cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1736922
title: Materials Data on Yb6Nb4Al43 by Materials Project

description: Yb6Nb4Al43 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. Yb is bonded in a 6-coordinate geometry to one Yb, one Nb, and fifteen Al atoms. The Yb–Yb bond length is 3.45 Å. The Yb–Nb bond length is 3.56 Å. There are a spread of Yb–Al bond distances ranging from 3.11–3.49 Å. There are two inequivalent Nb sites. In the first Nb site, Nb is bonded to twelve Al atoms to form corner-sharing NbAl12 cuboctahedra. There are six shorter (2.72 Å) and six longer (2.90 Å) Nb–Al bond lengths. In the second Nb site, Nb is bonded to two equivalent Yb and ten Al atoms to form distorted NbYb2Al10 cuboctahedra that share corners with four NbAl12 cuboctahedra and faces with four equivalent AlYb3Al9 cuboctahedra. There are a spread of Nb–Al bond distances ranging from 2.62–2.77 Å. There are seven inequivalent Al sites. In the first Al site, Al is bonded in a 12-coordinate geometry to one Yb, two Nb, and nine Al atoms. There are a spread of Al–Al bond distances ranging from 2.79–3.09 Å. In the second Al site, Al is bonded in a 12-coordinate geometry to two equivalent Yb, one Nb, and nine Al atoms. There are a spread of Al–Al bond distances ranging from 2.78–3.06 Å. In the third Al site, Al is bonded in a 12-coordinate geometry to four equivalent Yb and eight Al atoms. There are a spread of Al–Al bond distances ranging from 2.80–3.11 Å. In the fourth Al site, Al is bonded in a 12-coordinate geometry to two equivalent Yb, one Nb, and nine Al atoms. There are a spread of Al–Al bond distances ranging from 2.76–3.08 Å. In the fifth Al site, Al is bonded in a 10-coordinate geometry to two equivalent Yb, one Nb, and seven Al atoms. There are two shorter (2.86 Å) and one longer (2.90 Å) Al–Al bond lengths. In the sixth Al site, Al is bonded in a 12-coordinate geometry to two equivalent Nb and ten Al atoms. Both Al–Al bond lengths are 2.87 Å. In the seventh Al site, Al is bonded to three equivalent Yb and nine Al atoms to form AlYb3Al9 cuboctahedra that share corners with three equivalent AlYb3Al9 cuboctahedra, faces with two equivalent AlYb3Al9 cuboctahedra, and faces with three equivalent NbYb2Al10 cuboctahedra.
DOI: 10.17188/1736923
title: Materials Data on Gd4(SiS4)3 by Materials Project

description: Gd4(SiS4)3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are four inequivalent Gd3+ sites. In the first Gd3+ site, Gd3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Gd–S bond distances ranging from 2.81–3.17 Å. In the second Gd3+ site, Gd3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Gd–S bond distances ranging from 2.83–3.02 Å. In the third Gd3+ site, Gd3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Gd–S bond distances ranging from 2.80–3.31 Å. In the fourth Gd3+ site, Gd3+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Gd–S bond distances ranging from 2.74–3.31 Å. There are three inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded in a tetrahedral geometry to four S2- atoms. There are a spread of Si–S bond distances ranging from 2.10–2.15 Å. In the second Si4+ site, Si4+ is bonded in a tetrahedral geometry to four S2- atoms. There are a spread of Si–S bond distances ranging from 2.08–2.14 Å. In the third Si4+ site, Si4+ is bonded in a tetrahedral geometry to four S2- atoms. There are a spread of Si–S bond distances ranging from 2.11–2.15 Å. There are twelve inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Gd3+ and one Si4+ atom. In the second S2- site, S2- is bonded in a distorted T-shaped geometry to two Gd3+ and one Si4+ atom. In the third S2- site, S2- is bonded in a 3-coordinate geometry to two Gd3+ and one Si4+ atom. In the fourth S2- site, S2- is bonded in a 3-coordinate geometry to two equivalent Gd3+ and one Si4+ atom. In the fifth S2- site, S2- is bonded to three Gd3+ and one Si4+ atom to form distorted corner-sharing SGd3Si trigonal pyramids. In the sixth S2- site, S2- is bonded in a 4-coordinate geometry to three Gd3+ and one Si4+ atom. In the seventh S2- site, S2- is bonded in a 4-coordinate geometry to three Gd3+ and one Si4+ atom. In the eighth S2- site, S2- is bonded in a 1-coordinate geometry to three Gd3+ and one Si4+ atom. In the ninth S2- site, S2- is bonded in a 3-coordinate geometry to two Gd3+ and one Si4+ atom. In the tenth S2- site, S2- is bonded to three Gd3+ and one Si4+ atom to form a mixture of distorted edge and corner-sharing SGd3Si trigonal pyramids. In the eleventh S2- site, S2- is bonded in a 4-coordinate geometry to three Gd3+ and one Si4+ atom. In the twelfth S2- site, S2- is bonded in a 3-coordinate geometry to two Gd3+ and one Si4+ atom.
DOI: 10.17188/1736924
title: Materials Data on CsVPO5 by Materials Project

description: CsVOPO4 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. Cs1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Cs–O bond distances ranging from 3.12–3.47 Å. V4+ is bonded to five O2- atoms to form distorted VO5 trigonal bipyramids that share corners with two equivalent PO4 tetrahedra and an edgeedge with one PO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.65–2.03 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent VO5 trigonal bipyramids and an edgeedge with one VO5 trigonal bipyramid. There are a spread of P–O bond distances ranging from 1.53–1.58 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Cs1+, one V4+, and one P5+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to three equivalent Cs1+ and one V4+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Cs1+, one V4+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Cs1+, one V4+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Cs1+, one V4+, and one P5+ atom.
DOI: 10.17188/1736925
title: Materials Data on Ba2Yb2Al4Si3(N5O2)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: 10.17188/1736926
title: Materials Data on Cs2LiScCl6 by Materials Project

description: Cs2LiScCl6 is (Cubic) Perovskite-derived structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded to twelve Cl1- atoms to form CsCl12 cuboctahedra that share corners with nine CsCl12 cuboctahedra, corners with three equivalent LiCl6 octahedra, faces with seven CsCl12 cuboctahedra, faces with three equivalent LiCl6 octahedra, and faces with four ScCl6 octahedra. The corner-sharing octahedral tilt angles are 11°. There are a spread of Cs–Cl bond distances ranging from 3.73–3.79 Å. In the second Cs1+ site, Cs1+ is bonded to twelve Cl1- atoms to form CsCl12 cuboctahedra that share corners with nine CsCl12 cuboctahedra, corners with three equivalent ScCl6 octahedra, faces with seven CsCl12 cuboctahedra, faces with three equivalent ScCl6 octahedra, and faces with four equivalent LiCl6 octahedra. The corner-sharing octahedral tilt angles are 14°. There are a spread of Cs–Cl bond distances ranging from 3.73–3.79 Å. Li1+ is bonded to six Cl1- atoms to form LiCl6 octahedra that share corners with three equivalent CsCl12 cuboctahedra, corners with three equivalent ScCl6 octahedra, faces with seven CsCl12 cuboctahedra, and a faceface with one ScCl6 octahedra. The corner-sharing octahedral tilt angles are 3°. There are three shorter (2.63 Å) and three longer (2.64 Å) Li–Cl bond lengths. There are two inequivalent Sc3+ sites. In the first Sc3+ site, Sc3+ is bonded to six equivalent Cl1- atoms to form ScCl6 octahedra that share corners with six equivalent LiCl6 octahedra and faces with eight CsCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 3°. All Sc–Cl bond lengths are 2.52 Å. In the second Sc3+ site, Sc3+ is bonded to six equivalent Cl1- atoms to form ScCl6 octahedra that share corners with six equivalent CsCl12 cuboctahedra, faces with six equivalent CsCl12 cuboctahedra, and faces with two equivalent LiCl6 octahedra. All Sc–Cl bond lengths are 2.50 Å. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 6-coordinate geometry to four Cs1+, one Li1+, and one Sc3+ atom. In the second Cl1- site, Cl1- is bonded in a distorted linear geometry to four Cs1+, one Li1+, and one Sc3+ atom.
DOI: 10.17188/1736927
title: Materials Data on Mn6OF11 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: 10.17188/1736930
title: Materials Data on TbFeB4 by Materials Project

description: TbFeB4 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. Tb3+ is bonded in a 4-coordinate geometry to fourteen B+1.50- atoms. There are a spread of Tb–B bond distances ranging from 2.59–2.71 Å. Fe3+ is bonded in a 10-coordinate geometry to ten B+1.50- atoms. There are a spread of Fe–B bond distances ranging from 2.20–2.29 Å. There are four inequivalent B+1.50- sites. In the first B+1.50- site, B+1.50- is bonded in a 9-coordinate geometry to two equivalent Tb3+, four equivalent Fe3+, and three B+1.50- atoms. There is one shorter (1.68 Å) and two longer (1.72 Å) B–B bond length. In the second B+1.50- site, B+1.50- is bonded in a 9-coordinate geometry to four equivalent Tb3+, two equivalent Fe3+, and three B+1.50- atoms. There is one shorter (1.79 Å) and one longer (1.81 Å) B–B bond length. In the third B+1.50- site, B+1.50- is bonded in a 9-coordinate geometry to four equivalent Tb3+, two equivalent Fe3+, and three B+1.50- atoms. There is one shorter (1.80 Å) and one longer (1.85 Å) B–B bond length. In the fourth B+1.50- site, B+1.50- is bonded in a 9-coordinate geometry to four equivalent Tb3+, two equivalent Fe3+, and three B+1.50- atoms.
DOI: 10.17188/1736931
title: Materials Data on SrLi2Ge by Materials Project

description: Li2SrGe crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two Li2SrGe ribbons oriented in the (1, 0, 0) direction. Li is bonded in a distorted single-bond geometry to one Sr and one Ge atom. The Li–Sr bond length is 3.60 Å. The Li–Ge bond length is 2.48 Å. Sr is bonded in a linear geometry to two equivalent Li atoms. Ge is bonded in a linear geometry to two equivalent Li atoms.
DOI: 10.17188/1736932
title: Materials Data on BaMn4O8 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: 10.17188/1736933
title: Materials Data on FeNi(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: 10.17188/1736934
title: Materials Data on Li4V2Fe5O12 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: 10.17188/1736935
title: Materials Data on Li3Fe5O12 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: 10.17188/1736936
title: Materials Data on Tc3Sn by Materials Project

description: Tc3Sn is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are two inequivalent Tc+1.33- sites. In the first Tc+1.33- site, Tc+1.33- is bonded in a distorted body-centered cubic geometry to four equivalent Tc+1.33- and four equivalent Sn4+ atoms. All Tc–Tc bond lengths are 2.75 Å. All Tc–Sn bond lengths are 2.75 Å. In the second Tc+1.33- site, Tc+1.33- is bonded in a distorted body-centered cubic geometry to eight equivalent Tc+1.33- and six equivalent Sn4+ atoms. All Tc–Sn bond lengths are 3.17 Å. Sn4+ is bonded in a distorted body-centered cubic geometry to fourteen Tc+1.33- atoms.
DOI: 10.17188/1736937
title: Materials Data on V6O7F5 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: 10.17188/1736938
title: Materials Data on PmSnPt2 by Materials Project

description: PmPt2Sn is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Pm is bonded in a body-centered cubic geometry to eight equivalent Pt and six equivalent Sn atoms. All Pm–Pt bond lengths are 3.00 Å. All Pm–Sn bond lengths are 3.47 Å. Pt is bonded in a body-centered cubic geometry to four equivalent Pm and four equivalent Sn atoms. All Pt–Sn bond lengths are 3.00 Å. Sn is bonded in a distorted body-centered cubic geometry to six equivalent Pm and eight equivalent Pt atoms.
DOI: 10.17188/1736939
title: Materials Data on HfTlF5 by Materials Project

description: HfTlF5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Hf4+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Hf–F bond distances ranging from 2.01–2.25 Å. Tl1+ is bonded in a 4-coordinate geometry to eight F1- atoms. There are a spread of Tl–F bond distances ranging from 2.76–3.40 Å. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted single-bond geometry to one Hf4+ and three equivalent Tl1+ atoms. In the second F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two equivalent Hf4+ atoms. In the third F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two equivalent Hf4+ atoms. In the fourth F1- site, F1- is bonded in a distorted trigonal planar geometry to two equivalent Hf4+ and one Tl1+ atom. In the fifth F1- site, F1- is bonded in a distorted single-bond geometry to one Hf4+ and four equivalent Tl1+ atoms.
DOI: 10.17188/1736940
title: Materials Data on BNF4 by Materials Project

description: NBF4 crystallizes in the orthorhombic Pnma space group. The structure is one-dimensional and consists of four NBF4 ribbons oriented in the (1, 0, 0) direction. B3+ is bonded in a tetrahedral geometry to four F1- atoms. There are a spread of B–F bond distances ranging from 1.36–1.49 Å. N1+ is bonded in a distorted L-shaped geometry to two equivalent F1- atoms. Both N–F bond lengths are 1.91 Å. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one B3+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one B3+ atom. In the third F1- site, F1- is bonded in a distorted bent 120 degrees geometry to one B3+ and one N1+ atom.
DOI: 10.17188/1736941
title: Materials Data on Gd2TiCuO6 by Materials Project

description: Gd2TiCuO6 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Gd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Gd–O bond distances ranging from 2.29–2.70 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 35–38°. There are a spread of Ti–O bond distances ranging from 1.94–1.99 Å. 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 35–38°. There are a spread of Cu–O bond distances ranging from 2.00–2.19 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Gd3+, one Ti4+, and one Cu2+ atom to form distorted corner-sharing OGd2TiCu trigonal pyramids. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Gd3+, one Ti4+, and one Cu2+ atom. In the third O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Gd3+, one Ti4+, and one Cu2+ atom.
DOI: 10.17188/1736943
title: Materials Data on LiEu2Ga7 by Materials Project

description: LiEu2Ga7 crystallizes in the tetragonal P-4m2 space group. The structure is three-dimensional. Li is bonded to four equivalent Eu and eight Ga atoms to form distorted LiEu4Ga8 tetrahedra that share corners with twelve GaEu4Ga8 cuboctahedra, corners with four equivalent LiEu4Ga8 tetrahedra, edges with two equivalent GaEu4Ga8 cuboctahedra, faces with four equivalent GaLi4Eu4Ga4 cuboctahedra, and faces with four equivalent LiEu4Ga8 tetrahedra. All Li–Eu bond lengths are 3.53 Å. There are four shorter (2.60 Å) and four longer (3.04 Å) Li–Ga bond lengths. Eu is bonded in a 8-coordinate geometry to two equivalent Li and fourteen Ga atoms. There are a spread of Eu–Ga bond distances ranging from 3.26–3.53 Å. There are five inequivalent Ga sites. In the first Ga site, Ga is bonded in a 2-coordinate geometry to two equivalent Li, four equivalent Eu, and three Ga atoms. There are one shorter (2.51 Å) and two longer (2.60 Å) Ga–Ga bond lengths. In the second Ga site, Ga is bonded in a 9-coordinate geometry to four equivalent Eu and five Ga atoms. All Ga–Ga bond lengths are 2.65 Å. In the third Ga site, Ga is bonded to four equivalent Eu and eight Ga atoms to form distorted GaEu4Ga8 cuboctahedra that share corners with eight GaLi4Eu4Ga4 cuboctahedra, corners with eight equivalent LiEu4Ga8 tetrahedra, edges with two equivalent GaLi4Eu4Ga4 cuboctahedra, and faces with eight GaEu4Ga8 cuboctahedra. All Ga–Ga bond lengths are 3.04 Å. In the fourth Ga site, Ga is bonded to four equivalent Li, four equivalent Eu, and four equivalent Ga atoms to form GaLi4Eu4Ga4 cuboctahedra that share corners with sixteen GaLi4Eu4Ga4 cuboctahedra, edges with two equivalent GaEu4Ga8 cuboctahedra, faces with four equivalent GaLi4Eu4Ga4 cuboctahedra, and faces with four equivalent LiEu4Ga8 tetrahedra. In the fifth Ga site, Ga is bonded to four equivalent Eu and eight Ga atoms to form distorted GaEu4Ga8 cuboctahedra that share corners with twelve GaLi4Eu4Ga4 cuboctahedra, corners with four equivalent LiEu4Ga8 tetrahedra, edges with two equivalent LiEu4Ga8 tetrahedra, and faces with eight GaEu4Ga8 cuboctahedra.
DOI: 10.17188/1736944
title: Materials Data on ErCuSn by Materials Project

description: ErCuSn crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. Er is bonded in a 12-coordinate geometry to six equivalent Cu and six equivalent Sn atoms. There are three shorter (2.90 Å) and three longer (3.50 Å) Er–Cu bond lengths. There are three shorter (3.09 Å) and three longer (3.25 Å) Er–Sn bond lengths. Cu is bonded in a 10-coordinate geometry to six equivalent Er and four equivalent Sn atoms. There are three shorter (2.69 Å) and one longer (2.93 Å) Cu–Sn bond lengths. Sn is bonded in a 10-coordinate geometry to six equivalent Er and four equivalent Cu atoms.
DOI: 10.17188/1736945
title: Materials Data on Rb2Cr4Cu(HO4)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: 10.25318/1410038501-eng
title: Labour force characteristics, annual

description: Number of persons in the labour force (employment and unemployment) and not in the labour force, unemployment rate, participation rate, and employment rate, by census metropolitan area, sex and age group, last 5 years.
DOI: 10.17188/1736946
title: Materials Data on DyInPt2 by Materials Project

description: DyPt2In crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Dy3+ is bonded in a 8-coordinate geometry to eight equivalent Pt2- atoms. There are six shorter (3.01 Å) and two longer (3.11 Å) Dy–Pt bond lengths. Pt2- is bonded in a 8-coordinate geometry to four equivalent Dy3+ and three equivalent In1+ atoms. All Pt–In bond lengths are 2.78 Å. In1+ is bonded in a distorted hexagonal planar geometry to six equivalent Pt2- atoms.
DOI: 10.17188/1736947
title: Materials Data on KLiCoO2 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: 10.17188/1736948
title: Materials Data on MnZn4O5 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: 10.17188/1736950
title: Materials Data on Co2O3F 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: 10.17188/1736951
title: Materials Data on MnIr by Materials Project

description: IrMn crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Mn is bonded to six equivalent Ir atoms to form a mixture of distorted corner and edge-sharing MnIr6 cuboctahedra. All Mn–Ir bond lengths are 2.61 Å. Ir is bonded to six equivalent Mn atoms to form a mixture of distorted corner and edge-sharing IrMn6 cuboctahedra.
DOI: 10.17188/1736952
title: Materials Data on Mo2C4NO7 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: 10.17188/1736953
title: Materials Data on FeHO2 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: 10.17188/1736955
title: Materials Data on LiV(OF)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