cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1729193
title: Materials Data on Li4Co3Sn3(SbO8)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: 10.17188/1729194
title: Materials Data on P2O5 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: 10.17188/1729195
title: Materials Data on PbCS(BrN)2 by Materials Project

description: PbCN2S(Br)2 crystallizes in the monoclinic P2_1 space group. The structure is zero-dimensional and consists of four hydrobromic acid molecules, two lead molecules, and two sulfanylcyanamide molecules.
DOI: 10.17188/1729197
title: Materials Data on Na(NiO2)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: 10.6073/pasta/e6b7774a564cb85a59818f1f991b3e28
title: Jornada Basin LTER: Wireless meteorological station at NPP P-TOBO site: 1-hour summary data: 2013 - ongoing

description: Hourly summary data at NPP P-TOBO met station. Average/maximum/minimum air temperature; average relative humidity and wind direction; average/maximum wind speed; solar radiation; albedo. These are measured and calculated based on 1-second scan rate of all sensors located at an automated meteorological station installed at Jornada LTER NPP P-TOBO site. Wind speed is measured at 75 cm, 150 cm, and 300 cm, wind direction at approximately 3m, and air temperature and relative humidity at approximate 2.5m. Solar radiation is measured at 3m. This climate station is operated by the Jornada LTER Program. This is an ONGOING dataset.
DOI: 10.17188/1729198
title: Materials Data on CuH8C2(N2O3)2 by Materials Project

description: CuC2H8(N2O3)2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Cu2+ is bonded in a distorted octahedral geometry to two N+1.50- and four O2- atoms. Both Cu–N bond lengths are 1.99 Å. There are a spread of Cu–O bond distances ranging from 1.98–2.40 Å. There are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.25 Å) and one longer (1.29 Å) C–O bond length. In the second C4+ site, C4+ is bonded in a water-like geometry to two N+1.50- atoms. Both C–N bond lengths are 1.34 Å. There are four inequivalent N+1.50- sites. In the first N+1.50- site, N+1.50- is bonded in a 2-coordinate geometry to two N+1.50- and one H1+ atom. Both N–N bond lengths are 1.33 Å. The N–H bond length is 1.83 Å. In the second N+1.50- site, N+1.50- is bonded in a 2-coordinate geometry to one Cu2+, one C4+, and one N+1.50- atom. The N–N bond length is 1.33 Å. In the third N+1.50- site, N+1.50- is bonded in a distorted water-like geometry to one C4+ and one N+1.50- atom. In the fourth N+1.50- site, N+1.50- is bonded in a distorted trigonal planar geometry to one Cu2+ and two N+1.50- atoms. There are eight inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N+1.50- and one O2- atom. The H–O bond length is 1.00 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the fourth H1+ site, H1+ is bonded in a distorted single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the fifth H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.65 Å) H–O bond length. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (0.99 Å) and one longer (1.74 Å) H–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to one Cu2+ and two H1+ atoms. In the second O2- site, O2- is bonded in a distorted water-like geometry to three H1+ atoms. In the third O2- site, O2- is bonded in a distorted water-like geometry to one Cu2+ and two H1+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Cu2+ and two H1+ atoms. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one C4+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Cu2+, one C4+, and one H1+ atom.
DOI: 10.17188/1729200
title: Materials Data on MgSi2 by Materials Project

description: MgSi2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Mg sites. In the first Mg site, Mg is bonded in a 7-coordinate geometry to seven Si atoms. There are a spread of Mg–Si bond distances ranging from 2.78–3.03 Å. In the second Mg site, Mg is bonded in a 8-coordinate geometry to eight Si atoms. There are a spread of Mg–Si bond distances ranging from 2.87–2.98 Å. In the third Mg site, Mg is bonded to eight Si atoms to form distorted edge-sharing MgSi8 hexagonal bipyramids. There are a spread of Mg–Si bond distances ranging from 2.78–3.02 Å. In the fourth Mg site, Mg is bonded in a 5-coordinate geometry to seven Si atoms. There are a spread of Mg–Si bond distances ranging from 2.76–3.15 Å. There are eight inequivalent Si sites. In the first Si site, Si is bonded in a 7-coordinate geometry to four Mg and three Si atoms. All Si–Si bond lengths are 2.39 Å. In the second Si site, Si is bonded in a 8-coordinate geometry to five Mg and three Si atoms. Both Si–Si bond lengths are 2.41 Å. In the third Si site, Si is bonded in a 6-coordinate geometry to three Mg and three Si atoms. There are two shorter (2.37 Å) and one longer (2.38 Å) Si–Si bond lengths. In the fourth Si site, Si is bonded in a 5-coordinate geometry to two equivalent Mg and three Si atoms. There are two shorter (2.36 Å) and one longer (2.38 Å) Si–Si bond lengths. In the fifth Si site, Si is bonded in a 8-coordinate geometry to six Mg and two equivalent Si atoms. In the sixth Si site, Si is bonded in a 7-coordinate geometry to four Mg and three Si atoms. The Si–Si bond length is 2.43 Å. In the seventh Si site, Si is bonded in a distorted hexagonal planar geometry to two equivalent Mg and four Si atoms. In the eighth Si site, Si is bonded in a 7-coordinate geometry to four Mg and three Si atoms.
DOI: 10.17188/1729201
title: Materials Data on Li6ScFe5(SiO3)12 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: 10.17188/1729202
title: Materials Data on CoNiO3 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: 10.17188/1729203
title: Materials Data on Cu4SO10 by Materials Project

description: Cu4SO10 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are four inequivalent Cu sites. In the first Cu site, Cu is bonded to six O atoms to form distorted CuO6 octahedra that share corners with two CuO6 octahedra, corners with two equivalent SO4 tetrahedra, and edges with four CuO6 octahedra. The corner-sharing octahedra tilt angles range from 60–61°. There are a spread of Cu–O bond distances ranging from 1.80–2.34 Å. In the second Cu site, Cu is bonded to six O atoms to form distorted CuO6 octahedra that share corners with two CuO6 octahedra, corners with two equivalent SO4 tetrahedra, and edges with four CuO6 octahedra. The corner-sharing octahedra tilt angles range from 58–60°. There are a spread of Cu–O bond distances ranging from 1.80–2.35 Å. In the third Cu site, Cu is bonded to six O atoms to form distorted CuO6 octahedra that share corners with two CuO6 octahedra, corners with two equivalent SO4 tetrahedra, and edges with four CuO6 octahedra. The corner-sharing octahedra tilt angles range from 58–60°. There are a spread of Cu–O bond distances ranging from 1.88–2.41 Å. In the fourth Cu site, Cu is bonded to six O atoms to form distorted CuO6 octahedra that share corners with two CuO6 octahedra, a cornercorner with one SO4 tetrahedra, and edges with four CuO6 octahedra. The corner-sharing octahedra tilt angles range from 60–61°. There are a spread of Cu–O bond distances ranging from 1.89–2.46 Å. S is bonded to four O atoms to form SO4 tetrahedra that share corners with seven CuO6 octahedra. The corner-sharing octahedra tilt angles range from 45–62°. There is two shorter (1.47 Å) and two longer (1.51 Å) S–O bond length. There are ten inequivalent O sites. In the first O site, O is bonded in a trigonal planar geometry to three Cu atoms. In the second O site, O is bonded in a distorted trigonal non-coplanar geometry to three Cu atoms. In the third O site, O is bonded in a water-like geometry to two Cu atoms. In the fourth O site, O is bonded in a 1-coordinate geometry to three Cu and one S atom. In the fifth O site, O is bonded in a 1-coordinate geometry to two Cu and one S atom. In the sixth O site, O is bonded in a trigonal non-coplanar geometry to three Cu atoms. In the seventh O site, O is bonded in a distorted bent 120 degrees geometry to one Cu and one S atom. In the eighth O site, O is bonded in a trigonal non-coplanar geometry to three Cu atoms. In the ninth O site, O is bonded in a distorted bent 120 degrees geometry to one Cu and one S atom. In the tenth O site, O is bonded in a trigonal planar geometry to three Cu atoms.
DOI: 10.17188/1729204
title: Materials Data on Li4GeS4 by Materials Project

description: Li4GeS4 is Aluminum carbonitride-like structured and crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. there are four inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four S2- atoms to form distorted LiS4 trigonal pyramids that share corners with three equivalent LiS6 octahedra, corners with four equivalent LiS4 tetrahedra, corners with four equivalent GeS4 tetrahedra, corners with four LiS4 trigonal pyramids, and a faceface with one LiS6 octahedra. The corner-sharing octahedra tilt angles range from 17–52°. There are a spread of Li–S bond distances ranging from 2.42–2.56 Å. In the second Li1+ site, Li1+ is bonded to four S2- atoms to form distorted LiS4 trigonal pyramids that share corners with three equivalent LiS6 octahedra, corners with four equivalent LiS4 tetrahedra, corners with four equivalent GeS4 tetrahedra, corners with four LiS4 trigonal pyramids, and a faceface with one LiS6 octahedra. The corner-sharing octahedra tilt angles range from 21–53°. There are a spread of Li–S bond distances ranging from 2.42–2.56 Å. In the third Li1+ site, Li1+ is bonded to four S2- atoms to form LiS4 tetrahedra that share corners with two equivalent LiS6 octahedra, corners with two equivalent GeS4 tetrahedra, corners with eight LiS4 trigonal pyramids, edges with two equivalent LiS6 octahedra, and an edgeedge with one GeS4 tetrahedra. The corner-sharing octahedra tilt angles range from 49–57°. There are a spread of Li–S bond distances ranging from 2.47–2.51 Å. In the fourth Li1+ site, Li1+ is bonded to six S2- atoms to form distorted LiS6 octahedra that share corners with two equivalent LiS4 tetrahedra, corners with two equivalent GeS4 tetrahedra, corners with six LiS4 trigonal pyramids, edges with two equivalent LiS6 octahedra, edges with two equivalent LiS4 tetrahedra, edges with two equivalent GeS4 tetrahedra, and faces with two LiS4 trigonal pyramids. There are a spread of Li–S bond distances ranging from 2.56–3.09 Å. Ge4+ is bonded to four S2- atoms to form GeS4 tetrahedra that share corners with two equivalent LiS6 octahedra, corners with two equivalent LiS4 tetrahedra, corners with eight LiS4 trigonal pyramids, edges with two equivalent LiS6 octahedra, and an edgeedge with one LiS4 tetrahedra. The corner-sharing octahedra tilt angles range from 51–52°. There are three shorter (2.23 Å) and one longer (2.26 Å) Ge–S bond lengths. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded to four Li1+ and one Ge4+ atom to form distorted corner-sharing SLi4Ge trigonal bipyramids. In the second S2- site, S2- is bonded in a 6-coordinate geometry to five Li1+ and one Ge4+ atom. In the third S2- site, S2- is bonded in a 6-coordinate geometry to five Li1+ and one Ge4+ atom. In the fourth S2- site, S2- is bonded to four Li1+ and one Ge4+ atom to form distorted corner-sharing SLi4Ge trigonal bipyramids.
DOI: 10.17188/1729205
title: Materials Data on Ag6HgGeSe6 by Materials Project

description: Ag6HgGeSe6 crystallizes in the orthorhombic Pmn2_1 space group. The structure is three-dimensional. there are four inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded to four Se2- atoms to form AgSe4 tetrahedra that share corners with two equivalent GeSe4 tetrahedra and corners with six equivalent AgSe4 tetrahedra. There are one shorter (2.65 Å) and three longer (2.83 Å) Ag–Se bond lengths. In the second Ag1+ site, Ag1+ is bonded to four Se2- atoms to form distorted AgSe4 tetrahedra that share corners with two equivalent GeSe4 tetrahedra, corners with four AgSe4 tetrahedra, and an edgeedge with one AgSe4 tetrahedra. There are a spread of Ag–Se bond distances ranging from 2.71–2.78 Å. In the third Ag1+ site, Ag1+ is bonded in a 3-coordinate geometry to three Se2- atoms. There are a spread of Ag–Se bond distances ranging from 2.63–2.70 Å. In the fourth Ag1+ site, Ag1+ is bonded in a 3-coordinate geometry to three Se2- atoms. There are a spread of Ag–Se bond distances ranging from 2.61–2.66 Å. Hg2+ is bonded in a bent 150 degrees geometry to two Se2- atoms. There are one shorter (2.51 Å) and one longer (2.61 Å) Hg–Se bond lengths. Ge4+ is bonded to four Se2- atoms to form GeSe4 tetrahedra that share corners with six AgSe4 tetrahedra. There are a spread of Ge–Se bond distances ranging from 2.37–2.39 Å. There are five inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 4-coordinate geometry to three Ag1+ and one Hg2+ atom. In the second Se2- site, Se2- is bonded to three Ag1+ and one Ge4+ atom to form corner-sharing SeAg3Ge tetrahedra. In the third Se2- site, Se2- is bonded to three Ag1+ and one Ge4+ atom to form corner-sharing SeAg3Ge tetrahedra. In the fourth Se2- site, Se2- is bonded to three Ag1+ and one Ge4+ atom to form distorted corner-sharing SeAg3Ge tetrahedra. In the fifth Se2- site, Se2- is bonded in a 7-coordinate geometry to six Ag1+ and one Hg2+ atom.
DOI: 10.17188/1729207
title: Materials Data on Na3LuCl6 by Materials Project

description: (Na)2NaLuCl6 is High-temperature superconductor-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional and consists of eight sodium molecules and one NaLuCl6 framework. In the NaLuCl6 framework, Na1+ is bonded to six equivalent Cl1- atoms to form NaCl6 octahedra that share corners with six equivalent LuCl6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Na–Cl bond lengths are 2.69 Å. Lu3+ is bonded to six equivalent Cl1- atoms to form LuCl6 octahedra that share corners with six equivalent NaCl6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Lu–Cl bond lengths are 2.56 Å. Cl1- is bonded in a linear geometry to one Na1+ and one Lu3+ atom.
DOI: 10.17188/1729208
title: Materials Data on ZnNi by Materials Project

description: NiZn crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Ni is bonded in a 10-coordinate geometry to four equivalent Ni and six equivalent Zn atoms. All Ni–Ni bond lengths are 2.59 Å. There are four shorter (2.49 Å) and two longer (2.62 Å) Ni–Zn bond lengths. Zn is bonded in a 10-coordinate geometry to six equivalent Ni and four equivalent Zn atoms. All Zn–Zn bond lengths are 2.59 Å.
DOI: 10.17188/1729209
title: Materials Data on MgSn by Materials Project

description: MgSn crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are three inequivalent Mg sites. In the first Mg site, Mg is bonded in a 6-coordinate geometry to six Sn atoms. There are a spread of Mg–Sn bond distances ranging from 3.07–3.11 Å. In the second Mg site, Mg is bonded in a 10-coordinate geometry to two equivalent Mg and eight Sn atoms. Both Mg–Mg bond lengths are 3.24 Å. There are four shorter (3.15 Å) and four longer (3.35 Å) Mg–Sn bond lengths. In the third Mg site, Mg is bonded in a 4-coordinate geometry to two equivalent Mg and four Sn atoms. There are two shorter (3.09 Å) and two longer (3.10 Å) Mg–Sn bond lengths. There are three inequivalent Sn sites. In the first Sn site, Sn is bonded to four Mg atoms to form distorted corner-sharing SnMg4 tetrahedra. In the second Sn site, Sn is bonded in a 10-coordinate geometry to eight Mg atoms. In the third Sn site, Sn is bonded in a 6-coordinate geometry to six Mg atoms.
DOI: 10.17188/1729210
title: Materials Data on LaFe3(BO3)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: 10.17188/1729211
title: Materials Data on Na2FeO3 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: 10.17188/1729212
title: Materials Data on ThP2 by Materials Project

description: PPTh is Cotunnite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Th4+ is bonded in a 9-coordinate geometry to nine P2- atoms. There are a spread of Th–P bond distances ranging from 2.93–3.06 Å. There are two inequivalent P2- sites. In the first P2- site, P2- is bonded to five equivalent Th4+ atoms to form a mixture of distorted edge and corner-sharing PTh5 trigonal bipyramids. In the second P2- site, P2- is bonded in a 6-coordinate geometry to four equivalent Th4+ and two equivalent P2- atoms. Both P–P bond lengths are 2.40 Å.
DOI: 10.17188/1729213
title: Materials Data on TiCrCuS4 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: 10.17188/1729214
title: Materials Data on PrNd by Materials Project

description: NdPr is alpha Samarium-derived structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Nd is bonded to six equivalent Nd and six equivalent Pr atoms to form NdPr6Nd6 cuboctahedra that share corners with twelve equivalent NdPr6Nd6 cuboctahedra, edges with twelve equivalent NdPr6Nd6 cuboctahedra, edges with twelve equivalent PrPr6Nd6 cuboctahedra, faces with six equivalent NdPr6Nd6 cuboctahedra, and faces with twelve equivalent PrPr6Nd6 cuboctahedra. All Nd–Nd bond lengths are 3.71 Å. All Nd–Pr bond lengths are 3.68 Å. Pr is bonded to six equivalent Nd and six equivalent Pr atoms to form PrPr6Nd6 cuboctahedra that share corners with eighteen equivalent PrPr6Nd6 cuboctahedra, edges with six equivalent PrPr6Nd6 cuboctahedra, edges with twelve equivalent NdPr6Nd6 cuboctahedra, faces with eight equivalent PrPr6Nd6 cuboctahedra, and faces with twelve equivalent NdPr6Nd6 cuboctahedra. All Pr–Pr bond lengths are 3.71 Å.
DOI: 10.17188/1729215
title: Materials Data on Ca4MnFe3O10 by Materials Project

description: Ca4MnFe3O10 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.31–3.02 Å. In the second Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to seven O2- atoms. There are a spread of Ca–O bond distances ranging from 2.34–2.82 Å. Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with four equivalent FeO6 octahedra and corners with two equivalent FeO4 tetrahedra. The corner-sharing octahedral tilt angles are 16°. There are a spread of Mn–O bond distances ranging from 1.95–2.30 Å. There are two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to four O2- atoms to form FeO4 tetrahedra that share a cornercorner with one MnO6 octahedra, a cornercorner with one FeO6 octahedra, and corners with two equivalent FeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 38–44°. There are a spread of Fe–O bond distances ranging from 1.85–1.97 Å. In the second Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with four equivalent MnO6 octahedra and corners with two equivalent FeO4 tetrahedra. The corner-sharing octahedral tilt angles are 16°. There are a spread of Fe–O bond distances ranging from 1.99–2.12 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to two Ca2+ and two equivalent Fe3+ atoms to form distorted corner-sharing OCa2Fe2 tetrahedra. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+, one Mn3+, and one Fe3+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to three Ca2+ and two Fe3+ atoms. In the fourth O2- site, O2- is bonded in a 6-coordinate geometry to four Ca2+, one Mn3+, and one Fe3+ atom. In the fifth O2- site, O2- is bonded in a 6-coordinate geometry to four Ca2+, one Mn3+, and one Fe3+ atom.
DOI: 10.25403/upresearchdata.13296059
title: Flexible Working Arrangements and Employee Performance: Manager and Employee Perspectives

description: The purpose of this qualitative study was to gain managerial and employee insights on the impact of flexible working arrangements (FWAs) on employee performance. Ethical clearance for this study was received from the Gordon Institute of Business Science.
DOI: 10.25403/upresearchdata.13296059.v1
title: Flexible Working Arrangements and Employee Performance: Manager and Employee Perspectives

description: The purpose of this qualitative study was to gain managerial and employee insights on the impact of flexible working arrangements (FWAs) on employee performance. Ethical clearance for this study was received from the Gordon Institute of Business Science.