cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1300953
title: Materials Data on LiVAsCO7 (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: 10.17188/1300955
title: Materials Data on Mn5SnO12 (SG:12) 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: 10.17188/1300956
title: Materials Data on Li3Mn5O8 (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
DOI: 10.17188/1300957
title: Materials Data on Ba3La2Cl12 by Materials Project

description: Ba3La2Cl12 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a body-centered cubic geometry to eight Cl1- atoms. There are a spread of Ba–Cl bond distances ranging from 3.11–3.24 Å. In the second Ba2+ site, Ba2+ is bonded in a body-centered cubic geometry to eight Cl1- atoms. There are a spread of Ba–Cl bond distances ranging from 3.12–3.43 Å. La3+ is bonded in a distorted body-centered cubic geometry to eight Cl1- atoms. There are a spread of La–Cl bond distances ranging from 2.83–3.29 Å. There are six inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a trigonal non-coplanar geometry to two equivalent Ba2+ and one La3+ atom. In the second Cl1- site, Cl1- is bonded to two Ba2+ and two equivalent La3+ atoms to form a mixture of distorted corner and edge-sharing ClBa2La2 tetrahedra. In the third Cl1- site, Cl1- is bonded in a trigonal non-coplanar geometry to two Ba2+ and one La3+ atom. In the fourth Cl1- site, Cl1- is bonded in a distorted trigonal non-coplanar geometry to two Ba2+ and one La3+ atom. In the fifth Cl1- site, Cl1- is bonded to two Ba2+ and two equivalent La3+ atoms to form a mixture of corner and edge-sharing ClBa2La2 tetrahedra. In the sixth Cl1- site, Cl1- is bonded in a distorted trigonal planar geometry to two equivalent Ba2+ and one La3+ atom.
DOI: 10.17188/1300959
title: Materials Data on Ba3La2Br12 by Materials Project

description: Ba3La2Br12 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a body-centered cubic geometry to eight equivalent Br1- atoms. All Ba–Br bond lengths are 3.37 Å. In the second Ba2+ site, Ba2+ is bonded to twelve Br1- atoms to form BaBr12 cuboctahedra that share corners with two equivalent BaBr12 cuboctahedra, edges with five equivalent BaBr12 cuboctahedra, edges with four equivalent LaBr7 pentagonal bipyramids, and faces with two equivalent LaBr7 pentagonal bipyramids. There are a spread of Ba–Br bond distances ranging from 3.69–3.78 Å. La3+ is bonded to seven Br1- atoms to form distorted LaBr7 pentagonal bipyramids that share edges with four equivalent BaBr12 cuboctahedra, an edgeedge with one LaBr7 pentagonal bipyramid, and faces with two equivalent BaBr12 cuboctahedra. There are a spread of La–Br bond distances ranging from 2.98–3.08 Å. There are three inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 4-coordinate geometry to two equivalent Ba2+ and two equivalent La3+ atoms. In the second Br1- site, Br1- is bonded in a 4-coordinate geometry to three Ba2+ and one La3+ atom. In the third Br1- site, Br1- is bonded in a distorted T-shaped geometry to two equivalent Ba2+ and one La3+ atom.
DOI: 10.17188/1300961
title: Materials Data on Tb2Zr2O7 by Materials Project

description: Tb2Zr2O7 crystallizes in the tetragonal P4_12_12 space group. The structure is three-dimensional. Tb3+ is bonded to seven O2- atoms to form distorted TbO7 pentagonal bipyramids that share corners with three equivalent ZrO5 trigonal bipyramids, edges with five equivalent TbO7 pentagonal bipyramids, and edges with three equivalent ZrO5 trigonal bipyramids. There are a spread of Tb–O bond distances ranging from 2.22–2.56 Å. Zr4+ is bonded to five O2- atoms to form distorted ZrO5 trigonal bipyramids that share corners with three equivalent TbO7 pentagonal bipyramids, a cornercorner with one ZrO5 trigonal bipyramid, edges with three equivalent TbO7 pentagonal bipyramids, and an edgeedge with one ZrO5 trigonal bipyramid. There are a spread of Zr–O bond distances ranging from 2.01–2.31 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Tb3+ and two equivalent Zr4+ atoms to form a mixture of distorted edge and corner-sharing OTb2Zr2 trigonal pyramids. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three equivalent Tb3+ and one Zr4+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Tb3+ and one Zr4+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Zr4+ atoms.
DOI: 10.17188/1300962
title: Materials Data on Ta2PbO6 by Materials Project

description: PbTa2O6 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ta5+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing TaO6 octahedra. The corner-sharing octahedra tilt angles range from 22–37°. There are a spread of Ta–O bond distances ranging from 1.93–2.13 Å. Pb2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Pb–O bond distances ranging from 2.60–2.77 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ta5+ and two equivalent Pb2+ atoms. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Ta5+ and one Pb2+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Ta5+ and one Pb2+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Ta5+ and one Pb2+ atom.
DOI: 10.17188/1300963
title: Materials Data on Ba3LaCl9 by Materials Project

description: Ba3LaCl9 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight Cl1- atoms. There are a spread of Ba–Cl bond distances ranging from 3.15–3.50 Å. In the second Ba2+ site, Ba2+ is bonded in a 5-coordinate geometry to nine Cl1- atoms. There are a spread of Ba–Cl bond distances ranging from 2.98–3.79 Å. In the third Ba2+ site, Ba2+ is bonded in a 7-coordinate geometry to seven Cl1- atoms. There are a spread of Ba–Cl bond distances ranging from 3.08–3.50 Å. La3+ is bonded in an octahedral geometry to six Cl1- atoms. There are a spread of La–Cl bond distances ranging from 2.70–2.83 Å. There are six inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 3-coordinate geometry to three Ba2+ and one La3+ atom. In the second Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two Ba2+ and one La3+ atom. In the third Cl1- site, Cl1- is bonded in an L-shaped geometry to one Ba2+ and one La3+ atom. In the fourth Cl1- site, Cl1- is bonded in a distorted bent 120 degrees geometry to two Ba2+ atoms. In the fifth Cl1- site, Cl1- is bonded to four Ba2+ atoms to form a mixture of distorted edge and corner-sharing ClBa4 tetrahedra. In the sixth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to three Ba2+ and one La3+ atom.
DOI: 10.17188/1300964
title: Materials Data on Ba2LaCl7 by Materials Project

description: Ba2LaCl7 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 7-coordinate geometry to seven Cl1- atoms. There are a spread of Ba–Cl bond distances ranging from 3.09–3.27 Å. In the second Ba2+ site, Ba2+ is bonded in a 7-coordinate geometry to seven Cl1- atoms. There are a spread of Ba–Cl bond distances ranging from 3.04–3.41 Å. La3+ is bonded in a 7-coordinate geometry to seven Cl1- atoms. There are a spread of La–Cl bond distances ranging from 2.84–3.29 Å. There are seven inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 3-coordinate geometry to two Ba2+ and one La3+ atom. In the second Cl1- site, Cl1- is bonded in a trigonal non-coplanar geometry to two Ba2+ and one La3+ atom. In the third Cl1- site, Cl1- is bonded in a 3-coordinate geometry to two Ba2+ and one La3+ atom. In the fourth Cl1- site, Cl1- is bonded in a distorted T-shaped geometry to two Ba2+ and one La3+ atom. In the fifth Cl1- site, Cl1- is bonded in a 3-coordinate geometry to two Ba2+ and one La3+ atom. In the sixth Cl1- site, Cl1- is bonded in a distorted T-shaped geometry to two Ba2+ and one La3+ atom. In the seventh Cl1- site, Cl1- is bonded in a 3-coordinate geometry to two Ba2+ and one La3+ atom.
DOI: 10.17188/1300966
title: Materials Data on BaLaCl5 by Materials Project

description: BaLaCl5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 11-coordinate geometry to eleven Cl1- atoms. There are a spread of Ba–Cl bond distances ranging from 3.13–3.64 Å. In the second Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten Cl1- atoms. There are a spread of Ba–Cl bond distances ranging from 3.26–3.67 Å. There are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded to seven Cl1- atoms to form distorted edge-sharing LaCl7 pentagonal bipyramids. There are a spread of La–Cl bond distances ranging from 2.81–3.24 Å. In the second La3+ site, La3+ is bonded to seven Cl1- atoms to form distorted edge-sharing LaCl7 pentagonal bipyramids. There are a spread of La–Cl bond distances ranging from 2.79–2.91 Å. There are six inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 4-coordinate geometry to three Ba2+ and one La3+ atom. In the second Cl1- site, Cl1- is bonded in a distorted single-bond geometry to two equivalent Ba2+ and one La3+ atom. In the third Cl1- site, Cl1- is bonded in a 2-coordinate geometry to one Ba2+ and two La3+ atoms. In the fourth Cl1- site, Cl1- is bonded in a distorted linear geometry to three equivalent Ba2+ and one La3+ atom. In the fifth Cl1- site, Cl1- is bonded in a 4-coordinate geometry to two Ba2+ and two La3+ atoms. In the sixth Cl1- site, Cl1- is bonded in a 3-coordinate geometry to two Ba2+ and one La3+ atom.
DOI: 10.17188/1300967
title: Materials Data on Li2CuCSO7 by Materials Project

description: Li2CuCSO7 crystallizes in the monoclinic P2_1/m 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 2.02–2.73 Å. Cu2+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share corners with four equivalent SO4 tetrahedra. There are a spread of Cu–O bond distances ranging from 2.00–2.25 Å. C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.27–1.32 Å. S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with four equivalent CuO6 octahedra. The corner-sharing octahedra tilt angles range from 45–63°. There are a spread of S–O bond distances ranging from 1.48–1.52 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to two equivalent Li1+ and one C4+ atom. In the second O2- site, O2- is bonded in a rectangular see-saw-like geometry to two equivalent Li1+, one Cu2+, and one C4+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Li1+, one Cu2+, and one C4+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Cu2+, and one S6+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Li1+, one Cu2+, and one S6+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Li1+, one Cu2+, and one S6+ atom.
DOI: 10.17188/1300968
title: Materials Data on BaLa2Cl8 by Materials Project

description: BaLa2Cl8 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Ba2+ is bonded to twelve Cl1- atoms to form distorted face-sharing BaCl12 cuboctahedra. There are a spread of Ba–Cl bond distances ranging from 3.20–3.66 Å. La3+ is bonded in a 8-coordinate geometry to eight Cl1- atoms. There are a spread of La–Cl bond distances ranging from 2.91–2.93 Å. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two equivalent Ba2+ and two equivalent La3+ atoms. In the second Cl1- site, Cl1- is bonded in a distorted trigonal non-coplanar geometry to one Ba2+ and two equivalent La3+ atoms. In the third Cl1- site, Cl1- is bonded in a distorted trigonal planar geometry to one Ba2+ and two equivalent La3+ atoms.
DOI: 10.17188/1300969
title: Materials Data on Na2TbO3 by Materials Project

description: Na2TbO3 is Caswellsilverite-like structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with two TbO6 octahedra, corners with four NaO6 octahedra, edges with five TbO6 octahedra, and edges with seven NaO6 octahedra. The corner-sharing octahedra tilt angles range from 0–13°. There are a spread of Na–O bond distances ranging from 2.35–2.67 Å. In the second Na1+ site, Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with two equivalent TbO6 octahedra, corners with four NaO6 octahedra, edges with five TbO6 octahedra, and edges with seven NaO6 octahedra. The corner-sharing octahedra tilt angles range from 0–15°. There are a spread of Na–O bond distances ranging from 2.36–2.57 Å. In the third Na1+ site, Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with two TbO6 octahedra, corners with four NaO6 octahedra, edges with five TbO6 octahedra, and edges with seven NaO6 octahedra. The corner-sharing octahedra tilt angles range from 0–15°. There are a spread of Na–O bond distances ranging from 2.42–2.52 Å. There are two inequivalent Tb4+ sites. In the first Tb4+ site, Tb4+ is bonded to six O2- atoms to form TbO6 octahedra that share corners with two equivalent TbO6 octahedra, corners with four NaO6 octahedra, edges with two equivalent TbO6 octahedra, and edges with ten NaO6 octahedra. The corner-sharing octahedra tilt angles range from 2–8°. There are a spread of Tb–O bond distances ranging from 2.26–2.34 Å. In the second Tb4+ site, Tb4+ is bonded to six O2- atoms to form TbO6 octahedra that share corners with two TbO6 octahedra, corners with four NaO6 octahedra, edges with two TbO6 octahedra, and edges with ten NaO6 octahedra. The corner-sharing octahedra tilt angles range from 0–10°. There are a spread of Tb–O bond distances ranging from 2.27–2.33 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to four Na1+ and two Tb4+ atoms to form a mixture of edge and corner-sharing ONa4Tb2 octahedra. The corner-sharing octahedra tilt angles range from 0–15°. In the second O2- site, O2- is bonded to four Na1+ and two Tb4+ atoms to form a mixture of edge and corner-sharing ONa4Tb2 octahedra. The corner-sharing octahedra tilt angles range from 0–7°. In the third O2- site, O2- is bonded to four Na1+ and two Tb4+ atoms to form a mixture of edge and corner-sharing ONa4Tb2 octahedra. The corner-sharing octahedra tilt angles range from 0–15°. In the fourth O2- site, O2- is bonded to four Na1+ and two equivalent Tb4+ atoms to form a mixture of edge and corner-sharing ONa4Tb2 octahedra. The corner-sharing octahedra tilt angles range from 4–12°. In the fifth O2- site, O2- is bonded to four Na1+ and two equivalent Tb4+ atoms to form a mixture of edge and corner-sharing ONa4Tb2 octahedra. The corner-sharing octahedra tilt angles range from 2–6°.
DOI: 10.17188/1300970
title: Materials Data on Rb2Be2O3 by Materials Project

description: Rb2Be2O3 crystallizes in the tetragonal P4_32_12 space group. The structure is three-dimensional. Rb1+ is bonded in a 2-coordinate geometry to four equivalent Rb1+, one Be2+, and nine O2- atoms. There are one shorter (3.16 Å) and three longer (3.29 Å) Rb–Rb bond lengths. The Rb–Be bond length is 2.89 Å. There are a spread of Rb–O bond distances ranging from 2.96–3.26 Å. Be2+ is bonded in a trigonal planar geometry to one Rb1+ and three O2- atoms. There is two shorter (1.56 Å) and one longer (1.57 Å) Be–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to six equivalent Rb1+ and two equivalent Be2+ atoms. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to six equivalent Rb1+ and two equivalent Be2+ atoms.
DOI: 10.17188/1300971
title: Materials Data on TmAsO4 by Materials Project

description: TmAsO4 is Zircon structured and crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. Tm3+ is bonded in a 8-coordinate geometry to eight equivalent O2- atoms. There are four shorter (2.29 Å) and four longer (2.39 Å) Tm–O bond lengths. As5+ is bonded in a tetrahedral geometry to four equivalent O2- atoms. All As–O bond lengths are 1.72 Å. O2- is bonded in a 3-coordinate geometry to two equivalent Tm3+ and one As5+ atom.
DOI: 10.17188/1300972
title: Materials Data on Ga2HgO4 by Materials Project

description: HgGa2O4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Hg2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Hg–O bond distances ranging from 2.44–2.66 Å. There are two inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing GaO6 octahedra. The corner-sharing octahedra tilt angles range from 49–55°. There are a spread of Ga–O bond distances ranging from 2.01–2.06 Å. In the second Ga3+ site, Ga3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing GaO6 octahedra. The corner-sharing octahedra tilt angles range from 49–55°. There are a spread of Ga–O bond distances ranging from 2.00–2.08 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Hg2+ and three Ga3+ atoms. In the second O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Hg2+ and three equivalent Ga3+ atoms. In the third O2- site, O2- is bonded to two equivalent Hg2+ and three equivalent Ga3+ atoms to form distorted edge-sharing OGa3Hg2 square pyramids. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Hg2+ and three Ga3+ atoms.
DOI: 10.17188/1300973
title: Materials Data on LiSiSbCO7 by Materials Project

description: LiSiCSbO7 crystallizes in the monoclinic P2_1 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 1.89–2.52 Å. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four equivalent SbO6 octahedra. The corner-sharing octahedra tilt angles range from 43–48°. There are a spread of Si–O bond distances ranging from 1.63–1.65 Å. C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.23–1.36 Å. Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with four equivalent SiO4 tetrahedra. There are a spread of Sb–O bond distances ranging from 1.95–2.09 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 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 C4+, and one Sb5+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one C4+, and one Sb5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Si4+ and one Sb5+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Si4+, and one Sb5+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Si4+, and one Sb5+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Si4+ and one Sb5+ atom.
DOI: 10.17188/1300974
title: Materials Data on Li3Ni5O8 (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
DOI: 10.17188/1300975
title: Materials Data on BaLa2Br8 by Materials Project

description: BaLa2Br8 crystallizes in the monoclinic P2/c space group. The structure is three-dimensional. Ba2+ is bonded in a 8-coordinate geometry to eight Br1- atoms. There are a spread of Ba–Br bond distances ranging from 3.25–3.51 Å. La3+ is bonded to six Br1- atoms to form distorted edge-sharing LaBr6 octahedra. There are a spread of La–Br bond distances ranging from 2.81–3.07 Å. There are four inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a distorted bent 120 degrees geometry to one Ba2+ and one La3+ atom. In the second Br1- site, Br1- is bonded in a water-like geometry to one Ba2+ and one La3+ atom. In the third Br1- site, Br1- is bonded in a 3-coordinate geometry to one Ba2+ and two equivalent La3+ atoms. In the fourth Br1- site, Br1- is bonded in a distorted trigonal non-coplanar geometry to one Ba2+ and two equivalent La3+ atoms.
DOI: 10.17188/1300976
title: Materials Data on Mn3Ni(PO4)4 (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: 10.17188/1300977
title: Materials Data on Li3FeNi3O8 (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
DOI: 10.17188/1300978
title: Materials Data on Li3Nb4FeO12 (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