cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1320408
title: Materials Data on Ba2Ca2Tl2Fe3O10 (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: 10.17188/1320409
title: Materials Data on SrP2WO8 (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: 10.17188/1320410
title: Materials Data on Mg2Co3O8 by Materials Project

description: Mg2Co3O8 is beta indium sulfide-derived structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Mg2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mg–O bond distances ranging from 2.06–2.17 Å. There are two inequivalent Co4+ sites. In the first Co4+ site, Co4+ is bonded to six O2- atoms to form edge-sharing CoO6 octahedra. There is four shorter (1.86 Å) and two longer (1.91 Å) Co–O bond length. In the second Co4+ site, Co4+ is bonded to six O2- atoms to form edge-sharing CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.82–1.93 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mg2+ and two equivalent Co4+ atoms. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Mg2+ and three Co4+ atoms. In the third O2- site, O2- is bonded to two equivalent Mg2+ and two Co4+ atoms to form a mixture of distorted edge and corner-sharing OMg2Co2 trigonal pyramids.
DOI: 10.17188/1320411
title: Materials Data on Sr2GaMo2O7 (SG:46) 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: 10.17188/1320412
title: Materials Data on Ba2Tl2Co3O10 (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: 10.17188/1320413
title: Materials Data on SrFe(PO4)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: 10.17188/1320414
title: Materials Data on Cr5(TeO6)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: 10.17188/1320415
title: Materials Data on Mg4Co5(TeO6)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: 10.17188/1320416
title: Materials Data on Mg4Ni5(TeO6)3 by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1320417
title: Materials Data on Ba2Mg2Tl2Co3O10 (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: 10.17188/1320419
title: Materials Data on Ba2Tl2Zn2Co3O10 (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: 10.17188/1320420
title: Materials Data on Ba2Ca2Mn3Tl2O10 (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: 10.17188/1320421
title: Materials Data on Ba2Mg2Tl2Ni3O10 (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: 10.17188/1320422
title: Materials Data on CaTiPO5 (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: 10.17188/1320423
title: Materials Data on SrCaFe(PO4)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: 10.17188/1320424
title: Materials Data on Ba2Mg2Mn3Tl2O10 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: 10.17188/1320425
title: Materials Data on Sr2AlCu2BiO7 (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: 10.17188/1320426
title: Materials Data on Ba2Mn3Tl2Zn2O10 (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: 10.17188/1320427
title: Materials Data on Ba2Tl2Zn2Fe3O10 (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: 10.17188/1320428
title: Materials Data on Ba2Mg2Tl2W3O10 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: 10.17188/1320429
title: Materials Data on Ba2Ca2Tl2Ni3O10 (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: 10.17188/1320430
title: Materials Data on Ba2Tl2Zn2Ni3O10 (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: 10.17188/1320431
title: Materials Data on Ba2Tl2Cr3O10 (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: 10.17188/1320432
title: Materials Data on Zn4Co5(TeO6)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: 10.17188/1320433
title: Materials Data on Ba2Tl2Fe3O10 (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: 10.17188/1320434
title: Materials Data on Zn4Ni5(TeO6)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: 10.17188/1320435
title: Materials Data on Te3Mo5O18 (SG:5) 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: 10.17188/1320436
title: Materials Data on Zn4Cr5(TeO6)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: 10.17188/1320437
title: Materials Data on Mg4V5(TeO6)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: 10.17188/1320438
title: Materials Data on Mg4Cr5(TeO6)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: 10.17188/1320439
title: Materials Data on ZnMoF5 by Materials Project

description: MoZnF5 crystallizes in the triclinic P1 space group. The structure is two-dimensional and consists of one MoZnF5 sheet oriented in the (-1, 0, 1) direction. there are two inequivalent Mo3+ sites. In the first Mo3+ site, Mo3+ is bonded in a 6-coordinate geometry to six F1- atoms. There are a spread of Mo–F bond distances ranging from 2.17–2.43 Å. In the second Mo3+ site, Mo3+ is bonded in a 4-coordinate geometry to four F1- atoms. There are a spread of Mo–F bond distances ranging from 1.76–2.19 Å. There are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded in a 1-coordinate geometry to five F1- atoms. There are a spread of Zn–F bond distances ranging from 1.54–2.63 Å. In the second Zn2+ site, Zn2+ is bonded in a 1-coordinate geometry to five F1- atoms. There are a spread of Zn–F bond distances ranging from 1.55–2.60 Å. There are ten inequivalent F1- sites. In the first F1- site, F1- is bonded in a 1-coordinate geometry to one Mo3+ and one Zn2+ atom. In the second F1- site, F1- is bonded in a 1-coordinate geometry to one Mo3+ and one Zn2+ atom. In the third F1- site, F1- is bonded in a distorted linear geometry to one Mo3+ and one Zn2+ atom. In the fourth F1- site, F1- is bonded in a 1-coordinate geometry to one Mo3+ and one Zn2+ atom. In the fifth F1- site, F1- is bonded in a 5-coordinate geometry to one Mo3+ and one Zn2+ atom. In the sixth F1- site, F1- is bonded in a water-like geometry to one Mo3+ and one Zn2+ atom. In the seventh F1- site, F1- is bonded in a 5-coordinate geometry to one Mo3+ and one Zn2+ atom. In the eighth F1- site, F1- is bonded in a water-like geometry to one Mo3+ and one Zn2+ atom. In the ninth F1- site, F1- is bonded in a distorted single-bond geometry to one Mo3+ and one Zn2+ atom. In the tenth F1- site, F1- is bonded in a distorted linear geometry to one Mo3+ and one Zn2+ atom.
DOI: 10.17188/1320440
title: Materials Data on Zn(MoO2)4 (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: 10.17188/1320442
title: Materials Data on V5Zn4(TeO6)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: 10.17188/1320443
title: Materials Data on MgTiSiO5 (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: 10.17188/1320444
title: Materials Data on Ba2Mg2Tl2Fe3O10 (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: 10.17188/1320445
title: Materials Data on MgTiPO5 (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: 10.17188/1320446
title: Materials Data on Ni5(TeO6)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: 10.17188/1320447
title: Materials Data on Mg4Fe5(TeO6)3 (SG:5) 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: 10.17188/1320448
title: Materials Data on MgCuF4 (SG:140) 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: 10.17188/1320449
title: Materials Data on Ba2Ca2Tl2W3O10 (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: 10.17188/1320450
title: Materials Data on Sr2YGaCo2O7 (SG:8) by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1320451
title: Materials Data on Zn(WO2)4 (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: 10.17188/1320452
title: Materials Data on Sr2AlCr2GaO7 (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: 10.17188/1320453
title: Materials Data on Te3W5O18 (SG:5) 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: 10.17188/1320454
title: Materials Data on Ca4Co5(TeO6)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: 10.17188/1320455
title: Materials Data on Ba2Tl2Mo3O10 (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: 10.17188/1320456
title: Materials Data on TiZnPO5 (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: 10.17188/1320457
title: Materials Data on TiZnF4 by Materials Project

description: TiZnF4 is Fluorite-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Ti2+ sites. In the first Ti2+ site, Ti2+ is bonded in a body-centered cubic geometry to eight F1- atoms. There are a spread of Ti–F bond distances ranging from 2.20–2.23 Å. In the second Ti2+ site, Ti2+ is bonded in a body-centered cubic geometry to eight F1- atoms. There are a spread of Ti–F bond distances ranging from 2.19–2.26 Å. There are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded in a body-centered cubic geometry to eight F1- atoms. There are a spread of Zn–F bond distances ranging from 2.20–2.29 Å. In the second Zn2+ site, Zn2+ is bonded in a body-centered cubic geometry to eight F1- atoms. There are a spread of Zn–F bond distances ranging from 2.22–2.28 Å. There are eight inequivalent F1- sites. In the first F1- site, F1- is bonded to two Ti2+ and two Zn2+ atoms to form a mixture of edge and corner-sharing FTi2Zn2 tetrahedra. In the second F1- site, F1- is bonded to two Ti2+ and two Zn2+ atoms to form a mixture of edge and corner-sharing FTi2Zn2 tetrahedra. In the third F1- site, F1- is bonded to two Ti2+ and two Zn2+ atoms to form a mixture of edge and corner-sharing FTi2Zn2 tetrahedra. In the fourth F1- site, F1- is bonded to two Ti2+ and two Zn2+ atoms to form a mixture of edge and corner-sharing FTi2Zn2 tetrahedra. In the fifth F1- site, F1- is bonded to two Ti2+ and two Zn2+ atoms to form a mixture of edge and corner-sharing FTi2Zn2 tetrahedra. In the sixth F1- site, F1- is bonded to two Ti2+ and two Zn2+ atoms to form a mixture of edge and corner-sharing FTi2Zn2 tetrahedra. In the seventh F1- site, F1- is bonded to two Ti2+ and two Zn2+ atoms to form a mixture of edge and corner-sharing FTi2Zn2 tetrahedra. In the eighth F1- site, F1- is bonded to two Ti2+ and two Zn2+ atoms to form a mixture of edge and corner-sharing FTi2Zn2 tetrahedra.
DOI: 10.17188/1320458
title: Materials Data on Mg(Cu2O3)2 (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: 10.17188/1320459
title: Materials Data on Ba2Tl2Ni3O10 (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: 10.17188/1320460
title: Materials Data on Ba2Tl2W3O10 (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: 10.17188/1320461
title: Materials Data on SrZnP2WO8 (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: 10.17188/1320462
title: Materials Data on Mg4Mn5(TeO6)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: 10.17188/1320463
title: Materials Data on Ca4V5(TeO6)3 by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations