cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1694953
title: Materials Data on TiCr(BIr)2 by Materials Project

description: TiCrIr2B2 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are two inequivalent Ti sites. In the first Ti site, Ti is bonded in a 2-coordinate geometry to eight Ir and four B atoms. There are four shorter (2.71 Å) and four longer (2.83 Å) Ti–Ir bond lengths. There are two shorter (2.39 Å) and two longer (2.59 Å) Ti–B bond lengths. In the second Ti site, Ti is bonded in a 2-coordinate geometry to eight Ir and four B atoms. There are four shorter (2.71 Å) and four longer (2.83 Å) Ti–Ir bond lengths. There are two shorter (2.39 Å) and two longer (2.60 Å) Ti–B bond lengths. There are two inequivalent Cr sites. In the first Cr site, Cr is bonded in a 10-coordinate geometry to four Ir and six B atoms. There are two shorter (2.71 Å) and two longer (2.72 Å) Cr–Ir bond lengths. There are a spread of Cr–B bond distances ranging from 2.16–2.28 Å. In the second Cr site, Cr is bonded in a 10-coordinate geometry to four equivalent Ir and six B atoms. All Cr–Ir bond lengths are 2.71 Å. There are two shorter (2.16 Å) and four longer (2.27 Å) Cr–B bond lengths. There are three inequivalent Ir sites. In the first Ir site, Ir is bonded in a 9-coordinate geometry to four Ti, two equivalent Cr, and three B atoms. There are two shorter (2.24 Å) and one longer (2.30 Å) Ir–B bond lengths. In the second Ir site, Ir is bonded in a 9-coordinate geometry to four equivalent Ti, two equivalent Cr, and three B atoms. There are two shorter (2.24 Å) and one longer (2.30 Å) Ir–B bond lengths. In the third Ir site, Ir is bonded in a 9-coordinate geometry to four Ti, two equivalent Cr, and three B atoms. There are two shorter (2.24 Å) and one longer (2.30 Å) Ir–B bond lengths. There are four inequivalent B sites. In the first B site, B is bonded in a 9-coordinate geometry to six Cr and three B atoms. All B–B bond lengths are 1.74 Å. In the second B site, B is bonded in a 9-coordinate geometry to two equivalent Ti, four equivalent Cr, two equivalent Ir, and one B atom. In the third B site, B is bonded in a 9-coordinate geometry to two equivalent Ti, four Cr, two Ir, and one B atom. In the fourth B site, B is bonded in a 9-coordinate geometry to three Ti and six Ir atoms.
DOI: 10.17188/1694954
title: Materials Data on CoO 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: 10.17188/1694955
title: Materials Data on Sm(CuSn)2 by Materials Project

description: Sm(CuSn)2 crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Sm is bonded in a 12-coordinate geometry to eight Cu and eight Sn atoms. There are four shorter (3.36 Å) and four longer (3.43 Å) Sm–Cu bond lengths. There are four shorter (3.36 Å) and four longer (3.55 Å) Sm–Sn bond lengths. There are two inequivalent Cu sites. In the first Cu site, Cu is bonded in a 12-coordinate geometry to four equivalent Sm and four equivalent Sn atoms. All Cu–Sn bond lengths are 2.60 Å. In the second Cu site, Cu is bonded in a 9-coordinate geometry to four equivalent Sm and five Sn atoms. There are one shorter (2.51 Å) and four longer (2.64 Å) Cu–Sn bond lengths. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded in a 4-coordinate geometry to four equivalent Sm and four equivalent Cu atoms. In the second Sn site, Sn is bonded in a 9-coordinate geometry to four equivalent Sm and five Cu atoms.
DOI: 10.17188/1694956
title: Materials Data on Na4Ni7O16 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: 10.17188/1694957
title: Materials Data on Ba5Yb8Ni4O21 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: 10.17188/1694958
title: Materials Data on RbCaBr3 by Materials Project

description: RbCaBr3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Rb1+ is bonded to twelve equivalent Br1- atoms to form RbBr12 cuboctahedra that share corners with twelve equivalent RbBr12 cuboctahedra, faces with six equivalent RbBr12 cuboctahedra, and faces with eight equivalent CaBr6 octahedra. All Rb–Br bond lengths are 4.06 Å. Ca2+ is bonded to six equivalent Br1- atoms to form CaBr6 octahedra that share corners with six equivalent CaBr6 octahedra and faces with eight equivalent RbBr12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Ca–Br bond lengths are 2.87 Å. Br1- is bonded in a distorted linear geometry to four equivalent Rb1+ and two equivalent Ca2+ atoms.
DOI: 10.17188/1694959
title: Materials Data on NaLi5Mn2P2(CO7)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: 10.17188/1694960
title: Materials Data on KUVIO10 by Materials Project

description: KUVO10I crystallizes in the orthorhombic Pba2 space group. The structure is three-dimensional. K is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of K–O bond distances ranging from 2.79–3.29 Å. U is bonded to six O atoms to form distorted UO6 octahedra that share corners with four equivalent IO6 octahedra. The corner-sharing octahedra tilt angles range from 42–54°. There are a spread of U–O bond distances ranging from 1.81–2.39 Å. V is bonded in a 6-coordinate geometry to six O atoms. There are a spread of V–O bond distances ranging from 1.63–2.47 Å. There are eleven inequivalent O sites. In the first O site, O is bonded in a 3-coordinate geometry to one U, one V, and one I atom. The O–I bond length is 1.89 Å. In the second O site, O is bonded in a water-like geometry to one V and one I atom. The O–I bond length is 1.91 Å. In the third O site, O is bonded in a distorted single-bond geometry to two equivalent K and one V atom. In the fourth O site, O is bonded in a distorted single-bond geometry to two equivalent K and one U atom. In the fifth O site, O is bonded in a distorted trigonal planar geometry to one U, one V, and one I atom. The O–I bond length is 1.93 Å. In the sixth O site, O is bonded in a distorted single-bond geometry to one K and one U atom. In the seventh O site, O is bonded in a distorted bent 120 degrees geometry to one K, one V, and one I atom. The O–I bond length is 1.96 Å. In the eighth O site, O is bonded in a bent 150 degrees geometry to two equivalent K atoms. In the ninth O site, O is bonded in a bent 150 degrees geometry to two equivalent V atoms. In the tenth O site, O is bonded in a distorted bent 150 degrees geometry to one K, one U, and one I atom. The O–I bond length is 1.87 Å. In the eleventh O site, O is bonded in a 3-coordinate geometry to one K, one U, and one I atom. The O–I bond length is 1.87 Å. I is bonded to six O atoms to form IO6 octahedra that share corners with four equivalent UO6 octahedra. The corner-sharing octahedra tilt angles range from 42–54°.
DOI: 10.17188/1694962
title: Materials Data on Na3IrS2N2(Cl2O5)2 by Materials Project

description: Na3IrN2S2(O5Cl2)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 6-coordinate geometry to three O2- and three Cl1- atoms. There are a spread of Na–O bond distances ranging from 2.32–2.83 Å. There are a spread of Na–Cl bond distances ranging from 2.81–2.96 Å. In the second Na1+ site, Na1+ is bonded in a distorted octahedral geometry to two equivalent O2- and four Cl1- atoms. Both Na–O bond lengths are 2.32 Å. There are two shorter (2.80 Å) and two longer (2.82 Å) Na–Cl bond lengths. Ir3+ is bonded in a square co-planar geometry to four Cl1- atoms. There are two shorter (2.32 Å) and two longer (2.37 Å) Ir–Cl bond lengths. N3+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.21 Å) and one longer (1.22 Å) N–O bond length. S6+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. All S–O bond lengths are 1.47 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Na1+ and one S6+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Na1+ and one N3+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one N3+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Na1+ and one S6+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Na1+ and one S6+ atom. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 3-coordinate geometry to two Na1+ and one Ir3+ atom. In the second Cl1- site, Cl1- is bonded to three Na1+ and one Ir3+ atom to form distorted corner-sharing ClNa3Ir tetrahedra.
DOI: 10.17188/1694963
title: Materials Data on Ba2NdCoCu2O7 by Materials Project

description: Ba2NdCoCu2O7 crystallizes in the orthorhombic Pmmm space group. The structure is three-dimensional. Ba2+ is bonded in a distorted q6 geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.81–2.99 Å. Nd3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.49 Å) and four longer (2.50 Å) Nd–O bond lengths. Co3+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.80 Å) and two longer (1.97 Å) Co–O bond length. Cu2+ is bonded to five O2- atoms to form corner-sharing CuO5 square pyramids. There are a spread of Cu–O bond distances ranging from 1.97–2.46 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Ba2+, two equivalent Nd3+, and two equivalent Cu2+ atoms. In the second O2- site, O2- is bonded in a 6-coordinate geometry to four equivalent Ba2+, one Co3+, and one Cu2+ atom. In the third O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Ba2+, two equivalent Nd3+, and two equivalent Cu2+ atoms. In the fourth O2- site, O2- is bonded in a distorted linear geometry to four equivalent Ba2+ and two equivalent Co3+ atoms.
DOI: 10.17188/1694965
title: Materials Data on Tm(AlCu)6 by Materials Project

description: Tm(CuAl)6 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. Tm is bonded in a 12-coordinate geometry to twelve Cu and eight Al atoms. There are four shorter (3.19 Å) and eight longer (3.29 Å) Tm–Cu bond lengths. There are a spread of Tm–Al bond distances ranging from 2.95–3.08 Å. There are two inequivalent Cu sites. In the first Cu site, Cu is bonded in a 12-coordinate geometry to two equivalent Tm, four Cu, and six Al atoms. There are two shorter (2.51 Å) and two longer (2.53 Å) Cu–Cu bond lengths. There are a spread of Cu–Al bond distances ranging from 2.51–2.63 Å. In the second Cu site, Cu is bonded in a 12-coordinate geometry to two equivalent Tm, four equivalent Cu, and six Al atoms. There are a spread of Cu–Al bond distances ranging from 2.61–2.73 Å. There are three inequivalent Al sites. In the first Al site, Al is bonded in a 10-coordinate geometry to one Tm, six Cu, and three Al atoms. There are one shorter (2.62 Å) and two longer (2.83 Å) Al–Al bond lengths. In the second Al site, Al is bonded in a 8-coordinate geometry to one Tm, six Cu, and three Al atoms. There are one shorter (2.64 Å) and two longer (2.89 Å) Al–Al bond lengths. In the third Al site, Al is bonded in a 12-coordinate geometry to two equivalent Tm, six Cu, and four Al atoms.
DOI: 10.17188/1694966
title: Materials Data on Li2Cd by Materials Project

description: Li2Cd is Calaverite-like structured and crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Li is bonded in a 3-coordinate geometry to three equivalent Cd atoms. All Li–Cd bond lengths are 2.78 Å. Cd is bonded to six equivalent Li atoms to form edge-sharing CdLi6 octahedra.
DOI: 10.17188/1694969
title: Materials Data on Ni(ClO2)2 by Materials Project

description: NiO4NiCl4NiO4ClO2ClO2 crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of one 67952-07-2 molecule, one oxygen molecule, one NiCl4 cluster, one NiO4 cluster, and one NiO4Cl cluster. In the NiCl4 cluster, Ni is bonded in a tetrahedral geometry to four Cl atoms. There are three shorter (2.16 Å) and one longer (2.19 Å) Ni–Cl bond lengths. There are four inequivalent Cl sites. In the first Cl site, Cl is bonded in a single-bond geometry to one Ni atom. In the second Cl site, Cl is bonded in a single-bond geometry to one Ni atom. In the third Cl site, Cl is bonded in a single-bond geometry to one Ni atom. In the fourth Cl site, Cl is bonded in a single-bond geometry to one Ni atom. In the NiO4 cluster, Ni is bonded in a trigonal planar geometry to three O atoms. There is two shorter (1.60 Å) and one longer (1.95 Å) Ni–O bond length. There are four inequivalent O sites. In the first O site, O is bonded in a distorted bent 120 degrees geometry to one Ni 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 O atom. In the third O site, O is bonded in a single-bond geometry to one Ni atom. In the fourth O site, O is bonded in a single-bond geometry to one Ni atom. In the NiO4Cl cluster, Ni is bonded in a T-shaped geometry to three O atoms. There are a spread of Ni–O bond distances ranging from 1.76–2.04 Å. There are four inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one O atom. The O–O bond length is 1.24 Å. In the second O site, O is bonded in a bent 120 degrees geometry to one Ni and one O atom. In the third O site, O is bonded in a single-bond geometry to one Ni atom. In the fourth O site, O is bonded in a bent 120 degrees geometry to one Ni and one Cl atom. The O–Cl bond length is 1.62 Å. Cl is bonded in a single-bond geometry to one O atom.
DOI: 10.17188/1694970
title: Materials Data on TbTe2 by Materials Project

description: TbTe2 crystallizes in the tetragonal P4/mmm space group. The structure is zero-dimensional and consists of one TbTe2 cluster. Tb4+ is bonded in a linear geometry to two equivalent Te2- atoms. Both Tb–Te bond lengths are 3.05 Å. Te2- is bonded in a single-bond geometry to one Tb4+ atom.
DOI: 10.17188/1694971
title: Materials Data on NdSiPd by Materials Project

description: NdPdSi crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent Nd2+ sites. In the first Nd2+ site, Nd2+ is bonded in a 1-coordinate geometry to six Pd2+ and six Si4- atoms. There are a spread of Nd–Pd bond distances ranging from 3.02–3.18 Å. There are a spread of Nd–Si bond distances ranging from 3.16–3.33 Å. In the second Nd2+ site, Nd2+ is bonded in a 6-coordinate geometry to six Si4- atoms. There are a spread of Nd–Si bond distances ranging from 3.03–3.19 Å. In the third Nd2+ site, Nd2+ is bonded in a 1-coordinate geometry to six Pd2+ and six Si4- atoms. There are a spread of Nd–Pd bond distances ranging from 2.99–3.22 Å. There are a spread of Nd–Si bond distances ranging from 3.12–3.33 Å. There are three inequivalent Pd2+ sites. In the first Pd2+ site, Pd2+ is bonded in a 4-coordinate geometry to five Nd2+ and three Si4- atoms. There are one shorter (2.55 Å) and two longer (2.57 Å) Pd–Si bond lengths. In the second Pd2+ site, Pd2+ is bonded in a 4-coordinate geometry to three equivalent Nd2+ and three equivalent Si4- atoms. There are two shorter (2.57 Å) and one longer (2.64 Å) Pd–Si bond lengths. In the third Pd2+ site, Pd2+ is bonded in a 3-coordinate geometry to four Nd2+ and four Si4- atoms. There are a spread of Pd–Si bond distances ranging from 2.59–2.93 Å. There are three inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a 10-coordinate geometry to six Nd2+ and four Pd2+ atoms. In the second Si4- site, Si4- is bonded in a 10-coordinate geometry to six Nd2+, three equivalent Pd2+, and one Si4- atom. The Si–Si bond length is 2.64 Å. In the third Si4- site, Si4- is bonded in a 10-coordinate geometry to six Nd2+, three Pd2+, and one Si4- atom.
DOI: 10.17188/1694973
title: Materials Data on FeB4 by Materials Project

description: FeB4 crystallizes in the orthorhombic Pnnm space group. The structure is three-dimensional. Fe is bonded to twelve B atoms to form a mixture of edge and face-sharing FeB12 cuboctahedra. There are a spread of Fe–B bond distances ranging from 2.00–2.25 Å. There are two inequivalent B sites. In the first B site, B is bonded in a 7-coordinate geometry to three equivalent Fe and four equivalent B atoms. There are a spread of B–B bond distances ranging from 1.71–1.88 Å. In the second B site, B is bonded in a 8-coordinate geometry to three equivalent Fe and five B atoms. The B–B bond length is 1.97 Å.
DOI: 10.17188/1694975
title: Materials Data on Y(Ni2B)6 by Materials Project

description: Y(Ni2B)6 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Y3+ is bonded in a hexagonal planar geometry to six equivalent B3- atoms. All Y–B bond lengths are 3.13 Å. There are two inequivalent Ni+1.25+ sites. In the first Ni+1.25+ site, Ni+1.25+ is bonded in a T-shaped geometry to three equivalent B3- atoms. There are two shorter (2.07 Å) and one longer (2.11 Å) Ni–B bond lengths. In the second Ni+1.25+ site, Ni+1.25+ is bonded to four equivalent B3- atoms to form a mixture of distorted corner and edge-sharing NiB4 trigonal pyramids. There are two shorter (2.03 Å) and two longer (2.08 Å) Ni–B bond lengths. B3- is bonded in a 7-coordinate geometry to one Y3+ and seven Ni+1.25+ atoms.
DOI: 10.17188/1694976
title: Materials Data on BiPtSe by Materials Project

description: PtBiSe crystallizes in the cubic P2_13 space group. The structure is three-dimensional. Pt2- is bonded to three equivalent Bi3+ and three equivalent Se1- atoms to form PtBi3Se3 octahedra that share corners with twelve equivalent PtBi3Se3 octahedra, corners with three equivalent BiPt3Se trigonal pyramids, and corners with three equivalent SeBiPt3 trigonal pyramids. The corner-sharing octahedral tilt angles are 63°. All Pt–Bi bond lengths are 2.78 Å. All Pt–Se bond lengths are 2.66 Å. Bi3+ is bonded to three equivalent Pt2- and one Se1- atom to form distorted BiPt3Se trigonal pyramids that share corners with three equivalent PtBi3Se3 octahedra, corners with six equivalent BiPt3Se trigonal pyramids, and corners with nine equivalent SeBiPt3 trigonal pyramids. The corner-sharing octahedral tilt angles are 80°. The Bi–Se bond length is 2.84 Å. Se1- is bonded to three equivalent Pt2- and one Bi3+ atom to form distorted SeBiPt3 trigonal pyramids that share corners with three equivalent PtBi3Se3 octahedra, corners with six equivalent SeBiPt3 trigonal pyramids, and corners with nine equivalent BiPt3Se trigonal pyramids. The corner-sharing octahedral tilt angles are 80°.
DOI: 10.17188/1694977
title: Materials Data on Ca3Ge13Rh4 by Materials Project

description: Ca3Rh4Ge13 crystallizes in the cubic Pm-3n space group. The structure is three-dimensional. Ca is bonded in a 8-coordinate geometry to four equivalent Rh and twelve equivalent Ge atoms. All Ca–Rh bond lengths are 3.20 Å. There are eight shorter (3.17 Å) and four longer (3.25 Å) Ca–Ge bond lengths. Rh is bonded in a 6-coordinate geometry to three equivalent Ca and six equivalent Ge atoms. All Rh–Ge bond lengths are 2.50 Å. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 2-coordinate geometry to three equivalent Ca, two equivalent Rh, and one Ge atom. The Ge–Ge bond length is 3.03 Å. In the second Ge site, Ge is bonded in a cuboctahedral geometry to twelve equivalent Ge atoms.
DOI: 10.17188/1694978
title: Materials Data on KScTl2F6 by Materials Project

description: KScTl2F6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. K1+ is bonded to six equivalent F1- atoms to form KF6 octahedra that share corners with six equivalent ScF6 octahedra and faces with eight equivalent TlF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All K–F bond lengths are 2.55 Å. Sc3+ is bonded to six equivalent F1- atoms to form ScF6 octahedra that share corners with six equivalent KF6 octahedra and faces with eight equivalent TlF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Sc–F bond lengths are 2.03 Å. Tl1+ is bonded to twelve equivalent F1- atoms to form TlF12 cuboctahedra that share corners with twelve equivalent TlF12 cuboctahedra, faces with six equivalent TlF12 cuboctahedra, faces with four equivalent KF6 octahedra, and faces with four equivalent ScF6 octahedra. All Tl–F bond lengths are 3.25 Å. F1- is bonded in a distorted linear geometry to one K1+, one Sc3+, and four equivalent Tl1+ atoms.
DOI: 10.17188/1694979
title: Materials Data on Rb2LiLuCl6 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: 10.17188/1694981
title: Materials Data on Dy5RuI7 by Materials Project

description: Dy5RuI7 crystallizes in the cubic P-43m space group. The structure is three-dimensional. there are three inequivalent Dy sites. In the first Dy site, Dy is bonded to three equivalent Ru and three equivalent I atoms to form edge-sharing DyRu3I3 octahedra. All Dy–Ru bond lengths are 2.80 Å. All Dy–I bond lengths are 3.30 Å. In the second Dy site, Dy is bonded in a 6-coordinate geometry to one Ru and five I atoms. The Dy–Ru bond length is 2.68 Å. There are a spread of Dy–I bond distances ranging from 3.15–3.48 Å. In the third Dy site, Dy is bonded to six I atoms to form edge-sharing DyI6 octahedra. There are three shorter (3.07 Å) and three longer (3.11 Å) Dy–I bond lengths. Ru is bonded to six Dy atoms to form edge-sharing RuDy6 octahedra. There are three inequivalent I sites. In the first I site, I is bonded in a distorted T-shaped geometry to three Dy atoms. In the second I site, I is bonded in a distorted T-shaped geometry to three equivalent Dy atoms. In the third I site, I is bonded in a distorted see-saw-like geometry to four Dy atoms.
DOI: 10.17188/1694982
title: Materials Data on K3PrCl6 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