cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1717831
title: Materials Data on Ca(ClO2)2 by Materials Project

description: Ca(O2Cl)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Ca is bonded in a 8-coordinate geometry to five O and three equivalent Cl atoms. There are a spread of Ca–O bond distances ranging from 2.32–3.10 Å. There are a spread of Ca–Cl bond distances ranging from 2.80–2.89 Å. There are four inequivalent O sites. In the first O site, O is bonded in a 3-coordinate geometry to two equivalent Ca and one O atom. The O–O bond length is 1.40 Å. In the second O site, O is bonded in a bent 150 degrees geometry to one Ca and one O atom. The O–O bond length is 1.23 Å. In the third O site, O is bonded in a bent 120 degrees geometry to one Ca and one Cl atom. The O–Cl bond length is 1.61 Å. In the fourth O site, O is bonded in a distorted bent 150 degrees geometry to one Ca and one O atom. There are two inequivalent Cl sites. In the first Cl site, Cl is bonded in a single-bond geometry to one O atom. In the second Cl site, Cl is bonded in a trigonal non-coplanar geometry to three equivalent Ca atoms.
DOI: 10.17188/1717832
title: Materials Data on Ba2TiVS6 by Materials Project

description: Ba2TiVS6 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Ba2+ is bonded to twelve equivalent S2- atoms to form BaS12 cuboctahedra that share corners with six equivalent BaS12 cuboctahedra, corners with three equivalent TiS6 octahedra, corners with three equivalent VS6 octahedra, faces with eight equivalent BaS12 cuboctahedra, faces with three equivalent TiS6 octahedra, and faces with three equivalent VS6 octahedra. The corner-sharing octahedra tilt angles range from 18–20°. There are a spread of Ba–S bond distances ranging from 3.41–3.50 Å. Ti4+ is bonded to six equivalent S2- atoms to form TiS6 octahedra that share corners with six equivalent BaS12 cuboctahedra, faces with six equivalent BaS12 cuboctahedra, and faces with two equivalent VS6 octahedra. All Ti–S bond lengths are 2.43 Å. V4+ is bonded to six equivalent S2- atoms to form VS6 octahedra that share corners with six equivalent BaS12 cuboctahedra, faces with six equivalent BaS12 cuboctahedra, and faces with two equivalent TiS6 octahedra. All V–S bond lengths are 2.38 Å. S2- is bonded in a 6-coordinate geometry to four equivalent Ba2+, one Ti4+, and one V4+ atom.
DOI: 10.17188/1717833
title: Materials Data on Al2O3 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: 10.17188/1717834
title: Materials Data on KSm(SO4)2 by Materials Project

description: KSm(SO4)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. K1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of K–O bond distances ranging from 2.80–3.36 Å. Sm3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sm–O bond distances ranging from 2.41–2.62 Å. There are two inequivalent S6+ sites. In the first S6+ site, S6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.45–1.53 Å. In the second S6+ site, S6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.45–1.52 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Sm3+ and one S6+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+ and one S6+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, two equivalent Sm3+, and one S6+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent K1+, one Sm3+, and one S6+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one Sm3+, and one S6+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Sm3+ and one S6+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent K1+ and one S6+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, one Sm3+, and one S6+ atom.
DOI: 10.17188/1717835
title: Materials Data on LuN3O13 by Materials Project

description: LuN3O13 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four LuN3O13 clusters. Lu is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Lu–O bond distances ranging from 2.27–2.68 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 are a spread of N–O bond distances ranging from 1.21–1.31 Å. In the second 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 1.22–1.30 Å. 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 1.22–1.30 Å. There are thirteen inequivalent O sites. In the first O site, O is bonded in an L-shaped geometry to one Lu and one N atom. In the second O site, O is bonded in a single-bond geometry to one O atom. The O–O bond length is 1.23 Å. In the third O site, O is bonded in a single-bond geometry to one N atom. In the fourth O site, O is bonded in a distorted L-shaped geometry to one Lu and one N atom. In the fifth O site, O is bonded in a distorted L-shaped geometry to one Lu and one N atom. In the sixth O site, O is bonded in a single-bond geometry to one Lu atom. In the seventh O site, O is bonded in a distorted L-shaped geometry to one Lu and one N atom. In the eighth O site, O is bonded in a single-bond geometry to one N atom. In the ninth O site, O is bonded in a distorted L-shaped geometry to one Lu and one N atom. In the tenth O site, O is bonded in a distorted bent 150 degrees geometry to one Lu and one O atom. In the eleventh O site, O is bonded in a single-bond geometry to one Lu atom. In the twelfth O site, O is bonded in a single-bond geometry to one N atom. In the thirteenth O site, O is bonded in an L-shaped geometry to one Lu and one N atom.
DOI: 10.17188/1717836
title: Materials Data on Fe3(O2F)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: 10.17188/1717837
title: Materials Data on MgIn2 by Materials Project

description: MgIn2 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are two inequivalent Mg sites. In the first Mg site, Mg is bonded in a 12-coordinate geometry to eight In atoms. There are a spread of Mg–In bond distances ranging from 3.16–3.37 Å. In the second Mg site, Mg is bonded in a 12-coordinate geometry to eight In atoms. There are a spread of Mg–In bond distances ranging from 3.11–3.31 Å. There are four inequivalent In sites. In the first In site, In is bonded in a 12-coordinate geometry to three Mg and nine In atoms. There are a spread of In–In bond distances ranging from 3.11–3.48 Å. In the second In site, In is bonded in a 12-coordinate geometry to four Mg and three equivalent In atoms. In the third In site, In is bonded in a 12-coordinate geometry to four Mg and two equivalent In atoms. In the fourth In site, In is bonded in a 12-coordinate geometry to five Mg and two equivalent In atoms.
DOI: 10.17188/1717838
title: Materials Data on ZnHIO4 by Materials Project

description: ZnIO3(OH) crystallizes in the monoclinic Cc space group. The structure is two-dimensional and consists of two ZnIO3(OH) sheets oriented in the (0, 1, 0) direction. Zn2+ is bonded to five O2- atoms to form corner-sharing ZnO5 trigonal bipyramids. There are a spread of Zn–O bond distances ranging from 1.99–2.34 Å. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Zn2+ and one I5+ atom. The O–I bond length is 1.84 Å. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Zn2+ and one I5+ atom. The O–I bond length is 1.81 Å. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one Zn2+ and one I5+ atom. The O–I bond length is 1.85 Å. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Zn2+ and one H1+ atom. I5+ is bonded in a 3-coordinate geometry to three O2- atoms.
DOI: 10.17188/1717839
title: Materials Data on LaN3O13 by Materials Project

description: LaN3O13 crystallizes in the monoclinic P2_1/m space group. The structure is one-dimensional and consists of two LaN3O13 ribbons oriented in the (1, 0, 0) direction. La is bonded in a 10-coordinate geometry to ten O atoms. There are a spread of La–O bond distances ranging from 2.42–2.81 Å. There are two 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. There are eight inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to one La and one N atom. In the second O site, O is bonded in a distorted bent 150 degrees geometry to one La and one N atom. In the third O site, O is bonded in a distorted single-bond geometry to one La and one N atom. In the fourth O site, O is bonded in a single-bond geometry to one N atom. In the fifth O site, O is bonded in a distorted single-bond geometry to one La and one N atom. In the sixth O site, O is bonded in a single-bond geometry to one La atom. In the seventh O site, O is bonded in a bent 120 degrees geometry to two equivalent O atoms. Both O–O bond lengths are 1.30 Å. In the eighth O site, O is bonded in a water-like geometry to one La and one O atom.
DOI: 10.17188/1717840
title: Materials Data on K2LiBiCl6 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: 10.17188/1717841
title: Materials Data on Na(RuO2)4 by Materials Project

description: Na(RuO2)4 crystallizes in the tetragonal I4/m space group. The structure is three-dimensional. Na1+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. All Na–O bond lengths are 2.82 Å. Ru+3.75+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing RuO6 octahedra. The corner-sharing octahedral tilt angles are 53°. There are a spread of Ru–O bond distances ranging from 1.95–2.07 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Na1+ and three equivalent Ru+3.75+ atoms. In the second O2- site, O2- is bonded in a trigonal planar geometry to three equivalent Ru+3.75+ atoms.
DOI: 10.17188/1717919
title: Materials Data on Mn3Ga4Ni9 by Materials Project

description: Mn3Ni9Ga4 is Tungsten-derived structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Mn is bonded in a distorted body-centered cubic geometry to eight equivalent Ni and two equivalent Ga atoms. All Mn–Ni bond lengths are 2.50 Å. Both Mn–Ga bond lengths are 2.88 Å. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded in a 8-coordinate geometry to three equivalent Mn, one Ni, and four Ga atoms. The Ni–Ni bond length is 2.48 Å. There are three shorter (2.49 Å) and one longer (2.51 Å) Ni–Ga bond lengths. In the second Ni site, Ni is bonded in a distorted body-centered cubic geometry to eight equivalent Ni and six equivalent Ga atoms. All Ni–Ga bond lengths are 2.88 Å. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded in a distorted body-centered cubic geometry to six equivalent Mn and eight equivalent Ni atoms. In the second Ga site, Ga is bonded in a distorted body-centered cubic geometry to ten Ni atoms.
DOI: 10.17188/1717920
title: Materials Data on Nd(Al5Fe)2 by Materials Project

description: Al10Fe2Nd crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Nd is bonded in a 10-coordinate geometry to four equivalent Fe and sixteen Al atoms. All Nd–Fe bond lengths are 3.46 Å. There are a spread of Nd–Al bond distances ranging from 3.17–3.67 Å. Fe is bonded in a 10-coordinate geometry to two equivalent Nd and ten Al atoms. There are a spread of Fe–Al bond distances ranging from 2.55–2.75 Å. There are five inequivalent Al sites. In the first Al site, Al is bonded in a 2-coordinate geometry to one Nd, two equivalent Fe, and eight Al atoms. There are a spread of Al–Al bond distances ranging from 2.59–3.03 Å. In the second Al site, Al is bonded in a distorted linear geometry to two equivalent Nd, two equivalent Fe, and eight Al atoms. There are a spread of Al–Al bond distances ranging from 2.72–2.85 Å. In the third Al site, Al is bonded in a 12-coordinate geometry to two equivalent Nd, two equivalent Fe, and eight Al atoms. There are a spread of Al–Al bond distances ranging from 2.75–2.90 Å. In the fourth Al site, Al is bonded in a 2-coordinate geometry to two equivalent Nd, two equivalent Fe, and eight Al atoms. There are one shorter (2.63 Å) and one longer (2.85 Å) Al–Al bond lengths. In the fifth Al site, Al is bonded in a 12-coordinate geometry to one Nd, two equivalent Fe, and nine Al atoms. The Al–Al bond length is 2.70 Å.
DOI: 10.17188/1717923
title: Materials Data on Na2NiPCO7 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: 10.17188/1717924
title: Materials Data on Li4CoO4 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: 10.17188/1717925
title: Materials Data on MoH8N2O5F2 by Materials Project

description: MoO5F2(NH4)2 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of four ammonium molecules and two MoO5F2 clusters. In each MoO5F2 cluster, Mo6+ is bonded in a distorted pentagonal bipyramidal geometry to five O2- and two F1- atoms. There are a spread of Mo–O bond distances ranging from 1.72–2.01 Å. There are one shorter (2.01 Å) and one longer (2.26 Å) Mo–F bond lengths. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Mo6+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Mo6+ and one O2- atom. The O–O bond length is 1.47 Å. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one Mo6+ and one O2- atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one Mo6+ and one O2- atom. The O–O bond length is 1.48 Å. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to one Mo6+ and one O2- atom. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Mo6+ atom. In the second F1- site, F1- is bonded in a 1-coordinate geometry to one Mo6+ atom.
DOI: 10.17188/1717926
title: Materials Data on Sm2Sn5 by Materials Project

description: Sm2Sn5 crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. there are two inequivalent Sm sites. In the first Sm site, Sm is bonded to twelve Sn atoms to form a mixture of corner and face-sharing SmSn12 cuboctahedra. There are a spread of Sm–Sn bond distances ranging from 3.28–3.40 Å. In the second Sm site, Sm is bonded in a 10-coordinate geometry to ten Sn atoms. There are a spread of Sm–Sn bond distances ranging from 3.25–3.56 Å. There are six inequivalent Sn sites. In the first Sn site, Sn is bonded in a distorted rectangular see-saw-like geometry to four Sm and six Sn atoms. There are four shorter (3.28 Å) and two longer (3.31 Å) Sn–Sn bond lengths. In the second Sn site, Sn is bonded in a 8-coordinate geometry to six equivalent Sm and two equivalent Sn atoms. Both Sn–Sn bond lengths are 3.09 Å. In the third Sn site, Sn is bonded in a distorted square co-planar geometry to four equivalent Sm atoms. In the fourth Sn site, Sn is bonded in a distorted rectangular see-saw-like geometry to four equivalent Sm and four Sn atoms. Both Sn–Sn bond lengths are 3.32 Å. In the fifth Sn site, Sn is bonded in a 4-coordinate geometry to four Sm and six Sn atoms. In the sixth Sn site, Sn is bonded in a distorted square co-planar geometry to four equivalent Sm atoms.
DOI: 10.17188/1717927
title: Materials Data on NdGa7Fe5 by Materials Project

description: NdFe5Ga7 is Hexagonal Laves-derived structured and crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. Nd is bonded in a 4-coordinate geometry to ten Fe and ten Ga atoms. There are a spread of Nd–Fe bond distances ranging from 3.28–3.37 Å. There are a spread of Nd–Ga bond distances ranging from 2.88–3.23 Å. There are two inequivalent Fe sites. In the first Fe site, Fe is bonded to two equivalent Nd, three Fe, and seven Ga atoms to form distorted FeNd2Ga7Fe3 cuboctahedra that share corners with two equivalent GaNd2Ga6Fe4 cuboctahedra, corners with twelve FeNd2Ga7Fe3 cuboctahedra, an edgeedge with one GaNd2Ga6Fe4 cuboctahedra, edges with five FeNd2Ga7Fe3 cuboctahedra, faces with two equivalent GaNd2Ga6Fe4 cuboctahedra, and faces with eight FeNd2Ga7Fe3 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.51–2.57 Å. There are a spread of Fe–Ga bond distances ranging from 2.50–2.70 Å. In the second Fe site, Fe is bonded to two equivalent Nd, four equivalent Fe, and six Ga atoms to form FeNd2Ga6Fe4 cuboctahedra that share corners with six equivalent GaNd2Ga6Fe4 cuboctahedra, corners with eight equivalent FeNd2Ga7Fe3 cuboctahedra, an edgeedge with one GaNd2Ga6Fe4 cuboctahedra, edges with six FeNd2Ga7Fe3 cuboctahedra, a faceface with one GaNd2Ga6Fe4 cuboctahedra, and faces with eight equivalent FeNd2Ga7Fe3 cuboctahedra. There are a spread of Fe–Ga bond distances ranging from 2.59–2.78 Å. There are five inequivalent Ga sites. In the first Ga site, Ga is bonded in a 10-coordinate geometry to one Nd, four equivalent Fe, and five Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.72–2.90 Å. In the second Ga site, Ga is bonded in a 1-coordinate geometry to one Nd, six Fe, and three Ga atoms. Both Ga–Ga bond lengths are 2.92 Å. In the third Ga site, Ga is bonded in a 10-coordinate geometry to one Nd, five Fe, and four Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.71–2.83 Å. In the fourth Ga site, Ga is bonded in a 12-coordinate geometry to two equivalent Nd, five Fe, and five Ga atoms. The Ga–Ga bond length is 2.76 Å. In the fifth Ga site, Ga is bonded to two equivalent Nd, four equivalent Fe, and six Ga atoms to form distorted GaNd2Ga6Fe4 cuboctahedra that share corners with fourteen FeNd2Ga7Fe3 cuboctahedra, edges with two equivalent GaNd2Ga6Fe4 cuboctahedra, edges with five FeNd2Ga7Fe3 cuboctahedra, and faces with nine FeNd2Ga7Fe3 cuboctahedra.
DOI: 10.17188/1717929
title: Materials Data on Zn2AgIr by Materials Project

description: IrAgZn2 crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two IrAgZn2 ribbons oriented in the (1, 0, 0) direction. Ir is bonded in a linear geometry to two equivalent Zn atoms. Both Ir–Zn bond lengths are 2.44 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 Ir and one Ag atom.
DOI: 10.17188/1717930
title: Materials Data on Yb2AgSb by Materials Project

description: Yb2AgSb is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Yb is bonded in a body-centered cubic geometry to four equivalent Ag and four equivalent Sb atoms. All Yb–Ag bond lengths are 3.25 Å. All Yb–Sb bond lengths are 3.25 Å. Ag is bonded in a body-centered cubic geometry to eight equivalent Yb atoms. Sb is bonded in a body-centered cubic geometry to eight equivalent Yb atoms.
DOI: 10.17188/1717931
title: Materials Data on Li3CrCo3O8 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: 10.17188/1717932
title: Materials Data on Cu2S by Materials Project

description: Cu2S crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded in a linear geometry to two equivalent S2- atoms. Both Cu–S bond lengths are 2.21 Å. In the second Cu1+ site, Cu1+ is bonded in a linear geometry to two equivalent S2- atoms. Both Cu–S bond lengths are 2.15 Å. In the third Cu1+ site, Cu1+ is bonded in a linear geometry to two equivalent S2- atoms. Both Cu–S bond lengths are 2.15 Å. S2- is bonded to four Cu1+ atoms to form distorted corner-sharing SCu4 trigonal pyramids.
DOI: 10.17188/1717933
title: Materials Data on In3Te3Br by Materials Project

description: In3Te3Br crystallizes in the orthorhombic Pnma space group. The structure is one-dimensional and consists of two In3Te3Br ribbons oriented in the (1, 0, 0) direction. there are three inequivalent In+2.33+ sites. In the first In+2.33+ site, In+2.33+ is bonded in a trigonal non-coplanar geometry to three Te2- atoms. There are one shorter (2.85 Å) and two longer (2.91 Å) In–Te bond lengths. In the second In+2.33+ site, In+2.33+ is bonded in a trigonal non-coplanar geometry to three Te2- atoms. There are one shorter (2.88 Å) and two longer (2.89 Å) In–Te bond lengths. In the third In+2.33+ site, In+2.33+ is bonded to three Te2- and one Br1- atom to form corner-sharing InTe3Br tetrahedra. There are one shorter (2.84 Å) and two longer (2.87 Å) In–Te bond lengths. The In–Br bond length is 2.54 Å. There are three inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 5-coordinate geometry to three In+2.33+ atoms. In the second Te2- site, Te2- is bonded in a 3-coordinate geometry to three In+2.33+ atoms. In the third Te2- site, Te2- is bonded in a 3-coordinate geometry to three In+2.33+ atoms. Br1- is bonded in a single-bond geometry to one In+2.33+ atom.
DOI: 10.17188/1717934
title: Materials Data on V6F13 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