cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1307651
title: Materials Data on LiMnP2O7 by Materials Project

description: LiMnP2O7 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.98–2.68 Å. Mn3+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Mn–O bond distances ranging from 1.90–2.65 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent MnO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 33–70°. There are a spread of P–O bond distances ranging from 1.51–1.61 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent MnO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 40–60°. There are a spread of P–O bond distances ranging from 1.51–1.59 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Mn3+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Li1+, one Mn3+, and one P5+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Mn3+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Mn3+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Mn3+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Mn3+, and one P5+ atom.
DOI: 10.17188/1307652
title: Materials Data on Li3MnNb4O12 (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: 10.17188/1307659
title: Materials Data on Ca2CrO4 (SG:33) by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1307661
title: Materials Data on LiFeP(H6O5)2 by Materials Project

description: LiFeP(H6O5)2 crystallizes in the orthorhombic Pmn2_1 space group. The structure is three-dimensional. Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are two shorter (2.07 Å) and two longer (2.51 Å) Li–O bond lengths. Fe2+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Fe–O bond distances ranging from 2.11–2.25 Å. P5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. There are seven inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.68 Å) H–O bond length. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the third H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.63 Å) H–O bond length. In the fourth H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.63 Å) H–O bond length. In the fifth H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.66 Å) H–O bond length. In the sixth H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.56 Å) H–O bond length. In the seventh H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.60 Å) H–O bond length. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to one Fe2+ and two equivalent H1+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Fe2+ and two H1+ atoms. In the third O2- site, O2- is bonded to one P5+ and three H1+ atoms to form distorted corner-sharing OPH3 tetrahedra. In the fourth O2- site, O2- is bonded in a distorted water-like geometry to one Li1+, one Fe2+, and two H1+ atoms. In the fifth O2- site, O2- is bonded in a distorted water-like geometry to one Li1+, one Fe2+, and two H1+ atoms. In the sixth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one P5+ and two equivalent H1+ atoms. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to one P5+ and three H1+ atoms.
DOI: 10.17188/1307662
title: Materials Data on Co2OF3 by Materials Project

description: Co2OF3 is Hydrophilite-derived structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are five inequivalent Co+2.50+ sites. In the first Co+2.50+ site, Co+2.50+ is bonded to two equivalent O2- and four F1- atoms to form a mixture of edge and corner-sharing CoO2F4 octahedra. The corner-sharing octahedra tilt angles range from 42–52°. Both Co–O bond lengths are 1.95 Å. There are a spread of Co–F bond distances ranging from 2.03–2.11 Å. In the second Co+2.50+ site, Co+2.50+ is bonded to one O2- and five F1- atoms to form a mixture of edge and corner-sharing CoOF5 octahedra. The corner-sharing octahedra tilt angles range from 49–58°. The Co–O bond length is 1.89 Å. There are a spread of Co–F bond distances ranging from 2.04–2.10 Å. In the third Co+2.50+ site, Co+2.50+ is bonded to two equivalent O2- and four F1- atoms to form CoO2F4 octahedra that share corners with eight CoO2F4 octahedra and edges with two equivalent CoOF5 octahedra. The corner-sharing octahedra tilt angles range from 42–50°. Both Co–O bond lengths are 1.87 Å. There are two shorter (2.07 Å) and two longer (2.09 Å) Co–F bond lengths. In the fourth Co+2.50+ site, Co+2.50+ is bonded to one O2- and five F1- atoms to form a mixture of edge and corner-sharing CoOF5 octahedra. The corner-sharing octahedra tilt angles range from 48–58°. The Co–O bond length is 1.82 Å. There are a spread of Co–F bond distances ranging from 2.04–2.07 Å. In the fifth Co+2.50+ site, Co+2.50+ is bonded to two equivalent O2- and four F1- atoms to form CoO2F4 octahedra that share corners with eight CoO2F4 octahedra and edges with two equivalent CoOF5 octahedra. The corner-sharing octahedra tilt angles range from 46–53°. Both Co–O bond lengths are 2.05 Å. There are two shorter (2.02 Å) and two longer (2.10 Å) Co–F bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to three Co+2.50+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to three Co+2.50+ atoms. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal planar geometry to three Co+2.50+ atoms. In the second F1- site, F1- is bonded in a trigonal planar geometry to three Co+2.50+ atoms. In the third F1- site, F1- is bonded in a distorted trigonal planar geometry to three Co+2.50+ atoms. In the fourth F1- site, F1- is bonded in a 3-coordinate geometry to three Co+2.50+ atoms. In the fifth F1- site, F1- is bonded in a distorted trigonal planar geometry to three Co+2.50+ atoms.
DOI: 10.17188/1307663
title: Materials Data on Mn3VTe2(PO4)6 by Materials Project

description: VMn3Te2(PO4)6 crystallizes in the trigonal R3 space group. The structure is three-dimensional. V4+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six PO4 tetrahedra. There is three shorter (1.97 Å) and three longer (1.98 Å) V–O bond length. There are three inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.00 Å) and three longer (2.34 Å) Mn–O bond lengths. In the second Mn2+ site, Mn2+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share corners with six PO4 tetrahedra. There are three shorter (2.15 Å) and three longer (2.37 Å) Mn–O bond lengths. In the third Mn2+ site, Mn2+ is bonded to six O2- atoms to form distorted MnO6 pentagonal pyramids that share corners with six PO4 tetrahedra. There are three shorter (2.04 Å) and three longer (2.27 Å) Mn–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 VO6 octahedra, a cornercorner with one MnO6 octahedra, and a cornercorner with one MnO6 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 24–56°. There are a spread of P–O bond distances ranging from 1.49–1.66 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one VO6 octahedra, a cornercorner with one MnO6 octahedra, and a cornercorner with one MnO6 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 34–43°. There are a spread of P–O bond distances ranging from 1.51–1.62 Å. There are two inequivalent Te4+ sites. In the first Te4+ site, Te4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.00 Å) and three longer (2.70 Å) Te–O bond lengths. In the second Te4+ site, Te4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.08 Å) and three longer (2.40 Å) Te–O bond lengths. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Mn2+ and one P5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Mn2+, one P5+, and one Te4+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one Mn2+, one P5+, and one Te4+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one V4+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mn2+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one V4+, one P5+, and one Te4+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Mn2+, one P5+, and one Te4+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mn2+ and one P5+ atom.
DOI: 10.17188/1307664
title: Materials Data on V6O5F19 (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: 10.17188/1307668
title: Materials Data on Ti3MnO8 by Materials Project

description: Ti3MnO8 is beta Vanadium nitride-derived structured and crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent MnO6 octahedra, an edgeedge with one MnO6 octahedra, and edges with four equivalent TiO6 octahedra. The corner-sharing octahedral tilt angles are 50°. There are a spread of Ti–O bond distances ranging from 1.96–2.01 Å. Mn4+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six equivalent TiO6 octahedra and edges with three equivalent TiO6 octahedra. The corner-sharing octahedral tilt angles are 50°. There is three shorter (1.90 Å) and three longer (1.98 Å) Mn–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Ti4+ and one Mn4+ atom. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Ti4+ and one Mn4+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to three equivalent Ti4+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three equivalent Ti4+ atoms.
DOI: 10.17188/1307669
title: Materials Data on LiVF3 by Materials Project

description: LiVF3 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four F1- atoms to form LiF4 tetrahedra that share corners with seven VF6 octahedra and corners with two equivalent LiF4 tetrahedra. The corner-sharing octahedra tilt angles range from 54–67°. There are a spread of Li–F bond distances ranging from 1.89–2.02 Å. In the second Li1+ site, Li1+ is bonded to four F1- atoms to form LiF4 tetrahedra that share corners with five VF6 octahedra, corners with two equivalent LiF4 tetrahedra, and an edgeedge with one VF6 octahedra. The corner-sharing octahedra tilt angles range from 26–69°. There are a spread of Li–F bond distances ranging from 1.83–1.99 Å. There are two inequivalent V2+ sites. In the first V2+ site, V2+ is bonded to six F1- atoms to form VF6 octahedra that share corners with six LiF4 tetrahedra, edges with three equivalent VF6 octahedra, and an edgeedge with one LiF4 tetrahedra. There are a spread of V–F bond distances ranging from 2.07–2.25 Å. In the second V2+ site, V2+ is bonded to six F1- atoms to form VF6 octahedra that share corners with six LiF4 tetrahedra and edges with five VF6 octahedra. There are a spread of V–F bond distances ranging from 2.06–2.20 Å. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded in a trigonal planar geometry to two equivalent Li1+ and one V2+ atom. In the second F1- site, F1- is bonded to one Li1+ and three V2+ atoms to form a mixture of distorted edge and corner-sharing FLiV3 tetrahedra. In the third F1- site, F1- is bonded in a trigonal planar geometry to one Li1+ and two V2+ atoms. In the fourth F1- site, F1- is bonded to one Li1+ and three V2+ atoms to form a mixture of distorted edge and corner-sharing FLiV3 tetrahedra. In the fifth F1- site, F1- is bonded in a distorted T-shaped geometry to one Li1+ and two V2+ atoms. In the sixth F1- site, F1- is bonded in a distorted trigonal planar geometry to two equivalent Li1+ and one V2+ atom.
DOI: 10.17188/1307670
title: Materials Data on Mn2O3F by Materials Project

description: Mn2O3F is Hydrophilite-derived structured and crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are three inequivalent Mn+3.50+ sites. In the first Mn+3.50+ site, Mn+3.50+ is bonded to four O2- and two F1- atoms to form a mixture of edge and corner-sharing MnO4F2 octahedra. The corner-sharing octahedra tilt angles range from 46–51°. There is one shorter (1.95 Å) and three longer (1.96 Å) Mn–O bond length. Both Mn–F bond lengths are 2.08 Å. In the second Mn+3.50+ site, Mn+3.50+ is bonded to four equivalent O2- and two F1- atoms to form MnO4F2 octahedra that share corners with eight equivalent MnO4F2 octahedra and edges with two equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 46–51°. All Mn–O bond lengths are 1.93 Å. There is one shorter (1.88 Å) and one longer (1.89 Å) Mn–F bond length. In the third Mn+3.50+ site, Mn+3.50+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 50–51°. There are a spread of Mn–O bond distances ranging from 1.94–2.11 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.50+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.50+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.50+ atoms. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a 3-coordinate geometry to three Mn+3.50+ atoms. In the second F1- site, F1- is bonded in a 3-coordinate geometry to three Mn+3.50+ atoms.
DOI: 10.17188/1307671
title: Materials Data on Li2MnSiO4 by Materials Project

description: Li2MnSiO4 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 to four O2- atoms to form LiO4 trigonal pyramids that share corners with two equivalent LiO4 tetrahedra, corners with four equivalent SiO4 tetrahedra, corners with two equivalent MnO5 trigonal bipyramids, corners with two equivalent LiO4 trigonal pyramids, an edgeedge with one LiO4 tetrahedra, and an edgeedge with one MnO5 trigonal bipyramid. There are a spread of Li–O bond distances ranging from 1.99–2.07 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four equivalent SiO4 tetrahedra, corners with five equivalent MnO5 trigonal bipyramids, corners with two equivalent LiO4 trigonal pyramids, and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Li–O bond distances ranging from 1.97–2.11 Å. Mn2+ is bonded to five O2- atoms to form distorted MnO5 trigonal bipyramids that share a cornercorner with one SiO4 tetrahedra, corners with five equivalent LiO4 tetrahedra, corners with two equivalent MnO5 trigonal bipyramids, corners with two equivalent LiO4 trigonal pyramids, edges with two equivalent SiO4 tetrahedra, and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Mn–O bond distances ranging from 2.04–2.44 Å. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four equivalent LiO4 tetrahedra, a cornercorner with one MnO5 trigonal bipyramid, corners with four equivalent LiO4 trigonal pyramids, and edges with two equivalent MnO5 trigonal bipyramids. There are a spread of Si–O bond distances ranging from 1.64–1.70 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to three Li1+, one Mn2+, and one Si4+ atom to form distorted OLi3MnSi trigonal bipyramids that share corners with two equivalent OLi3MnSi trigonal bipyramids, corners with eight OLi2MnSi trigonal pyramids, and edges with three OLi2MnSi trigonal pyramids. In the second O2- site, O2- is bonded to two Li1+, one Mn2+, and one Si4+ atom to form distorted OLi2MnSi trigonal pyramids that share corners with five equivalent OLi3MnSi trigonal bipyramids, corners with six OLi2MnSi trigonal pyramids, and an edgeedge with one OLiMn2Si trigonal pyramid. In the third O2- site, O2- is bonded to two Li1+, one Mn2+, and one Si4+ atom to form distorted OLi2MnSi trigonal pyramids that share a cornercorner with one OLi3MnSi trigonal bipyramid, corners with eight OLi2MnSi trigonal pyramids, and edges with two equivalent OLi3MnSi trigonal bipyramids. In the fourth O2- site, O2- is bonded to one Li1+, two equivalent Mn2+, and one Si4+ atom to form distorted OLiMn2Si trigonal pyramids that share corners with two equivalent OLi3MnSi trigonal bipyramids, corners with eight OLi2MnSi trigonal pyramids, an edgeedge with one OLi3MnSi trigonal bipyramid, and an edgeedge with one OLi2MnSi trigonal pyramid.
DOI: 10.17188/1307673
title: Materials Data on Mn4O7F by Materials Project

description: Mn4O7F is zeta iron carbide-derived structured and crystallizes in the monoclinic Pc space group. The structure is three-dimensional. there are four inequivalent Mn+3.75+ sites. In the first Mn+3.75+ site, Mn+3.75+ is bonded to five O2- and one F1- atom to form a mixture of corner and edge-sharing MnO5F octahedra. The corner-sharing octahedra tilt angles range from 48–56°. There are a spread of Mn–O bond distances ranging from 1.94–1.99 Å. The Mn–F bond length is 2.15 Å. In the second Mn+3.75+ site, Mn+3.75+ is bonded to five O2- and one F1- atom to form a mixture of corner and edge-sharing MnO5F octahedra. The corner-sharing octahedra tilt angles range from 48–55°. There are a spread of Mn–O bond distances ranging from 1.89–2.00 Å. The Mn–F bond length is 2.04 Å. In the third Mn+3.75+ site, Mn+3.75+ is bonded to five O2- and one F1- atom to form a mixture of corner and edge-sharing MnO5F octahedra. The corner-sharing octahedra tilt angles range from 48–55°. There are a spread of Mn–O bond distances ranging from 1.88–1.96 Å. The Mn–F bond length is 2.02 Å. In the fourth Mn+3.75+ site, Mn+3.75+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with eight MnO5F octahedra and edges with two equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 50–56°. There are a spread of Mn–O bond distances ranging from 1.93–1.99 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.75+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.75+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.75+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.75+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.75+ atoms. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.75+ atoms. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.75+ atoms. F1- is bonded in a 3-coordinate geometry to three Mn+3.75+ atoms.
DOI: 10.17188/1307674
title: Materials Data on Li2Fe3CuO8 (SG:2) by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1307675
title: Materials Data on V6O7F5 (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: 10.17188/1307676
title: Materials Data on Na4WO4 (SG:87) 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: 10.17188/1307677
title: Materials Data on V3(O2F)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: 10.17188/1307678
title: Materials Data on VO2F (SG:2) by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1307679
title: Materials Data on FeOF (SG: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: 10.17188/1307680
title: Materials Data on FeOF (SG:10) 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