cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1188471
title: Materials Data on RbTa(CuSe2)2 by Materials Project

description: RbTa(CuSe2)2 crystallizes in the orthorhombic Ama2 space group. The structure is three-dimensional. Rb1+ is bonded in a 9-coordinate geometry to nine Se2- atoms. There are a spread of Rb–Se bond distances ranging from 3.58–3.95 Å. Ta5+ is bonded to four Se2- atoms to form TaSe4 tetrahedra that share edges with four CuSe4 tetrahedra. There are a spread of Ta–Se bond distances ranging from 2.42–2.47 Å. There are two inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to four Se2- atoms to form CuSe4 tetrahedra that share corners with six CuSe4 tetrahedra and edges with two equivalent TaSe4 tetrahedra. There are two shorter (2.46 Å) and two longer (2.47 Å) Cu–Se bond lengths. In the second Cu1+ site, Cu1+ is bonded to four Se2- atoms to form CuSe4 tetrahedra that share corners with four equivalent CuSe4 tetrahedra and edges with two equivalent TaSe4 tetrahedra. There are three shorter (2.46 Å) and one longer (2.47 Å) Cu–Se bond lengths. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 6-coordinate geometry to four equivalent Rb1+, one Ta5+, and one Cu1+ atom. In the second Se2- site, Se2- is bonded in a 5-coordinate geometry to one Rb1+, one Ta5+, and three Cu1+ atoms. In the third Se2- site, Se2- is bonded in a 3-coordinate geometry to two equivalent Rb1+, one Ta5+, and two Cu1+ atoms.
DOI: 10.17188/1188472
title: Materials Data on Pr2AlCo2 by Materials Project

description: Pr2Co2Al crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. Pr is bonded in a 6-coordinate geometry to six equivalent Co atoms. There are four shorter (2.98 Å) and two longer (3.10 Å) Pr–Co bond lengths. Co is bonded in a 2-coordinate geometry to six equivalent Pr, one Co, and two equivalent Al atoms. The Co–Co bond length is 2.59 Å. Both Co–Al bond lengths are 2.52 Å. Al is bonded in a 12-coordinate geometry to four equivalent Co atoms.
DOI: 10.17188/1188473
title: Materials Data on Pr2AlCo2 by Materials Project

description: Pr2Co2Al crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Pr is bonded in a 6-coordinate geometry to six equivalent Co atoms. There are a spread of Pr–Co bond distances ranging from 2.95–3.05 Å. Co is bonded in a 9-coordinate geometry to six equivalent Pr, one Co, and two equivalent Al atoms. The Co–Co bond length is 2.42 Å. There are one shorter (2.57 Å) and one longer (2.58 Å) Co–Al bond lengths. Al is bonded in a 12-coordinate geometry to four equivalent Co atoms.
DOI: 10.17188/1188474
title: Materials Data on CdPt by Materials Project

description: PtCd is Tetraauricupride structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Pt2- is bonded in a distorted body-centered cubic geometry to eight equivalent Cd2+ atoms. All Pt–Cd bond lengths are 2.89 Å. Cd2+ is bonded in a body-centered cubic geometry to eight equivalent Pt2- atoms.
DOI: 10.17188/1188475
title: Materials Data on LiYbGe2 by Materials Project

description: LiYbGe2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Li is bonded in a 5-coordinate geometry to five Ge atoms. There are a spread of Li–Ge bond distances ranging from 2.60–2.77 Å. Yb is bonded in a 6-coordinate geometry to nine Ge atoms. There are a spread of Yb–Ge bond distances ranging from 3.05–3.37 Å. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 1-coordinate geometry to two equivalent Li, five equivalent Yb, and two equivalent Ge atoms. Both Ge–Ge bond lengths are 2.50 Å. In the second Ge site, Ge is bonded in a 9-coordinate geometry to three equivalent Li, four equivalent Yb, and two equivalent Ge atoms.
DOI: 10.5281/zenodo.3752080
title: IODP Expedition 362 Formation temperature

description: Formation temperature was measured by the advanced piston corer temperature tool (APCT-3), Sediment Temperature Tool (SET), or sediment temperature pressure tool (SETP) and reduced to in situ temperature and (for SETP) pressure estimates. These data are compiled per instrument run and assigned to a core (the core cut with the APCT-3 cutting shoe or the core following the SET deployment).
DOI: 10.17188/1188476
title: Materials Data on SmAl4Ni by Materials Project

description: SmNiAl4 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Sm is bonded in a 9-coordinate geometry to two equivalent Ni and thirteen Al atoms. Both Sm–Ni bond lengths are 3.24 Å. There are a spread of Sm–Al bond distances ranging from 3.02–3.35 Å. Ni is bonded in a 7-coordinate geometry to two equivalent Sm and seven Al atoms. There are a spread of Ni–Al bond distances ranging from 2.31–2.49 Å. There are three inequivalent Al sites. In the first Al site, Al is bonded in a 10-coordinate geometry to four equivalent Sm and six Al atoms. There are four shorter (2.90 Å) and two longer (3.00 Å) Al–Al bond lengths. In the second Al site, Al is bonded in a distorted single-bond geometry to three equivalent Sm, one Ni, and four equivalent Al atoms. In the third Al site, Al is bonded in a 3-coordinate geometry to three equivalent Sm, three equivalent Ni, and one Al atom.
DOI: 10.5281/zenodo.3752079
title: IODP Expedition 362 Formation temperature

description: Formation temperature was measured by the advanced piston corer temperature tool (APCT-3), Sediment Temperature Tool (SET), or sediment temperature pressure tool (SETP) and reduced to in situ temperature and (for SETP) pressure estimates. These data are compiled per instrument run and assigned to a core (the core cut with the APCT-3 cutting shoe or the core following the SET deployment).
DOI: 10.17188/1188477
title: Materials Data on LiAlAg2 by Materials Project

description: LiAlAg2 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Li is bonded in a body-centered cubic geometry to eight equivalent Ag atoms. All Li–Ag bond lengths are 2.75 Å. Ag is bonded in a body-centered cubic geometry to four equivalent Li and four equivalent Al atoms. All Ag–Al bond lengths are 2.75 Å. Al is bonded in a body-centered cubic geometry to eight equivalent Ag atoms.
DOI: 10.17188/1188478
title: Materials Data on Ba3P14 by Materials Project

description: Ba3P14 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 7-coordinate geometry to ten P+0.43- atoms. There are a spread of Ba–P bond distances ranging from 3.33–3.77 Å. In the second Ba2+ site, Ba2+ is bonded in a body-centered cubic geometry to eight P+0.43- atoms. There are a spread of Ba–P bond distances ranging from 3.31–3.44 Å. There are seven inequivalent P+0.43- sites. In the first P+0.43- site, P+0.43- is bonded in a 5-coordinate geometry to two equivalent Ba2+ and three P+0.43- atoms. There are a spread of P–P bond distances ranging from 2.17–2.31 Å. In the second P+0.43- site, P+0.43- is bonded in a 4-coordinate geometry to one Ba2+ and three P+0.43- atoms. There are one shorter (2.17 Å) and one longer (2.24 Å) P–P bond lengths. In the third P+0.43- site, P+0.43- is bonded in a see-saw-like geometry to two Ba2+ and two P+0.43- atoms. There are one shorter (2.16 Å) and one longer (2.20 Å) P–P bond lengths. In the fourth P+0.43- site, P+0.43- is bonded in a 5-coordinate geometry to two Ba2+ and three P+0.43- atoms. In the fifth P+0.43- site, P+0.43- is bonded to one Ba2+ and three P+0.43- atoms to form distorted corner-sharing PBaP3 tetrahedra. Both P–P bond lengths are 2.21 Å. In the sixth P+0.43- site, P+0.43- is bonded to three Ba2+ and two P+0.43- atoms to form PBa3P2 trigonal bipyramids that share corners with two equivalent PBaP3 tetrahedra, corners with four PBa3P2 trigonal bipyramids, and edges with three PBa3P2 trigonal bipyramids. In the seventh P+0.43- site, P+0.43- is bonded to three Ba2+ and two P+0.43- atoms to form PBa3P2 trigonal bipyramids that share corners with two equivalent PBaP3 tetrahedra, corners with six PBa3P2 trigonal bipyramids, and edges with two equivalent PBa3P2 trigonal bipyramids.
DOI: 10.17188/1188479
title: Materials Data on KHg11 by Materials Project

description: KHg11 crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. K is bonded to twelve Hg atoms to form KHg12 cuboctahedra that share corners with four equivalent HgHg12 cuboctahedra and corners with eight equivalent KHg12 cuboctahedra. All K–Hg bond lengths are 3.93 Å. There are seven inequivalent Hg sites. In the first Hg site, Hg is bonded in a 6-coordinate geometry to six Hg atoms. There are three shorter (3.17 Å) and three longer (3.24 Å) Hg–Hg bond lengths. In the second Hg site, Hg is bonded to twelve Hg atoms to form distorted HgHg12 cuboctahedra that share corners with twelve equivalent KHg12 cuboctahedra. All Hg–Hg bond lengths are 3.41 Å. In the third Hg site, Hg is bonded in a 10-coordinate geometry to two equivalent K and eight Hg atoms. There are two shorter (3.22 Å) and four longer (3.31 Å) Hg–Hg bond lengths. In the fourth Hg site, Hg is bonded in a 1-coordinate geometry to one K and nine Hg atoms. All Hg–Hg bond lengths are 3.41 Å. In the fifth Hg site, Hg is bonded in a 1-coordinate geometry to one K and nine Hg atoms. The Hg–K bond length is 3.93 Å. There are four shorter (3.31 Å) and four longer (3.41 Å) Hg–Hg bond lengths. In the sixth Hg site, Hg is bonded in a 1-coordinate geometry to one K and nine Hg atoms. There are four shorter (3.31 Å) and three longer (3.41 Å) Hg–Hg bond lengths. In the seventh Hg site, Hg is bonded in a 1-coordinate geometry to one K and nine Hg atoms. The Hg–K bond length is 3.93 Å. There are four shorter (3.31 Å) and four longer (3.41 Å) Hg–Hg bond lengths.
DOI: 10.17188/1188480
title: Materials Data on RbHg11 by Materials Project

description: RbHg11 crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Rb is bonded to twelve Hg atoms to form RbHg12 cuboctahedra that share corners with four equivalent HgHg12 cuboctahedra and corners with eight equivalent RbHg12 cuboctahedra. There are eight shorter (3.96 Å) and four longer (3.97 Å) Rb–Hg bond lengths. There are four inequivalent Hg sites. In the first Hg site, Hg is bonded to twelve equivalent Hg atoms to form distorted HgHg12 cuboctahedra that share corners with twelve equivalent RbHg12 cuboctahedra. All Hg–Hg bond lengths are 3.42 Å. In the second Hg site, Hg is bonded in a 6-coordinate geometry to six Hg atoms. There are three shorter (3.20 Å) and three longer (3.26 Å) Hg–Hg bond lengths. In the third Hg site, Hg is bonded in a distorted single-bond geometry to one Rb and five Hg atoms. All Hg–Hg bond lengths are 3.34 Å. In the fourth Hg site, Hg is bonded in a 10-coordinate geometry to two equivalent Rb and eight Hg atoms. Both Hg–Hg bond lengths are 3.23 Å.
DOI: 10.17188/1188481
title: Materials Data on CaSn2Ir by Materials Project

description: CaIrSn2 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Ca is bonded in a 1-coordinate geometry to three equivalent Ir and ten equivalent Sn atoms. There are one shorter (3.06 Å) and two longer (3.24 Å) Ca–Ir bond lengths. There are a spread of Ca–Sn bond distances ranging from 3.26–3.54 Å. Ir is bonded in a 9-coordinate geometry to three equivalent Ca and six equivalent Sn atoms. There are two shorter (2.76 Å) and four longer (2.78 Å) Ir–Sn bond lengths. Sn is bonded in a 12-coordinate geometry to five equivalent Ca and three equivalent Ir atoms.
DOI: 10.17188/1188482
title: Materials Data on CaSn2Pd by Materials Project

description: CaPdSn2 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Ca is bonded in a 5-coordinate geometry to three equivalent Pd and ten equivalent Sn atoms. There are one shorter (3.09 Å) and two longer (3.39 Å) Ca–Pd bond lengths. There are four shorter (3.26 Å) and six longer (3.61 Å) Ca–Sn bond lengths. Pd is bonded in a 9-coordinate geometry to three equivalent Ca and six equivalent Sn atoms. There are four shorter (2.81 Å) and two longer (2.83 Å) Pd–Sn bond lengths. Sn is bonded in a 5-coordinate geometry to five equivalent Ca and three equivalent Pd atoms.
DOI: 10.17188/1188483
title: Materials Data on CaSn2Rh by Materials Project

description: CaRhSn2 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Ca is bonded in a 1-coordinate geometry to three equivalent Rh and ten equivalent Sn atoms. There are one shorter (3.04 Å) and two longer (3.27 Å) Ca–Rh bond lengths. There are a spread of Ca–Sn bond distances ranging from 3.26–3.54 Å. Rh is bonded in a 9-coordinate geometry to three equivalent Ca and six equivalent Sn atoms. There are two shorter (2.76 Å) and four longer (2.78 Å) Rh–Sn bond lengths. Sn is bonded in a 12-coordinate geometry to five equivalent Ca and three equivalent Rh atoms.
DOI: 10.17188/1188484
title: Materials Data on Ce2CdPt2 by Materials Project

description: Ce2Pt2Cd crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. Ce is bonded in a 6-coordinate geometry to six equivalent Pt and four equivalent Cd atoms. There are two shorter (2.90 Å) and four longer (3.04 Å) Ce–Pt bond lengths. All Ce–Cd bond lengths are 3.47 Å. Pt is bonded in a 9-coordinate geometry to six equivalent Ce and two equivalent Cd atoms. Both Pt–Cd bond lengths are 3.08 Å. Cd is bonded to eight equivalent Ce and four equivalent Pt atoms to form a mixture of face and corner-sharing CdCe8Pt4 cuboctahedra.
DOI: 10.17188/1188485
title: Materials Data on Ce2CdPd2 by Materials Project

description: Ce2Pd2Cd crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. Ce is bonded in a 6-coordinate geometry to six equivalent Pd and four equivalent Cd atoms. There are two shorter (2.91 Å) and four longer (3.07 Å) Ce–Pd bond lengths. All Ce–Cd bond lengths are 3.47 Å. Pd is bonded in a 9-coordinate geometry to six equivalent Ce, one Pd, and two equivalent Cd atoms. The Pd–Pd bond length is 2.89 Å. Both Pd–Cd bond lengths are 3.07 Å. Cd is bonded to eight equivalent Ce and four equivalent Pd atoms to form a mixture of face and corner-sharing CdCe8Pd4 cuboctahedra.
DOI: 10.17188/1188486
title: Materials Data on HoSnRh by Materials Project

description: HoRhSn crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Ho is bonded in a 11-coordinate geometry to five Rh and six equivalent Sn atoms. There are four shorter (2.99 Å) and one longer (3.08 Å) Ho–Rh bond lengths. There are two shorter (3.15 Å) and four longer (3.30 Å) Ho–Sn bond lengths. There are two inequivalent Rh sites. In the first Rh site, Rh is bonded in a 9-coordinate geometry to three equivalent Ho and six equivalent Sn atoms. All Rh–Sn bond lengths are 2.76 Å. In the second Rh site, Rh is bonded in a 9-coordinate geometry to six equivalent Ho and three equivalent Sn atoms. All Rh–Sn bond lengths are 2.84 Å. Sn is bonded in a 10-coordinate geometry to six equivalent Ho and four Rh atoms.
DOI: 10.17188/1188487
title: Materials Data on YbSnRh by Materials Project

description: YbRhSn crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Yb is bonded in a 11-coordinate geometry to five Rh and six equivalent Sn atoms. There are one shorter (2.99 Å) and four longer (3.03 Å) Yb–Rh bond lengths. There are two shorter (3.19 Å) and four longer (3.34 Å) Yb–Sn bond lengths. There are two inequivalent Rh sites. In the first Rh site, Rh is bonded in a 9-coordinate geometry to three equivalent Yb and six equivalent Sn atoms. All Rh–Sn bond lengths are 2.80 Å. In the second Rh site, Rh is bonded in a 9-coordinate geometry to six equivalent Yb and three equivalent Sn atoms. All Rh–Sn bond lengths are 2.75 Å. Sn is bonded in a 10-coordinate geometry to six equivalent Yb and four Rh atoms.
DOI: 10.5281/zenodo.3754955
title: IODP Expedition 362 Core orientation

description: Core orientation data were measured downhole during advanced piston corer (APC) coring, either by Minex FlexIT or Icefield MI-5 core orientation tool. These tools measure magnetic strength and orientation, 3-axis accelerometer data, and tool temperature data.
DOI: 10.17188/1188488
title: Materials Data on TmSnRh by Materials Project

description: TmRhSn crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Tm is bonded in a 11-coordinate geometry to five Rh and six equivalent Sn atoms. There are four shorter (2.97 Å) and one longer (3.06 Å) Tm–Rh bond lengths. There are two shorter (3.13 Å) and four longer (3.28 Å) Tm–Sn bond lengths. There are two inequivalent Rh sites. In the first Rh site, Rh is bonded in a 9-coordinate geometry to three equivalent Tm and six equivalent Sn atoms. All Rh–Sn bond lengths are 2.75 Å. In the second Rh site, Rh is bonded in a 9-coordinate geometry to six equivalent Tm and three equivalent Sn atoms. All Rh–Sn bond lengths are 2.82 Å. Sn is bonded in a 10-coordinate geometry to six equivalent Tm and four Rh atoms.
DOI: 10.5281/zenodo.3754954
title: IODP Expedition 362 Core orientation

description: Core orientation data were measured downhole during advanced piston corer (APC) coring, either by Minex FlexIT or Icefield MI-5 core orientation tool. These tools measure magnetic strength and orientation, 3-axis accelerometer data, and tool temperature data.
DOI: 10.17188/1188489
title: Materials Data on LiSnAu by Materials Project

description: LiAuSn crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Li is bonded to two equivalent Li, six equivalent Au, and six equivalent Sn atoms to form a mixture of distorted corner, edge, and face-sharing LiLi2Sn6Au6 cuboctahedra. Both Li–Li bond lengths are 3.07 Å. All Li–Au bond lengths are 3.14 Å. All Li–Sn bond lengths are 3.14 Å. Au is bonded in a 11-coordinate geometry to six equivalent Li and five equivalent Sn atoms. There are three shorter (2.74 Å) and two longer (3.07 Å) Au–Sn bond lengths. Sn is bonded in a 11-coordinate geometry to six equivalent Li and five equivalent Au atoms.
DOI: 10.17188/1188490
title: Materials Data on CsNbF6 by Materials Project

description: CsNbF6 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Cs1+ is bonded to twelve equivalent F1- atoms to form CsF12 cuboctahedra that share corners with six equivalent NbF6 octahedra, edges with six equivalent CsF12 cuboctahedra, and faces with two equivalent NbF6 octahedra. The corner-sharing octahedral tilt angles are 37°. There are six shorter (3.19 Å) and six longer (3.43 Å) Cs–F bond lengths. Nb5+ is bonded to six equivalent F1- atoms to form NbF6 octahedra that share corners with six equivalent CsF12 cuboctahedra and faces with two equivalent CsF12 cuboctahedra. All Nb–F bond lengths are 1.94 Å. F1- is bonded in a distorted single-bond geometry to two equivalent Cs1+ and one Nb5+ atom.
DOI: 10.6084/m9.figshare.13656395
title: Supplementary Material for: Complement Component 3 Is Required for Tissue Damage, Neutrophil Infiltration, and Ensuring NET Formation in Acute Pancreatitis

description: <b><i>Background:</i></b> Neutrophil extracellular traps (NETs) are known to play an important role in the pathophysiology of acute pancreatitis (AP). Activation of the complement cascade has been shown to occur in AP. The aim of this study was to examine whether complement component 3 is involved in the generation of NETs in AP. <b><i>Methods:</i></b> AP was induced in wild-type and C3-deficient mice by retrograde infusion of taurocholate into the pancreatic duct. Blood, lung, and pancreas tissue were collected and MPO activity was determined in lung and pancreas tissue. Histological examination of the inflamed pancreas was performed. Plasma levels of CXCL2, MMP-9, IL-6, and DNA-histone complexes as well as pancreatic levels of CXCL1 and CXCL2 were determined by use of enzyme-linked immunosorbent assay. NETs were detected in the pancreas by electron microscopy. The amount of MPO and citrullinated histone 3 in neutrophils isolated from bone marrow was examined using flow cytometry. <b><i>Results:</i></b> In C3-deficient mice, challenge with taurocholate yielded much fewer NETs in the pancreatic tissue compared with wild-type controls. Taurocholate-induced blood levels of amylase, tissue injury, and neutrophil recruitment in the pancreas were markedly reduced in the mice lacking C3. Furthermore, MPO levels in the lung, and plasma levels of IL-6, MMP-9, and CXCL2 were significantly lower in the C3-deficient mice compared to wild-type mice after the induction of AP. In vitro studies revealed that neutrophils from C3-deficient mice had normal NET-forming ability and recombinant C3a was not capable of directly inducing NETs formation in the wild-type neutrophils. <b><i>Conclusion:</i></b> C3 plays an important role in the pathophysiology of AP as it is necessary for the recruitment of neutrophils into the pancreas and ensuring NETs formation. Targeting C3 could hence be a potential strategy to ameliorate local damage as well as remote organ dysfunction in AP.
DOI: 10.17188/1188491
title: Materials Data on Sr2CaTeO6 by Materials Project

description: Sr2CaTeO6 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.54–2.95 Å. Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share corners with six equivalent TeO6 octahedra. The corner-sharing octahedra tilt angles range from 25–28°. There are four shorter (2.31 Å) and two longer (2.33 Å) Ca–O bond lengths. Te6+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with six equivalent CaO6 octahedra. The corner-sharing octahedra tilt angles range from 25–28°. All Te–O bond lengths are 1.96 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Sr2+, one Ca2+, and one Te6+ atom to form distorted corner-sharing OSr2CaTe tetrahedra. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Sr2+, one Ca2+, and one Te6+ atom. In the third O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Sr2+, one Ca2+, and one Te6+ atom.