cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1299721
title: Materials Data on TaAsO4 by Materials Project

description: TaAsO4 crystallizes in the orthorhombic Pnna space group. The structure is three-dimensional. Ta5+ is bonded to six O2- atoms to form corner-sharing TaO6 octahedra. The corner-sharing octahedral tilt angles are 35°. There are a spread of Ta–O bond distances ranging from 1.92–2.08 Å. As3+ is bonded in a distorted rectangular see-saw-like geometry to four equivalent O2- atoms. There are two shorter (1.85 Å) and two longer (2.16 Å) As–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ta5+ and two equivalent As3+ atoms. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Ta5+ atoms.
DOI: 10.5281/zenodo.3758509
title: Evolutionary genomics of structural variation in Asian rice (Oryza sativa) domestication

description: DATA from Kou et al. 2020 Evolutionary Genomics of Structural Variation in Asian Rice (<em>Oryza sativa</em>) Domestication, <em>Molecular Biology and Evolution</em>, Volume 37, Issue 12, December 2020, Pages 3507–3524, https://doi.org/10.1093/molbev/msaa185 Gene and TE annotation of Nipponbare (<em>Oryza sativa </em>ssp.<em> japonica</em> ) genome V5.0 updated using SMRT long reads Raw SV calls jointly detected in Asian rice (<em>Oryza sativa</em>) and its wild progenitor (<em>O. rufipogon</em>)
DOI: 10.17188/1299722
title: Materials Data on Li2AlVO4 by Materials Project

description: Li2VAlO4 is beta beryllia-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 to four O2- atoms to form LiO4 tetrahedra that share corners with four equivalent VO4 tetrahedra, corners with four equivalent AlO4 tetrahedra, 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 1.97–2.05 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 trigonal pyramids that share corners with two equivalent LiO4 tetrahedra, corners with two equivalent VO4 tetrahedra, corners with four equivalent AlO4 tetrahedra, an edgeedge with one LiO4 tetrahedra, and an edgeedge with one VO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.98–2.11 Å. V3+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with four equivalent LiO4 tetrahedra, corners with four equivalent AlO4 tetrahedra, corners with two equivalent LiO4 trigonal pyramids, and an edgeedge with one LiO4 trigonal pyramid. There are a spread of V–O bond distances ranging from 1.93–1.97 Å. Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with four equivalent LiO4 tetrahedra, corners with four equivalent VO4 tetrahedra, and corners with four equivalent LiO4 trigonal pyramids. There is one shorter (1.77 Å) and three longer (1.79 Å) Al–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to two Li1+, one V3+, and one Al3+ atom to form a mixture of edge and corner-sharing OLi2AlV tetrahedra. In the second O2- site, O2- is bonded to two Li1+, one V3+, and one Al3+ atom to form a mixture of edge and corner-sharing OLi2AlV tetrahedra. In the third O2- site, O2- is bonded to two Li1+, one V3+, and one Al3+ atom to form a mixture of distorted edge and corner-sharing OLi2AlV trigonal pyramids. In the fourth O2- site, O2- is bonded to two Li1+, one V3+, and one Al3+ atom to form corner-sharing OLi2AlV tetrahedra.
DOI: 10.5281/zenodo.3758508
title: Evolutionary genomics of structural variation in Asian rice (Oryza sativa) domestication

description: DATA from Kou et al. 2020 Evolutionary Genomics of Structural Variation in Asian Rice (<em>Oryza sativa</em>) Domestication, <em>Molecular Biology and Evolution</em>, Volume 37, Issue 12, December 2020, Pages 3507–3524, https://doi.org/10.1093/molbev/msaa185 Gene and TE annotation of Nipponbare (<em>Oryza sativa </em>ssp.<em> japonica</em> ) genome V5.0 updated using SMRT long reads Raw SV calls jointly detected in Asian rice (<em>Oryza sativa</em>) and its wild progenitor (<em>O. rufipogon</em>)
DOI: 10.17188/1299723
title: Materials Data on LiV2BO5 by Materials Project

description: LiV2BO5 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two equivalent VO6 octahedra, edges with two equivalent LiO6 octahedra, and edges with four equivalent VO6 octahedra. The corner-sharing octahedral tilt angles are 60°. There are two shorter (2.14 Å) and four longer (2.17 Å) Li–O bond lengths. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with four equivalent VO6 octahedra, edges with two equivalent LiO6 octahedra, and edges with six VO6 octahedra. The corner-sharing octahedral tilt angles are 19°. There are four shorter (2.14 Å) and two longer (2.17 Å) Li–O bond lengths. There are two inequivalent V3+ sites. In the first V3+ site, V3+ is bonded to six O2- atoms to form VO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with two equivalent VO6 octahedra, edges with two equivalent LiO6 octahedra, and edges with four VO6 octahedra. The corner-sharing octahedra tilt angles range from 58–60°. There are a spread of V–O bond distances ranging from 1.93–2.13 Å. In the second V3+ site, V3+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two equivalent LiO6 octahedra, corners with two equivalent VO6 octahedra, edges with three LiO6 octahedra, and edges with four VO6 octahedra. The corner-sharing octahedra tilt angles range from 19–58°. There are a spread of V–O bond distances ranging from 2.02–2.19 Å. B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.34–1.43 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three V3+ atoms. In the second O2- site, O2- is bonded to two equivalent Li1+ and three V3+ atoms to form a mixture of edge and corner-sharing OLi2V3 square pyramids. In the third O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, two equivalent V3+, and one B3+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to three V3+ and one B3+ atom. In the fifth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two equivalent Li1+, one V3+, and one B3+ atom.
DOI: 10.17188/1299724
title: Materials Data on Mn2HO4 by Materials Project

description: Mn2O4H crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Mn+3.50+ sites. In the first Mn+3.50+ site, Mn+3.50+ is bonded to six O2- atoms to form distorted edge-sharing MnO6 octahedra. There are four shorter (1.98 Å) and two longer (2.27 Å) Mn–O bond lengths. In the second Mn+3.50+ site, Mn+3.50+ is bonded to six O2- atoms to form edge-sharing MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.93–1.95 Å. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Mn+3.50+ and one H1+ atom. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Mn+3.50+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Mn+3.50+ atoms.
DOI: 10.17188/1299727
title: Materials Data on Li24Mn5Cr7O36 (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: 10.17188/1299728
title: Materials Data on LiAlVO4 by Materials Project

description: LiVAlO4 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four equivalent VO4 tetrahedra and corners with four equivalent AlO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.96–2.08 Å. V4+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with two equivalent VO4 tetrahedra, corners with two equivalent AlO4 tetrahedra, and corners with four equivalent LiO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.81–1.88 Å. Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with two equivalent VO4 tetrahedra, corners with two equivalent AlO4 tetrahedra, and corners with four equivalent LiO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.75–1.81 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to one Li1+ and two equivalent V4+ atoms. In the second O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one V4+, and one Al3+ atom. In the third O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one V4+, and one Al3+ atom. In the fourth O2- site, O2- is bonded in a trigonal planar geometry to one Li1+ and two equivalent Al3+ atoms.
DOI: 10.17188/1299729
title: Materials Data on Li24Mn7Cr5O36 (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: 10.17188/1299730
title: Materials Data on LiV2(SO4)3 by Materials Project

description: LiV2(SO4)3 crystallizes in the trigonal R-3c space group. The structure is three-dimensional. Li1+ is bonded in a 6-coordinate geometry to six equivalent O2- atoms. All Li–O bond lengths are 2.35 Å. V+4.50+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six equivalent SO4 tetrahedra. There are three shorter (2.06 Å) and three longer (2.10 Å) V–O bond lengths. S+4.67+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with four equivalent VO6 octahedra. The corner-sharing octahedra tilt angles range from 25–44°. There is two shorter (1.47 Å) and two longer (1.50 Å) S–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one V+4.50+, and one S+4.67+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one V+4.50+ and one S+4.67+ atom.
DOI: 10.17188/1299732
title: Materials Data on LiNiCSO7 by Materials Project

description: LiNiCSO7 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 1.99–2.72 Å. Ni3+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with four equivalent SO4 tetrahedra. There are a spread of Ni–O bond distances ranging from 1.99–2.11 Å. C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.25 Å) and two longer (1.30 Å) C–O bond length. S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with four equivalent NiO6 octahedra. The corner-sharing octahedra tilt angles range from 42–52°. There are a spread of S–O bond distances ranging from 1.46–1.50 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Li1+ and one C4+ atom. In the second O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+, one Ni3+, and one C4+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Ni3+, and one C4+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ni3+ and one S6+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Ni3+, and one S6+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Ni3+, and one S6+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Ni3+, and one S6+ atom.
DOI: 10.17188/1299733
title: Materials Data on V3BO6 by Materials Project

description: V3BO6 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent V3+ sites. In the first V3+ site, V3+ is bonded to six O2- atoms to form VO6 octahedra that share corners with eight equivalent VO6 octahedra, corners with two equivalent BO4 tetrahedra, edges with two equivalent VO6 octahedra, and an edgeedge with one BO4 tetrahedra. The corner-sharing octahedra tilt angles range from 50–62°. There are a spread of V–O bond distances ranging from 1.91–2.20 Å. In the second V3+ site, V3+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six VO6 octahedra, corners with two equivalent BO4 tetrahedra, edges with three VO6 octahedra, and an edgeedge with one BO4 tetrahedra. The corner-sharing octahedra tilt angles range from 50–62°. There are a spread of V–O bond distances ranging from 1.91–2.15 Å. B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share corners with six VO6 octahedra and edges with three VO6 octahedra. The corner-sharing octahedra tilt angles range from 52–60°. There are a spread of B–O bond distances ranging from 1.45–1.52 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to three V3+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three V3+ and one B3+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to three V3+ and one B3+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to three V3+ and one B3+ atom.
DOI: 10.17188/1299735
title: Materials Data on CeHfO4 by Materials Project

description: CeHfO4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ce4+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ce–O bond distances ranging from 2.26–2.87 Å. Hf4+ is bonded to six O2- atoms to form corner-sharing HfO6 octahedra. The corner-sharing octahedra tilt angles range from 44–54°. There are a spread of Hf–O bond distances ranging from 2.03–2.21 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ce4+ and two equivalent Hf4+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ce4+ and two equivalent Hf4+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to three equivalent Ce4+ and one Hf4+ atom. In the fourth O2- site, O2- is bonded to three equivalent Ce4+ and one Hf4+ atom to form a mixture of distorted edge and corner-sharing OCe3Hf tetrahedra.
DOI: 10.17188/1299736
title: Materials Data on Mn2P4O13 by Materials Project

description: Mn2P4O13 crystallizes in the orthorhombic C222_1 space group. The structure is three-dimensional. Mn3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mn–O bond distances ranging from 1.91–2.58 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.50–1.58 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.50–1.65 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Mn3+ and one P5+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Mn3+ and one P5+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Mn3+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a linear geometry to two equivalent P5+ atoms. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mn3+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mn3+ and one P5+ atom.
DOI: 10.17188/1299737
title: Materials Data on Tm2GeO5 by Materials Project

description: Tm2GeO5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Tm3+ sites. In the first Tm3+ site, Tm3+ is bonded to seven O2- atoms to form distorted TmO7 hexagonal pyramids that share corners with two equivalent TmO7 hexagonal pyramids, corners with three equivalent GeO5 trigonal bipyramids, edges with five TmO7 hexagonal pyramids, and edges with two equivalent GeO5 trigonal bipyramids. There are a spread of Tm–O bond distances ranging from 2.25–2.37 Å. In the second Tm3+ site, Tm3+ is bonded to seven O2- atoms to form distorted TmO7 hexagonal pyramids that share corners with two equivalent TmO7 hexagonal pyramids, a cornercorner with one GeO5 trigonal bipyramid, edges with seven TmO7 hexagonal pyramids, and edges with two equivalent GeO5 trigonal bipyramids. There are a spread of Tm–O bond distances ranging from 2.29–2.35 Å. Ge4+ is bonded to five O2- atoms to form distorted GeO5 trigonal bipyramids that share corners with four TmO7 hexagonal pyramids, corners with two equivalent GeO5 trigonal bipyramids, and edges with four TmO7 hexagonal pyramids. There are a spread of Ge–O bond distances ranging from 1.76–1.94 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to four Tm3+ atoms to form OTm4 tetrahedra that share corners with fourteen OTm4 tetrahedra and edges with four OTm3Ge tetrahedra. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Tm3+ and one Ge4+ atom. In the third O2- site, O2- is bonded to two Tm3+ and two equivalent Ge4+ atoms to form distorted OTm2Ge2 tetrahedra that share corners with six OTm4 tetrahedra and edges with five OTm3Ge tetrahedra. In the fourth O2- site, O2- is bonded to three Tm3+ and one Ge4+ atom to form OTm3Ge tetrahedra that share corners with nine OTm4 tetrahedra and edges with four OTm3Ge tetrahedra. In the fifth O2- site, O2- is bonded to three Tm3+ and one Ge4+ atom to form a mixture of distorted edge and corner-sharing OTm3Ge tetrahedra.
DOI: 10.17188/1299738
title: Materials Data on Ta3InO9 by Materials Project

description: Ta3InO9 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are two inequivalent Ta5+ sites. In the first Ta5+ site, Ta5+ is bonded to six O2- atoms to form corner-sharing TaO6 octahedra. The corner-sharing octahedra tilt angles range from 34–51°. There are a spread of Ta–O bond distances ranging from 1.96–2.05 Å. In the second Ta5+ site, Ta5+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing TaO6 octahedra. The corner-sharing octahedra tilt angles range from 35–51°. There are a spread of Ta–O bond distances ranging from 1.86–2.19 Å. In3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of In–O bond distances ranging from 2.22–2.55 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Ta5+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two Ta5+ and one In3+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ta5+ and two equivalent In3+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Ta5+ and one In3+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to two Ta5+ atoms. In the sixth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Ta5+ and one In3+ atom.
DOI: 10.17188/1299741
title: Materials Data on Li2Cr2(SO4)3 by Materials Project

description: Li2Cr2(SO4)3 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Li1+ is bonded to five O2- atoms to form distorted LiO5 trigonal bipyramids that share corners with two equivalent CrO6 octahedra, corners with three SO4 tetrahedra, an edgeedge with one CrO6 octahedra, an edgeedge with one SO4 tetrahedra, and an edgeedge with one LiO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 57–78°. There are a spread of Li–O bond distances ranging from 2.05–2.34 Å. Cr6+ is bonded to six O2- atoms to form distorted CrO6 octahedra that share corners with six SO4 tetrahedra, corners with two equivalent LiO5 trigonal bipyramids, an edgeedge with one CrO6 octahedra, and an edgeedge with one LiO5 trigonal bipyramid. There are a spread of Cr–O bond distances ranging from 2.08–2.64 Å. There are two inequivalent S+3.33+ sites. In the first S+3.33+ site, S+3.33+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with four equivalent CrO6 octahedra, corners with two equivalent LiO5 trigonal bipyramids, and an edgeedge with one LiO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 29–59°. There are a spread of S–O bond distances ranging from 1.47–1.51 Å. In the second S+3.33+ site, S+3.33+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with four equivalent CrO6 octahedra and corners with two equivalent LiO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 16–35°. There is two shorter (1.46 Å) and two longer (1.51 Å) S–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two equivalent Cr6+, and one S+3.33+ atom. In the second O2- site, O2- is bonded in a distorted linear geometry to one Cr6+ and one S+3.33+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Cr6+ and one S+3.33+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one Cr6+, and one S+3.33+ atom. In the fifth O2- site, O2- is bonded in a distorted T-shaped geometry to two equivalent Li1+ and one S+3.33+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Cr6+, and one S+3.33+ atom.
DOI: 10.17188/1299742
title: Materials Data on RbFeO2 (SG:63) 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: 10.17188/1299743
title: Materials Data on Li2Fe3BiO8 (SG:166) 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