cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1747374
title: Materials Data on SrWNO2 by Materials Project

description: SrWO2N is (Cubic) Perovskite-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Sr2+ is bonded to four equivalent N3- and eight equivalent O2- atoms to form SrN4O8 cuboctahedra that share corners with twelve equivalent SrN4O8 cuboctahedra, faces with six equivalent SrN4O8 cuboctahedra, and faces with eight equivalent WN2O4 octahedra. All Sr–N bond lengths are 2.91 Å. All Sr–O bond lengths are 2.87 Å. W5+ is bonded to two equivalent N3- and four equivalent O2- atoms to form WN2O4 octahedra that share corners with six equivalent WN2O4 octahedra and faces with eight equivalent SrN4O8 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. Both W–N bond lengths are 2.00 Å. All W–O bond lengths are 2.06 Å. N3- is bonded in a distorted linear geometry to four equivalent Sr2+ and two equivalent W5+ atoms. O2- is bonded to four equivalent Sr2+ and two equivalent W5+ atoms to form a mixture of distorted face, edge, and corner-sharing OSr4W2 octahedra. The corner-sharing octahedra tilt angles range from 0–61°.
DOI: 10.17188/1747375
title: Materials Data on PrCu3(RuO3)4 by Materials Project

description: PrCu3(RuO3)4 crystallizes in the cubic Im-3 space group. The structure is three-dimensional. Pr3+ is bonded to twelve equivalent O2- atoms to form PrO12 cuboctahedra that share faces with eight equivalent RuO6 octahedra. All Pr–O bond lengths are 2.64 Å. Ru+4.50+ is bonded to six equivalent O2- atoms to form RuO6 octahedra that share corners with six equivalent RuO6 octahedra and faces with two equivalent PrO12 cuboctahedra. The corner-sharing octahedral tilt angles are 42°. All Ru–O bond lengths are 2.02 Å. Cu1+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Cu–O bond lengths are 1.96 Å. O2- is bonded in a 4-coordinate geometry to one Pr3+, two equivalent Ru+4.50+, and one Cu1+ atom.
DOI: 10.17188/1747376
title: Materials Data on K2PrN5O17 by Materials Project

description: K2PrN5O17 crystallizes in the orthorhombic Fdd2 space group. The structure is three-dimensional. K is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of K–O bond distances ranging from 2.75–3.32 Å. Pr is bonded in a distorted cuboctahedral geometry to twelve O atoms. There are a spread of Pr–O bond distances ranging from 2.60–2.80 Å. There are three inequivalent N sites. In the first N site, N is bonded in a trigonal planar geometry to three O atoms. There is one shorter (1.25 Å) and two longer (1.27 Å) N–O bond length. In the second N site, N is bonded in a trigonal planar geometry to three O atoms. There is one shorter (1.24 Å) and two longer (1.28 Å) N–O bond length. In the third N site, N is bonded in a trigonal planar geometry to three O atoms. There are a spread of N–O bond distances ranging from 1.24–1.30 Å. There are nine inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to one Pr and one N atom. In the second O site, O is bonded in a distorted single-bond geometry to one K, one Pr, and one N atom. In the third O site, O is bonded in a distorted single-bond geometry to one K, one Pr, and one N atom. In the fourth O site, O is bonded in a distorted single-bond geometry to two equivalent K and one N atom. In the fifth O site, O is bonded in a distorted single-bond geometry to one Pr and one N atom. In the sixth O site, O is bonded in a single-bond geometry to two equivalent K and one N atom. In the seventh O site, O is bonded in a distorted single-bond geometry to one K, one Pr, and one N atom. In the eighth O site, O is bonded in a distorted trigonal planar geometry to two equivalent K and one N atom. In the ninth O site, O is bonded in a distorted single-bond geometry to one K and one Pr atom.
DOI: 10.17188/1747377
title: Materials Data on YbAgSe2 by Materials Project

description: YbAgSe2 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. Yb3+ is bonded to six Se2- atoms to form YbSe6 octahedra that share corners with four equivalent YbSe6 octahedra, corners with six equivalent AgSe4 trigonal pyramids, edges with four equivalent YbSe6 octahedra, and edges with three equivalent AgSe4 trigonal pyramids. The corner-sharing octahedra tilt angles range from 47–50°. There are a spread of Yb–Se bond distances ranging from 2.89–3.01 Å. Ag1+ is bonded to four Se2- atoms to form distorted AgSe4 trigonal pyramids that share corners with six equivalent YbSe6 octahedra, corners with four equivalent AgSe4 trigonal pyramids, and edges with three equivalent YbSe6 octahedra. The corner-sharing octahedra tilt angles range from 28–71°. There are a spread of Ag–Se bond distances ranging from 2.64–2.66 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to three equivalent Yb3+ and two equivalent Ag1+ atoms to form a mixture of distorted edge and corner-sharing SeYb3Ag2 trigonal bipyramids. In the second Se2- site, Se2- is bonded to three equivalent Yb3+ and two equivalent Ag1+ atoms to form a mixture of distorted edge and corner-sharing SeYb3Ag2 trigonal bipyramids.
DOI: 10.17188/1747378
title: Materials Data on BN 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: 10.17188/1747379
title: Materials Data on Fe3SbN 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: 10.17188/1747380
title: Materials Data on YFeGe2O7 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: 10.17188/1747382
title: Materials Data on LiCrRh2 by Materials Project

description: LiCrRh2 crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two LiCrRh2 ribbons oriented in the (0, 1, 0) direction. Li is bonded in a linear geometry to two equivalent Rh atoms. Both Li–Rh bond lengths are 2.67 Å. Cr is bonded in a linear geometry to two equivalent Rh atoms. Both Cr–Rh bond lengths are 2.04 Å. Rh is bonded in a linear geometry to one Li and one Cr atom.
DOI: 10.17188/1747383
title: Materials Data on Li2Fe(CO3)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: 10.17188/1747385
title: Materials Data on CsNbN2 by Materials Project

description: CsNbN2 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 4-coordinate geometry to six N3- atoms. There are a spread of Cs–N bond distances ranging from 3.28–3.69 Å. In the second Cs1+ site, Cs1+ is bonded in a 8-coordinate geometry to eight N3- atoms. There are a spread of Cs–N bond distances ranging from 3.35–3.69 Å. There are two inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to four N3- atoms to form corner-sharing NbN4 tetrahedra. All Nb–N bond lengths are 1.96 Å. In the second Nb5+ site, Nb5+ is bonded to four N3- atoms to form corner-sharing NbN4 tetrahedra. There is one shorter (1.95 Å) and three longer (1.96 Å) Nb–N bond length. There are four inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted bent 150 degrees geometry to three Cs1+ and two equivalent Nb5+ atoms. In the second N3- site, N3- is bonded in a distorted bent 150 degrees geometry to three Cs1+ and two Nb5+ atoms. In the third N3- site, N3- is bonded in a distorted linear geometry to four Cs1+ and two Nb5+ atoms. In the fourth N3- site, N3- is bonded in a distorted bent 150 degrees geometry to four Cs1+ and two equivalent Nb5+ atoms.
DOI: 10.17188/1747386
title: Materials Data on Li2ScCuCl6 by Materials Project

description: (Li)2ScCuCl6 is High-temperature superconductor-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional and consists of eight lithium molecules and one ScCuCl6 framework. In the ScCuCl6 framework, Sc3+ is bonded to six equivalent Cl1- atoms to form ScCl6 octahedra that share corners with six equivalent CuCl6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Sc–Cl bond lengths are 2.48 Å. Cu1+ is bonded to six equivalent Cl1- atoms to form CuCl6 octahedra that share corners with six equivalent ScCl6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Cu–Cl bond lengths are 2.48 Å. Cl1- is bonded in a linear geometry to one Sc3+ and one Cu1+ atom.
DOI: 10.17188/1747387
title: Materials Data on Sr2TiMoO6 by Materials Project

description: Sr2TiMoO6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Sr2+ is bonded to twelve equivalent O2- atoms to form SrO12 cuboctahedra that share corners with twelve equivalent SrO12 cuboctahedra, faces with six equivalent SrO12 cuboctahedra, faces with four equivalent TiO6 octahedra, and faces with four equivalent MoO6 octahedra. All Sr–O bond lengths are 2.83 Å. Ti4+ is bonded to six equivalent O2- atoms to form TiO6 octahedra that share corners with six equivalent MoO6 octahedra and faces with eight equivalent SrO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Ti–O bond lengths are 1.97 Å. Mo4+ is bonded to six equivalent O2- atoms to form MoO6 octahedra that share corners with six equivalent TiO6 octahedra and faces with eight equivalent SrO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Mo–O bond lengths are 2.04 Å. O2- is bonded in a distorted linear geometry to four equivalent Sr2+, one Ti4+, and one Mo4+ atom.
DOI: 10.17188/1747388
title: Materials Data on Lu4CdIr by Materials Project

description: Lu4IrCd crystallizes in the cubic F-43m space group. The structure is three-dimensional. there are three inequivalent Lu sites. In the first Lu site, Lu is bonded in a 3-coordinate geometry to three equivalent Ir and three equivalent Cd atoms. All Lu–Ir bond lengths are 2.78 Å. All Lu–Cd bond lengths are 3.38 Å. In the second Lu site, Lu is bonded in a distorted bent 150 degrees geometry to two equivalent Ir and two equivalent Cd atoms. Both Lu–Ir bond lengths are 2.76 Å. Both Lu–Cd bond lengths are 3.43 Å. In the third Lu site, Lu is bonded in a 4-coordinate geometry to two equivalent Ir and two equivalent Cd atoms. Both Lu–Ir bond lengths are 3.41 Å. Both Lu–Cd bond lengths are 3.20 Å. Ir is bonded in a 6-coordinate geometry to nine Lu atoms. Cd is bonded to nine Lu and three equivalent Cd atoms to form a mixture of distorted corner and face-sharing CdLu9Cd3 cuboctahedra. All Cd–Cd bond lengths are 3.09 Å.
DOI: 10.17188/1747389
title: Materials Data on SrLa3Mn2Cr2O12 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: 10.17188/1747390
title: Materials Data on RbTmBeF6 by Materials Project

description: RbBeTmF6 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Rb1+ is bonded in a 12-coordinate geometry to twelve F1- atoms. There are a spread of Rb–F bond distances ranging from 2.84–3.28 Å. Be2+ is bonded in a tetrahedral geometry to four F1- atoms. There are a spread of Be–F bond distances ranging from 1.55–1.58 Å. Tm3+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Tm–F bond distances ranging from 2.23–2.40 Å. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a 1-coordinate geometry to two equivalent Rb1+, one Be2+, and one Tm3+ atom. In the second F1- site, F1- is bonded in a distorted single-bond geometry to one Rb1+, one Be2+, and one Tm3+ atom. In the third F1- site, F1- is bonded in a 4-coordinate geometry to two equivalent Rb1+ and two equivalent Tm3+ atoms. In the fourth F1- site, F1- is bonded in a distorted single-bond geometry to three equivalent Rb1+, one Be2+, and one Tm3+ atom.
DOI: 10.17188/1747391
title: Materials Data on Ho2MnNiO6 by Materials Project

description: Ho2NiMnO6 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ho3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ho–O bond distances ranging from 2.24–2.74 Å. Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six equivalent NiO6 octahedra. The corner-sharing octahedra tilt angles range from 34–37°. There is four shorter (1.94 Å) and two longer (1.96 Å) Mn–O bond length. Ni4+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 34–37°. There are two shorter (2.06 Å) and four longer (2.08 Å) Ni–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Ho3+, one Mn2+, and one Ni4+ atom to form distorted corner-sharing OHo2MnNi trigonal pyramids. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Ho3+, one Mn2+, and one Ni4+ atom. In the third O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Ho3+, one Mn2+, and one Ni4+ atom.
DOI: 10.17188/1747392
title: Materials Data on RbAlNiF6 by Materials Project

description: RbNiAlF6 crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Rb1+ is bonded in a 6-coordinate geometry to six F1- atoms. There are a spread of Rb–F bond distances ranging from 2.88–3.33 Å. Ni2+ is bonded to six F1- atoms to form NiF6 octahedra that share corners with two equivalent NiF6 octahedra and corners with four equivalent AlF6 octahedra. The corner-sharing octahedra tilt angles range from 44–52°. There are two shorter (2.00 Å) and four longer (2.04 Å) Ni–F bond lengths. Al3+ is bonded to six F1- atoms to form AlF6 octahedra that share corners with two equivalent AlF6 octahedra and corners with four equivalent NiF6 octahedra. The corner-sharing octahedra tilt angles range from 31–44°. There is four shorter (1.81 Å) and two longer (1.85 Å) Al–F bond length. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a bent 150 degrees geometry to one Rb1+ and two equivalent Al3+ atoms. In the second F1- site, F1- is bonded in a distorted trigonal planar geometry to one Rb1+ and two equivalent Ni2+ atoms. In the third F1- site, F1- is bonded in a 2-coordinate geometry to one Rb1+, one Ni2+, and one Al3+ atom.
DOI: 10.17188/1747393
title: Materials Data on Ni(SO6)2 by Materials Project

description: NiO6(SO3)2 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two sulfur trioxide molecules and one NiO6 cluster. In the NiO6 cluster, Ni is bonded in a square co-planar geometry to four O atoms. There is two shorter (1.63 Å) and two longer (2.15 Å) Ni–O bond length. There are three inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one O atom. The O–O bond length is 1.24 Å. In the second O site, O is bonded in a single-bond geometry to one Ni atom. In the third O site, O is bonded in a bent 120 degrees geometry to one Ni and one O atom.
DOI: 10.17188/1747394
title: Materials Data on Ba3Sr(SnO3)4 by Materials Project

description: Ba3Sr(SnO3)4 is (Cubic) Perovskite-derived structured and crystallizes in the orthorhombic Pmmm space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with four equivalent SrO12 cuboctahedra, corners with eight BaO12 cuboctahedra, faces with two equivalent SrO12 cuboctahedra, faces with four BaO12 cuboctahedra, and faces with eight SnO6 octahedra. There are eight shorter (2.95 Å) and four longer (2.96 Å) Ba–O bond lengths. In the second Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with two equivalent SrO12 cuboctahedra, corners with ten BaO12 cuboctahedra, faces with six BaO12 cuboctahedra, and faces with eight SnO6 octahedra. There are ten shorter (2.95 Å) and two longer (2.97 Å) Ba–O bond lengths. Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with two equivalent SrO12 cuboctahedra, corners with ten BaO12 cuboctahedra, faces with two equivalent SrO12 cuboctahedra, faces with four equivalent BaO12 cuboctahedra, and faces with eight SnO6 octahedra. There are ten shorter (2.93 Å) and two longer (2.95 Å) Sr–O bond lengths. There are three inequivalent Sn4+ sites. In the first Sn4+ site, Sn4+ is bonded to six O2- atoms to form SnO6 octahedra that share corners with six SnO6 octahedra and faces with eight BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Sn–O bond lengths are 2.09 Å. In the second Sn4+ site, Sn4+ is bonded to six O2- atoms to form SnO6 octahedra that share corners with six SnO6 octahedra, faces with two equivalent SrO12 cuboctahedra, and faces with six BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are two shorter (2.08 Å) and four longer (2.09 Å) Sn–O bond lengths. In the third Sn4+ site, Sn4+ is bonded to six O2- atoms to form SnO6 octahedra that share corners with six SnO6 octahedra, faces with four equivalent BaO12 cuboctahedra, and faces with four equivalent SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are four shorter (2.08 Å) and two longer (2.09 Å) Sn–O bond lengths. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to four Ba2+ and two Sn4+ atoms. In the second O2- site, O2- is bonded in a distorted linear geometry to two equivalent Ba2+, two equivalent Sr2+, and two Sn4+ atoms. In the third O2- site, O2- is bonded in a distorted linear geometry to four Ba2+ and two equivalent Sn4+ atoms. In the fourth O2- site, O2- is bonded in a distorted linear geometry to three Ba2+, one Sr2+, and two equivalent Sn4+ atoms. In the fifth O2- site, O2- is bonded in a distorted linear geometry to two equivalent Ba2+, two equivalent Sr2+, and two equivalent Sn4+ atoms.
DOI: 10.17188/1747395
title: Materials Data on Dy3Ga8Ir3 by Materials Project

description: Dy3Ir3Ga8 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 in a 12-coordinate geometry to four equivalent Ir and twelve Ga atoms. All Dy–Ir bond lengths are 3.49 Å. There are eight shorter (3.21 Å) and four longer (3.22 Å) Dy–Ga bond lengths. In the second Dy site, Dy is bonded in a 12-coordinate geometry to four Ir and eight Ga atoms. There are two shorter (2.95 Å) and two longer (2.99 Å) Dy–Ir bond lengths. There are four shorter (3.03 Å) and four longer (3.18 Å) Dy–Ga bond lengths. There are two inequivalent Ir sites. In the first Ir site, Ir is bonded in a distorted body-centered cubic geometry to four equivalent Dy and four equivalent Ga atoms. All Ir–Ga bond lengths are 2.62 Å. In the second Ir site, Ir is bonded in a 12-coordinate geometry to four Dy and six Ga atoms. There are two shorter (2.56 Å) and four longer (2.61 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 Dy, three Ir, and three equivalent Ga atoms. There are two shorter (2.67 Å) and one longer (2.69 Å) Ga–Ga bond lengths. In the second Ga site, Ga is bonded in a 1-coordinate geometry to four Dy, one Ir, and four Ga atoms. The Ga–Ga bond length is 2.54 Å.
DOI: 10.17188/1747396
title: Materials Data on Dy3Ho by Materials Project

description: HoDy3 is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Ho is bonded to twelve equivalent Dy atoms to form HoDy12 cuboctahedra that share corners with twelve equivalent HoDy12 cuboctahedra, edges with twenty-four equivalent DyDy8Ho4 cuboctahedra, faces with six equivalent HoDy12 cuboctahedra, and faces with twelve equivalent DyDy8Ho4 cuboctahedra. All Ho–Dy bond lengths are 3.53 Å. Dy is bonded to four equivalent Ho and eight equivalent Dy atoms to form DyDy8Ho4 cuboctahedra that share corners with twelve equivalent DyDy8Ho4 cuboctahedra, edges with eight equivalent HoDy12 cuboctahedra, edges with sixteen equivalent DyDy8Ho4 cuboctahedra, faces with four equivalent HoDy12 cuboctahedra, and faces with fourteen equivalent DyDy8Ho4 cuboctahedra. All Dy–Dy bond lengths are 3.53 Å.
DOI: 10.17188/1747397
title: Materials Data on Li2GePt by Materials Project

description: Li2PtGe 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 Pt and four equivalent Ge atoms. All Li–Pt bond lengths are 2.60 Å. All Li–Ge bond lengths are 2.60 Å. Pt is bonded in a body-centered cubic geometry to eight equivalent Li atoms. Ge is bonded in a body-centered cubic geometry to eight equivalent Li atoms.
DOI: 10.17188/1747398
title: Materials Data on Zn2AgPt by Materials Project

description: PtAgZn2 crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two PtAgZn2 ribbons oriented in the (1, 0, 0) direction. Pt is bonded in a linear geometry to two equivalent Zn atoms. Both Pt–Zn bond lengths are 2.39 Å. Ag is bonded in a linear geometry to two equivalent Zn atoms. Both Ag–Zn bond lengths are 2.52 Å. Zn is bonded in a linear geometry to one Pt and one Ag atom.
DOI: 10.17188/1747400
title: Materials Data on Ni by Materials Project

description: Ni crystallizes in the orthorhombic Pmmn space group. The structure is zero-dimensional and consists of two Ni clusters. there are two inequivalent Ni sites. In the first Ni site, Ni is bonded in a single-bond geometry to one Ni atom. The Ni–Ni bond length is 2.27 Å. In the second Ni site, Ni is bonded in a distorted single-bond geometry to one Ni atom.
DOI: 10.17188/1747401
title: Materials Data on Na2FeO3 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: 10.17188/1747402
title: Materials Data on Li3Mn5OF11 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