cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1732091
title: Materials Data on Ce3AsS3 by Materials Project

description: Ce3AsS3 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are three inequivalent Ce3+ sites. In the first Ce3+ site, Ce3+ is bonded to two equivalent As3- and six S2- atoms to form a mixture of distorted corner, edge, and face-sharing CeAs2S6 hexagonal bipyramids. There are one shorter (2.95 Å) and one longer (3.05 Å) Ce–As bond lengths. There are a spread of Ce–S bond distances ranging from 2.86–3.06 Å. In the second Ce3+ site, Ce3+ is bonded to two equivalent As3- and six S2- atoms to form a mixture of distorted corner, edge, and face-sharing CeAs2S6 hexagonal bipyramids. There are one shorter (2.93 Å) and one longer (2.95 Å) Ce–As bond lengths. There are a spread of Ce–S bond distances ranging from 2.86–3.08 Å. In the third Ce3+ site, Ce3+ is bonded to two equivalent As3- and six S2- atoms to form a mixture of distorted corner, edge, and face-sharing CeAs2S6 hexagonal bipyramids. Both Ce–As bond lengths are 3.04 Å. There are a spread of Ce–S bond distances ranging from 2.87–3.05 Å. As3- is bonded to six Ce3+ atoms to form distorted AsCe6 octahedra that share corners with two equivalent AsCe6 octahedra, corners with thirteen SCe6 octahedra, edges with two equivalent AsCe6 octahedra, edges with four SCe6 octahedra, and faces with five SCe6 octahedra. The corner-sharing octahedra tilt angles range from 17–51°. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded to six Ce3+ atoms to form distorted SCe6 octahedra that share corners with three equivalent AsCe6 octahedra, corners with twelve SCe6 octahedra, edges with six SCe6 octahedra, faces with two SCe6 octahedra, and faces with three equivalent AsCe6 octahedra. The corner-sharing octahedra tilt angles range from 17–51°. In the second S2- site, S2- is bonded to six Ce3+ atoms to form distorted SCe6 octahedra that share corners with five equivalent AsCe6 octahedra, corners with ten SCe6 octahedra, edges with two equivalent AsCe6 octahedra, edges with four SCe6 octahedra, a faceface with one AsCe6 octahedra, and faces with four SCe6 octahedra. The corner-sharing octahedra tilt angles range from 16–51°. In the third S2- site, S2- is bonded to six Ce3+ atoms to form distorted SCe6 octahedra that share corners with five equivalent AsCe6 octahedra, corners with ten SCe6 octahedra, edges with two equivalent AsCe6 octahedra, edges with four SCe6 octahedra, a faceface with one AsCe6 octahedra, and faces with four SCe6 octahedra. The corner-sharing octahedra tilt angles range from 16–50°.
DOI: 10.17188/1732092
title: Materials Data on LiHfAu2 by Materials Project

description: LiHfAu2 crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two LiHfAu2 ribbons oriented in the (1, 0, 0) direction. Li is bonded in a linear geometry to two equivalent Au atoms. Both Li–Au bond lengths are 2.67 Å. Hf is bonded in a linear geometry to two equivalent Au atoms. Both Hf–Au bond lengths are 2.64 Å. Au is bonded in a linear geometry to one Li and one Hf atom.
DOI: 10.17188/1732093
title: Materials Data on LaFeGe by Materials Project

description: LaFeGe is hexagonal omega structure-derived structured and crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. La is bonded to six equivalent Fe and six equivalent Ge atoms to form a mixture of edge and face-sharing LaFe6Ge6 cuboctahedra. All La–Fe bond lengths are 3.25 Å. All La–Ge bond lengths are 3.25 Å. Fe is bonded in a 3-coordinate geometry to six equivalent La and three equivalent Ge atoms. All Fe–Ge bond lengths are 2.44 Å. Ge is bonded in a 3-coordinate geometry to six equivalent La and three equivalent Fe atoms.
DOI: 10.17188/1732095
title: Materials Data on Rb2VF6 by Materials Project

description: Rb2VF6 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Rb1+ is bonded to twelve equivalent F1- atoms to form RbF12 cuboctahedra that share corners with twelve equivalent RbF12 cuboctahedra, faces with six equivalent RbF12 cuboctahedra, and faces with four equivalent VF6 octahedra. All Rb–F bond lengths are 3.08 Å. V4+ is bonded to six equivalent F1- atoms to form VF6 octahedra that share faces with eight equivalent RbF12 cuboctahedra. All V–F bond lengths are 1.88 Å. F1- is bonded in a single-bond geometry to four equivalent Rb1+ and one V4+ atom.
DOI: 10.17188/1732096
title: Materials Data on LiMnCo3O8 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: 10.17188/1732097
title: Materials Data on Li3Fe4SnO8 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: 10.17188/1732098
title: Materials Data on AlSnF5 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: 10.17188/1732099
title: Materials Data on Na5Ni2P2(CO7)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: 10.17188/1732100
title: Materials Data on Er2MgTiO6 by Materials Project

description: MgEr2TiO6 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 35–40°. There are a spread of Mg–O bond distances ranging from 2.09–2.11 Å. Er3+ is bonded in a 4-coordinate geometry to eight O2- atoms. There are a spread of Er–O bond distances ranging from 2.21–2.83 Å. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six equivalent MgO6 octahedra. The corner-sharing octahedra tilt angles range from 35–40°. There are a spread of Ti–O bond distances ranging from 1.97–2.00 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to one Mg2+, two equivalent Er3+, and one Ti4+ atom to form distorted corner-sharing OEr2MgTi trigonal pyramids. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Mg2+, three equivalent Er3+, and one Ti4+ atom. In the third O2- site, O2- is bonded in a 5-coordinate geometry to one Mg2+, three equivalent Er3+, and one Ti4+ atom.
DOI: 10.17188/1732101
title: Materials Data on Ba3Zn3Te(PO7)2 by Materials Project

description: Ba3Zn3Te(PO7)2 is Esseneite-derived structured and crystallizes in the trigonal P321 space group. The structure is three-dimensional. Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ba–O bond distances ranging from 2.66–3.03 Å. Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with two equivalent TeO6 octahedra and corners with two equivalent PO4 tetrahedra. The corner-sharing octahedral tilt angles are 61°. There are two shorter (1.92 Å) and two longer (2.08 Å) Zn–O bond lengths. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent ZnO4 tetrahedra. There is one shorter (1.55 Å) and three longer (1.56 Å) P–O bond length. Te6+ is bonded to six equivalent O2- atoms to form TeO6 octahedra that share corners with six equivalent ZnO4 tetrahedra. All Te–O bond lengths are 1.96 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Ba2+ and one P5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Ba2+, one Zn2+, and one Te6+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ba2+, one Zn2+, and one P5+ atom.
DOI: 10.17188/1732102
title: Materials Data on LiGa2Ag by Materials Project

description: LiAgGa2 crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two LiAgGa2 ribbons oriented in the (1, 0, 0) direction. Li is bonded in a linear geometry to two equivalent Ga atoms. Both Li–Ga bond lengths are 2.72 Å. Ag is bonded in a linear geometry to two equivalent Ga atoms. Both Ag–Ga bond lengths are 2.56 Å. Ga is bonded in a linear geometry to one Li and one Ag atom.
DOI: 10.17188/1732103
title: Materials Data on SrPH7CO6 by Materials Project

description: SrCPH3O4(H2O)2 crystallizes in the orthorhombic Pbca space group. The structure is two-dimensional and consists of sixteen water molecules and two SrCPH3O4 sheets oriented in the (0, 0, 1) direction. In each SrCPH3O4 sheet, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.52–3.06 Å. C2- is bonded in a distorted tetrahedral geometry to one P5+ and three H1+ atoms. The C–P bond length is 1.80 Å. All C–H bond lengths are 1.10 Å. P5+ is bonded in a tetrahedral geometry to one C2- and three O2- atoms. There is two shorter (1.54 Å) and one longer (1.58 Å) P–O bond length. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Sr2+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Sr2+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Sr2+ atoms. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Sr2+ and one P5+ atom.
DOI: 10.17188/1732104
title: Materials Data on U2Al3Cu7 by Materials Project

description: U2Cu7Al3 crystallizes in the monoclinic P2/m space group. The structure is three-dimensional. U is bonded in a 6-coordinate geometry to twelve Cu atoms. There are a spread of U–Cu bond distances ranging from 2.90–3.31 Å. There are five inequivalent Cu sites. In the first Cu site, Cu is bonded in a 12-coordinate geometry to three equivalent U, three Cu, and four Al atoms. There are two shorter (2.52 Å) and one longer (2.96 Å) Cu–Cu bond lengths. All Cu–Al bond lengths are 2.57 Å. In the second Cu site, Cu is bonded in a 12-coordinate geometry to three equivalent U, seven Cu, and two equivalent Al atoms. There are a spread of Cu–Cu bond distances ranging from 2.52–2.94 Å. Both Cu–Al bond lengths are 2.53 Å. In the third Cu site, Cu is bonded to four equivalent U, six Cu, and two equivalent Al atoms to form a mixture of distorted edge, face, and corner-sharing CuU4Al2Cu6 cuboctahedra. Both Cu–Cu bond lengths are 2.54 Å. Both Cu–Al bond lengths are 2.49 Å. In the fourth Cu site, Cu is bonded to four equivalent U, four equivalent Cu, and four Al atoms to form distorted CuU4Al4Cu4 cuboctahedra that share corners with four equivalent AlCu6 cuboctahedra, corners with twelve CuU4Al2Cu6 cuboctahedra, edges with two equivalent CuU4Al2Cu6 cuboctahedra, edges with two equivalent AlCu6 cuboctahedra, and faces with four CuU4Al2Cu6 cuboctahedra. All Cu–Al bond lengths are 2.54 Å. In the fifth Cu site, Cu is bonded to four equivalent U, six Cu, and two equivalent Al atoms to form a mixture of distorted edge, face, and corner-sharing CuU4Al2Cu6 cuboctahedra. Both Cu–Al bond lengths are 2.49 Å. There are two inequivalent Al sites. In the first Al site, Al is bonded in a 12-coordinate geometry to seven Cu atoms. In the second Al site, Al is bonded to six Cu atoms to form distorted AlCu6 cuboctahedra that share corners with two equivalent AlCu6 cuboctahedra, corners with four equivalent CuU4Al4Cu4 cuboctahedra, edges with two equivalent CuU4Al4Cu4 cuboctahedra, and edges with two equivalent AlCu6 cuboctahedra.
DOI: 10.17188/1732105
title: Materials Data on Y5(GeSb)2 by Materials Project

description: Y5(GeSb)2 crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. there are two inequivalent Y sites. In the first Y site, Y is bonded to three equivalent Ge and three equivalent Sb atoms to form distorted YGe3Sb3 pentagonal pyramids that share corners with three equivalent YGe4Sb2 octahedra, corners with ten equivalent YGe3Sb3 pentagonal pyramids, edges with seven equivalent YGe3Sb3 pentagonal pyramids, faces with two equivalent YGe4Sb2 octahedra, and faces with two equivalent YGe3Sb3 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 36–42°. There are a spread of Y–Ge bond distances ranging from 2.95–3.09 Å. There are a spread of Y–Sb bond distances ranging from 3.14–3.20 Å. In the second Y site, Y is bonded to four equivalent Ge and two equivalent Sb atoms to form YGe4Sb2 octahedra that share corners with four equivalent YGe4Sb2 octahedra, corners with twelve equivalent YGe3Sb3 pentagonal pyramids, and faces with eight equivalent YGe3Sb3 pentagonal pyramids. The corner-sharing octahedral tilt angles are 48°. There are two shorter (3.07 Å) and two longer (3.09 Å) Y–Ge bond lengths. Both Y–Sb bond lengths are 3.11 Å. Ge is bonded in a 8-coordinate geometry to eight Y atoms. Sb is bonded to seven Y atoms to form a mixture of distorted edge and corner-sharing SbY7 pentagonal bipyramids.
DOI: 10.17188/1732106
title: Materials Data on MnCuRh2 by Materials Project

description: MnRh2Cu crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two MnRh2Cu ribbons oriented in the (1, 0, 0) direction. Mn is bonded in a linear geometry to two equivalent Rh atoms. Both Mn–Rh bond lengths are 2.05 Å. Rh is bonded in a linear geometry to one Mn and one Cu atom. The Rh–Cu bond length is 2.47 Å. Cu is bonded in a linear geometry to two equivalent Rh atoms.
DOI: 10.17188/1732107
title: Materials Data on Ba2NdTaO6 by Materials Project

description: NdBa2TaO6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ba2+ is bonded to twelve equivalent O2- atoms to form BaO12 cuboctahedra that share corners with twelve equivalent BaO12 cuboctahedra, faces with six equivalent BaO12 cuboctahedra, faces with four equivalent NdO6 octahedra, and faces with four equivalent TaO6 octahedra. All Ba–O bond lengths are 3.08 Å. Nd3+ is bonded to six equivalent O2- atoms to form NdO6 octahedra that share corners with six equivalent TaO6 octahedra and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Nd–O bond lengths are 2.34 Å. Ta5+ is bonded to six equivalent O2- atoms to form TaO6 octahedra that share corners with six equivalent NdO6 octahedra and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Ta–O bond lengths are 2.01 Å. O2- is bonded in a distorted linear geometry to four equivalent Ba2+, one Nd3+, and one Ta5+ atom.
DOI: 10.17188/1732108
title: Materials Data on Li5Mn3Nb2O10 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: 10.14457/cu.the.2016.444
title: The control mechanisms of milk production in crossbred goat under tropical condition : effects of high dietary cation and anion difference

description: The present study was carried out to evaluate the effect of high dietary cation and anion difference (DCAD) rations in dairy goats fed under high ambient temperature (HTa) on milk production in relation to physiological responses, including diurnal variations in eating and meal patterns, ruminal function and nutrition digestibility, water balance and body fluid compartments. Ten crossbred dairy goats during peri-parturition period were selected and divided into two groups of five animals each. Experimental diets were control DCAD (control, 22.8 mEq/100 g DM) and high DCAD (DCAD, 39.1 mEq/100 g DM). The composition of two diets consisted of 44% corn stover by-product silage and 56% concentrate. During the experimental period from the 2nd to 8th weeks of postpartum (PP-2 and PP-8), goats were fed twice daily either with the control or DCAD total mix ration with free access to water. The environmental conditions, rectal temperature (Tr) and respiratory rate (RR) in the present experiment indicated that goats were fed under HTa conditions (average peak THI = 85.2) and were in the stage of heat stress. The percentage change of Tr from DCAD group was lower than control group between 09:00 h and 13:00 h. High DCAD apparently increased eating and meal patterns compared with the control. Dry matter intake/body weight (DMI/BW) tended to increase throughout experiment and significantly higher than in animals fed with high DCAD at PP-8 (P&lt;0.05), but milk yield and composition were similar between groups. An increase in DMI from DCAD group at PP-8 mainly came from increase in meal size and duration in accordance with the improvement of ruminal function and nutrition digestibility. However, the plasma leptin concentration from DCAD was higher than those from control. The concentrations of plasma K+, Cl- and osmolality was not affected by DCAD at 09:00 h and 16:00 h, but plasma Na+ level and cation and anion difference (CAD) from DCAD increased at 16:00 h. Goats in DCAD group drank more water than control. However urine volume and plasma ADH concentration were not different between groups. As a result, apparent water balance was higher from DCAD group during 24 h. There were no effects of DCAD on plasma and blood volumes, but tended to increase in extracellular fluid and thereby increasing total body water. The results from current study indicate that dairy goats fed with high DCAD tended to increase DMI/BW by increasing meal size, meal duration. An increase in DMI/BW apparently came from an improving gastrointestinal tract function and was independent from the action of leptin. In addition, high DCAD resulted greater in total body water and apparent water balance. These results have contributed the process of adaptation for evaporative cooling and would be useful in slowing down the elevation in Tr under HTa.
DOI: 10.17188/1732109
title: Materials Data on Ca2Nd2MnNiO8 by Materials Project

description: Ca2Nd2MnNiO8 crystallizes in the monoclinic P2/c space group. The structure is three-dimensional. Ca2+ is bonded in a 1-coordinate geometry to nine O2- atoms. There are a spread of Ca–O bond distances ranging from 2.27–3.08 Å. Nd3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Nd–O bond distances ranging from 2.31–2.74 Å. Mn2+ is bonded to six O2- atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 2–16°. There are a spread of Mn–O bond distances ranging from 1.94–1.98 Å. Ni4+ is bonded to six O2- atoms to form corner-sharing NiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–19°. There are a spread of Ni–O bond distances ranging from 1.94–2.15 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Ca2+, two equivalent Nd3+, and one Ni4+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to four equivalent Ca2+, one Nd3+, and one Mn2+ atom. In the third O2- site, O2- is bonded in a 6-coordinate geometry to four equivalent Nd3+ and two equivalent Ni4+ atoms. In the fourth O2- site, O2- is bonded in a 6-coordinate geometry to four equivalent Ca2+ and two equivalent Mn2+ atoms. In the fifth O2- site, O2- is bonded to four equivalent Nd3+ and two equivalent Ni4+ atoms to form a mixture of distorted edge and corner-sharing ONd4Ni2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the sixth O2- site, O2- is bonded to four equivalent Ca2+ and two equivalent Mn2+ atoms to form a mixture of distorted edge and corner-sharing OCa4Mn2 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.14457/cu.the.2016.445
title: Tick diversity and pathogen infection in Khao Chi-On non hunting area and banglamung wildlife breeding center, Chonburi province, Thailand

description: Ixodid ticks are important vectors in the transmission cycle of various tick-borne diseases in both humans and animals. Wildlife are considered important reservoirs of these diseases. This study aims to examine tick diversity, and tick-borne protozoal and bacterial infection in questing ticks in wildlife habitats by using PCR and DNA sequencing techniques. In 2015, questing ixodid ticks were collected from Khao Chi-On Non Hunting Area and Banglamung Wildlife Breeding Center, Chonburi province. All 12,184 ticks were identified using morphological characteristics and representative ticks were confirmed species by PCR that targeted tick mitochondrial 16S rRNA gene. Three tick species were identified including Haemaphysalis lagrangei (92.82%), H. wellingtoni (0.13%), and Rhipicephalus (Boophilus) microplus (7.05%). Totally, 419 tick samples (Individual adult and nymph, and pooled larvae) were examined by using PCR which amplified a fragment of 18S rRNA gene of Babesia and Theileria, and 16S rRNA gene of bacteria in family Anaplasmataceae. Out of 419 analyzed tick samples, four pathogens and one bacterial symbiont were detected, with the highest infection rate of Anaplasma spp. at 55.61% (233/419) with three genotype groups including Anaplasma closely related to A. bovis, A. platys, and unidentified Anaplasma. While Theileria spp. had lower infection rate at 4.30% (18/419) with three genotypes consisted of Theileria closely related to T. cervi, T. capreoli, and unidentified Theileria, and only one sequence (1/419; 0.24%) of Babesia spp., Ehrlichia spp. and Wolbachia spp. were detected. These findings provided the information of tick diversity in wildlife habitats, and the association with detected tick-borne protozoa and bacteria. It suggested the evidences that these tick species are possible vectors to transmit tick-borne diseases in forest of Thailand. Furthermore, these data would be useful for designing treatment, prevention, and control strategies of tick-borne diseases.