cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1273340
title: Materials Data on K2MoSeO6 by Materials Project

description: K2SeMoO6 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.74–3.34 Å. In the second K1+ site, K1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.76–3.32 Å. Mo6+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mo–O bond distances ranging from 1.77–2.40 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 1.68–1.78 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to three K1+ and one Se4+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to four K1+ and one Mo6+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+ and one Mo6+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent K1+, one Mo6+, and one Se4+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent K1+ and two equivalent Mo6+ atoms. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to three K1+, one Mo6+, and one Se4+ atom.
DOI: 10.17188/1273341
title: Materials Data on Ba2VP2O9 (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: 10.17188/1273342
title: Materials Data on VCuSe2O7 (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: 10.17188/1273343
title: Materials Data on CaFeSbAs2O7 (SG:88) 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: 10.17188/1273344
title: Materials Data on Li4Mo3O8 by Materials Project

description: Li4Mo3O8 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are five inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six LiO6 octahedra and edges with six equivalent MoO6 octahedra. The corner-sharing octahedral tilt angles are 9°. There are three shorter (2.13 Å) and three longer (2.14 Å) Li–O bond lengths. In the second Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are one shorter (1.93 Å) and three longer (2.11 Å) Li–O bond lengths. In the third Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are one shorter (1.95 Å) and three longer (2.10 Å) Li–O bond lengths. In the fourth Li1+ site, Li1+ is bonded to six equivalent O2- atoms to form LiO6 octahedra that share corners with six equivalent LiO6 octahedra and edges with six equivalent MoO6 octahedra. The corner-sharing octahedral tilt angles are 9°. All Li–O bond lengths are 2.29 Å. In the fifth Li1+ site, Li1+ is bonded to six equivalent O2- atoms to form LiO6 octahedra that share corners with six equivalent LiO6 octahedra and edges with six equivalent MoO6 octahedra. The corner-sharing octahedral tilt angles are 9°. All Li–O bond lengths are 2.29 Å. Mo4+ is bonded to six O2- atoms to form MoO6 octahedra that share edges with four LiO6 octahedra and edges with four equivalent MoO6 octahedra. There are two shorter (2.08 Å) and four longer (2.09 Å) Mo–O bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to three Li1+ and two equivalent Mo4+ atoms to form OLi3Mo2 square pyramids that share corners with six OLi3Mo2 square pyramids, corners with three equivalent OLiMo3 trigonal pyramids, edges with six OLi3Mo2 square pyramids, and an edgeedge with one OLiMo3 trigonal pyramid. In the second O2- site, O2- is bonded to three Li1+ and two equivalent Mo4+ atoms to form OLi3Mo2 square pyramids that share corners with six OLi3Mo2 square pyramids, corners with three equivalent OLiMo3 trigonal pyramids, edges with six OLi3Mo2 square pyramids, and an edgeedge with one OLiMo3 trigonal pyramid. In the third O2- site, O2- is bonded to one Li1+ and three equivalent Mo4+ atoms to form distorted OLiMo3 trigonal pyramids that share corners with nine equivalent OLi3Mo2 square pyramids, corners with three equivalent OLiMo3 trigonal pyramids, and edges with three equivalent OLi3Mo2 square pyramids. In the fourth O2- site, O2- is bonded to one Li1+ and three equivalent Mo4+ atoms to form distorted OLiMo3 trigonal pyramids that share corners with nine equivalent OLi3Mo2 square pyramids, corners with three equivalent OLiMo3 trigonal pyramids, and edges with three equivalent OLi3Mo2 square pyramids.
DOI: 10.17188/1273345
title: Materials Data on Ba2MnSi2ClO7 (SG:100) 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: 10.17188/1273346
title: Materials Data on Na2CaVP2O9 (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: 10.17188/1273347
title: Materials Data on Nd2Mo(SeO5)2 (SG: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: 10.17188/1273348
title: Materials Data on Cs3Mo4P3O16 (SG:215) 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: 10.17188/1273349
title: Materials Data on K2Cr2HgCl2O7 (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: 10.17188/1273350
title: Materials Data on Ba2Mn2Bi2O (SG:194) 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: 10.17188/1273351
title: Materials Data on Na5Er(MoO4)4 (SG:88) 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: 10.17188/1273352
title: Materials Data on WO3 by Materials Project

description: WO3 is High-temperature superconductor-like structured and crystallizes in the orthorhombic Pbcm space group. The structure is three-dimensional. W6+ is bonded to six O2- atoms to form corner-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. There are a spread of W–O bond distances ranging from 1.85–2.03 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to two equivalent W6+ atoms. In the second O2- site, O2- is bonded in a linear geometry to two equivalent W6+ atoms. In the third O2- site, O2- is bonded in a linear geometry to two equivalent W6+ atoms.
DOI: 10.17188/1273353
title: Materials Data on TmFeO3 (SG:185) 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: 10.17188/1273354
title: Materials Data on NiAs2S6(NF3)6 (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: 10.17188/1273355
title: Materials Data on RbDy(WO4)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: 10.17188/1273356
title: Materials Data on FeF3 (SG:227) 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: 10.17188/1273357
title: Materials Data on Na2MnPO4F (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: 10.17188/1273358
title: Materials Data on Ba2Eu2ZnPtO8 by Materials Project

description: Ba2Eu2PtZnO8 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Ba–O bond distances ranging from 2.83–3.38 Å. In the second Ba2+ site, Ba2+ is bonded in a 11-coordinate geometry to eleven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.67–3.34 Å. There are two inequivalent Eu3+ sites. In the first Eu3+ site, Eu3+ is bonded to seven O2- atoms to form distorted EuO7 pentagonal bipyramids that share corners with two equivalent PtO6 octahedra, a cornercorner with one EuO7 pentagonal bipyramid, edges with three equivalent EuO7 pentagonal bipyramids, edges with two equivalent ZnO5 trigonal bipyramids, and a faceface with one PtO6 octahedra. The corner-sharing octahedral tilt angles are 9°. There are a spread of Eu–O bond distances ranging from 2.35–2.46 Å. In the second Eu3+ site, Eu3+ is bonded to seven O2- atoms to form distorted EuO7 pentagonal bipyramids that share a cornercorner with one EuO7 pentagonal bipyramid, corners with two equivalent ZnO5 trigonal bipyramids, edges with five EuO7 pentagonal bipyramids, an edgeedge with one ZnO5 trigonal bipyramid, and a faceface with one PtO6 octahedra. There are a spread of Eu–O bond distances ranging from 2.35–2.50 Å. Pt4+ is bonded to six O2- atoms to form PtO6 octahedra that share corners with two equivalent EuO7 pentagonal bipyramids, corners with three equivalent ZnO5 trigonal bipyramids, and faces with two EuO7 pentagonal bipyramids. There are a spread of Pt–O bond distances ranging from 2.03–2.07 Å. Zn2+ is bonded to five O2- atoms to form distorted ZnO5 trigonal bipyramids that share corners with three equivalent PtO6 octahedra, corners with two equivalent EuO7 pentagonal bipyramids, and edges with three EuO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 1–18°. There are a spread of Zn–O bond distances ranging from 1.98–2.16 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to four Ba2+, one Pt4+, and one Zn2+ atom. In the second O2- site, O2- is bonded in a 6-coordinate geometry to three Ba2+, two Eu3+, and one Pt4+ atom. In the third O2- site, O2- is bonded to three Ba2+, two Eu3+, and one Pt4+ atom to form distorted OBa3Eu2Pt octahedra that share corners with eight OBa3Eu2Pt octahedra and faces with two equivalent OBa3EuZnPt octahedra. The corner-sharing octahedra tilt angles range from 3–62°. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Ba2+, three Eu3+, and one Zn2+ atom. In the fifth O2- site, O2- is bonded to three Ba2+, one Eu3+, one Pt4+, and one Zn2+ atom to form distorted OBa3EuZnPt octahedra that share corners with five OBa3Eu2Pt octahedra, an edgeedge with one OBa3EuZnPt octahedra, and faces with three OBa3Eu2Pt octahedra. The corner-sharing octahedra tilt angles range from 54–64°.
DOI: 10.17188/1273359
title: Materials Data on Nd3MoO7 (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: 10.17188/1273361
title: Materials Data on SnS8(N2Cl)4 by Materials Project

description: SnCl4(NS)8 crystallizes in the orthorhombic Pca2_1 space group. The structure is zero-dimensional and consists of eight 1,3,5,7,2,4,6,8-tetrathiatetrazocane molecules and four tin tetrachloride molecules.
DOI: 10.17188/1273362
title: Materials Data on Sr2UFeO6 (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: 10.17188/1273363
title: Materials Data on RbCrClO3 (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: 10.17188/1273366
title: Materials Data on K2WC2O9 (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: 10.17188/1273367
title: Materials Data on VPbClO3 (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: 10.17188/1273368
title: Materials Data on Te4W(OF4)5 (SG: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: 10.17188/1273369
title: Materials Data on Na2MnP2O7 (SG: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: 10.17188/1273370
title: Materials Data on Na2DyMoPO8 (SG:73) 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: 10.17188/1273371
title: Materials Data on KFeO2 (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: 10.17188/1273372
title: Materials Data on Na3Fe2(AsO4)3 (SG:230) 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: 10.17188/1273373
title: Materials Data on BaVClO3 (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: 10.17188/1273374
title: Materials Data on RbLiMoO4 (SG:9) 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: 10.17188/1273375
title: Materials Data on KEu(MoO4)2 by Materials Project

description: KEu(MoO4)2 is Zircon-derived structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. K1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.69–2.99 Å. Eu3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Eu–O bond distances ranging from 2.39–2.59 Å. There are two inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Mo–O bond distances ranging from 1.76–1.88 Å. In the second Mo6+ site, Mo6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Mo–O bond distances ranging from 1.76–1.85 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Eu3+ and one Mo6+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Eu3+ and one Mo6+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Eu3+ and one Mo6+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one Eu3+, and one Mo6+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent K1+ and one Mo6+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent K1+ and one Mo6+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one K1+, one Eu3+, and one Mo6+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+ and one Mo6+ atom.
DOI: 10.17188/1273376
title: Materials Data on Ca3Fe2Cl2O5 (SG:139) 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: 10.17188/1273377
title: Materials Data on Sr2MnMoO6 (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: 10.17188/1273378
title: Materials Data on Ba2Mn3(SeO3)6 (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