cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1704697
title: Materials Data on Rb3Bi2I9 by Materials Project

description: Rb3Bi2I9 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 9-coordinate geometry to nine I1- atoms. There are a spread of Rb–I bond distances ranging from 3.77–4.40 Å. In the second Rb1+ site, Rb1+ is bonded in a 9-coordinate geometry to nine I1- atoms. There are a spread of Rb–I bond distances ranging from 3.81–4.40 Å. In the third Rb1+ site, Rb1+ is bonded in a 7-coordinate geometry to eight I1- atoms. There are a spread of Rb–I bond distances ranging from 3.74–4.43 Å. There are two inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded to six I1- atoms to form corner-sharing BiI6 octahedra. The corner-sharing octahedra tilt angles range from 20–37°. There are a spread of Bi–I bond distances ranging from 2.98–3.31 Å. In the second Bi3+ site, Bi3+ is bonded to six I1- atoms to form corner-sharing BiI6 octahedra. The corner-sharing octahedra tilt angles range from 20–37°. There are a spread of Bi–I bond distances ranging from 2.97–3.32 Å. There are nine inequivalent I1- sites. In the first I1- site, I1- is bonded in a 4-coordinate geometry to three equivalent Rb1+ and one Bi3+ atom. In the second I1- site, I1- is bonded in a 4-coordinate geometry to three Rb1+ and one Bi3+ atom. In the third I1- site, I1- is bonded in a 4-coordinate geometry to three Rb1+ and one Bi3+ atom. In the fourth I1- site, I1- is bonded in a 3-coordinate geometry to three Rb1+ and one Bi3+ atom. In the fifth I1- site, I1- is bonded in a 4-coordinate geometry to three Rb1+ and two Bi3+ atoms. In the sixth I1- site, I1- is bonded in a distorted see-saw-like geometry to two Rb1+ and two Bi3+ atoms. In the seventh I1- site, I1- is bonded in a 4-coordinate geometry to three Rb1+ and two Bi3+ atoms. In the eighth I1- site, I1- is bonded in a 4-coordinate geometry to three Rb1+ and one Bi3+ atom. In the ninth I1- site, I1- is bonded in a 3-coordinate geometry to three Rb1+ and one Bi3+ atom.
DOI: 10.17188/1704698
title: Materials Data on Rb8Ta6O19 by Materials Project

description: Rb8Ta6O19 crystallizes in the tetragonal I4/m space group. The structure is three-dimensional. Rb1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Rb–O bond distances ranging from 2.77–3.29 Å. There are two inequivalent Ta5+ sites. In the first Ta5+ site, Ta5+ is bonded to six O2- atoms to form distorted corner-sharing TaO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Ta–O bond distances ranging from 1.84–2.35 Å. In the second Ta5+ site, Ta5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ta–O bond distances ranging from 1.83–2.40 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Rb1+ and two Ta5+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to four equivalent Rb1+ and one Ta5+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to four equivalent Rb1+ and one Ta5+ atom. In the fourth O2- site, O2- is bonded in an octahedral geometry to six Ta5+ atoms. In the fifth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Rb1+ and two equivalent Ta5+ atoms.
DOI: 10.17188/1704699
title: Materials Data on Ba3Cu17AgP6 by Materials Project

description: Ba3AgCu17P6 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Ba sites. In the first Ba site, Ba is bonded in a 8-coordinate geometry to eight Cu and eight P atoms. There are four shorter (3.43 Å) and four longer (3.54 Å) Ba–Cu bond lengths. There are four shorter (3.41 Å) and four longer (3.42 Å) Ba–P bond lengths. In the second Ba site, Ba is bonded in a 8-coordinate geometry to eight Cu and eight P atoms. There are two shorter (3.44 Å) and six longer (3.54 Å) Ba–Cu bond lengths. There are a spread of Ba–P bond distances ranging from 3.40–3.43 Å. Ag is bonded to twelve Cu atoms to form distorted corner-sharing AgCu12 cuboctahedra. There are a spread of Ag–Cu bond distances ranging from 2.65–2.94 Å. There are six inequivalent Cu sites. In the first Cu site, Cu is bonded in a distorted bent 120 degrees geometry to two Ba, four Cu, and two P atoms. There are a spread of Cu–Cu bond distances ranging from 2.52–2.54 Å. There are one shorter (2.31 Å) and one longer (2.32 Å) Cu–P bond lengths. In the second Cu site, Cu is bonded in a distorted bent 120 degrees geometry to two Ba, one Ag, three Cu, and two P atoms. There are a spread of Cu–Cu bond distances ranging from 2.51–2.60 Å. There are one shorter (2.29 Å) and one longer (2.30 Å) Cu–P bond lengths. In the third Cu site, Cu is bonded in a distorted bent 120 degrees geometry to two equivalent Ba, one Ag, three Cu, and two P atoms. There are one shorter (2.51 Å) and two longer (2.59 Å) Cu–Cu bond lengths. Both Cu–P bond lengths are 2.30 Å. In the fourth Cu site, Cu is bonded in a 10-coordinate geometry to one Ag, eleven Cu, and two P atoms. There are one shorter (2.87 Å) and two longer (2.89 Å) Cu–Cu bond lengths. Both Cu–P bond lengths are 2.58 Å. In the fifth Cu site, Cu is bonded in a 2-coordinate geometry to two equivalent Ag, ten Cu, and two equivalent P atoms. Both Cu–Cu bond lengths are 2.92 Å. Both Cu–P bond lengths are 2.58 Å. In the sixth Cu site, Cu is bonded in a distorted body-centered cubic geometry to twelve Cu atoms. There are three inequivalent P sites. In the first P site, P is bonded in a 9-coordinate geometry to four Ba and five Cu atoms. In the second P site, P is bonded in a 9-coordinate geometry to four Ba and five Cu atoms. In the third P site, P is bonded in a 9-coordinate geometry to four Ba and five Cu atoms.
DOI: 10.17188/1704700
title: Materials Data on Mg(BrO6)2 by Materials Project

description: MgO6(BrO3)2 is Fluorite structured and crystallizes in the cubic Pa-3 space group. The structure is zero-dimensional and consists of eight hypobromous acid;dihydrate molecules and four magnesium;dihydroxide;tetrahydrate molecules.
DOI: 10.17188/1704701
title: Materials Data on Cs3Cu3Cl8O by Materials Project

description: Cs3Cu3OCl8 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 7-coordinate geometry to nine Cl1- atoms. There are a spread of Cs–Cl bond distances ranging from 3.42–3.99 Å. In the second Cs1+ site, Cs1+ is bonded in a 10-coordinate geometry to ten Cl1- atoms. There are a spread of Cs–Cl bond distances ranging from 3.42–4.01 Å. In the third Cs1+ site, Cs1+ is bonded in a 10-coordinate geometry to ten Cl1- atoms. There are a spread of Cs–Cl bond distances ranging from 3.46–3.92 Å. There are three inequivalent Cu+2.33+ sites. In the first Cu+2.33+ site, Cu+2.33+ is bonded in a 6-coordinate geometry to one O2- and five Cl1- atoms. The Cu–O bond length is 1.90 Å. There are a spread of Cu–Cl bond distances ranging from 2.25–2.89 Å. In the second Cu+2.33+ site, Cu+2.33+ is bonded in a 6-coordinate geometry to one O2- and five Cl1- atoms. The Cu–O bond length is 1.93 Å. There are a spread of Cu–Cl bond distances ranging from 2.27–3.01 Å. In the third Cu+2.33+ site, Cu+2.33+ is bonded in a 4-coordinate geometry to one O2- and five Cl1- atoms. The Cu–O bond length is 1.91 Å. There are a spread of Cu–Cl bond distances ranging from 2.24–3.03 Å. O2- is bonded in a trigonal non-coplanar geometry to three Cu+2.33+ atoms. There are eight inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted single-bond geometry to five Cs1+ and one Cu+2.33+ atom. In the second Cl1- site, Cl1- is bonded in a 1-coordinate geometry to three Cs1+ and two Cu+2.33+ atoms. In the third Cl1- site, Cl1- is bonded in a 2-coordinate geometry to four Cs1+ and two Cu+2.33+ atoms. In the fourth Cl1- site, Cl1- is bonded in a 1-coordinate geometry to three Cs1+ and two Cu+2.33+ atoms. In the fifth Cl1- site, Cl1- is bonded in a 1-coordinate geometry to four Cs1+ and one Cu+2.33+ atom. In the sixth Cl1- site, Cl1- is bonded in a 1-coordinate geometry to four Cs1+ and two Cu+2.33+ atoms. In the seventh Cl1- site, Cl1- is bonded in a 1-coordinate geometry to three Cs1+ and three Cu+2.33+ atoms. In the eighth Cl1- site, Cl1- is bonded in a distorted single-bond geometry to three Cs1+ and two Cu+2.33+ atoms.
DOI: 10.17188/1704703
title: Materials Data on P4WO13 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: 10.17188/1704704
title: Materials Data on BaU2(AsO11)2 by Materials Project

description: BaU2(AsO11)2 crystallizes in the monoclinic P2/c space group. The structure is three-dimensional. Ba is bonded in a 2-coordinate geometry to six O atoms. There are a spread of Ba–O bond distances ranging from 2.58–3.34 Å. U is bonded to six O atoms to form UO6 octahedra that share corners with four equivalent AsO4 tetrahedra. There are a spread of U–O bond distances ranging from 1.81–2.27 Å. As is bonded to four O atoms to form AsO4 tetrahedra that share corners with four equivalent UO6 octahedra. The corner-sharing octahedra tilt angles range from 37–44°. All As–O bond lengths are 1.72 Å. There are eleven inequivalent O sites. In the first O site, O is bonded in a distorted bent 150 degrees geometry to one Ba and one O atom. The O–O bond length is 1.23 Å. In the second O site, O is bonded in a distorted single-bond geometry to one O atom. In the third O site, O is bonded in a distorted bent 150 degrees geometry to one Ba and one U atom. In the fourth O site, O is bonded in a bent 150 degrees geometry to one Ba and one O atom. The O–O bond length is 1.31 Å. In the fifth O site, O is bonded in a bent 150 degrees geometry to one U and one As atom. In the sixth O site, O is bonded in a bent 120 degrees geometry to two O atoms. The O–O bond length is 1.28 Å. In the seventh O site, O is bonded in a distorted bent 150 degrees geometry to one U and one As atom. In the eighth O site, O is bonded in a single-bond geometry to one O atom. In the ninth O site, O is bonded in a bent 150 degrees geometry to one U and one As atom. In the tenth O site, O is bonded in a bent 150 degrees geometry to one U and one As atom. In the eleventh O site, O is bonded in a single-bond geometry to one U atom.
DOI: 10.17188/1704705
title: Materials Data on K2Be2NiH6F8 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: 10.17188/1704706
title: Materials Data on LiFeF4 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: 10.17188/1704707
title: Materials Data on Na3Cu by Materials Project

description: Na3Cu is alpha bismuth trifluoride structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Na sites. In the first Na site, Na is bonded in a 4-coordinate geometry to four equivalent Na and four equivalent Cu atoms. All Na–Na bond lengths are 3.24 Å. All Na–Cu bond lengths are 3.24 Å. In the second Na site, Na is bonded to eight equivalent Na and four equivalent Cu atoms to form NaNa8Cu4 cuboctahedra that share corners with four equivalent NaNa8Cu4 cuboctahedra, corners with eight equivalent CuNa12 cuboctahedra, edges with eight equivalent NaNa8Cu4 cuboctahedra, faces with four equivalent NaNa8Cu4 cuboctahedra, and faces with six equivalent CuNa12 cuboctahedra. All Na–Cu bond lengths are 3.44 Å. Cu is bonded to twelve Na atoms to form CuNa12 cuboctahedra that share corners with four equivalent CuNa12 cuboctahedra, corners with eight equivalent NaNa8Cu4 cuboctahedra, edges with eight equivalent CuNa12 cuboctahedra, faces with four equivalent CuNa12 cuboctahedra, and faces with six equivalent NaNa8Cu4 cuboctahedra.
DOI: 10.17188/1704708
title: Materials Data on VZnSe2O7 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: 10.17188/1704709
title: Materials Data on Nb10(SnGe)3 by Materials Project

description: Nb10(SnGe)3 crystallizes in the orthorhombic Fmm2 space group. The structure is three-dimensional. there are five inequivalent Nb sites. In the first Nb site, Nb is bonded in a 6-coordinate geometry to four Sn and two equivalent Ge atoms. There are a spread of Nb–Sn bond distances ranging from 2.78–3.05 Å. Both Nb–Ge bond lengths are 2.75 Å. In the second Nb site, Nb is bonded in a 6-coordinate geometry to three equivalent Sn and three Ge atoms. There are one shorter (2.89 Å) and two longer (3.07 Å) Nb–Sn bond lengths. There are one shorter (2.72 Å) and two longer (2.76 Å) Nb–Ge bond lengths. In the third Nb site, Nb is bonded in a 6-coordinate geometry to two Sn and four Ge atoms. There are one shorter (2.80 Å) and one longer (2.83 Å) Nb–Sn bond lengths. There are two shorter (2.79 Å) and two longer (3.04 Å) Nb–Ge bond lengths. In the fourth Nb site, Nb is bonded in a 6-coordinate geometry to three Sn and three Ge atoms. There are one shorter (2.87 Å) and two longer (3.05 Å) Nb–Sn bond lengths. There are one shorter (2.71 Å) and two longer (2.77 Å) Nb–Ge bond lengths. In the fifth Nb site, Nb is bonded in a 6-coordinate geometry to two equivalent Nb, three Sn, and one Ge atom. There are one shorter (2.61 Å) and one longer (2.63 Å) Nb–Nb bond lengths. All Nb–Sn bond lengths are 2.87 Å. The Nb–Ge bond length is 2.74 Å. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded in a 10-coordinate geometry to ten Nb atoms. In the second Sn site, Sn is bonded in a 10-coordinate geometry to ten Nb atoms. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 10-coordinate geometry to eight Nb and two equivalent Ge atoms. Both Ge–Ge bond lengths are 2.62 Å. In the second Ge site, Ge is bonded in a 10-coordinate geometry to ten Nb atoms.
DOI: 10.17188/1704710
title: Materials Data on NaLi2MnPCO7 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: 10.17188/1704711
title: Materials Data on Dy5Ir3 by Materials Project

description: Dy5Ir3 crystallizes in the tetragonal P4/ncc space group. The structure is three-dimensional. there are two inequivalent Dy sites. In the first Dy site, Dy is bonded to five Ir atoms to form distorted DyIr5 trigonal bipyramids that share corners with four equivalent DyIr4 tetrahedra, corners with eleven equivalent DyIr5 trigonal bipyramids, an edgeedge with one DyIr4 tetrahedra, edges with six equivalent DyIr5 trigonal bipyramids, and faces with two equivalent DyIr5 trigonal bipyramids. There are a spread of Dy–Ir bond distances ranging from 2.89–3.14 Å. In the second Dy site, Dy is bonded to four equivalent Ir atoms to form DyIr4 tetrahedra that share corners with sixteen equivalent DyIr5 trigonal bipyramids, edges with two equivalent DyIr4 tetrahedra, and edges with four equivalent DyIr5 trigonal bipyramids. All Dy–Ir bond lengths are 2.85 Å. There are two inequivalent Ir sites. In the first Ir site, Ir is bonded in a 8-coordinate geometry to eight Dy atoms. In the second Ir site, Ir is bonded in a 8-coordinate geometry to eight equivalent Dy atoms.
DOI: 10.17188/1704712
title: Materials Data on H7AuN4O15 by Materials Project

description: Au(NO3)4H5O2H2O crystallizes in the monoclinic C2/c space group. The structure is zero-dimensional and consists of four chebi:30328 molecules, four molecular hydrogen;dihydrate molecules, and four water molecules.
DOI: 10.17188/1704713
title: Materials Data on LiPd5O6 by Materials Project

description: LiPd5O6 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Li is bonded to six O atoms to form distorted LiO6 octahedra that share corners with two equivalent PdO6 octahedra and edges with eight PdO6 octahedra. The corner-sharing octahedral tilt angles are 12°. There are four shorter (2.32 Å) and two longer (2.62 Å) Li–O bond lengths. There are three inequivalent Pd sites. In the first Pd site, Pd is bonded to six O atoms to form PdO6 octahedra that share corners with two equivalent LiO6 octahedra, corners with four equivalent PdO6 octahedra, edges with two equivalent LiO6 octahedra, and edges with four equivalent PdO6 octahedra. The corner-sharing octahedra tilt angles range from 12–20°. There are four shorter (2.17 Å) and two longer (2.29 Å) Pd–O bond lengths. In the second Pd site, Pd is bonded to six O atoms to form distorted PdO6 octahedra that share corners with two equivalent PdO6 octahedra, edges with three equivalent LiO6 octahedra, and edges with five PdO6 octahedra. The corner-sharing octahedral tilt angles are 20°. There are a spread of Pd–O bond distances ranging from 2.05–2.41 Å. In the third Pd site, Pd is bonded in a square co-planar geometry to four O atoms. There are two shorter (2.08 Å) and two longer (2.13 Å) Pd–O bond lengths. There are two inequivalent O sites. In the first O site, O is bonded to one Li and five Pd atoms to form distorted OLiPd5 octahedra that share corners with two equivalent OLiPd5 octahedra, corners with eight equivalent OLiPd4 square pyramids, edges with two equivalent OLiPd5 octahedra, and edges with six equivalent OLiPd4 square pyramids. The corner-sharing octahedral tilt angles are 0°. In the second O site, O is bonded to one Li and four Pd atoms to form distorted OLiPd4 square pyramids that share corners with four equivalent OLiPd5 octahedra, corners with five equivalent OLiPd4 square pyramids, edges with three equivalent OLiPd5 octahedra, and edges with four equivalent OLiPd4 square pyramids. The corner-sharing octahedra tilt angles range from 14–84°.
DOI: 10.17188/1704714
title: Materials Data on TaNbRu2 by Materials Project

description: TaNbRu2 crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two TaNbRu2 ribbons oriented in the (1, 0, 0) direction. Ta is bonded in a linear geometry to two equivalent Ru atoms. Both Ta–Ru bond lengths are 2.22 Å. Nb is bonded in a linear geometry to two equivalent Ru atoms. Both Nb–Ru bond lengths are 2.24 Å. Ru is bonded in a linear geometry to one Ta and one Nb atom.
DOI: 10.17188/1704715
title: Materials Data on KCaAsO12 by Materials Project

description: KCaO8AsO4 crystallizes in the orthorhombic Amm2 space group. The structure is two-dimensional and consists of two AsO4 clusters and two KCaO8 sheets oriented in the (0, 1, 0) direction. In each AsO4 cluster, As is bonded in a tetrahedral geometry to four O atoms. All As–O bond lengths are 1.76 Å. There are two inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one As atom. In the second O site, O is bonded in a distorted single-bond geometry to one As atom. In each KCaO8 sheet, K is bonded in a 6-coordinate geometry to six O atoms. There are four shorter (2.72 Å) and two longer (2.83 Å) K–O bond lengths. Ca is bonded in a 6-coordinate geometry to six O atoms. There are two shorter (2.25 Å) and four longer (2.53 Å) Ca–O bond lengths. There are three inequivalent O sites. In the first O site, O is bonded in a bent 120 degrees geometry to one K and one O atom. The O–O bond length is 1.25 Å. In the second O site, O is bonded in a single-bond geometry to one Ca atom. In the third O site, O is bonded in a trigonal planar geometry to one K, one Ca, and one O atom. The O–O bond length is 1.29 Å.
DOI: 10.17188/1704716
title: Materials Data on CrH18C5(NO)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: 10.17188/1704719
title: Materials Data on Ta2ZnRe by Materials Project

description: Ta2ReZn crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two Ta2ReZn ribbons oriented in the (1, 0, 0) direction. Ta is bonded in a linear geometry to one Re and one Zn atom. The Ta–Re bond length is 2.28 Å. The Ta–Zn bond length is 2.79 Å. Re is bonded in a linear geometry to two equivalent Ta atoms. Zn is bonded in a linear geometry to two equivalent Ta atoms.
DOI: 10.17188/1704720
title: Materials Data on FeHO2 by Materials Project

description: FeOOH crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Fe3+ is bonded to five O2- atoms to form corner-sharing FeO5 trigonal bipyramids. There are a spread of Fe–O bond distances ranging from 1.93–2.09 Å. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to three equivalent Fe3+ atoms. In the second O2- site, O2- is bonded in a single-bond geometry to two equivalent Fe3+ and one H1+ atom.
DOI: 10.17188/1704721
title: Materials Data on TiH6(OF3)2 by Materials Project

description: TiH6(OF3)2 crystallizes in the trigonal P321 space group. The structure is two-dimensional and consists of one TiH6(OF3)2 sheet oriented in the (0, 0, 1) direction. Ti4+ is bonded in a distorted octahedral geometry to six equivalent F1- atoms. All Ti–F bond lengths are 1.90 Å. H1+ is bonded in a linear geometry to one O2- and one F1- atom. The H–O bond length is 1.02 Å. The H–F bond length is 1.53 Å. O2- is bonded in a trigonal non-coplanar geometry to three equivalent H1+ atoms. F1- is bonded in a bent 120 degrees geometry to one Ti4+ and one H1+ atom.
DOI: 10.17188/1704722
title: Materials Data on VHO3 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: 10.17188/1704723
title: Materials Data on LiFeP2O7 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: 10.17188/1704724
title: Materials Data on Li2V3O6 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