cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1684455
title: Materials Data on CeSbPd by Materials Project

description: CePdSb crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Ce is bonded in a 12-coordinate geometry to two equivalent Ce, six equivalent Pd, and six equivalent Sb atoms. There are one shorter (2.77 Å) and one longer (2.97 Å) Ce–Ce bond lengths. All Ce–Pd bond lengths are 3.30 Å. There are three shorter (3.33 Å) and three longer (3.35 Å) Ce–Sb bond lengths. Pd is bonded in a 11-coordinate geometry to six equivalent Ce, three equivalent Pd, and two equivalent Sb atoms. All Pd–Pd bond lengths are 2.99 Å. There are one shorter (2.86 Å) and one longer (2.89 Å) Pd–Sb bond lengths. Sb is bonded in a 11-coordinate geometry to six equivalent Ce, two equivalent Pd, and three equivalent Sb atoms. All Sb–Sb bond lengths are 2.99 Å.
DOI: 10.17188/1684456
title: Materials Data on Ca7HfN6 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: 10.17188/1684457
title: Materials Data on CsNaEuNb5O15 by Materials Project

description: CsNaEuNb5O15 crystallizes in the orthorhombic Pmc2_1 space group. The structure is three-dimensional. Cs1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Cs–O bond distances ranging from 3.41–3.47 Å. Na1+ is bonded in a 8-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.41–2.62 Å. Eu3+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Eu–O bond distances ranging from 2.45–2.80 Å. There are three inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to six O2- atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 19–35°. There are a spread of Nb–O bond distances ranging from 1.91–2.16 Å. In the second Nb5+ site, Nb5+ is bonded to six O2- atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 19–34°. There are a spread of Nb–O bond distances ranging from 1.91–2.14 Å. In the third Nb5+ site, Nb5+ is bonded to six O2- atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 3–32°. There are a spread of Nb–O bond distances ranging from 1.83–2.15 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Cs1+ and two Nb5+ atoms. In the second O2- site, O2- is bonded to two equivalent Eu3+ and two Nb5+ atoms to form a mixture of distorted edge and corner-sharing OEu2Nb2 tetrahedra. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cs1+, one Eu3+, and two equivalent Nb5+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Na1+ and two equivalent Nb5+ atoms. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cs1+, one Eu3+, and two equivalent Nb5+ atoms. In the sixth O2- site, O2- is bonded in a linear geometry to two equivalent Nb5+ atoms. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Cs1+ and two Nb5+ atoms. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, one Eu3+, and two Nb5+ atoms. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to one Eu3+ and two Nb5+ atoms. In the tenth O2- site, O2- is bonded to two equivalent Na1+ and two equivalent Nb5+ atoms to form distorted corner-sharing ONa2Nb2 tetrahedra.
DOI: 10.17188/1684458
title: Materials Data on LiMn2P2(H2O5)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: 10.17188/1684459
title: Materials Data on KDyTiO4 by Materials Project

description: KDyTiO4 crystallizes in the orthorhombic Pbcm space group. The structure is three-dimensional. K1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of K–O bond distances ranging from 2.68–2.93 Å. Dy3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Dy–O bond distances ranging from 2.17–2.76 Å. Ti4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ti–O bond distances ranging from 1.76–2.42 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to five equivalent K1+ and one Ti4+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Dy3+ and two equivalent Ti4+ atoms. In the third O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent K1+, two equivalent Dy3+, and two equivalent Ti4+ atoms. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to four equivalent Dy3+ and one Ti4+ atom.
DOI: 10.17188/1684461
title: Materials Data on Dy(Co5Mo)2 by Materials Project

description: Dy(MoCo5)2 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. Dy is bonded in a 12-coordinate geometry to two equivalent Mo and eighteen Co atoms. Both Dy–Mo bond lengths are 3.03 Å. There are a spread of Dy–Co bond distances ranging from 2.94–3.21 Å. Mo is bonded in a 10-coordinate geometry to one Dy, one Mo, and twelve Co atoms. The Mo–Mo bond length is 2.39 Å. There are a spread of Mo–Co bond distances ranging from 2.58–2.89 Å. There are four inequivalent Co sites. In the first Co site, Co is bonded to two equivalent Dy, two equivalent Mo, and eight Co atoms to form a mixture of distorted corner, edge, and face-sharing CoDy2Co8Mo2 cuboctahedra. There are a spread of Co–Co bond distances ranging from 2.44–2.66 Å. In the second Co site, Co is bonded in a 12-coordinate geometry to two equivalent Dy, two equivalent Mo, and eight Co atoms. There are four shorter (2.43 Å) and two longer (2.64 Å) Co–Co bond lengths. In the third Co site, Co is bonded to two equivalent Dy, two equivalent Mo, and eight Co atoms to form a mixture of distorted corner, edge, and face-sharing CoDy2Co8Mo2 cuboctahedra. There are two shorter (2.34 Å) and two longer (2.59 Å) Co–Co bond lengths. In the fourth Co site, Co is bonded in a 2-coordinate geometry to one Dy, four equivalent Mo, and nine Co atoms. The Co–Co bond length is 2.38 Å.
DOI: 10.17188/1684462
title: Materials Data on Er4C7 by Materials Project

description: Er4C7 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Er3+ sites. In the first Er3+ site, Er3+ is bonded in a 9-coordinate geometry to nine C+1.71- atoms. There are a spread of Er–C bond distances ranging from 2.42–2.83 Å. In the second Er3+ site, Er3+ is bonded to seven C+1.71- atoms to form distorted ErC7 octahedra that share corners with two equivalent ErC7 octahedra, a cornercorner with one CEr4C trigonal bipyramid, and edges with five equivalent ErC7 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Er–C bond distances ranging from 2.47–2.98 Å. There are four inequivalent C+1.71- sites. In the first C+1.71- site, C+1.71- is bonded in a 5-coordinate geometry to five Er3+ and one C+1.71- atom. The C–C bond length is 1.33 Å. In the second C+1.71- site, C+1.71- is bonded to four Er3+ and one C+1.71- atom to form distorted CEr4C trigonal bipyramids that share a cornercorner with one ErC7 octahedra, a cornercorner with one CEr6 octahedra, corners with six equivalent CEr4C trigonal bipyramids, and edges with two equivalent CEr6 octahedra. The corner-sharing octahedra tilt angles range from 32–61°. The C–C bond length is 1.32 Å. In the third C+1.71- site, C+1.71- is bonded in a 6-coordinate geometry to four Er3+ and two C+1.71- atoms. In the fourth C+1.71- site, C+1.71- is bonded to six Er3+ atoms to form CEr6 octahedra that share corners with two equivalent CEr4C trigonal bipyramids, edges with two equivalent CEr6 octahedra, and edges with four equivalent CEr4C trigonal bipyramids.
DOI: 10.17188/1684463
title: Materials Data on MgV2(CuO6)2 by Materials Project

description: MgV2(CuO5)2O2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional and consists of four water molecules and one MgV2(CuO5)2 framework. In the MgV2(CuO5)2 framework, Mg is bonded to six O atoms to form distorted MgO6 octahedra that share corners with four equivalent VO5 trigonal bipyramids. There are two shorter (2.09 Å) and four longer (2.19 Å) Mg–O bond lengths. V is bonded to five O atoms to form distorted VO5 trigonal bipyramids that share corners with two equivalent MgO6 octahedra and corners with two equivalent VO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 60°. There are a spread of V–O bond distances ranging from 1.72–1.97 Å. Cu is bonded in a square co-planar geometry to four O atoms. There is two shorter (1.84 Å) and two longer (1.87 Å) Cu–O bond length. There are five inequivalent O sites. In the first O site, O is bonded in a linear geometry to two equivalent V atoms. In the second O site, O is bonded in a trigonal non-coplanar geometry to one Mg and two equivalent Cu atoms. In the third O site, O is bonded in a bent 120 degrees geometry to one Mg and one V atom. In the fourth O site, O is bonded in a trigonal planar geometry to one V and two equivalent Cu atoms. In the fifth O site, O is bonded in a linear geometry to two equivalent V atoms.
DOI: 10.17188/1684465
title: Materials Data on Hf2Bi by Materials Project

description: Hf2Bi crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Hf sites. In the first Hf site, Hf is bonded in a 3-coordinate geometry to four equivalent Bi atoms. There are a spread of Hf–Bi bond distances ranging from 3.04–3.49 Å. In the second Hf site, Hf is bonded in a 4-coordinate geometry to four equivalent Bi atoms. There are two shorter (3.14 Å) and two longer (3.16 Å) Hf–Bi bond lengths. Bi is bonded in a 8-coordinate geometry to eight Hf atoms.
DOI: 10.17188/1684466
title: Materials Data on Li4Mn3Fe(PO4)4 by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1684467
title: Materials Data on LiB(H3N)4 by Materials Project

description: Li(NH2)4BH4 crystallizes in the orthorhombic Pca2_1 space group. The structure is zero-dimensional and consists of four BH4 clusters and four Li(NH2)4 clusters. In each BH4 cluster, B3+ is bonded in a tetrahedral geometry to four H+0.67+ atoms. There is two shorter (1.23 Å) and two longer (1.24 Å) B–H bond length. There are four inequivalent H+0.67+ sites. In the first H+0.67+ site, H+0.67+ is bonded in a single-bond geometry to one B3+ atom. In the second H+0.67+ site, H+0.67+ is bonded in a single-bond geometry to one B3+ atom. In the third H+0.67+ site, H+0.67+ is bonded in a single-bond geometry to one B3+ atom. In the fourth H+0.67+ site, H+0.67+ is bonded in a single-bond geometry to one B3+ atom. In each Li(NH2)4 cluster, Li1+ is bonded in a distorted tetrahedral geometry to four N3- atoms. There are a spread of Li–N bond distances ranging from 2.06–2.14 Å. There are four inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted water-like geometry to one Li1+ and two H+0.67+ atoms. There is one shorter (1.02 Å) and one longer (1.03 Å) N–H bond length. In the second N3- site, N3- is bonded in a distorted water-like geometry to one Li1+ and two H+0.67+ atoms. Both N–H bond lengths are 1.03 Å. In the third N3- site, N3- is bonded in a distorted water-like geometry to one Li1+ and two H+0.67+ atoms. Both N–H bond lengths are 1.03 Å. In the fourth N3- site, N3- is bonded in a distorted water-like geometry to one Li1+ and two H+0.67+ atoms. Both N–H bond lengths are 1.03 Å. There are eight inequivalent H+0.67+ sites. In the first H+0.67+ site, H+0.67+ is bonded in a single-bond geometry to one N3- atom. In the second H+0.67+ site, H+0.67+ is bonded in a single-bond geometry to one N3- atom. In the third H+0.67+ site, H+0.67+ is bonded in a single-bond geometry to one N3- atom. In the fourth H+0.67+ site, H+0.67+ is bonded in a single-bond geometry to one N3- atom. In the fifth H+0.67+ site, H+0.67+ is bonded in a single-bond geometry to one N3- atom. In the sixth H+0.67+ site, H+0.67+ is bonded in a single-bond geometry to one N3- atom. In the seventh H+0.67+ site, H+0.67+ is bonded in a single-bond geometry to one N3- atom. In the eighth H+0.67+ site, H+0.67+ is bonded in a single-bond geometry to one N3- atom.
DOI: 10.17188/1684468
title: Materials Data on Li3Fe2(AsO4)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: 10.17188/1684470
title: Materials Data on CdGa(AgSe2)2 by Materials Project

description: CdGa(AgSe2)2 is Stannite-like structured and crystallizes in the orthorhombic Pmn2_1 space group. The structure is three-dimensional. Ag+1.50+ is bonded to four Se2- atoms to form AgSe4 tetrahedra that share corners with four equivalent AgSe4 tetrahedra, corners with four equivalent CdSe4 tetrahedra, and corners with four equivalent GaSe4 tetrahedra. There are a spread of Ag–Se bond distances ranging from 2.61–2.69 Å. Cd2+ is bonded to four Se2- atoms to form CdSe4 tetrahedra that share corners with four equivalent GaSe4 tetrahedra and corners with eight equivalent AgSe4 tetrahedra. There are three shorter (2.68 Å) and one longer (2.71 Å) Cd–Se bond lengths. Ga3+ is bonded to four Se2- atoms to form GaSe4 tetrahedra that share corners with four equivalent CdSe4 tetrahedra and corners with eight equivalent AgSe4 tetrahedra. There are a spread of Ga–Se bond distances ranging from 2.44–2.49 Å. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to two equivalent Ag+1.50+, one Cd2+, and one Ga3+ atom to form corner-sharing SeCdGaAg2 tetrahedra. In the second Se2- site, Se2- is bonded to two equivalent Ag+1.50+, one Cd2+, and one Ga3+ atom to form corner-sharing SeCdGaAg2 tetrahedra. In the third Se2- site, Se2- is bonded to two equivalent Ag+1.50+, one Cd2+, and one Ga3+ atom to form corner-sharing SeCdGaAg2 tetrahedra.
DOI: 10.17188/1684471
title: Materials Data on Cs2HfBr6 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: 10.17188/1684472
title: Materials Data on Ta2Ge2O7 by Materials Project

description: Ta2Ge2O7 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. there are two inequivalent Ta3+ sites. In the first Ta3+ site, Ta3+ is bonded to six O2- atoms to form corner-sharing TaO6 octahedra. The corner-sharing octahedra tilt angles range from 13–25°. There are a spread of Ta–O bond distances ranging from 1.92–2.13 Å. In the second Ta3+ site, Ta3+ is bonded to six O2- atoms to form distorted corner-sharing TaO6 octahedra. The corner-sharing octahedra tilt angles range from 2–29°. There are a spread of Ta–O bond distances ranging from 1.86–2.23 Å. There are two inequivalent Ge4+ sites. In the first Ge4+ site, Ge4+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Ge–O bond distances ranging from 2.01–2.47 Å. In the second Ge4+ site, Ge4+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Ge–O bond distances ranging from 2.06–2.20 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted see-saw-like geometry to two Ta3+ and two equivalent Ge4+ atoms. In the second O2- site, O2- is bonded in a linear geometry to two equivalent Ta3+ atoms. In the third O2- site, O2- is bonded in a distorted water-like geometry to one Ta3+ and one Ge4+ atom. In the fourth O2- site, O2- is bonded in a linear geometry to two Ta3+ atoms. In the fifth O2- site, O2- is bonded to one Ta3+ and three equivalent Ge4+ atoms to form distorted corner-sharing OTaGe3 tetrahedra. In the sixth O2- site, O2- is bonded in a distorted T-shaped geometry to two equivalent Ta3+ and one Ge4+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ta3+ and one Ge4+ atom.
DOI: 10.17188/1684473
title: Materials Data on AgHPbC2SN2O by Materials Project

description: AgPbC2N2HSO crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ag1+ is bonded to one C3+ and three equivalent S2- atoms to form distorted corner-sharing AgCS3 tetrahedra. The Ag–C bond length is 2.11 Å. There are two shorter (2.62 Å) and one longer (2.86 Å) Ag–S bond lengths. Pb2+ is bonded in a 6-coordinate geometry to three N3- and three equivalent O2- atoms. There are one shorter (2.65 Å) and two longer (3.01 Å) Pb–N bond lengths. There are one shorter (2.44 Å) and two longer (2.45 Å) Pb–O bond lengths. There are two inequivalent C3+ sites. In the first C3+ site, C3+ is bonded in a distorted linear geometry to one Ag1+ and one N3- atom. The C–N bond length is 1.18 Å. In the second C3+ site, C3+ is bonded in a distorted linear geometry to one N3- and one S2- atom. The C–N bond length is 1.18 Å. The C–S bond length is 1.65 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a single-bond geometry to two equivalent Pb2+ and one C3+ atom. In the second N3- site, N3- is bonded in a single-bond geometry to one Pb2+ and one C3+ atom. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. S2- is bonded to three equivalent Ag1+ and one C3+ atom to form corner-sharing SAg3C tetrahedra. O2- is bonded in a single-bond geometry to three equivalent Pb2+ and one H1+ atom.
DOI: 10.17188/1684474
title: Materials Data on LiIrN2 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: 10.17188/1684475
title: Materials Data on Cs2CuBiF6 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: 10.17188/1684476
title: Materials Data on NaTiCu3Se4 by Materials Project

description: NaTiCu3Se4 crystallizes in the cubic P-43m space group. The structure is three-dimensional. Na1+ is bonded to four equivalent Se2- atoms to form NaSe4 tetrahedra that share corners with four equivalent TiSe4 tetrahedra and corners with twelve equivalent CuSe4 tetrahedra. All Na–Se bond lengths are 2.72 Å. Ti4+ is bonded to four equivalent Se2- atoms to form TiSe4 tetrahedra that share corners with four equivalent NaSe4 tetrahedra and edges with six equivalent CuSe4 tetrahedra. All Ti–Se bond lengths are 2.39 Å. Cu1+ is bonded to four equivalent Se2- atoms to form CuSe4 tetrahedra that share corners with four equivalent NaSe4 tetrahedra, corners with eight equivalent CuSe4 tetrahedra, and edges with two equivalent TiSe4 tetrahedra. All Cu–Se bond lengths are 2.50 Å. Se2- is bonded to one Na1+, one Ti4+, and three equivalent Cu1+ atoms to form a mixture of distorted edge and corner-sharing SeNaTiCu3 trigonal bipyramids.
DOI: 10.17188/1684477
title: Materials Data on Tl2O3 by Materials Project

description: Tl2O3 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Tl3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Tl–O bond distances ranging from 2.20–2.74 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to six equivalent Tl3+ atoms to form edge-sharing OTl6 octahedra. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to four equivalent Tl3+ atoms.
DOI: 10.17188/1684478
title: Materials Data on KNbWO6 by Materials Project

description: KNbWO6 crystallizes in the orthorhombic Ima2 space group. The structure is three-dimensional. K1+ is bonded in a 3-coordinate geometry to six O2- atoms. There are a spread of K–O bond distances ranging from 2.94–3.40 Å. Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with two equivalent NbO6 octahedra and corners with four equivalent WO6 octahedra. The corner-sharing octahedra tilt angles range from 34–43°. There are a spread of Nb–O bond distances ranging from 1.95–2.09 Å. W6+ is bonded to six O2- atoms to form WO6 octahedra that share corners with two equivalent WO6 octahedra and corners with four equivalent NbO6 octahedra. The corner-sharing octahedra tilt angles range from 34–43°. There are a spread of W–O bond distances ranging from 1.89–2.02 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent K1+ and two equivalent Nb5+ atoms. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent W6+ atoms. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one K1+, one Nb5+, and one W6+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one K1+, one Nb5+, and one W6+ atom.
DOI: 10.17188/1684479
title: Materials Data on ZrF4 by Materials Project

description: ZrF4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Zr4+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Zr–F bond distances ranging from 2.06–2.24 Å. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a bent 120 degrees geometry to two equivalent Zr4+ atoms. In the second F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent Zr4+ atoms. In the third F1- site, F1- is bonded in a distorted linear geometry to two equivalent Zr4+ atoms. In the fourth F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent Zr4+ atoms.
DOI: 10.17188/1684480
title: Materials Data on LiCr(SiO3)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