cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1688116
title: Materials Data on ZnSn2H12(OF)6 by Materials Project

description: ZnSn2H12(OF)6 crystallizes in the triclinic P-1 space group. The structure is one-dimensional and consists of one ZnSn2H12(OF)6 ribbon oriented in the (0, 0, 1) direction. Zn2+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Zn–O bond distances ranging from 2.11–2.15 Å. Sn2+ is bonded in a distorted T-shaped geometry to three F1- atoms. There are one shorter (2.11 Å) and two longer (2.12 Å) Sn–F bond lengths. There are six inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- and one F1- atom. The H–O bond length is 0.99 Å. The H–F bond length is 1.65 Å. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one O2- and one F1- atom. The H–O bond length is 0.99 Å. The H–F bond length is 1.67 Å. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Zn2+ and two H1+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Zn2+ and two H1+ atoms. In the third O2- site, O2- is bonded in a distorted water-like geometry to one Zn2+ and two H1+ atoms. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a 3-coordinate geometry to one Sn2+ and two H1+ atoms. In the second F1- site, F1- is bonded in a 1-coordinate geometry to one Sn2+ atom. In the third F1- site, F1- is bonded in a distorted single-bond geometry to one Sn2+ atom.
DOI: 10.17188/1688117
title: Materials Data on Y(AlFe2)4 by Materials Project

description: Y(Fe2Al)4 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Y is bonded in a 12-coordinate geometry to sixteen Fe and four equivalent Al atoms. There are eight shorter (3.16 Å) and eight longer (3.25 Å) Y–Fe bond lengths. All Y–Al bond lengths are 2.93 Å. There are two inequivalent Fe sites. In the first Fe site, Fe is bonded to two equivalent Y, six Fe, and four equivalent Al atoms to form a mixture of distorted edge, face, and corner-sharing FeY2Al4Fe6 cuboctahedra. There are four shorter (2.46 Å) and two longer (2.47 Å) Fe–Fe bond lengths. All Fe–Al bond lengths are 2.59 Å. In the second Fe site, Fe is bonded in a 12-coordinate geometry to two equivalent Y, six Fe, and four equivalent Al atoms. Both Fe–Fe bond lengths are 2.80 Å. There are two shorter (2.62 Å) and two longer (2.65 Å) Fe–Al bond lengths. Al is bonded in a 10-coordinate geometry to one Y, eight Fe, and one Al atom. The Al–Al bond length is 2.63 Å.
DOI: 10.17188/1688119
title: Materials Data on Pb2SeS by Materials Project

description: Pb2SeS is Caswellsilverite structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Pb2+ is bonded to three equivalent Se2- and three equivalent S2- atoms to form a mixture of edge and corner-sharing PbSe3S3 octahedra. The corner-sharing octahedral tilt angles are 0°. All Pb–Se bond lengths are 3.10 Å. All Pb–S bond lengths are 3.03 Å. Se2- is bonded to six equivalent Pb2+ atoms to form SePb6 octahedra that share corners with six equivalent SPb6 octahedra, edges with six equivalent SePb6 octahedra, and edges with six equivalent SPb6 octahedra. The corner-sharing octahedral tilt angles are 2°. S2- is bonded to six equivalent Pb2+ atoms to form SPb6 octahedra that share corners with six equivalent SePb6 octahedra, edges with six equivalent SePb6 octahedra, and edges with six equivalent SPb6 octahedra. The corner-sharing octahedral tilt angles are 2°.
DOI: 10.17188/1688120
title: Materials Data on MgHOF by Materials Project

description: MgF(OH) crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Mg2+ is bonded to three equivalent O2- and three equivalent F1- atoms to form a mixture of edge and corner-sharing MgO3F3 octahedra. The corner-sharing octahedral tilt angles are 51°. There are two shorter (2.06 Å) and one longer (2.08 Å) Mg–O bond lengths. There are one shorter (2.05 Å) and two longer (2.08 Å) Mg–F bond lengths. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. O2- is bonded in a distorted single-bond geometry to three equivalent Mg2+ and one H1+ atom. F1- is bonded in a distorted trigonal planar geometry to three equivalent Mg2+ atoms.
DOI: 10.17188/1688121
title: Materials Data on TmZnGe by Materials Project

description: TmZnGe crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Tm sites. In the first Tm site, Tm is bonded in a 12-coordinate geometry to six equivalent Zn and six equivalent Ge atoms. All Tm–Zn bond lengths are 2.88 Å. All Tm–Ge bond lengths are 3.23 Å. In the second Tm site, Tm is bonded to six equivalent Ge atoms to form distorted edge-sharing TmGe6 octahedra. All Tm–Ge bond lengths are 2.97 Å. Zn is bonded in a 6-coordinate geometry to three equivalent Tm and three equivalent Ge atoms. All Zn–Ge bond lengths are 2.51 Å. Ge is bonded in a 6-coordinate geometry to six Tm and three equivalent Zn atoms.
DOI: 10.17188/1688122
title: Materials Data on Ga3Sn3N5 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: 10.17188/1688123
title: Materials Data on Ti5Mn3 by Materials Project

description: Ti5Mn3 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. there are two inequivalent Ti sites. In the first Ti site, Ti is bonded in a 8-coordinate geometry to eight Ti and six equivalent Mn atoms. There are two shorter (2.63 Å) and six longer (3.09 Å) Ti–Ti bond lengths. All Ti–Mn bond lengths are 2.56 Å. In the second Ti site, Ti is bonded in a 3-coordinate geometry to ten Ti and five equivalent Mn atoms. There are two shorter (2.96 Å) and four longer (3.14 Å) Ti–Ti bond lengths. There are a spread of Ti–Mn bond distances ranging from 2.49–2.87 Å. Mn is bonded in a 11-coordinate geometry to nine Ti atoms.
DOI: 10.17188/1688124
title: Materials Data on InCoO3 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: 10.17188/1688125
title: Materials Data on InRh3PbS2 by Materials Project

description: Rh3InPbS2 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Rh is bonded in a 4-coordinate geometry to two equivalent In, two equivalent Pb, and two equivalent S atoms. Both Rh–In bond lengths are 2.87 Å. Both Rh–Pb bond lengths are 2.86 Å. Both Rh–S bond lengths are 2.31 Å. In is bonded to six equivalent Rh and two equivalent S atoms to form corner-sharing InRh6S2 hexagonal bipyramids. Both In–S bond lengths are 3.06 Å. Pb is bonded in a distorted hexagonal planar geometry to six equivalent Rh atoms. S is bonded in a 4-coordinate geometry to three equivalent Rh and one In atom.
DOI: 10.17188/1688126
title: Materials Data on La3FeNiS7 by Materials Project

description: La3FeNiS7 crystallizes in the hexagonal P6_3 space group. The structure is three-dimensional. La3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of La–S bond distances ranging from 2.90–3.39 Å. Fe3+ is bonded in a tetrahedral geometry to four S2- atoms. There are one shorter (2.20 Å) and three longer (2.26 Å) Fe–S bond lengths. Ni2+ is bonded to six equivalent S2- atoms to form face-sharing NiS6 octahedra. All Ni–S bond lengths are 2.47 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 6-coordinate geometry to four equivalent La3+ and two equivalent Ni2+ atoms. In the second S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three equivalent La3+ and one Fe3+ atom. In the third S2- site, S2- is bonded in a distorted tetrahedral geometry to three equivalent La3+ and one Fe3+ atom.
DOI: 10.17188/1688127
title: Materials Data on La2MgIn by Materials Project

description: MgLa2In crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two MgLa2In ribbons oriented in the (1, 0, 0) direction. Mg is bonded in a linear geometry to two equivalent La atoms. Both Mg–La bond lengths are 3.30 Å. La is bonded in a linear geometry to one Mg and one In atom. The La–In bond length is 2.97 Å. In is bonded in a linear geometry to two equivalent La atoms.
DOI: 10.17188/1688128
title: Materials Data on Fe3NiF6 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: 10.17188/1688130
title: Materials Data on Re2Te4Cl22O by Materials Project

description: Re2Te4OCl22 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of two Re2Te4OCl22 clusters. Re7+ is bonded to one O2- and five Cl1- atoms to form ReCl5O octahedra that share a cornercorner with one ReCl5O octahedra and corners with four TeCl5 square pyramids. The corner-sharing octahedral tilt angles are 0°. The Re–O bond length is 1.86 Å. There are a spread of Re–Cl bond distances ranging from 2.31–2.43 Å. There are two inequivalent Te+2.50+ sites. In the first Te+2.50+ site, Te+2.50+ is bonded to five Cl1- atoms to form distorted TeCl5 square pyramids that share corners with two equivalent ReCl5O octahedra. The corner-sharing octahedra tilt angles range from 76–78°. There are a spread of Te–Cl bond distances ranging from 2.32–2.99 Å. In the second Te+2.50+ site, Te+2.50+ is bonded to five Cl1- atoms to form TeCl5 square pyramids that share corners with two equivalent ReCl5O octahedra. The corner-sharing octahedra tilt angles range from 76–77°. There are a spread of Te–Cl bond distances ranging from 2.33–2.92 Å. O2- is bonded in a linear geometry to two equivalent Re7+ atoms. There are eleven inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Te+2.50+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Te+2.50+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Te+2.50+ atom. In the fourth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to one Re7+ and one Te+2.50+ atom. In the fifth Cl1- site, Cl1- is bonded in a single-bond geometry to one Te+2.50+ atom. In the sixth Cl1- site, Cl1- is bonded in a distorted water-like geometry to one Re7+ and one Te+2.50+ atom. In the seventh Cl1- site, Cl1- is bonded in a single-bond geometry to one Te+2.50+ atom. In the eighth Cl1- site, Cl1- is bonded in a distorted water-like geometry to one Re7+ and one Te+2.50+ atom. In the ninth Cl1- site, Cl1- is bonded in a single-bond geometry to one Te+2.50+ atom. In the tenth Cl1- site, Cl1- is bonded in a single-bond geometry to one Re7+ atom. In the eleventh Cl1- site, Cl1- is bonded in a distorted water-like geometry to one Re7+ and one Te+2.50+ atom.
DOI: 10.17188/1688131
title: Materials Data on MgMnSiO5 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: 10.17188/1688132
title: Materials Data on MgVPO5 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: 10.17188/1688134
title: Materials Data on LiMnH4(SO5)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: 10.17188/1688135
title: Materials Data on Zr2N2O by Materials Project

description: Zr2ON2 is Ilmenite-like structured and crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are two inequivalent Zr4+ sites. In the first Zr4+ site, Zr4+ is bonded to four N3- and two equivalent O2- atoms to form a mixture of distorted face, edge, and corner-sharing ZrN4O2 octahedra. The corner-sharing octahedra tilt angles range from 43–69°. There are a spread of Zr–N bond distances ranging from 2.06–2.25 Å. There are one shorter (2.20 Å) and one longer (2.51 Å) Zr–O bond lengths. In the second Zr4+ site, Zr4+ is bonded to four N3- and two equivalent O2- atoms to form a mixture of distorted face, edge, and corner-sharing ZrN4O2 octahedra. The corner-sharing octahedra tilt angles range from 46–69°. There are a spread of Zr–N bond distances ranging from 2.12–2.41 Å. There are one shorter (2.10 Å) and one longer (2.30 Å) Zr–O bond lengths. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a 4-coordinate geometry to four Zr4+ atoms. In the second N3- site, N3- is bonded to four Zr4+ atoms to form distorted corner-sharing NZr4 trigonal pyramids. O2- is bonded in a 4-coordinate geometry to four Zr4+ atoms.
DOI: 10.17188/1688136
title: Materials Data on PuPbO3 by Materials Project

description: PuPbO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Pu4+ is bonded to six equivalent O2- atoms to form PuO6 octahedra that share corners with six equivalent PuO6 octahedra and faces with eight equivalent PbO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Pu–O bond lengths are 2.18 Å. Pb2+ is bonded to twelve equivalent O2- atoms to form PbO12 cuboctahedra that share corners with twelve equivalent PbO12 cuboctahedra, faces with six equivalent PbO12 cuboctahedra, and faces with eight equivalent PuO6 octahedra. All Pb–O bond lengths are 3.08 Å. O2- is bonded in a linear geometry to two equivalent Pu4+ and four equivalent Pb2+ atoms.
DOI: 10.17188/1688137
title: Materials Data on Ce2Co3Si5 by Materials Project

description: Ce2Co3Si5 crystallizes in the orthorhombic Ibam space group. The structure is three-dimensional. Ce3+ is bonded in a 10-coordinate geometry to ten Si+2.40- atoms. There are a spread of Ce–Si bond distances ranging from 2.89–3.14 Å. There are two inequivalent Co2+ sites. In the first Co2+ site, Co2+ is bonded in a distorted hexagonal planar geometry to six Si+2.40- atoms. There are four shorter (2.33 Å) and two longer (2.64 Å) Co–Si bond lengths. In the second Co2+ site, Co2+ is bonded in a 5-coordinate geometry to five Si+2.40- atoms. There are a spread of Co–Si bond distances ranging from 2.29–2.37 Å. There are three inequivalent Si+2.40- sites. In the first Si+2.40- site, Si+2.40- is bonded in a 8-coordinate geometry to four equivalent Ce3+ and four equivalent Co2+ atoms. In the second Si+2.40- site, Si+2.40- is bonded in a 2-coordinate geometry to four equivalent Ce3+, three Co2+, and two equivalent Si+2.40- atoms. Both Si–Si bond lengths are 2.49 Å. In the third Si+2.40- site, Si+2.40- is bonded in a 9-coordinate geometry to four equivalent Ce3+, three Co2+, and two equivalent Si+2.40- atoms.
DOI: 10.17188/1688138
title: Materials Data on Cr2PO5 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: 10.17188/1688139
title: Materials Data on LiMnP2HO7 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: 10.17188/1688141
title: Materials Data on Hf5GaSn3 by Materials Project

description: Hf5GaSn3 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. there are two inequivalent Hf sites. In the first Hf site, Hf is bonded to two equivalent Ga and five equivalent Sn atoms to form a mixture of distorted edge, corner, and face-sharing HfGa2Sn5 pentagonal bipyramids. Both Hf–Ga bond lengths are 2.74 Å. There are three shorter (2.98 Å) and two longer (3.10 Å) Hf–Sn bond lengths. In the second Hf site, Hf is bonded in a 6-coordinate geometry to two equivalent Hf and six equivalent Sn atoms. Both Hf–Hf bond lengths are 2.91 Å. All Hf–Sn bond lengths are 3.05 Å. Ga is bonded to six equivalent Hf atoms to form distorted face-sharing GaHf6 octahedra. Sn is bonded in a 9-coordinate geometry to nine Hf atoms.
DOI: 10.17188/1688142
title: Materials Data on Li(CoO2)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: 10.17188/1688143
title: Materials Data on Ba2MgIn by Materials Project

description: Ba2MgIn is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ba is bonded in a body-centered cubic geometry to four equivalent Mg and four equivalent In atoms. All Ba–Mg bond lengths are 3.73 Å. All Ba–In bond lengths are 3.73 Å. Mg is bonded in a body-centered cubic geometry to eight equivalent Ba atoms. In is bonded in a body-centered cubic geometry to eight equivalent Ba atoms.
DOI: 10.17188/1688144
title: Materials Data on Li5V3P8O29 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: 10.17188/1688145
title: Materials Data on Zn3TeP2Pb3O14 by Materials Project

description: Pb3TeZn3P2O14 crystallizes in the trigonal P321 space group. The structure is three-dimensional. Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with two equivalent TeO6 octahedra and corners with two equivalent PO4 tetrahedra. The corner-sharing octahedral tilt angles are 60°. There is two shorter (1.95 Å) and two longer (2.01 Å) Zn–O bond length. Pb2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Pb–O bond distances ranging from 2.39–3.01 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent ZnO4 tetrahedra. There is one shorter (1.54 Å) and three longer (1.57 Å) P–O bond length. Te6+ is bonded to six equivalent O2- atoms to form TeO6 octahedra that share corners with six equivalent ZnO4 tetrahedra. All Te–O bond lengths are 1.95 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Zn2+, one Pb2+, and one Te6+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to three equivalent Pb2+ and one P5+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Zn2+, two equivalent Pb2+, and one P5+ atom.
DOI: 10.17188/1688146
title: Materials Data on Li4Mn2Nb3Cr3O16 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: 10.17188/1688147
title: Materials Data on Mn4GeN4 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: 10.17188/1688148
title: Materials Data on K3Sn2P5S18 by Materials Project

description: K3Sn2P5S18 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of K–S bond distances ranging from 3.34–3.73 Å. In the second K1+ site, K1+ is bonded in a 10-coordinate geometry to ten S2- atoms. There are a spread of K–S bond distances ranging from 3.29–3.88 Å. Sn4+ is bonded to six S2- atoms to form SnS6 octahedra that share edges with three PS4 tetrahedra. There are a spread of Sn–S bond distances ranging from 2.56–2.63 Å. There are three inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four S2- atoms to form PS4 tetrahedra that share edges with two equivalent SnS6 octahedra. All P–S bond lengths are 2.07 Å. In the second P5+ site, P5+ is bonded to four S2- atoms to form PS4 tetrahedra that share a cornercorner with one PS4 tetrahedra and an edgeedge with one SnS6 octahedra. There are a spread of P–S bond distances ranging from 1.97–2.16 Å. In the third P5+ site, P5+ is bonded to four S2- atoms to form PS4 tetrahedra that share a cornercorner with one PS4 tetrahedra and an edgeedge with one SnS6 octahedra. There are a spread of P–S bond distances ranging from 1.96–2.16 Å. There are nine inequivalent S2- sites. In the first S2- site, S2- is bonded in an L-shaped geometry to one K1+, one Sn4+, and one P5+ atom. In the second S2- site, S2- is bonded in a distorted single-bond geometry to three K1+ and one P5+ atom. In the third S2- site, S2- is bonded in a distorted water-like geometry to one K1+ and two P5+ atoms. In the fourth S2- site, S2- is bonded in a 2-coordinate geometry to one K1+, one Sn4+, and one P5+ atom. In the fifth S2- site, S2- is bonded in a 3-coordinate geometry to one K1+, one Sn4+, and one P5+ atom. In the sixth S2- site, S2- is bonded in a 2-coordinate geometry to one K1+, one Sn4+, and one P5+ atom. In the seventh S2- site, S2- is bonded in a 1-coordinate geometry to three equivalent K1+ and one P5+ atom. In the eighth S2- site, S2- is bonded in a 2-coordinate geometry to one K1+, one Sn4+, and one P5+ atom. In the ninth S2- site, S2- is bonded in a distorted L-shaped geometry to one K1+, one Sn4+, and one P5+ atom.
DOI: 10.17188/1688150
title: Materials Data on LiMn2OF3 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