cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1732490
title: Materials Data on Hf9Re4Se by Materials Project

description: Hf9Re4Se crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Hf sites. In the first Hf site, Hf is bonded in a 1-coordinate geometry to four Re and one Se atom. There are a spread of Hf–Re bond distances ranging from 2.84–3.04 Å. The Hf–Se bond length is 2.75 Å. In the second Hf site, Hf is bonded in a distorted T-shaped geometry to two equivalent Re and one Se atom. Both Hf–Re bond lengths are 2.90 Å. The Hf–Se bond length is 3.16 Å. There are two inequivalent Re sites. In the first Re site, Re is bonded to eight Hf and four Re atoms to form distorted ReHf8Re4 cuboctahedra that share corners with four equivalent ReHf8Re4 cuboctahedra and faces with eight ReHf6Re6 cuboctahedra. There are two shorter (2.72 Å) and two longer (2.87 Å) Re–Re bond lengths. In the second Re site, Re is bonded to six equivalent Hf and six equivalent Re atoms to form face-sharing ReHf6Re6 cuboctahedra. Se is bonded in a 9-coordinate geometry to nine Hf atoms.
DOI: 10.17188/1732491
title: Materials Data on P3W2O13 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.4492833
title: RWD Mapping

description: List of RWD sources collected across Europe on hip&knee replacement, TAVI and TMVR, daVinci robot, including details on data features and variables available in the dataset
DOI: 10.5281/zenodo.4492832
title: RWD Mapping

description: List of RWD sources collected across Europe on hip&knee replacement, TAVI and TMVR, daVinci robot, including details on data features and variables available in the dataset
DOI: 10.17188/1732494
title: Materials Data on ErAgS2 by Materials Project

description: ErAgS2 crystallizes in the tetragonal I4_1md space group. The structure is three-dimensional. Er3+ is bonded to six S2- atoms to form ErS6 octahedra that share corners with four equivalent ErS6 octahedra, corners with three equivalent AgS5 trigonal bipyramids, edges with four equivalent ErS6 octahedra, and edges with six equivalent AgS5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 10–13°. There are a spread of Er–S bond distances ranging from 2.70–2.76 Å. Ag1+ is bonded to five S2- atoms to form distorted AgS5 trigonal bipyramids that share corners with three equivalent ErS6 octahedra, corners with eight equivalent AgS5 trigonal bipyramids, and edges with six equivalent ErS6 octahedra. The corner-sharing octahedra tilt angles range from 0–76°. There are a spread of Ag–S bond distances ranging from 2.70–2.84 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to three equivalent Er3+ and three equivalent Ag1+ atoms to form SEr3Ag3 octahedra that share corners with four equivalent SEr3Ag3 octahedra, corners with three equivalent SEr3Ag2 trigonal bipyramids, edges with four equivalent SEr3Ag3 octahedra, and edges with six equivalent SEr3Ag2 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 7–10°. In the second S2- site, S2- is bonded to three equivalent Er3+ and two equivalent Ag1+ atoms to form distorted SEr3Ag2 trigonal bipyramids that share corners with three equivalent SEr3Ag3 octahedra, corners with eight equivalent SEr3Ag2 trigonal bipyramids, and edges with six equivalent SEr3Ag3 octahedra. The corner-sharing octahedra tilt angles range from 0–76°.
DOI: 10.17188/1732495
title: Materials Data on NaY(C2O5)2 by Materials Project

description: NaY(C2O5)2 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. Na1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.23–2.71 Å. Y3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Y–O bond distances ranging from 2.22–2.67 Å. There are four inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.25–1.40 Å. In the second C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.26 Å) and one longer (1.38 Å) C–O bond length. In the third C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.24–1.46 Å. In the fourth C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.22–1.44 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to one Y3+ and one C4+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Y3+ and one C4+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+ and two C4+ atoms. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one Y3+, and one C4+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one Y3+, and one C4+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one Y3+, and one C4+ atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Na1+ and one C4+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Y3+, and one C4+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Y3+ and one C4+ atom. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+ and two C4+ atoms.
DOI: 10.17188/1732496
title: Materials Data on NaV5O8 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: 10.17188/1732498
title: Materials Data on Li6Mn15O32 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: 10.17188/1732499
title: Materials Data on LiMn2F7 by Materials Project

description: LiMn2F7 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Li1+ is bonded in a 5-coordinate geometry to five F1- atoms. There are a spread of Li–F bond distances ranging from 1.92–2.39 Å. There are two inequivalent Mn3+ sites. In the first Mn3+ site, Mn3+ is bonded to six F1- atoms to form a mixture of distorted edge and corner-sharing MnF6 octahedra. The corner-sharing octahedra tilt angles range from 16–51°. There are a spread of Mn–F bond distances ranging from 1.83–2.21 Å. In the second Mn3+ site, Mn3+ is bonded to six F1- atoms to form a mixture of distorted edge and corner-sharing MnF6 octahedra. The corner-sharing octahedra tilt angles range from 16–51°. There are a spread of Mn–F bond distances ranging from 1.83–2.30 Å. There are seven inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted T-shaped geometry to one Li1+ and two Mn3+ atoms. In the second F1- site, F1- is bonded in a water-like geometry to two Mn3+ atoms. In the third F1- site, F1- is bonded in a water-like geometry to one Li1+ and one Mn3+ atom. In the fourth F1- site, F1- is bonded in a distorted trigonal non-coplanar geometry to one Li1+ and two Mn3+ atoms. In the fifth F1- site, F1- is bonded in a 3-coordinate geometry to one Li1+ and two Mn3+ atoms. In the sixth F1- site, F1- is bonded in a bent 120 degrees geometry to one Li1+ and one Mn3+ atom. In the seventh F1- site, F1- is bonded in a distorted linear geometry to two Mn3+ atoms.
DOI: 10.17188/1732500
title: Materials Data on NaTi3 by Materials Project

description: NaTi3 is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Na is bonded to twelve equivalent Ti atoms to form a mixture of face and corner-sharing NaTi12 cuboctahedra. There are six shorter (3.06 Å) and six longer (3.07 Å) Na–Ti bond lengths. Ti is bonded in a 12-coordinate geometry to four equivalent Na and eight equivalent Ti atoms. There are a spread of Ti–Ti bond distances ranging from 2.83–3.30 Å.
DOI: 10.17188/1732501
title: Materials Data on Co4Sn(CO)16 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: 10.17188/1732502
title: Materials Data on LiMoP2O7 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: 10.17188/1732503
title: Materials Data on Pm2CoRu by Materials Project

description: Pm2RuCo is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Pm is bonded in a body-centered cubic geometry to four equivalent Ru and four equivalent Co atoms. All Pm–Ru bond lengths are 3.01 Å. All Pm–Co bond lengths are 3.01 Å. Ru is bonded in a body-centered cubic geometry to eight equivalent Pm atoms. Co is bonded in a body-centered cubic geometry to eight equivalent Pm atoms.
DOI: 10.17188/1732504
title: Materials Data on Ba9In4 by Materials Project

description: Ba9In4 crystallizes in the tetragonal I4/m space group. The structure is three-dimensional. there are three inequivalent Ba sites. In the first Ba site, Ba is bonded in a square co-planar geometry to four equivalent In atoms. All Ba–In bond lengths are 3.65 Å. In the second Ba site, Ba is bonded in a 3-coordinate geometry to three equivalent In atoms. There are two shorter (3.70 Å) and one longer (3.72 Å) Ba–In bond lengths. In the third Ba site, Ba is bonded in a distorted trigonal planar geometry to three equivalent In atoms. There are one shorter (3.58 Å) and two longer (3.69 Å) Ba–In bond lengths. In is bonded in a 7-coordinate geometry to seven Ba atoms.
DOI: 10.17188/1732505
title: Materials Data on Zn3Co9O16 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: 10.5517/ccdc.csd.cc269nry
title: CCDC 2035080: Experimental Crystal Structure Determination

description: Related Article: Alexey Dubovtsev|2020|CSD Communication|||
description: Related Article: Dmitry P. Zimin, Dmitry V. Dar’in, Vadim Yu. Kukushkin, Alexey Yu. Dubovtsev|2020|J.Org.Chem.|86|1748|doi:10.1021/acs.joc.0c02584
DOI: 10.17188/1732506
title: Materials Data on LiV2OF5 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: 10.5517/ccdc.csd.cc26brp0
title: CCDC 2036132: Experimental Crystal Structure Determination

description: Related Article: Thorsten Happel, Armin Berndt, Gertraud Geiseler, Werner Massa|2020|CSD Communication|||
DOI: 10.17188/1732507
title: Materials Data on Ba2HoV3O11 by Materials Project

description: Ba2HoV3O11 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.70–3.32 Å. In the second Ba2+ site, Ba2+ is bonded in a 11-coordinate geometry to eleven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.81–3.14 Å. Ho3+ is bonded in a 6-coordinate geometry to eight O2- atoms. There are a spread of Ho–O bond distances ranging from 2.23–2.92 Å. There are three inequivalent V5+ sites. In the first V5+ site, V5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of V–O bond distances ranging from 1.70–1.79 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 1.70–1.81 Å. In the third 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 1.69–1.82 Å. There are eleven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to two equivalent Ba2+ and two V5+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three Ba2+ and one V5+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three Ba2+ and one V5+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to three Ba2+ and one V5+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to one Ba2+, two equivalent Ho3+, and one V5+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to three Ba2+ and one V5+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+, two equivalent Ho3+, and one V5+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to two Ba2+ and one V5+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ba2+, one Ho3+, and one V5+ atom. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to one Ba2+, two equivalent Ho3+, and one V5+ atom. In the eleventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ba2+, one Ho3+, and one V5+ atom.
DOI: 10.5517/ccdc.csd.cc23s0c9
title: CCDC 1959490: Experimental Crystal Structure Determination

description: Related Article: Daniel Tchoń, Anna Makal, Michał Łomzik, Damian Plażuk|2020|CSD Communication|||
DOI: 10.5517/ccdc.csd.cc23s0db
title: CCDC 1959491: Experimental Crystal Structure Determination

description: Related Article: Daniel Tchoń, Anna Makal, Michał Łomzik, Damian Plażuk|2020|CSD Communication|||
DOI: 10.17188/1732508
title: Materials Data on MgSi3 by Materials Project

description: MgSi3 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Mg is bonded to twelve equivalent Si atoms to form a mixture of face and corner-sharing MgSi12 cuboctahedra. There are six shorter (2.83 Å) and six longer (2.95 Å) Mg–Si bond lengths. Si is bonded in a 4-coordinate geometry to four equivalent Mg and six equivalent Si atoms. There are two shorter (2.60 Å) and four longer (2.80 Å) Si–Si bond lengths.
DOI: 10.5517/ccdc.csd.cc26bxbt
title: CCDC 2036276: Experimental Crystal Structure Determination

description: Related Article: Jessica Pacifico and Helen Stoeckli-Evans|2020|CSD Communication|||
DOI: 10.17188/1732509
title: Materials Data on LiMnP2O7 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: 10.17188/1732510
title: Materials Data on CsPr(MoO4)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: 10.17188/1732511
title: Materials Data on Rb2U(MoO5)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: 10.5517/ccdc.csd.cc26c2f3
title: CCDC 2036434: Experimental Crystal Structure Determination

description: Related Article: Eugenia Peresypkina, Andrea Kunz, Alexander Virovets, Manfred Scheer|2020|CSD Communication|||
DOI: 10.17188/1732512
title: Materials Data on SmIn2Ni9 by Materials Project

description: SmNi9In2 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. Sm is bonded in a 8-coordinate geometry to sixteen Ni and four equivalent In atoms. There are eight shorter (3.01 Å) and eight longer (3.28 Å) Sm–Ni bond lengths. All Sm–In bond lengths are 3.28 Å. There are three inequivalent Ni sites. In the first Ni site, Ni is bonded to eight Ni and four equivalent In atoms to form NiIn4Ni8 cuboctahedra that share corners with sixteen NiSm2In2Ni8 cuboctahedra, edges with two equivalent NiIn4Ni8 cuboctahedra, and faces with twenty NiSm2In3Ni7 cuboctahedra. There are four shorter (2.39 Å) and four longer (2.48 Å) Ni–Ni bond lengths. All Ni–In bond lengths are 2.82 Å. In the second Ni site, Ni is bonded to two equivalent Sm, eight Ni, and two equivalent In atoms to form distorted NiSm2In2Ni8 cuboctahedra that share corners with twenty NiIn4Ni8 cuboctahedra, edges with six NiSm2In3Ni7 cuboctahedra, and faces with nineteen NiIn4Ni8 cuboctahedra. There are a spread of Ni–Ni bond distances ranging from 2.48–2.68 Å. Both Ni–In bond lengths are 2.84 Å. In the third Ni site, Ni is bonded to two equivalent Sm, seven Ni, and three equivalent In atoms to form distorted NiSm2In3Ni7 cuboctahedra that share corners with eighteen NiIn4Ni8 cuboctahedra, edges with nine NiSm2In2Ni8 cuboctahedra, and faces with twenty NiIn4Ni8 cuboctahedra. There are one shorter (2.40 Å) and one longer (2.43 Å) Ni–Ni bond lengths. There are one shorter (2.63 Å) and two longer (2.80 Å) Ni–In bond lengths. In is bonded in a 12-coordinate geometry to two equivalent Sm, twelve Ni, and one In atom. The In–In bond length is 2.91 Å.
DOI: 10.5517/ccdc.csd.cc26c4tk
title: CCDC 2036508: Experimental Crystal Structure Determination

description: Related Article: Hong Jiang|2020|CSD Communication|||
description: Related Article: Hong Jiang, Kuiwei Yang, Xiangxiang Zhao, Wenqiang Zhang, Yan Liu, Jianwen Jiang, Yong Cui|2020|J.Am.Chem.Soc.|143|390|doi:10.1021/jacs.0c11276
DOI: 10.17188/1732513
title: Materials Data on Fe(SiO3)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: 10.5517/ccdc.csd.cc26c4vl
title: CCDC 2036509: Experimental Crystal Structure Determination

description: Related Article: Hong Jiang|2020|CSD Communication|||
description: Related Article: Hong Jiang, Kuiwei Yang, Xiangxiang Zhao, Wenqiang Zhang, Yan Liu, Jianwen Jiang, Yong Cui|2020|J.Am.Chem.Soc.|143|390|doi:10.1021/jacs.0c11276
DOI: 10.5517/ccdc.csd.cc26c55y
title: CCDC 2036519: Experimental Crystal Structure Determination

description: Related Article: zhi xin wang|2020|CSD Communication|||
DOI: 10.17188/1732514
title: Materials Data on Li3Ni2(PO3)7 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: 10.17188/1732515
title: Materials Data on MnFeSi2 by Materials Project

description: MnFeSi2 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. Mn is bonded in a 7-coordinate geometry to four equivalent Fe and seven Si atoms. There are a spread of Mn–Fe bond distances ranging from 2.74–2.77 Å. There are a spread of Mn–Si bond distances ranging from 2.29–2.52 Å. Fe is bonded in a 4-coordinate geometry to four equivalent Mn, two equivalent Fe, and seven Si atoms. Both Fe–Fe bond lengths are 2.77 Å. There are a spread of Fe–Si bond distances ranging from 2.27–2.51 Å. There are two inequivalent Si sites. In the first Si site, Si is bonded in a 7-coordinate geometry to four equivalent Mn and three equivalent Fe atoms. In the second Si site, Si is bonded in a 5-coordinate geometry to three equivalent Mn and four equivalent Fe atoms.
DOI: 10.5517/ccdc.csd.cc26c70v
title: CCDC 2036576: Experimental Crystal Structure Determination

description: Related Article: Pavel Demakov|2020|CSD Communication|||
DOI: 10.5517/ccdc.csd.cc26c772
title: CCDC 2036583: Experimental Crystal Structure Determination

description: Related Article: Pavel Demakov|2020|CSD Communication|||
DOI: 10.17188/1732516
title: Materials Data on Li5Nb2Ni3O10 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.4492585
title: The Relationship between Vitamin D Status, Intake and Exercise Performance in UK University-level Athletes and Healthy Inactive Controls

description: The potential ergogenic effects of vitamin D (vitD) in high performing athletes has received considerable attention in the literature and media. However, little is known about non-supplemented university athletes and students residing at a higher latitude. This study aimed to investigate the effects of vitD (biochemical status and dietary intake) on exercise performance in UK university athletes and sedentary students. Physically healthy male and female university students and athletes from the University of Surrey (51.2ºN) were recruited between January and March (2018) to take part in this study. A total of 50 participants (n= 24 males, n= 26 females) were included, 34 (n=18 male, n=16 female) were university athletes competing in a variety of sports. Fasted serum vitD status and sunlight exposure were assessed using LC-MS/MS and dosimetry, respectively. Body composition was measured through the use of a dual-energy x-ray absorptiometry (DEXA) whole body scan (Hologic QDR, Hologic inc. USA). Muscular strength of the upper and lower body was assessed using dominant arm handgrip and knee extensor dynamometry (KE) of the non-dominant leg. Countermovement jump (CMJ) and aerobic fitness were measured using an Optojump and VO<sub>2max</sub> test using a stationery cycle ergometer, respectively.