cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1732517
title: Materials Data on Li8CaSn7 by Materials Project

description: Li8CaSn7 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are five inequivalent Li sites. In the first Li site, Li is bonded in a 8-coordinate geometry to two equivalent Li, one Ca, and five Sn atoms. Both Li–Li bond lengths are 2.96 Å. The Li–Ca bond length is 3.16 Å. There are one shorter (2.77 Å) and four longer (2.96 Å) Li–Sn bond lengths. In the second Li site, Li is bonded in a 9-coordinate geometry to one Ca and six Sn atoms. The Li–Ca bond length is 3.22 Å. There are a spread of Li–Sn bond distances ranging from 2.88–3.32 Å. In the third Li site, Li is bonded in a 4-coordinate geometry to two equivalent Li and five Sn atoms. Both Li–Li bond lengths are 2.98 Å. There are a spread of Li–Sn bond distances ranging from 2.87–3.28 Å. In the fourth Li site, Li is bonded in a 3-coordinate geometry to one Li, one Ca, and five Sn atoms. The Li–Li bond length is 3.01 Å. The Li–Ca bond length is 3.21 Å. There are a spread of Li–Sn bond distances ranging from 2.81–3.08 Å. In the fifth Li site, Li is bonded to eight Li and four equivalent Sn atoms to form a mixture of corner and face-sharing LiLi8Sn4 cuboctahedra. All Li–Sn bond lengths are 3.23 Å. Ca is bonded in a 10-coordinate geometry to five Li and ten Sn atoms. There are a spread of Ca–Sn bond distances ranging from 3.38–3.46 Å. There are five inequivalent Sn sites. In the first Sn site, Sn is bonded in a 6-coordinate geometry to four Li and two equivalent Sn atoms. Both Sn–Sn bond lengths are 3.08 Å. In the second Sn site, Sn is bonded in a 7-coordinate geometry to seven Li and two equivalent Sn atoms. In the third Sn site, Sn is bonded in a 9-coordinate geometry to five Li, two equivalent Ca, and one Sn atom. The Sn–Sn bond length is 2.95 Å. In the fourth Sn site, Sn is bonded in a 4-coordinate geometry to four equivalent Li and two equivalent Ca atoms. In the fifth Sn site, Sn is bonded in a 12-coordinate geometry to eight Li, two equivalent Ca, and two Sn atoms. The Sn–Sn bond length is 2.96 Å.
DOI: 10.5281/zenodo.4492584
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.
DOI: 10.17188/1732518
title: Materials Data on Te6RhI3 by Materials Project

description: RhTe6I3 crystallizes in the trigonal R-3c space group. The structure is one-dimensional and consists of three RhTe6I3 ribbons oriented in the (0, 0, 1) direction. Rh3+ is bonded in an octahedral geometry to six equivalent Te atoms. All Rh–Te bond lengths are 2.69 Å. Te is bonded in a distorted rectangular see-saw-like geometry to one Rh3+, two equivalent Te, and one I1- atom. Both Te–Te bond lengths are 2.94 Å. The Te–I bond length is 3.10 Å. I1- is bonded in a distorted L-shaped geometry to two equivalent Te atoms.
DOI: 10.17188/1732519
title: Materials Data on GaHg3 by Materials Project

description: Hg3Ga crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Hg is bonded in a 12-coordinate geometry to eight equivalent Hg and four equivalent Ga atoms. There are a spread of Hg–Hg bond distances ranging from 3.27–3.37 Å. There are two shorter (3.25 Å) and two longer (3.32 Å) Hg–Ga bond lengths. Ga is bonded to twelve equivalent Hg atoms to form a mixture of distorted corner and face-sharing GaHg12 cuboctahedra.
DOI: 10.6073/pasta/6846fc768175ec3d3203110072a0e8e9
title: Jornada Basin LTER: Wireless meteorological station at NPP C-GRAV site: 5-minute summary wind and air temperature data: 2013 - ongoing

description: 5-minute summary data at NPP C-GRAV met station. Average air temperature, wind speed and wind direction are measured and calculated based on 1-second scan rate of all sensors located at an automated meteorological station installed at Jornada LTER NPP C-GRAV site. Wind speed is measured at 75 cm, 150 cm, and 300 cm, wind direction at approximately 3m, and air temperature at approximate 2.5m. This climate station is operated by the Jornada LTER Program. This is an ONGOING dataset.
DOI: 10.17188/1732520
title: Materials Data on Ba2Mn3AlO7 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: 10.17188/1732521
title: Materials Data on BaAlO3 by Materials Project

description: BaAlO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Ba is bonded to twelve equivalent O atoms to form BaO12 cuboctahedra that share corners with twelve equivalent BaO12 cuboctahedra, faces with six equivalent BaO12 cuboctahedra, and faces with eight equivalent AlO6 octahedra. All Ba–O bond lengths are 2.80 Å. Al is bonded to six equivalent O atoms to form AlO6 octahedra that share corners with six equivalent AlO6 octahedra and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Al–O bond lengths are 1.98 Å. O is bonded in a distorted linear geometry to four equivalent Ba and two equivalent Al atoms.
DOI: 10.17188/1732524
title: Materials Data on Co2Br3(N2O)3 by Materials Project

description: Co2N5O2Br2ONBr crystallizes in the monoclinic P2_1 space group. The structure is one-dimensional and consists of two nitrosyl bromide molecules and two Co2N5O2Br2 ribbons oriented in the (0, 0, 1) direction. In each Co2N5O2Br2 ribbon, there are two inequivalent Co+3.50+ sites. In the first Co+3.50+ site, Co+3.50+ is bonded in a tetrahedral geometry to three N+1.67- and one O2- atom. There are a spread of Co–N bond distances ranging from 1.59–1.84 Å. The Co–O bond length is 1.78 Å. In the second Co+3.50+ site, Co+3.50+ is bonded in a trigonal planar geometry to two N+1.67- and one O2- atom. Both Co–N bond lengths are 1.74 Å. The Co–O bond length is 1.73 Å. There are five inequivalent N+1.67- sites. In the first N+1.67- site, N+1.67- is bonded in a single-bond geometry to one Co+3.50+ atom. In the second N+1.67- site, N+1.67- is bonded in a distorted single-bond geometry to one Co+3.50+ and one Br3+ atom. The N–Br bond length is 1.89 Å. In the third N+1.67- site, N+1.67- is bonded in a bent 120 degrees geometry to one Co+3.50+ and one O2- atom. The N–O bond length is 1.19 Å. In the fourth N+1.67- site, N+1.67- is bonded in a distorted bent 120 degrees geometry to one Co+3.50+ and one Br3+ atom. The N–Br bond length is 1.81 Å. In the fifth N+1.67- site, N+1.67- is bonded in a distorted single-bond geometry to one Co+3.50+ and one Br3+ atom. The N–Br bond length is 1.83 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one N+1.67- atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to two Co+3.50+ atoms. There are two inequivalent Br3+ sites. In the first Br3+ site, Br3+ is bonded in a bent 120 degrees geometry to two N+1.67- atoms. In the second Br3+ site, Br3+ is bonded in a distorted single-bond geometry to one N+1.67- atom.
DOI: 10.17188/1732525
title: Materials Data on Sm4CdIr by Materials Project

description: Sm4IrCd crystallizes in the cubic F-43m space group. The structure is three-dimensional. there are three inequivalent Sm sites. In the first Sm site, Sm is bonded in a 3-coordinate geometry to three equivalent Ir and three equivalent Cd atoms. All Sm–Ir bond lengths are 2.89 Å. All Sm–Cd bond lengths are 3.52 Å. In the second Sm site, Sm is bonded in a distorted bent 150 degrees geometry to two equivalent Ir and two equivalent Cd atoms. Both Sm–Ir bond lengths are 2.86 Å. Both Sm–Cd bond lengths are 3.58 Å. In the third Sm site, Sm is bonded in a 4-coordinate geometry to two equivalent Ir and two equivalent Cd atoms. Both Sm–Ir bond lengths are 3.55 Å. Both Sm–Cd bond lengths are 3.34 Å. Ir is bonded in a 6-coordinate geometry to nine Sm atoms. Cd is bonded to nine Sm and three equivalent Cd atoms to form a mixture of distorted corner and face-sharing CdSm9Cd3 cuboctahedra. All Cd–Cd bond lengths are 3.17 Å.
DOI: 10.17188/1732526
title: Materials Data on SiAgO3 by Materials Project

description: AgSiO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Ag2+ is bonded to twelve equivalent O2- atoms to form AgO12 cuboctahedra that share corners with twelve equivalent AgO12 cuboctahedra, faces with six equivalent AgO12 cuboctahedra, and faces with eight equivalent SiO6 octahedra. All Ag–O bond lengths are 2.56 Å. Si4+ is bonded to six equivalent O2- atoms to form SiO6 octahedra that share corners with six equivalent SiO6 octahedra and faces with eight equivalent AgO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Si–O bond lengths are 1.81 Å. O2- is bonded in a distorted linear geometry to four equivalent Ag2+ and two equivalent Si4+ atoms.
DOI: 10.17188/1732527
title: Materials Data on Sc5(Si5Ir2)2 by Materials Project

description: Sc5Ir4Si10 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. there are three inequivalent Sc+2.40+ sites. In the first Sc+2.40+ site, Sc+2.40+ is bonded to twelve Si+2.40- atoms to form distorted ScSi12 cuboctahedra that share corners with eight equivalent IrSi5 trigonal bipyramids, edges with eight equivalent ScSi8 hexagonal bipyramids, faces with two equivalent ScSi12 cuboctahedra, and faces with four equivalent IrSi5 trigonal bipyramids. There are eight shorter (2.77 Å) and four longer (3.22 Å) Sc–Si bond lengths. In the second Sc+2.40+ site, Sc+2.40+ is bonded to eight Si+2.40- atoms to form distorted ScSi8 hexagonal bipyramids that share corners with four equivalent IrSi5 trigonal bipyramids, edges with four equivalent ScSi12 cuboctahedra, faces with two equivalent ScSi8 hexagonal bipyramids, and faces with four equivalent IrSi5 trigonal bipyramids. There are a spread of Sc–Si bond distances ranging from 2.80–3.02 Å. In the third Sc+2.40+ site, Sc+2.40+ is bonded in a 10-coordinate geometry to ten Si+2.40- atoms. There are a spread of Sc–Si bond distances ranging from 3.10–3.24 Å. Ir3+ is bonded to five Si+2.40- atoms to form distorted IrSi5 trigonal bipyramids that share corners with two equivalent ScSi12 cuboctahedra, corners with two equivalent ScSi8 hexagonal bipyramids, corners with five equivalent IrSi5 trigonal bipyramids, a faceface with one ScSi12 cuboctahedra, and faces with two equivalent ScSi8 hexagonal bipyramids. There are a spread of Ir–Si bond distances ranging from 2.37–2.45 Å. There are three inequivalent Si+2.40- sites. In the first Si+2.40- site, Si+2.40- is bonded in a 2-coordinate geometry to six Sc+2.40+, two equivalent Ir3+, and one Si+2.40- atom. The Si–Si bond length is 2.30 Å. In the second Si+2.40- site, Si+2.40- is bonded in a 2-coordinate geometry to five Sc+2.40+ and two equivalent Ir3+ atoms. In the third Si+2.40- site, Si+2.40- is bonded in a 2-coordinate geometry to four Sc+2.40+, two equivalent Ir3+, and two equivalent Si+2.40- atoms. Both Si–Si bond lengths are 2.66 Å.
DOI: 10.17188/1732528
title: Materials Data on U2ClO9 by Materials Project

description: U2O9Cl crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of two U2O9Cl clusters. there are two inequivalent U sites. In the first U site, U is bonded in a 3-coordinate geometry to six O and one Cl atom. There are a spread of U–O bond distances ranging from 1.83–2.33 Å. The U–Cl bond length is 2.85 Å. In the second U site, U is bonded in a 6-coordinate geometry to six O and one Cl atom. There are a spread of U–O bond distances ranging from 1.84–2.29 Å. The U–Cl bond length is 2.93 Å. There are nine inequivalent O sites. In the first O site, O is bonded in a bent 120 degrees geometry to two U atoms. In the second O site, O is bonded in a single-bond geometry to one U atom. In the third O site, O is bonded in a single-bond geometry to one U atom. In the fourth O site, O is bonded in a single-bond geometry to one U atom. In the fifth O site, O is bonded in a single-bond geometry to one U atom. In the sixth O site, O is bonded in a single-bond geometry to one U atom. In the seventh O site, O is bonded in a single-bond geometry to one U atom. In the eighth O site, O is bonded in a single-bond geometry to one U atom. In the ninth O site, O is bonded in a trigonal planar geometry to three U atoms. Cl is bonded in an L-shaped geometry to two U atoms.
DOI: 10.17188/1732529
title: Materials Data on CeBeSiHO5 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: 10.17188/1732531
title: Materials Data on MgAu2 by Materials Project

description: Au2Mg crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Mg2+ is bonded in a 9-coordinate geometry to nine Au1- atoms. There are a spread of Mg–Au bond distances ranging from 2.82–3.03 Å. There are two inequivalent Au1- sites. In the first Au1- site, Au1- is bonded in a 4-coordinate geometry to four equivalent Mg2+ atoms. In the second Au1- site, Au1- is bonded in a 12-coordinate geometry to five equivalent Mg2+ atoms.
DOI: 10.17188/1732532
title: Materials Data on Ag(MoSe)3 by Materials Project

description: Ag(MoSe)3 crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional. Mo is bonded in a distorted see-saw-like geometry to four equivalent Se atoms. There are a spread of Mo–Se bond distances ranging from 2.61–2.71 Å. Ag is bonded in a 12-coordinate geometry to six equivalent Se atoms. All Ag–Se bond lengths are 3.12 Å. Se is bonded in a 6-coordinate geometry to four equivalent Mo and two equivalent Ag atoms.
DOI: 10.17188/1732533
title: Materials Data on TmGaPd2 by Materials Project

description: TmPd2Ga is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Tm is bonded in a body-centered cubic geometry to eight equivalent Pd atoms. All Tm–Pd bond lengths are 2.84 Å. Pd is bonded in a body-centered cubic geometry to four equivalent Tm and four equivalent Ga atoms. All Pd–Ga bond lengths are 2.84 Å. Ga is bonded in a distorted body-centered cubic geometry to eight equivalent Pd atoms.
DOI: 10.17188/1732534
title: Materials Data on Rb3CrO8 by Materials Project

description: Rb3CrO8 crystallizes in the tetragonal I-42m space group. The structure is three-dimensional. there are two inequivalent Rb sites. In the first Rb site, Rb is bonded in a 4-coordinate geometry to twelve O atoms. There are a spread of Rb–O bond distances ranging from 2.85–3.33 Å. In the second Rb site, Rb is bonded to eight O atoms to form RbO8 hexagonal bipyramids that share corners with four equivalent CrO8 hexagonal bipyramids, corners with four equivalent ORb3CrO trigonal bipyramids, and edges with two equivalent CrO8 hexagonal bipyramids. There are four shorter (2.90 Å) and four longer (3.03 Å) Rb–O bond lengths. Cr is bonded to eight O atoms to form distorted CrO8 hexagonal bipyramids that share corners with four equivalent RbO8 hexagonal bipyramids, corners with four equivalent ORb3CrO trigonal bipyramids, and edges with two equivalent RbO8 hexagonal bipyramids. There is four shorter (1.91 Å) and four longer (2.01 Å) Cr–O bond length. There are two inequivalent O sites. In the first O site, O is bonded in a 1-coordinate geometry to five Rb, one Cr, and one O atom. The O–O bond length is 1.45 Å. In the second O site, O is bonded to three Rb, one Cr, and one O atom to form distorted ORb3CrO trigonal bipyramids that share a cornercorner with one RbO8 hexagonal bipyramid, a cornercorner with one CrO8 hexagonal bipyramid, corners with ten equivalent ORb3CrO trigonal bipyramids, and an edgeedge with one ORb3CrO trigonal bipyramid.
DOI: 10.17188/1732535
title: Materials Data on CaGaH4 by Materials Project

description: CaGaH4 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. Ca2+ is bonded in a 4-coordinate geometry to four H1- atoms. There are a spread of Ca–H bond distances ranging from 2.24–2.30 Å. Ga2+ is bonded in a tetrahedral geometry to four H1- atoms. There are a spread of Ga–H bond distances ranging from 1.59–1.61 Å. There are four inequivalent H1- sites. In the first H1- site, H1- is bonded in a distorted bent 150 degrees geometry to one Ca2+ and one Ga2+ atom. In the second H1- site, H1- is bonded in a bent 120 degrees geometry to one Ca2+ and one Ga2+ atom. In the third H1- site, H1- is bonded in a bent 150 degrees geometry to one Ca2+ and one Ga2+ atom. In the fourth H1- site, H1- is bonded in a bent 120 degrees geometry to one Ca2+ and one Ga2+ atom.
DOI: 10.17188/1732537
title: Materials Data on Nb3SnH2 by Materials Project

description: Nb3SnH2 crystallizes in the orthorhombic Ama2 space group. The structure is three-dimensional. there are three inequivalent Nb sites. In the first Nb site, Nb is bonded in a distorted trigonal non-coplanar geometry to four equivalent Sn and three H atoms. There are a spread of Nb–Sn bond distances ranging from 3.02–3.09 Å. All Nb–H bond lengths are 1.95 Å. In the second Nb site, Nb is bonded in a bent 120 degrees geometry to four equivalent Sn and two equivalent H atoms. There are two shorter (3.02 Å) and two longer (3.09 Å) Nb–Sn bond lengths. Both Nb–H bond lengths are 1.95 Å. In the third Nb site, Nb is bonded in a distorted trigonal non-coplanar geometry to four equivalent Sn and three H atoms. There are a spread of Nb–Sn bond distances ranging from 3.02–3.10 Å. All Nb–H bond lengths are 1.94 Å. Sn is bonded to twelve Nb atoms to form SnNb12 cuboctahedra that share corners with four equivalent HNb4 tetrahedra, edges with six equivalent SnNb12 cuboctahedra, faces with eight equivalent SnNb12 cuboctahedra, and faces with four equivalent HNb4 tetrahedra. There are two inequivalent H sites. In the first H site, H is bonded to four Nb atoms to form distorted HNb4 tetrahedra that share corners with four equivalent SnNb12 cuboctahedra, edges with two equivalent HNb4 tetrahedra, and faces with four equivalent SnNb12 cuboctahedra. In the second H site, H is bonded in a 4-coordinate geometry to four Nb atoms.
DOI: 10.17188/1732538
title: Materials Data on Th5C by Materials Project

description: CTh5 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are three inequivalent Th sites. In the first Th site, Th is bonded to twelve Th atoms to form ThTh12 cuboctahedra that share corners with nine equivalent ThTh12 cuboctahedra, corners with six equivalent CTh6 octahedra, edges with fifteen ThTh12 cuboctahedra, faces with twelve ThTh12 cuboctahedra, and a faceface with one CTh6 octahedra. The corner-sharing octahedral tilt angles are 44°. There are a spread of Th–Th bond distances ranging from 3.58–3.71 Å. In the second Th site, Th is bonded to twelve Th atoms to form a mixture of edge, corner, and face-sharing ThTh12 cuboctahedra. All Th–Th bond lengths are 3.59 Å. In the third Th site, Th is bonded in a distorted T-shaped geometry to three equivalent Th and three equivalent C atoms. All Th–C bond lengths are 2.57 Å. C is bonded to six equivalent Th atoms to form CTh6 octahedra that share corners with twelve equivalent ThTh12 cuboctahedra, edges with six equivalent CTh6 octahedra, and faces with two equivalent ThTh12 cuboctahedra.
DOI: 10.17188/1732540
title: Materials Data on AlCu3(BiO3)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: 10.17188/1732542
title: Materials Data on SnO2 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: 10.17188/1732543
title: Materials Data on ZrPd3F6 by Materials Project

description: ZrPd3F6 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Zr is bonded in an octahedral geometry to six F atoms. There are a spread of Zr–F bond distances ranging from 2.04–2.07 Å. There are three inequivalent Pd sites. In the first Pd site, Pd is bonded in a linear geometry to two equivalent F atoms. Both Pd–F bond lengths are 2.10 Å. In the second Pd site, Pd is bonded in a linear geometry to two equivalent F atoms. Both Pd–F bond lengths are 2.11 Å. In the third Pd site, Pd is bonded in a linear geometry to two equivalent F atoms. Both Pd–F bond lengths are 2.12 Å. There are three inequivalent F sites. In the first F site, F is bonded in a water-like geometry to one Zr and one Pd atom. In the second F site, F is bonded in a bent 150 degrees geometry to one Zr and one Pd atom. In the third F site, F is bonded in a bent 120 degrees geometry to one Zr and one Pd atom.