cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1276667
title: Materials Data on Li2Mo4O13 (SG: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: 10.17188/1276668
title: Materials Data on Ag4Mo2Se3O16 (SG:57) 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: 10.17188/1276670
title: Materials Data on MoSO6 (SG:15) 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: 10.17188/1276671
title: Materials Data on Pr5Ti4FeO17 (SG:14) 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: 10.17188/1276672
title: Materials Data on Li11La12Fe3O28 (SG:127) 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: 10.17188/1276673
title: Materials Data on LaMo2O5 (SG:186) 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: 10.17188/1276675
title: Materials Data on Rb2MgP2WO10 (SG:61) 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: 10.17188/1276676
title: Materials Data on BaCuSn2 by Materials Project

description: BaCuSn2 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Ba is bonded in a 4-coordinate geometry to four equivalent Cu and ten Sn atoms. All Ba–Cu bond lengths are 3.65 Å. There are a spread of Ba–Sn bond distances ranging from 3.61–3.84 Å. Cu is bonded in a 9-coordinate geometry to four equivalent Ba and five Sn atoms. There are a spread of Cu–Sn bond distances ranging from 2.66–2.80 Å. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded in a 9-coordinate geometry to six equivalent Ba, one Cu, and two equivalent Sn atoms. Both Sn–Sn bond lengths are 2.90 Å. In the second Sn site, Sn is bonded in a 12-coordinate geometry to four equivalent Ba and four equivalent Cu atoms.
DOI: 10.17188/1276677
title: Materials Data on Ce10S14O by Materials Project

description: Ce10S14O crystallizes in the tetragonal I4_1/acd space group. The structure is three-dimensional. there are three inequivalent Ce3+ sites. In the first Ce3+ site, Ce3+ is bonded in a 7-coordinate geometry to eight S2- atoms. There are a spread of Ce–S bond distances ranging from 2.81–3.41 Å. In the second Ce3+ site, Ce3+ is bonded in a 1-coordinate geometry to seven S2- and one O2- atom. There are a spread of Ce–S bond distances ranging from 2.78–3.38 Å. The Ce–O bond length is 2.41 Å. In the third Ce3+ site, Ce3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Ce–S bond distances ranging from 2.85–3.04 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 6-coordinate geometry to six Ce3+ atoms. In the second S2- site, S2- is bonded to five Ce3+ atoms to form distorted SCe5 trigonal bipyramids that share corners with three equivalent SCe6 octahedra, corners with two equivalent OCe4 tetrahedra, a cornercorner with one SCe5 trigonal bipyramid, edges with two equivalent SCe5 trigonal bipyramids, and a faceface with one SCe6 octahedra. The corner-sharing octahedra tilt angles range from 39–56°. In the third S2- site, S2- is bonded to six Ce3+ atoms to form SCe6 octahedra that share corners with two equivalent SCe6 octahedra, corners with two equivalent OCe4 tetrahedra, corners with six equivalent SCe5 trigonal bipyramids, and faces with two equivalent SCe5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 52°. In the fourth S2- site, S2- is bonded in a 4-coordinate geometry to five Ce3+ atoms. O2- is bonded to four equivalent Ce3+ atoms to form OCe4 tetrahedra that share corners with four equivalent SCe6 octahedra and corners with eight equivalent SCe5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 43°.
DOI: 10.17188/1276679
title: Materials Data on K2Mo7O20 (SG:57) 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: 10.17188/1276680
title: Materials Data on Na3LaV2O8 (SG:29) 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: 10.17188/1276681
title: Materials Data on P4S9 by Materials Project

description: P4S9 is BC8 structured and crystallizes in the cubic Ia-3 space group. The structure is zero-dimensional and consists of sixteen P4S9 clusters. there are two inequivalent P+4.50+ sites. In the first P+4.50+ site, P+4.50+ is bonded to four S2- atoms to form corner-sharing PS4 tetrahedra. There are a spread of P–S bond distances ranging from 1.92–2.12 Å. In the second P+4.50+ site, P+4.50+ is bonded in a trigonal non-coplanar geometry to three equivalent S2- atoms. All P–S bond lengths are 2.13 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a single-bond geometry to one P+4.50+ atom. In the second S2- site, S2- is bonded in a water-like geometry to two equivalent P+4.50+ atoms. In the third S2- site, S2- is bonded in a water-like geometry to two P+4.50+ atoms.
DOI: 10.17188/1276682
title: Materials Data on VP2NCl10O (SG:61) 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: 10.17188/1276683
title: Materials Data on Li2U5MoO19 (SG:14) 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: 10.17188/1276684
title: Materials Data on Cr3(PO4)2 (SG:19) 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: 10.17188/1276685
title: Materials Data on Eu3BeO5 by Materials Project

description: BeEu3O5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Be2+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Be–O bond distances ranging from 1.61–1.69 Å. There are three inequivalent Eu+2.67+ sites. In the first Eu+2.67+ site, Eu+2.67+ is bonded in a 7-coordinate geometry to eight O2- atoms. There are a spread of Eu–O bond distances ranging from 2.36–2.93 Å. In the second Eu+2.67+ site, Eu+2.67+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Eu–O bond distances ranging from 2.50–2.80 Å. In the third Eu+2.67+ site, Eu+2.67+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Eu–O bond distances ranging from 2.49–2.79 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one Be2+ and five Eu+2.67+ atoms. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Be2+ and five Eu+2.67+ atoms. In the third O2- site, O2- is bonded in a 6-coordinate geometry to six Eu+2.67+ atoms. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one Be2+ and five Eu+2.67+ atoms. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Be2+ and five Eu+2.67+ atoms.
DOI: 10.17188/1276686
title: Materials Data on Ca4Al6WO16 (SG:41) 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: 10.17188/1276687
title: Materials Data on NaV3(FeO4)3 (SG:1) 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: 10.17188/1276688
title: Materials Data on Al2(MoO4)3 (SG:14) 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: 10.17188/1276689
title: Materials Data on Rb3Mo12PO40 by Materials Project

description: (Rb(MoO3)4)3PO4 crystallizes in the cubic Pn-3m space group. The structure is three-dimensional and consists of two phosphoric acid molecules and one Rb(MoO3)4 framework. In the Rb(MoO3)4 framework, Rb1+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Rb–O bond distances ranging from 3.21–3.41 Å. Mo6+ is bonded in a 5-coordinate geometry to five O2- atoms. There is one shorter (1.71 Å) and four longer (1.94 Å) Mo–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Rb1+ and two equivalent Mo6+ atoms. In the second O2- site, O2- is bonded in a single-bond geometry to one Rb1+ and one Mo6+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Rb1+ and two equivalent Mo6+ atoms.
DOI: 10.17188/1276690
title: Materials Data on K3V(PO4)2 (SG:14) 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: 10.17188/1276691
title: Materials Data on K2FeF5 (SG:33) 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: 10.17188/1276692
title: Materials Data on Zr(WO4)2 (SG:19) 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: 10.17188/1276693
title: Materials Data on Bi7Mo2(AsO8)3 (SG:60) 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: 10.17188/1276694
title: Materials Data on W8O21 (SG:55) 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: 10.17188/1276695
title: Materials Data on KMo2(PO4)3 (SG:62) 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: 10.17188/1276696
title: Materials Data on K4V3S5O23 (SG:14) 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: 10.17188/1276698
title: Materials Data on Y10W2O21 (SG:60) 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: 10.17188/1276699
title: Materials Data on NaNi(PO3)3 (SG:54) 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: 10.17188/1276701
title: Materials Data on Fe3PtN by Materials Project

description: Fe3PtN is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Fe is bonded in a linear geometry to four equivalent Pt and two equivalent N atoms. All Fe–Pt bond lengths are 2.73 Å. Both Fe–N bond lengths are 1.93 Å. Pt is bonded to twelve equivalent Fe atoms to form PtFe12 cuboctahedra that share corners with twelve equivalent PtFe12 cuboctahedra, faces with six equivalent PtFe12 cuboctahedra, and faces with eight equivalent NFe6 octahedra. N is bonded to six equivalent Fe atoms to form NFe6 octahedra that share corners with six equivalent NFe6 octahedra and faces with eight equivalent PtFe12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1276702
title: Materials Data on CaMg2N2 by Materials Project

description: CaMg2N2 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Ca2+ is bonded to six equivalent N3- atoms to form CaN6 octahedra that share corners with twelve equivalent MgN4 tetrahedra, edges with six equivalent CaN6 octahedra, and edges with six equivalent MgN4 tetrahedra. All Ca–N bond lengths are 2.62 Å. Mg2+ is bonded to four equivalent N3- atoms to form MgN4 tetrahedra that share corners with six equivalent CaN6 octahedra, corners with six equivalent MgN4 tetrahedra, edges with three equivalent CaN6 octahedra, and edges with three equivalent MgN4 tetrahedra. The corner-sharing octahedra tilt angles range from 23–52°. There are three shorter (2.13 Å) and one longer (2.29 Å) Mg–N bond lengths. N3- is bonded in a 7-coordinate geometry to three equivalent Ca2+ and four equivalent Mg2+ atoms.
DOI: 10.17188/1276703
title: Materials Data on Sb2Te3MoC4(OF3)4 (SG:62) 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: 10.17188/1276704
title: Materials Data on K3P(W3O10)4 (SG:224) 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: 10.17188/1276705
title: Materials Data on CsCu2ICl2 by Materials Project

description: CsCu2Cl2I crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Cs1+ is bonded in a 6-coordinate geometry to six Cl1- atoms. There are a spread of Cs–Cl bond distances ranging from 3.51–3.60 Å. Cu1+ is bonded to two equivalent I1- and two Cl1- atoms to form a mixture of distorted edge and corner-sharing CuI2Cl2 tetrahedra. There are one shorter (2.67 Å) and one longer (2.68 Å) Cu–I bond lengths. Both Cu–Cl bond lengths are 2.38 Å. I1- is bonded in a 4-coordinate geometry to four equivalent Cu1+ atoms. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 5-coordinate geometry to three equivalent Cs1+ and two equivalent Cu1+ atoms. In the second Cl1- site, Cl1- is bonded in a 5-coordinate geometry to three equivalent Cs1+ and two equivalent Cu1+ atoms.
DOI: 10.17188/1276706
title: Materials Data on Th(MoO4)2 (SG:147) 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: 10.17188/1276707
title: Materials Data on Ca6Cu2Sn7 by Materials Project

description: Ca6Cu2Sn7 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent Ca sites. In the first Ca site, Ca is bonded in a 10-coordinate geometry to two equivalent Cu and eight Sn atoms. Both Ca–Cu bond lengths are 3.22 Å. There are a spread of Ca–Sn bond distances ranging from 3.32–3.51 Å. In the second Ca site, Ca is bonded in a 8-coordinate geometry to two equivalent Cu and six Sn atoms. Both Ca–Cu bond lengths are 3.18 Å. There are a spread of Ca–Sn bond distances ranging from 3.29–3.37 Å. In the third Ca site, Ca is bonded in a 7-coordinate geometry to seven Sn atoms. There are a spread of Ca–Sn bond distances ranging from 3.25–3.41 Å. Cu is bonded in a 9-coordinate geometry to four Ca and five Sn atoms. There are a spread of Cu–Sn bond distances ranging from 2.64–2.80 Å. There are four inequivalent Sn sites. In the first Sn site, Sn is bonded in a 8-coordinate geometry to five Ca and three equivalent Cu atoms. In the second Sn site, Sn is bonded in a 9-coordinate geometry to seven Ca, one Cu, and one Sn atom. The Sn–Sn bond length is 2.92 Å. In the third Sn site, Sn is bonded in a 9-coordinate geometry to seven Ca and two Sn atoms. The Sn–Sn bond length is 2.94 Å. In the fourth Sn site, Sn is bonded in a 6-coordinate geometry to four equivalent Ca and two equivalent Cu atoms.
DOI: 10.17188/1276708
title: Materials Data on Rb3P(W3O10)4 (SG:224) 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: 10.17188/1276710
title: Materials Data on CsHoZnTe3 by Materials Project

description: CsHoZnTe3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Cs1+ is bonded in a 8-coordinate geometry to eight Te2- atoms. There are a spread of Cs–Te bond distances ranging from 3.95–4.25 Å. Ho3+ is bonded to six Te2- atoms to form HoTe6 octahedra that share corners with two equivalent HoTe6 octahedra, edges with two equivalent HoTe6 octahedra, and edges with four equivalent ZnTe4 tetrahedra. The corner-sharing octahedral tilt angles are 38°. There are four shorter (3.09 Å) and two longer (3.10 Å) Ho–Te bond lengths. Zn2+ is bonded to four Te2- atoms to form ZnTe4 tetrahedra that share corners with two equivalent ZnTe4 tetrahedra and edges with four equivalent HoTe6 octahedra. There are two shorter (2.66 Å) and two longer (2.77 Å) Zn–Te bond lengths. There are two inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 6-coordinate geometry to two equivalent Cs1+, two equivalent Ho3+, and two equivalent Zn2+ atoms. In the second Te2- site, Te2- is bonded in a 6-coordinate geometry to three equivalent Cs1+, two equivalent Ho3+, and one Zn2+ atom.
DOI: 10.17188/1276711
title: Materials Data on Cs3Sb2Br9 by Materials Project

description: Cs3Sb2Br9 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded to twelve Br1- atoms to form CsBr12 cuboctahedra that share corners with twelve CsBr12 cuboctahedra, faces with six CsBr12 cuboctahedra, and faces with five equivalent SbBr6 octahedra. There are three shorter (3.97 Å) and nine longer (4.07 Å) Cs–Br bond lengths. In the second Cs1+ site, Cs1+ is bonded to twelve Br1- atoms to form CsBr12 cuboctahedra that share corners with twelve CsBr12 cuboctahedra, faces with six equivalent CsBr12 cuboctahedra, and faces with six equivalent SbBr6 octahedra. There are six shorter (4.07 Å) and six longer (4.13 Å) Cs–Br bond lengths. Sb3+ is bonded to six Br1- atoms to form SbBr6 octahedra that share corners with three equivalent SbBr6 octahedra and faces with eight CsBr12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are three shorter (2.69 Å) and three longer (2.99 Å) Sb–Br bond lengths. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a distorted single-bond geometry to four Cs1+ and one Sb3+ atom. In the second Br1- site, Br1- is bonded to four Cs1+ and two equivalent Sb3+ atoms to form a mixture of distorted face and corner-sharing BrCs4Sb2 octahedra. The corner-sharing octahedra tilt angles range from 0–60°.
DOI: 10.17188/1276712
title: Materials Data on Mn5Pb(SO4)6 (SG:147) 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: 10.17188/1276713
title: Materials Data on Fe3B7IO13 (SG:29) 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: 10.17188/1276714
title: Materials Data on La4Cu6(MoO4)9 (SG:161) 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