cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1704407
title: Materials Data on Dy5(GeSb)2 by Materials Project

description: Dy5(GeSb)2 crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. there are two inequivalent Dy sites. In the first Dy site, Dy is bonded to three equivalent Ge and three equivalent Sb atoms to form distorted DyGe3Sb3 pentagonal pyramids that share corners with three equivalent DyGe4Sb2 octahedra, corners with ten equivalent DyGe3Sb3 pentagonal pyramids, edges with seven equivalent DyGe3Sb3 pentagonal pyramids, faces with two equivalent DyGe4Sb2 octahedra, and faces with two equivalent DyGe3Sb3 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 36–42°. There are a spread of Dy–Ge bond distances ranging from 2.94–3.09 Å. There are a spread of Dy–Sb bond distances ranging from 3.13–3.19 Å. In the second Dy site, Dy is bonded to four equivalent Ge and two equivalent Sb atoms to form DyGe4Sb2 octahedra that share corners with four equivalent DyGe4Sb2 octahedra, corners with twelve equivalent DyGe3Sb3 pentagonal pyramids, and faces with eight equivalent DyGe3Sb3 pentagonal pyramids. The corner-sharing octahedral tilt angles are 48°. There are two shorter (3.06 Å) and two longer (3.08 Å) Dy–Ge bond lengths. Both Dy–Sb bond lengths are 3.10 Å. Ge is bonded in a 8-coordinate geometry to eight Dy atoms. Sb is bonded to seven Dy atoms to form a mixture of distorted edge and corner-sharing SbDy7 pentagonal bipyramids.
DOI: 10.17188/1704408
title: Materials Data on Er3BeCrS7 by Materials Project

description: BeEr3CrS7 crystallizes in the hexagonal P6_3 space group. The structure is three-dimensional. Be2+ is bonded in a tetrahedral geometry to four S2- atoms. There are one shorter (2.09 Å) and three longer (2.11 Å) Be–S bond lengths. Er3+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Er–S bond distances ranging from 2.64–3.08 Å. Cr3+ is bonded to six equivalent S2- atoms to form face-sharing CrS6 octahedra. There are three shorter (2.40 Å) and three longer (2.45 Å) Cr–S bond lengths. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to three equivalent Er3+ and two equivalent Cr3+ atoms. In the second S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to one Be2+ and three equivalent Er3+ atoms. In the third S2- site, S2- is bonded in a 4-coordinate geometry to one Be2+ and three equivalent Er3+ atoms.
DOI: 10.17188/1704409
title: Materials Data on SrCa2N2 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: 10.17188/1704410
title: Materials Data on Ca2TlIn by Materials Project

description: Ca2TlIn is Heusler-like structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Ca is bonded in a body-centered cubic geometry to four equivalent Tl and four equivalent In atoms. All Ca–Tl bond lengths are 3.36 Å. All Ca–In bond lengths are 3.35 Å. Tl is bonded in a body-centered cubic geometry to eight equivalent Ca atoms. In is bonded in a body-centered cubic geometry to eight equivalent Ca atoms.
DOI: 10.17188/1704411
title: Materials Data on FeOF 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: 10.17188/1704412
title: Materials Data on Yb2ZnGe by Materials Project

description: Yb2ZnGe 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 Zn and four equivalent Ge atoms. All Yb–Zn bond lengths are 3.11 Å. All Yb–Ge bond lengths are 3.11 Å. Zn is bonded in a body-centered cubic geometry to eight equivalent Yb atoms. Ge is bonded in a body-centered cubic geometry to eight equivalent Yb atoms.
DOI: 10.17188/1704413
title: Materials Data on Nd7Ni3 by Materials Project

description: Nd7Ni3 crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. there are three inequivalent Nd sites. In the first Nd site, Nd is bonded in a 3-coordinate geometry to three equivalent Ni atoms. All Nd–Ni bond lengths are 2.88 Å. In the second Nd site, Nd is bonded in a distorted water-like geometry to two equivalent Ni atoms. Both Nd–Ni bond lengths are 2.83 Å. In the third Nd site, Nd is bonded in a 3-coordinate geometry to three equivalent Ni atoms. There are two shorter (2.88 Å) and one longer (3.00 Å) Nd–Ni bond lengths. Ni is bonded in a 6-coordinate geometry to six Nd atoms.
DOI: 10.17188/1704414
title: Materials Data on Al2SiO5 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: 10.17188/1704415
title: Materials Data on K3Tb by Materials Project

description: K3Tb is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. K is bonded to eight equivalent K and four equivalent Tb atoms to form distorted KK8Tb4 cuboctahedra that share corners with four equivalent TbK12 cuboctahedra, corners with fourteen equivalent KK8Tb4 cuboctahedra, edges with six equivalent TbK12 cuboctahedra, edges with twelve equivalent KK8Tb4 cuboctahedra, faces with four equivalent TbK12 cuboctahedra, and faces with sixteen equivalent KK8Tb4 cuboctahedra. There are a spread of K–K bond distances ranging from 4.20–4.44 Å. There are two shorter (4.30 Å) and two longer (4.32 Å) K–Tb bond lengths. Tb is bonded to twelve equivalent K atoms to form TbK12 cuboctahedra that share corners with six equivalent TbK12 cuboctahedra, corners with twelve equivalent KK8Tb4 cuboctahedra, edges with eighteen equivalent KK8Tb4 cuboctahedra, faces with eight equivalent TbK12 cuboctahedra, and faces with twelve equivalent KK8Tb4 cuboctahedra.
DOI: 10.17188/1704416
title: Materials Data on Gd3Y3Fe23 by Materials Project

description: Gd3Y3Fe23 crystallizes in the trigonal R3m space group. The structure is three-dimensional. Gd is bonded in a 12-coordinate geometry to twelve Fe atoms. There are a spread of Gd–Fe bond distances ranging from 2.89–3.06 Å. Y is bonded in a 12-coordinate geometry to twelve Fe atoms. There are a spread of Y–Fe bond distances ranging from 2.88–3.04 Å. There are eleven inequivalent Fe sites. In the first Fe site, Fe is bonded in a 10-coordinate geometry to two equivalent Gd, one Y, and ten Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.54–2.94 Å. In the second Fe site, Fe is bonded to two equivalent Gd, two equivalent Y, and eight Fe atoms to form a mixture of face and corner-sharing FeGd2Y2Fe8 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.46–2.63 Å. In the third Fe site, Fe is bonded to two equivalent Gd, two equivalent Y, and eight Fe atoms to form a mixture of face and corner-sharing FeGd2Y2Fe8 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.46–2.63 Å. In the fourth Fe site, Fe is bonded in a distorted q6 geometry to three equivalent Gd and nine Fe atoms. There are three shorter (2.52 Å) and three longer (2.60 Å) Fe–Fe bond lengths. In the fifth Fe site, Fe is bonded in a distorted q6 geometry to one Gd, two equivalent Y, and nine Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.52–2.61 Å. In the sixth Fe site, Fe is bonded in a distorted q6 geometry to three equivalent Y and nine Fe atoms. All Fe–Fe bond lengths are 2.53 Å. In the seventh Fe site, Fe is bonded in a distorted q6 geometry to two equivalent Gd, one Y, and nine Fe atoms. There are two shorter (2.52 Å) and one longer (2.61 Å) Fe–Fe bond lengths. In the eighth Fe site, Fe is bonded in a body-centered cubic geometry to eight Fe atoms. There are four shorter (2.54 Å) and one longer (2.55 Å) Fe–Fe bond lengths. In the ninth Fe site, Fe is bonded in a 3-coordinate geometry to three equivalent Gd and ten Fe atoms. In the tenth Fe site, Fe is bonded in a 10-coordinate geometry to one Gd, two equivalent Y, and ten Fe atoms. The Fe–Fe bond length is 2.93 Å. In the eleventh Fe site, Fe is bonded in a 10-coordinate geometry to three equivalent Y and ten Fe atoms.
DOI: 10.17188/1704417
title: Materials Data on Li2V3O7 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: 10.17188/1704418
title: Materials Data on Li4V11O22 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: 10.17188/1704419
title: Materials Data on Fe2N by Materials Project

description: Fe2N is trigonal omega structured and crystallizes in the trigonal P-3m1 space group. The structure is two-dimensional and consists of one Fe2N sheet oriented in the (0, 0, 1) direction. Fe is bonded in a 3-coordinate geometry to three equivalent N atoms. All Fe–N bond lengths are 1.95 Å. N is bonded to six equivalent Fe atoms to form edge-sharing NFe6 octahedra.
DOI: 10.17188/1704420
title: Materials Data on Mg3Ti by Materials Project

description: Mg3Ti is beta Cu3Ti structured and crystallizes in the orthorhombic Pmmn space group. The structure is three-dimensional. there are two inequivalent Mg sites. In the first Mg site, Mg is bonded to eight Mg and four equivalent Ti atoms to form distorted MgMg8Ti4 cuboctahedra that share corners with four equivalent TiMg12 cuboctahedra, corners with fourteen MgMg8Ti4 cuboctahedra, edges with six equivalent TiMg12 cuboctahedra, edges with twelve MgMg8Ti4 cuboctahedra, faces with four equivalent TiMg12 cuboctahedra, and faces with sixteen MgMg8Ti4 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.05–3.17 Å. There are a spread of Mg–Ti bond distances ranging from 3.08–3.20 Å. In the second Mg site, Mg is bonded to eight equivalent Mg and four equivalent Ti atoms to form distorted MgMg8Ti4 cuboctahedra that share corners with eight equivalent TiMg12 cuboctahedra, corners with ten MgMg8Ti4 cuboctahedra, edges with eighteen MgMg8Ti4 cuboctahedra, faces with six equivalent TiMg12 cuboctahedra, and faces with fourteen MgMg8Ti4 cuboctahedra. There are two shorter (3.04 Å) and two longer (3.10 Å) Mg–Ti bond lengths. Ti is bonded to twelve Mg atoms to form TiMg12 cuboctahedra that share corners with two equivalent TiMg12 cuboctahedra, corners with sixteen MgMg8Ti4 cuboctahedra, edges with six equivalent TiMg12 cuboctahedra, edges with twelve equivalent MgMg8Ti4 cuboctahedra, faces with six equivalent TiMg12 cuboctahedra, and faces with fourteen MgMg8Ti4 cuboctahedra.
DOI: 10.17188/1704421
title: Materials Data on Ca2Al2Sn2O9 by Materials Project

description: Ca2Sn2Al2O9 crystallizes in the orthorhombic Pbcn space group. The structure is three-dimensional. Ca2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ca–O bond distances ranging from 2.32–2.65 Å. Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with three equivalent SnO6 octahedra and corners with two equivalent AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 44–58°. There are a spread of Al–O bond distances ranging from 1.76–1.79 Å. Sn4+ is bonded to six O2- atoms to form SnO6 octahedra that share a cornercorner with one SnO6 octahedra, corners with three equivalent AlO4 tetrahedra, and edges with two equivalent SnO6 octahedra. The corner-sharing octahedral tilt angles are 51°. There are a spread of Sn–O bond distances ranging from 2.04–2.24 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ca2+ and two equivalent Al3+ atoms. In the second O2- site, O2- is bonded to two equivalent Ca2+ and two equivalent Sn4+ atoms to form distorted OCa2Sn2 trigonal pyramids that share corners with two equivalent OCaAlSn2 tetrahedra, corners with four OCa2Sn2 trigonal pyramids, edges with two equivalent OCaAlSn2 tetrahedra, and edges with two OCa2Sn2 trigonal pyramids. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+, one Al3+, and one Sn4+ atom. In the fourth O2- site, O2- is bonded to one Ca2+, one Al3+, and two equivalent Sn4+ atoms to form distorted OCaAlSn2 tetrahedra that share corners with two equivalent OCaAlSn2 tetrahedra, corners with three OCa2Sn2 trigonal pyramids, and edges with three OCa2Sn2 trigonal pyramids. In the fifth O2- site, O2- is bonded to two equivalent Ca2+ and two equivalent Sn4+ atoms to form distorted OCa2Sn2 trigonal pyramids that share corners with two equivalent OCaAlSn2 tetrahedra, corners with four equivalent OCa2Sn2 trigonal pyramids, edges with two equivalent OCaAlSn2 tetrahedra, and edges with two equivalent OCa2Sn2 trigonal pyramids.
DOI: 10.17188/1704422
title: Materials Data on MnV3Ni2(PO4)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: 10.17188/1704423
title: Materials Data on H5C2S2N3 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: 10.17188/1704424
title: Materials Data on RbScBr3 by Materials Project

description: RbScBr3 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Rb1+ is bonded to twelve equivalent Br1- atoms to form RbBr12 cuboctahedra that share corners with six equivalent RbBr12 cuboctahedra, corners with six equivalent ScBr6 octahedra, faces with eight equivalent RbBr12 cuboctahedra, and faces with six equivalent ScBr6 octahedra. The corner-sharing octahedral tilt angles are 19°. There are six shorter (3.85 Å) and six longer (3.95 Å) Rb–Br bond lengths. Sc2+ is bonded to six equivalent Br1- atoms to form ScBr6 octahedra that share corners with six equivalent RbBr12 cuboctahedra, faces with six equivalent RbBr12 cuboctahedra, and faces with two equivalent ScBr6 octahedra. All Sc–Br bond lengths are 2.76 Å. Br1- is bonded in a 6-coordinate geometry to four equivalent Rb1+ and two equivalent Sc2+ atoms.
DOI: 10.17188/1704425
title: Materials Data on GaSn3 by Materials Project

description: GaSn3 is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ga is bonded in a body-centered cubic geometry to eight equivalent Sn atoms. All Ga–Sn bond lengths are 3.21 Å. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded in a body-centered cubic geometry to four equivalent Ga and four equivalent Sn atoms. All Sn–Sn bond lengths are 3.21 Å. In the second Sn site, Sn is bonded in a body-centered cubic geometry to eight equivalent Sn atoms.
DOI: 10.17188/1704427
title: Materials Data on Ni3Te4 by Materials Project

description: Ni3Te4 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Ni+2.67+ sites. In the first Ni+2.67+ site, Ni+2.67+ is bonded to six Te2- atoms to form a mixture of edge, face, and corner-sharing NiTe6 octahedra. The corner-sharing octahedra tilt angles range from 52–55°. There are a spread of Ni–Te bond distances ranging from 2.65–2.69 Å. In the second Ni+2.67+ site, Ni+2.67+ is bonded to six Te2- atoms to form a mixture of edge, face, and corner-sharing NiTe6 octahedra. The corner-sharing octahedra tilt angles range from 52–55°. There are a spread of Ni–Te bond distances ranging from 2.58–2.68 Å. There are two inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 4-coordinate geometry to four Ni+2.67+ atoms. In the second Te2- site, Te2- is bonded in a 5-coordinate geometry to five Ni+2.67+ atoms.
DOI: 10.17188/1704428
title: Materials Data on Ca2CoSi4NiO12 by Materials Project

description: Ca2CoNiSi4O12 is Esseneite-derived structured and crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.34–2.78 Å. In the second Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.34–2.78 Å. Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six SiO4 tetrahedra and edges with two equivalent NiO6 octahedra. There are a spread of Co–O bond distances ranging from 2.08–2.16 Å. Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six SiO4 tetrahedra and edges with two equivalent CoO6 octahedra. There are a spread of Ni–O bond distances ranging from 2.08–2.14 Å. There are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one NiO6 octahedra, corners with two equivalent CoO6 octahedra, and corners with two equivalent SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 35–58°. There are a spread of Si–O bond distances ranging from 1.61–1.70 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one CoO6 octahedra, corners with two equivalent NiO6 octahedra, and corners with two equivalent SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 35–59°. There are a spread of Si–O bond distances ranging from 1.61–1.70 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted T-shaped geometry to one Ca2+, one Co2+, and one Si4+ atom. In the second O2- site, O2- is bonded in a distorted T-shaped geometry to one Ca2+, one Ni2+, and one Si4+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, one Co2+, one Ni2+, and one Si4+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, one Co2+, one Ni2+, and one Si4+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two Ca2+ and two Si4+ atoms. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to two Ca2+ and two Si4+ atoms.
DOI: 10.17188/1704429
title: Materials Data on LiMnF5 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: 10.17188/1704430
title: Materials Data on Mg2Ti3VS8 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: 10.17188/1704431
title: Materials Data on Pr3Sc by Materials Project

description: Pr3Sc is beta Cu3Ti-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Pr sites. In the first Pr site, Pr is bonded to eight Pr and four equivalent Sc atoms to form PrPr8Sc4 cuboctahedra that share corners with twelve equivalent PrPr8Sc4 cuboctahedra, edges with eight equivalent ScPr12 cuboctahedra, edges with sixteen PrPr8Sc4 cuboctahedra, faces with four equivalent ScPr12 cuboctahedra, and faces with fourteen PrPr8Sc4 cuboctahedra. All Pr–Pr bond lengths are 3.63 Å. All Pr–Sc bond lengths are 3.63 Å. In the second Pr site, Pr is bonded to eight equivalent Pr and four equivalent Sc atoms to form PrPr8Sc4 cuboctahedra that share corners with four equivalent PrPr8Sc4 cuboctahedra, corners with eight equivalent ScPr12 cuboctahedra, edges with twenty-four PrPr8Sc4 cuboctahedra, faces with six equivalent ScPr12 cuboctahedra, and faces with twelve PrPr8Sc4 cuboctahedra. All Pr–Sc bond lengths are 3.63 Å. Sc is bonded to twelve Pr atoms to form ScPr12 cuboctahedra that share corners with four equivalent ScPr12 cuboctahedra, corners with eight equivalent PrPr8Sc4 cuboctahedra, edges with eight equivalent ScPr12 cuboctahedra, edges with sixteen equivalent PrPr8Sc4 cuboctahedra, faces with four equivalent ScPr12 cuboctahedra, and faces with fourteen PrPr8Sc4 cuboctahedra.
DOI: 10.17188/1704433
title: Materials Data on U(GeRh)2 by Materials Project

description: URh2Ge2 crystallizes in the tetragonal P4mm space group. The structure is three-dimensional. there are two inequivalent U sites. In the first U site, U is bonded in a 6-coordinate geometry to six Rh atoms. There are a spread of U–Rh bond distances ranging from 2.25–2.91 Å. In the second U site, U is bonded in a 10-coordinate geometry to four equivalent Rh and six Ge atoms. All U–Rh bond lengths are 2.82 Å. There are a spread of U–Ge bond distances ranging from 2.64–2.88 Å. There are three inequivalent Rh sites. In the first Rh site, Rh is bonded in a distorted single-bond geometry to one U, four equivalent Rh, and four equivalent Ge atoms. All Rh–Rh bond lengths are 2.75 Å. All Rh–Ge bond lengths are 2.96 Å. In the second Rh site, Rh is bonded in a distorted single-bond geometry to one U and four equivalent Ge atoms. All Rh–Ge bond lengths are 2.81 Å. In the third Rh site, Rh is bonded in a 9-coordinate geometry to four U, two equivalent Rh, and three Ge atoms. There are one shorter (2.66 Å) and two longer (2.87 Å) Rh–Ge bond lengths. There are three inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to two equivalent U, five Rh, and two equivalent Ge atoms. Both Ge–Ge bond lengths are 2.80 Å. In the second Ge site, Ge is bonded in a 6-coordinate geometry to one U, four equivalent Rh, and one Ge atom. The Ge–Ge bond length is 2.32 Å. In the third Ge site, Ge is bonded in a 2-coordinate geometry to one U and five Ge atoms.
DOI: 10.17188/1704434
title: Materials Data on VF4 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: 10.17188/1704435
title: Materials Data on CuSi(HO2)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: 10.17188/1704436
title: Materials Data on LiMn2(BO3)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