cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1742790
title: Materials Data on Mn3O2F5 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: 10.17188/1742791
title: Materials Data on Mg4Si3 by Materials Project

description: Mg4Si3 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are four inequivalent Mg sites. In the first Mg site, Mg is bonded in a 4-coordinate geometry to four Si atoms. There are a spread of Mg–Si bond distances ranging from 2.68–2.84 Å. In the second Mg site, Mg is bonded in a 5-coordinate geometry to five Si atoms. There are a spread of Mg–Si bond distances ranging from 2.69–2.86 Å. In the third Mg site, Mg is bonded in a 5-coordinate geometry to five Si atoms. There are a spread of Mg–Si bond distances ranging from 2.75–2.82 Å. In the fourth Mg site, Mg is bonded in a 5-coordinate geometry to five Si atoms. There are a spread of Mg–Si bond distances ranging from 2.69–2.94 Å. There are three inequivalent Si sites. In the first Si site, Si is bonded in a 7-coordinate geometry to six Mg and one Si atom. The Si–Si bond length is 2.40 Å. In the second Si site, Si is bonded in a 8-coordinate geometry to seven Mg and one Si atom. The Si–Si bond length is 2.43 Å. In the third Si site, Si is bonded in a 7-coordinate geometry to six Mg and one Si atom.
DOI: 10.17188/1742793
title: Materials Data on Ca5CoN4 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: 10.17188/1742794
title: Materials Data on Ca3Lu by Materials Project

description: Ca3Lu is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Ca is bonded to eight equivalent Ca and four equivalent Lu atoms to form CaCa8Lu4 cuboctahedra that share corners with twelve equivalent CaCa8Lu4 cuboctahedra, edges with eight equivalent LuCa12 cuboctahedra, edges with sixteen equivalent CaCa8Lu4 cuboctahedra, faces with four equivalent LuCa12 cuboctahedra, and faces with fourteen equivalent CaCa8Lu4 cuboctahedra. All Ca–Ca bond lengths are 3.79 Å. All Ca–Lu bond lengths are 3.79 Å. Lu is bonded to twelve equivalent Ca atoms to form LuCa12 cuboctahedra that share corners with twelve equivalent LuCa12 cuboctahedra, edges with twenty-four equivalent CaCa8Lu4 cuboctahedra, faces with six equivalent LuCa12 cuboctahedra, and faces with twelve equivalent CaCa8Lu4 cuboctahedra.
DOI: 10.17188/1742795
title: Materials Data on CsInHgS3 by Materials Project

description: CsHgInS3 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Cs–S bond distances ranging from 3.61–4.15 Å. In the second Cs1+ site, Cs1+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Cs–S bond distances ranging from 3.62–4.15 Å. There are three inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded to four S2- atoms to form HgS4 tetrahedra that share corners with four HgS4 tetrahedra and corners with four InS4 tetrahedra. There are two shorter (2.59 Å) and two longer (2.60 Å) Hg–S bond lengths. In the second Hg2+ site, Hg2+ is bonded to four S2- atoms to form HgS4 tetrahedra that share corners with four equivalent HgS4 tetrahedra and corners with four InS4 tetrahedra. There are two shorter (2.59 Å) and two longer (2.60 Å) Hg–S bond lengths. In the third Hg2+ site, Hg2+ is bonded to four S2- atoms to form HgS4 tetrahedra that share corners with four equivalent HgS4 tetrahedra and corners with four InS4 tetrahedra. There are two shorter (2.59 Å) and two longer (2.60 Å) Hg–S bond lengths. There are two inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to four S2- atoms to form InS4 tetrahedra that share corners with two equivalent InS4 tetrahedra and corners with four HgS4 tetrahedra. There are two shorter (2.49 Å) and two longer (2.53 Å) In–S bond lengths. In the second In3+ site, In3+ is bonded to four S2- atoms to form InS4 tetrahedra that share corners with two equivalent InS4 tetrahedra and corners with four HgS4 tetrahedra. There are two shorter (2.49 Å) and two longer (2.53 Å) In–S bond lengths. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded in a 3-coordinate geometry to two Cs1+, two Hg2+, and one In3+ atom. In the second S2- site, S2- is bonded in a 3-coordinate geometry to two Cs1+, two Hg2+, and one In3+ atom. In the third S2- site, S2- is bonded in a 2-coordinate geometry to four Cs1+ and two In3+ atoms. In the fourth S2- site, S2- is bonded in a 3-coordinate geometry to two Cs1+, two Hg2+, and one In3+ atom. In the fifth S2- site, S2- is bonded in a 3-coordinate geometry to two Cs1+, two Hg2+, and one In3+ atom. In the sixth S2- site, S2- is bonded in a 2-coordinate geometry to four Cs1+ and two In3+ atoms.
DOI: 10.17188/1742796
title: Materials Data on Ac3Nb by Materials Project

description: Ac3Nb is Uranium Silicide-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Ac sites. In the first Ac site, Ac is bonded to eight Ac and four equivalent Nb atoms to form distorted AcAc8Nb4 cuboctahedra that share corners with twelve equivalent AcAc8Nb4 cuboctahedra, edges with eight equivalent NbAc12 cuboctahedra, edges with sixteen AcAc8Nb4 cuboctahedra, faces with four equivalent NbAc12 cuboctahedra, and faces with fourteen AcAc8Nb4 cuboctahedra. There are four shorter (3.66 Å) and four longer (3.71 Å) Ac–Ac bond lengths. All Ac–Nb bond lengths are 3.71 Å. In the second Ac site, Ac is bonded to eight equivalent Ac and four equivalent Nb atoms to form distorted AcAc8Nb4 cuboctahedra that share corners with four equivalent AcAc8Nb4 cuboctahedra, corners with eight equivalent NbAc12 cuboctahedra, edges with twenty-four AcAc8Nb4 cuboctahedra, faces with six equivalent NbAc12 cuboctahedra, and faces with twelve AcAc8Nb4 cuboctahedra. All Ac–Nb bond lengths are 3.66 Å. Nb is bonded to twelve Ac atoms to form NbAc12 cuboctahedra that share corners with four equivalent NbAc12 cuboctahedra, corners with eight equivalent AcAc8Nb4 cuboctahedra, edges with eight equivalent NbAc12 cuboctahedra, edges with sixteen equivalent AcAc8Nb4 cuboctahedra, faces with four equivalent NbAc12 cuboctahedra, and faces with fourteen AcAc8Nb4 cuboctahedra.
DOI: 10.17188/1742797
title: Materials Data on Ca2AlP3Pt7 by Materials Project

description: Ca2Pt7AlP3 crystallizes in the tetragonal I-4m2 space group. The structure is three-dimensional. Ca2+ is bonded in a 4-coordinate geometry to nine Pt2- atoms. There are a spread of Ca–Pt bond distances ranging from 3.06–3.50 Å. There are four inequivalent Pt2- sites. In the first Pt2- site, Pt2- is bonded in a 12-coordinate geometry to two equivalent Ca2+, six Pt2-, two equivalent Al3+, and two equivalent P+2.33+ atoms. There are two shorter (2.79 Å) and four longer (2.86 Å) Pt–Pt bond lengths. Both Pt–Al bond lengths are 2.79 Å. Both Pt–P bond lengths are 2.45 Å. In the second Pt2- site, Pt2- is bonded in a 12-coordinate geometry to two equivalent Ca2+, six Pt2-, two equivalent Al3+, and two equivalent P+2.33+ atoms. Both Pt–Pt bond lengths are 2.84 Å. Both Pt–Al bond lengths are 2.84 Å. Both Pt–P bond lengths are 2.42 Å. In the third Pt2- site, Pt2- is bonded in a 7-coordinate geometry to five equivalent Ca2+ and three P+2.33+ atoms. There are one shorter (2.30 Å) and two longer (2.35 Å) Pt–P bond lengths. In the fourth Pt2- site, Pt2- is bonded to eight Pt2- and four equivalent Al3+ atoms to form distorted PtAl4Pt8 cuboctahedra that share corners with four equivalent PtAl4Pt8 cuboctahedra, faces with four equivalent PtAl4Pt8 cuboctahedra, and faces with four equivalent AlPt12 cuboctahedra. All Pt–Al bond lengths are 2.86 Å. Al3+ is bonded to twelve Pt2- atoms to form AlPt12 cuboctahedra that share corners with four equivalent AlPt12 cuboctahedra, faces with four equivalent PtAl4Pt8 cuboctahedra, and faces with four equivalent AlPt12 cuboctahedra. There are two inequivalent P+2.33+ sites. In the first P+2.33+ site, P+2.33+ is bonded in a 5-coordinate geometry to five Pt2- atoms. In the second P+2.33+ site, P+2.33+ is bonded to four equivalent Pt2- atoms to form corner-sharing PPt4 tetrahedra.
DOI: 10.17188/1742800
title: Materials Data on Nb6CdS8 by Materials Project

description: Nb6CdS8 crystallizes in the trigonal P-3 space group. The structure is three-dimensional. Nb+2.33+ is bonded to six S2- atoms to form a mixture of face, edge, and corner-sharing NbS6 octahedra. The corner-sharing octahedra tilt angles range from 45–53°. There are a spread of Nb–S bond distances ranging from 2.48–2.66 Å. Cd2+ is bonded in a distorted hexagonal planar geometry to six equivalent S2- atoms. All Cd–S bond lengths are 3.21 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to four equivalent Nb+2.33+ and one Cd2+ atom. In the second S2- site, S2- is bonded to six equivalent Nb+2.33+ atoms to form distorted face-sharing SNb6 pentagonal pyramids.
DOI: 10.17188/1742801
title: Materials Data on LuH2ClO2 by Materials Project

description: LuH2O2Cl crystallizes in the monoclinic P2_1/m space group. The structure is two-dimensional and consists of one LuH2O2Cl sheet oriented in the (0, 0, 1) direction. Lu3+ is bonded in a 6-coordinate geometry to six O2- and two equivalent Cl1- atoms. There are a spread of Lu–O bond distances ranging from 2.28–2.37 Å. Both Lu–Cl bond lengths are 2.80 Å. There are two 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 0.98 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Lu3+ and one H1+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Lu3+ and one H1+ atom. Cl1- is bonded in a distorted L-shaped geometry to two equivalent Lu3+ atoms.
DOI: 10.17188/1742802
title: Materials Data on Li2Fe(BO3)2 by Materials Project

description: Li2Fe(BO3)2 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Li is bonded in a 6-coordinate geometry to six equivalent O atoms. There are three shorter (2.04 Å) and three longer (2.39 Å) Li–O bond lengths. Fe is bonded in an octahedral geometry to six equivalent O atoms. All Fe–O bond lengths are 2.02 Å. B is bonded in a trigonal planar geometry to three equivalent O atoms. All B–O bond lengths are 1.38 Å. O is bonded in a 4-coordinate geometry to two equivalent Li, one Fe, and one B atom.
DOI: 10.17188/1742803
title: Materials Data on Ni(SO6)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: 10.17188/1742804
title: Materials Data on InH12(NF2)3 by Materials Project

description: (NH4)3InF6 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of eight ammonium molecules, two InF6 clusters, and two InH8(NF3)2 clusters. In each InF6 cluster, In3+ is bonded in an octahedral geometry to six F1- atoms. There are a spread of In–F bond distances ranging from 2.10–2.14 Å. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted single-bond geometry to one In3+ atom. In the second F1- site, F1- is bonded in a distorted single-bond geometry to one In3+ atom. In the third F1- site, F1- is bonded in a distorted single-bond geometry to one In3+ atom. In each InH8(NF3)2 cluster, In3+ is bonded in an octahedral geometry to six F1- atoms. There are a spread of In–F bond distances ranging from 2.08–2.15 Å. N3- is bonded in a tetrahedral geometry to four H1+ atoms. There is two shorter (1.04 Å) and two longer (1.05 Å) N–H bond length. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N3- and one F1- atom. The H–F bond length is 1.64 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one In3+ atom. In the second F1- site, F1- is bonded in a distorted bent 120 degrees geometry to one In3+ and one H1+ atom. In the third F1- site, F1- is bonded in a distorted single-bond geometry to one In3+ atom.
DOI: 10.17188/1742805
title: Materials Data on LiFePO4F 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: 10.17188/1742806
title: Materials Data on TiZnSnO4 by Materials Project

description: TiZnSnO4 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. there are two inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to four O2- atoms to form TiO4 tetrahedra that share corners with three ZnO4 tetrahedra. There are a spread of Ti–O bond distances ranging from 1.78–1.89 Å. In the second Ti4+ site, Ti4+ is bonded to four O2- atoms to form TiO4 tetrahedra that share corners with five ZnO4 tetrahedra. There are a spread of Ti–O bond distances ranging from 1.82–1.85 Å. There are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share a cornercorner with one ZnO4 tetrahedra and corners with four TiO4 tetrahedra. There are a spread of Zn–O bond distances ranging from 1.99–2.02 Å. In the second Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with three ZnO4 tetrahedra and corners with four TiO4 tetrahedra. There are a spread of Zn–O bond distances ranging from 1.91–2.00 Å. There are two inequivalent Sn2+ sites. In the first Sn2+ site, Sn2+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are a spread of Sn–O bond distances ranging from 2.10–2.27 Å. In the second Sn2+ site, Sn2+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are a spread of Sn–O bond distances ranging from 2.25–2.30 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ti4+, one Zn2+, and one Sn2+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Ti4+ and one Sn2+ atom. In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Ti4+, one Zn2+, and one Sn2+ atom. In the fourth O2- site, O2- is bonded in a trigonal planar geometry to one Ti4+ and two equivalent Zn2+ atoms. In the fifth O2- site, O2- is bonded in a trigonal planar geometry to one Ti4+ and two equivalent Sn2+ atoms. In the sixth O2- site, O2- is bonded in a trigonal planar geometry to one Ti4+ and two Zn2+ atoms. In the seventh O2- site, O2- is bonded in a trigonal planar geometry to one Ti4+, one Zn2+, and one Sn2+ atom. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one Zn2+ atom.
DOI: 10.17188/1742807
title: Materials Data on K3Ti by Materials Project

description: K3Ti is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. K is bonded to eight equivalent K and four equivalent Ti atoms to form distorted KK8Ti4 cuboctahedra that share corners with four equivalent TiK12 cuboctahedra, corners with fourteen equivalent KK8Ti4 cuboctahedra, edges with six equivalent TiK12 cuboctahedra, edges with twelve equivalent KK8Ti4 cuboctahedra, faces with four equivalent TiK12 cuboctahedra, and faces with sixteen equivalent KK8Ti4 cuboctahedra. There are a spread of K–K bond distances ranging from 3.97–4.42 Å. There are two shorter (4.10 Å) and two longer (4.19 Å) K–Ti bond lengths. Ti is bonded to twelve equivalent K atoms to form TiK12 cuboctahedra that share corners with six equivalent TiK12 cuboctahedra, corners with twelve equivalent KK8Ti4 cuboctahedra, edges with eighteen equivalent KK8Ti4 cuboctahedra, faces with eight equivalent TiK12 cuboctahedra, and faces with twelve equivalent KK8Ti4 cuboctahedra.
DOI: 10.17188/1742808
title: Materials Data on Cr3Ni(SO4)6 by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1742810
title: Materials Data on Ti3Fe2Co(PO4)6 by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1742812
title: Materials Data on Li4V2Cr3Ni3O16 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: 10.17188/1742813
title: Materials Data on Li2FeO2F 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: 10.17188/1742814
title: Materials Data on Mn3CoCu2(PO4)6 by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1742815
title: Materials Data on CaCuN 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: 10.17188/1742816
title: Materials Data on MnRe(CO)10 by Materials Project

description: ReMn(CO)5(CO)5 crystallizes in the monoclinic C2 space group. The structure is zero-dimensional and consists of twenty formaldehyde molecules, four rhenium molecules, and four Mn(CO)5 clusters. In each Mn(CO)5 cluster, Mn2+ is bonded in a square pyramidal geometry to five C+1.40+ atoms. There are a spread of Mn–C bond distances ranging from 1.81–1.87 Å. There are five inequivalent C+1.40+ sites. In the first C+1.40+ site, C+1.40+ 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+1.40+ site, C+1.40+ 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+1.40+ site, C+1.40+ 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+1.40+ site, C+1.40+ 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+1.40+ site, C+1.40+ 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+1.40+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C+1.40+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one C+1.40+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one C+1.40+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one C+1.40+ atom.
DOI: 10.17188/1742817
title: Materials Data on TlIn2Pb by Materials Project

description: TlIn2Pb crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two TlIn2Pb ribbons oriented in the (1, 0, 0) direction. Tl is bonded in a linear geometry to two equivalent In atoms. Both Tl–In bond lengths are 2.97 Å. In is bonded in a linear geometry to one Tl and one Pb atom. The In–Pb bond length is 2.77 Å. Pb is bonded in a linear geometry to two equivalent In atoms.
DOI: 10.17188/1742818
title: Materials Data on In2AgTe3Cl by Materials Project

description: AgIn2Te3Cl crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Ag1+ is bonded to six Te2- atoms to form AgTe6 octahedra that share corners with four equivalent AgTe6 octahedra, edges with four equivalent AgTe6 octahedra, and edges with eight equivalent InTe5Cl octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.82 Å) and four longer (3.04 Å) Ag–Te bond lengths. In3+ is bonded to five Te2- and one Cl1- atom to form distorted InTe5Cl octahedra that share corners with six equivalent InTe5Cl octahedra, edges with four equivalent AgTe6 octahedra, and edges with four equivalent InTe5Cl octahedra. The corner-sharing octahedra tilt angles range from 0–10°. There are four shorter (3.05 Å) and one longer (3.08 Å) In–Te bond lengths. The In–Cl bond length is 2.62 Å. There are two inequivalent Te2- sites. In the first Te2- site, Te2- is bonded to one Ag1+ and four equivalent In3+ atoms to form TeIn4Ag square pyramids that share corners with five equivalent TeIn4Ag square pyramids, edges with four equivalent TeIn2Ag4 octahedra, and edges with four equivalent TeIn4Ag square pyramids. In the second Te2- site, Te2- is bonded to four equivalent Ag1+ and two equivalent In3+ atoms to form TeIn2Ag4 octahedra that share corners with four equivalent TeIn2Ag4 octahedra, edges with four equivalent TeIn2Ag4 octahedra, and edges with eight equivalent TeIn4Ag square pyramids. The corner-sharing octahedral tilt angles are 0°. Cl1- is bonded in a linear geometry to two equivalent In3+ atoms.
DOI: 10.17188/1742819
title: Materials Data on Rb3AsF6 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