cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1716364
title: Materials Data on Nd2Al3Ga by Materials Project

description: Nd2GaAl3 is Cubic Laves-derived structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Nd is bonded in a 12-coordinate geometry to three equivalent Ga and nine equivalent Al atoms. All Nd–Ga bond lengths are 3.32 Å. There are six shorter (3.33 Å) and three longer (3.34 Å) Nd–Al bond lengths. Ga is bonded to six equivalent Nd and six equivalent Al atoms to form GaNd6Al6 cuboctahedra that share corners with six equivalent GaNd6Al6 cuboctahedra, corners with twelve equivalent AlNd6Al4Ga2 cuboctahedra, edges with six equivalent GaNd6Al6 cuboctahedra, and faces with eighteen equivalent AlNd6Al4Ga2 cuboctahedra. All Ga–Al bond lengths are 2.84 Å. Al is bonded to six equivalent Nd, two equivalent Ga, and four equivalent Al atoms to form AlNd6Al4Ga2 cuboctahedra that share corners with four equivalent GaNd6Al6 cuboctahedra, corners with fourteen equivalent AlNd6Al4Ga2 cuboctahedra, edges with six equivalent AlNd6Al4Ga2 cuboctahedra, faces with six equivalent GaNd6Al6 cuboctahedra, and faces with twelve equivalent AlNd6Al4Ga2 cuboctahedra. All Al–Al bond lengths are 2.83 Å.
DOI: 10.17188/1716365
title: Materials Data on RbLi2(H2N)3 by Materials Project

description: RbLi2(NH2)3 crystallizes in the orthorhombic Cmcm space group. The structure is one-dimensional and consists of two RbLi2(NH2)3 ribbons oriented in the (0, 0, 1) direction. Rb1+ is bonded in a 2-coordinate geometry to two equivalent H1+ atoms. Both Rb–H bond lengths are 2.73 Å. Li1+ is bonded in a 4-coordinate geometry to four N3- atoms. There are two shorter (2.08 Å) and two longer (2.14 Å) Li–N bond lengths. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a water-like geometry to four equivalent Li1+ and two equivalent H1+ atoms. Both N–H bond lengths are 1.03 Å. In the second N3- site, N3- is bonded to two equivalent Li1+ and two H1+ atoms to form distorted corner-sharing NLi2H2 tetrahedra. There is one shorter (1.02 Å) and one longer (1.03 Å) N–H bond length. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one Rb1+ and one N3- atom.
DOI: 10.17188/1716366
title: Materials Data on ErBiRh by Materials Project

description: ErRhBi crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Er is bonded in a 11-coordinate geometry to five Rh and six equivalent Bi atoms. There are one shorter (3.06 Å) and four longer (3.07 Å) Er–Rh bond lengths. There are two shorter (3.24 Å) and four longer (3.35 Å) Er–Bi bond lengths. There are two inequivalent Rh sites. In the first Rh site, Rh is bonded in a 9-coordinate geometry to three equivalent Er and six equivalent Bi atoms. All Rh–Bi bond lengths are 2.84 Å. In the second Rh site, Rh is bonded in a 9-coordinate geometry to six equivalent Er and three equivalent Bi atoms. All Rh–Bi bond lengths are 2.85 Å. Bi is bonded in a 10-coordinate geometry to six equivalent Er and four Rh atoms.
DOI: 10.17188/1716367
title: Materials Data on Na3CrAsCO7 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: 10.17188/1716368
title: Materials Data on NiPtO3 by Materials Project

description: NiPtO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional and consists of one nickel molecule and one PtO3 framework. In the PtO3 framework, Pt4+ is bonded to six equivalent O2- atoms to form corner-sharing PtO6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Pt–O bond lengths are 1.98 Å. O2- is bonded in a linear geometry to two equivalent Pt4+ atoms.
DOI: 10.17188/1716369
title: Materials Data on LiVF4 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: 10.17188/1716370
title: Materials Data on Li3Mn4(BO3)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: 10.17188/1716371
title: Materials Data on Al2Cr2O7 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: 10.17188/1716373
title: Materials Data on Ca(YTe2)2 by Materials Project

description: Ca(YTe2)2 crystallizes in the monoclinic P2/m space group. The structure is three-dimensional. Ca2+ is bonded to six Te2- atoms to form CaTe6 octahedra that share corners with six equivalent YTe6 octahedra, edges with two equivalent CaTe6 octahedra, and edges with six YTe6 octahedra. The corner-sharing octahedra tilt angles range from 2–3°. There are two shorter (3.15 Å) and four longer (3.21 Å) Ca–Te bond lengths. There are two inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded to six Te2- atoms to form YTe6 octahedra that share corners with six equivalent CaTe6 octahedra, edges with two equivalent CaTe6 octahedra, and edges with six YTe6 octahedra. The corner-sharing octahedra tilt angles range from 2–3°. There are two shorter (3.04 Å) and four longer (3.11 Å) Y–Te bond lengths. In the second Y3+ site, Y3+ is bonded to six Te2- atoms to form YTe6 octahedra that share edges with four equivalent CaTe6 octahedra and edges with six YTe6 octahedra. There are four shorter (3.10 Å) and two longer (3.12 Å) Y–Te bond lengths. There are two inequivalent Te2- sites. In the first Te2- site, Te2- is bonded to two equivalent Ca2+ and three Y3+ atoms to form a mixture of corner and edge-sharing TeCa2Y3 square pyramids. In the second Te2- site, Te2- is bonded in a rectangular see-saw-like geometry to one Ca2+ and three Y3+ atoms.
DOI: 10.17188/1716374
title: Materials Data on Th2BiTe2 by Materials Project

description: Th2BiTe2 crystallizes in the tetragonal P4/mmm space group. The structure is zero-dimensional and consists of one Th2BiTe2 cluster. Th is bonded in a distorted linear geometry to one Bi and one Te atom. The Th–Bi bond length is 3.24 Å. The Th–Te bond length is 3.03 Å. Bi is bonded in a distorted linear geometry to two equivalent Th atoms. Te is bonded in a distorted single-bond geometry to one Th atom.
DOI: 10.17188/1716375
title: Materials Data on Li2Fe(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: 10.17188/1716376
title: Materials Data on Al(NiO2)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: 10.17188/1716377
title: Materials Data on K2VAgSe2 by Materials Project

description: K2VAgSe2 crystallizes in the orthorhombic Fddd space group. The structure is three-dimensional. K is bonded in a 1-coordinate geometry to three equivalent K, three equivalent V, two equivalent Ag, and four equivalent Se atoms. There are a spread of K–K bond distances ranging from 3.21–3.65 Å. There are a spread of K–V bond distances ranging from 3.59–3.96 Å. There are one shorter (3.12 Å) and one longer (3.72 Å) K–Ag bond lengths. There are a spread of K–Se bond distances ranging from 3.41–3.70 Å. V is bonded in a 4-coordinate geometry to six equivalent K and four equivalent Se atoms. There are two shorter (2.61 Å) and two longer (2.78 Å) V–Se bond lengths. Ag is bonded in a 4-coordinate geometry to four equivalent K and two equivalent Se atoms. Both Ag–Se bond lengths are 2.51 Å. Se is bonded in a 3-coordinate geometry to four equivalent K, two equivalent V, and one Ag atom.
DOI: 10.17188/1716378
title: Materials Data on BaBe2(PO4)2 by Materials Project

description: BaBe2(PO4)2 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Ba2+ is bonded to twelve equivalent O2- atoms to form BaO12 cuboctahedra that share edges with six equivalent BaO12 cuboctahedra, edges with six equivalent BeO4 tetrahedra, and edges with six equivalent PO4 tetrahedra. All Ba–O bond lengths are 3.01 Å. Be2+ is bonded to four O2- atoms to form BeO4 tetrahedra that share corners with four equivalent PO4 tetrahedra and edges with three equivalent BaO12 cuboctahedra. There is one shorter (1.58 Å) and three longer (1.64 Å) Be–O bond length. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four equivalent BeO4 tetrahedra and edges with three equivalent BaO12 cuboctahedra. There is one shorter (1.50 Å) and three longer (1.56 Å) P–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to one Be2+ and one P5+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ba2+, one Be2+, and one P5+ atom.
DOI: 10.17188/1716379
title: Materials Data on LiSm2Ga by Materials Project

description: LiSm2Ga 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 eight equivalent Sm atoms. All Li–Sm bond lengths are 3.19 Å. Sm is bonded in a body-centered cubic geometry to four equivalent Li and four equivalent Ga atoms. All Sm–Ga bond lengths are 3.19 Å. Ga is bonded in a body-centered cubic geometry to eight equivalent Sm atoms.
DOI: 10.17188/1716380
title: Materials Data on NaMn(PO3)3 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: 10.17188/1716381
title: Materials Data on Sr2MnNbO6 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: 10.17188/1716382
title: Materials Data on Cs2ScInBr6 by Materials Project

description: Cs2ScInBr6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Cs1+ is bonded to twelve equivalent Br1- atoms to form CsBr12 cuboctahedra that share corners with twelve equivalent CsBr12 cuboctahedra, faces with six equivalent CsBr12 cuboctahedra, faces with four equivalent ScBr6 octahedra, and faces with four equivalent InBr6 octahedra. All Cs–Br bond lengths are 4.14 Å. Sc3+ is bonded to six equivalent Br1- atoms to form ScBr6 octahedra that share corners with six equivalent InBr6 octahedra and faces with eight equivalent CsBr12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Sc–Br bond lengths are 2.67 Å. In1+ is bonded to six equivalent Br1- atoms to form InBr6 octahedra that share corners with six equivalent ScBr6 octahedra and faces with eight equivalent CsBr12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All In–Br bond lengths are 3.17 Å. Br1- is bonded in a 2-coordinate geometry to four equivalent Cs1+, one Sc3+, and one In1+ atom.
DOI: 10.17188/1716383
title: Materials Data on YCo9Si2 by Materials Project

description: YCo9Si2 crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. Y is bonded in a 8-coordinate geometry to eighteen Co atoms. There are a spread of Y–Co bond distances ranging from 3.01–3.13 Å. There are two inequivalent Co sites. In the first Co site, Co is bonded in a 6-coordinate geometry to two equivalent Y, eight equivalent Co, and four equivalent Si atoms. All Co–Co bond lengths are 2.61 Å. All Co–Si bond lengths are 2.54 Å. In the second Co site, Co is bonded to two equivalent Y, eight Co, and two equivalent Si atoms to form a mixture of distorted face, edge, and corner-sharing CoY2Co8Si2 cuboctahedra. There are a spread of Co–Co bond distances ranging from 2.39–2.65 Å. There are one shorter (2.35 Å) and one longer (2.37 Å) Co–Si bond lengths. Si is bonded in a 10-coordinate geometry to ten Co atoms.
DOI: 10.17188/1716384
title: Materials Data on Na2ScIn(SiO3)4 by Materials Project

description: Na2ScIn(SiO3)4 is Esseneite-derived structured and crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.40–2.95 Å. In the second Na1+ site, Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.42–2.94 Å. Sc3+ is bonded to six O2- atoms to form ScO6 octahedra that share corners with six SiO4 tetrahedra and edges with two equivalent InO6 octahedra. There are a spread of Sc–O bond distances ranging from 2.03–2.24 Å. In3+ is bonded to six O2- atoms to form InO6 octahedra that share corners with six SiO4 tetrahedra and edges with two equivalent ScO6 octahedra. There are a spread of In–O bond distances ranging from 2.11–2.25 Å. There are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one InO6 octahedra, corners with two equivalent ScO6 octahedra, and corners with two equivalent SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 33–59°. There are a spread of Si–O bond distances ranging from 1.62–1.67 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one ScO6 octahedra, corners with two equivalent InO6 octahedra, and corners with two equivalent SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 36–59°. There are a spread of Si–O bond distances ranging from 1.60–1.67 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted T-shaped geometry to one Na1+, one Sc3+, and one Si4+ atom. In the second O2- site, O2- is bonded in a distorted T-shaped geometry to one Na1+, one In3+, and one Si4+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two Na1+ and two Si4+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two Na1+ and two Si4+ atoms. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, one Sc3+, one In3+, and one Si4+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, one Sc3+, one In3+, and one Si4+ atom.
DOI: 10.17188/1716387
title: Materials Data on PrSiIr by Materials Project

description: PrIrSi crystallizes in the cubic P2_13 space group. The structure is three-dimensional. Pr is bonded in a 8-coordinate geometry to four equivalent Ir and four equivalent Si atoms. There are three shorter (3.14 Å) and one longer (3.40 Å) Pr–Ir bond lengths. There are one shorter (3.17 Å) and three longer (3.24 Å) Pr–Si bond lengths. Ir is bonded in a 3-coordinate geometry to four equivalent Pr and three equivalent Si atoms. All Ir–Si bond lengths are 2.34 Å. Si is bonded in a 3-coordinate geometry to four equivalent Pr and three equivalent Ir atoms.
DOI: 10.17188/1716388
title: Materials Data on Li2V3CrO8 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: 10.17188/1716389
title: Materials Data on Zr3Ge by Materials Project

description: Zr3Ge is Uranium Silicide-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Zr is bonded to eight equivalent Zr and four equivalent Ge atoms to form distorted ZrZr8Ge4 cuboctahedra that share corners with four equivalent GeZr12 cuboctahedra, corners with fourteen equivalent ZrZr8Ge4 cuboctahedra, edges with six equivalent GeZr12 cuboctahedra, edges with twelve equivalent ZrZr8Ge4 cuboctahedra, faces with four equivalent GeZr12 cuboctahedra, and faces with sixteen equivalent ZrZr8Ge4 cuboctahedra. There are a spread of Zr–Zr bond distances ranging from 3.00–3.14 Å. There are two shorter (3.06 Å) and two longer (3.07 Å) Zr–Ge bond lengths. Ge is bonded to twelve equivalent Zr atoms to form GeZr12 cuboctahedra that share corners with six equivalent GeZr12 cuboctahedra, corners with twelve equivalent ZrZr8Ge4 cuboctahedra, edges with eighteen equivalent ZrZr8Ge4 cuboctahedra, faces with eight equivalent GeZr12 cuboctahedra, and faces with twelve equivalent ZrZr8Ge4 cuboctahedra.
DOI: 10.17188/1716390
title: Materials Data on BiBr7(N3F2)2 by Materials Project

description: Bi(N3Br3F)2BrF2 is alpha bismuth trifluoride structured and crystallizes in the cubic Pa-3 space group. The structure is zero-dimensional and consists of four bismuth, elemental molecules; four BrF2 clusters; and eight N3Br3F clusters. In each BrF2 cluster, Br1- is bonded in a linear geometry to two equivalent F1- atoms. Both Br–F bond lengths are 1.92 Å. F1- is bonded in a single-bond geometry to one Br1- atom. In each N3Br3F cluster, N1+ is bonded in a single-bond geometry to one Br1- atom. The N–Br bond length is 1.78 Å. Br1- is bonded in a linear geometry to one N1+ and one F1- atom. The Br–F bond length is 2.41 Å. F1- is bonded in a trigonal non-coplanar geometry to three equivalent Br1- atoms.
DOI: 10.17188/1716392
title: Materials Data on Sr4GeN4 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: 10.17188/1716393
title: Materials Data on La2TiCuO6 by Materials Project

description: La2CuTiO6 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.42–2.81 Å. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six equivalent CuO6 octahedra. The corner-sharing octahedra tilt angles range from 27–30°. There is two shorter (1.97 Å) and four longer (1.99 Å) Ti–O bond length. Cu2+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with six equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 27–30°. There are a spread of Cu–O bond distances ranging from 2.05–2.16 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent La3+, one Ti4+, and one Cu2+ atom to form distorted corner-sharing OLa2TiCu tetrahedra. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent La3+, one Ti4+, and one Cu2+ atom. In the third O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent La3+, one Ti4+, and one Cu2+ atom.
DOI: 10.17188/1716395
title: Materials Data on Nb6TlCl15 by Materials Project

description: Nb6TlCl15 crystallizes in the orthorhombic Pmma space group. The structure is three-dimensional. there are five inequivalent Nb+2.33+ sites. In the first Nb+2.33+ site, Nb+2.33+ is bonded to five Cl1- atoms to form distorted corner-sharing NbCl5 square pyramids. There are a spread of Nb–Cl bond distances ranging from 2.46–2.83 Å. In the second Nb+2.33+ site, Nb+2.33+ is bonded to five Cl1- atoms to form corner-sharing NbCl5 square pyramids. There are a spread of Nb–Cl bond distances ranging from 2.46–2.71 Å. In the third Nb+2.33+ site, Nb+2.33+ is bonded to five Cl1- atoms to form corner-sharing NbCl5 square pyramids. There are a spread of Nb–Cl bond distances ranging from 2.47–2.71 Å. In the fourth Nb+2.33+ site, Nb+2.33+ is bonded to five Cl1- atoms to form corner-sharing NbCl5 square pyramids. There are four shorter (2.49 Å) and one longer (2.69 Å) Nb–Cl bond lengths. In the fifth Nb+2.33+ site, Nb+2.33+ is bonded to five Cl1- atoms to form corner-sharing NbCl5 square pyramids. There are four shorter (2.46 Å) and one longer (2.71 Å) Nb–Cl bond lengths. Tl1+ is bonded in a distorted q6 geometry to ten Cl1- atoms. There are a spread of Tl–Cl bond distances ranging from 3.31–3.50 Å. There are eleven inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Nb+2.33+ and two equivalent Tl1+ atoms. In the second Cl1- site, Cl1- is bonded in a distorted linear geometry to two Nb+2.33+ and two equivalent Tl1+ atoms. In the third Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two Nb+2.33+ and one Tl1+ atom. In the fourth Cl1- site, Cl1- is bonded in a 3-coordinate geometry to two Nb+2.33+ and one Tl1+ atom. In the fifth Cl1- site, Cl1- is bonded in a 3-coordinate geometry to two Nb+2.33+ and one Tl1+ atom. In the sixth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two equivalent Nb+2.33+ atoms. In the seventh Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two Nb+2.33+ and one Tl1+ atom. In the eighth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two equivalent Nb+2.33+ atoms. In the ninth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two equivalent Nb+2.33+ atoms. In the tenth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two equivalent Nb+2.33+ atoms. In the eleventh Cl1- site, Cl1- is bonded in a distorted bent 120 degrees geometry to two Nb+2.33+ atoms.
DOI: 10.17188/1716396
title: Materials Data on LiMn2(PO4)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: 10.17188/1716397
title: Materials Data on ZnCoF6 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: 10.17188/1716398
title: Materials Data on Li4CrFe3O8 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