cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1308749
title: Materials Data on Mn4O7F (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: 10.17188/1308751
title: Materials Data on LiMn2(BO3)2 (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: 10.17188/1308752
title: Materials Data on SrCaI4 by Materials Project

description: SrCaI4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Sr2+ is bonded to seven I1- atoms to form distorted SrI7 pentagonal bipyramids that share corners with three equivalent CaI5 trigonal bipyramids, edges with three equivalent SrI7 pentagonal bipyramids, and edges with three equivalent CaI5 trigonal bipyramids. There are a spread of Sr–I bond distances ranging from 3.22–3.52 Å. Ca2+ is bonded to five I1- atoms to form distorted CaI5 trigonal bipyramids that share corners with three equivalent SrI7 pentagonal bipyramids, corners with two equivalent CaI5 trigonal bipyramids, and edges with three equivalent SrI7 pentagonal bipyramids. There are a spread of Ca–I bond distances ranging from 2.99–3.24 Å. There are four inequivalent I1- sites. In the first I1- site, I1- is bonded in a distorted trigonal planar geometry to two equivalent Sr2+ and one Ca2+ atom. In the second I1- site, I1- is bonded in a 3-coordinate geometry to two equivalent Sr2+ and one Ca2+ atom. In the third I1- site, I1- is bonded to two equivalent Sr2+ and two equivalent Ca2+ atoms to form distorted edge-sharing ISr2Ca2 trigonal pyramids. In the fourth I1- site, I1- is bonded in a water-like geometry to one Sr2+ and one Ca2+ atom.
DOI: 10.17188/1308753
title: Materials Data on LiSn2(PO4)3 by Materials Project

description: LiSn2P3O12 crystallizes in the orthorhombic P2_12_12 space group. The structure is three-dimensional. Li1+ is bonded in a distorted see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.94–2.02 Å. There are two inequivalent Sn4+ sites. In the first Sn4+ site, Sn4+ is bonded to six O2- atoms to form SnO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Sn–O bond distances ranging from 2.02–2.07 Å. In the second Sn4+ site, Sn4+ is bonded to six O2- atoms to form SnO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Sn–O bond distances ranging from 2.00–2.10 Å. There are four inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four SnO6 octahedra. The corner-sharing octahedra tilt angles range from 27–28°. There is two shorter (1.53 Å) and two longer (1.55 Å) P–O bond length. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four SnO6 octahedra. The corner-sharing octahedra tilt angles range from 10–43°. There are a spread of P–O bond distances ranging from 1.53–1.59 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four SnO6 octahedra. The corner-sharing octahedra tilt angles range from 26–36°. There is two shorter (1.52 Å) and two longer (1.57 Å) P–O bond length. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four SnO6 octahedra. The corner-sharing octahedra tilt angles range from 8–42°. There are a spread of P–O bond distances ranging from 1.52–1.56 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to one Sn4+ and one P5+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Sn4+ and one P5+ atom. In the third O2- site, O2- is bonded in a linear geometry to one Sn4+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Sn4+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Sn4+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Sn4+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Sn4+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Sn4+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a bent 150 degrees geometry to one Sn4+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sn4+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Sn4+ and one P5+ atom. In the twelfth O2- site, O2- is bonded in a bent 150 degrees geometry to one Sn4+ and one P5+ atom.
DOI: 10.17188/1308755
title: Materials Data on La3Nb8O24 by Materials Project

description: La3Nb8O24 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded to twelve O2- atoms to form LaO12 cuboctahedra that share corners with four equivalent LaO12 cuboctahedra, faces with two equivalent LaO12 cuboctahedra, and faces with eight NbO6 octahedra. There are a spread of La–O bond distances ranging from 2.66–2.82 Å. In the second La3+ site, La3+ is bonded to twelve O2- atoms to form LaO12 cuboctahedra that share corners with two equivalent LaO12 cuboctahedra, faces with three LaO12 cuboctahedra, and faces with eight NbO6 octahedra. There are a spread of La–O bond distances ranging from 2.66–2.82 Å. There are two inequivalent Nb+4.88+ sites. In the first Nb+4.88+ site, Nb+4.88+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six NbO6 octahedra and faces with three LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 2–17°. There are a spread of Nb–O bond distances ranging from 1.94–2.09 Å. In the second Nb+4.88+ site, Nb+4.88+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six NbO6 octahedra and faces with three LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–17°. There are a spread of Nb–O bond distances ranging from 1.94–2.09 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one La3+ and two equivalent Nb+4.88+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two La3+ and two equivalent Nb+4.88+ atoms. In the third O2- site, O2- is bonded in a linear geometry to two equivalent Nb+4.88+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one La3+ and two equivalent Nb+4.88+ atoms. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two La3+ and two equivalent Nb+4.88+ atoms. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to three La3+ and two Nb+4.88+ atoms. In the seventh O2- site, O2- is bonded in a linear geometry to two equivalent Nb+4.88+ atoms. In the eighth O2- site, O2- is bonded in a distorted T-shaped geometry to one La3+ and two Nb+4.88+ atoms. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent La3+ and two Nb+4.88+ atoms.
DOI: 10.17188/1308756
title: Materials Data on YTa3O9 by Materials Project

description: YTa3O9 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Y3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Y–O bond distances ranging from 2.37–2.69 Å. There are two inequivalent Ta5+ sites. In the first Ta5+ site, Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with two equivalent TaO6 octahedra, corners with two equivalent TaO7 pentagonal bipyramids, and edges with two equivalent TaO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 34°. There are a spread of Ta–O bond distances ranging from 1.98–2.01 Å. In the second Ta5+ site, Ta5+ is bonded to seven O2- atoms to form distorted TaO7 pentagonal bipyramids that share a cornercorner with one TaO6 octahedra, corners with two equivalent TaO7 pentagonal bipyramids, an edgeedge with one TaO6 octahedra, and edges with two equivalent TaO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 38°. There are a spread of Ta–O bond distances ranging from 1.95–2.24 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Ta5+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Y3+ and two equivalent Ta5+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Y3+ and two equivalent Ta5+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Y3+ and two equivalent Ta5+ atoms. In the fifth O2- site, O2- is bonded in a distorted linear geometry to one Y3+ and two equivalent Ta5+ atoms. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Y3+ and two Ta5+ atoms.
DOI: 10.17188/1308757
title: Materials Data on Sr(P3Pt2)2 by Materials Project

description: Sr(Pt2P3)2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Sr2+ is bonded to six Pt2- atoms to form distorted corner-sharing SrPt6 pentagonal pyramids. There are a spread of Sr–Pt bond distances ranging from 2.85–3.06 Å. There are three inequivalent Pt2- sites. In the first Pt2- site, Pt2- is bonded to six P1+ atoms to form corner-sharing PtP6 octahedra. The corner-sharing octahedra tilt angles range from 62–66°. There are two shorter (2.42 Å) and four longer (2.43 Å) Pt–P bond lengths. In the second Pt2- site, Pt2- is bonded to two equivalent Sr2+ and four P1+ atoms to form PtSr2P4 octahedra that share corners with ten PtP6 octahedra and edges with four PtSr2P4 octahedra. The corner-sharing octahedra tilt angles range from 22–109°. There are a spread of Pt–P bond distances ranging from 2.38–2.44 Å. In the third Pt2- site, Pt2- is bonded to two equivalent Sr2+ and four P1+ atoms to form PtSr2P4 octahedra that share corners with ten PtP6 octahedra and edges with four equivalent PtSr2P4 octahedra. The corner-sharing octahedra tilt angles range from 32–82°. There are two shorter (2.37 Å) and two longer (2.43 Å) Pt–P bond lengths. There are three inequivalent P1+ sites. In the first P1+ site, P1+ is bonded in a trigonal non-coplanar geometry to three Pt2- atoms. In the second P1+ site, P1+ is bonded in a trigonal non-coplanar geometry to three Pt2- atoms. In the third P1+ site, P1+ is bonded in a trigonal non-coplanar geometry to three Pt2- atoms.
DOI: 10.17188/1308760
title: Materials Data on LiV3OF11 by Materials Project

description: LiV2OF7VF4 crystallizes in the monoclinic Pc space group. The structure is two-dimensional and consists of one LiV2OF7 sheet oriented in the (0, 0, 1) direction and one VF4 sheet oriented in the (0, 0, 1) direction. In the LiV2OF7 sheet, Li1+ is bonded in a 6-coordinate geometry to two equivalent O2- and four F1- atoms. There are one shorter (2.32 Å) and one longer (2.44 Å) Li–O bond lengths. There are a spread of Li–F bond distances ranging from 1.89–2.18 Å. There are two inequivalent V4+ sites. In the first V4+ site, V4+ is bonded to two equivalent O2- and four F1- atoms to form distorted corner-sharing VO2F4 octahedra. The corner-sharing octahedra tilt angles range from 29–35°. There is one shorter (1.81 Å) and one longer (1.90 Å) V–O bond length. There are a spread of V–F bond distances ranging from 1.76–2.16 Å. In the second V4+ site, V4+ is bonded to six F1- atoms to form corner-sharing VF6 octahedra. The corner-sharing octahedra tilt angles range from 31–34°. There are a spread of V–F bond distances ranging from 1.77–1.97 Å. O2- is bonded in a 4-coordinate geometry to two equivalent Li1+ and two equivalent V4+ atoms. There are seven inequivalent F1- sites. In the first F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent V4+ atoms. In the second F1- site, F1- is bonded in a bent 150 degrees geometry to one Li1+ and one V4+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one V4+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one V4+ atom. In the fifth F1- site, F1- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Li1+ and one V4+ atom. In the sixth F1- site, F1- is bonded in a distorted T-shaped geometry to one Li1+ and two equivalent V4+ atoms. In the seventh F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent V4+ atoms. In the VF4 sheet, V4+ is bonded to six F1- atoms to form corner-sharing VF6 octahedra. The corner-sharing octahedral tilt angles are 32°. There are a spread of V–F bond distances ranging from 1.76–1.96 Å. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent V4+ atoms. In the second F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent V4+ atoms. In the third F1- site, F1- is bonded in a single-bond geometry to one V4+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one V4+ atom.
DOI: 10.17188/1308763
title: Materials Data on LiFe4(BO3)4 (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: 10.17188/1308765
title: Materials Data on LiFe2P2HO8 by Materials Project

description: LiFe2P2HO8 crystallizes in the monoclinic P2/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 O2- atoms. There are two shorter (2.16 Å) and two longer (2.69 Å) Li–O bond lengths. In the second Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are two shorter (1.99 Å) and two longer (2.48 Å) Li–O bond lengths. There are two inequivalent Fe2+ sites. In the first Fe2+ site, Fe2+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six PO4 tetrahedra and edges with three FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.10–2.23 Å. In the second Fe2+ site, Fe2+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six PO4 tetrahedra and edges with three FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.12–2.21 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 six FeO6 octahedra. The corner-sharing octahedra tilt angles range from 50–56°. There are a spread of P–O bond distances ranging from 1.54–1.59 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with six FeO6 octahedra. The corner-sharing octahedra tilt angles range from 47–54°. There are a spread of P–O bond distances ranging from 1.55–1.59 Å. H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.07 Å) and one longer (1.45 Å) H–O bond length. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two Fe2+ and one P5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Fe2+ and one P5+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+, two equivalent Fe2+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Fe2+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two equivalent Fe2+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to two Fe2+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one P5+, and one H1+ atom. In the eighth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one P5+, and one H1+ atom.
DOI: 10.17188/1308768
title: Materials Data on Fe3OF5 by Materials Project

description: Fe3OF5 is zeta iron carbide-derived structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are four inequivalent Fe+2.33+ sites. In the first Fe+2.33+ site, Fe+2.33+ is bonded to two equivalent O2- and four F1- atoms to form a mixture of corner and edge-sharing FeO2F4 octahedra. The corner-sharing octahedra tilt angles range from 48–57°. Both Fe–O bond lengths are 2.07 Å. There are two shorter (2.10 Å) and two longer (2.27 Å) Fe–F bond lengths. In the second Fe+2.33+ site, Fe+2.33+ is bonded to one O2- and five F1- atoms to form FeOF5 octahedra that share corners with eight FeO2F4 octahedra and edges with two FeOF5 octahedra. The corner-sharing octahedra tilt angles range from 40–57°. The Fe–O bond length is 1.99 Å. There are a spread of Fe–F bond distances ranging from 2.11–2.18 Å. In the third Fe+2.33+ site, Fe+2.33+ is bonded to six F1- atoms to form FeF6 octahedra that share corners with eight FeO2F4 octahedra and edges with two equivalent FeOF5 octahedra. The corner-sharing octahedra tilt angles range from 48–56°. There are a spread of Fe–F bond distances ranging from 2.06–2.15 Å. In the fourth Fe+2.33+ site, Fe+2.33+ is bonded to one O2- and five F1- atoms to form FeOF5 octahedra that share corners with eight FeOF5 octahedra and edges with two FeO2F4 octahedra. The corner-sharing octahedra tilt angles range from 40–56°. The Fe–O bond length is 1.84 Å. There are a spread of Fe–F bond distances ranging from 2.01–2.20 Å. O2- is bonded in a distorted trigonal planar geometry to three Fe+2.33+ atoms. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded in a 3-coordinate geometry to three Fe+2.33+ atoms. In the second F1- site, F1- is bonded in a trigonal planar geometry to three Fe+2.33+ atoms. In the third F1- site, F1- is bonded in a 3-coordinate geometry to three Fe+2.33+ atoms. In the fourth F1- site, F1- is bonded in a 3-coordinate geometry to three Fe+2.33+ atoms. In the fifth F1- site, F1- is bonded in a distorted trigonal planar geometry to three Fe+2.33+ atoms.
DOI: 10.17188/1308769
title: Materials Data on Li2MnSi4O11 (SG:15) 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: 10.17188/1308770
title: Materials Data on Li2MnFe(BO3)2 (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: 10.17188/1308771
title: Materials Data on Fe5O7F3 (SG:5) 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: 10.17188/1308772
title: Materials Data on LiCrP2O7 by Materials Project

description: LiCrP2O7 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with six PO4 tetrahedra, an edgeedge with one LiO6 octahedra, and edges with two equivalent CrO5 trigonal bipyramids. There are a spread of Li–O bond distances ranging from 1.95–2.49 Å. Cr3+ is bonded to five O2- atoms to form CrO5 trigonal bipyramids that share corners with five PO4 tetrahedra and edges with two equivalent LiO6 octahedra. There are a spread of Cr–O bond distances ranging from 1.96–2.01 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 LiO6 octahedra, a cornercorner with one PO4 tetrahedra, and corners with three equivalent CrO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 48–58°. There are a spread of P–O bond distances ranging from 1.53–1.58 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent LiO6 octahedra, a cornercorner with one PO4 tetrahedra, and corners with two equivalent CrO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 41–54°. There are a spread of P–O bond distances ranging from 1.50–1.62 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Cr3+, and one P5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Cr3+, and one P5+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Cr3+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Cr3+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one Cr3+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Li1+ and one P5+ atom.
DOI: 10.17188/1308773
title: Materials Data on LiVP2HO8 (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: 10.17188/1308774
title: Materials Data on LiV2P4(HO8)2 (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: 10.17188/1308775
title: Materials Data on Mn4O7F (SG:5) 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: 10.17188/1308777
title: Materials Data on Li9V14O35 (SG:13) 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: 10.17188/1308778
title: Materials Data on Li9V6(P8O29)2 (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: 10.17188/1308779
title: Materials Data on Li8Mn7Fe(BO3)8 (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