cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1688009
title: Materials Data on Nb2Pb2Se4O15 by Materials Project

description: Nb2Pb2Se4O15 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Nb5+ is bonded to six O2- atoms to form distorted corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 2–31°. There are a spread of Nb–O bond distances ranging from 1.82–2.27 Å. Pb2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Pb–O bond distances ranging from 2.42–3.14 Å. There are two inequivalent Se4+ sites. In the first Se4+ site, Se4+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.71–1.75 Å. In the second Se4+ site, Se4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.69–1.77 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Pb2+ and one Se4+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three equivalent Pb2+ and one Se4+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Nb5+, one Pb2+, and one Se4+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Nb5+ and one Se4+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Pb2+ and one Se4+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one Nb5+ and one Se4+ atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Nb5+ atoms. In the eighth O2- site, O2- is bonded in a linear geometry to two equivalent Nb5+ atoms.
DOI: 10.17188/1688010
title: Materials Data on Cs2CeCl6 by Materials Project

description: Cs2CeCl6 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Cs1+ is bonded to twelve equivalent Cl1- atoms to form CsCl12 cuboctahedra that share corners with six equivalent CsCl12 cuboctahedra, corners with three equivalent CeCl6 octahedra, faces with eight equivalent CsCl12 cuboctahedra, and faces with three equivalent CeCl6 octahedra. The corner-sharing octahedral tilt angles are 20°. There are three shorter (3.79 Å) and nine longer (3.89 Å) Cs–Cl bond lengths. Ce4+ is bonded to six equivalent Cl1- atoms to form CeCl6 octahedra that share corners with six equivalent CsCl12 cuboctahedra and faces with six equivalent CsCl12 cuboctahedra. All Ce–Cl bond lengths are 2.64 Å. Cl1- is bonded in a distorted single-bond geometry to four equivalent Cs1+ and one Ce4+ atom.
DOI: 10.17188/1688012
title: Materials Data on Nb6BiTe8 by Materials Project

description: Nb6BiTe8 crystallizes in the trigonal P-3 space group. The structure is three-dimensional. Nb+2.17+ is bonded to six Te2- atoms to form a mixture of distorted edge, face, and corner-sharing NbTe6 octahedra. The corner-sharing octahedra tilt angles range from 46–55°. There are a spread of Nb–Te bond distances ranging from 2.80–2.99 Å. Bi3+ is bonded in a distorted hexagonal planar geometry to six equivalent Te2- atoms. All Bi–Te bond lengths are 3.44 Å. There are two inequivalent Te2- sites. In the first Te2- site, Te2- is bonded to six equivalent Nb+2.17+ atoms to form distorted face-sharing TeNb6 pentagonal pyramids. In the second Te2- site, Te2- is bonded in a 4-coordinate geometry to four equivalent Nb+2.17+ and one Bi3+ atom.
DOI: 10.17188/1688013
title: Materials Data on Li2V3CoO8 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: 10.17188/1688014
title: Materials Data on LiVF5 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: 10.17188/1688015
title: Materials Data on LiMnP2(HO4)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: 10.17188/1688016
title: Materials Data on NaCe2Se3 by Materials Project

description: NaCe2Se3 is Caswellsilverite-like structured and crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. Na is bonded to six Se atoms to form NaSe6 octahedra that share corners with two equivalent NaSe6 octahedra, corners with four equivalent CeSe6 octahedra, edges with two equivalent NaSe6 octahedra, and edges with ten equivalent CeSe6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are two shorter (2.99 Å) and four longer (3.05 Å) Na–Se bond lengths. Ce is bonded to six Se atoms to form CeSe6 octahedra that share corners with two equivalent NaSe6 octahedra, corners with four equivalent CeSe6 octahedra, edges with five equivalent NaSe6 octahedra, and edges with seven equivalent CeSe6 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are two shorter (2.99 Å) and four longer (3.00 Å) Ce–Se bond lengths. There are two inequivalent Se sites. In the first Se site, Se is bonded to two equivalent Na and four equivalent Ce atoms to form a mixture of edge and corner-sharing SeNa2Ce4 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second Se site, Se is bonded to two equivalent Na and four equivalent Ce atoms to form a mixture of edge and corner-sharing SeNa2Ce4 octahedra. The corner-sharing octahedra tilt angles range from 0–3°.
DOI: 10.17188/1688018
title: Materials Data on PmMgSe3 by Materials Project

description: MgPmSe3 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Mg2+ is bonded in a 4-coordinate geometry to four Se+1.67- atoms. There are two shorter (2.57 Å) and two longer (2.66 Å) Mg–Se bond lengths. Pm3+ is bonded in a 6-coordinate geometry to seven Se+1.67- atoms. There are a spread of Pm–Se bond distances ranging from 2.90–3.52 Å. There are two inequivalent Se+1.67- sites. In the first Se+1.67- site, Se+1.67- is bonded in a 1-coordinate geometry to one Mg2+ and two equivalent Pm3+ atoms. In the second Se+1.67- site, Se+1.67- is bonded in a 4-coordinate geometry to two equivalent Mg2+ and three equivalent Pm3+ atoms.
DOI: 10.17188/1688019
title: Materials Data on CaSi7N10 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: 10.17188/1688020
title: Materials Data on Ga7Pt3 by Materials Project

description: Ga7Pt3 crystallizes in the cubic Im-3m space group. The structure is three-dimensional. Pt is bonded in a 8-coordinate geometry to eight Ga atoms. There are four shorter (2.59 Å) and four longer (2.63 Å) Pt–Ga bond lengths. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded in a 8-coordinate geometry to four equivalent Pt atoms. In the second Ga site, Ga is bonded in a 3-coordinate geometry to three equivalent Pt atoms.
DOI: 10.17188/1688021
title: Materials Data on CrAsO6 by Materials Project

description: CrAsO6 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. Cr is bonded to six O atoms to form distorted CrO6 octahedra that share corners with four equivalent AsO4 tetrahedra. There are a spread of Cr–O bond distances ranging from 1.59–2.14 Å. As is bonded to four O atoms to form AsO4 tetrahedra that share corners with four equivalent CrO6 octahedra. The corner-sharing octahedra tilt angles range from 41–53°. All As–O bond lengths are 1.73 Å. There are six inequivalent O sites. In the first O site, O is bonded in a distorted bent 150 degrees geometry to one Cr and one As atom. In the second O site, O is bonded in a single-bond geometry to one Cr atom. In the third O site, O is bonded in a bent 120 degrees geometry to one Cr and one As atom. In the fourth O site, O is bonded in a single-bond geometry to one Cr atom. In the fifth O site, O is bonded in a bent 120 degrees geometry to one Cr and one As atom. In the sixth O site, O is bonded in a bent 120 degrees geometry to one Cr and one As atom.
DOI: 10.17188/1688022
title: Materials Data on RbTh2F9 by Materials Project

description: RbTh2F9 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Rb1+ is bonded in a 6-coordinate geometry to ten F1- atoms. There are a spread of Rb–F bond distances ranging from 2.78–3.30 Å. Th4+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of Th–F bond distances ranging from 2.37–2.45 Å. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Rb1+ and two equivalent Th4+ atoms. In the second F1- site, F1- is bonded in a distorted trigonal planar geometry to one Rb1+ and two equivalent Th4+ atoms. In the third F1- site, F1- is bonded in a linear geometry to two equivalent Th4+ atoms. In the fourth F1- site, F1- is bonded in a distorted trigonal planar geometry to one Rb1+ and two equivalent Th4+ atoms. In the fifth F1- site, F1- is bonded in a 3-coordinate geometry to two equivalent Rb1+ and two equivalent Th4+ atoms.
DOI: 10.17188/1688024
title: Materials Data on VCl4 by Materials Project

description: VCl4 is Silicon tetrafluoride-like structured and crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four vanadium(iv) chloride molecules. V4+ is bonded in a tetrahedral geometry to four Cl1- atoms. All V–Cl bond lengths are 2.14 Å. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one V4+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one V4+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one V4+ atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one V4+ atom.
DOI: 10.17188/1688025
title: Materials Data on SrLaMnFeO6 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: 10.17188/1688026
title: Materials Data on Rb2NbCuS2 by Materials Project

description: Rb2NbCuS2 crystallizes in the orthorhombic Fddd space group. The structure is two-dimensional and consists of four Rb2NbCuS2 sheets oriented in the (0, 0, 1) direction. Rb is bonded in a 4-coordinate geometry to one Cu and three equivalent S atoms. The Rb–Cu bond length is 3.38 Å. There are a spread of Rb–S bond distances ranging from 3.23–3.72 Å. Nb is bonded in a 4-coordinate geometry to four equivalent S atoms. There are two shorter (2.45 Å) and two longer (2.75 Å) Nb–S bond lengths. Cu is bonded in a linear geometry to two equivalent Rb and two equivalent S atoms. Both Cu–S bond lengths are 2.14 Å. S is bonded in a 6-coordinate geometry to three equivalent Rb, two equivalent Nb, and one Cu atom.
DOI: 10.17188/1688027
title: Materials Data on Lu3Ga8Rh3 by Materials Project

description: Lu3Rh3Ga8 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. there are two inequivalent Lu sites. In the first Lu site, Lu is bonded to twelve Ga atoms to form distorted face-sharing LuGa12 cuboctahedra. There are eight shorter (3.12 Å) and four longer (3.23 Å) Lu–Ga bond lengths. In the second Lu site, Lu is bonded in a 12-coordinate geometry to four Rh and eight Ga atoms. There are two shorter (2.94 Å) and two longer (2.98 Å) Lu–Rh bond lengths. There are four shorter (3.03 Å) and four longer (3.15 Å) Lu–Ga bond lengths. There are two inequivalent Rh sites. In the first Rh site, Rh is bonded in a 8-coordinate geometry to four equivalent Lu and four equivalent Ga atoms. All Rh–Ga bond lengths are 2.60 Å. In the second Rh site, Rh is bonded in a 8-coordinate geometry to two equivalent Lu and six Ga atoms. There are two shorter (2.55 Å) and four longer (2.60 Å) Rh–Ga bond lengths. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded in a 9-coordinate geometry to three Lu, three Rh, and three equivalent Ga atoms. There are two shorter (2.66 Å) and one longer (2.70 Å) Ga–Ga bond lengths. In the second Ga site, Ga is bonded in a 1-coordinate geometry to four Lu, one Rh, and four Ga atoms. The Ga–Ga bond length is 2.52 Å.
DOI: 10.17188/1688028
title: Materials Data on Mn2GaCu3 by Materials Project

description: Mn2Cu3Ga is Hexagonal Laves-derived structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Mn is bonded in a 12-coordinate geometry to four equivalent Mn, nine equivalent Cu, and three equivalent Ga atoms. There are one shorter (2.96 Å) and three longer (2.99 Å) Mn–Mn bond lengths. There are three shorter (2.81 Å) and six longer (2.86 Å) Mn–Cu bond lengths. All Mn–Ga bond lengths are 2.87 Å. Cu is bonded to six equivalent Mn, four equivalent Cu, and two equivalent Ga atoms to form CuMn6Ga2Cu4 cuboctahedra that share corners with four equivalent GaMn6Cu6 cuboctahedra, corners with fourteen equivalent CuMn6Ga2Cu4 cuboctahedra, edges with six equivalent CuMn6Ga2Cu4 cuboctahedra, faces with six equivalent GaMn6Cu6 cuboctahedra, and faces with twelve equivalent CuMn6Ga2Cu4 cuboctahedra. There are two shorter (2.38 Å) and two longer (2.52 Å) Cu–Cu bond lengths. Both Cu–Ga bond lengths are 2.45 Å. Ga is bonded to six equivalent Mn and six equivalent Cu atoms to form GaMn6Cu6 cuboctahedra that share corners with twelve equivalent CuMn6Ga2Cu4 cuboctahedra, edges with six equivalent GaMn6Cu6 cuboctahedra, faces with two equivalent GaMn6Cu6 cuboctahedra, and faces with eighteen equivalent CuMn6Ga2Cu4 cuboctahedra.
DOI: 10.17188/1688030
title: Materials Data on CuMoO4 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: 10.25403/upresearchdata.13640603
title: The impact of trust in transformational leadership on the implementation of robotic process automation (RPA)

description: This study explored the impact of trust in transformational leadership on the implementation of robotic process automation (RPA) which to date has not been widely researched. The study further explored whether if trust was present, its impact was to diminish the fear of job losses. As part of this study, the integrative trust model developed by Mayer, Schoorman & Davis was used to measure trust. To understand these research questions a questionnaire was administered to employees (<i>N</i> = 313) of which 224 were considered valid for the purpose of testing. The results of the testing show that there was no relation between trust in transformational leadership on the implementation of RPA, although tests indicate that there is a chance that trust in transformational leadership impacts the implementation of RPA. Similarly, the results showed that there was no relationship between trust in transformational leadership and the fear of job losses but there is a chance that trust impacts the fear of job losses. In addition, the study showed that there were high levels of trust, belief in the implementation of RPA and little fear of job losses. The findings offered support for positive future developments in research and practice whilst understanding the business problem relating to whether trust in transformational leadership can influence the effective implementation of RPA and lead to a decrease in the fear of job losses.
DOI: 10.17188/1688031
title: Materials Data on Yb6Al43Cr4 by Materials Project

description: Yb6Cr4Al43 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. Yb is bonded in a 6-coordinate geometry to one Yb, one Cr, and fifteen Al atoms. The Yb–Yb bond length is 3.39 Å. The Yb–Cr bond length is 3.51 Å. There are a spread of Yb–Al bond distances ranging from 3.06–3.44 Å. There are two inequivalent Cr sites. In the first Cr site, Cr is bonded in a cuboctahedral geometry to twelve Al atoms. There are six shorter (2.65 Å) and six longer (2.78 Å) Cr–Al bond lengths. In the second Cr site, Cr is bonded in a 10-coordinate geometry to two equivalent Yb and ten Al atoms. There are a spread of Cr–Al bond distances ranging from 2.54–2.67 Å. There are seven inequivalent Al sites. In the first Al site, Al is bonded in a 12-coordinate geometry to two equivalent Yb, one Cr, and nine Al atoms. There are a spread of Al–Al bond distances ranging from 2.75–2.94 Å. In the second Al site, Al is bonded in a 12-coordinate geometry to two equivalent Yb, one Cr, and nine Al atoms. There are a spread of Al–Al bond distances ranging from 2.71–3.11 Å. In the third Al site, Al is bonded in a 12-coordinate geometry to four equivalent Yb and eight Al atoms. There are two shorter (2.78 Å) and two longer (2.84 Å) Al–Al bond lengths. In the fourth Al site, Al is bonded in a 2-coordinate geometry to two equivalent Cr and ten Al atoms. There are two shorter (2.78 Å) and four longer (2.89 Å) Al–Al bond lengths. In the fifth Al site, Al is bonded in a 10-coordinate geometry to two equivalent Yb, one Cr, and seven Al atoms. There are one shorter (2.74 Å) and two longer (2.82 Å) Al–Al bond lengths. In the sixth Al site, Al is bonded in a 12-coordinate geometry to one Yb, two Cr, and nine Al atoms. Both Al–Al bond lengths are 2.95 Å. In the seventh Al site, Al is bonded to three equivalent Yb and nine Al atoms to form a mixture of face and corner-sharing AlYb3Al9 cuboctahedra.
DOI: 10.25403/upresearchdata.13640603.v1
title: The impact of trust in transformational leadership on the implementation of robotic process automation (RPA)

description: This study explored the impact of trust in transformational leadership on the implementation of robotic process automation (RPA) which to date has not been widely researched. The study further explored whether if trust was present, its impact was to diminish the fear of job losses. As part of this study, the integrative trust model developed by Mayer, Schoorman & Davis was used to measure trust. To understand these research questions a questionnaire was administered to employees (<i>N</i> = 313) of which 224 were considered valid for the purpose of testing. The results of the testing show that there was no relation between trust in transformational leadership on the implementation of RPA, although tests indicate that there is a chance that trust in transformational leadership impacts the implementation of RPA. Similarly, the results showed that there was no relationship between trust in transformational leadership and the fear of job losses but there is a chance that trust impacts the fear of job losses. In addition, the study showed that there were high levels of trust, belief in the implementation of RPA and little fear of job losses. The findings offered support for positive future developments in research and practice whilst understanding the business problem relating to whether trust in transformational leadership can influence the effective implementation of RPA and lead to a decrease in the fear of job losses.
DOI: 10.17188/1688032
title: Materials Data on CrHO2 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: 10.17188/1688033
title: Materials Data on K2B2Se3O10 by Materials Project

description: K2B2Se3O10 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. K1+ is bonded in a 5-coordinate geometry to six O2- atoms. There are a spread of K–O bond distances ranging from 2.74–3.12 Å. B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.43–1.51 Å. There are two inequivalent Se4+ sites. In the first Se4+ site, Se4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.67–1.79 Å. In the second Se4+ site, Se4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is one shorter (1.66 Å) and two longer (1.79 Å) Se–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent B3+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one B3+, and one Se4+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one K1+, one B3+, and one Se4+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one Se4+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one B3+, and one Se4+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to three equivalent K1+ and one Se4+ atom.
DOI: 10.17188/1688034
title: Materials Data on Li3V4(OF3)3 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: 10.17188/1688035
title: Materials Data on Mn5Fe2BC2 by Materials Project

description: Mn5Fe2BC2 is Cementite-derived structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent Mn sites. In the first Mn site, Mn is bonded in a 3-coordinate geometry to one B and two equivalent C atoms. The Mn–B bond length is 2.04 Å. Both Mn–C bond lengths are 1.95 Å. In the second Mn site, Mn is bonded in a 3-coordinate geometry to one B and two equivalent C atoms. The Mn–B bond length is 2.09 Å. There is one shorter (1.97 Å) and one longer (1.99 Å) Mn–C bond length. In the third Mn site, Mn is bonded in a 2-coordinate geometry to two equivalent B and one C atom. There are one shorter (2.07 Å) and one longer (2.34 Å) Mn–B bond lengths. The Mn–C bond length is 1.99 Å. There are two inequivalent Fe sites. In the first Fe site, Fe is bonded in a 3-coordinate geometry to one B and two equivalent C atoms. The Fe–B bond length is 2.00 Å. Both Fe–C bond lengths are 1.92 Å. In the second Fe site, Fe is bonded in a distorted water-like geometry to two equivalent C atoms. Both Fe–C bond lengths are 1.97 Å. B is bonded in a 6-coordinate geometry to seven Mn and one Fe atom. C is bonded in a 6-coordinate geometry to four Mn and two Fe atoms.