cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1753369
title: Materials Data on Li2YbIn by Materials Project

description: Li2YbIn is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Li is bonded in a body-centered cubic geometry to four equivalent Yb and four equivalent In atoms. All Li–Yb bond lengths are 3.06 Å. All Li–In bond lengths are 3.06 Å. Yb is bonded in a 8-coordinate geometry to eight equivalent Li and six equivalent In atoms. All Yb–In bond lengths are 3.54 Å. In is bonded in a distorted body-centered cubic geometry to eight equivalent Li and six equivalent Yb atoms.
DOI: 10.17188/1753370
title: Materials Data on V4O7F5 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: 10.17188/1753371
title: Materials Data on Co6WN4 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: 10.17188/1753372
title: Materials Data on MgU2(SiO8)2 by Materials Project

description: MgU2(SiO8)2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Mg is bonded to six O atoms to form MgO6 octahedra that share corners with two equivalent SiO4 tetrahedra. There are two shorter (1.96 Å) and four longer (2.07 Å) Mg–O bond lengths. U is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of U–O bond distances ranging from 1.81–2.56 Å. Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one MgO6 octahedra. The corner-sharing octahedral tilt angles are 20°. There is two shorter (1.63 Å) and two longer (1.65 Å) Si–O bond length. There are six inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to one U and one Si atom. In the second O site, O is bonded in a bent 150 degrees geometry to one Mg and one Si atom. In the third O site, O is bonded in a 1-coordinate geometry to two equivalent U and one Si atom. In the fourth O site, O is bonded in a single-bond geometry to one U atom. In the fifth O site, O is bonded in a single-bond geometry to one U atom. In the sixth O site, O is bonded in a single-bond geometry to one Mg atom.
DOI: 10.17188/1753373
title: Materials Data on K2NaPrBr6 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: 10.17188/1753374
title: Materials Data on Tb4BClO7 by Materials Project

description: Tb4BO7Cl crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are four inequivalent Tb3+ sites. In the first Tb3+ site, Tb3+ is bonded in a 6-coordinate geometry to six O2- and one Cl1- atom. There are a spread of Tb–O bond distances ranging from 2.23–2.36 Å. The Tb–Cl bond length is 3.16 Å. In the second Tb3+ site, Tb3+ is bonded in a 7-coordinate geometry to six O2- and one Cl1- atom. There are a spread of Tb–O bond distances ranging from 2.29–2.44 Å. The Tb–Cl bond length is 3.01 Å. In the third Tb3+ site, Tb3+ is bonded in a 8-coordinate geometry to seven O2- and one Cl1- atom. There are a spread of Tb–O bond distances ranging from 2.26–2.81 Å. The Tb–Cl bond length is 3.20 Å. In the fourth Tb3+ site, Tb3+ is bonded in a 5-coordinate geometry to five O2- and two equivalent Cl1- atoms. There are a spread of Tb–O bond distances ranging from 2.22–2.37 Å. There are one shorter (2.96 Å) and one longer (3.20 Å) Tb–Cl bond lengths. B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.37–1.39 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded to four Tb3+ atoms to form a mixture of edge and corner-sharing OTb4 tetrahedra. In the second O2- site, O2- is bonded to four Tb3+ atoms to form a mixture of edge and corner-sharing OTb4 tetrahedra. In the third O2- site, O2- is bonded in a 1-coordinate geometry to three Tb3+ and one B3+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Tb3+ and one B3+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to three Tb3+ and one B3+ atom. In the sixth O2- site, O2- is bonded to four Tb3+ atoms to form a mixture of edge and corner-sharing OTb4 tetrahedra. In the seventh O2- site, O2- is bonded to four Tb3+ atoms to form a mixture of distorted edge and corner-sharing OTb4 tetrahedra. Cl1- is bonded in a 2-coordinate geometry to five Tb3+ atoms.
DOI: 10.17188/1753375
title: Materials Data on YSiO3 by Materials Project

description: YSiO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Y is bonded to twelve equivalent O atoms to form YO12 cuboctahedra that share corners with twelve equivalent YO12 cuboctahedra, faces with six equivalent YO12 cuboctahedra, and faces with eight equivalent SiO6 octahedra. All Y–O bond lengths are 2.63 Å. Si is bonded to six equivalent O atoms to form SiO6 octahedra that share corners with six equivalent SiO6 octahedra and faces with eight equivalent YO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Si–O bond lengths are 1.86 Å. O is bonded in a distorted linear geometry to four equivalent Y and two equivalent Si atoms.
DOI: 10.17188/1753376
title: Materials Data on Y2MgGa by Materials Project

description: MgY2Ga crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two MgY2Ga ribbons oriented in the (1, 0, 0) direction. Mg is bonded in a linear geometry to two equivalent Y atoms. Both Mg–Y bond lengths are 3.45 Å. Y is bonded in a linear geometry to one Mg and one Ga atom. The Y–Ga bond length is 2.80 Å. Ga is bonded in a linear geometry to two equivalent Y atoms.
DOI: 10.17188/1753377
title: Materials Data on Na3Pu by Materials Project

description: Na3Pu crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Na is bonded in a 2-coordinate geometry to six equivalent Na and four equivalent Pu atoms. There are four shorter (3.54 Å) and two longer (3.79 Å) Na–Na bond lengths. There are two shorter (3.64 Å) and two longer (3.93 Å) Na–Pu bond lengths. Pu is bonded to twelve equivalent Na atoms to form a mixture of corner and face-sharing PuNa12 cuboctahedra.
DOI: 10.17188/1753378
title: Materials Data on Yb3Ga8Ir3 by Materials Project

description: Yb3Ir3Ga8 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. there are two inequivalent Yb sites. In the first Yb site, Yb is bonded in a 12-coordinate geometry to four equivalent Ir and twelve Ga atoms. All Yb–Ir bond lengths are 3.44 Å. There are four shorter (3.20 Å) and eight longer (3.28 Å) Yb–Ga bond lengths. In the second Yb site, Yb is bonded in a 12-coordinate geometry to four Ir and eight Ga atoms. There are two shorter (3.05 Å) and two longer (3.07 Å) Yb–Ir bond lengths. There are four shorter (3.02 Å) and four longer (3.19 Å) Yb–Ga bond lengths. There are two inequivalent Ir sites. In the first Ir site, Ir is bonded in a 8-coordinate geometry to four equivalent Yb and four equivalent Ga atoms. All Ir–Ga bond lengths are 2.56 Å. In the second Ir site, Ir is bonded in a 12-coordinate geometry to four Yb and six Ga atoms. There are two shorter (2.54 Å) and four longer (2.62 Å) Ir–Ga bond lengths. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded in a 9-coordinate geometry to three Yb, three Ir, and three equivalent Ga atoms. There are two shorter (2.66 Å) and one longer (2.74 Å) Ga–Ga bond lengths. In the second Ga site, Ga is bonded in a 1-coordinate geometry to four Yb, one Ir, and three equivalent Ga atoms.
DOI: 10.17188/1753379
title: Materials Data on LiCo2(PO4)2 by Materials Project

description: LiCo2(PO4)2 crystallizes in the orthorhombic Pca2_1 space group. The structure is three-dimensional. Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four CoO4 tetrahedra and corners with four PO4 tetrahedra. There are a spread of Li–O bond distances ranging from 2.01–2.10 Å. There are two inequivalent Co+2.50+ sites. In the first Co+2.50+ site, Co+2.50+ is bonded to four O2- atoms to form CoO4 tetrahedra that share corners with two equivalent LiO4 tetrahedra and corners with four PO4 tetrahedra. There are a spread of Co–O bond distances ranging from 1.96–2.03 Å. In the second Co+2.50+ site, Co+2.50+ is bonded to four O2- atoms to form CoO4 tetrahedra that share corners with two equivalent LiO4 tetrahedra and corners with four PO4 tetrahedra. There are a spread of Co–O bond distances ranging from 1.83–1.91 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 two equivalent LiO4 tetrahedra and corners with four CoO4 tetrahedra. 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 corners with two equivalent LiO4 tetrahedra and corners with four CoO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.52–1.59 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Co+2.50+, and one P5+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Co+2.50+ and one P5+ atom. In the third O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Co+2.50+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Co+2.50+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Co+2.50+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a trigonal non-coplanar geometry to one Li1+, one Co+2.50+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Co+2.50+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Co+2.50+ and one P5+ atom.
DOI: 10.17188/1753380
title: Materials Data on RbS by Materials Project

description: RbS crystallizes in the monoclinic C2/m space group. The structure is one-dimensional and consists of two RbS ribbons oriented in the (0, 0, 1) direction. Rb1+ is bonded in a linear geometry to two equivalent S1- atoms. Both Rb–S bond lengths are 3.18 Å. S1- is bonded in a linear geometry to two equivalent Rb1+ atoms.
DOI: 10.17188/1753383
title: Materials Data on K3GaI6 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: 10.17188/1753384
title: Materials Data on K3Hf4Ag2F23 by Materials Project

description: K3Hf4Ag2F23 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 5-coordinate geometry to eight F1- atoms. There are a spread of K–F bond distances ranging from 2.64–3.12 Å. In the second K1+ site, K1+ is bonded in a 6-coordinate geometry to six F1- atoms. There are four shorter (2.71 Å) and two longer (2.91 Å) K–F bond lengths. There are two inequivalent Hf4+ sites. In the first Hf4+ site, Hf4+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Hf–F bond distances ranging from 1.99–2.25 Å. In the second Hf4+ site, Hf4+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Hf–F bond distances ranging from 2.01–2.27 Å. Ag2+ is bonded in a 5-coordinate geometry to seven F1- atoms. There are a spread of Ag–F bond distances ranging from 2.10–2.73 Å. There are twelve inequivalent F1- sites. In the first F1- site, F1- is bonded in a 3-coordinate geometry to one K1+, one Hf4+, and one Ag2+ atom. In the second F1- site, F1- is bonded in a linear geometry to two equivalent Hf4+ atoms. In the third F1- site, F1- is bonded in a bent 120 degrees geometry to two Hf4+ atoms. In the fourth F1- site, F1- is bonded in a distorted trigonal planar geometry to one K1+ and two Hf4+ atoms. In the fifth F1- site, F1- is bonded in a 3-coordinate geometry to one K1+ and two Hf4+ atoms. In the sixth F1- site, F1- is bonded in a 1-coordinate geometry to two K1+, one Hf4+, and one Ag2+ atom. In the seventh F1- site, F1- is bonded in a 3-coordinate geometry to one K1+, one Hf4+, and one Ag2+ atom. In the eighth F1- site, F1- is bonded in a 1-coordinate geometry to one K1+, one Hf4+, and one Ag2+ atom. In the ninth F1- site, F1- is bonded in a 3-coordinate geometry to two K1+, one Hf4+, and one Ag2+ atom. In the tenth F1- site, F1- is bonded in a linear geometry to one Hf4+ and one Ag2+ atom. In the eleventh F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Hf4+ and one Ag2+ atom. In the twelfth F1- site, F1- is bonded in a 2-coordinate geometry to two equivalent K1+ and two Hf4+ atoms.
DOI: 10.17188/1753385
title: Materials Data on Cs2U(PdS2)3 by Materials Project

description: Cs2U(PdS2)3 crystallizes in the orthorhombic Fmmm space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 8-coordinate geometry to eight S2- atoms. All Cs–S bond lengths are 3.50 Å. In the second Cs1+ site, Cs1+ is bonded in a 10-coordinate geometry to ten S2- atoms. There are a spread of Cs–S bond distances ranging from 3.82–4.02 Å. U4+ is bonded in a distorted pentagonal pyramidal geometry to six S2- atoms. There are four shorter (2.68 Å) and two longer (2.71 Å) U–S bond lengths. There are two inequivalent Pd2+ sites. In the first Pd2+ site, Pd2+ is bonded in a square co-planar geometry to four S2- atoms. There are two shorter (2.38 Å) and two longer (2.40 Å) Pd–S bond lengths. In the second Pd2+ site, Pd2+ is bonded in a square co-planar geometry to four equivalent S2- atoms. All Pd–S bond lengths are 2.37 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 6-coordinate geometry to three Cs1+, one U4+, and two Pd2+ atoms. In the second S2- site, S2- is bonded to three Cs1+, one U4+, and two equivalent Pd2+ atoms to form a mixture of distorted edge, face, and corner-sharing SCs3UPd2 octahedra. The corner-sharing octahedra tilt angles range from 26–85°.
DOI: 10.17188/1753386
title: Materials Data on Na2LiLaCl6 by Materials Project

description: (Na)2LiLaCl6 is High-temperature superconductor-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional and consists of eight sodium molecules and one LiLaCl6 framework. In the LiLaCl6 framework, Li1+ is bonded to six equivalent Cl1- atoms to form LiCl6 octahedra that share corners with six equivalent LaCl6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Li–Cl bond lengths are 2.53 Å. La3+ is bonded to six equivalent Cl1- atoms to form LaCl6 octahedra that share corners with six equivalent LiCl6 octahedra. The corner-sharing octahedral tilt angles are 0°. All La–Cl bond lengths are 2.75 Å. Cl1- is bonded in a linear geometry to one Li1+ and one La3+ atom.
DOI: 10.17188/1753387
title: Materials Data on Na3Li3Mn2P2(CO7)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: 10.17188/1753388
title: Materials Data on Sr2YbCu2(BiO4)2 by Materials Project

description: Sr2YbCu2(BiO4)2 crystallizes in the tetragonal I4/mmm space group. The structure is two-dimensional and consists of two Sr2YbCu2(BiO4)2 sheets oriented in the (0, 0, 1) direction. Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.62–2.85 Å. Yb3+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. All Yb–O bond lengths are 2.43 Å. Cu+1.50+ is bonded in a square co-planar geometry to five O2- atoms. There are four shorter (1.87 Å) and one longer (2.79 Å) Cu–O bond lengths. Bi3+ is bonded to five O2- atoms to form a mixture of distorted corner and edge-sharing BiO5 square pyramids. There are one shorter (2.06 Å) and four longer (2.64 Å) Bi–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Sr2+, two equivalent Yb3+, and two equivalent Cu+1.50+ atoms to form distorted OSr2Yb2Cu2 octahedra that share corners with eight equivalent OSr2Yb2Cu2 octahedra, corners with two equivalent OSrBi4 square pyramids, edges with three equivalent OSr2Yb2Cu2 octahedra, and faces with four equivalent OSr2Yb2Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–66°. In the second O2- site, O2- is bonded to one Sr2+ and four equivalent Bi3+ atoms to form distorted OSrBi4 square pyramids that share corners with four equivalent OSr2Yb2Cu2 octahedra, corners with four equivalent OSrBi4 square pyramids, and edges with four equivalent OSrBi4 square pyramids. The corner-sharing octahedral tilt angles are 45°. In the third O2- site, O2- is bonded in a 1-coordinate geometry to four equivalent Sr2+, one Cu+1.50+, and one Bi3+ atom.
DOI: 10.17188/1753389
title: Materials Data on Lu2Se3 by Materials Project

description: Lu2Se3 crystallizes in the orthorhombic Fddd space group. The structure is three-dimensional. there are two inequivalent Lu3+ sites. In the first Lu3+ site, Lu3+ is bonded to six Se2- atoms to form a mixture of corner and edge-sharing LuSe6 octahedra. The corner-sharing octahedral tilt angles are 4°. There are a spread of Lu–Se bond distances ranging from 2.81–2.84 Å. In the second Lu3+ site, Lu3+ is bonded to six Se2- atoms to form a mixture of corner and edge-sharing LuSe6 octahedra. The corner-sharing octahedra tilt angles range from 2–4°. There are a spread of Lu–Se bond distances ranging from 2.81–2.83 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a rectangular see-saw-like geometry to four Lu3+ atoms. In the second Se2- site, Se2- is bonded in a rectangular see-saw-like geometry to four Lu3+ atoms.
DOI: 10.17188/1753390
title: Materials Data on Dy3Zn11 by Materials Project

description: Dy3Zn11 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. there are two inequivalent Dy sites. In the first Dy site, Dy is bonded to twelve Zn atoms to form distorted DyZn12 cuboctahedra that share edges with two equivalent ZnDy4Zn8 cuboctahedra and faces with two equivalent DyZn12 cuboctahedra. There are four shorter (3.05 Å) and eight longer (3.28 Å) Dy–Zn bond lengths. In the second Dy site, Dy is bonded in a 12-coordinate geometry to sixteen Zn atoms. There are a spread of Dy–Zn bond distances ranging from 3.08–3.47 Å. There are four inequivalent Zn sites. In the first Zn site, Zn is bonded to four equivalent Dy and eight Zn atoms to form distorted ZnDy4Zn8 cuboctahedra that share edges with two equivalent DyZn12 cuboctahedra and faces with two equivalent ZnDy4Zn8 cuboctahedra. There are four shorter (2.64 Å) and four longer (2.74 Å) Zn–Zn bond lengths. In the second Zn site, Zn is bonded in a 12-coordinate geometry to two equivalent Dy and eight Zn atoms. There are two shorter (2.59 Å) and four longer (2.87 Å) Zn–Zn bond lengths. In the third Zn site, Zn is bonded in a 10-coordinate geometry to five Dy and five Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.49–2.71 Å. In the fourth Zn site, Zn is bonded in a 10-coordinate geometry to four Dy and six Zn atoms.
DOI: 10.17188/1753391
title: Materials Data on YbGaO3 by Materials Project

description: YbGaO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Yb3+ is bonded to twelve equivalent O2- atoms to form YbO12 cuboctahedra that share corners with twelve equivalent YbO12 cuboctahedra, faces with six equivalent YbO12 cuboctahedra, and faces with eight equivalent GaO6 octahedra. All Yb–O bond lengths are 2.71 Å. Ga3+ is bonded to six equivalent O2- atoms to form GaO6 octahedra that share corners with six equivalent GaO6 octahedra and faces with eight equivalent YbO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Ga–O bond lengths are 1.92 Å. O2- is bonded in a distorted linear geometry to four equivalent Yb3+ and two equivalent Ga3+ atoms.
DOI: 10.17188/1753392
title: Materials Data on Li2CoNi3O8 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: 10.17188/1753393
title: Materials Data on Sc2FeB2Ru4Rh by Materials Project

description: Sc2Ru4FeRhB2 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. Sc is bonded in a 11-coordinate geometry to eight equivalent Ru, two equivalent Rh, and three equivalent B atoms. There are four shorter (2.83 Å) and four longer (2.94 Å) Sc–Ru bond lengths. Both Sc–Rh bond lengths are 2.77 Å. There are one shorter (2.60 Å) and two longer (2.87 Å) Sc–B bond lengths. Ru is bonded in a 8-coordinate geometry to four equivalent Sc, two equivalent Fe, and two equivalent B atoms. Both Ru–Fe bond lengths are 2.59 Å. Both Ru–B bond lengths are 2.19 Å. Fe is bonded in a body-centered cubic geometry to eight equivalent Ru atoms. Rh is bonded in a distorted body-centered cubic geometry to four equivalent Sc and four equivalent B atoms. All Rh–B bond lengths are 2.26 Å. B is bonded in a 9-coordinate geometry to three equivalent Sc, four equivalent Ru, and two equivalent Rh atoms.
DOI: 10.17188/1753394
title: Materials Data on Rb2ScTlBr6 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: 10.17188/1753395
title: Materials Data on Cs2NaCeF6 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: 10.17188/1753396
title: Materials Data on Li5V3P8O29 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: 10.17188/1753397
title: Materials Data on Li4Ni5O9 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