cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1305106
title: Materials Data on LiFeF4 by Materials Project

description: LiFeF4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Li1+ is bonded to four F1- atoms to form LiF4 tetrahedra that share corners with four equivalent FeF6 octahedra and an edgeedge with one FeF6 octahedra. The corner-sharing octahedra tilt angles range from 32–62°. There are a spread of Li–F bond distances ranging from 1.83–2.00 Å. Fe3+ is bonded to six F1- atoms to form FeF6 octahedra that share corners with four equivalent FeF6 octahedra, corners with four equivalent LiF4 tetrahedra, and an edgeedge with one LiF4 tetrahedra. The corner-sharing octahedral tilt angles are 44°. There are a spread of Fe–F bond distances ranging from 1.87–2.05 Å. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a bent 150 degrees geometry to one Li1+ and one Fe3+ atom. In the second F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Li1+ and one Fe3+ atom. In the third F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+ and two equivalent Fe3+ atoms.
DOI: 10.17188/1305107
title: Materials Data on Li3FeF6 by Materials Project

description: Li3FeF6 is Ilmenite-like structured and crystallizes in the trigonal P-31c space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six equivalent F1- atoms to form distorted LiF6 octahedra that share corners with three equivalent LiF6 octahedra, edges with three equivalent LiF6 octahedra, edges with three equivalent FeF6 octahedra, and a faceface with one LiF6 octahedra. The corner-sharing octahedral tilt angles are 57°. There are three shorter (1.97 Å) and three longer (2.15 Å) Li–F bond lengths. In the second Li1+ site, Li1+ is bonded to six equivalent F1- atoms to form LiF6 octahedra that share corners with six equivalent LiF6 octahedra, corners with six equivalent FeF6 octahedra, and faces with two equivalent LiF6 octahedra. The corner-sharing octahedra tilt angles range from 42–57°. All Li–F bond lengths are 2.11 Å. Fe3+ is bonded to six equivalent F1- atoms to form FeF6 octahedra that share corners with six equivalent LiF6 octahedra and edges with six equivalent LiF6 octahedra. The corner-sharing octahedral tilt angles are 42°. All Fe–F bond lengths are 1.97 Å. F1- is bonded to three Li1+ and one Fe3+ atom to form a mixture of corner and edge-sharing FLi3Fe trigonal pyramids.
DOI: 10.17188/1305108
title: Materials Data on CrFe2(PO4)3 by Materials Project

description: CrFe2(PO4)3 crystallizes in the trigonal R-3c space group. The structure is three-dimensional. Cr3+ is bonded to six equivalent O2- atoms to form distorted CrO6 octahedra that share corners with six equivalent PO4 tetrahedra and faces with two equivalent FeO6 octahedra. All Cr–O bond lengths are 2.08 Å. Fe3+ is bonded to six O2- atoms to form distorted FeO6 octahedra that share corners with six equivalent PO4 tetrahedra and a faceface with one CrO6 octahedra. There are three shorter (1.93 Å) and three longer (2.11 Å) Fe–O bond lengths. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent CrO6 octahedra and corners with four equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 30–54°. There is two shorter (1.52 Å) and two longer (1.57 Å) P–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Fe3+ and one P5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Cr3+, one Fe3+, and one P5+ atom.
DOI: 10.17188/1305109
title: Materials Data on LiFeF4 by Materials Project

description: LiFeF4 is zeta iron carbide-derived structured and crystallizes in the monoclinic Pc space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six F1- atoms to form distorted LiF6 octahedra that share corners with four equivalent LiF6 octahedra, corners with four FeF6 octahedra, and edges with two FeF6 octahedra. The corner-sharing octahedra tilt angles range from 48–58°. There are a spread of Li–F bond distances ranging from 2.04–2.30 Å. In the second Li1+ site, Li1+ is bonded to six F1- atoms to form distorted LiF6 octahedra that share corners with four equivalent LiF6 octahedra, corners with four FeF6 octahedra, and edges with two FeF6 octahedra. The corner-sharing octahedra tilt angles range from 47–59°. There are a spread of Li–F bond distances ranging from 2.02–2.39 Å. There are two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six F1- atoms to form FeF6 octahedra that share corners with four LiF6 octahedra, edges with two LiF6 octahedra, and edges with two equivalent FeF6 octahedra. The corner-sharing octahedra tilt angles range from 52–57°. There are a spread of Fe–F bond distances ranging from 1.90–2.02 Å. In the second Fe3+ site, Fe3+ is bonded to six F1- atoms to form FeF6 octahedra that share corners with four LiF6 octahedra, edges with two LiF6 octahedra, and edges with two equivalent FeF6 octahedra. The corner-sharing octahedra tilt angles range from 47–59°. There are a spread of Fe–F bond distances ranging from 1.88–2.05 Å. There are eight inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+ and two Fe3+ atoms. In the second F1- site, F1- is bonded in a trigonal planar geometry to two Li1+ and one Fe3+ atom. In the third F1- site, F1- is bonded in a 3-coordinate geometry to one Li1+ and two Fe3+ atoms. In the fourth F1- site, F1- is bonded in a distorted trigonal planar geometry to two Li1+ and one Fe3+ atom. In the fifth F1- site, F1- is bonded in a trigonal planar geometry to two Li1+ and one Fe3+ atom. In the sixth F1- site, F1- is bonded in a 3-coordinate geometry to one Li1+ and two Fe3+ atoms. In the seventh F1- site, F1- is bonded in a distorted trigonal planar geometry to two Li1+ and one Fe3+ atom. In the eighth F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+ and two Fe3+ atoms.
DOI: 10.17188/1305110
title: Materials Data on VO2 by Materials Project

description: VO2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. V4+ is bonded to five O2- atoms to form a mixture of distorted edge and corner-sharing VO5 trigonal bipyramids. There are a spread of V–O bond distances ranging from 1.71–1.96 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three equivalent V4+ atoms. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent V4+ atoms.
DOI: 10.17188/1305111
title: Materials Data on Li2Ti3MnO8 by Materials Project

description: Li2MnTi3O8 is Spinel-derived structured and crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three equivalent MnO6 octahedra and corners with nine equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 57–66°. There are three shorter (2.00 Å) and one longer (2.16 Å) Li–O bond lengths. In the second Li1+ site, Li1+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There is one shorter (1.82 Å) and three longer (1.94 Å) Li–O bond length. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with three equivalent LiO4 tetrahedra, an edgeedge with one MnO6 octahedra, and edges with four equivalent TiO6 octahedra. The corner-sharing octahedral tilt angles are 54°. There are a spread of Ti–O bond distances ranging from 1.96–2.03 Å. Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six equivalent TiO6 octahedra, corners with three equivalent LiO4 tetrahedra, and edges with three equivalent TiO6 octahedra. The corner-sharing octahedral tilt angles are 54°. There are three shorter (2.16 Å) and three longer (2.31 Å) Mn–O bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two equivalent Ti4+, and one Mn2+ atom. In the second O2- site, O2- is bonded to one Li1+, two equivalent Ti4+, and one Mn2+ atom to form distorted OLiTi2Mn tetrahedra that share corners with four OLiTi2Mn tetrahedra, a cornercorner with one OLiTi3 trigonal pyramid, edges with two equivalent OLiTi2Mn tetrahedra, and an edgeedge with one OLiTi3 trigonal pyramid. In the third O2- site, O2- is bonded to one Li1+ and three equivalent Ti4+ atoms to form a mixture of distorted corner and edge-sharing OLiTi3 trigonal pyramids. In the fourth O2- site, O2- is bonded to one Li1+ and three equivalent Ti4+ atoms to form distorted OLiTi3 tetrahedra that share corners with six equivalent OLiTi2Mn tetrahedra and corners with three equivalent OLiTi3 trigonal pyramids.
DOI: 10.17188/1305113
title: Materials Data on Ge2N2O by Materials Project

description: Ge2N2O crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are two inequivalent Ge4+ sites. In the first Ge4+ site, Ge4+ is bonded to three N3- and one O2- atom to form corner-sharing GeN3O tetrahedra. All Ge–N bond lengths are 1.87 Å. The Ge–O bond length is 1.78 Å. In the second Ge4+ site, Ge4+ is bonded to three N3- and one O2- atom to form corner-sharing GeN3O tetrahedra. There is two shorter (1.85 Å) and one longer (1.86 Å) Ge–N bond length. The Ge–O bond length is 1.80 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a trigonal non-coplanar geometry to three Ge4+ atoms. In the second N3- site, N3- is bonded in a distorted trigonal non-coplanar geometry to three Ge4+ atoms. O2- is bonded in a bent 120 degrees geometry to two Ge4+ atoms.
DOI: 10.17188/1305114
title: Materials Data on MgCr7(SO4)12 (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
DOI: 10.17188/1305115
title: Materials Data on Li3FeF6 by Materials Project

description: Li3FeF6 is pyrite-derived structured and 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 F1- atoms. There are three shorter (1.99 Å) and one longer (2.09 Å) Li–F bond lengths. In the second Li1+ site, Li1+ is bonded to six F1- atoms to form LiF6 octahedra that share corners with six equivalent FeF6 octahedra. The corner-sharing octahedra tilt angles range from 42–50°. There are a spread of Li–F bond distances ranging from 1.98–2.21 Å. Fe3+ is bonded to six F1- atoms to form FeF6 octahedra that share corners with six equivalent LiF6 octahedra. The corner-sharing octahedra tilt angles range from 42–50°. There is four shorter (1.95 Å) and two longer (1.98 Å) Fe–F bond length. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded to three Li1+ and one Fe3+ atom to form distorted corner-sharing FLi3Fe tetrahedra. In the second F1- site, F1- is bonded in a 3-coordinate geometry to two Li1+ and one Fe3+ atom. In the third F1- site, F1- is bonded in a 3-coordinate geometry to two Li1+ and one Fe3+ atom.
DOI: 10.17188/1305116
title: Materials Data on LiFeF3 by Materials Project

description: LiFeF3 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Li1+ is bonded in a 4-coordinate geometry to four F1- atoms. There are a spread of Li–F bond distances ranging from 1.86–2.04 Å. Fe2+ is bonded to five F1- atoms to form a mixture of edge and corner-sharing FeF5 trigonal bipyramids. There are a spread of Fe–F bond distances ranging from 2.01–2.13 Å. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a 3-coordinate geometry to two equivalent Li1+ and one Fe2+ atom. In the second F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+ and two equivalent Fe2+ atoms. In the third F1- site, F1- is bonded in a 3-coordinate geometry to one Li1+ and two equivalent Fe2+ atoms.
DOI: 10.17188/1305118
title: Materials Data on Li3Fe4(OF3)3 (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
DOI: 10.17188/1305119
title: Materials Data on VOF2 (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
DOI: 10.17188/1305120
title: Materials Data on Li2VP2O7 (SG: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: 10.17188/1305121
title: Materials Data on Li32Ti13Cr3O48 (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
DOI: 10.17188/1305122
title: Materials Data on Ti3CrNi2(PO4)6 by Materials Project

description: Ti3CrNi2(PO4)6 crystallizes in the trigonal R3 space group. The structure is three-dimensional. there are three inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six PO4 tetrahedra and a faceface with one NiO6 octahedra. There is three shorter (1.91 Å) and three longer (2.06 Å) Ti–O bond length. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six PO4 tetrahedra. There is three shorter (1.91 Å) and three longer (2.05 Å) Ti–O bond length. In the third Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six PO4 tetrahedra. There is three shorter (1.89 Å) and three longer (2.06 Å) Ti–O bond length. Cr2+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six PO4 tetrahedra and a faceface with one NiO6 octahedra. There is three shorter (1.95 Å) and three longer (2.03 Å) Cr–O bond length. There are two inequivalent Ni2+ sites. In the first Ni2+ site, Ni2+ is bonded to six O2- atoms to form distorted NiO6 octahedra that share corners with six PO4 tetrahedra, a faceface with one TiO6 octahedra, and a faceface with one CrO6 octahedra. All Ni–O bond lengths are 2.16 Å. In the second Ni2+ site, Ni2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.17 Å) and three longer (2.18 Å) Ni–O bond lengths. 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 CrO6 octahedra, a cornercorner with one NiO6 octahedra, and corners with three TiO6 octahedra. The corner-sharing octahedra tilt angles range from 26–49°. There are a spread of P–O bond distances ranging from 1.54–1.56 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one CrO6 octahedra, a cornercorner with one NiO6 octahedra, and corners with three TiO6 octahedra. The corner-sharing octahedra tilt angles range from 26–50°. There are a spread of P–O bond distances ranging from 1.51–1.57 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one P5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Ti4+, one Ni2+, and one P5+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Cr2+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Ti4+, one Ni2+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Cr2+, one Ni2+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Ti4+, one Ni2+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one P5+ atom.
DOI: 10.17188/1305123
title: Materials Data on MnOF by Materials Project

description: MnOF is zeta iron carbide-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Mn3+ sites. In the first Mn3+ site, Mn3+ is bonded to four O2- and two equivalent F1- atoms to form MnO4F2 octahedra that share corners with eight equivalent MnO3F3 octahedra and edges with two equivalent MnO2F4 octahedra. The corner-sharing octahedra tilt angles range from 47–54°. There are two shorter (1.95 Å) and two longer (2.11 Å) Mn–O bond lengths. Both Mn–F bond lengths are 2.15 Å. In the second Mn3+ site, Mn3+ is bonded to two equivalent O2- and four F1- atoms to form MnO2F4 octahedra that share corners with eight equivalent MnO3F3 octahedra and edges with two equivalent MnO4F2 octahedra. The corner-sharing octahedra tilt angles range from 46–53°. Both Mn–O bond lengths are 1.94 Å. There are two shorter (1.92 Å) and two longer (2.14 Å) Mn–F bond lengths. In the third Mn3+ site, Mn3+ is bonded to three O2- and three F1- atoms to form MnO3F3 octahedra that share corners with eight MnO4F2 octahedra and edges with two equivalent MnO3F3 octahedra. The corner-sharing octahedra tilt angles range from 46–54°. There are a spread of Mn–O bond distances ranging from 1.96–1.99 Å. There are one shorter (2.02 Å) and two longer (2.10 Å) Mn–F bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to three Mn3+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn3+ atoms. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a 3-coordinate geometry to three Mn3+ atoms. In the second F1- site, F1- is bonded in a 3-coordinate geometry to three Mn3+ atoms.
DOI: 10.17188/1305124
title: Materials Data on U2AlCu3 by Materials Project

description: U2Cu3Al crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. U is bonded in a 10-coordinate geometry to one U and nine equivalent Cu atoms. The U–U bond length is 2.52 Å. There are three shorter (2.98 Å) and six longer (3.00 Å) U–Cu bond lengths. Cu is bonded in a 12-coordinate geometry to six equivalent U, four equivalent Cu, and two equivalent Al atoms. There are two shorter (2.59 Å) and two longer (2.86 Å) Cu–Cu bond lengths. Both Cu–Al bond lengths are 2.53 Å. Al is bonded in a 12-coordinate geometry to six equivalent Cu atoms.
DOI: 10.17188/1305125
title: Materials Data on V3(O2F)2 by Materials Project

description: V3(O2F)2 is zeta iron carbide-derived structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are six inequivalent V+3.33+ sites. In the first V+3.33+ site, V+3.33+ is bonded to four O2- and two F1- atoms to form a mixture of corner and edge-sharing VO4F2 octahedra. The corner-sharing octahedra tilt angles range from 39–56°. There is two shorter (1.90 Å) and two longer (1.91 Å) V–O bond length. Both V–F bond lengths are 2.14 Å. In the second V+3.33+ site, V+3.33+ is bonded to four O2- and two equivalent F1- atoms to form a mixture of corner and edge-sharing VO4F2 octahedra. The corner-sharing octahedra tilt angles range from 39–56°. There are a spread of V–O bond distances ranging from 2.00–2.02 Å. Both V–F bond lengths are 2.02 Å. In the third V+3.33+ site, V+3.33+ is bonded to four O2- and two F1- atoms to form a mixture of corner and edge-sharing VO4F2 octahedra. The corner-sharing octahedra tilt angles range from 46–55°. There are two shorter (1.98 Å) and two longer (2.03 Å) V–O bond lengths. Both V–F bond lengths are 2.10 Å. In the fourth V+3.33+ site, V+3.33+ is bonded to four O2- and two equivalent F1- atoms to form a mixture of corner and edge-sharing VO4F2 octahedra. The corner-sharing octahedra tilt angles range from 46–56°. There are two shorter (1.99 Å) and two longer (2.02 Å) V–O bond lengths. Both V–F bond lengths are 2.10 Å. In the fifth V+3.33+ site, V+3.33+ is bonded to four O2- and two F1- atoms to form a mixture of corner and edge-sharing VO4F2 octahedra. The corner-sharing octahedra tilt angles range from 39–55°. There are two shorter (2.00 Å) and two longer (2.01 Å) V–O bond lengths. Both V–F bond lengths are 2.02 Å. In the sixth V+3.33+ site, V+3.33+ is bonded to four O2- and two equivalent F1- atoms to form a mixture of corner and edge-sharing VO4F2 octahedra. The corner-sharing octahedra tilt angles range from 39–56°. All V–O bond lengths are 1.90 Å. Both V–F bond lengths are 2.13 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to three V+3.33+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to three V+3.33+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to three V+3.33+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to three V+3.33+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to three V+3.33+ atoms. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to three V+3.33+ atoms. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal planar geometry to three V+3.33+ atoms. In the second F1- site, F1- is bonded in a distorted trigonal planar geometry to three V+3.33+ atoms. In the third F1- site, F1- is bonded in a distorted trigonal planar geometry to three V+3.33+ atoms.
DOI: 10.17188/1305126
title: Materials Data on V2O3F (SG:38) 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: 10.17188/1305127
title: Materials Data on V2OF5 (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
DOI: 10.17188/1305128
title: Materials Data on TmCrO3 (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: 10.17188/1305129
title: Materials Data on Co6OF11 (SG:38) 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