cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1741987
title: Materials Data on Sr4Zn(IrO4)3 by Materials Project

description: Sr4Zn(IrO4)3 is Orthorhombic Perovskite-derived structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.48–2.84 Å. In the second Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.48–2.81 Å. There are three inequivalent Ir+4.67+ sites. In the first Ir+4.67+ site, Ir+4.67+ is bonded to six O2- atoms to form corner-sharing IrO6 octahedra. The corner-sharing octahedra tilt angles range from 24–28°. There are a spread of Ir–O bond distances ranging from 2.04–2.07 Å. In the second Ir+4.67+ site, Ir+4.67+ is bonded to six O2- atoms to form IrO6 octahedra that share corners with two equivalent ZnO6 octahedra and corners with four equivalent IrO6 octahedra. The corner-sharing octahedra tilt angles range from 19–28°. There are a spread of Ir–O bond distances ranging from 1.95–2.06 Å. In the third Ir+4.67+ site, Ir+4.67+ is bonded to six O2- atoms to form IrO6 octahedra that share corners with two equivalent IrO6 octahedra and corners with four equivalent ZnO6 octahedra. The corner-sharing octahedra tilt angles range from 20–24°. There are four shorter (1.97 Å) and two longer (2.03 Å) Ir–O bond lengths. Zn2+ is bonded to six O2- atoms to form ZnO6 octahedra that share corners with six IrO6 octahedra. The corner-sharing octahedra tilt angles range from 19–21°. There are four shorter (2.09 Å) and two longer (2.10 Å) Zn–O bond lengths. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to three Sr2+, one Ir+4.67+, and one Zn2+ atom. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three Sr2+ and two Ir+4.67+ atoms. In the third O2- site, O2- is bonded in a 5-coordinate geometry to three Sr2+ and two Ir+4.67+ atoms. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to three Sr2+, one Ir+4.67+, and one Zn2+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two Sr2+ and two Ir+4.67+ atoms. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two Sr2+, one Ir+4.67+, and one Zn2+ atom.
DOI: 10.17188/1741988
title: Materials Data on Li2Eu5Sn7 by Materials Project

description: Li2Eu5Sn7 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. there are two inequivalent Li sites. In the first Li site, Li is bonded in a 5-coordinate geometry to one Eu and five Sn atoms. The Li–Eu bond length is 3.50 Å. There are a spread of Li–Sn bond distances ranging from 2.90–3.19 Å. In the second Li site, Li is bonded in a 4-coordinate geometry to two Eu and five Sn atoms. There are one shorter (3.42 Å) and one longer (3.63 Å) Li–Eu bond lengths. There are a spread of Li–Sn bond distances ranging from 2.84–3.32 Å. There are five inequivalent Eu sites. In the first Eu site, Eu is bonded in a 10-coordinate geometry to one Li and nine Sn atoms. There are a spread of Eu–Sn bond distances ranging from 3.38–3.62 Å. In the second Eu site, Eu is bonded in a 7-coordinate geometry to one Li and eight Sn atoms. There are a spread of Eu–Sn bond distances ranging from 3.26–3.64 Å. In the third Eu site, Eu is bonded in a 7-coordinate geometry to one Li and eight Sn atoms. There are a spread of Eu–Sn bond distances ranging from 3.31–3.68 Å. In the fourth Eu site, Eu is bonded in a 7-coordinate geometry to seven Sn atoms. There are a spread of Eu–Sn bond distances ranging from 3.26–3.43 Å. In the fifth Eu site, Eu is bonded in a 7-coordinate geometry to eight Sn atoms. There are a spread of Eu–Sn bond distances ranging from 3.26–3.88 Å. There are seven inequivalent Sn sites. In the first Sn site, Sn is bonded in a 10-coordinate geometry to one Li, six Eu, and three Sn atoms. There are a spread of Sn–Sn bond distances ranging from 3.01–3.31 Å. In the second Sn site, Sn is bonded in a 1-coordinate geometry to one Li, six Eu, and two Sn atoms. There are one shorter (2.98 Å) and one longer (3.08 Å) Sn–Sn bond lengths. In the third Sn site, Sn is bonded in a 2-coordinate geometry to three Li, five Eu, and two Sn atoms. There are one shorter (2.96 Å) and one longer (2.98 Å) Sn–Sn bond lengths. In the fourth Sn site, Sn is bonded in a 9-coordinate geometry to three Li, five Eu, and one Sn atom. In the fifth Sn site, Sn is bonded in a 9-coordinate geometry to six Eu and three Sn atoms. The Sn–Sn bond length is 3.01 Å. In the sixth Sn site, Sn is bonded in a 10-coordinate geometry to one Li, six Eu, and three Sn atoms. In the seventh Sn site, Sn is bonded in a 1-coordinate geometry to one Li, six Eu, and two Sn atoms.
DOI: 10.17188/1741989
title: Materials Data on NiPbO3 by Materials Project

description: PbNiO3 is Ilmenite-like structured and crystallizes in the trigonal R3c space group. The structure is three-dimensional. Ni4+ is bonded to six equivalent O2- atoms to form NiO6 octahedra that share corners with six equivalent NiO6 octahedra, corners with three equivalent PbO6 pentagonal pyramids, edges with three equivalent PbO6 pentagonal pyramids, and a faceface with one PbO6 pentagonal pyramid. The corner-sharing octahedral tilt angles are 41°. There are three shorter (2.07 Å) and three longer (2.15 Å) Ni–O bond lengths. Pb2+ is bonded to six equivalent O2- atoms to form distorted PbO6 pentagonal pyramids that share corners with three equivalent NiO6 octahedra, corners with six equivalent PbO6 pentagonal pyramids, edges with three equivalent NiO6 octahedra, and a faceface with one NiO6 octahedra. The corner-sharing octahedral tilt angles are 64°. There are three shorter (2.17 Å) and three longer (2.31 Å) Pb–O bond lengths. O2- is bonded in a distorted see-saw-like geometry to two equivalent Ni4+ and two equivalent Pb2+ atoms.
DOI: 10.17188/1741991
title: Materials Data on Be3Zn2(NF6)2 by Materials Project

description: Be3Zn2F12N2 crystallizes in the cubic P2_13 space group. The structure is three-dimensional and consists of eight ammonia molecules and one Be3Zn2F12 framework. In the Be3Zn2F12 framework, Be2+ is bonded to four F1- atoms to form BeF4 tetrahedra that share corners with four ZnF6 octahedra. The corner-sharing octahedra tilt angles range from 15–50°. There are a spread of Be–F bond distances ranging from 1.54–1.57 Å. There are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to six F1- atoms to form ZnF6 octahedra that share corners with six equivalent BeF4 tetrahedra. There are three shorter (2.00 Å) and three longer (2.02 Å) Zn–F bond lengths. In the second Zn2+ site, Zn2+ is bonded to six F1- atoms to form ZnF6 octahedra that share corners with six equivalent BeF4 tetrahedra. There are three shorter (2.00 Å) and three longer (2.01 Å) Zn–F bond lengths. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted linear geometry to one Be2+ and one Zn2+ atom. In the second F1- site, F1- is bonded in a bent 150 degrees geometry to one Be2+ and one Zn2+ atom. In the third F1- site, F1- is bonded in a distorted bent 120 degrees geometry to one Be2+ and one Zn2+ atom. In the fourth F1- site, F1- is bonded in a bent 150 degrees geometry to one Be2+ and one Zn2+ atom.
DOI: 10.17188/1741993
title: Materials Data on CuPb2Cl3O2 by Materials Project

description: CuCl3(PbO)2 crystallizes in the tetragonal I4_1/acd space group. The structure is one-dimensional and consists of eight PbO clusters and four CuCl3 ribbons oriented in the (0, 0, 1) direction. In each PbO cluster, Pb3+ is bonded in a 3-coordinate geometry to three equivalent O2- atoms. There are one shorter (2.28 Å) and two longer (2.29 Å) Pb–O bond lengths. O2- is bonded in a distorted trigonal non-coplanar geometry to three equivalent Pb3+ atoms. In each CuCl3 ribbon, Cu1+ is bonded to four Cl1- atoms to form corner-sharing CuCl4 tetrahedra. There are two shorter (2.28 Å) and two longer (2.43 Å) Cu–Cl bond lengths. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Cu1+ atom. In the second Cl1- site, Cl1- is bonded in a distorted bent 120 degrees geometry to two equivalent Cu1+ atoms.
DOI: 10.17188/1741994
title: Materials Data on LiMg3 by Materials Project

description: Mg3Li is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Li is bonded in a body-centered cubic geometry to eight equivalent Mg atoms. All Li–Mg bond lengths are 3.05 Å. There are two inequivalent Mg sites. In the first Mg site, Mg is bonded in a body-centered cubic geometry to eight equivalent Mg atoms. All Mg–Mg bond lengths are 3.05 Å. In the second Mg site, Mg is bonded in a distorted body-centered cubic geometry to four equivalent Li and four equivalent Mg atoms.
DOI: 10.17188/1741996
title: Materials Data on AlFe3B by Materials Project

description: Fe3AlB is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Fe is bonded in a distorted linear geometry to four equivalent Al and two equivalent B atoms. All Fe–Al bond lengths are 2.70 Å. Both Fe–B bond lengths are 1.91 Å. Al is bonded to twelve equivalent Fe atoms to form AlFe12 cuboctahedra that share corners with twelve equivalent AlFe12 cuboctahedra, faces with six equivalent AlFe12 cuboctahedra, and faces with eight equivalent BFe6 octahedra. B is bonded to six equivalent Fe atoms to form BFe6 octahedra that share corners with six equivalent BFe6 octahedra and faces with eight equivalent AlFe12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1741997
title: Materials Data on Dy2Fe17H3 by Materials Project

description: Dy2Fe17H3 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are three inequivalent Dy sites. In the first Dy site, Dy is bonded in a distorted trigonal planar geometry to eight Fe and three equivalent H atoms. There are two shorter (2.92 Å) and six longer (3.22 Å) Dy–Fe bond lengths. All Dy–H bond lengths are 2.50 Å. In the second Dy site, Dy is bonded in a distorted trigonal planar geometry to eight Fe and three equivalent H atoms. There are two shorter (2.92 Å) and six longer (3.22 Å) Dy–Fe bond lengths. All Dy–H bond lengths are 2.50 Å. In the third Dy site, Dy is bonded in a trigonal planar geometry to three equivalent H atoms. All Dy–H bond lengths are 2.44 Å. There are four inequivalent Fe sites. In the first Fe site, Fe is bonded to two Dy and ten Fe atoms to form FeDy2Fe10 cuboctahedra that share corners with four equivalent FeDy2Fe10 cuboctahedra, corners with two equivalent HDy2Fe4 octahedra, faces with six equivalent FeDy2Fe10 cuboctahedra, and faces with four equivalent HDy2Fe4 octahedra. The corner-sharing octahedral tilt angles are 40°. There are a spread of Fe–Fe bond distances ranging from 2.44–2.62 Å. In the second Fe site, Fe is bonded in a single-bond geometry to four Fe and one H atom. Both Fe–Fe bond lengths are 2.74 Å. The Fe–H bond length is 1.82 Å. In the third Fe site, Fe is bonded in a 2-coordinate geometry to one Dy and thirteen Fe atoms. There are one shorter (2.38 Å) and three longer (2.66 Å) Fe–Fe bond lengths. In the fourth Fe site, Fe is bonded in a single-bond geometry to three Fe and one H atom. The Fe–H bond length is 1.93 Å. H is bonded to two Dy and four Fe atoms to form HDy2Fe4 octahedra that share corners with two equivalent FeDy2Fe10 cuboctahedra, corners with four equivalent HDy2Fe4 octahedra, and faces with four equivalent FeDy2Fe10 cuboctahedra. The corner-sharing octahedral tilt angles are 60°.
DOI: 10.17188/1741998
title: Materials Data on YRhO3 by Materials Project

description: YRhO3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Y3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Y–O bond distances ranging from 2.24–2.72 Å. Rh3+ is bonded to six O2- atoms to form corner-sharing RhO6 octahedra. The corner-sharing octahedra tilt angles range from 40–44°. There are two shorter (2.07 Å) and four longer (2.09 Å) Rh–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Y3+ and two equivalent Rh3+ atoms. In the second O2- site, O2- is bonded to two equivalent Y3+ and two equivalent Rh3+ atoms to form distorted corner-sharing OY2Rh2 trigonal pyramids.
DOI: 10.17188/1741999
title: Materials Data on Al3Co3Si4 by Materials Project

description: Co3Si4(Al)3 crystallizes in the cubic Im-3m space group. The structure is three-dimensional and consists of twelve aluminum molecules and one Co3Si4 framework. In the Co3Si4 framework, Co+2.33+ is bonded in a 4-coordinate geometry to four equivalent Si4- atoms. All Co–Si bond lengths are 2.33 Å. Si4- is bonded in a 4-coordinate geometry to three equivalent Co+2.33+ and four equivalent Si4- atoms. There are one shorter (2.47 Å) and three longer (2.63 Å) Si–Si bond lengths.
DOI: 10.17188/1742000
title: Materials Data on Mg(Hg11N3)2 by Materials Project

description: Mg(Hg11N3)2 crystallizes in the tetragonal I4/m space group. The structure is three-dimensional. Mg is bonded in a square co-planar geometry to four equivalent N atoms. All Mg–N bond lengths are 2.13 Å. There are five inequivalent Hg sites. In the first Hg site, Hg is bonded in a single-bond geometry to one Hg and one N atom. The Hg–Hg bond length is 2.71 Å. The Hg–N bond length is 2.20 Å. In the second Hg site, Hg is bonded in a single-bond geometry to one Hg and one N atom. The Hg–Hg bond length is 2.98 Å. The Hg–N bond length is 2.14 Å. In the third Hg site, Hg is bonded in a single-bond geometry to two Hg and one N atom. There are one shorter (3.10 Å) and one longer (3.27 Å) Hg–Hg bond lengths. The Hg–N bond length is 2.46 Å. In the fourth Hg site, Hg is bonded in a 9-coordinate geometry to nine Hg atoms. In the fifth Hg site, Hg is bonded in a 4-coordinate geometry to four equivalent Hg atoms. There are two inequivalent N sites. In the first N site, N is bonded in a distorted trigonal bipyramidal geometry to five Hg atoms. In the second N site, N is bonded in a trigonal planar geometry to one Mg and two equivalent Hg atoms.
DOI: 10.17188/1742001
title: Materials Data on ZnPb(IO4)6 by Materials Project

description: ZnPb(O11I3)2O2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional and consists of two water molecules and one ZnPb(O11I3)2 framework. In the ZnPb(O11I3)2 framework, Zn is bonded in a distorted octahedral geometry to six O atoms. There are a spread of Zn–O bond distances ranging from 2.00–2.20 Å. Pb is bonded in an octahedral geometry to six O atoms. There are a spread of Pb–O bond distances ranging from 2.14–2.27 Å. There are eleven inequivalent O sites. In the first O site, O is bonded in a distorted bent 120 degrees geometry to one Zn and one I atom. The O–I bond length is 1.86 Å. In the second O site, O is bonded in a bent 120 degrees geometry to two I atoms. There are one shorter (1.84 Å) and one longer (2.34 Å) O–I bond lengths. In the third O site, O is bonded in a bent 120 degrees geometry to one Pb and one I atom. The O–I bond length is 1.87 Å. In the fourth O site, O is bonded in a bent 120 degrees geometry to one Pb and one I atom. The O–I bond length is 1.95 Å. In the fifth O site, O is bonded in a single-bond geometry to one I atom. The O–I bond length is 1.81 Å. In the sixth O site, O is bonded in a single-bond geometry to one I atom. The O–I bond length is 1.86 Å. In the seventh O site, O is bonded in a 2-coordinate geometry to one Pb and one I atom. The O–I bond length is 1.91 Å. In the eighth O site, O is bonded in a distorted single-bond geometry to one I atom. The O–I bond length is 1.85 Å. In the ninth O site, O is bonded in a distorted bent 150 degrees geometry to two I atoms. There are one shorter (1.81 Å) and one longer (2.53 Å) O–I bond lengths. In the tenth O site, O is bonded in a single-bond geometry to one Zn atom. In the eleventh O site, O is bonded in a single-bond geometry to one Zn atom. There are three inequivalent I sites. In the first I site, I is bonded in a 3-coordinate geometry to four O atoms. In the second I site, I is bonded in a distorted see-saw-like geometry to four O atoms. In the third I site, I is bonded in a 5-coordinate geometry to three O atoms.
DOI: 10.17188/1742002
title: Materials Data on BPH4NO4F by Materials Project

description: NH4BPO4F crystallizes in the cubic P2_13 space group. The structure is three-dimensional and consists of four ammonium molecules and one BPO4F framework. In the BPO4F framework, B3+ is bonded to three equivalent O2- and one F1- atom to form BO3F tetrahedra that share corners with three equivalent PO4 tetrahedra. All B–O bond lengths are 1.47 Å. The B–F bond length is 1.41 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent BO3F tetrahedra. There is one shorter (1.51 Å) and three longer (1.57 Å) P–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one B3+ and one P5+ atom. F1- is bonded in a single-bond geometry to one B3+ atom.
DOI: 10.17188/1742003
title: Materials Data on K3V3(BiO6)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: 10.17188/1742004
title: Materials Data on Pr7(BrO6)3 by Materials Project

description: Pr7O18(Br)3 crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional and consists of six hydrobromic acid molecules and one Pr7O18 framework. In the Pr7O18 framework, there are three inequivalent Pr3+ sites. In the first Pr3+ site, Pr3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Pr–O bond distances ranging from 2.39–2.51 Å. In the second Pr3+ site, Pr3+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Pr–O bond distances ranging from 2.47–2.79 Å. In the third Pr3+ site, Pr3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are three shorter (2.49 Å) and six longer (2.55 Å) Pr–O bond lengths. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to three equivalent Pr3+ and one O2- atom. The O–O bond length is 1.46 Å. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three Pr3+ and one O2- atom. The O–O bond length is 1.50 Å. In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three equivalent Pr3+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Pr3+ atoms. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to three Pr3+ and one O2- atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to four Pr3+ and one O2- atom.
DOI: 10.17188/1742005
title: Materials Data on Li2Co(Si2O5)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: 10.17188/1742006
title: Materials Data on Sm6Al39Cr8 by Materials Project

description: Sm6Cr8Al39 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. Sm is bonded in a 6-coordinate geometry to one Sm, three Cr, and thirteen Al atoms. The Sm–Sm bond length is 3.45 Å. There are two shorter (3.24 Å) and one longer (3.52 Å) Sm–Cr bond lengths. There are a spread of Sm–Al bond distances ranging from 3.04–3.44 Å. There are three inequivalent Cr sites. In the first Cr site, Cr is bonded to twelve Al atoms to form CrAl12 cuboctahedra that share faces with six equivalent AlSm2Al9Cr cuboctahedra. There are six shorter (2.63 Å) and six longer (2.78 Å) Cr–Al bond lengths. In the second Cr site, Cr is bonded in a 10-coordinate geometry to two equivalent Sm and ten Al atoms. There are a spread of Cr–Al bond distances ranging from 2.46–2.76 Å. In the third Cr site, Cr is bonded to three equivalent Sm and nine Al atoms to form CrSm3Al9 cuboctahedra that share corners with three equivalent CrSm3Al9 cuboctahedra, edges with three equivalent AlSm2Al9Cr cuboctahedra, faces with two equivalent CrSm3Al9 cuboctahedra, and faces with three equivalent AlSm2Al9Cr cuboctahedra. There are a spread of Cr–Al bond distances ranging from 2.64–2.80 Å. There are six inequivalent Al sites. In the first Al site, Al is bonded in a 12-coordinate geometry to two equivalent Sm, two Cr, and eight Al atoms. There are a spread of Al–Al bond distances ranging from 2.70–3.12 Å. In the second Al site, Al is bonded in a 12-coordinate geometry to four equivalent Sm, two equivalent Cr, and six Al atoms. There are two shorter (2.75 Å) and two longer (2.78 Å) Al–Al bond lengths. In the third Al site, Al is bonded in a 12-coordinate geometry to two equivalent Sm, three Cr, and seven Al atoms. There are one shorter (2.90 Å) and two longer (3.01 Å) Al–Al bond lengths. In the fourth Al site, Al is bonded in a 2-coordinate geometry to two equivalent Cr and ten Al atoms. There are two shorter (2.85 Å) and four longer (2.88 Å) Al–Al bond lengths. In the fifth Al site, Al is bonded to two equivalent Sm, one Cr, and nine Al atoms to form distorted AlSm2Al9Cr cuboctahedra that share a cornercorner with one AlSm2Al9Cr cuboctahedra, an edgeedge with one AlSm2Al9Cr cuboctahedra, edges with two equivalent CrSm3Al9 cuboctahedra, faces with three CrAl12 cuboctahedra, and faces with four equivalent AlSm2Al9Cr cuboctahedra. There are a spread of Al–Al bond distances ranging from 2.73–2.92 Å. In the sixth Al site, Al is bonded in a 12-coordinate geometry to one Sm, two Cr, and nine Al atoms. Both Al–Al bond lengths are 2.93 Å.
DOI: 10.17188/1742007
title: Materials Data on CaTi3O7 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: 10.17188/1742008
title: Materials Data on V3(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