cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1268396
title: Materials Data on PH10C2NO4 by Materials Project

description: (CH3)2NH2H2PO4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional and consists of four dimethylazanium molecules and one H2PO4 framework. In the H2PO4 framework, P5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.53–1.60 Å. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a linear geometry to two equivalent O2- atoms. Both H–O bond lengths are 1.20 Å. In the second H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.61 Å) H–O bond length. In the third H1+ site, H1+ is bonded in a linear geometry to two equivalent O2- atoms. Both H–O bond lengths are 1.21 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one P5+ and one H1+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one P5+ and one H1+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one P5+ and one H1+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one P5+ and one H1+ atom.
DOI: 10.17188/1268397
title: Materials Data on Ni3H12C10NO6 (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: 10.17188/1268398
title: Materials Data on SbH18C3(NCl2)3 by Materials Project

description: (CH3NH3)6(SbCl5)2Cl2 crystallizes in the monoclinic P2_1/c space group. The structure is one-dimensional and consists of four hydrochloric acid molecules; twelve methylammonium molecules; and two SbCl5 ribbons oriented in the (0, 1, 0) direction. In each SbCl5 ribbon, Sb3- is bonded to six Cl1- atoms to form corner-sharing SbCl6 octahedra. The corner-sharing octahedral tilt angles are 24°. There are a spread of Sb–Cl bond distances ranging from 2.51–2.96 Å. There are five inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb3- atom. In the second Cl1- site, Cl1- is bonded in a bent 150 degrees geometry to two equivalent Sb3- atoms. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb3- atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb3- atom. In the fifth Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb3- atom.
DOI: 10.17188/1268399
title: Materials Data on V3H6CNO7 by Materials Project

description: V3O7CH3NH3 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of four methylammonium molecules and one V3O7 sheet oriented in the (1, 0, 0) direction. In the V3O7 sheet, there are three inequivalent V5+ sites. In the first V5+ site, V5+ is bonded to four O2- atoms to form corner-sharing VO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.64–1.84 Å. In the second V5+ site, V5+ is bonded to five O2- atoms to form distorted VO5 trigonal bipyramids that share corners with three equivalent VO4 tetrahedra and edges with two equivalent VO5 trigonal bipyramids. There are a spread of V–O bond distances ranging from 1.65–2.02 Å. In the third V5+ site, V5+ is bonded to five O2- atoms to form distorted VO5 trigonal bipyramids that share corners with two equivalent VO4 tetrahedra, corners with two equivalent VO5 trigonal bipyramids, and edges with two equivalent VO5 trigonal bipyramids. There are a spread of V–O bond distances ranging from 1.65–2.04 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three V5+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to three V5+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to three V5+ atoms. In the fourth O2- site, O2- is bonded in a single-bond geometry to one V5+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to two V5+ atoms. In the sixth O2- site, O2- is bonded in a single-bond geometry to one V5+ atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to one V5+ atom.
DOI: 10.17188/1268400
title: Materials Data on TlHCO2 by Materials Project

description: TlCHO2 crystallizes in the orthorhombic Pnna space group. The structure is three-dimensional. Tl1+ is bonded in a distorted rectangular see-saw-like geometry to four equivalent O2- atoms. There are two shorter (2.66 Å) and two longer (2.85 Å) Tl–O bond lengths. C2+ is bonded in a trigonal planar geometry to one H1+ and two equivalent O2- atoms. The C–H bond length is 1.11 Å. Both C–O bond lengths are 1.27 Å. H1+ is bonded in a single-bond geometry to one C2+ atom. O2- is bonded in a distorted single-bond geometry to two equivalent Tl1+ and one C2+ atom.
DOI: 10.17188/1268401
title: Materials Data on ZrCuH8C2NCl6 by Materials Project

description: ZrCuCl6(CH3)2NH2 crystallizes in the monoclinic P2_1/c space group. The structure is one-dimensional and consists of four dimethylazanium molecules and two ZrCuCl6 ribbons oriented in the (0, 0, 1) direction. In each ZrCuCl6 ribbon, Zr4+ is bonded to six Cl1- atoms to form ZrCl6 octahedra that share edges with two equivalent CuCl4 tetrahedra. There are a spread of Zr–Cl bond distances ranging from 2.41–2.57 Å. Cu1+ is bonded to four Cl1- atoms to form CuCl4 tetrahedra that share edges with two equivalent ZrCl6 octahedra. There are a spread of Cu–Cl bond distances ranging from 2.28–2.37 Å. There are six inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Zr4+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Zr4+ atom. In the third Cl1- site, Cl1- is bonded in a distorted L-shaped geometry to one Zr4+ and one Cu1+ atom. In the fourth Cl1- site, Cl1- is bonded in an L-shaped geometry to one Zr4+ and one Cu1+ atom. In the fifth Cl1- site, Cl1- is bonded in an L-shaped geometry to one Zr4+ and one Cu1+ atom. In the sixth Cl1- site, Cl1- is bonded in an L-shaped geometry to one Zr4+ and one Cu1+ atom.
DOI: 10.17188/1268402
title: Materials Data on B6H21C5N2O by Materials Project

description: (BH)6(CH3)2NH2C3NH7O crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of twelve boranediylradical molecules; two dimethylazanium molecules; and two n,n-dimethylformamide molecules.
DOI: 10.17188/1268403
title: Materials Data on LaMgI5 (SG:9) 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: 10.17188/1268404
title: Materials Data on CdH8C2NCl3 by Materials Project

description: CdCl3(CH3)2NH2 crystallizes in the monoclinic P2_1/c space group. The structure is one-dimensional and consists of four dimethylazanium molecules and two CdCl3 ribbons oriented in the (1, 0, 0) direction. In each CdCl3 ribbon, Cd2+ is bonded to six Cl1- atoms to form face-sharing CdCl6 octahedra. There are a spread of Cd–Cl bond distances ranging from 2.62–2.76 Å. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted L-shaped geometry to two equivalent Cd2+ atoms. In the second Cl1- site, Cl1- is bonded in an L-shaped geometry to two equivalent Cd2+ atoms. In the third Cl1- site, Cl1- is bonded in a distorted L-shaped geometry to two equivalent Cd2+ atoms.
DOI: 10.17188/1268405
title: Materials Data on Mo2H26C8N2O5F6 (SG:29) 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: 10.17188/1268406
title: Materials Data on MnH12C2(NCl2)2 by Materials Project

description: (CH3NH3)2MnCl4 crystallizes in the tetragonal P4_2/ncm space group. The structure is two-dimensional and consists of eight methylammonium molecules and two MnCl4 sheets oriented in the (0, 0, 1) direction. In each MnCl4 sheet, Mn2+ is bonded to six Cl1- atoms to form corner-sharing MnCl6 octahedra. The corner-sharing octahedra tilt angles range from 0–20°. There are a spread of Mn–Cl bond distances ranging from 2.49–2.61 Å. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a linear geometry to two equivalent Mn2+ atoms. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Mn2+ atom. In the third Cl1- site, Cl1- is bonded in a bent 150 degrees geometry to two equivalent Mn2+ atoms.
DOI: 10.17188/1268407
title: Materials Data on MnH9CNCl3O2 (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: 10.17188/1268408
title: Materials Data on NiH12C4(N2O3)2 (SG:164) 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: 10.17188/1268409
title: Materials Data on FeH12C2N2F5 (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: 10.17188/1268410
title: Materials Data on La5MgRe3O16 by Materials Project

description: La5Re3MgO16 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six ReO6 octahedra. The corner-sharing octahedra tilt angles range from 22–32°. There are a spread of Mg–O bond distances ranging from 2.08–2.14 Å. There are three inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.44–2.93 Å. In the second La3+ site, La3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of La–O bond distances ranging from 2.43–2.59 Å. In the third La3+ site, La3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.41–2.60 Å. There are two inequivalent Re5+ sites. In the first Re5+ site, Re5+ is bonded to six O2- atoms to form ReO6 octahedra that share a cornercorner with one MgO6 octahedra and an edgeedge with one ReO6 octahedra. The corner-sharing octahedral tilt angles are 32°. There are a spread of Re–O bond distances ranging from 1.93–2.10 Å. In the second Re5+ site, Re5+ is bonded to six O2- atoms to form ReO6 octahedra that share corners with four equivalent MgO6 octahedra. The corner-sharing octahedra tilt angles range from 22–30°. There are a spread of Re–O bond distances ranging from 1.93–2.04 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one La3+ and two equivalent Re5+ atoms. In the second O2- site, O2- is bonded to three La3+ and one Re5+ atom to form corner-sharing OLa3Re tetrahedra. In the third O2- site, O2- is bonded to one Mg2+, two La3+, and one Re5+ atom to form distorted corner-sharing OLa2MgRe tetrahedra. In the fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two La3+ and one Re5+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to three La3+ and one Re5+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to three La3+ and one Re5+ atom. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to one Mg2+, two equivalent La3+, and one Re5+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to one Mg2+, two La3+, and one Re5+ atom.
DOI: 10.17188/1268411
title: Materials Data on SiH12C2(NF3)2 by Materials Project

description: (CH3NH3)2SiF6 crystallizes in the orthorhombic Pnnm space group. The structure is zero-dimensional and consists of four methylammonium molecules and two SiF6 clusters. In each SiF6 cluster, Si4+ is bonded in an octahedral geometry to six F1- atoms. All Si–F bond lengths are 1.72 Å. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Si4+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one Si4+ atom.
DOI: 10.17188/1268413
title: Materials Data on SrEu2Fe2O7 by Materials Project

description: SrEu2Fe2O7 crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. Sr2+ is bonded to twelve O2- atoms to form distorted SrO12 cuboctahedra that share corners with four equivalent SrO12 cuboctahedra, faces with four equivalent SrO12 cuboctahedra, and faces with eight equivalent FeO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.62–3.12 Å. Eu3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Eu–O bond distances ranging from 2.31–2.61 Å. Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with five equivalent FeO6 octahedra and faces with four equivalent SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 6–24°. There are a spread of Fe–O bond distances ranging from 1.97–2.14 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to three equivalent Eu3+ and one Fe3+ atom. In the second O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Sr2+, two equivalent Eu3+, and two equivalent Fe3+ atoms. In the third O2- site, O2- is bonded in a 6-coordinate geometry to four equivalent Sr2+ and two equivalent Fe3+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Sr2+, two equivalent Eu3+, and two equivalent Fe3+ atoms. In the fifth O2- site, O2- is bonded to two equivalent Sr2+, two equivalent Eu3+, and two equivalent Fe3+ atoms to form distorted edge-sharing OSr2Eu2Fe2 octahedra.
DOI: 10.17188/1268414
title: Materials Data on CuH12(C2N5)2 by Materials Project

description: CuN9N(CH3)4 crystallizes in the monoclinic P2_1/c space group. The structure is one-dimensional and consists of four tetramethylammonium molecules and two CuN9 ribbons oriented in the (1, 0, 0) direction. In each CuN9 ribbon, there are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded in a distorted square co-planar geometry to six N3- atoms. There are a spread of Cu–N bond distances ranging from 1.99–2.80 Å. In the second Cu2+ site, Cu2+ is bonded in a square co-planar geometry to four N3- atoms. There are two shorter (1.98 Å) and two longer (2.06 Å) Cu–N bond lengths. There are nine inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted L-shaped geometry to one Cu2+ and one N3- atom. The N–N bond length is 1.17 Å. In the second N3- site, N3- is bonded in a linear geometry to two N3- atoms. There is one shorter (1.18 Å) and one longer (1.20 Å) N–N bond length. In the third N3- site, N3- is bonded in a bent 120 degrees geometry to one Cu2+ and one N3- atom. The N–N bond length is 1.20 Å. In the fourth N3- site, N3- is bonded in a linear geometry to two N3- atoms. In the fifth N3- site, N3- is bonded in a distorted trigonal planar geometry to two Cu2+ and one N3- atom. The N–N bond length is 1.21 Å. In the sixth N3- site, N3- is bonded in a bent 120 degrees geometry to one Cu2+ and one N3- atom. In the seventh N3- site, N3- is bonded in a distorted single-bond geometry to one N3- atom. In the eighth N3- site, N3- is bonded in a linear geometry to two N3- atoms. The N–N bond length is 1.16 Å. In the ninth N3- site, N3- is bonded in a single-bond geometry to one N3- atom.
DOI: 10.17188/1268415
title: Materials Data on MnH10CNCl3O2 (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: 10.17188/1268416
title: Materials Data on NiH32C8S4(NO5)2 (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: 10.17188/1268417
title: Materials Data on MnH9C4NO6 (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: 10.17188/1268418
title: Materials Data on GaFe2Ni by Materials Project

description: Fe2NiGa is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Fe is bonded in a body-centered cubic geometry to four equivalent Ni and four equivalent Ga atoms. All Fe–Ni bond lengths are 2.50 Å. All Fe–Ga bond lengths are 2.50 Å. Ni is bonded in a distorted body-centered cubic geometry to eight equivalent Fe and six equivalent Ga atoms. All Ni–Ga bond lengths are 2.89 Å. Ga is bonded in a distorted body-centered cubic geometry to eight equivalent Fe and six equivalent Ni atoms.
DOI: 10.17188/1268421
title: Materials Data on Cu2Hg2SF6 by Materials Project

description: Hg2Cu2F6S crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Cu2+ is bonded to six equivalent F1- atoms to form CuF6 octahedra that share corners with six equivalent CuF6 octahedra and edges with six equivalent HgS2F6 hexagonal bipyramids. The corner-sharing octahedral tilt angles are 42°. All Cu–F bond lengths are 2.07 Å. Hg2+ is bonded to two equivalent S2- and six equivalent F1- atoms to form HgS2F6 hexagonal bipyramids that share edges with six equivalent HgS2F6 hexagonal bipyramids and edges with six equivalent CuF6 octahedra. Both Hg–S bond lengths are 2.36 Å. All Hg–F bond lengths are 2.77 Å. S2- is bonded to four equivalent Hg2+ atoms to form corner-sharing SHg4 tetrahedra. F1- is bonded in a 2-coordinate geometry to two equivalent Cu2+ and two equivalent Hg2+ atoms.
DOI: 10.17188/1268423
title: Materials Data on DyTiO3 by Materials Project

description: DyTiO3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Dy3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Dy–O bond distances ranging from 2.24–2.72 Å. Ti3+ is bonded to six O2- atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 36–40°. There are four shorter (2.05 Å) and two longer (2.06 Å) Ti–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Dy3+ and two equivalent Ti3+ atoms to form distorted corner-sharing ODy2Ti2 trigonal pyramids. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Dy3+ and two equivalent Ti3+ atoms.
DOI: 10.17188/1268424
title: Materials Data on RbBr3 by Materials Project

description: RbBr(Br)2 crystallizes in the tetragonal I4/mmm space group. The structure is two-dimensional and consists of two Br sheets oriented in the (0, 0, 1) direction and two RbBr sheets oriented in the (0, 0, 1) direction. In each Br sheet, Br is bonded in a distorted square co-planar geometry to four equivalent Br atoms. All Br–Br bond lengths are 3.17 Å. In each RbBr sheet, Rb is bonded in a square co-planar geometry to four equivalent Br atoms. All Rb–Br bond lengths are 3.17 Å. Br is bonded in a square co-planar geometry to four equivalent Rb atoms.
DOI: 10.17188/1268425
title: Materials Data on Xe by Materials Project

description: Xe is beta Polonium-like structured and crystallizes in the trigonal R-3m space group. The structure is zero-dimensional and consists of three xenon molecules. Xe is bonded in a 1-coordinate geometry to atoms.
DOI: 10.17188/1268426
title: Materials Data on Rb2SbAuS4 by Materials Project

description: Rb2AuSbS4 crystallizes in the orthorhombic Pbcm space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 9-coordinate geometry to nine S2- atoms. There are a spread of Rb–S bond distances ranging from 3.38–3.93 Å. In the second Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Rb–S bond distances ranging from 3.45–4.05 Å. Au3+ is bonded in a linear geometry to two equivalent S2- atoms. Both Au–S bond lengths are 2.31 Å. Sb3+ is bonded in a tetrahedral geometry to four S2- atoms. There are a spread of Sb–S bond distances ranging from 2.33–2.41 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 1-coordinate geometry to four Rb1+, one Au3+, and one Sb3+ atom. In the second S2- site, S2- is bonded to five Rb1+ and one Sb3+ atom to form distorted SRb5Sb octahedra that share corners with four equivalent SRb5Sb octahedra, corners with two equivalent SRb4Sb trigonal bipyramids, edges with four equivalent SRb5Sb octahedra, and edges with three equivalent SRb4Sb trigonal bipyramids. The corner-sharing octahedra tilt angles range from 10–21°. In the third S2- site, S2- is bonded to four Rb1+ and one Sb3+ atom to form distorted SRb4Sb trigonal bipyramids that share corners with two equivalent SRb5Sb octahedra, corners with two equivalent SRb4Sb trigonal bipyramids, edges with three equivalent SRb5Sb octahedra, and edges with two equivalent SRb4Sb trigonal bipyramids. The corner-sharing octahedra tilt angles range from 11–60°.
DOI: 10.17188/1268427
title: Materials Data on CaNi5 by Materials Project

description: CaNi5 crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. Ca is bonded in a 6-coordinate geometry to eighteen Ni atoms. There are six shorter (2.83 Å) and twelve longer (3.15 Å) Ca–Ni bond lengths. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded to four equivalent Ca and eight Ni atoms to form a mixture of face, edge, and corner-sharing NiCa4Ni8 cuboctahedra. There are four shorter (2.42 Å) and four longer (2.45 Å) Ni–Ni bond lengths. In the second Ni site, Ni is bonded in a 12-coordinate geometry to three equivalent Ca and six equivalent Ni atoms.
DOI: 10.17188/1268428
title: Materials Data on Mn12O7F17 (SG:1) 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