to five Mg2+ atoms. In the second Sb2- site, Sb2- is bonded in a 6-coordinate geometry to six Mg2+ atoms. In the third Sb2- site, Sb2- is bonded in a 6-coordinate geometry to six Mg2+ atoms.
DOI: 10.17188/1754096
title: Materials Data on Co3(AsO4)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: 10.17188/1754097
title: Materials Data on Mg2Sb by Materials Project

description: Mg2Sb crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Mg sites. In the first Mg site, Mg is bonded in a 10-coordinate geometry to four equivalent Sb atoms. There are two shorter (3.11 Å) and two longer (3.12 Å) Mg–Sb bond lengths. In the second Mg site, Mg is bonded in a distorted rectangular see-saw-like geometry to four equivalent Sb atoms. There are a spread of Mg–Sb bond distances ranging from 2.96–3.00 Å. Sb is bonded to eight Mg atoms to form a mixture of distorted edge, face, and corner-sharing SbMg8 hexagonal bipyramids.
DOI: 10.17188/1754098
title: Materials Data on SbO3 by Materials Project

description: SbO3 crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Sb is bonded to six equivalent O atoms to form corner-sharing SbO6 octahedra. The corner-sharing octahedral tilt angles are 45°. All Sb–O bond lengths are 2.00 Å. O is bonded in a bent 150 degrees geometry to two equivalent Sb atoms.
DOI: 10.17188/1754099
title: Materials Data on P2H12N8O3 by Materials Project

description: P2N7H12NO3 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two nitric acid molecules and two P2N7H12 clusters. In each P2N7H12 cluster, there are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four N2- atoms to form corner-sharing PN4 tetrahedra. There are a spread of P–N bond distances ranging from 1.59–1.66 Å. In the second P5+ site, P5+ is bonded to four N2- atoms to form corner-sharing PN4 tetrahedra. There are a spread of P–N bond distances ranging from 1.59–1.66 Å. There are seven inequivalent N2- sites. In the first N2- site, N2- is bonded in a distorted trigonal non-coplanar geometry to one P5+ and two H1+ atoms. There is one shorter (1.02 Å) and one longer (1.03 Å) N–H bond length. In the second N2- site, N2- is bonded in a distorted trigonal non-coplanar geometry to one P5+ and two H1+ atoms. Both N–H bond lengths are 1.02 Å. In the third N2- site, N2- is bonded in a distorted trigonal non-coplanar geometry to one P5+ and two H1+ atoms. There is one shorter (1.02 Å) and one longer (1.03 Å) N–H bond length. In the fourth N2- site, N2- is bonded in a distorted trigonal non-coplanar geometry to one P5+ and two H1+ atoms. There is one shorter (1.02 Å) and one longer (1.03 Å) N–H bond length. In the fifth N2- site, N2- is bonded in a distorted trigonal non-coplanar geometry to one P5+ and two H1+ atoms. There is one shorter (1.02 Å) and one longer (1.03 Å) N–H bond length. In the sixth N2- site, N2- is bonded in a distorted trigonal planar geometry to one P5+ and two H1+ atoms. Both N–H bond lengths are 1.02 Å. In the seventh N2- site, N2- is bonded in a bent 120 degrees geometry to two P5+ atoms. There are twelve inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N2- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N2- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N2- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N2- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one N2- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one N2- atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one N2- atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one N2- atom. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one N2- atom. In the tenth H1+ site, H1+ is bonded in a single-bond geometry to one N2- atom. In the eleventh H1+ site, H1+ is bonded in a single-bond geometry to one N2- atom. In the twelfth H1+ site, H1+ is bonded in a single-bond geometry to one N2- atom.
DOI: 10.17188/1754100
title: Materials Data on LiMn4(PO4)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