cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1717190
title: Materials Data on CeSe2 by Materials Project

description: CeSe2 is quartz (alpha)-like structured and crystallizes in the tetragonal I-42d space group. The structure is three-dimensional. Ce4+ is bonded to four equivalent Se2- atoms to form distorted corner-sharing CeSe4 tetrahedra. All Ce–Se bond lengths are 2.72 Å. Se2- is bonded in a bent 150 degrees geometry to two equivalent Ce4+ atoms.
DOI: 10.17188/1717192
title: Materials Data on CeCuPt4 by Materials Project

description: CePt4Cu crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Ce3+ is bonded in a 3-coordinate geometry to fifteen Pt1- atoms. There are three shorter (3.10 Å) and twelve longer (3.46 Å) Ce–Pt bond lengths. There are two inequivalent Pt1- sites. In the first Pt1- site, Pt1- is bonded to three equivalent Ce3+, six equivalent Pt1-, and three equivalent Cu1+ atoms to form PtCe3Cu3Pt6 cuboctahedra that share corners with twelve equivalent PtCe4Cu2Pt6 cuboctahedra, edges with six equivalent PtCe3Cu3Pt6 cuboctahedra, and faces with twenty PtCe3Cu3Pt6 cuboctahedra. All Pt–Pt bond lengths are 2.69 Å. All Pt–Cu bond lengths are 3.10 Å. In the second Pt1- site, Pt1- is bonded to four equivalent Ce3+, six Pt1-, and two equivalent Cu1+ atoms to form distorted PtCe4Cu2Pt6 cuboctahedra that share corners with twenty PtCe3Cu3Pt6 cuboctahedra, edges with ten equivalent PtCe4Cu2Pt6 cuboctahedra, and faces with sixteen PtCe3Cu3Pt6 cuboctahedra. There are two shorter (2.66 Å) and two longer (2.72 Å) Pt–Pt bond lengths. Both Pt–Cu bond lengths are 2.66 Å. Cu1+ is bonded in a 9-coordinate geometry to nine Pt1- atoms.
DOI: 10.17188/1717193
title: Materials Data on VInO4 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: 10.17188/1717194
title: Materials Data on InH4CSeO7 by Materials Project

description: InCH4SeO7 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one InCH4SeO7 sheet oriented in the (0, 1, 0) direction. In2+ is bonded to seven O2- atoms to form edge-sharing InO7 pentagonal bipyramids. There are a spread of In–O bond distances ranging from 2.14–2.35 Å. C4+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.26 Å) and one longer (1.27 Å) C–O bond length. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.65 Å) H–O bond length. In the second H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.65 Å) H–O bond length. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. Se4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.71–1.76 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to one In2+ and two H1+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one In2+, one H1+, and one Se4+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one In2+ and one C4+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one In2+ and one C4+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one In2+ and one Se4+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent In2+ and one Se4+ atom. In the seventh O2- site, O2- is bonded in a distorted water-like geometry to three H1+ atoms.
DOI: 10.17188/1717195
title: Materials Data on Al2(Zn13Pd3)3 by Materials Project

description: Al2(Pd3Zn13)3 crystallizes in the cubic F-43m space group. The structure is three-dimensional. there are four inequivalent Pd sites. In the first Pd site, Pd is bonded in a 12-coordinate geometry to twelve Zn atoms. There are a spread of Pd–Zn bond distances ranging from 2.62–2.81 Å. In the second Pd site, Pd is bonded to twelve Zn atoms to form face-sharing PdZn12 cuboctahedra. There are a spread of Pd–Zn bond distances ranging from 2.63–2.78 Å. In the third Pd site, Pd is bonded in a 11-coordinate geometry to nine Zn and two equivalent Al atoms. There are a spread of Pd–Zn bond distances ranging from 2.60–2.85 Å. Both Pd–Al bond lengths are 2.62 Å. In the fourth Pd site, Pd is bonded in a 12-coordinate geometry to twelve Zn atoms. There are a spread of Pd–Zn bond distances ranging from 2.60–2.80 Å. There are ten inequivalent Zn sites. In the first Zn site, Zn is bonded in a 2-coordinate geometry to two equivalent Pd and eleven Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.55–2.93 Å. In the second Zn site, Zn is bonded in a 1-coordinate geometry to three Pd and ten Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.57–3.06 Å. In the third Zn site, Zn is bonded in a 2-coordinate geometry to two Pd and seven Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.60–2.75 Å. In the fourth Zn site, Zn is bonded in a 11-coordinate geometry to three Pd and eight Zn atoms. There are two shorter (2.69 Å) and one longer (2.71 Å) Zn–Zn bond lengths. In the fifth Zn site, Zn is bonded in a distorted trigonal non-coplanar geometry to three equivalent Pd and six Zn atoms. In the sixth Zn site, Zn is bonded in a 3-coordinate geometry to three equivalent Pd and nine Zn atoms. All Zn–Zn bond lengths are 2.79 Å. In the seventh Zn site, Zn is bonded in a 2-coordinate geometry to two Pd and four Zn atoms. There are one shorter (2.64 Å) and two longer (2.89 Å) Zn–Zn bond lengths. In the eighth Zn site, Zn is bonded in a 12-coordinate geometry to three equivalent Pd and nine Zn atoms. There are three shorter (2.67 Å) and three longer (2.74 Å) Zn–Zn bond lengths. In the ninth Zn site, Zn is bonded in a 3-coordinate geometry to three Pd and three Zn atoms. In the tenth Zn site, Zn is bonded in a 11-coordinate geometry to two equivalent Pd and nine Zn atoms. Al is bonded in a 3-coordinate geometry to three equivalent Pd atoms.
DOI: 10.17188/1717196
title: Materials Data on Fe5(OF2)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: 10.17188/1717197
title: Materials Data on Ca5(IO6)2 by Materials Project

description: Ca5(O6I)2 crystallizes in the trigonal R-3c space group. The structure is three-dimensional. there are four inequivalent Ca sites. In the first Ca site, Ca is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.42–2.96 Å. In the second Ca site, Ca is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.35–2.76 Å. In the third Ca site, Ca is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Ca–O bond distances ranging from 2.36–2.76 Å. In the fourth Ca site, Ca is bonded to six equivalent O atoms to form distorted CaO6 pentagonal pyramids that share edges with three equivalent IO6 octahedra. All Ca–O bond lengths are 2.32 Å. There are six inequivalent O sites. In the first O site, O is bonded to three Ca and one I atom to form distorted OCa3I tetrahedra that share corners with three equivalent OCa3I tetrahedra, a cornercorner with one OCa4I trigonal bipyramid, edges with three OCa3I tetrahedra, and an edgeedge with one OCa4I trigonal bipyramid. The O–I bond length is 1.92 Å. In the second O site, O is bonded to three Ca and one I atom to form OCa3I tetrahedra that share corners with six OCa3I tetrahedra, corners with two equivalent OCa4I trigonal bipyramids, edges with two OCa3I tetrahedra, and edges with two equivalent OCa4I trigonal bipyramids. The O–I bond length is 1.91 Å. In the third O site, O is bonded in a 5-coordinate geometry to four Ca and one I atom. The O–I bond length is 1.90 Å. In the fourth O site, O is bonded in a 4-coordinate geometry to three Ca and one I atom. The O–I bond length is 1.88 Å. In the fifth O site, O is bonded in a distorted rectangular see-saw-like geometry to three Ca and one I atom. The O–I bond length is 1.89 Å. In the sixth O site, O is bonded to four Ca and one I atom to form distorted OCa4I trigonal bipyramids that share corners with three OCa3I tetrahedra, corners with two equivalent OCa4I trigonal bipyramids, edges with three OCa3I tetrahedra, and edges with three equivalent OCa4I trigonal bipyramids. The O–I bond length is 1.93 Å. There are three inequivalent I sites. In the first I site, I is bonded in an octahedral geometry to six O atoms. In the second I site, I is bonded in an octahedral geometry to six equivalent O atoms. In the third I site, I is bonded to six O atoms to form IO6 octahedra that share an edgeedge with one CaO6 pentagonal pyramid.
DOI: 10.17188/1717198
title: Materials Data on Ca2PdN2 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: 10.17188/1717199
title: Materials Data on Sc2(MoO4)3 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: 10.17188/1717200
title: Materials Data on Li6V9(PO4)8 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: 10.17188/1717201
title: Materials Data on SrNdCoRuO6 by Materials Project

description: SrNdCoRuO6 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic P2/c 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 2.49–2.82 Å. In the second Sr2+ site, Sr2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Sr–O bond distances ranging from 2.58–2.87 Å. There are two inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Nd–O bond distances ranging from 2.46–2.78 Å. In the second Nd3+ site, Nd3+ is bonded in a 12-coordinate geometry to six O2- atoms. There are a spread of Nd–O bond distances ranging from 2.33–2.87 Å. There are two inequivalent Ru5+ sites. In the first Ru5+ site, Ru5+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with six CoO6 octahedra. The corner-sharing octahedra tilt angles range from 15–29°. There are a spread of Ru–O bond distances ranging from 1.96–2.00 Å. In the second Ru5+ site, Ru5+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with six CoO6 octahedra. The corner-sharing octahedra tilt angles range from 14–26°. There is four shorter (1.97 Å) and two longer (2.01 Å) Ru–O bond length. There are two inequivalent Co2+ sites. In the first Co2+ site, Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six RuO6 octahedra. The corner-sharing octahedra tilt angles range from 15–26°. There are four shorter (2.01 Å) and two longer (2.09 Å) Co–O bond lengths. In the second Co2+ site, Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six RuO6 octahedra. The corner-sharing octahedra tilt angles range from 14–29°. There are a spread of Co–O bond distances ranging from 2.00–2.07 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to two Sr2+, one Nd3+, one Ru5+, and one Co2+ atom. In the second O2- site, O2- is bonded in a 5-coordinate geometry to one Sr2+, two Nd3+, one Ru5+, and one Co2+ atom. In the third O2- site, O2- is bonded in a 5-coordinate geometry to one Sr2+, two Nd3+, one Ru5+, and one Co2+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Sr2+, one Nd3+, one Ru5+, and one Co2+ atom. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to two Sr2+, one Nd3+, one Ru5+, and one Co2+ atom. In the sixth O2- site, O2- is bonded in a 5-coordinate geometry to two Sr2+, one Nd3+, one Ru5+, and one Co2+ atom.
DOI: 10.17188/1717202
title: Materials Data on V7(WO5)6 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: 10.17188/1717203
title: Materials Data on MgSi2 by Materials Project

description: MgSi2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Mg sites. In the first Mg site, Mg is bonded in a 7-coordinate geometry to eight Si atoms. There are a spread of Mg–Si bond distances ranging from 2.80–3.16 Å. In the second Mg site, Mg is bonded in a 3-coordinate geometry to one Mg and eight Si atoms. The Mg–Mg bond length is 3.12 Å. There are a spread of Mg–Si bond distances ranging from 2.59–3.23 Å. In the third Mg site, Mg is bonded in a 4-coordinate geometry to one Mg and five Si atoms. There are a spread of Mg–Si bond distances ranging from 2.69–3.17 Å. In the fourth Mg site, Mg is bonded in a 5-coordinate geometry to five Si atoms. There are a spread of Mg–Si bond distances ranging from 2.64–2.93 Å. There are eight inequivalent Si sites. In the first Si site, Si is bonded in a 6-coordinate geometry to four Mg and three Si atoms. There are a spread of Si–Si bond distances ranging from 2.42–2.51 Å. In the second Si site, Si is bonded in a 7-coordinate geometry to three Mg and four Si atoms. There are a spread of Si–Si bond distances ranging from 2.40–2.48 Å. In the third Si site, Si is bonded in a 6-coordinate geometry to two Mg and four Si atoms. There are a spread of Si–Si bond distances ranging from 2.38–2.47 Å. In the fourth Si site, Si is bonded in a 7-coordinate geometry to five Mg and two Si atoms. There are one shorter (2.39 Å) and one longer (2.41 Å) Si–Si bond lengths. In the fifth Si site, Si is bonded in a 7-coordinate geometry to three Mg and four Si atoms. In the sixth Si site, Si is bonded in a 6-coordinate geometry to two equivalent Mg and four Si atoms. In the seventh Si site, Si is bonded in a 6-coordinate geometry to four Mg and two Si atoms. In the eighth Si site, Si is bonded in a 6-coordinate geometry to three Mg and three Si atoms.
DOI: 10.17188/1717204
title: Materials Data on BaCu6Te6S by Materials Project

description: BaCu6Te6S crystallizes in the monoclinic P2 space group. The structure is three-dimensional. Ba2+ is bonded to twelve Te1- atoms to form BaTe12 cuboctahedra that share corners with eighteen CuTe3S tetrahedra, edges with six equivalent BaTe12 cuboctahedra, and faces with six CuTe3S tetrahedra. There are a spread of Ba–Te bond distances ranging from 3.74–3.81 Å. There are three inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to three Te1- and one S2- atom to form CuTe3S tetrahedra that share corners with three equivalent BaTe12 cuboctahedra, corners with eight CuTe3S tetrahedra, an edgeedge with one CuTe3S tetrahedra, and a faceface with one BaTe12 cuboctahedra. There are a spread of Cu–Te bond distances ranging from 2.59–2.68 Å. The Cu–S bond length is 2.32 Å. In the second Cu1+ site, Cu1+ is bonded to three Te1- and one S2- atom to form CuTe3S tetrahedra that share corners with three equivalent BaTe12 cuboctahedra, corners with eight CuTe3S tetrahedra, edges with two equivalent CuTe3S tetrahedra, and a faceface with one BaTe12 cuboctahedra. There are a spread of Cu–Te bond distances ranging from 2.59–2.68 Å. The Cu–S bond length is 2.30 Å. In the third Cu1+ site, Cu1+ is bonded to three Te1- and one S2- atom to form CuTe3S tetrahedra that share corners with three equivalent BaTe12 cuboctahedra, corners with six CuTe3S tetrahedra, edges with three CuTe3S tetrahedra, and a faceface with one BaTe12 cuboctahedra. There are a spread of Cu–Te bond distances ranging from 2.60–2.65 Å. The Cu–S bond length is 2.42 Å. There are four inequivalent Te1- sites. In the first Te1- site, Te1- is bonded in a distorted bent 150 degrees geometry to two equivalent Ba2+, two equivalent Cu1+, and one Te1- atom. The Te–Te bond length is 2.83 Å. In the second Te1- site, Te1- is bonded in a 7-coordinate geometry to two equivalent Ba2+, four Cu1+, and one Te1- atom. In the third Te1- site, Te1- is bonded in a 3-coordinate geometry to two equivalent Ba2+ and three Cu1+ atoms. In the fourth Te1- site, Te1- is bonded in a 3-coordinate geometry to two equivalent Ba2+ and three Cu1+ atoms. S2- is bonded in a 6-coordinate geometry to six Cu1+ atoms.
DOI: 10.17188/1717205
title: Materials Data on Sm3DyS4 by Materials Project

description: DySm3S4 is Caswellsilverite-like structured and crystallizes in the orthorhombic Pmmm space group. The structure is three-dimensional. Dy is bonded to six S atoms to form DyS6 octahedra that share corners with two equivalent DyS6 octahedra, corners with four equivalent SmS6 octahedra, edges with two equivalent DyS6 octahedra, and edges with ten SmS6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are four shorter (2.77 Å) and two longer (2.83 Å) Dy–S bond lengths. There are two inequivalent Sm sites. In the first Sm site, Sm is bonded to six S atoms to form SmS6 octahedra that share corners with six equivalent SmS6 octahedra, edges with four equivalent DyS6 octahedra, and edges with eight SmS6 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. There are two shorter (2.80 Å) and four longer (2.83 Å) Sm–S bond lengths. In the second Sm site, Sm is bonded to six S atoms to form SmS6 octahedra that share corners with two equivalent SmS6 octahedra, corners with four equivalent DyS6 octahedra, edges with two equivalent DyS6 octahedra, and edges with ten SmS6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are two shorter (2.83 Å) and four longer (2.86 Å) Sm–S bond lengths. There are three inequivalent S sites. In the first S site, S is bonded to six Sm atoms to form a mixture of edge and corner-sharing SSm6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the second S site, S is bonded to two equivalent Dy and four Sm atoms to form SSm4Dy2 octahedra that share corners with six equivalent SSm4Dy2 octahedra and edges with twelve SSm6 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. In the third S site, S is bonded to two equivalent Dy and four equivalent Sm atoms to form a mixture of edge and corner-sharing SSm4Dy2 octahedra. The corner-sharing octahedra tilt angles range from 0–1°.
DOI: 10.17188/1717206
title: Materials Data on EuBPt4 by Materials Project

description: EuPt4B crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. there are two inequivalent Eu3+ sites. In the first Eu3+ site, Eu3+ is bonded in a 12-coordinate geometry to twelve equivalent Pt and six equivalent B3- atoms. All Eu–Pt bond lengths are 3.17 Å. All Eu–B bond lengths are 3.22 Å. In the second Eu3+ site, Eu3+ is bonded in a distorted hexagonal planar geometry to six equivalent Pt atoms. All Eu–Pt bond lengths are 3.22 Å. There are two inequivalent Pt sites. In the first Pt site, Pt is bonded in an L-shaped geometry to two equivalent Eu3+, two equivalent Pt, and two equivalent B3- atoms. Both Pt–Pt bond lengths are 2.82 Å. Both Pt–B bond lengths are 2.21 Å. In the second Pt site, Pt is bonded in a 12-coordinate geometry to three equivalent Eu3+ and nine Pt atoms. All Pt–Pt bond lengths are 3.22 Å. B3- is bonded in a 6-coordinate geometry to three equivalent Eu3+ and six equivalent Pt atoms.
DOI: 10.17188/1717207
title: Materials Data on Ta3AlCo8 by Materials Project

description: Ta3Co8Al is Hexagonal Laves-derived structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are three inequivalent Ta sites. In the first Ta site, Ta is bonded in a 12-coordinate geometry to four Ta and twelve Co atoms. There are one shorter (2.90 Å) and three longer (2.95 Å) Ta–Ta bond lengths. There are a spread of Ta–Co bond distances ranging from 2.76–2.81 Å. In the second Ta site, Ta is bonded in a 12-coordinate geometry to three equivalent Ta, twelve Co, and one Al atom. There are a spread of Ta–Co bond distances ranging from 2.75–2.83 Å. The Ta–Al bond length is 2.85 Å. In the third Ta site, Ta is bonded in a 12-coordinate geometry to one Ta, twelve Co, and three equivalent Al atoms. There are a spread of Ta–Co bond distances ranging from 2.75–2.81 Å. All Ta–Al bond lengths are 2.89 Å. There are four inequivalent Co sites. In the first Co site, Co is bonded to four Ta, six Co, and two equivalent Al atoms to form a mixture of face, edge, and corner-sharing CoTa4Al2Co6 cuboctahedra. There are a spread of Co–Co bond distances ranging from 2.35–2.39 Å. Both Co–Al bond lengths are 2.79 Å. In the second Co site, Co is bonded to five Ta, six Co, and one Al atom to form a mixture of face, edge, and corner-sharing CoTa5AlCo6 cuboctahedra. There are a spread of Co–Co bond distances ranging from 2.35–2.40 Å. The Co–Al bond length is 2.77 Å. In the third Co site, Co is bonded to three equivalent Ta, six Co, and three equivalent Al atoms to form CoTa3Al3Co6 cuboctahedra that share corners with eighteen CoTa4Al2Co6 cuboctahedra, edges with six equivalent CoTa3Al3Co6 cuboctahedra, and faces with eighteen CoTa4Al2Co6 cuboctahedra. All Co–Al bond lengths are 2.78 Å. In the fourth Co site, Co is bonded to six Ta and six Co atoms to form CoTa6Co6 cuboctahedra that share corners with eighteen CoTa4Al2Co6 cuboctahedra, edges with six equivalent CoTa6Co6 cuboctahedra, and faces with eighteen CoTa4Al2Co6 cuboctahedra. Al is bonded in a 12-coordinate geometry to four Ta and twelve Co atoms.
DOI: 10.17188/1717208
title: Materials Data on Li7Mn5O12 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: 10.17188/1717209
title: Materials Data on Cs2RhF6 by Materials Project

description: Cs2RhF6 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Cs1+ is bonded in a 12-coordinate geometry to twelve equivalent F1- atoms. There are a spread of Cs–F bond distances ranging from 3.20–3.34 Å. Rh4+ is bonded in an octahedral geometry to six equivalent F1- atoms. All Rh–F bond lengths are 1.96 Å. F1- is bonded in a distorted single-bond geometry to four equivalent Cs1+ and one Rh4+ atom.
DOI: 10.17188/1717210
title: Materials Data on Sr2MnCuSO3 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