cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1272497
title: Materials Data on ReAsC5SNO5F7 by Materials Project

description: ReNSF(CO)5AsF6 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is zero-dimensional and consists of twenty formaldehyde molecules, four AsF6 clusters, and four ReNSF clusters. In each AsF6 cluster, As3- is bonded in an octahedral geometry to six F1- atoms. There is four shorter (1.77 Å) and two longer (1.78 Å) As–F bond length. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one As3- atom. In the second F1- site, F1- is bonded in a single-bond geometry to one As3- atom. In the third F1- site, F1- is bonded in a single-bond geometry to one As3- atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one As3- atom. In the fifth F1- site, F1- is bonded in a single-bond geometry to one As3- atom. In the sixth F1- site, F1- is bonded in a single-bond geometry to one As3- atom. In each ReNSF cluster, Re5+ is bonded in a single-bond geometry to one N3- atom. The Re–N bond length is 2.07 Å. N3- is bonded in a distorted bent 150 degrees geometry to one Re5+ and one S2- atom. The N–S bond length is 1.44 Å. S2- is bonded in a distorted bent 120 degrees geometry to one N3- and one F1- atom. The S–F bond length is 1.69 Å. F1- is bonded in a single-bond geometry to one S2- atom.
DOI: 10.17188/1272498
title: Materials Data on TeWNCl4F5 (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: 10.17188/1272499
title: Materials Data on Ti2Fe(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: 10.17188/1272500
title: Materials Data on Tl4V5CdClO15 (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: 10.17188/1272501
title: Materials Data on K3CrC3N3O4 by Materials Project

description: K3CrC3N3O4 crystallizes in the monoclinic P2/c space group. The structure is three-dimensional. there are four inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 5-coordinate geometry to two N3- and three O2- atoms. There are one shorter (2.80 Å) and one longer (3.11 Å) K–N bond lengths. There are a spread of K–O bond distances ranging from 2.73–2.87 Å. In the second K1+ site, K1+ is bonded in a 6-coordinate geometry to two N3- and four O2- atoms. There are one shorter (2.92 Å) and one longer (3.13 Å) K–N bond lengths. There are a spread of K–O bond distances ranging from 2.79–3.00 Å. In the third K1+ site, K1+ is bonded in an octahedral geometry to four N3- and two equivalent O2- atoms. There are two shorter (2.88 Å) and two longer (2.98 Å) K–N bond lengths. Both K–O bond lengths are 3.09 Å. In the fourth K1+ site, K1+ is bonded in a distorted hexagonal bipyramidal geometry to two equivalent N3- and six O2- atoms. Both K–N bond lengths are 2.78 Å. There are a spread of K–O bond distances ranging from 2.80–2.96 Å. Cr2+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There is two shorter (1.92 Å) and two longer (1.95 Å) Cr–O bond length. There are three inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.18 Å. In the second C4+ site, C4+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.17 Å. In the third C4+ site, C4+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.17 Å. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded in a 3-coordinate geometry to two K1+ and one C4+ atom. In the second N3- site, N3- is bonded in a 1-coordinate geometry to two K1+ and one C4+ atom. In the third N3- site, N3- is bonded in a distorted single-bond geometry to three K1+ and one C4+ atom. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to three K1+, one Cr2+, and one O2- atom. The O–O bond length is 1.46 Å. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three K1+, one Cr2+, and one O2- atom. The O–O bond length is 1.46 Å. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two K1+, one Cr2+, and one O2- atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to three K1+, one Cr2+, and one O2- atom.
DOI: 10.17188/1272503
title: Materials Data on Eu3Ba2Mn2(CuO6)2 (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: 10.17188/1272504
title: Materials Data on Sr9Cr5O18 (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: 10.17188/1272505
title: Materials Data on NaVCdO4 (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: 10.17188/1272506
title: Materials Data on Na2GaNiF7 (SG:74) 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: 10.17188/1272507
title: Materials Data on Mn4Bi3NO15 by Materials Project

description: Bi3Mn4O12(NO3) is beta Vanadium nitride-derived structured and crystallizes in the trigonal P3 space group. The structure is two-dimensional and consists of one nitric acid molecule and one Mn4(BiO4)3 sheet oriented in the (0, 0, 1) direction. In the Mn4(BiO4)3 sheet, there are four inequivalent Mn6+ sites. In the first Mn6+ site, Mn6+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with three equivalent BiO6 octahedra and edges with three equivalent MnO6 octahedra. The corner-sharing octahedral tilt angles are 53°. There is three shorter (1.90 Å) and three longer (1.96 Å) Mn–O bond length. In the second Mn6+ site, Mn6+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with three equivalent BiO6 octahedra and edges with three equivalent MnO6 octahedra. The corner-sharing octahedral tilt angles are 54°. There is three shorter (1.89 Å) and three longer (1.96 Å) Mn–O bond length. In the third Mn6+ site, Mn6+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with three equivalent BiO6 octahedra and edges with three equivalent MnO6 octahedra. The corner-sharing octahedral tilt angles are 54°. There is three shorter (1.90 Å) and three longer (1.96 Å) Mn–O bond length. In the fourth Mn6+ site, Mn6+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with three equivalent BiO6 octahedra and edges with three equivalent MnO6 octahedra. The corner-sharing octahedral tilt angles are 54°. There is three shorter (1.90 Å) and three longer (1.96 Å) Mn–O bond length. There are three inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded to six O2- atoms to form BiO6 octahedra that share corners with twelve MnO6 octahedra. The corner-sharing octahedra tilt angles range from 53–54°. There are three shorter (2.37 Å) and three longer (2.38 Å) Bi–O bond lengths. In the second Bi3+ site, Bi3+ is bonded in a distorted T-shaped geometry to three equivalent O2- atoms. All Bi–O bond lengths are 2.16 Å. In the third Bi3+ site, Bi3+ is bonded in a 3-coordinate geometry to three equivalent O2- atoms. All Bi–O bond lengths are 2.16 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two Mn6+ and one Bi3+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two Mn6+ and one Bi3+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two Mn6+ and one Bi3+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Mn6+ and one Bi3+ atom.
DOI: 10.17188/1272508
title: Materials Data on CsFe(SO4)2 (SG:147) by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1272509
title: Materials Data on Rb(WO3)3 by Materials Project

description: Rb(WO3)3 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. Rb1+ is bonded to twelve equivalent O2- atoms to form RbO12 cuboctahedra that share edges with twelve equivalent WO6 octahedra and faces with two equivalent RbO12 cuboctahedra. All Rb–O bond lengths are 3.36 Å. W+5.67+ is bonded to six O2- atoms to form WO6 octahedra that share corners with six equivalent WO6 octahedra and edges with four equivalent RbO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–31°. There are a spread of W–O bond distances ranging from 1.94–1.96 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Rb1+ and two equivalent W+5.67+ atoms. In the second O2- site, O2- is bonded in a linear geometry to two equivalent W+5.67+ atoms.
DOI: 10.17188/1272510
title: Materials Data on CrHg3(SO2)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: 10.17188/1272511
title: Materials Data on La2Te3MoO12 (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: 10.17188/1272512
title: Materials Data on Ba4PrMn3O12 (SG:166) 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: 10.17188/1272513
title: Materials Data on Tb2BaMn2O7 (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: 10.17188/1272514
title: Materials Data on MgGaMo4O7 (SG:74) 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: 10.17188/1272515
title: Materials Data on CaMn6SiO12 by Materials Project

description: CaMn6SiO12 is Hausmannite-derived structured and crystallizes in the tetragonal I4_1/acd space group. The structure is three-dimensional. Ca2+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.32 Å) and four longer (2.49 Å) Ca–O bond lengths. There are three inequivalent Mn3+ sites. In the first Mn3+ site, Mn3+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share corners with four MnO6 octahedra, corners with two equivalent SiO4 tetrahedra, and edges with four MnO6 octahedra. The corner-sharing octahedra tilt angles range from 55–59°. There are a spread of Mn–O bond distances ranging from 1.96–2.30 Å. In the second Mn3+ site, Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with four MnO6 octahedra, corners with two equivalent SiO4 tetrahedra, and edges with four MnO6 octahedra. The corner-sharing octahedra tilt angles range from 52–59°. There are a spread of Mn–O bond distances ranging from 1.91–2.18 Å. In the third Mn3+ site, Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with four MnO6 octahedra, corners with two equivalent SiO4 tetrahedra, and edges with four MnO6 octahedra. The corner-sharing octahedra tilt angles range from 52–55°. There are a spread of Mn–O bond distances ranging from 1.97–2.28 Å. Si4+ is bonded to four equivalent O2- atoms to form SiO4 tetrahedra that share corners with twelve MnO6 octahedra. The corner-sharing octahedra tilt angles range from 52–61°. All Si–O bond lengths are 1.64 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Mn3+ and one Si4+ atom. In the second O2- site, O2- is bonded to one Ca2+ and three Mn3+ atoms to form a mixture of distorted edge and corner-sharing OCaMn3 tetrahedra. In the third O2- site, O2- is bonded to one Ca2+ and three Mn3+ atoms to form a mixture of distorted edge and corner-sharing OCaMn3 trigonal pyramids.
DOI: 10.17188/1272516
title: Materials Data on ThV4O12 by Materials Project

description: Th(VO3)4 crystallizes in the tetragonal I4_1/a space group. The structure is three-dimensional. Th4+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.41 Å) and four longer (2.42 Å) Th–O bond lengths. There are two inequivalent V5+ sites. In the first V5+ site, V5+ is bonded to four O2- atoms to form corner-sharing VO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.68–1.80 Å. In the second V5+ site, V5+ is bonded to four O2- atoms to form corner-sharing VO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.68–1.80 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Th4+ and one V5+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to two V5+ atoms. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Th4+ and one V5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Th4+ and one V5+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Th4+ and one V5+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent V5+ atoms. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent V5+ atoms.
DOI: 10.17188/1272517
title: Materials Data on K2MoC2O9 (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: 10.17188/1272518
title: Materials Data on Ba2YFe3O8 (SG:123) 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: 10.17188/1272519
title: Materials Data on K2MoCl5O (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: 10.5281/zenodo.4479919
title: Dataset-Gender bias in magazines oriented to men and women: a computational approach

description: This is the dataset associated with the research article 'Gender bias in magazines oriented to men and women: a computational approach' https://arxiv.org/abs/2011.12096
description: {"references": ["Kozlowski et al, 2021. Dataset associated to arXiv:2011.12096"]}
DOI: 10.17188/1272520
title: Materials Data on SrZnNi(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: 10.5281/zenodo.4479918
title: Dataset-Gender bias in magazines oriented to men and women: a computational approach

description: This is the dataset associated with the research article 'Gender bias in magazines oriented to men and women: a computational approach' https://arxiv.org/abs/2011.12096
description: {"references": ["Kozlowski et al, 2021. Dataset associated to arXiv:2011.12096"]}
DOI: 10.17188/1272521
title: Materials Data on SrV2(PO5)2 (SG:43) 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: 10.17188/1272522
title: Materials Data on NaV(SO4)2 (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: 10.17188/1272523
title: Materials Data on Nd(MoO2)6 (SG:87) 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: 10.17188/1272524
title: Materials Data on LiCaCrF6 (SG:163) 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: 10.17188/1272525
title: Materials Data on K2Mn2(SO4)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: 10.17188/1272526
title: Materials Data on Te2MoCl4O (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: 10.17188/1272527
title: Materials Data on Rb2V2Cu(PO6)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: 10.17188/1272528
title: Materials Data on Fe2Ag(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: 10.17188/1272529
title: Materials Data on Sr6Li2Cr2N8O (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: 10.17188/1272530
title: Materials Data on VH14C4NO2F3 (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: 10.17188/1272531
title: Materials Data on Cr8O21 (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: 10.17188/1272532
title: Materials Data on RbZrMnF7 (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: 10.17188/1272533
title: Materials Data on V2CdO6 (SG:60) by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1272534
title: Materials Data on Ni2Ag3O4 (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: 10.17188/1272535
title: Materials Data on Fe2Cu3(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
DOI: 10.17188/1272536
title: Materials Data on KMo2Cl7O2 (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