cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1285828
title: Materials Data on TlVTeO5 (SG:33) 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: 10.17188/1285829
title: Materials Data on Cs7U8V2ClO32 (SG:59) 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: 10.17188/1285832
title: Materials Data on UAg2(WO5)2 by Materials Project

description: UAg2(WO5)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. U6+ is bonded to seven O2- atoms to form distorted UO7 pentagonal bipyramids that share corners with two WO6 octahedra, edges with two WO6 octahedra, and edges with two equivalent UO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 45°. There are a spread of U–O bond distances ranging from 1.87–2.51 Å. There are two inequivalent W6+ sites. In the first W6+ site, W6+ is bonded to six O2- atoms to form distorted WO6 octahedra that share corners with two equivalent WO6 octahedra, a cornercorner with one UO7 pentagonal bipyramid, an edgeedge with one WO6 octahedra, and an edgeedge with one UO7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 4–36°. There are a spread of W–O bond distances ranging from 1.79–2.26 Å. In the second W6+ site, W6+ is bonded to six O2- atoms to form distorted WO6 octahedra that share corners with two equivalent WO6 octahedra, a cornercorner with one UO7 pentagonal bipyramid, an edgeedge with one WO6 octahedra, and an edgeedge with one UO7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 4–36°. There are a spread of W–O bond distances ranging from 1.79–2.24 Å. There are two inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded in a 6-coordinate geometry to seven O2- atoms. There are a spread of Ag–O bond distances ranging from 2.37–2.96 Å. In the second Ag1+ site, Ag1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ag–O bond distances ranging from 2.39–2.78 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to two W6+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one W6+ and two Ag1+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one U6+ and two W6+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one W6+ and two Ag1+ atoms. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one U6+ and three Ag1+ atoms. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to two W6+ and one Ag1+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to one U6+ and three Ag1+ atoms. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent U6+ and one W6+ atom. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to two W6+ and one Ag1+ atom. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent U6+, one W6+, and one Ag1+ atom.
DOI: 10.17188/1285834
title: Materials Data on K4MoC5N6O by Materials Project

description: K4MoC5N6O crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. there are four inequivalent K1+ sites. In the first K1+ site, K1+ is bonded to six N3- and two equivalent O2- atoms to form distorted KN6O2 hexagonal bipyramids that share corners with two equivalent KN5O octahedra, edges with three equivalent KN6O2 hexagonal bipyramids, and edges with two equivalent KN5O octahedra. The corner-sharing octahedral tilt angles are 16°. There are a spread of K–N bond distances ranging from 2.89–3.29 Å. There are one shorter (3.09 Å) and one longer (3.12 Å) K–O bond lengths. In the second K1+ site, K1+ is bonded to five N3- and one O2- atom to form a mixture of distorted corner and edge-sharing KN5O octahedra. There are a spread of K–N bond distances ranging from 2.75–3.14 Å. The K–O bond length is 3.06 Å. In the third K1+ site, K1+ is bonded in a 6-coordinate geometry to six N3- atoms. There are a spread of K–N bond distances ranging from 2.88–3.21 Å. In the fourth K1+ site, K1+ is bonded in a 8-coordinate geometry to six N3- and two equivalent O2- atoms. There are a spread of K–N bond distances ranging from 2.78–3.24 Å. There are one shorter (3.05 Å) and one longer (3.08 Å) K–O bond lengths. Mo6+ is bonded in a single-bond geometry to one N3- atom. The Mo–N bond length is 1.83 Å. There are five inequivalent C2+ sites. In the first C2+ site, C2+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.18 Å. In the second C2+ site, C2+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.18 Å. In the third C2+ site, C2+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.18 Å. In the fourth C2+ site, C2+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.18 Å. In the fifth C2+ site, C2+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.18 Å. There are six inequivalent N3- sites. In the first N3- site, N3- is bonded in a linear geometry to four K1+, one Mo6+, and one O2- atom. The N–O bond length is 1.26 Å. In the second N3- site, N3- is bonded in a 1-coordinate geometry to four K1+ and one C2+ atom. In the third N3- site, N3- is bonded in a distorted single-bond geometry to four K1+ and one C2+ atom. In the fourth N3- site, N3- is bonded to three K1+ and one C2+ atom to form distorted corner-sharing NK3C tetrahedra. In the fifth N3- site, N3- is bonded in a distorted single-bond geometry to four K1+ and one C2+ atom. In the sixth N3- site, N3- is bonded in a 1-coordinate geometry to four K1+ and one C2+ atom. O2- is bonded in a distorted single-bond geometry to five K1+ and one N3- atom.
DOI: 10.17188/1285835
title: Materials Data on NaFe2(MoO4)3 (SG: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: 10.17188/1285836
title: Materials Data on YTl5Co2(NO2)12 (SG:201) 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: 10.17188/1285838
title: Materials Data on Rb3CoNCl4O3 (SG:62) 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: 10.17188/1285842
title: Materials Data on LiMo4P7O24 (SG: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: 10.17188/1285843
title: Materials Data on Sr2MnMoO6 by Materials Project

description: Sr2MnMoO6 is Orthorhombic Perovskite-derived structured and crystallizes in the tetragonal P4_2/n space group. The structure is three-dimensional. there are three inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.62 Å) and four longer (2.78 Å) Sr–O bond lengths. In the second Sr2+ site, Sr2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Sr–O bond distances ranging from 2.59–2.96 Å. In the third Sr2+ site, Sr2+ is bonded in a 12-coordinate geometry to four equivalent O2- atoms. All Sr–O bond lengths are 2.51 Å. Mo6+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with six equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 13–23°. All Mo–O bond lengths are 1.95 Å. Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six equivalent MoO6 octahedra. The corner-sharing octahedra tilt angles range from 13–23°. There are two shorter (2.16 Å) and four longer (2.17 Å) Mn–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to three Sr2+, one Mo6+, and one Mn2+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to three Sr2+, one Mo6+, and one Mn2+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Sr2+, one Mo6+, and one Mn2+ atom.
DOI: 10.17188/1285844
title: Materials Data on Rb5CeCo2(NO2)12 (SG:201) 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: 10.17188/1285845
title: Materials Data on Co6Te5O16 (SG:62) 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: 10.17188/1285850
title: Materials Data on K4CoMo4O15 (SG:147) 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: 10.17188/1285852
title: Materials Data on Co6Te3(ClO6)2 (SG:135) 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: 10.17188/1285854
title: Materials Data on Sr5V3ClO12 (SG:176) 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: 10.17188/1285856
title: Materials Data on Mn2SnC10BrO10 by Materials Project

description: (Mn(CO)5)2SnBr crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of eight bromostannane molecules and sixteen Mn(CO)5 clusters. In four of the Mn(CO)5 clusters, Mn2+ is bonded in a square pyramidal geometry to five C+1.50+ atoms. There are a spread of Mn–C bond distances ranging from 1.82–1.87 Å. There are five inequivalent C+1.50+ sites. In the first C+1.50+ site, C+1.50+ is bonded in a linear geometry to one Mn2+ and one O2- atom. The C–O bond length is 1.16 Å. In the second C+1.50+ site, C+1.50+ is bonded in a linear geometry to one Mn2+ and one O2- atom. The C–O bond length is 1.15 Å. In the third C+1.50+ site, C+1.50+ is bonded in a linear geometry to one Mn2+ and one O2- atom. The C–O bond length is 1.16 Å. In the fourth C+1.50+ site, C+1.50+ is bonded in a linear geometry to one Mn2+ and one O2- atom. The C–O bond length is 1.16 Å. In the fifth C+1.50+ site, C+1.50+ is bonded in a linear geometry to one Mn2+ and one O2- atom. The C–O bond length is 1.16 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one C+1.50+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C+1.50+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one C+1.50+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one C+1.50+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one C+1.50+ atom. In twelve of the Mn(CO)5 clusters, Mn2+ is bonded in a square pyramidal geometry to five C+1.50+ atoms. There are a spread of Mn–C bond distances ranging from 1.82–1.87 Å. There are five inequivalent C+1.50+ sites. In the first C+1.50+ site, C+1.50+ is bonded in a linear geometry to one Mn2+ and one O2- atom. The C–O bond length is 1.16 Å. In the second C+1.50+ site, C+1.50+ is bonded in a linear geometry to one Mn2+ and one O2- atom. The C–O bond length is 1.16 Å. In the third C+1.50+ site, C+1.50+ is bonded in a linear geometry to one Mn2+ and one O2- atom. The C–O bond length is 1.16 Å. In the fourth C+1.50+ site, C+1.50+ is bonded in a linear geometry to one Mn2+ and one O2- atom. The C–O bond length is 1.16 Å. In the fifth C+1.50+ site, C+1.50+ is bonded in a linear geometry to one Mn2+ and one O2- atom. The C–O bond length is 1.16 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one C+1.50+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C+1.50+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one C+1.50+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one C+1.50+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one C+1.50+ atom.
DOI: 10.17188/1285858
title: Materials Data on Ba2VI5O17 (SG:14) 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: 10.17188/1285859
title: Materials Data on Eu(Ni5P3)2 by Materials Project

description: Eu(Ni5P3)2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Eu2+ is bonded in a 12-coordinate geometry to eight P3- atoms. There are a spread of Eu–P bond distances ranging from 3.16–3.58 Å. There are seven inequivalent Ni+1.60+ sites. In the first Ni+1.60+ site, Ni+1.60+ is bonded to four P3- atoms to form a mixture of corner and edge-sharing NiP4 tetrahedra. There are a spread of Ni–P bond distances ranging from 2.18–2.36 Å. In the second Ni+1.60+ site, Ni+1.60+ is bonded to four P3- atoms to form a mixture of corner and edge-sharing NiP4 tetrahedra. There are a spread of Ni–P bond distances ranging from 2.17–2.33 Å. In the third Ni+1.60+ site, Ni+1.60+ is bonded to four P3- atoms to form a mixture of corner and edge-sharing NiP4 tetrahedra. There are a spread of Ni–P bond distances ranging from 2.21–2.31 Å. In the fourth Ni+1.60+ site, Ni+1.60+ is bonded to four P3- atoms to form a mixture of distorted corner and edge-sharing NiP4 tetrahedra. There are three shorter (2.25 Å) and one longer (2.47 Å) Ni–P bond lengths. In the fifth Ni+1.60+ site, Ni+1.60+ is bonded to four P3- atoms to form a mixture of distorted corner and edge-sharing NiP4 tetrahedra. There are a spread of Ni–P bond distances ranging from 2.26–2.40 Å. In the sixth Ni+1.60+ site, Ni+1.60+ is bonded to four P3- atoms to form a mixture of distorted corner and edge-sharing NiP4 trigonal pyramids. There are a spread of Ni–P bond distances ranging from 2.32–2.60 Å. In the seventh Ni+1.60+ site, Ni+1.60+ is bonded to four P3- atoms to form a mixture of corner and edge-sharing NiP4 tetrahedra. There are a spread of Ni–P bond distances ranging from 2.17–2.30 Å. There are five inequivalent P3- sites. In the first P3- site, P3- is bonded in a 9-coordinate geometry to one Eu2+ and eight Ni+1.60+ atoms. In the second P3- site, P3- is bonded in a 6-coordinate geometry to two equivalent Eu2+ and six Ni+1.60+ atoms. In the third P3- site, P3- is bonded in a 8-coordinate geometry to one Eu2+ and eight Ni+1.60+ atoms. In the fourth P3- site, P3- is bonded in a 6-coordinate geometry to one Eu2+ and six Ni+1.60+ atoms. In the fifth P3- site, P3- is bonded in a 6-coordinate geometry to one Eu2+ and six Ni+1.60+ atoms.
DOI: 10.17188/1285860
title: Materials Data on Li2Co(PO3)4 by Materials Project

description: Li2Co(PO3)4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.98–2.05 Å. In the second Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.99–2.08 Å. Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Co–O bond distances ranging from 1.99–2.30 Å. There are four inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.49–1.62 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent CoO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 50–52°. There is two shorter (1.51 Å) and two longer (1.59 Å) P–O bond length. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent CoO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 11–51°. There are a spread of P–O bond distances ranging from 1.48–1.62 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent CoO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 34–47°. There are a spread of P–O bond distances ranging from 1.50–1.62 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Co2+ and one P5+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the fourth O2- site, O2- is bonded in a linear geometry to one Co2+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Co2+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Co2+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a distorted T-shaped geometry to two Li1+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Co2+, and one P5+ atom. In the eleventh O2- site, O2- is bonded in a distorted T-shaped geometry to two Li1+ and one P5+ atom. In the twelfth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Co2+, and one P5+ atom.
DOI: 10.17188/1285863
title: Materials Data on LiCrP2O7 by Materials Project

description: LiCrP2O7 crystallizes in the monoclinic P2_1/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 2.04–2.72 Å. Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Cr–O bond distances ranging from 1.95–2.06 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent CrO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 39–57°. There are a spread of P–O bond distances ranging from 1.52–1.63 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent CrO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 25–55°. There are a spread of P–O bond distances ranging from 1.51–1.62 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Cr3+, and one P5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Cr3+, and one P5+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+ and two P5+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one Cr3+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Cr3+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Cr3+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Cr3+, and one P5+ atom.
DOI: 10.17188/1285870
title: Materials Data on LiNiP2O7 by Materials Project

description: LiNiP2O7 crystallizes in the monoclinic P2_1/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 1.99–2.70 Å. Ni3+ is bonded to five O2- atoms to form NiO5 trigonal bipyramids that share corners with five PO4 tetrahedra. There are a spread of Ni–O bond distances ranging from 2.00–2.05 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one PO4 tetrahedra and corners with two equivalent NiO5 trigonal bipyramids. There are a spread of P–O bond distances ranging from 1.51–1.65 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one PO4 tetrahedra and corners with three equivalent NiO5 trigonal bipyramids. There is three shorter (1.53 Å) and one longer (1.62 Å) P–O bond length. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Ni3+, and one P5+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Ni3+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Ni3+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Ni3+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Ni3+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Li1+ and one P5+ atom.
DOI: 10.17188/1285871
title: Materials Data on Co3SnC12BrO12 (SG:173) 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