cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1320464
title: Materials Data on Mg4Te3W5O18 (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: 10.17188/1320465
title: Materials Data on Ca4Ni5(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: 10.17188/1320466
title: Materials Data on Mn5Zn4(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: 10.17188/1320467
title: Materials Data on Zn4Te3W5O18 (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: 10.17188/1320468
title: Materials Data on Ca4Cr5(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: 10.17188/1320469
title: Materials Data on TiZnSiO5 (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: 10.17188/1320470
title: Materials Data on Ca4Fe5(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: 10.17188/1320471
title: Materials Data on Ba2Tl2Zn2Cr3O10 (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: 10.17188/1320472
title: Materials Data on Ba2Mn3Tl2O10 by Materials Project

description: Ba2Mn3Tl2O10 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.63–3.29 Å. In the second Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.64–3.25 Å. There are three inequivalent Mn+4.67+ sites. In the first Mn+4.67+ site, Mn+4.67+ is bonded to five O2- atoms to form MnO5 trigonal bipyramids that share corners with four equivalent MnO5 trigonal bipyramids and corners with two equivalent MnO4 trigonal pyramids. There are a spread of Mn–O bond distances ranging from 1.92–1.98 Å. In the second Mn+4.67+ site, Mn+4.67+ is bonded to five O2- atoms to form MnO5 trigonal bipyramids that share corners with four equivalent MnO5 trigonal bipyramids and corners with two equivalent MnO4 trigonal pyramids. There are a spread of Mn–O bond distances ranging from 1.92–1.97 Å. In the third Mn+4.67+ site, Mn+4.67+ is bonded to four O2- atoms to form distorted MnO4 trigonal pyramids that share corners with four MnO5 trigonal bipyramids and corners with four equivalent MnO4 trigonal pyramids. There is three shorter (1.99 Å) and one longer (2.00 Å) Mn–O bond length. There are two inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing TlO6 octahedra. The corner-sharing octahedral tilt angles are 12°. There are a spread of Tl–O bond distances ranging from 2.02–2.78 Å. In the second Tl1+ site, Tl1+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing TlO6 octahedra. The corner-sharing octahedral tilt angles are 12°. There are a spread of Tl–O bond distances ranging from 2.01–2.80 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ba2+ and two equivalent Mn+4.67+ atoms. In the second O2- site, O2- is bonded in a 1-coordinate geometry to four equivalent Ba2+ and one Tl1+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+ and two equivalent Mn+4.67+ atoms. In the fourth O2- site, O2- is bonded in a 6-coordinate geometry to one Ba2+ and five Tl1+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+4.67+ atoms. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Ba2+ and two equivalent Mn+4.67+ atoms. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to four equivalent Ba2+ and one Tl1+ atom. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+ and two equivalent Mn+4.67+ atoms. In the ninth O2- site, O2- is bonded in a 6-coordinate geometry to one Ba2+ and five Tl1+ atoms. In the tenth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+4.67+ atoms.
DOI: 10.17188/1320473
title: Materials Data on Sr2TaAlCu2O7 (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: 10.17188/1320474
title: Materials Data on Ca4Te3W5O18 (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: 10.17188/1320475
title: Materials Data on Sr2YV2GaO7 (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: 10.17188/1320476
title: Materials Data on MgNiF5 by Materials Project

description: MgNiF5 crystallizes in the triclinic P1 space group. The structure is two-dimensional and consists of one MgNiF5 sheet oriented in the (-1, 0, 1) direction. there are two inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded in a distorted single-bond geometry to five F1- atoms. There are a spread of Mg–F bond distances ranging from 1.46–2.37 Å. In the second Mg2+ site, Mg2+ is bonded in a distorted single-bond geometry to five F1- atoms. There are a spread of Mg–F bond distances ranging from 1.46–2.38 Å. There are two inequivalent Ni3+ sites. In the first Ni3+ site, Ni3+ is bonded in a 4-coordinate geometry to four F1- atoms. There is two shorter (1.61 Å) and two longer (1.96 Å) Ni–F bond length. In the second Ni3+ site, Ni3+ is bonded in a 6-coordinate geometry to six F1- atoms. There are a spread of Ni–F bond distances ranging from 2.01–2.10 Å. There are ten inequivalent F1- sites. In the first F1- site, F1- is bonded in a 2-coordinate geometry to one Mg2+ and one Ni3+ atom. In the second F1- site, F1- is bonded in a 2-coordinate geometry to one Mg2+ and one Ni3+ atom. In the third F1- site, F1- is bonded in a linear geometry to one Mg2+ and one Ni3+ atom. In the fourth F1- site, F1- is bonded in a linear geometry to one Mg2+ and one Ni3+ atom. In the fifth F1- site, F1- is bonded in a bent 120 degrees geometry to one Mg2+ and one Ni3+ atom. In the sixth F1- site, F1- is bonded in a 4-coordinate geometry to one Mg2+ and one Ni3+ atom. In the seventh F1- site, F1- is bonded in a water-like geometry to one Mg2+ and one Ni3+ atom. In the eighth F1- site, F1- is bonded in a 4-coordinate geometry to one Mg2+ and one Ni3+ atom. In the ninth F1- site, F1- is bonded in a linear geometry to one Mg2+ and one Ni3+ atom. In the tenth F1- site, F1- is bonded in a linear geometry to one Mg2+ and one Ni3+ atom.
DOI: 10.17188/1320477
title: Materials Data on MgFeF5 by Materials Project

description: MgFeF5 crystallizes in the triclinic P1 space group. The structure is two-dimensional and consists of one MgFeF5 sheet oriented in the (-1, 0, 1) direction. there are two inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded in a distorted single-bond geometry to five F1- atoms. There are a spread of Mg–F bond distances ranging from 1.46–2.52 Å. In the second Mg2+ site, Mg2+ is bonded in a distorted single-bond geometry to five F1- atoms. There are a spread of Mg–F bond distances ranging from 1.44–2.52 Å. There are two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded in a 4-coordinate geometry to four F1- atoms. There are a spread of Fe–F bond distances ranging from 1.62–2.01 Å. In the second Fe3+ site, Fe3+ is bonded in a 6-coordinate geometry to six F1- atoms. There are a spread of Fe–F bond distances ranging from 2.03–2.27 Å. There are ten inequivalent F1- sites. In the first F1- site, F1- is bonded in a 2-coordinate geometry to one Mg2+ and one Fe3+ atom. In the second F1- site, F1- is bonded in a 2-coordinate geometry to one Mg2+ and one Fe3+ atom. In the third F1- site, F1- is bonded in a linear geometry to one Mg2+ and one Fe3+ atom. In the fourth F1- site, F1- is bonded in a linear geometry to one Mg2+ and one Fe3+ atom. In the fifth F1- site, F1- is bonded in a bent 120 degrees geometry to one Mg2+ and one Fe3+ atom. In the sixth F1- site, F1- is bonded in a 4-coordinate geometry to one Mg2+ and one Fe3+ atom. In the seventh F1- site, F1- is bonded in a water-like geometry to one Mg2+ and one Fe3+ atom. In the eighth F1- site, F1- is bonded in a 4-coordinate geometry to one Mg2+ and one Fe3+ atom. In the ninth F1- site, F1- is bonded in a linear geometry to one Mg2+ and one Fe3+ atom. In the tenth F1- site, F1- is bonded in a linear geometry to one Mg2+ and one Fe3+ atom.
DOI: 10.17188/1320478
title: Materials Data on MgTi4O6 (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: 10.17188/1320479
title: Materials Data on Sr2YAlCr2O7 (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: 10.17188/1320480
title: Materials Data on Sr3Fe2S2O5 (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: 10.17188/1320481
title: Materials Data on Mg2Mo3O8 (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: 10.17188/1320482
title: Materials Data on ZnCoPO5 (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: 10.17188/1320483
title: Materials Data on Sr2MnSO3 (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: 10.17188/1320484
title: Materials Data on MnZnSiO5 (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: 10.17188/1320485
title: Materials Data on ZnCoSiO5 (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: 10.17188/1320486
title: Materials Data on ZnSiNiO5 (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: 10.17188/1320487
title: Materials Data on MgMo3O8 (SG:36) 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: 10.17188/1320488
title: Materials Data on MgCoSiO5 (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: 10.17188/1320490
title: Materials Data on ZnSnF4 by Materials Project

description: ZnSnF4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to six F1- atoms to form corner-sharing ZnF6 octahedra. The corner-sharing octahedra tilt angles range from 45–50°. There are a spread of Zn–F bond distances ranging from 2.05–2.11 Å. In the second Zn2+ site, Zn2+ is bonded to six F1- atoms to form corner-sharing ZnF6 octahedra. The corner-sharing octahedra tilt angles range from 45–50°. There are a spread of Zn–F bond distances ranging from 2.03–2.12 Å. There are two inequivalent Sn2+ sites. In the first Sn2+ site, Sn2+ is bonded in a 6-coordinate geometry to six F1- atoms. There are a spread of Sn–F bond distances ranging from 2.17–2.68 Å. In the second Sn2+ site, Sn2+ is bonded in a 6-coordinate geometry to six F1- atoms. There are a spread of Sn–F bond distances ranging from 2.18–2.67 Å. There are eight inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal planar geometry to one Zn2+ and two Sn2+ atoms. In the second F1- site, F1- is bonded in a distorted trigonal planar geometry to one Zn2+ and two Sn2+ atoms. In the third F1- site, F1- is bonded in a 2-coordinate geometry to two Zn2+ and one Sn2+ atom. In the fourth F1- site, F1- is bonded in a 2-coordinate geometry to two Zn2+ and one Sn2+ atom. In the fifth F1- site, F1- is bonded in a 2-coordinate geometry to two Zn2+ and one Sn2+ atom. In the sixth F1- site, F1- is bonded in a distorted trigonal planar geometry to two Zn2+ and one Sn2+ atom. In the seventh F1- site, F1- is bonded in a distorted trigonal planar geometry to one Zn2+ and two Sn2+ atoms. In the eighth F1- site, F1- is bonded in a distorted trigonal planar geometry to one Zn2+ and two Sn2+ atoms.
DOI: 10.17188/1320491
title: Materials Data on MgCoPO5 (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: 10.17188/1320492
title: Materials Data on MgCrPO5 (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: 10.17188/1320493
title: Materials Data on Sr2FeSO3 (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: 10.17188/1320494
title: Materials Data on Al2Cr2O7 by Materials Project

description: Cr2Al2O7 crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Cr4+ is bonded to six equivalent O2- atoms to form distorted corner-sharing CrO6 octahedra. The corner-sharing octahedral tilt angles are 61°. All Cr–O bond lengths are 1.95 Å. Al3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are two shorter (2.06 Å) and six longer (2.18 Å) Al–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Al3+ atoms to form OAl4 tetrahedra that share corners with sixteen OAl4 tetrahedra and edges with six equivalent OAl2Cr2 tetrahedra. In the second O2- site, O2- is bonded to two equivalent Cr4+ and two equivalent Al3+ atoms to form a mixture of corner and edge-sharing OAl2Cr2 tetrahedra.
DOI: 10.17188/1320495
title: Materials Data on MnZnPO5 (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: 10.17188/1320496
title: Materials Data on MgCrSiO5 (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: 10.17188/1320497
title: Materials Data on ZnCrPO5 (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: 10.17188/1320498
title: Materials Data on MgFeSiO5 (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: 10.17188/1320500
title: Materials Data on CaFeSiO5 (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: 10.17188/1320501
title: Materials Data on MgMnSiO5 (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: 10.17188/1320502
title: Materials Data on CrSiO5 (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: 10.17188/1320503
title: Materials Data on VZnSiO5 (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: 10.17188/1320504
title: Materials Data on CaTi4O6 (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: 10.17188/1320505
title: Materials Data on MgVSiO5 (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: 10.17188/1320506
title: Materials Data on CrPO5 (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: 10.17188/1320507
title: Materials Data on YMnF5 by Materials Project

description: YMnF5 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. Y3+ is bonded to six F1- atoms to form YF6 octahedra that share corners with two equivalent YF6 octahedra and corners with six equivalent MnF6 octahedra. The corner-sharing octahedra tilt angles range from 0–58°. There are two shorter (2.12 Å) and four longer (2.20 Å) Y–F bond lengths. Mn2+ is bonded to six F1- atoms to form distorted MnF6 octahedra that share corners with six equivalent YF6 octahedra and edges with two equivalent MnF6 octahedra. The corner-sharing octahedra tilt angles range from 0–58°. There are two shorter (1.98 Å) and four longer (2.50 Å) Mn–F bond lengths. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal planar geometry to one Y3+ and two equivalent Mn2+ atoms. In the second F1- site, F1- is bonded in a linear geometry to one Y3+ and one Mn2+ atom. In the third F1- site, F1- is bonded in a linear geometry to two equivalent Y3+ atoms. In the fourth F1- site, F1- is bonded in a distorted trigonal planar geometry to one Y3+ and two equivalent Mn2+ atoms. The F–Y bond length is 2.20 Å. Both F–Mn bond lengths are 2.50 Å.