cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1276405
title: Materials Data on CrCu(PS3)2 by Materials Project

description: CuCrP2S6 crystallizes in the monoclinic Pc space group. The structure is two-dimensional and consists of two CuCrP2S6 sheets oriented in the (0, 0, 1) direction. there are two inequivalent Cr3+ sites. In the first Cr3+ site, Cr3+ is bonded in an octahedral geometry to six S2- atoms. There are a spread of Cr–S bond distances ranging from 2.44–2.47 Å. In the second Cr3+ site, Cr3+ is bonded in an octahedral geometry to six S2- atoms. There are a spread of Cr–S bond distances ranging from 2.44–2.47 Å. There are two inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded in a trigonal planar geometry to three S2- atoms. All Cu–S bond lengths are 2.22 Å. In the second Cu1+ site, Cu1+ is bonded in a trigonal planar geometry to three S2- atoms. All Cu–S bond lengths are 2.22 Å. There are four inequivalent P4+ sites. In the first P4+ site, P4+ is bonded in a trigonal non-coplanar geometry to three S2- atoms. There are one shorter (2.02 Å) and two longer (2.09 Å) P–S bond lengths. In the second P4+ site, P4+ is bonded in a trigonal non-coplanar geometry to three S2- atoms. There are two shorter (2.02 Å) and one longer (2.09 Å) P–S bond lengths. In the third P4+ site, P4+ is bonded in a trigonal non-coplanar geometry to three S2- atoms. There are two shorter (2.02 Å) and one longer (2.09 Å) P–S bond lengths. In the fourth P4+ site, P4+ is bonded in a trigonal non-coplanar geometry to three S2- atoms. There are one shorter (2.02 Å) and two longer (2.09 Å) P–S bond lengths. There are twelve inequivalent S2- sites. In the first S2- site, S2- is bonded in a trigonal non-coplanar geometry to one Cr3+, one Cu1+, and one P4+ atom. In the second S2- site, S2- is bonded in a water-like geometry to one Cr3+ and one P4+ atom. In the third S2- site, S2- is bonded in a water-like geometry to one Cr3+ and one P4+ atom. In the fourth S2- site, S2- is bonded in a water-like geometry to one Cr3+ and one P4+ atom. In the fifth S2- site, S2- is bonded in a trigonal non-coplanar geometry to one Cr3+, one Cu1+, and one P4+ atom. In the sixth S2- site, S2- is bonded in a water-like geometry to one Cr3+ and one P4+ atom. In the seventh S2- site, S2- is bonded in a water-like geometry to one Cr3+ and one P4+ atom. In the eighth S2- site, S2- is bonded in a trigonal non-coplanar geometry to one Cr3+, one Cu1+, and one P4+ atom. In the ninth S2- site, S2- is bonded in a trigonal non-coplanar geometry to one Cr3+, one Cu1+, and one P4+ atom. In the tenth S2- site, S2- is bonded in a trigonal non-coplanar geometry to one Cr3+, one Cu1+, and one P4+ atom. In the eleventh S2- site, S2- is bonded in a trigonal non-coplanar geometry to one Cr3+, one Cu1+, and one P4+ atom. In the twelfth S2- site, S2- is bonded in a water-like geometry to one Cr3+ and one P4+ atom.
DOI: 10.17188/1276406
title: Materials Data on CuAg3S2 by Materials Project

description: Ag3CuS2 is Pb(Zr_(1-x)Ti_x)O3-like structured and crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. there are two inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded in a 2-coordinate geometry to four equivalent S2- atoms. There are two shorter (2.58 Å) and two longer (2.99 Å) Ag–S bond lengths. In the second Ag1+ site, Ag1+ is bonded in a 2-coordinate geometry to six equivalent S2- atoms. There are two shorter (2.53 Å) and four longer (3.13 Å) Ag–S bond lengths. Cu1+ is bonded in a linear geometry to two equivalent S2- atoms. Both Cu–S bond lengths are 2.18 Å. S2- is bonded in a 4-coordinate geometry to seven Ag1+ and one Cu1+ atom.
DOI: 10.15139/s3/tjmgcg
title: Sleep and Relationships in Daily Life, 2012

description: Undergraduates from a Californian university who were currently in a romantic relationship were recruited to participate in a 14-day dairy study in exchange for course credit. The final sample after cleaning the diary data included 1,046 daily reports from 111 participants. Participants were about 20 years old and had been in their relationships for two years on average. The sample was 81% female, 49% Asian (20% White, 19% Hispanic) and the majority identified as heterosexual (93%). Participants completed a background survey and daily diaries asking about their sleep, emotions and relationship experiences that day. The study was approved by the UC Berkeley IRB (2010-05-1425).
DOI: 10.17188/1276408
title: Materials Data on Cs2LaTa6(Br5O)3 by Materials Project

description: Cs2LaTa6Br15O3 crystallizes in the trigonal P-31c space group. The structure is three-dimensional. Cs is bonded in a 9-coordinate geometry to nine Br atoms. There are a spread of Cs–Br bond distances ranging from 3.76–3.93 Å. La is bonded in a distorted trigonal planar geometry to three equivalent O and six equivalent Br atoms. All La–O bond lengths are 2.57 Å. All La–Br bond lengths are 3.31 Å. Ta is bonded in a 1-coordinate geometry to one O and four Br atoms. The Ta–O bond length is 1.99 Å. There are a spread of Ta–Br bond distances ranging from 2.61–2.78 Å. O is bonded in a 3-coordinate geometry to one La and two equivalent Ta atoms. There are three inequivalent Br sites. In the first Br site, Br is bonded in a 4-coordinate geometry to two equivalent Cs, one La, and one Ta atom. In the second Br site, Br is bonded in a 3-coordinate geometry to one Cs and two equivalent Ta atoms. In the third Br site, Br is bonded in a 2-coordinate geometry to two equivalent Ta atoms.
DOI: 10.17188/1276409
title: Materials Data on SbBr(OF3)2 by Materials Project

description: SbF6O2Br is beta-prime cadmium gold structured and crystallizes in the monoclinic P2/c space group. The structure is zero-dimensional and consists of two hypobromous acid;hydrate molecules and two SbF6 clusters. In each SbF6 cluster, Sb5+ is bonded in an octahedral geometry to six F1- atoms. There are a spread of Sb–F bond distances ranging from 1.90–1.95 Å. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Sb5+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one Sb5+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one Sb5+ atom.
DOI: 10.17188/1276410
title: Materials Data on K4CO4 by Materials Project

description: K4CO4 crystallizes in the tetragonal P4_2/n space group. The structure is three-dimensional. K1+ is bonded in a 6-coordinate geometry to six equivalent O2- atoms. There are a spread of K–O bond distances ranging from 2.61–2.96 Å. C4+ is bonded in a tetrahedral geometry to four equivalent O2- atoms. All C–O bond lengths are 1.44 Å. O2- is bonded in a distorted single-bond geometry to six equivalent K1+ and one C4+ atom.
DOI: 10.17188/1276411
title: Materials Data on CsPr(PO3)4 by Materials Project

description: CsPrP4O12 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Cs1+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Cs–O bond distances ranging from 3.13–3.84 Å. Pr3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Pr–O bond distances ranging from 2.42–2.55 Å. There are four inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There is two shorter (1.50 Å) and two longer (1.63 Å) P–O bond length. In the second P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.50–1.63 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.50–1.63 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There is two shorter (1.50 Å) and two longer (1.63 Å) P–O bond length. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Pr3+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Cs1+, one Pr3+, and one P5+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Cs1+, one Pr3+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cs1+ and two P5+ atoms. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Cs1+, one Pr3+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one Cs1+, one Pr3+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Cs1+, one Pr3+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to one Cs1+, one Pr3+, and one P5+ atom. In the tenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cs1+ and two P5+ atoms. In the eleventh O2- site, O2- is bonded in a distorted single-bond geometry to one Cs1+, one Pr3+, and one P5+ atom. In the twelfth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cs1+ and two P5+ atoms.
DOI: 10.17188/1276412
title: Materials Data on CsRe(Cl2O)2 by Materials Project

description: CsRe(OCl2)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Cs1+ is bonded in a 11-coordinate geometry to one O2- and ten Cl1- atoms. The Cs–O bond length is 3.60 Å. There are a spread of Cs–Cl bond distances ranging from 3.58–4.07 Å. Re7+ is bonded in a 6-coordinate geometry to two O2- and four Cl1- atoms. There is one shorter (1.72 Å) and one longer (1.73 Å) Re–O bond length. There are a spread of Re–Cl bond distances ranging from 2.32–2.51 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Cs1+ and one Re7+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one Re7+ atom. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted single-bond geometry to two equivalent Cs1+ and one Re7+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to two equivalent Cs1+ and one Re7+ atom. In the third Cl1- site, Cl1- is bonded in a 1-coordinate geometry to three equivalent Cs1+ and one Re7+ atom. In the fourth Cl1- site, Cl1- is bonded in a 1-coordinate geometry to three equivalent Cs1+ and one Re7+ atom.
DOI: 10.17188/1276413
title: Materials Data on Cs2U(Br2O)2 by Materials Project

description: Cs2U(OBr2)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Cs1+ is bonded in a 10-coordinate geometry to two equivalent O2- and eight Br1- atoms. There are one shorter (3.30 Å) and one longer (3.47 Å) Cs–O bond lengths. There are a spread of Cs–Br bond distances ranging from 3.70–4.13 Å. U6+ is bonded in a distorted linear geometry to two equivalent O2- and four Br1- atoms. Both U–O bond lengths are 1.81 Å. There are two shorter (2.83 Å) and two longer (2.84 Å) U–Br bond lengths. O2- is bonded in a distorted single-bond geometry to two equivalent Cs1+ and one U6+ atom. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 1-coordinate geometry to four equivalent Cs1+ and one U6+ atom. In the second Br1- site, Br1- is bonded in a 1-coordinate geometry to four equivalent Cs1+ and one U6+ atom.
DOI: 10.17188/1276414
title: Materials Data on TlIn3S5 by Materials Project

description: TlIn3S5 is Orthorhombic Perovskite-like structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Tl1+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Tl–S bond distances ranging from 3.20–3.89 Å. There are four inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing InS6 octahedra. The corner-sharing octahedra tilt angles range from 48–56°. There are a spread of In–S bond distances ranging from 2.58–2.77 Å. In the second In3+ site, In3+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of In–S bond distances ranging from 2.50–3.11 Å. In the third In3+ site, In3+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing InS6 octahedra. The corner-sharing octahedral tilt angles are 56°. There are two shorter (2.57 Å) and four longer (2.72 Å) In–S bond lengths. In the fourth In3+ site, In3+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing InS6 octahedra. The corner-sharing octahedral tilt angles are 48°. There are four shorter (2.62 Å) and two longer (2.76 Å) In–S bond lengths. There are five inequivalent S2- sites. In the first S2- site, S2- is bonded to one Tl1+ and four In3+ atoms to form a mixture of distorted edge and corner-sharing STlIn4 trigonal pyramids. In the second S2- site, S2- is bonded in a 5-coordinate geometry to five In3+ atoms. In the third S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent Tl1+ and three equivalent In3+ atoms. In the fourth S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent Tl1+ and three In3+ atoms. In the fifth S2- site, S2- is bonded in a 6-coordinate geometry to three equivalent Tl1+ and three In3+ atoms.
DOI: 10.17188/1276416
title: Materials Data on Cs2Ge2S5 by Materials Project

description: Cs2Ge2S5 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 9-coordinate geometry to nine S2- atoms. There are a spread of Cs–S bond distances ranging from 3.53–4.17 Å. In the second Cs1+ site, Cs1+ is bonded in a 8-coordinate geometry to nine S2- atoms. There are a spread of Cs–S bond distances ranging from 3.52–4.24 Å. There are two inequivalent Ge4+ sites. In the first Ge4+ site, Ge4+ is bonded to four S2- atoms to form corner-sharing GeS4 tetrahedra. There are a spread of Ge–S bond distances ranging from 2.14–2.28 Å. In the second Ge4+ site, Ge4+ is bonded to four S2- atoms to form corner-sharing GeS4 tetrahedra. There are a spread of Ge–S bond distances ranging from 2.14–2.29 Å. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted water-like geometry to three Cs1+ and two Ge4+ atoms. In the second S2- site, S2- is bonded in a 1-coordinate geometry to four Cs1+ and one Ge4+ atom. In the third S2- site, S2- is bonded in a distorted water-like geometry to four equivalent Cs1+ and two equivalent Ge4+ atoms. In the fourth S2- site, S2- is bonded in a 1-coordinate geometry to five Cs1+ and one Ge4+ atom. In the fifth S2- site, S2- is bonded in a 2-coordinate geometry to three Cs1+ and two Ge4+ atoms. In the sixth S2- site, S2- is bonded in a distorted water-like geometry to two equivalent Cs1+ and two equivalent Ge4+ atoms.
DOI: 10.17188/1276417
title: Materials Data on SbPC3S3N3Cl3O by Materials Project

description: C3PN3S3OSbCl3 crystallizes in the cubic I-43m space group. The structure is zero-dimensional and consists of eight antimony trichloride molecules and eight phosphoryl isothiocyanate molecules.
DOI: 10.17188/1276418
title: Materials Data on Eu2Re6S11 by Materials Project

description: Eu2Re6S11 crystallizes in the trigonal R-3c space group. The structure is three-dimensional. Eu2+ is bonded in a 10-coordinate geometry to ten S2- atoms. There are a spread of Eu–S bond distances ranging from 2.96–3.54 Å. Re3+ is bonded to five S2- atoms to form a mixture of edge and corner-sharing ReS5 square pyramids. There are a spread of Re–S bond distances ranging from 2.40–2.50 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent Eu2+ and three equivalent Re3+ atoms. In the second S2- site, S2- is bonded in a 4-coordinate geometry to two equivalent Eu2+ and two equivalent Re3+ atoms. In the third S2- site, S2- is bonded in a 7-coordinate geometry to one Eu2+ and three equivalent Re3+ atoms.
DOI: 10.17188/1276419
title: Materials Data on Cs3SrCu2C7(SN)7 by Materials Project

description: Cs3SrCu2C7(NS)7 crystallizes in the tetragonal I-42m space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 2-coordinate geometry to two equivalent N3- atoms. Both Cs–N bond lengths are 3.17 Å. In the second Cs1+ site, Cs1+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are four shorter (3.75 Å) and four longer (4.03 Å) Cs–S bond lengths. Sr2+ is bonded in a 9-coordinate geometry to nine N3- atoms. There are a spread of Sr–N bond distances ranging from 2.74–2.86 Å. Cu1+ is bonded to four S2- atoms to form corner-sharing CuS4 tetrahedra. There are a spread of Cu–S bond distances ranging from 2.32–2.37 Å. There are three inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a distorted linear geometry to one N3- and one S2- atom. The C–N bond length is 1.19 Å. The C–S bond length is 1.64 Å. In the second C4+ site, C4+ is bonded in a linear geometry to one N3- and one S2- atom. The C–N bond length is 1.18 Å. The C–S bond length is 1.66 Å. In the third C4+ site, C4+ is bonded in a distorted linear geometry to one N3- and one S2- atom. The C–N bond length is 1.18 Å. The C–S bond length is 1.65 Å. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted single-bond geometry to two equivalent Sr2+ and one C4+ atom. In the second N3- site, N3- is bonded in a distorted linear geometry to one Sr2+ and one C4+ atom. In the third N3- site, N3- is bonded in a 1-coordinate geometry to one Cs1+, one Sr2+, and one C4+ atom. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted T-shaped geometry to two equivalent Cu1+ and one C4+ atom. In the second S2- site, S2- is bonded in a 2-coordinate geometry to one Cs1+, one Cu1+, and one C4+ atom. In the third S2- site, S2- is bonded in a distorted water-like geometry to two equivalent Cs1+, one Cu1+, and one C4+ atom.
DOI: 10.17188/1276420
title: Materials Data on Mn2V2O7 (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: 10.17188/1276421
title: Materials Data on Al2AgCl5O by Materials Project

description: AgAl2OCl5 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. Ag1+ is bonded to five Cl1- atoms to form AgCl5 trigonal bipyramids that share corners with five AlCl3O tetrahedra. There are a spread of Ag–Cl bond distances ranging from 2.66–2.91 Å. There are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to one O2- and three Cl1- atoms to form AlCl3O tetrahedra that share corners with two equivalent AlCl2O2 tetrahedra and corners with three equivalent AgCl5 trigonal bipyramids. The Al–O bond length is 1.79 Å. There are one shorter (2.15 Å) and two longer (2.16 Å) Al–Cl bond lengths. In the second Al3+ site, Al3+ is bonded to two equivalent O2- and two Cl1- atoms to form AlCl2O2 tetrahedra that share corners with two equivalent AlCl3O tetrahedra, corners with two equivalent AgCl5 trigonal bipyramids, and an edgeedge with one AlCl2O2 tetrahedra. Both Al–O bond lengths are 1.82 Å. Both Al–Cl bond lengths are 2.14 Å. O2- is bonded in a distorted trigonal planar geometry to three Al3+ atoms. There are five inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a bent 120 degrees geometry to one Ag1+ and one Al3+ atom. In the second Cl1- site, Cl1- is bonded in a bent 120 degrees geometry to one Ag1+ and one Al3+ atom. In the third Cl1- site, Cl1- is bonded in a distorted bent 120 degrees geometry to one Ag1+ and one Al3+ atom. In the fourth Cl1- site, Cl1- is bonded in a distorted bent 120 degrees geometry to one Ag1+ and one Al3+ atom. In the fifth Cl1- site, Cl1- is bonded in a distorted water-like geometry to one Ag1+ and one Al3+ atom.
DOI: 10.17188/1276422
title: Materials Data on B2S3 by Materials Project

description: B2S3 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of one B2S3 sheet oriented in the (1, 0, 2) direction. there are four inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three S2- atoms. There is two shorter (1.81 Å) and one longer (1.84 Å) B–S bond length. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three S2- atoms. There are a spread of B–S bond distances ranging from 1.80–1.83 Å. In the third B3+ site, B3+ is bonded in a trigonal planar geometry to three S2- atoms. There are a spread of B–S bond distances ranging from 1.80–1.83 Å. In the fourth B3+ site, B3+ is bonded in a trigonal planar geometry to three S2- atoms. There are a spread of B–S bond distances ranging from 1.81–1.84 Å. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded in a water-like geometry to two B3+ atoms. In the second S2- site, S2- is bonded in a bent 120 degrees geometry to two B3+ atoms. In the third S2- site, S2- is bonded in a bent 120 degrees geometry to two B3+ atoms. In the fourth S2- site, S2- is bonded in a water-like geometry to two B3+ atoms. In the fifth S2- site, S2- is bonded in a water-like geometry to two B3+ atoms. In the sixth S2- site, S2- is bonded in a 2-coordinate geometry to two equivalent B3+ atoms.
DOI: 10.17188/1276423
title: Materials Data on ReC2(IO)2 by Materials Project

description: ReC2(OI)2 crystallizes in the trigonal R-3 space group. The structure is zero-dimensional and consists of three ReC2(OI)2 clusters. there are two inequivalent Re6+ sites. In the first Re6+ site, Re6+ is bonded to three equivalent C and three equivalent I1- atoms to form distorted face-sharing ReC3I3 octahedra. All Re–C bond lengths are 1.91 Å. All Re–I bond lengths are 2.85 Å. In the second Re6+ site, Re6+ is bonded to six equivalent I1- atoms to form face-sharing ReI6 octahedra. All Re–I bond lengths are 2.74 Å. C is bonded in a linear geometry to one Re6+ and one O2- atom. The C–O bond length is 1.17 Å. O2- is bonded in a single-bond geometry to one C atom. I1- is bonded in a distorted L-shaped geometry to two Re6+ atoms.