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DOE OSTI2020

Materials Data on Li4Ni5Sb3O16 by Materials Project

Li4Ni5Sb3O16 is Spinel-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four SbO6 octahedra and corners with eight NiO6 octahedra. The corner-sharing octahedra tilt angles range from 53–63°. There are a spread of Li–O bond distances ranging from 1.98–2.15 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 trigonal pyramids that share a cornercorner with one SbO6 octahedra, corners with five NiO6 octahedra, an edgeedge with one NiO6 octahedra, and edges with two equivalent SbO6 octahedra. The corner-sharing octahedra tilt angles range from 54–68°. There are a spread of Li–O bond distances ranging from 1.78–2.14 Å. In the third 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 1.80–1.97 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with five SbO6 octahedra and corners with seven NiO6 octahedra. The corner-sharing octahedra tilt angles range from 58–61°. There are a spread of Li–O bond distances ranging from 1.98–2.02 Å. There are five inequivalent Ni+2.60+ sites. In the first Ni+2.60+ site, Ni+2.60+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with two equivalent SbO6 octahedra, corners with four NiO6 octahedra, corners with three equivalent LiO4 tetrahedra, an edgeedge with one NiO6 octahedra, and edges with two equivalent SbO6 octahedra. The corner-sharing octahedra tilt angles range from 53–55°. There are a spread of Ni–O bond distances ranging from 2.06–2.20 Å. In the second Ni+2.60+ site, Ni+2.60+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with two equivalent NiO6 octahedra, corners with three LiO4 tetrahedra, an edgeedge with one NiO6 octahedra, edges with four equivalent SbO6 octahedra, and an edgeedge with one LiO4 trigonal pyramid. The corner-sharing octahedral tilt angles are 51°. There are a spread of Ni–O bond distances ranging from 2.03–2.11 Å. In the third Ni+2.60+ site, Ni+2.60+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with two equivalent NiO6 octahedra, corners with four equivalent SbO6 octahedra, corners with three equivalent LiO4 tetrahedra, corners with three equivalent LiO4 trigonal pyramids, an edgeedge with one SbO6 octahedra, and edges with two NiO6 octahedra. The corner-sharing octahedra tilt angles range from 51–53°. There are a spread of Ni–O bond distances ranging from 2.09–2.26 Å. In the fourth Ni+2.60+ site, Ni+2.60+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with two equivalent NiO6 octahedra, corners with three LiO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, edges with two equivalent SbO6 octahedra, and edges with three NiO6 octahedra. The corner-sharing octahedral tilt angles are 53°. There are a spread of Ni–O bond distances ranging from 1.95–2.02 Å. In the fifth Ni+2.60+ site, Ni+2.60+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with two equivalent NiO6 octahedra, corners with three LiO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, edges with two equivalent SbO6 octahedra, and edges with three NiO6 octahedra. The corner-sharing octahedral tilt angles are 53°. There are a spread of Ni–O bond distances ranging from 1.95–2.02 Å. There are two inequivalent Sb5+ sites. In the first Sb5+ site, Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with two equivalent NiO6 octahedra, corners with three LiO4 tetrahedra, edges with two equivalent SbO6 octahedra, edges with three NiO6 octahedra, and an edgeedge with one LiO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 52–53°. There are a spread of Sb–O bond distances ranging from 1.97–2.05 Å. In the second Sb5+ site, Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with two equivalent NiO6 octahedra, corners with three LiO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, and edges with five NiO6 octahedra. The corner-sharing octahedral tilt angles are 55°. There are a spread of Sb–O bond distances ranging from 2.01–2.03 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Ni+2.60+, and one Sb5+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, one Ni+2.60+, and two equivalent Sb5+ atoms. In the third O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Ni+2.60+, and two equivalent Sb5+ atoms. In the fourth O2- site, O2- is bonded to one Li1+, one Ni+2.60+, and two equivalent Sb5+ atoms to form distorted OLiNiSb2 tetrahedra that share corners with four OLiNi2Sb tetrahedra and a cornercorner with one OLiNi3 trigonal pyramid. In the fifth O2- site, O2- is bonded to one Li1+, two Ni+2.60+, and one Sb5+ atom to form distorted OLiNi2Sb tetrahedra that share corners with two equivalent OLiNi3 tetrahedra, corners with three equivalent OLiNi2Sb trigonal pyramids, and an edgeedge with one OLiNi3 trigonal pyramid. In the sixth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Ni+2.60+, and one Sb5+ atom. In the seventh O2- site, O2- is bonded to one Li1+, two Ni+2.60+, and one Sb5+ atom to form distorted OLiNi2Sb tetrahedra that share corners with three OLiNiSb2 tetrahedra, corners with two OLiNi3 trigonal pyramids, and an edgeedge with one OLiNi2Sb tetrahedra. In the eighth O2- site, O2- is bonded to one Li1+, two Ni+2.60+, and one Sb5+ atom to form distorted OLiNi2Sb tetrahedra that share corners with three OLiNiSb2 tetrahedra, corners with two OLiNi3 trigonal pyramids, and an edgeedge with one OLiNi2Sb tetrahedra. The O–Sb bond length is 1.97 Å. In the ninth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Ni+2.60+, and two equivalent Sb5+ atoms. In the tenth O2- site, O2- is bonded to one Li1+ and three Ni+2.60+ atoms to form distorted OLiNi3 trigonal pyramids that share corners with five OLiNiSb2 tetrahedra, corners with two equivalent OLiNi2Sb trigonal pyramids, and an edgeedge with one OLiNi2Sb tetrahedra. In the eleventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Ni+2.60+, and one Sb5+ atom. In the twelfth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Ni+2.60+, and one Sb5+ atom. In the thirteenth O2- site, O2- is bonded to one Li1+, two Ni+2.60+, and one Sb5+ atom to form distorted OLiNi2Sb trigonal pyramids that share corners with five OLiNi2Sb tetrahedra, corners with two equivalent OLiNi3 trigonal pyramids, and an edgeedge with one OLiNi3 tetrahedra. In the fourteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Ni+2.60+, and one Sb5+ atom. In the fifteenth O2- site, O2- is bonded to one Li1+ and three Ni+2.60+ atoms to form distorted OLiNi3 tetrahedra that share corners with two equivalent OLiNi2Sb tetrahedra, corners with two equivalent OLiNi3 trigonal pyramids, and an edgeedge with one OLiNi2Sb trigonal pyramid. In the sixteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Ni+2.60+, and one Sb5+ atom. The O–Sb bond length is 1.97 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li4Ni3Sb5O16 by Materials Project

Li4Ni3Sb5O16 is Hausmannite-derived structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are four inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with five NiO6 octahedra and corners with seven SbO6 octahedra. The corner-sharing octahedra tilt angles range from 54–62°. There are a spread of Li–O bond distances ranging from 1.96–2.25 Å. In the second 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 1.83–2.10 Å. In the third 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 1.88–2.02 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four NiO6 octahedra and corners with five SbO6 octahedra. The corner-sharing octahedra tilt angles range from 54–59°. There are two shorter (2.06 Å) and two longer (2.11 Å) Li–O bond lengths. There are two inequivalent Ni+2.33+ sites. In the first Ni+2.33+ site, Ni+2.33+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with two equivalent SbO6 octahedra, corners with three LiO4 tetrahedra, and edges with four equivalent SbO6 octahedra. The corner-sharing octahedral tilt angles are 53°. There are a spread of Ni–O bond distances ranging from 2.11–2.13 Å. In the second Ni+2.33+ site, Ni+2.33+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with three LiO4 tetrahedra, edges with two equivalent NiO6 octahedra, and edges with three SbO6 octahedra. There are a spread of Ni–O bond distances ranging from 2.07–2.16 Å. There are four inequivalent Sb+4.20+ sites. In the first Sb+4.20+ site, Sb+4.20+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with two equivalent SbO6 octahedra, corners with three LiO4 tetrahedra, edges with two equivalent NiO6 octahedra, and edges with two equivalent SbO6 octahedra. The corner-sharing octahedral tilt angles are 53°. There are a spread of Sb–O bond distances ranging from 1.98–2.07 Å. In the second Sb+4.20+ site, Sb+4.20+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Sb–O bond distances ranging from 1.98–2.69 Å. In the third Sb+4.20+ site, Sb+4.20+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with three LiO4 tetrahedra, an edgeedge with one SbO6 octahedra, and edges with four equivalent NiO6 octahedra. There are a spread of Sb–O bond distances ranging from 1.98–2.05 Å. In the fourth Sb+4.20+ site, Sb+4.20+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with two equivalent NiO6 octahedra, corners with four equivalent SbO6 octahedra, corners with three equivalent LiO4 tetrahedra, an edgeedge with one SbO6 octahedra, and edges with two equivalent NiO6 octahedra. The corner-sharing octahedral tilt angles are 53°. There are a spread of Sb–O bond distances ranging from 2.00–2.53 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Ni+2.33+, and two Sb+4.20+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+ and three Sb+4.20+ atoms. In the third O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Ni+2.33+, and two equivalent Sb+4.20+ atoms. In the fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Ni+2.33+, and two equivalent Sb+4.20+ atoms. In the fifth O2- site, O2- is bonded to one Li1+, two equivalent Ni+2.33+, and one Sb+4.20+ atom to form distorted corner-sharing OLiNi2Sb tetrahedra. In the sixth O2- site, O2- is bonded to one Li1+, one Ni+2.33+, and two Sb+4.20+ atoms to form distorted OLiNiSb2 tetrahedra that share a cornercorner with one OLiNiSb2 tetrahedra, a cornercorner with one OLiNi2Sb trigonal pyramid, and an edgeedge with one OLiNiSb2 tetrahedra. In the seventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Sb+4.20+ atoms. In the eighth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, two equivalent Ni+2.33+, and one Sb+4.20+ atom. In the ninth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Ni+2.33+, and two Sb+4.20+ atoms. In the tenth O2- site, O2- is bonded to one Li1+, two equivalent Ni+2.33+, and one Sb+4.20+ atom to form distorted corner-sharing OLiNi2Sb trigonal pyramids. In the eleventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Ni+2.33+, and two Sb+4.20+ atoms. In the twelfth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two equivalent Ni+2.33+, and one Sb+4.20+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li3Ni(SbO3)4 by Materials Project

Li3Ni(SbO3)4 is Ilmenite-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.02–2.35 Å. In the second Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.02–2.32 Å. In the third Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.01–2.37 Å. Ni3+ is bonded to six O2- atoms to form distorted NiO6 octahedra that share corners with three SbO6 octahedra, edges with three SbO6 octahedra, and a faceface with one SbO6 octahedra. The corner-sharing octahedra tilt angles range from 59–60°. There are a spread of Ni–O bond distances ranging from 2.05–2.14 Å. There are four inequivalent Sb+4.50+ sites. In the first Sb+4.50+ site, Sb+4.50+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with six SbO6 octahedra and an edgeedge with one NiO6 octahedra. The corner-sharing octahedra tilt angles range from 41–44°. There are a spread of Sb–O bond distances ranging from 2.00–2.11 Å. In the second Sb+4.50+ site, Sb+4.50+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with six SbO6 octahedra and edges with two equivalent NiO6 octahedra. The corner-sharing octahedra tilt angles range from 42–46°. There are a spread of Sb–O bond distances ranging from 2.00–2.13 Å. In the third Sb+4.50+ site, Sb+4.50+ is bonded to six O2- atoms to form SbO6 octahedra that share a cornercorner with one NiO6 octahedra, corners with six SbO6 octahedra, and a faceface with one NiO6 octahedra. The corner-sharing octahedra tilt angles range from 41–59°. There are a spread of Sb–O bond distances ranging from 2.01–2.14 Å. In the fourth Sb+4.50+ site, Sb+4.50+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with two equivalent NiO6 octahedra and corners with six SbO6 octahedra. The corner-sharing octahedra tilt angles range from 41–60°. There are a spread of Sb–O bond distances ranging from 2.01–2.06 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted see-saw-like geometry to one Li1+, one Ni3+, and two Sb+4.50+ atoms. In the second O2- site, O2- is bonded to two Li1+ and two Sb+4.50+ atoms to form distorted OLi2Sb2 trigonal pyramids that share corners with six OLiNiSb2 trigonal pyramids and an edgeedge with one OLi2Sb2 trigonal pyramid. In the third O2- site, O2- is bonded to two Li1+ and two Sb+4.50+ atoms to form distorted OLi2Sb2 trigonal pyramids that share corners with four OLiNiSb2 trigonal pyramids and edges with two OLi2Sb2 trigonal pyramids. In the fourth O2- site, O2- is bonded to one Li1+, one Ni3+, and two Sb+4.50+ atoms to form a mixture of distorted edge and corner-sharing OLiNiSb2 trigonal pyramids. In the fifth O2- site, O2- is bonded to two Li1+ and two Sb+4.50+ atoms to form a mixture of distorted edge and corner-sharing OLi2Sb2 trigonal pyramids. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+ and two Sb+4.50+ atoms. In the seventh O2- site, O2- is bonded in a distorted see-saw-like geometry to one Li1+, one Ni3+, and two Sb+4.50+ atoms. In the eighth O2- site, O2- is bonded in a distorted see-saw-like geometry to one Li1+, one Ni3+, and two Sb+4.50+ atoms. In the ninth O2- site, O2- is bonded in a distorted see-saw-like geometry to one Li1+, one Ni3+, and two Sb+4.50+ atoms. In the tenth O2- site, O2- is bonded in a distorted see-saw-like geometry to two Li1+ and two Sb+4.50+ atoms. In the eleventh O2- site, O2- is bonded in a distorted see-saw-like geometry to one Li1+, one Ni3+, and two Sb+4.50+ atoms. In the twelfth O2- site, O2- is bonded to two Li1+ and two Sb+4.50+ atoms to form distorted OLi2Sb2 trigonal pyramids that share corners with six OLi2Sb2 trigonal pyramids and an edgeedge with one OLiNiSb2 trigonal pyramid.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2Ni3SbO8 by Materials Project

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

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2Ni2SbO6 by Materials Project

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

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li3Ni2SbO6 by Materials Project

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

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2Ni3SbO8 by Materials Project

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

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiNiSbO4 by Materials Project

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

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li4Ni5SbO12 by Materials Project

Li4Ni5SbO12 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Li1+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 2.00–2.05 Å. There are three inequivalent Ni3+ sites. In the first Ni3+ site, Ni3+ is bonded to six O2- atoms to form edge-sharing NiO6 octahedra. There are a spread of Ni–O bond distances ranging from 1.91–2.03 Å. In the second Ni3+ site, Ni3+ is bonded to six O2- atoms to form NiO6 octahedra that share edges with three equivalent NiO6 octahedra and edges with three equivalent SbO6 octahedra. There are a spread of Ni–O bond distances ranging from 1.98–2.12 Å. In the third Ni3+ site, Ni3+ is bonded to six O2- atoms to form edge-sharing NiO6 octahedra. There is two shorter (1.93 Å) and four longer (2.05 Å) Ni–O bond length. Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share edges with six equivalent NiO6 octahedra. There are two shorter (2.00 Å) and four longer (2.02 Å) Sb–O bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Li1+, two equivalent Ni3+, and one Sb5+ atom to form distorted OLi2Ni2Sb square pyramids that share corners with three equivalent OLi2Ni2Sb square pyramids, corners with two equivalent OLi2Ni3 trigonal bipyramids, edges with four equivalent OLi2Ni2Sb square pyramids, and an edgeedge with one OLi2Ni3 trigonal bipyramid. In the second O2- site, O2- is bonded to two equivalent Li1+ and three Ni3+ atoms to form distorted OLi2Ni3 trigonal bipyramids that share corners with two equivalent OLi2Ni2Sb square pyramids, corners with three equivalent OLi2Ni3 trigonal bipyramids, an edgeedge with one OLi2Ni2Sb square pyramid, and edges with four equivalent OLi2Ni3 trigonal bipyramids. In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Ni3+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ni3+ and one Sb5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li3Ni3SbO8 by Materials Project

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

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li4Ni3Sb5O16 by Materials Project

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

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li3Ni4SbO8 by Materials Project

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

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2Ni2SbO6 by Materials Project

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

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li5Ni3(SbO5)2 by Materials Project

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

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li4Ni3SbO8 by Materials Project

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

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2Ni3SbO8 by Materials Project

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

36 MATERIALS SCIENCE↗