cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1736956
title: Materials Data on TiMnFe(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: 10.17188/1736958
title: Materials Data on Yb3Cr by Materials Project

description: Yb3Cr is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Yb is bonded to eight equivalent Yb and four equivalent Cr atoms to form distorted YbYb8Cr4 cuboctahedra that share corners with twelve equivalent YbYb8Cr4 cuboctahedra, edges with eight equivalent CrYb12 cuboctahedra, edges with sixteen equivalent YbYb8Cr4 cuboctahedra, faces with four equivalent CrYb12 cuboctahedra, and faces with fourteen equivalent YbYb8Cr4 cuboctahedra. All Yb–Yb bond lengths are 3.42 Å. All Yb–Cr bond lengths are 3.42 Å. Cr is bonded to twelve equivalent Yb atoms to form CrYb12 cuboctahedra that share corners with twelve equivalent CrYb12 cuboctahedra, edges with twenty-four equivalent YbYb8Cr4 cuboctahedra, faces with six equivalent CrYb12 cuboctahedra, and faces with twelve equivalent YbYb8Cr4 cuboctahedra.
DOI: 10.17188/1736959
title: Materials Data on Mg3AsN by Materials Project

description: AsNMg3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Mg2+ is bonded in a linear geometry to four equivalent As3- and two equivalent N3- atoms. All Mg–As bond lengths are 3.00 Å. Both Mg–N bond lengths are 2.12 Å. As3- is bonded to twelve equivalent Mg2+ atoms to form AsMg12 cuboctahedra that share corners with twelve equivalent AsMg12 cuboctahedra, faces with six equivalent AsMg12 cuboctahedra, and faces with eight equivalent NMg6 octahedra. N3- is bonded to six equivalent Mg2+ atoms to form NMg6 octahedra that share corners with six equivalent NMg6 octahedra and faces with eight equivalent AsMg12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1736960
title: Materials Data on Tb4Te3N2 by Materials Project

description: Tb4N2Te3 crystallizes in the orthorhombic Pnna space group. The structure is three-dimensional. there are two inequivalent Tb3+ sites. In the first Tb3+ site, Tb3+ is bonded in a distorted L-shaped geometry to two N3- and four Te2- atoms. There are one shorter (2.25 Å) and one longer (2.28 Å) Tb–N bond lengths. There are a spread of Tb–Te bond distances ranging from 3.09–3.53 Å. In the second Tb3+ site, Tb3+ is bonded in a distorted L-shaped geometry to two N3- and four Te2- atoms. Both Tb–N bond lengths are 2.25 Å. There are a spread of Tb–Te bond distances ranging from 3.09–3.35 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded to four Tb3+ atoms to form edge-sharing NTb4 tetrahedra. In the second N3- site, N3- is bonded to four Tb3+ atoms to form distorted edge-sharing NTb4 tetrahedra. There are two inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 6-coordinate geometry to six Tb3+ atoms. In the second Te2- site, Te2- is bonded in a 5-coordinate geometry to five Tb3+ atoms.
DOI: 10.17188/1736961
title: Materials Data on SiMoO4 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: 10.17188/1736962
title: Materials Data on MgPt7 by Materials Project

description: MgPt7 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Mg2+ is bonded to twelve equivalent Pt+0.29- atoms to form MgPt12 cuboctahedra that share corners with twelve equivalent MgPt12 cuboctahedra and faces with six equivalent PtPt12 cuboctahedra. All Mg–Pt bond lengths are 2.81 Å. There are two inequivalent Pt+0.29- sites. In the first Pt+0.29- site, Pt+0.29- is bonded to twelve equivalent Pt+0.29- atoms to form PtPt12 cuboctahedra that share corners with twelve equivalent PtPt12 cuboctahedra and faces with six equivalent MgPt12 cuboctahedra. All Pt–Pt bond lengths are 2.81 Å. In the second Pt+0.29- site, Pt+0.29- is bonded in a distorted linear geometry to two equivalent Mg2+ and two equivalent Pt+0.29- atoms.
DOI: 10.17188/1736963
title: Materials Data on Li2V(PO4)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: 10.17188/1736964
title: Materials Data on In3Pt5 by Materials Project

description: Pt5In3 crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. there are three inequivalent Pt+1.20- sites. In the first Pt+1.20- site, Pt+1.20- is bonded in a 8-coordinate geometry to three equivalent Pt+1.20- and three equivalent In2+ atoms. All Pt–Pt bond lengths are 2.73 Å. All Pt–In bond lengths are 2.69 Å. In the second Pt+1.20- site, Pt+1.20- is bonded to six In2+ atoms to form a mixture of distorted edge, face, and corner-sharing PtIn6 octahedra. The corner-sharing octahedral tilt angles are 51°. There are three shorter (2.76 Å) and three longer (2.83 Å) Pt–In bond lengths. In the third Pt+1.20- site, Pt+1.20- is bonded in a 6-coordinate geometry to six equivalent Pt+1.20- atoms. There are two inequivalent In2+ sites. In the first In2+ site, In2+ is bonded in a 6-coordinate geometry to six equivalent Pt+1.20- atoms. In the second In2+ site, In2+ is bonded in a 6-coordinate geometry to six Pt+1.20- atoms.
DOI: 10.17188/1736965
title: Materials Data on Rb(SeO3)2 by Materials Project

description: Rb(SeO3)2 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. Rb is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Rb–O bond distances ranging from 2.95–3.31 Å. There are two inequivalent Se sites. In the first Se site, Se is bonded in a trigonal planar geometry to three O atoms. All Se–O bond lengths are 1.65 Å. In the second Se site, Se is bonded in a trigonal non-coplanar geometry to three O atoms. There is one shorter (1.66 Å) and two longer (1.67 Å) Se–O bond length. There are six inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to one Rb and one Se atom. In the second O site, O is bonded in a distorted single-bond geometry to one Rb and one Se atom. In the third O site, O is bonded in a distorted single-bond geometry to one Rb and one Se atom. In the fourth O site, O is bonded in a distorted single-bond geometry to one Rb and one Se atom. In the fifth O site, O is bonded in a 1-coordinate geometry to two equivalent Rb and one Se atom. In the sixth O site, O is bonded in a distorted single-bond geometry to two equivalent Rb and one Se atom.
DOI: 10.17188/1736966
title: Materials Data on Fe2O3F 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: 10.17188/1736967
title: Materials Data on TcAgO2 by Materials Project

description: TcAgO2 crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. Tc3+ is bonded in a distorted rectangular see-saw-like geometry to four equivalent O2- atoms. All Tc–O bond lengths are 2.03 Å. Ag1+ is bonded to six equivalent O2- atoms to form edge-sharing AgO6 octahedra. There are two shorter (2.37 Å) and four longer (2.45 Å) Ag–O bond lengths. O2- is bonded in a 5-coordinate geometry to two equivalent Tc3+ and three equivalent Ag1+ atoms.
DOI: 10.17188/1736968
title: Materials Data on LiVCoO4 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: 10.17188/1736969
title: Materials Data on P2W2O11 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: 10.17188/1736970
title: Materials Data on AsPPt by Materials Project

description: PtAsP is Spinel-like structured and crystallizes in the cubic P2_13 space group. The structure is three-dimensional. Pt2- is bonded to three equivalent As3- and three equivalent P5+ atoms to form PtAs3P3 octahedra that share corners with twelve equivalent PtAs3P3 octahedra, corners with three equivalent AsPPt3 tetrahedra, and corners with three equivalent PAsPt3 tetrahedra. The corner-sharing octahedra tilt angles range from 64–65°. All Pt–As bond lengths are 2.53 Å. All Pt–P bond lengths are 2.42 Å. As3- is bonded to three equivalent Pt2- and one P5+ atom to form AsPPt3 tetrahedra that share corners with three equivalent PtAs3P3 octahedra, corners with six equivalent AsPPt3 tetrahedra, and corners with nine equivalent PAsPt3 tetrahedra. The corner-sharing octahedral tilt angles are 78°. The As–P bond length is 2.33 Å. P5+ is bonded to three equivalent Pt2- and one As3- atom to form PAsPt3 tetrahedra that share corners with three equivalent PtAs3P3 octahedra, corners with six equivalent PAsPt3 tetrahedra, and corners with nine equivalent AsPPt3 tetrahedra. The corner-sharing octahedral tilt angles are 77°.
DOI: 10.17188/1736971
title: Materials Data on Al4InCuS8 by Materials Project

description: CuInAl4S8 is Spinel-derived structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with three equivalent InS6 octahedra and corners with nine equivalent AlS6 octahedra. The corner-sharing octahedra tilt angles range from 52–60°. There are three shorter (2.30 Å) and one longer (2.33 Å) Cu–S bond lengths. In3+ is bonded to six S2- atoms to form InS6 octahedra that share corners with three equivalent CuS4 tetrahedra, corners with three equivalent AlS4 tetrahedra, and edges with six equivalent AlS6 octahedra. There are three shorter (2.54 Å) and three longer (2.63 Å) In–S bond lengths. There are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to four S2- atoms to form AlS4 tetrahedra that share corners with three equivalent InS6 octahedra and corners with nine equivalent AlS6 octahedra. The corner-sharing octahedra tilt angles range from 57–63°. There are three shorter (2.32 Å) and one longer (2.36 Å) Al–S bond lengths. In the second Al3+ site, Al3+ is bonded to six S2- atoms to form AlS6 octahedra that share corners with three equivalent CuS4 tetrahedra, corners with three equivalent AlS4 tetrahedra, edges with two equivalent InS6 octahedra, and edges with four equivalent AlS6 octahedra. There are a spread of Al–S bond distances ranging from 2.38–2.55 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a rectangular see-saw-like geometry to one Cu1+, one In3+, and two equivalent Al3+ atoms. In the second S2- site, S2- is bonded in a rectangular see-saw-like geometry to one Cu1+ and three equivalent Al3+ atoms. In the third S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to one In3+ and three Al3+ atoms. In the fourth S2- site, S2- is bonded in a distorted trigonal pyramidal geometry to four Al3+ atoms.
DOI: 10.17188/1736972
title: Materials Data on Na7Sr2Fe7F32 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: 10.17188/1736973
title: Materials Data on Li4V3P8O29 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: 10.17188/1736974
title: Materials Data on Co2O3F by Materials Project

description: Co2O3F is zeta iron carbide-derived structured and crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. there are two inequivalent Co+3.50+ sites. In the first Co+3.50+ site, Co+3.50+ is bonded to five O2- and one F1- atom to form CoO5F octahedra that share corners with eight equivalent CoO4F2 octahedra and edges with two equivalent CoO5F octahedra. The corner-sharing octahedra tilt angles range from 47–52°. There is one shorter (1.79 Å) and four longer (1.90 Å) Co–O bond length. The Co–F bond length is 1.93 Å. In the second Co+3.50+ site, Co+3.50+ is bonded to four O2- and two equivalent F1- atoms to form CoO4F2 octahedra that share corners with eight equivalent CoO5F octahedra and edges with two equivalent CoO4F2 octahedra. The corner-sharing octahedra tilt angles range from 47–52°. There is two shorter (1.85 Å) and two longer (1.90 Å) Co–O bond length. Both Co–F bond lengths are 2.04 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to three Co+3.50+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to three Co+3.50+ atoms. F1- is bonded in a 3-coordinate geometry to three Co+3.50+ atoms.
DOI: 10.17188/1736975
title: Materials Data on V3N4 by Materials Project

description: V3N4 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are three inequivalent V4+ sites. In the first V4+ site, V4+ is bonded to six N3- atoms to form a mixture of corner, edge, and face-sharing VN6 octahedra. The corner-sharing octahedra tilt angles range from 43–48°. There are a spread of V–N bond distances ranging from 1.94–2.10 Å. In the second V4+ site, V4+ is bonded to six N3- atoms to form a mixture of corner, edge, and face-sharing VN6 octahedra. The corner-sharing octahedra tilt angles range from 43–47°. There are a spread of V–N bond distances ranging from 1.94–2.10 Å. In the third V4+ site, V4+ is bonded to six N3- atoms to form a mixture of corner, edge, and face-sharing VN6 octahedra. The corner-sharing octahedra tilt angles range from 43–48°. There are a spread of V–N bond distances ranging from 1.95–2.10 Å. There are four inequivalent N3- sites. In the first N3- site, N3- is bonded in a rectangular see-saw-like geometry to four V4+ atoms. In the second N3- site, N3- is bonded in a rectangular see-saw-like geometry to four V4+ atoms. In the third N3- site, N3- is bonded in a rectangular see-saw-like geometry to four V4+ atoms. In the fourth N3- site, N3- is bonded to six V4+ atoms to form distorted face-sharing NV6 pentagonal pyramids.
DOI: 10.17188/1736976
title: Materials Data on TbCeO4 by Materials Project

description: TbCeO4 is Fluorite-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Tb4+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. All Tb–O bond lengths are 2.38 Å. Ce4+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. All Ce–O bond lengths are 2.36 Å. O2- is bonded to two equivalent Tb4+ and two equivalent Ce4+ atoms to form a mixture of corner and edge-sharing OTb2Ce2 tetrahedra.
DOI: 10.17188/1736978
title: Materials Data on NaCaMgAl(SiO3)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: 10.17188/1736979
title: Materials Data on TlS2NO8 by Materials Project

description: (Tl(SO4)2)2N2 crystallizes in the trigonal R32 space group. The structure is two-dimensional and consists of three ammonia molecules and three Tl(SO4)2 sheets oriented in the (0, 0, 1) direction. In each Tl(SO4)2 sheet, Tl1+ is bonded to six equivalent O2- atoms to form distorted TlO6 pentagonal pyramids that share corners with six equivalent SO4 tetrahedra. All Tl–O bond lengths are 2.28 Å. S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with three equivalent TlO6 pentagonal pyramids. There is one shorter (1.46 Å) and three longer (1.50 Å) S–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one S6+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Tl1+ and one S6+ atom.
DOI: 10.25318/1410038501-fra
title: Caractéristiques de la population active, données annuelles

description: Nombre de personnes faisant partie de la population active (emploi et chômage) et de la population inactive, taux de chômage, taux d'activité et taux d'emploi, selon la région métropolitaine de recensement, le sexe et le groupe d'âge, 5 dernières années.
DOI: 10.17188/1736980
title: Materials Data on TbAlCo4 by Materials Project

description: TbCo4Al crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. Tb is bonded in a distorted hexagonal planar geometry to fourteen Co and four equivalent Al atoms. There are a spread of Tb–Co bond distances ranging from 2.84–3.18 Å. All Tb–Al bond lengths are 3.17 Å. There are two inequivalent Co sites. In the first Co site, Co is bonded in a 12-coordinate geometry to three equivalent Tb, four equivalent Co, and two equivalent Al atoms. All Co–Co bond lengths are 2.45 Å. Both Co–Al bond lengths are 2.48 Å. In the second Co site, Co is bonded to four equivalent Tb, six Co, and two equivalent Al atoms to form distorted CoTb4Al2Co6 cuboctahedra that share corners with four equivalent AlTb4Co8 cuboctahedra, corners with twelve equivalent CoTb4Al2Co6 cuboctahedra, edges with four equivalent AlTb4Co8 cuboctahedra, edges with six equivalent CoTb4Al2Co6 cuboctahedra, faces with four equivalent AlTb4Co8 cuboctahedra, and faces with six equivalent CoTb4Al2Co6 cuboctahedra. Both Co–Co bond lengths are 2.45 Å. Both Co–Al bond lengths are 2.47 Å. Al is bonded to four equivalent Tb and eight Co atoms to form distorted AlTb4Co8 cuboctahedra that share corners with eight equivalent CoTb4Al2Co6 cuboctahedra, corners with eight equivalent AlTb4Co8 cuboctahedra, edges with two equivalent AlTb4Co8 cuboctahedra, edges with eight equivalent CoTb4Al2Co6 cuboctahedra, faces with two equivalent AlTb4Co8 cuboctahedra, and faces with eight equivalent CoTb4Al2Co6 cuboctahedra.
DOI: 10.17188/1736981
title: Materials Data on Mn2O3 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: 10.17188/1736982
title: Materials Data on Li2V4CrCuO12 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: 10.17188/1736983
title: Materials Data on MnZnAu2 by Materials Project

description: MnAu2Zn crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two MnAu2Zn ribbons oriented in the (1, 0, 0) direction. Mn is bonded in a linear geometry to two equivalent Au atoms. Both Mn–Au bond lengths are 2.49 Å. Au is bonded in a linear geometry to one Mn and one Zn atom. The Au–Zn bond length is 2.62 Å. Zn is bonded in a linear geometry to two equivalent Au atoms.
DOI: 10.17188/1736984
title: Materials Data on Li5Fe2P2(CO7)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: 10.17188/1736985
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: 10.17188/1736986
title: Materials Data on Zr9Co3O2 by Materials Project

description: Zr12Co4O3Zr6Co2O crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of one Zr12Co4O3 sheet oriented in the (0, 0, 1) direction and one Zr6Co2O sheet oriented in the (0, 0, 1) direction. In the Zr12Co4O3 sheet, there are six inequivalent Zr sites. In the first Zr site, Zr is bonded in a distorted bent 150 degrees geometry to two equivalent Co and two O atoms. Both Zr–Co bond lengths are 2.67 Å. There are one shorter (2.32 Å) and one longer (2.34 Å) Zr–O bond lengths. In the second Zr site, Zr is bonded in a distorted single-bond geometry to two equivalent Co and one O atom. Both Zr–Co bond lengths are 2.68 Å. The Zr–O bond length is 2.33 Å. In the third Zr site, Zr is bonded in a 3-coordinate geometry to two equivalent Co atoms. Both Zr–Co bond lengths are 2.63 Å. In the fourth Zr site, Zr is bonded in a distorted L-shaped geometry to three equivalent Co and two equivalent O atoms. There are two shorter (2.67 Å) and one longer (3.07 Å) Zr–Co bond lengths. Both Zr–O bond lengths are 2.31 Å. In the fifth Zr site, Zr is bonded in a distorted L-shaped geometry to three Co and two equivalent O atoms. There are two shorter (2.67 Å) and one longer (3.04 Å) Zr–Co bond lengths. Both Zr–O bond lengths are 2.30 Å. In the sixth Zr site, Zr is bonded in a distorted L-shaped geometry to two equivalent Co and two equivalent O atoms. Both Zr–Co bond lengths are 2.67 Å. Both Zr–O bond lengths are 2.31 Å. There are two inequivalent Co sites. In the first Co site, Co is bonded in a 6-coordinate geometry to eight Zr atoms. In the second Co site, Co is bonded in a 6-coordinate geometry to six Zr atoms. There are two inequivalent O sites. In the first O site, O is bonded to six Zr atoms to form a mixture of corner and edge-sharing OZr6 octahedra. The corner-sharing octahedral tilt angles are 35°. In the second O site, O is bonded to six Zr atoms to form a mixture of corner and edge-sharing OZr6 octahedra. The corner-sharing octahedral tilt angles are 35°. In the Zr6Co2O sheet, there are three inequivalent Zr sites. In the first Zr site, Zr is bonded in a distorted single-bond geometry to two equivalent Co and one O atom. Both Zr–Co bond lengths are 2.68 Å. The Zr–O bond length is 2.31 Å. In the second Zr site, Zr is bonded in a 3-coordinate geometry to two equivalent Co atoms. Both Zr–Co bond lengths are 2.63 Å. In the third Zr site, Zr is bonded in a distorted L-shaped geometry to two equivalent Co and two equivalent O atoms. Both Zr–Co bond lengths are 2.68 Å. Both Zr–O bond lengths are 2.31 Å. Co is bonded in a 6-coordinate geometry to six Zr atoms. O is bonded to six Zr atoms to form edge-sharing OZr6 octahedra.
DOI: 10.17188/1736987
title: Materials Data on TaCr3(CuS4)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