cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1300926
title: Materials Data on Fe5Cu(PO4)6 by Materials Project

description: Fe5Cu(PO4)6 crystallizes in the trigonal R3 space group. The structure is three-dimensional. there are five inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six O2- atoms to form distorted FeO6 octahedra that share corners with six PO4 tetrahedra, a faceface with one FeO6 octahedra, and a faceface with one CuO6 octahedra. There are three shorter (2.06 Å) and three longer (2.10 Å) Fe–O bond lengths. In the second Fe3+ site, Fe3+ is bonded to six O2- atoms to form distorted FeO6 octahedra that share corners with six PO4 tetrahedra and a faceface with one FeO6 octahedra. There are three shorter (1.92 Å) and three longer (2.11 Å) Fe–O bond lengths. In the third Fe3+ site, Fe3+ is bonded to six O2- atoms to form distorted FeO6 octahedra that share corners with six PO4 tetrahedra and faces with two FeO6 octahedra. There are three shorter (2.08 Å) and three longer (2.09 Å) Fe–O bond lengths. In the fourth Fe3+ site, Fe3+ is bonded to six O2- atoms to form distorted FeO6 octahedra that share corners with six PO4 tetrahedra and a faceface with one FeO6 octahedra. There are three shorter (1.92 Å) and three longer (2.12 Å) Fe–O bond lengths. In the fifth Fe3+ site, Fe3+ is bonded to six O2- atoms to form distorted FeO6 octahedra that share corners with six PO4 tetrahedra and a faceface with one FeO6 octahedra. There are three shorter (1.91 Å) and three longer (2.13 Å) Fe–O bond lengths. Cu3+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share corners with six PO4 tetrahedra and a faceface with one FeO6 octahedra. There are three shorter (1.93 Å) and three longer (2.13 Å) Cu–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 CuO6 octahedra and corners with five FeO6 octahedra. The corner-sharing octahedra tilt angles range from 29–54°. There are a spread of P–O bond distances ranging from 1.52–1.58 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one CuO6 octahedra and corners with five FeO6 octahedra. The corner-sharing octahedra tilt angles range from 30–55°. There are a spread of P–O bond distances ranging from 1.52–1.57 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Fe3+ and one P5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two Fe3+ and one P5+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Cu3+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two Fe3+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Fe3+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Fe3+, one Cu3+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to two Fe3+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one Fe3+ and one P5+ atom.
DOI: 10.17188/1300927
title: Materials Data on Li6Mn2P(CO4)4 by Materials Project

description: Li6Mn2P(CO4)4 crystallizes in the cubic Fd-3 space group. The structure is three-dimensional. Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with eight equivalent LiO6 octahedra, edges with two equivalent MnO6 octahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 60–82°. There are a spread of Li–O bond distances ranging from 2.18–2.34 Å. Mn+2.50+ is bonded to six equivalent O2- atoms to form MnO6 octahedra that share edges with six equivalent LiO6 octahedra. All Mn–O bond lengths are 2.15 Å. C4+ is bonded in a trigonal planar geometry to three equivalent O2- atoms. All C–O bond lengths are 1.30 Å. P5+ is bonded to four equivalent O2- atoms to form PO4 tetrahedra that share edges with six equivalent LiO6 octahedra. All P–O bond lengths are 1.56 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Li1+, one Mn+2.50+, and one C4+ atom. In the second O2- site, O2- is bonded to three equivalent Li1+ and one P5+ atom to form edge-sharing OLi3P trigonal pyramids.
DOI: 10.17188/1300929
title: Materials Data on Li2AlCoO4 by Materials Project

description: Li2CoAlO4 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 CoO4 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 1.96–2.06 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 CoO4 tetrahedra, corners with four equivalent AlO4 tetrahedra, an edgeedge with one LiO4 tetrahedra, and an edgeedge with one CoO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.97–2.13 Å. Co3+ is bonded to four O2- atoms to form CoO4 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 Co–O bond distances ranging from 1.86–1.90 Å. Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with four equivalent LiO4 tetrahedra, corners with four equivalent CoO4 tetrahedra, and corners with four equivalent LiO4 trigonal pyramids. There is three shorter (1.78 Å) and one 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 Co3+, and one Al3+ atom to form a mixture of edge and corner-sharing OLi2AlCo tetrahedra. In the second O2- site, O2- is bonded to two Li1+, one Co3+, and one Al3+ atom to form a mixture of edge and corner-sharing OLi2AlCo tetrahedra. In the third O2- site, O2- is bonded to two Li1+, one Co3+, and one Al3+ atom to form a mixture of distorted edge and corner-sharing OLi2AlCo trigonal pyramids. In the fourth O2- site, O2- is bonded to two Li1+, one Co3+, and one Al3+ atom to form corner-sharing OLi2AlCo tetrahedra.
DOI: 10.17188/1300930
title: Materials Data on LiFePO4F by Materials Project

description: LiFePO4F crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.99–2.22 Å. In the second Li1+ site, Li1+ is bonded in a 4-coordinate geometry to two O2- and two F1- atoms. There are one shorter (2.10 Å) and one longer (2.54 Å) Li–O bond lengths. There are one shorter (2.04 Å) and one longer (2.06 Å) Li–F bond lengths. There are two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to four O2- and two F1- atoms to form FeO4F2 octahedra that share corners with two equivalent FeO4F2 octahedra and corners with four PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 59–60°. There are a spread of Fe–O bond distances ranging from 1.93–2.01 Å. There are one shorter (2.07 Å) and one longer (2.10 Å) Fe–F bond lengths. In the second Fe3+ site, Fe3+ is bonded to four O2- and two F1- atoms to form FeO4F2 octahedra that share corners with two equivalent FeO4F2 octahedra and corners with four PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 59–60°. There are a spread of Fe–O bond distances ranging from 1.97–2.05 Å. There are one shorter (2.02 Å) and one longer (2.03 Å) Fe–F 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 corners with four FeO4F2 octahedra. The corner-sharing octahedra tilt angles range from 42–52°. There is two shorter (1.54 Å) and two longer (1.57 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 FeO4F2 octahedra. The corner-sharing octahedra tilt angles range from 33–56°. There are a spread of P–O bond distances ranging from 1.52–1.58 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Fe3+, and one P5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Fe3+, and one P5+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Fe3+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Fe3+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Fe3+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one Fe3+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted tetrahedral geometry to two Li1+, one Fe3+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Fe3+, and one P5+ atom. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal non-coplanar geometry to one Li1+ and two Fe3+ atoms. In the second F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+ and two Fe3+ atoms.
DOI: 10.17188/1300933
title: Materials Data on Ni3(PO4)2 by Materials Project

description: Ni3(PO4)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Ni2+ sites. In the first Ni2+ site, Ni2+ is bonded to five O2- atoms to form distorted NiO5 square pyramids that share corners with three equivalent PO4 tetrahedra, corners with three equivalent NiO5 trigonal bipyramids, an edgeedge with one NiO5 square pyramid, and an edgeedge with one PO4 tetrahedra. There are a spread of Ni–O bond distances ranging from 2.00–2.21 Å. In the second Ni2+ site, Ni2+ is bonded to five O2- atoms to form distorted NiO5 trigonal bipyramids that share corners with three equivalent NiO5 square pyramids, corners with five PO4 tetrahedra, and a cornercorner with one NiO5 trigonal bipyramid. There are a spread of Ni–O bond distances ranging from 1.93–2.29 Å. In the third Ni2+ site, Ni2+ is bonded to five O2- atoms to form distorted NiO5 trigonal bipyramids that share corners with five PO4 tetrahedra, a cornercorner with one NiO5 trigonal bipyramid, and edges with two equivalent NiO5 trigonal bipyramids. There are a spread of Ni–O bond distances ranging from 1.97–2.18 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 NiO5 square pyramids and corners with four NiO5 trigonal bipyramids. There are a spread of P–O bond distances ranging from 1.53–1.56 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with six NiO5 trigonal bipyramids and an edgeedge with one NiO5 square pyramid. There are a spread of P–O bond distances ranging from 1.54–1.56 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ni2+ and one P5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ni2+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ni2+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Ni2+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ni2+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Ni2+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to two Ni2+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to two Ni2+ and one P5+ atom.
DOI: 10.17188/1300934
title: Materials Data on Li4Cr2C4SO16 by Materials Project

description: Li4Cr2C4SO16 crystallizes in the orthorhombic Fddd 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 distorted LiO6 octahedra that share corners with four equivalent LiO6 octahedra, edges with two equivalent CrO6 octahedra, and an edgeedge with one SO4 tetrahedra. The corner-sharing octahedra tilt angles range from 57–81°. There are a spread of Li–O bond distances ranging from 2.15–2.33 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with four equivalent LiO6 octahedra, edges with two equivalent CrO6 octahedra, and an edgeedge with one SO4 tetrahedra. The corner-sharing octahedra tilt angles range from 57–81°. There are a spread of Li–O bond distances ranging from 2.12–2.46 Å. Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share edges with four LiO6 octahedra. There are two shorter (2.01 Å) and four longer (2.02 Å) Cr–O bond lengths. C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.28 Å) and two longer (1.30 Å) C–O bond length. S6+ is bonded to four equivalent O2- atoms to form SO4 tetrahedra that share edges with four LiO6 octahedra. All S–O bond lengths are 1.50 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Cr3+, and one C4+ atom. In the second O2- site, O2- is bonded in a distorted T-shaped geometry to two Li1+ and one S6+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Cr3+, and one C4+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Cr3+, and one C4+ atom.
DOI: 10.17188/1300935
title: Materials Data on Ba3La2Cl12 by Materials Project

description: Ba3La2Cl12 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 Cl1- atoms. All Ba–Cl bond lengths are 3.20 Å. In the second Ba2+ site, Ba2+ is bonded to twelve Cl1- atoms to form BaCl12 cuboctahedra that share corners with two equivalent BaCl12 cuboctahedra, edges with five equivalent BaCl12 cuboctahedra, edges with four equivalent LaCl7 pentagonal bipyramids, and faces with two equivalent LaCl7 pentagonal bipyramids. There are a spread of Ba–Cl bond distances ranging from 3.44–3.58 Å. La3+ is bonded to seven Cl1- atoms to form distorted LaCl7 pentagonal bipyramids that share edges with four equivalent BaCl12 cuboctahedra, an edgeedge with one LaCl7 pentagonal bipyramid, and faces with two equivalent BaCl12 cuboctahedra. There are four shorter (2.81 Å) and three longer (2.91 Å) La–Cl bond lengths. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 4-coordinate geometry to two equivalent Ba2+ and two equivalent La3+ atoms. In the second Cl1- site, Cl1- is bonded in a 4-coordinate geometry to three Ba2+ and one La3+ atom. In the third Cl1- site, Cl1- is bonded in a distorted T-shaped geometry to two equivalent Ba2+ and one La3+ atom.
DOI: 10.17188/1300936
title: Materials Data on Li3Mn3WO8 (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: 10.17188/1300937
title: Materials Data on Li2NiH8(CO5)2 by Materials Project

description: Li2NiH8(CO5)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Li1+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Li–O bond distances ranging from 1.95–2.28 Å. Ni2+ is bonded in an octahedral geometry to six O2- atoms. There are four shorter (2.07 Å) and two longer (2.10 Å) Ni–O bond lengths. C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.29 Å) and two longer (1.30 Å) C–O bond length. There are four 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 (1.01 Å) and one longer (1.66 Å) H–O bond length. In the second H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.72 Å) H–O bond length. In the third 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 (1.65 Å) H–O bond length. In the fourth 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 five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to one Ni2+ and two H1+ atoms. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+, one C4+, and two H1+ atoms. In the third O2- site, O2- is bonded in a distorted water-like geometry to one Ni2+ and two H1+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Ni2+, and one C4+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, one C4+, and two H1+ atoms.
DOI: 10.17188/1300939
title: Materials Data on LiFeO2 (SG:74) 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: 10.17188/1300940
title: Materials Data on Li4Fe3CoO8 (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: 10.17188/1300941
title: Materials Data on LiNiO2 (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: 10.17188/1300942
title: Materials Data on Ba3YI9 by Materials Project

description: Ba3YI9 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 I1- atoms. There are a spread of Ba–I bond distances ranging from 3.53–3.92 Å. In the second Ba2+ site, Ba2+ is bonded in a 5-coordinate geometry to five I1- atoms. There are a spread of Ba–I bond distances ranging from 3.38–3.62 Å. In the third Ba2+ site, Ba2+ is bonded in a 7-coordinate geometry to seven I1- atoms. There are a spread of Ba–I bond distances ranging from 3.48–3.92 Å. Y3+ is bonded in an octahedral geometry to six I1- atoms. There are a spread of Y–I bond distances ranging from 2.97–3.08 Å. There are six inequivalent I1- sites. In the first I1- site, I1- is bonded in a distorted trigonal non-coplanar geometry to two Ba2+ and one Y3+ atom. In the second I1- site, I1- is bonded in a 2-coordinate geometry to two Ba2+ and one Y3+ atom. In the third I1- site, I1- is bonded in an L-shaped geometry to one Ba2+ and one Y3+ atom. In the fourth I1- site, I1- is bonded in a bent 120 degrees geometry to two Ba2+ atoms. In the fifth I1- site, I1- is bonded to four Ba2+ atoms to form a mixture of distorted edge and corner-sharing IBa4 tetrahedra. In the sixth I1- site, I1- is bonded in a 1-coordinate geometry to one Ba2+ and one Y3+ atom.
DOI: 10.17188/1300943
title: Materials Data on Li6FeO4 (SG:137) 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: 10.17188/1300944
title: Materials Data on Cr3Co5O16 (SG:8) 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: 10.17188/1300945
title: Materials Data on Li4Cr3Fe3(SbO8)2 (SG:8) 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: 10.17188/1300946
title: Materials Data on LiFeSbO4 (SG:95) 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: 10.17188/1300947
title: Materials Data on Li3Ti4MnO12 (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: 10.17188/1300948
title: Materials Data on Li4Fe5Cu3O16 (SG:8) 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: 10.17188/1300949
title: Materials Data on EuCrO3 (SG:221) 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: 10.17188/1300950
title: Materials Data on V4CrCuO12 (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: 10.17188/1300951
title: Materials Data on Li2V2SiGeO10 (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: 10.17188/1300952
title: Materials Data on Li2Mn2SnO6 (SG:64) 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