cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1654511
title: Materials Data on K2NaTbCl6 by Materials Project

description: K2NaTbCl6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. K1+ is bonded to twelve equivalent Cl1- atoms to form KCl12 cuboctahedra that share corners with twelve equivalent KCl12 cuboctahedra, faces with six equivalent KCl12 cuboctahedra, faces with four equivalent NaCl6 octahedra, and faces with four equivalent TbCl6 octahedra. All K–Cl bond lengths are 3.80 Å. Na1+ is bonded to six equivalent Cl1- atoms to form NaCl6 octahedra that share corners with six equivalent TbCl6 octahedra and faces with eight equivalent KCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Na–Cl bond lengths are 2.74 Å. Tb3+ is bonded to six equivalent Cl1- atoms to form TbCl6 octahedra that share corners with six equivalent NaCl6 octahedra and faces with eight equivalent KCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Tb–Cl bond lengths are 2.64 Å. Cl1- is bonded in a distorted linear geometry to four equivalent K1+, one Na1+, and one Tb3+ atom.
DOI: 10.17188/1654513
title: Materials Data on CoP4O11 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: 10.17188/1654514
title: Materials Data on Mg4Mn9O13 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: 10.17188/1654515
title: Materials Data on NaScIn2 by Materials Project

description: NaScIn2 crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two NaScIn2 ribbons oriented in the (1, 0, 0) direction. Na is bonded in a linear geometry to two equivalent In atoms. Both Na–In bond lengths are 3.11 Å. Sc is bonded in a linear geometry to two equivalent In atoms. Both Sc–In bond lengths are 2.92 Å. In is bonded in a linear geometry to one Na and one Sc atom.
DOI: 10.17188/1654516
title: Materials Data on MgHg2 by Materials Project

description: MgHg2 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Mg is bonded in a 10-coordinate geometry to ten Hg atoms. There are a spread of Mg–Hg bond distances ranging from 3.11–3.18 Å. There are two inequivalent Hg sites. In the first Hg site, Hg is bonded in a 4-coordinate geometry to four equivalent Mg atoms. In the second Hg site, Hg is bonded in a 10-coordinate geometry to six equivalent Mg atoms.
DOI: 10.17188/1654517
title: Materials Data on Co(H3Cl)2 by Materials Project

description: Co(H2Cl)2H2 is Modderite-like structured and crystallizes in the monoclinic C2/m space group. The structure is zero-dimensional and consists of two hydrogen molecules and two Co(H2Cl)2 clusters. In each Co(H2Cl)2 cluster, Co2+ is bonded in a hexagonal planar geometry to four equivalent H and two equivalent Cl1- atoms. All Co–H bond lengths are 1.64 Å. Both Co–Cl bond lengths are 2.14 Å. H is bonded in a 1-coordinate geometry to one Co2+ and one H atom. The H–H bond length is 0.82 Å. Cl1- is bonded in a single-bond geometry to one Co2+ atom.
DOI: 10.17188/1654519
title: Materials Data on DyErRu2 by Materials Project

description: ErDyRu2 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Er is bonded in a body-centered cubic geometry to eight equivalent Ru atoms. All Er–Ru bond lengths are 2.93 Å. Dy is bonded in a body-centered cubic geometry to eight equivalent Ru atoms. All Dy–Ru bond lengths are 2.93 Å. Ru is bonded in a body-centered cubic geometry to four equivalent Er and four equivalent Dy atoms.
DOI: 10.17188/1654520
title: Materials Data on ZnPt3O4 by Materials Project

description: Pt3ZnO4 crystallizes in the cubic Pm-3n space group. The structure is three-dimensional. Pt2+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Pt–O bond lengths are 2.05 Å. Zn2+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. All Zn–O bond lengths are 2.52 Å. O2- is bonded to three equivalent Pt2+ and two equivalent Zn2+ atoms to form a mixture of edge and corner-sharing OZn2Pt3 trigonal bipyramids.
DOI: 10.17188/1654521
title: Materials Data on Co(PO3)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: 10.17188/1654522
title: Materials Data on LiPr(MoO4)2 by Materials Project

description: LiPr(MoO4)2 crystallizes in the monoclinic P2/c space group. The structure is three-dimensional. Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.04–2.73 Å. Pr3+ is bonded in a 6-coordinate geometry to eight O2- atoms. There are a spread of Pr–O bond distances ranging from 2.31–2.93 Å. Mo6+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mo–O bond distances ranging from 1.79–2.41 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Pr3+ and two equivalent Mo6+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Pr3+, and one Mo6+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Pr3+, and two equivalent Mo6+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Pr3+, and one Mo6+ atom.
DOI: 10.17188/1654523
title: Materials Data on NaCu3NiSe4 by Materials Project

description: NaNiCu3Se4 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 NiSe4 tetrahedra and corners with twelve equivalent CuSe4 tetrahedra. All Na–Se bond lengths are 2.75 Å. Ni2+ is bonded to four equivalent Se2- atoms to form NiSe4 tetrahedra that share corners with four equivalent NaSe4 tetrahedra and edges with six equivalent CuSe4 tetrahedra. All Ni–Se bond lengths are 2.31 Å. Cu+1.67+ 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 NiSe4 tetrahedra. All Cu–Se bond lengths are 2.46 Å. Se2- is bonded to one Na1+, one Ni2+, and three equivalent Cu+1.67+ atoms to form a mixture of distorted edge and corner-sharing SeNaCu3Ni trigonal bipyramids.
DOI: 10.17188/1654524
title: Materials Data on VIr by Materials Project

description: IrV crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. there are three inequivalent V sites. In the first V site, V is bonded in a 12-coordinate geometry to one V and eight equivalent Ir atoms. The V–V bond length is 2.54 Å. There are four shorter (2.62 Å) and four longer (2.71 Å) V–Ir bond lengths. In the second V site, V is bonded in a body-centered cubic geometry to eight equivalent Ir atoms. All V–Ir bond lengths are 2.59 Å. In the third V site, V is bonded to four V and eight equivalent Ir atoms to form a mixture of distorted corner and face-sharing VV4Ir8 cuboctahedra. Both V–V bond lengths are 2.78 Å. All V–Ir bond lengths are 2.77 Å. Ir is bonded in a 8-coordinate geometry to eight V atoms.
DOI: 10.17188/1654525
title: Materials Data on Sr(H8O5)2 by Materials Project

description: Sr(H8O5)2 crystallizes in the monoclinic C2 space group. The structure is two-dimensional and consists of one Sr(H8O5)2 sheet oriented in the (0, 0, 1) direction. Sr is bonded in a distorted body-centered cubic geometry to eight O atoms. There are a spread of Sr–O bond distances ranging from 2.59–2.65 Å. There are eight inequivalent H sites. In the first H site, H is bonded in a linear geometry to two O atoms. There is one shorter (1.02 Å) and one longer (1.62 Å) H–O bond length. In the second H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the third H site, H is bonded in a linear geometry to two O atoms. There is one shorter (1.02 Å) and one longer (1.60 Å) H–O bond length. In the fourth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the fifth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the sixth H site, H is bonded in a linear geometry to two O atoms. There is one shorter (1.02 Å) and one longer (1.63 Å) H–O bond length. In the seventh H site, H is bonded in a distorted single-bond geometry to two O atoms. There is one shorter (1.01 Å) and one longer (1.68 Å) H–O bond length. In the eighth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. There are five inequivalent O sites. In the first O site, O is bonded in a 5-coordinate geometry to four H and one O atom. The O–O bond length is 1.49 Å. In the second O site, O is bonded in a water-like geometry to one Sr and two H atoms. In the third O site, O is bonded in a water-like geometry to one Sr and two H atoms. In the fourth O site, O is bonded in a water-like geometry to one Sr and two H atoms. In the fifth O site, O is bonded in a distorted water-like geometry to one Sr and two H atoms.
DOI: 10.17188/1654527
title: Materials Data on Mn2CrFe by Materials Project

description: CrMn2Fe crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two CrMn2Fe ribbons oriented in the (0, 1, 0) direction. Cr is bonded in a linear geometry to two equivalent Mn atoms. Both Cr–Mn bond lengths are 2.80 Å. Mn is bonded in a linear geometry to one Cr and one Fe atom. The Mn–Fe bond length is 2.35 Å. Fe is bonded in a linear geometry to two equivalent Mn atoms.
DOI: 10.17188/1654528
title: Materials Data on Ca2ZnPb by Materials Project

description: Ca2ZnPb crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two Ca2ZnPb ribbons oriented in the (1, 0, 0) direction. Ca is bonded in a linear geometry to one Zn and one Pb atom. The Ca–Zn bond length is 3.22 Å. The Ca–Pb bond length is 3.02 Å. Zn is bonded in a linear geometry to two equivalent Ca atoms. Pb is bonded in a linear geometry to two equivalent Ca atoms.
DOI: 10.17188/1654529
title: Materials Data on Ca2Ti2O5 by Materials Project

description: Ca2Ti2O5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ca–O bond distances ranging from 2.34–2.74 Å. In the second Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ca–O bond distances ranging from 2.42–2.67 Å. There are four inequivalent Ti3+ sites. In the first Ti3+ site, Ti3+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.94 Å) and two longer (1.95 Å) Ti–O bond length. In the second Ti3+ site, Ti3+ is bonded to six O2- atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles are 26°. There is two shorter (1.95 Å) and four longer (2.02 Å) Ti–O bond length. In the third Ti3+ site, Ti3+ is bonded to six O2- atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles are 26°. There are a spread of Ti–O bond distances ranging from 1.95–2.02 Å. In the fourth Ti3+ site, Ti3+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.94 Å) and two longer (1.95 Å) Ti–O bond length. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+ and two Ti3+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+ and two Ti3+ atoms. In the third O2- site, O2- is bonded in a 5-coordinate geometry to three Ca2+ and two Ti3+ atoms. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to three Ca2+ and two Ti3+ atoms. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to three Ca2+ and two Ti3+ atoms.
DOI: 10.17188/1654530
title: Materials Data on B by Materials Project

description: B crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are four inequivalent B sites. In the first B site, B is bonded in a linear geometry to two equivalent B atoms. Both B–B bond lengths are 1.61 Å. In the second B site, B is bonded in a 6-coordinate geometry to six B atoms. There are a spread of B–B bond distances ranging from 1.70–1.81 Å. In the third B site, B is bonded to four B atoms to form corner-sharing BB4 trigonal pyramids. In the fourth B site, B is bonded in a 6-coordinate geometry to six B atoms. There is one shorter (1.73 Å) and two longer (1.87 Å) B–B bond length.
DOI: 10.17188/1654531
title: Materials Data on LiMn3(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
DOI: 10.17188/1654532
title: Materials Data on Sm4In21Pd10 by Materials Project

description: Sm4Pd10In21 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Sm sites. In the first Sm site, Sm is bonded in a 11-coordinate geometry to four Pd and ten In atoms. There are two shorter (3.36 Å) and two longer (3.43 Å) Sm–Pd bond lengths. There are a spread of Sm–In bond distances ranging from 3.23–3.61 Å. In the second Sm site, Sm is bonded in a 2-coordinate geometry to four Pd and eleven In atoms. There are two shorter (3.34 Å) and two longer (3.42 Å) Sm–Pd bond lengths. There are a spread of Sm–In bond distances ranging from 3.18–3.91 Å. There are five inequivalent Pd sites. In the first Pd site, Pd is bonded in a 9-coordinate geometry to two equivalent Sm and seven In atoms. There are a spread of Pd–In bond distances ranging from 2.70–2.85 Å. In the second Pd site, Pd is bonded in a 9-coordinate geometry to nine In atoms. There are a spread of Pd–In bond distances ranging from 2.83–2.92 Å. In the third Pd site, Pd is bonded in a 9-coordinate geometry to two equivalent Sm and seven In atoms. There are a spread of Pd–In bond distances ranging from 2.77–2.87 Å. In the fourth Pd site, Pd is bonded in a 10-coordinate geometry to two equivalent Sm and eight In atoms. There are a spread of Pd–In bond distances ranging from 2.79–3.33 Å. In the fifth Pd site, Pd is bonded in a 9-coordinate geometry to two equivalent Sm and seven In atoms. There are a spread of Pd–In bond distances ranging from 2.77–2.88 Å. There are eleven inequivalent In sites. In the first In site, In is bonded in a 12-coordinate geometry to four equivalent Pd atoms. In the second In site, In is bonded in a 1-coordinate geometry to one Sm and three Pd atoms. In the third In site, In is bonded in a 5-coordinate geometry to two equivalent Sm and three Pd atoms. In the fourth In site, In is bonded in a 5-coordinate geometry to two Sm, five Pd, and one In atom. The In–In bond length is 3.26 Å. In the fifth In site, In is bonded in a 4-coordinate geometry to three Sm and four Pd atoms. In the sixth In site, In is bonded in a distorted trigonal non-coplanar geometry to one Sm and four Pd atoms. In the seventh In site, In is bonded in a 3-coordinate geometry to three Sm and three Pd atoms. In the eighth In site, In is bonded in a 5-coordinate geometry to two equivalent Sm and three Pd atoms. In the ninth In site, In is bonded in a 4-coordinate geometry to one Sm, four Pd, and two equivalent In atoms. Both In–In bond lengths are 3.20 Å. In the tenth In site, In is bonded in a 4-coordinate geometry to three equivalent Sm, four Pd, and five In atoms. Both In–In bond lengths are 3.23 Å. In the eleventh In site, In is bonded in a 3-coordinate geometry to three equivalent Sm and three equivalent Pd atoms.
DOI: 10.17188/1654533
title: Materials Data on Cs2RbErCl6 by Materials Project

description: Cs2RbErCl6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Cs1+ is bonded to twelve equivalent Cl1- atoms to form CsCl12 cuboctahedra that share corners with twelve equivalent CsCl12 cuboctahedra, faces with six equivalent CsCl12 cuboctahedra, faces with four equivalent RbCl6 octahedra, and faces with four equivalent ErCl6 octahedra. All Cs–Cl bond lengths are 4.08 Å. Rb1+ is bonded to six equivalent Cl1- atoms to form RbCl6 octahedra that share corners with six equivalent ErCl6 octahedra and faces with eight equivalent CsCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Rb–Cl bond lengths are 3.15 Å. Er3+ is bonded to six equivalent Cl1- atoms to form ErCl6 octahedra that share corners with six equivalent RbCl6 octahedra and faces with eight equivalent CsCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Er–Cl bond lengths are 2.62 Å. Cl1- is bonded in a distorted linear geometry to four equivalent Cs1+, one Rb1+, and one Er3+ atom.
DOI: 10.17188/1654534
title: Materials Data on Li2MnNi3O8 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: 10.17188/1654535
title: Materials Data on Bi2Se2Cl9 by Materials Project

description: Bi2Se2Cl9 crystallizes in the tetragonal P4/n space group. The structure is two-dimensional and consists of one Bi2Se2Cl9 sheet oriented in the (0, 0, 1) direction. Bi+2.50+ is bonded to five Cl1- atoms to form distorted corner-sharing BiCl5 square pyramids. There are a spread of Bi–Cl bond distances ranging from 2.47–3.09 Å. Se2+ is bonded in a water-like geometry to two Cl1- atoms. There are one shorter (2.22 Å) and one longer (2.24 Å) Se–Cl bond lengths. There are five inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted L-shaped geometry to two equivalent Bi+2.50+ atoms. In the second Cl1- site, Cl1- is bonded in a linear geometry to two equivalent Bi+2.50+ atoms. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Se2+ atom. In the fourth Cl1- site, Cl1- is bonded in a distorted bent 120 degrees geometry to one Bi+2.50+ and one Se2+ atom. In the fifth Cl1- site, Cl1- is bonded in a single-bond geometry to one Bi+2.50+ atom.
DOI: 10.17188/1654536
title: Materials Data on Na3NpO10 by Materials Project

description: Na3NpO10 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Na sites. In the first Na site, Na is bonded to six O atoms to form NaO6 octahedra that share corners with four equivalent NpO6 octahedra. The corner-sharing octahedra tilt angles range from 26–61°. There are a spread of Na–O bond distances ranging from 2.28–2.67 Å. In the second Na site, Na is bonded in a 2-coordinate geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.32–2.91 Å. Np is bonded to six O atoms to form NpO6 octahedra that share corners with four equivalent NaO6 octahedra. The corner-sharing octahedra tilt angles range from 26–61°. There are a spread of Np–O bond distances ranging from 1.88–2.45 Å. There are five inequivalent O sites. In the first O site, O is bonded in a distorted trigonal planar geometry to one Na, one Np, and one O atom. The O–O bond length is 1.41 Å. In the second O site, O is bonded in a distorted bent 150 degrees geometry to two Na and one Np atom. In the third O site, O is bonded in a trigonal non-coplanar geometry to two Na and one Np atom. In the fourth O site, O is bonded in a distorted T-shaped geometry to two equivalent Na and one O atom. The O–O bond length is 1.34 Å. In the fifth O site, O is bonded in a see-saw-like geometry to two Na and two O atoms.
DOI: 10.17188/1654537
title: Materials Data on Li4Mn3Fe(BO3)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: 10.17188/1654538
title: Materials Data on KFeSeS by Materials Project

description: KFeSeS crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded to four equivalent Se2- and four equivalent S2- atoms to form distorted KSe4S4 hexagonal bipyramids that share corners with four equivalent KSe4S4 hexagonal bipyramids, corners with six FeSe2S2 tetrahedra, edges with six KSe4S4 hexagonal bipyramids, edges with five FeSe2S2 tetrahedra, and faces with two equivalent KSe4S4 hexagonal bipyramids. There are two shorter (3.38 Å) and two longer (3.43 Å) K–Se bond lengths. There are two shorter (3.44 Å) and two longer (3.61 Å) K–S bond lengths. In the second K1+ site, K1+ is bonded to four equivalent Se2- and four equivalent S2- atoms to form distorted KSe4S4 hexagonal bipyramids that share corners with four equivalent KSe4S4 hexagonal bipyramids, corners with six FeSe2S2 tetrahedra, edges with six KSe4S4 hexagonal bipyramids, edges with five FeSe2S2 tetrahedra, and faces with two equivalent KSe4S4 hexagonal bipyramids. There are two shorter (3.49 Å) and two longer (3.53 Å) K–Se bond lengths. There are two shorter (3.46 Å) and two longer (3.51 Å) K–S bond lengths. There are two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to two equivalent Se2- and two equivalent S2- atoms to form FeSe2S2 tetrahedra that share corners with six KSe4S4 hexagonal bipyramids, edges with five KSe4S4 hexagonal bipyramids, and edges with two equivalent FeSe2S2 tetrahedra. Both Fe–Se bond lengths are 2.33 Å. Both Fe–S bond lengths are 2.19 Å. In the second Fe3+ site, Fe3+ is bonded to two equivalent Se2- and two equivalent S2- atoms to form FeSe2S2 tetrahedra that share corners with six KSe4S4 hexagonal bipyramids, edges with five KSe4S4 hexagonal bipyramids, and edges with two equivalent FeSe2S2 tetrahedra. Both Fe–Se bond lengths are 2.34 Å. Both Fe–S bond lengths are 2.18 Å. Se2- is bonded in a 6-coordinate geometry to four K1+ and two Fe3+ atoms. S2- is bonded in a 2-coordinate geometry to four K1+ and two Fe3+ atoms.
DOI: 10.17188/1654540
title: Materials Data on Ti3Fe3O 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