cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1273565
title: Materials Data on LiCr3O8 (SG:12) 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: 10.17188/1273566
title: Materials Data on Sr9LuV7O28 (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
DOI: 10.17188/1273567
title: Materials Data on YSbMo2O9 (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: 10.17188/1273568
title: Materials Data on KNiAsO4 (SG:148) 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: 10.17188/1273569
title: Materials Data on K4V5CdClO15 (SG:75) 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: 10.17188/1273570
title: Materials Data on VCdO3 by Materials Project

description: CdVO3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. V4+ is bonded to five O2- atoms to form distorted VO5 trigonal bipyramids that share corners with four equivalent CdO6 octahedra, corners with two equivalent VO5 trigonal bipyramids, edges with two equivalent CdO6 octahedra, and edges with two equivalent VO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 51–67°. There are a spread of V–O bond distances ranging from 1.71–2.01 Å. Cd2+ is bonded to six O2- atoms to form distorted CdO6 octahedra that share corners with four equivalent CdO6 octahedra, corners with four equivalent VO5 trigonal bipyramids, edges with two equivalent CdO6 octahedra, and edges with two equivalent VO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 66°. There are a spread of Cd–O bond distances ranging from 2.25–2.53 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to one V4+ and three equivalent Cd2+ atoms to form corner-sharing OVCd3 tetrahedra. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one V4+ and two equivalent Cd2+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to three equivalent V4+ and one Cd2+ atom.
DOI: 10.17188/1273571
title: Materials Data on K4Th(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: 10.17188/1273572
title: Materials Data on Bi2Te2WO10 (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: 10.17188/1273573
title: Materials Data on KMoP2O7 (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: 10.17188/1273574
title: Materials Data on LiV(IO4)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: 10.17188/1273575
title: Materials Data on Mn(IO3)2 (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: 10.17188/1273576
title: Materials Data on Cr(PO3)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: 10.17188/1273577
title: Materials Data on MnB4O7 (SG:63) 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: 10.17188/1273578
title: Materials Data on CaMn4(SiO3)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: 10.17188/1273579
title: Materials Data on MnCdF5 (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: 10.17188/1273580
title: Materials Data on RbCr2BiO8 (SG:52) 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: 10.17188/1273581
title: Materials Data on VTeO4 (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: 10.17188/1273582
title: Materials Data on Na2TiFe5(Si3O10)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: 10.17188/1273583
title: Materials Data on TbMoO4F (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: 10.17188/1273584
title: Materials Data on Na2Fe3(PO4)3 (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: 10.17188/1273585
title: Materials Data on RbV3Cd3O11 (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: 10.17188/1273588
title: Materials Data on KNa3WO5 by Materials Project

description: KNa3WO5 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. K1+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.89–3.01 Å. There are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to five O2- atoms to form distorted NaO5 trigonal bipyramids that share a cornercorner with one WO5 trigonal bipyramid, corners with five NaO5 trigonal bipyramids, edges with two equivalent WO5 trigonal bipyramids, and edges with four NaO5 trigonal bipyramids. There are a spread of Na–O bond distances ranging from 2.30–2.40 Å. In the second Na1+ site, Na1+ is bonded to five O2- atoms to form NaO5 trigonal bipyramids that share corners with two equivalent NaO5 trigonal bipyramids, corners with five equivalent WO5 trigonal bipyramids, and edges with four equivalent NaO5 trigonal bipyramids. There are a spread of Na–O bond distances ranging from 2.32–2.69 Å. W6+ is bonded to five O2- atoms to form WO5 trigonal bipyramids that share corners with seven NaO5 trigonal bipyramids and edges with four equivalent NaO5 trigonal bipyramids. There are a spread of W–O bond distances ranging from 1.86–1.94 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to four equivalent K1+, one Na1+, and one W6+ atom. In the second O2- site, O2- is bonded to four Na1+ and one W6+ atom to form a mixture of distorted edge and corner-sharing ONa4W trigonal bipyramids. In the third O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent K1+, three Na1+, and one W6+ atom. In the fourth O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent K1+, three Na1+, and one W6+ atom.
DOI: 10.17188/1273589
title: Materials Data on KMo2P3O13 (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: 10.17188/1273590
title: Materials Data on Mn(PO3)3 (SG:56) 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: 10.17188/1273591
title: Materials Data on P2W2O11 (SG:58) 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: 10.17188/1273592
title: Materials Data on Cr2(Hg2O3)3 (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: 10.17188/1273593
title: Materials Data on Ag6Mo2ClO7F3 (SG:156) 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: 10.17188/1273594
title: Materials Data on Fe3B7ClO13 (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
DOI: 10.17188/1273595
title: Materials Data on Lu2WO6 (SG:13) 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: 10.17188/1273596
title: Materials Data on KMoPClO5 (SG:129) 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: 10.17188/1273597
title: Materials Data on VZnSe2O7 (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: 10.17188/1273598
title: Materials Data on V2Ni(PO5)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: 10.17188/1273599
title: Materials Data on Ca19Ag8N7 by Materials Project

description: Ca19Ag8N7 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are three inequivalent Ca sites. In the first Ca site, Ca is bonded in a distorted L-shaped geometry to four equivalent Ag and two equivalent N atoms. All Ca–Ag bond lengths are 3.47 Å. Both Ca–N bond lengths are 2.41 Å. In the second Ca site, Ca is bonded in an octahedral geometry to six equivalent N atoms. All Ca–N bond lengths are 2.54 Å. In the third Ca site, Ca is bonded in a linear geometry to four equivalent Ag and two N atoms. All Ca–Ag bond lengths are 3.64 Å. There are one shorter (2.35 Å) and one longer (2.41 Å) Ca–N bond lengths. Ag is bonded to nine Ca and three equivalent Ag atoms to form AgCa9Ag3 cuboctahedra that share corners with three equivalent AgCa9Ag3 cuboctahedra, corners with six equivalent NCa6 octahedra, edges with three equivalent AgCa9Ag3 cuboctahedra, faces with six equivalent AgCa9Ag3 cuboctahedra, and faces with four NCa6 octahedra. The corner-sharing octahedral tilt angles are 48°. All Ag–Ag bond lengths are 3.05 Å. There are two inequivalent N sites. In the first N site, N is bonded to six equivalent Ca atoms to form NCa6 octahedra that share corners with six equivalent NCa6 octahedra and faces with eight equivalent AgCa9Ag3 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. In the second N site, N is bonded to six Ca atoms to form NCa6 octahedra that share corners with eight equivalent AgCa9Ag3 cuboctahedra, corners with two NCa6 octahedra, edges with four equivalent NCa6 octahedra, and faces with four equivalent AgCa9Ag3 cuboctahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1273600
title: Materials Data on Li2Ni(WO4)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: 10.17188/1273601
title: Materials Data on Te3W2Se4(Cl4O)2 (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: 10.17188/1273602
title: Materials Data on Hg2MoO4 by Materials Project

description: Hg2MoO4 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Mo4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mo–O bond distances ranging from 1.77–2.32 Å. Hg2+ is bonded in a 1-coordinate geometry to three O2- atoms. There are one shorter (2.20 Å) and two longer (2.65 Å) Hg–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Mo4+ and two equivalent Hg2+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Mo4+ and one Hg2+ atom.
DOI: 10.17188/1273603
title: Materials Data on Sr2UMnO6 (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: 10.17188/1273604
title: Materials Data on Er3Fe5O12 (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: 10.17188/1273605
title: Materials Data on Ba3Na2Cr4F20 (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: 10.17188/1273606
title: Materials Data on K4Mn(MoO4)3 (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: 10.17188/1273607
title: Materials Data on NaCaVO4 (SG:63) 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: 10.17188/1273608
title: Materials Data on K2BiMoPO8 (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: 10.17188/1273609
title: Materials Data on BaFe2P2O7F2 (SG:59) 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: 10.17188/1273610
title: Materials Data on Cr2PBrO4 (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: 10.17188/1273611
title: Materials Data on CrP2Pb5O13 (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: 10.17188/1273612
title: Materials Data on K2Th(MoO4)3 (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: 10.17188/1273613
title: Materials Data on TlCu2P2O7 by Materials Project

description: Cu2TlP2O7 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. there are two inequivalent Cu+1.50+ sites. In the first Cu+1.50+ site, Cu+1.50+ is bonded in a distorted T-shaped geometry to one Tl1+ and three O2- atoms. The Cu–Tl bond length is 3.24 Å. There are two shorter (1.85 Å) and one longer (2.57 Å) Cu–O bond lengths. In the second Cu+1.50+ site, Cu+1.50+ is bonded to five O2- atoms to form CuO5 square pyramids that share corners with five PO4 tetrahedra. There are a spread of Cu–O bond distances ranging from 1.97–2.59 Å. Tl1+ is bonded in a 3-coordinate geometry to one Cu+1.50+ and nine O2- atoms. There are a spread of Tl–O bond distances ranging from 2.76–3.57 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent CuO5 square pyramids and a cornercorner with one PO4 tetrahedra. There is three shorter (1.54 Å) and one longer (1.63 Å) P–O bond length. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent CuO5 square pyramids and a cornercorner with one PO4 tetrahedra. There is three shorter (1.54 Å) and one longer (1.62 Å) P–O bond length. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two Cu+1.50+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cu+1.50+, two equivalent Tl1+, and one P5+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Cu+1.50+, one Tl1+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one Tl1+ and two P5+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Cu+1.50+, one Tl1+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cu+1.50+, three equivalent Tl1+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to two Cu+1.50+, one Tl1+, and one P5+ atom.
DOI: 10.17188/1273614
title: Materials Data on P2W2O11 (SG:11) 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: 10.17188/1273615
title: Materials Data on Zn3Fe2(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