cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1737988
title: Materials Data on Lu2MgSe4 by Materials Project

description: MgLu2Se4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Mg2+ is bonded to seven Se2- atoms to form distorted MgSe7 pentagonal bipyramids that share corners with eight LuSe6 octahedra, edges with five LuSe6 octahedra, edges with two equivalent MgSe7 pentagonal bipyramids, and faces with two equivalent MgSe7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 10–65°. There are a spread of Mg–Se bond distances ranging from 2.79–3.17 Å. There are two inequivalent Lu3+ sites. In the first Lu3+ site, Lu3+ is bonded to six Se2- atoms to form LuSe6 octahedra that share corners with three equivalent LuSe6 octahedra, corners with four equivalent MgSe7 pentagonal bipyramids, edges with six LuSe6 octahedra, and an edgeedge with one MgSe7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 50–60°. There are a spread of Lu–Se bond distances ranging from 2.77–2.90 Å. In the second Lu3+ site, Lu3+ is bonded to six Se2- atoms to form LuSe6 octahedra that share corners with three equivalent LuSe6 octahedra, corners with four equivalent MgSe7 pentagonal bipyramids, edges with four LuSe6 octahedra, and edges with four equivalent MgSe7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 50–60°. There are a spread of Lu–Se bond distances ranging from 2.79–2.83 Å. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to three equivalent Mg2+ and two equivalent Lu3+ atoms to form a mixture of corner and edge-sharing SeLu2Mg3 square pyramids. In the second Se2- site, Se2- is bonded in a rectangular see-saw-like geometry to four Lu3+ atoms. In the third Se2- site, Se2- is bonded to two equivalent Mg2+ and three Lu3+ atoms to form a mixture of distorted corner and edge-sharing SeLu3Mg2 trigonal bipyramids. In the fourth Se2- site, Se2- is bonded to two equivalent Mg2+ and three Lu3+ atoms to form SeLu3Mg2 square pyramids that share corners with two equivalent SeLu2Mg3 square pyramids, corners with two equivalent SeLu3Mg2 trigonal bipyramids, edges with five SeLu3Mg2 square pyramids, and edges with three equivalent SeLu3Mg2 trigonal bipyramids.
DOI: 10.17188/1737989
title: Materials Data on AlF3 by Materials Project

description: AlF3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to six F1- atoms to form a mixture of edge and corner-sharing AlF6 octahedra. The corner-sharing octahedra tilt angles range from 1–2°. There are a spread of Al–F bond distances ranging from 1.79–1.86 Å. In the second Al3+ site, Al3+ is bonded to six F1- atoms to form a mixture of edge and corner-sharing AlF6 octahedra. The corner-sharing octahedra tilt angles range from 1–2°. There are a spread of Al–F bond distances ranging from 1.80–1.86 Å. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded in a linear geometry to two Al3+ atoms. In the second F1- site, F1- is bonded in a linear geometry to two Al3+ atoms. In the third F1- site, F1- is bonded in a linear geometry to two equivalent Al3+ atoms. In the fourth F1- site, F1- is bonded in a linear geometry to two equivalent Al3+ atoms. In the fifth F1- site, F1- is bonded in a water-like geometry to two Al3+ atoms. In the sixth F1- site, F1- is bonded in a water-like geometry to two Al3+ atoms.
DOI: 10.17188/1737990
title: Materials Data on Al2CuNi by Materials Project

description: Al2Cu(Ni) crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two Al2Cu(Ni) ribbons oriented in the (1, 0, 0) direction. Ni is bonded in a linear geometry to two equivalent Al atoms. Both Ni–Al bond lengths are 2.26 Å. Cu is bonded in a linear geometry to two equivalent Al atoms. Both Cu–Al bond lengths are 2.41 Å. Al is bonded in a linear geometry to one Ni and one Cu atom.
DOI: 10.17188/1737991
title: Materials Data on LiMnF4 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: 10.17188/1737992
title: Materials Data on GdI3O11 by Materials Project

description: GdO11I3 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one GdO11I3 sheet oriented in the (0, 1, 0) direction. Gd is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Gd–O bond distances ranging from 2.36–2.49 Å. There are eleven inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one I atom. The O–I bond length is 2.75 Å. In the second O site, O is bonded in a bent 150 degrees geometry to one Gd and one I atom. The O–I bond length is 1.84 Å. In the third O site, O is bonded in a bent 120 degrees geometry to one Gd and one I atom. The O–I bond length is 1.85 Å. In the fourth O site, O is bonded in a distorted single-bond geometry to one I atom. The O–I bond length is 1.84 Å. In the fifth O site, O is bonded in a bent 150 degrees geometry to one Gd and one I atom. The O–I bond length is 1.85 Å. In the sixth O site, O is bonded in a bent 120 degrees geometry to one Gd and one I atom. The O–I bond length is 1.84 Å. In the seventh O site, O is bonded in a 2-coordinate geometry to one Gd and one I atom. The O–I bond length is 1.85 Å. In the eighth O site, O is bonded in a bent 120 degrees geometry to one Gd and one I atom. The O–I bond length is 1.85 Å. In the ninth O site, O is bonded in a bent 120 degrees geometry to one Gd and one I atom. The O–I bond length is 1.84 Å. In the tenth O site, O is bonded in a single-bond geometry to one I atom. The O–I bond length is 1.81 Å. In the eleventh O site, O is bonded in a single-bond geometry to one Gd atom. There are three inequivalent I sites. In the first I site, I is bonded in a 3-coordinate geometry to four O atoms. In the second I site, I is bonded in a 3-coordinate geometry to three O atoms. In the third I site, I is bonded in a trigonal non-coplanar geometry to three O atoms.
DOI: 10.17188/1737994
title: Materials Data on LiCr(PO3)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: 10.17188/1737995
title: Materials Data on Co3Bi3N5 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: 10.17188/1737996
title: Materials Data on YU2(BRh)12 by Materials Project

description: U2Y(RhB)12 crystallizes in the tetragonal P-4m2 space group. The structure is three-dimensional. there are three inequivalent U sites. In the first U site, U is bonded in a 12-coordinate geometry to twelve Rh and twelve B atoms. There are a spread of U–Rh bond distances ranging from 2.96–3.18 Å. There are a spread of U–B bond distances ranging from 3.02–3.18 Å. In the second U site, U is bonded in a 12-coordinate geometry to twelve Rh and twelve B atoms. There are four shorter (2.96 Å) and eight longer (3.17 Å) U–Rh bond lengths. There are eight shorter (3.02 Å) and four longer (3.16 Å) U–B bond lengths. In the third U site, U is bonded in a 12-coordinate geometry to twelve Rh and twelve B atoms. There are four shorter (2.97 Å) and eight longer (3.18 Å) U–Rh bond lengths. There are eight shorter (3.02 Å) and four longer (3.20 Å) U–B bond lengths. Y is bonded in a 12-coordinate geometry to twelve Rh and twelve B atoms. There are four shorter (2.98 Å) and eight longer (3.18 Å) Y–Rh bond lengths. There are a spread of Y–B bond distances ranging from 3.03–3.19 Å. There are six inequivalent Rh sites. In the first Rh site, Rh is bonded in a 5-coordinate geometry to two equivalent U, one Y, and five B atoms. There are a spread of Rh–B bond distances ranging from 2.22–2.24 Å. In the second Rh site, Rh is bonded in a 5-coordinate geometry to three U and five B atoms. There are a spread of Rh–B bond distances ranging from 2.22–2.27 Å. In the third Rh site, Rh is bonded in a 5-coordinate geometry to one U, two equivalent Y, and five B atoms. There are a spread of Rh–B bond distances ranging from 2.21–2.28 Å. In the fourth Rh site, Rh is bonded in a 5-coordinate geometry to one U, two equivalent Y, and five B atoms. There are a spread of Rh–B bond distances ranging from 2.21–2.28 Å. In the fifth Rh site, Rh is bonded in a 5-coordinate geometry to two equivalent U, one Y, and five B atoms. There are two shorter (2.22 Å) and three longer (2.23 Å) Rh–B bond lengths. In the sixth Rh site, Rh is bonded in a 5-coordinate geometry to three U and five B atoms. There are a spread of Rh–B bond distances ranging from 2.22–2.26 Å. There are six inequivalent B sites. In the first B site, B is bonded in a 6-coordinate geometry to three U, five Rh, and one B atom. The B–B bond length is 1.78 Å. In the second B site, B is bonded in a 6-coordinate geometry to two equivalent U, one Y, five Rh, and one B atom. The B–B bond length is 1.78 Å. In the third B site, B is bonded in a 6-coordinate geometry to two equivalent U, one Y, five Rh, and one B atom. The B–B bond length is 1.78 Å. In the fourth B site, B is bonded in a 6-coordinate geometry to three U, five Rh, and one B atom. The B–B bond length is 1.78 Å. In the fifth B site, B is bonded in a 6-coordinate geometry to one U, two equivalent Y, five Rh, and one B atom. The B–B bond length is 1.81 Å. In the sixth B site, B is bonded in a 6-coordinate geometry to one U, two equivalent Y, five Rh, and one B atom. The B–B bond length is 1.80 Å.
DOI: 10.17188/1737997
title: Materials Data on CsCrAs2O7 by Materials Project

description: CsCrAs2O7 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Cs1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Cs–O bond distances ranging from 3.02–3.48 Å. Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six AsO4 tetrahedra. There are a spread of Cr–O bond distances ranging from 2.00–2.07 Å. There are two inequivalent As5+ sites. In the first As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with three equivalent CrO6 octahedra and a cornercorner with one AsO4 tetrahedra. The corner-sharing octahedra tilt angles range from 27–54°. There are a spread of As–O bond distances ranging from 1.70–1.81 Å. In the second As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with three equivalent CrO6 octahedra and a cornercorner with one AsO4 tetrahedra. The corner-sharing octahedra tilt angles range from 18–47°. There are a spread of As–O bond distances ranging from 1.68–1.81 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cs1+, one Cr3+, and one As5+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Cs1+, one Cr3+, and one As5+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Cs1+, one Cr3+, and one As5+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Cs1+, one Cr3+, and one As5+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Cs1+, one Cr3+, and one As5+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cs1+, one Cr3+, and one As5+ atom. In the seventh O2- site, O2- is bonded in a bent 120 degrees geometry to one Cs1+ and two As5+ atoms.
DOI: 10.17188/1737998
title: Materials Data on MnGaN2 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: 10.17188/1737999
title: Materials Data on CsTmP2O7 by Materials Project

description: CsTmP2O7 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Cs1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Cs–O bond distances ranging from 3.09–3.60 Å. Tm3+ is bonded to six O2- atoms to form TmO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Tm–O bond distances ranging from 2.18–2.25 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 TmO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 15–48°. There is three shorter (1.53 Å) and one longer (1.64 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 three equivalent TmO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 13–45°. There are a spread of P–O bond distances ranging from 1.52–1.63 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to one Cs1+, one Tm3+, and one P5+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Cs1+ and two P5+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Cs1+, one Tm3+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Cs1+, one Tm3+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Cs1+, one Tm3+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Cs1+, one Tm3+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted linear geometry to one Cs1+, one Tm3+, and one P5+ atom.
DOI: 10.17188/1738000
title: Materials Data on Li3MnCoO5 by Materials Project

description: Li3MnCoO5 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are four 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 MnO6 octahedra, corners with four equivalent LiO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–6°. There are four shorter (2.05 Å) and two longer (2.35 Å) Li–O bond lengths. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with four equivalent MnO6 octahedra, edges with four equivalent MnO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–12°. There are a spread of Li–O bond distances ranging from 1.93–2.22 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share a cornercorner with one MnO6 octahedra, edges with two equivalent MnO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedral tilt angles are 10°. There are a spread of Li–O bond distances ranging from 2.03–2.43 Å. In the fourth Li1+ site, Li1+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–6°. There are four shorter (2.11 Å) and two longer (2.19 Å) Li–O bond lengths. Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO6 octahedra, edges with four equivalent MnO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–12°. There are a spread of Mn–O bond distances ranging from 1.86–2.04 Å. Co4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Co–O bond distances ranging from 1.78–2.46 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to four Li1+ and two equivalent Co4+ atoms to form a mixture of distorted corner and edge-sharing OLi4Co2 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. In the second O2- site, O2- is bonded to three Li1+ and three equivalent Mn3+ atoms to form distorted OLi3Mn3 octahedra that share corners with five OLi5Co octahedra and edges with ten OLi4Co2 octahedra. The corner-sharing octahedra tilt angles range from 7–11°. In the third O2- site, O2- is bonded to five Li1+ and one Co4+ atom to form OLi5Co octahedra that share corners with six OLi3Mn3 octahedra and edges with eight OLi4Co2 octahedra. The corner-sharing octahedra tilt angles range from 0–11°. In the fourth O2- site, O2- is bonded to three equivalent Li1+, two equivalent Mn3+, and one Co4+ atom to form a mixture of distorted corner and edge-sharing OLi3Mn2Co octahedra. The corner-sharing octahedra tilt angles range from 4–11°. In the fifth O2- site, O2- is bonded in a 6-coordinate geometry to three Li1+, one Mn3+, and two equivalent Co4+ atoms.
DOI: 10.17188/1738001
title: Materials Data on Ba8Si43Ni3 by Materials Project

description: Ba8Ni3Si43 crystallizes in the trigonal R32 space group. The structure is three-dimensional. there are three inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 4-coordinate geometry to twenty Si+0.47- atoms. There are a spread of Ba–Si bond distances ranging from 3.24–3.60 Å. In the second Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to ten Si+0.47- atoms. There are a spread of Ba–Si bond distances ranging from 3.40–3.74 Å. In the third Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to ten Si+0.47- atoms. There are a spread of Ba–Si bond distances ranging from 3.40–3.74 Å. Ni+1.33+ is bonded in a tetrahedral geometry to four Si+0.47- atoms. All Ni–Si bond lengths are 2.26 Å. There are nine inequivalent Si+0.47- sites. In the first Si+0.47- site, Si+0.47- is bonded to four Ba2+ and four Si+0.47- atoms to form distorted corner-sharing SiBa4Si4 tetrahedra. There are two shorter (2.45 Å) and two longer (2.46 Å) Si–Si bond lengths. In the second Si+0.47- site, Si+0.47- is bonded in a 8-coordinate geometry to three Ba2+, one Ni+1.33+, and three Si+0.47- atoms. There are two shorter (2.43 Å) and one longer (2.57 Å) Si–Si bond lengths. In the third Si+0.47- site, Si+0.47- is bonded in a 7-coordinate geometry to three Ba2+ and four Si+0.47- atoms. There are two shorter (2.41 Å) and one longer (2.51 Å) Si–Si bond lengths. In the fourth Si+0.47- site, Si+0.47- is bonded in a 7-coordinate geometry to three Ba2+ and four Si+0.47- atoms. There are one shorter (2.41 Å) and one longer (2.42 Å) Si–Si bond lengths. In the fifth Si+0.47- site, Si+0.47- is bonded in a 8-coordinate geometry to three Ba2+, one Ni+1.33+, and three Si+0.47- atoms. Both Si–Si bond lengths are 2.43 Å. In the sixth Si+0.47- site, Si+0.47- is bonded in a distorted body-centered cubic geometry to one Ba2+ and four Si+0.47- atoms. The Si–Si bond length is 2.37 Å. In the seventh Si+0.47- site, Si+0.47- is bonded in a 5-coordinate geometry to one Ba2+ and four Si+0.47- atoms. The Si–Si bond length is 2.36 Å. In the eighth Si+0.47- site, Si+0.47- is bonded in a 5-coordinate geometry to one Ba2+ and four Si+0.47- atoms. The Si–Si bond length is 2.35 Å. In the ninth Si+0.47- site, Si+0.47- is bonded in a 8-coordinate geometry to one Ba2+ and four Si+0.47- atoms. The Si–Si bond length is 2.36 Å.
DOI: 10.17188/1738003
title: Materials Data on Li2FeF6 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: 10.17188/1738004
title: Materials Data on DyAgSe2 by Materials Project

description: DyAgSe2 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. Dy3+ is bonded to six Se2- atoms to form DySe6 octahedra that share corners with four equivalent DySe6 octahedra, corners with six equivalent AgSe4 trigonal pyramids, edges with four equivalent DySe6 octahedra, and edges with three equivalent AgSe4 trigonal pyramids. The corner-sharing octahedra tilt angles range from 44–51°. There are a spread of Dy–Se bond distances ranging from 2.87–2.91 Å. Ag1+ is bonded to four Se2- atoms to form distorted AgSe4 trigonal pyramids that share corners with six equivalent DySe6 octahedra, corners with four equivalent AgSe4 trigonal pyramids, and edges with three equivalent DySe6 octahedra. The corner-sharing octahedra tilt angles range from 27–70°. There are a spread of Ag–Se bond distances ranging from 2.72–2.76 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to three equivalent Dy3+ and two equivalent Ag1+ atoms to form a mixture of distorted edge and corner-sharing SeDy3Ag2 trigonal bipyramids. In the second Se2- site, Se2- is bonded to three equivalent Dy3+ and two equivalent Ag1+ atoms to form a mixture of distorted edge and corner-sharing SeDy3Ag2 square pyramids.
DOI: 10.17188/1738005
title: Materials Data on La2Al3Sn by Materials Project

description: La2Al3Sn is hexagonal omega structure-derived structured and crystallizes in the orthorhombic Pmm2 space group. The structure is three-dimensional. there are two inequivalent La sites. In the first La site, La is bonded to ten Al and two equivalent Sn atoms to form a mixture of edge and face-sharing LaAl10Sn2 cuboctahedra. There are a spread of La–Al bond distances ranging from 3.34–3.43 Å. Both La–Sn bond lengths are 3.46 Å. In the second La site, La is bonded to eight Al and four equivalent Sn atoms to form a mixture of edge and face-sharing LaAl8Sn4 cuboctahedra. There are a spread of La–Al bond distances ranging from 3.38–3.52 Å. All La–Sn bond lengths are 3.43 Å. There are three inequivalent Al sites. In the first Al site, Al is bonded in a 9-coordinate geometry to six La and three Al atoms. There are one shorter (2.54 Å) and two longer (2.55 Å) Al–Al bond lengths. In the second Al site, Al is bonded in a 2-coordinate geometry to six La, one Al, and two equivalent Sn atoms. Both Al–Sn bond lengths are 2.67 Å. In the third Al site, Al is bonded in a 1-coordinate geometry to six La, two equivalent Al, and one Sn atom. The Al–Sn bond length is 2.67 Å. Sn is bonded in a 3-coordinate geometry to six La and three Al atoms.
DOI: 10.17188/1738006
title: Materials Data on LiFe2(BO3)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: 10.17188/1738007
title: Materials Data on Li2MnSi3O8 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