cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1306369
title: Materials Data on KSnS2 by Materials Project

description: KSnS2 is Caswellsilverite-like structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. K1+ is bonded to six S2- atoms to form distorted KS6 pentagonal pyramids that share corners with nine equivalent SnS6 octahedra, edges with three equivalent SnS6 octahedra, edges with six equivalent KS6 pentagonal pyramids, and a faceface with one SnS6 octahedra. The corner-sharing octahedra tilt angles range from 11–47°. There are three shorter (3.22 Å) and three longer (3.24 Å) K–S bond lengths. Sn3+ is bonded to six S2- atoms to form SnS6 octahedra that share corners with nine equivalent KS6 pentagonal pyramids, edges with six equivalent SnS6 octahedra, edges with three equivalent KS6 pentagonal pyramids, and a faceface with one KS6 pentagonal pyramid. There are three shorter (2.76 Å) and three longer (2.77 Å) Sn–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to three equivalent K1+ and three equivalent Sn3+ atoms to form a mixture of distorted edge, face, and corner-sharing SK3Sn3 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 0–42°. In the second S2- site, S2- is bonded to three equivalent K1+ and three equivalent Sn3+ atoms to form a mixture of edge, face, and corner-sharing SK3Sn3 octahedra.
DOI: 10.17188/1306370
title: Materials Data on Li3V4(OF3)3 (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: 10.17188/1306371
title: Materials Data on MnH8(SO6)2 (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: 10.17188/1306372
title: Materials Data on Li4Mn3Fe(BO3)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: 10.17188/1306373
title: Materials Data on Li3Cr2(AsO4)3 by Materials Project

description: Li3Cr2(AsO4)3 crystallizes in the cubic Ia-3d space group. The structure is three-dimensional. Li1+ is bonded in a distorted body-centered cubic geometry to eight equivalent O2- atoms. There are four shorter (2.33 Å) and four longer (2.47 Å) Li–O bond lengths. Cr3+ is bonded to six equivalent O2- atoms to form CrO6 octahedra that share corners with six equivalent AsO4 tetrahedra. All Cr–O bond lengths are 2.01 Å. As5+ is bonded to four equivalent O2- atoms to form AsO4 tetrahedra that share corners with four equivalent CrO6 octahedra. The corner-sharing octahedral tilt angles are 50°. All As–O bond lengths are 1.73 Å. O2- is bonded in a 4-coordinate geometry to two equivalent Li1+, one Cr3+, and one As5+ atom.
DOI: 10.17188/1306374
title: Materials Data on Li3V4(OF3)3 (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: 10.17188/1306383
title: Materials Data on Li6MnV3(PO4)6 (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: 10.17188/1306384
title: Materials Data on Li2NiP2O7 (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: 10.17188/1306385
title: Materials Data on Mn12O7F17 (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: 10.17188/1306387
title: Materials Data on BaP4O11 by Materials Project

description: BaP4O11 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ba2+ is bonded to six O2- atoms to form BaO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Ba–O bond distances ranging from 2.63–2.76 Å. There are four inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one BaO6 octahedra and corners with three PO4 tetrahedra. The corner-sharing octahedral tilt angles are 37°. There are a spread of P–O bond distances ranging from 1.47–1.60 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent BaO6 octahedra and corners with two equivalent PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 3–33°. There are a spread of P–O bond distances ranging from 1.48–1.65 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one BaO6 octahedra and corners with three PO4 tetrahedra. The corner-sharing octahedral tilt angles are 42°. There are a spread of P–O bond distances ranging from 1.47–1.60 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent BaO6 octahedra and corners with two equivalent PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 10–45°. There are a spread of P–O bond distances ranging from 1.48–1.66 Å. There are eleven inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two P5+ atoms. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to one Ba2+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted linear geometry to one Ba2+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ba2+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a distorted linear geometry to one Ba2+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the eleventh O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms.
DOI: 10.17188/1306388
title: Materials Data on Li6AlFeO6 (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: 10.17188/1306389
title: Materials Data on VOF2 (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: 10.17188/1306391
title: Materials Data on Gd3TaO7 by Materials Project

description: Gd3TaO7 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Gd3+ sites. In the first Gd3+ site, Gd3+ is bonded to seven O2- atoms to form distorted GdO7 pentagonal bipyramids that share corners with two TaO6 octahedra, a cornercorner with one GdO7 pentagonal bipyramid, an edgeedge with one TaO6 octahedra, and edges with four GdO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 46–49°. There are a spread of Gd–O bond distances ranging from 2.33–2.48 Å. In the second Gd3+ site, Gd3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Gd–O bond distances ranging from 2.26–2.81 Å. In the third Gd3+ site, Gd3+ is bonded to seven O2- atoms to form distorted GdO7 pentagonal bipyramids that share corners with two TaO6 octahedra, a cornercorner with one GdO7 pentagonal bipyramid, edges with two TaO6 octahedra, and edges with four GdO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 44°. There are a spread of Gd–O bond distances ranging from 2.23–2.45 Å. There are two inequivalent Ta5+ sites. In the first Ta5+ site, Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with two equivalent TaO6 octahedra, corners with four GdO7 pentagonal bipyramids, and edges with four GdO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 34°. There are two shorter (1.99 Å) and four longer (2.01 Å) Ta–O bond lengths. In the second Ta5+ site, Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with two equivalent TaO6 octahedra, corners with four GdO7 pentagonal bipyramids, and edges with two equivalent GdO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 34°. There are a spread of Ta–O bond distances ranging from 1.98–2.05 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to three Gd3+ and one Ta5+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three Gd3+ and one Ta5+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to three Gd3+ and one Ta5+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to three Gd3+ and one Ta5+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Gd3+ and two Ta5+ atoms. In the sixth O2- site, O2- is bonded to four Gd3+ atoms to form a mixture of edge and corner-sharing OGd4 tetrahedra. In the seventh O2- site, O2- is bonded to four Gd3+ atoms to form a mixture of edge and corner-sharing OGd4 tetrahedra.
DOI: 10.17188/1306392
title: Materials Data on Sr4HfO6 by Materials Project

description: Sr4HfO6 crystallizes in the trigonal R-3c space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight equivalent O2- atoms. There are a spread of Sr–O bond distances ranging from 2.62–2.93 Å. In the second Sr2+ site, Sr2+ is bonded in a 6-coordinate geometry to six equivalent O2- atoms. All Sr–O bond lengths are 2.50 Å. Hf4+ is bonded in an octahedral geometry to six equivalent O2- atoms. All Hf–O bond lengths are 2.12 Å. O2- is bonded in a 6-coordinate geometry to five Sr2+ and one Hf4+ atom.
DOI: 10.17188/1306394
title: Materials Data on Ga3NO3 by Materials Project

description: Ga3NO3 crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional. Ga3+ is bonded to one N3- and three equivalent O2- atoms to form corner-sharing GaNO3 tetrahedra. The Ga–N bond length is 1.84 Å. All Ga–O bond lengths are 1.91 Å. N3- is bonded in a trigonal planar geometry to three equivalent Ga3+ atoms. O2- is bonded in a trigonal planar geometry to three equivalent Ga3+ atoms.
DOI: 10.17188/1306395
title: Materials Data on BaNa6O4 by Materials Project

description: Na6BaO4 crystallizes in the cubic I-43m space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to four O2- atoms to form distorted NaO4 tetrahedra that share a cornercorner with one BaO4 tetrahedra, corners with twelve NaO4 tetrahedra, an edgeedge with one BaO4 tetrahedra, and edges with five equivalent NaO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.28–2.60 Å. In the second Na1+ site, Na1+ is bonded to four O2- atoms to form distorted NaO4 tetrahedra that share corners with three equivalent BaO4 tetrahedra, corners with twelve NaO4 tetrahedra, and edges with five equivalent NaO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.43–2.71 Å. Ba2+ is bonded to four O2- atoms to form BaO4 tetrahedra that share corners with three equivalent BaO4 tetrahedra, corners with twelve NaO4 tetrahedra, and edges with three equivalent NaO4 tetrahedra. There are one shorter (2.51 Å) and three longer (2.54 Å) Ba–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to six Na1+ and one Ba2+ atom to form distorted OBaNa6 pentagonal bipyramids that share corners with two equivalent OBaNa6 pentagonal bipyramids, a cornercorner with one OBa4 tetrahedra, and edges with six equivalent OBaNa6 pentagonal bipyramids. In the second O2- site, O2- is bonded to four equivalent Ba2+ atoms to form corner-sharing OBa4 tetrahedra. In the third O2- site, O2- is bonded in a distorted body-centered cubic geometry to eight Na1+ atoms.
DOI: 10.17188/1306398
title: Materials Data on Y2ReO5 by Materials Project

description: Y2ReO5 crystallizes in the tetragonal P4/n space group. The structure is three-dimensional. Y3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Y–O bond distances ranging from 2.26–2.64 Å. There are two inequivalent Re4+ sites. In the first Re4+ site, Re4+ is bonded in a distorted square co-planar geometry to four equivalent O2- atoms. All Re–O bond lengths are 1.94 Å. In the second Re4+ site, Re4+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Re–O bond lengths are 1.94 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent Y3+ and one Re4+ atom to form a mixture of distorted corner and edge-sharing OY3Re tetrahedra. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three equivalent Y3+ and one Re4+ atom. In the third O2- site, O2- is bonded to four equivalent Y3+ atoms to form OY4 tetrahedra that share corners with four equivalent OY3Re tetrahedra and edges with six OY4 tetrahedra. In the fourth O2- site, O2- is bonded to four equivalent Y3+ atoms to form OY4 tetrahedra that share corners with twelve equivalent OY3Re tetrahedra and edges with two equivalent OY4 tetrahedra.
DOI: 10.17188/1306399
title: Materials Data on Ge2N2O by Materials Project

description: Ge2N2O crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent Ge4+ sites. In the first Ge4+ site, Ge4+ is bonded to two N3- and two O2- atoms to form corner-sharing GeN2O2 tetrahedra. There is one shorter (1.83 Å) and one longer (1.84 Å) Ge–N bond length. There is one shorter (1.78 Å) and one longer (1.87 Å) Ge–O bond length. In the second Ge4+ site, Ge4+ is bonded to three N3- and one O2- atom to form corner-sharing GeN3O tetrahedra. There are a spread of Ge–N bond distances ranging from 1.77–1.85 Å. The Ge–O bond length is 1.96 Å. In the third Ge4+ site, Ge4+ is bonded to three N3- and one O2- atom to form corner-sharing GeN3O tetrahedra. There is two shorter (1.86 Å) and one longer (1.87 Å) Ge–N bond length. The Ge–O bond length is 1.80 Å. In the fourth Ge4+ site, Ge4+ is bonded to three N3- and one O2- atom to form corner-sharing GeN3O tetrahedra. There are a spread of Ge–N bond distances ranging from 1.83–1.85 Å. The Ge–O bond length is 1.79 Å. In the fifth Ge4+ site, Ge4+ is bonded to three N3- and one O2- atom to form corner-sharing GeN3O tetrahedra. There is two shorter (1.86 Å) and one longer (1.87 Å) Ge–N bond length. The Ge–O bond length is 1.79 Å. In the sixth Ge4+ site, Ge4+ is bonded to three N3- and one O2- atom to form corner-sharing GeN3O tetrahedra. There is one shorter (1.83 Å) and two longer (1.85 Å) Ge–N bond length. The Ge–O bond length is 1.80 Å. In the seventh Ge4+ site, Ge4+ is bonded to three N3- and one O2- atom to form corner-sharing GeN3O tetrahedra. There are a spread of Ge–N bond distances ranging from 1.77–1.87 Å. The Ge–O bond length is 2.02 Å. In the eighth Ge4+ site, Ge4+ is bonded to three N3- and one O2- atom to form corner-sharing GeN3O tetrahedra. There are a spread of Ge–N bond distances ranging from 1.84–1.86 Å. The Ge–O bond length is 1.79 Å. There are eight inequivalent N3- sites. In the first N3- site, N3- is bonded in a trigonal planar geometry to three Ge4+ atoms. In the second N3- site, N3- is bonded in a trigonal planar geometry to three Ge4+ atoms. In the third N3- site, N3- is bonded in a trigonal planar geometry to three Ge4+ atoms. In the fourth N3- site, N3- is bonded in a trigonal non-coplanar geometry to three Ge4+ atoms. In the fifth N3- site, N3- is bonded in a trigonal planar geometry to three Ge4+ atoms. In the sixth N3- site, N3- is bonded in a bent 120 degrees geometry to two Ge4+ atoms. In the seventh N3- site, N3- is bonded in a trigonal non-coplanar geometry to three Ge4+ atoms. In the eighth N3- site, N3- is bonded in a trigonal planar geometry to three Ge4+ atoms. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Ge4+ atoms. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to two Ge4+ atoms. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to two Ge4+ atoms. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to two Ge4+ atoms.
DOI: 10.17188/1306400
title: Materials Data on Sb2(SeO4)3 by Materials Project

description: Sb2(SeO4)3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Sb5+ sites. In the first Sb5+ site, Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with six SeO4 tetrahedra. There are a spread of Sb–O bond distances ranging from 2.23–2.35 Å. In the second Sb5+ site, Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with six SeO4 tetrahedra. There are a spread of Sb–O bond distances ranging from 2.21–2.32 Å. There are three inequivalent Se+4.67+ sites. In the first Se+4.67+ site, Se+4.67+ is bonded to four O2- atoms to form SeO4 tetrahedra that share corners with four SbO6 octahedra. The corner-sharing octahedra tilt angles range from 27–47°. There is two shorter (1.68 Å) and two longer (1.69 Å) Se–O bond length. In the second Se+4.67+ site, Se+4.67+ is bonded to four O2- atoms to form SeO4 tetrahedra that share corners with four SbO6 octahedra. The corner-sharing octahedra tilt angles range from 28–47°. There is three shorter (1.68 Å) and one longer (1.69 Å) Se–O bond length. In the third Se+4.67+ site, Se+4.67+ is bonded to four O2- atoms to form SeO4 tetrahedra that share corners with four SbO6 octahedra. The corner-sharing octahedra tilt angles range from 37–48°. There are a spread of Se–O bond distances ranging from 1.67–1.69 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sb5+ and one Se+4.67+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Sb5+ and one Se+4.67+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sb5+ and one Se+4.67+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sb5+ and one Se+4.67+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Sb5+ and one Se+4.67+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Sb5+ and one Se+4.67+ atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Sb5+ and one Se+4.67+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sb5+ and one Se+4.67+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sb5+ and one Se+4.67+ atom. In the tenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sb5+ and one Se+4.67+ atom. In the eleventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sb5+ and one Se+4.67+ atom. In the twelfth O2- site, O2- is bonded in a bent 150 degrees geometry to one Sb5+ and one Se+4.67+ atom.
DOI: 10.6084/m9.figshare.23300439
title: Unpaid domestic work: persistence of gender-based labor division and mental disorders

description: ABSTRACT OBJECTIVE Evaluating characteristics of unpaid domestic work and its association with mental disorders, exploring gender differences. METHODS We analyzed cross-sectional data from the second wave of an urban population cohort (n = 2,841) aged 15 and older from a medium-sized city in Bahia (BA). The representative population sample was randomly selected in subsequent multiple steps. We interviewed the survey participants at their homes. This study analyzed sociodemographic, occupational, unpaid domestic work and mental illness data, stratified by sex (gender). We investigated the association between the work-family-personal time conflict, the effort-reward imbalance in domestic and family work and the occurrence of common mental disorders, such as generalized anxiety disorder and depression. We estimated prevalence, prevalence ratios and their respective 95% confidence intervals. RESULTS Among the participants, the unpaid domestic activities were performed by 71.3% of men and 95.2% of women, who were responsible for the investigated activities, except for minor repairs. The percentages of paid work were higher among men (68.1% versus 47.2% among women). The distribution of stressors and conflict experiences showed an inverse situation between genders: men depicted the highest high percentage of low work-family-personal time conflict (39.0%), while among women, the highest percentage was of high conflict (40.0%); 45.8% of the men reported low effort-reward imbalance in domestic and family work, while only 28.8% of women reported low imbalance. The investigated mental disorders were more prevalent among women, who showed a significant association between work-family-personal time conflict and common mental disorders, as well as depression; among men, conflict was positively associated with common mental disorders. The effort-reward imbalance, in turn, was strongly related to CMD (Common Mental Disorders), generalized anxiety disorder and depression among women. Amid men, this discrepancy was only associated to depression. CONCLUSIONS Domestic work persists as a mostly feminine assigned activity. The stressful situations of unpaid domestic work and the work-family-personal time conflict were more strongly associated with adverse effects on the female mental health.