cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1733892
title: Materials Data on KCu3PbSe4 by Materials Project

description: KCu3PbSe4 crystallizes in the cubic P-43m space group. The structure is three-dimensional. K1+ is bonded to four equivalent Se2- atoms to form KSe4 tetrahedra that share corners with four equivalent PbSe4 tetrahedra and corners with twelve equivalent CuSe4 tetrahedra. All K–Se bond lengths are 2.97 Å. Cu+1.67+ is bonded to four equivalent Se2- atoms to form CuSe4 tetrahedra that share corners with four equivalent KSe4 tetrahedra, corners with eight equivalent CuSe4 tetrahedra, and edges with two equivalent PbSe4 tetrahedra. All Cu–Se bond lengths are 2.71 Å. Pb2+ is bonded to four equivalent Se2- atoms to form PbSe4 tetrahedra that share corners with four equivalent KSe4 tetrahedra and edges with six equivalent CuSe4 tetrahedra. All Pb–Se bond lengths are 2.57 Å. Se2- is bonded to one K1+, three equivalent Cu+1.67+, and one Pb2+ atom to form a mixture of distorted edge and corner-sharing SeKCu3Pb trigonal bipyramids.
DOI: 10.17188/1733893
title: Materials Data on Tm2Si3Pd by Materials Project

description: Tm2PdSi3 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Tm sites. In the first Tm site, Tm is bonded to four equivalent Pd and eight equivalent Si atoms to form a mixture of distorted edge and face-sharing TmSi8Pd4 cuboctahedra. There are two shorter (2.99 Å) and two longer (3.16 Å) Tm–Pd bond lengths. There are four shorter (3.00 Å) and four longer (3.12 Å) Tm–Si bond lengths. In the second Tm site, Tm is bonded to twelve equivalent Si atoms to form a mixture of edge and face-sharing TmSi12 cuboctahedra. There are six shorter (3.03 Å) and six longer (3.05 Å) Tm–Si bond lengths. Pd is bonded in a 3-coordinate geometry to six equivalent Tm and three equivalent Si atoms. All Pd–Si bond lengths are 2.39 Å. Si is bonded in a 1-coordinate geometry to six Tm, one Pd, and two equivalent Si atoms. Both Si–Si bond lengths are 2.34 Å.
DOI: 10.5281/zenodo.4479804
title: Calibrating a high-speed contact-resonance profilometer (Data)

description: Raw data, scripts and figures used for the article "Calibrating a high-speed contact-resonance profilometer", published in <em>Journal of Sensors and Sensor Systems</em> on 07 Jul 2020. The data/scripts can be opened/executed by the software "Matlab"
description: This project has received funding from the EMPIR program co-financed by the Participating States and from the European Union's Horizon 2020 research and innovation program under no. 17IND05 MicroProbes.
DOI: 10.5281/zenodo.4479803
title: Calibrating a high-speed contact-resonance profilometer (Data)

description: Raw data, scripts and figures used for the article "Calibrating a high-speed contact-resonance profilometer", published in <em>Journal of Sensors and Sensor Systems</em> on 07 Jul 2020. The data/scripts can be opened/executed by the software "Matlab"
description: This project has received funding from the EMPIR program co-financed by the Participating States and from the European Union's Horizon 2020 research and innovation program under no. 17IND05 MicroProbes.
DOI: 10.17188/1733895
title: Materials Data on Ca2ZnAs2(H2O5)2 by Materials Project

description: Ca2ZnAs2(H2O5)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ca2+ is bonded to seven O2- atoms to form distorted CaO7 pentagonal bipyramids that share corners with two equivalent CaO7 pentagonal bipyramids, corners with four equivalent AsO4 tetrahedra, edges with two equivalent ZnO6 octahedra, an edgeedge with one CaO7 pentagonal bipyramid, and an edgeedge with one AsO4 tetrahedra. There are a spread of Ca–O bond distances ranging from 2.40–2.54 Å. Zn2+ is bonded to six O2- atoms to form ZnO6 octahedra that share corners with four equivalent AsO4 tetrahedra and edges with four equivalent CaO7 pentagonal bipyramids. There are a spread of Zn–O bond distances ranging from 2.07–2.28 Å. As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with two equivalent ZnO6 octahedra, corners with four equivalent CaO7 pentagonal bipyramids, and an edgeedge with one CaO7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 49–57°. There are a spread of As–O bond distances ranging from 1.70–1.74 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.78 Å) H–O bond length. In the second H1+ site, H1+ is bonded in a distorted bent 150 degrees geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.55 Å) H–O bond length. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Ca2+, one Zn2+, and one As5+ atom. In the second O2- site, O2- is bonded in a distorted water-like geometry to one Ca2+, one Zn2+, and two H1+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ca2+, one As5+, and one H1+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ca2+, one As5+, and one H1+ atom. In the fifth O2- site, O2- is bonded to two equivalent Ca2+, one Zn2+, and one As5+ atom to form a mixture of distorted edge and corner-sharing OCa2ZnAs tetrahedra.
DOI: 10.17188/1733896
title: Materials Data on CsYbI3 by Materials Project

description: CsYbI3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Cs1+ is bonded in a 8-coordinate geometry to eight I1- atoms. There are a spread of Cs–I bond distances ranging from 3.90–4.21 Å. Yb2+ is bonded to six I1- atoms to form corner-sharing YbI6 octahedra. The corner-sharing octahedra tilt angles range from 18–23°. There are two shorter (3.13 Å) and four longer (3.14 Å) Yb–I bond lengths. There are two inequivalent I1- sites. In the first I1- site, I1- is bonded in a 4-coordinate geometry to two equivalent Cs1+ and two equivalent Yb2+ atoms. In the second I1- site, I1- is bonded in a 5-coordinate geometry to three equivalent Cs1+ and two equivalent Yb2+ atoms.
DOI: 10.17188/1733897
title: Materials Data on MnC4Br3N by Materials Project

description: MnBr3C4N crystallizes in the monoclinic P2_1 space group. The structure is one-dimensional and consists of two C4N clusters and one MnBr3 ribbon oriented in the (0, 1, 0) direction. In each C4N cluster, there are four inequivalent C1+ sites. In the first C1+ site, C1+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.55 Å. In the second C1+ site, C1+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.43 Å. In the third C1+ site, C1+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.57 Å. In the fourth C1+ site, C1+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.67 Å. N3- is bonded in a 4-coordinate geometry to four C1+ atoms. In the MnBr3 ribbon, Mn2+ is bonded to six Br1- atoms to form face-sharing MnBr6 octahedra. There are a spread of Mn–Br bond distances ranging from 2.52–2.58 Å. There are three inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a distorted L-shaped geometry to two equivalent Mn2+ atoms. In the second Br1- site, Br1- is bonded in a distorted L-shaped geometry to two equivalent Mn2+ atoms. In the third Br1- site, Br1- is bonded in a 2-coordinate geometry to two equivalent Mn2+ atoms.
DOI: 10.17188/1733898
title: Materials Data on ZnGeN2 by Materials Project

description: ZnGeN2 is Enargite-like structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Zn2+ is bonded to four N3- atoms to form ZnN4 tetrahedra that share corners with two equivalent ZnN4 tetrahedra, corners with eight equivalent GeN4 tetrahedra, and an edgeedge with one ZnN4 tetrahedra. There are a spread of Zn–N bond distances ranging from 2.00–2.11 Å. Ge4+ is bonded to four N3- atoms to form GeN4 tetrahedra that share corners with two equivalent GeN4 tetrahedra, corners with eight equivalent ZnN4 tetrahedra, and an edgeedge with one GeN4 tetrahedra. There are a spread of Ge–N bond distances ranging from 1.87–1.92 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded to two equivalent Zn2+ and two equivalent Ge4+ atoms to form a mixture of corner and edge-sharing NZn2Ge2 tetrahedra. In the second N3- site, N3- is bonded to two equivalent Zn2+ and two equivalent Ge4+ atoms to form a mixture of corner and edge-sharing NZn2Ge2 tetrahedra.
DOI: 10.17188/1733899
title: Materials Data on Mg6SnB by Materials Project

description: Mg6BSn crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are four inequivalent Mg sites. In the first Mg site, Mg is bonded in a 2-coordinate geometry to four Mg and two equivalent Sn atoms. There are two shorter (3.17 Å) and two longer (3.18 Å) Mg–Mg bond lengths. There are one shorter (2.95 Å) and one longer (3.13 Å) Mg–Sn bond lengths. In the second Mg site, Mg is bonded in a distorted linear geometry to six Mg and two equivalent Sn atoms. There are four shorter (3.14 Å) and two longer (3.15 Å) Mg–Mg bond lengths. Both Mg–Sn bond lengths are 2.99 Å. In the third Mg site, Mg is bonded in a 12-coordinate geometry to eight Mg, two equivalent B, and two equivalent Sn atoms. There are a spread of Mg–Mg bond distances ranging from 2.97–3.05 Å. There are one shorter (2.97 Å) and one longer (3.10 Å) Mg–B bond lengths. Both Mg–Sn bond lengths are 3.17 Å. In the fourth Mg site, Mg is bonded to ten Mg and two equivalent B atoms to form a mixture of distorted face and corner-sharing MgMg10B2 cuboctahedra. Both Mg–B bond lengths are 2.99 Å. B is bonded in a 4-coordinate geometry to six Mg atoms. Sn is bonded in a distorted q6 geometry to ten Mg atoms.
DOI: 10.17188/1733900
title: Materials Data on CaCo3(P2O7)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: 10.17188/1733901
title: Materials Data on ScF3 by Materials Project

description: ScF3 is alpha Rhenium trioxide structured and crystallizes in the monoclinic C2 space group. The structure is three-dimensional. Sc3+ is bonded to six F1- atoms to form corner-sharing ScF6 octahedra. The corner-sharing octahedra tilt angles range from 5–11°. There are a spread of Sc–F bond distances ranging from 2.03–2.05 Å. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a linear geometry to two equivalent Sc3+ atoms. In the second F1- site, F1- is bonded in a linear geometry to two equivalent Sc3+ atoms.
DOI: 10.5281/zenodo.4495006
title: Optimizing a Cantilever Measurement System towards High Speed, Nonreactive Contact-Resonance-Profilometry (Data)

description: Raw data, scripts and figures used for the article "Optimizing a Cantilever Measurement System towards High Speed, Nonreactive Contact-Resonance-Profilometry", published in <em>Proceedings </em>on 21 Nov 2018. The data/scripts can be opened/executed by the software "Matlab"
description: This project has received funding from the EMPIR program co-financed by the Participating States and from the European Union's Horizon 2020 research and innovation program under no. 17IND05 MicroProbes.
DOI: 10.17188/1733902
title: Materials Data on Zr6Al7Cu16 by Materials Project

description: Zr6Cu16Al7 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Zr is bonded in a 12-coordinate geometry to eight Cu and four equivalent Al atoms. There are four shorter (2.92 Å) and four longer (2.93 Å) Zr–Cu bond lengths. All Zr–Al bond lengths are 3.05 Å. There are two inequivalent Cu sites. In the first Cu site, Cu is bonded in a 7-coordinate geometry to three equivalent Zr, six Cu, and four Al atoms. There are three shorter (2.66 Å) and three longer (2.86 Å) Cu–Cu bond lengths. There are one shorter (2.48 Å) and three longer (2.64 Å) Cu–Al bond lengths. In the second Cu site, Cu is bonded in a 12-coordinate geometry to three equivalent Zr, six Cu, and three equivalent Al atoms. All Cu–Cu bond lengths are 2.68 Å. All Cu–Al bond lengths are 2.45 Å. There are two inequivalent Al sites. In the first Al site, Al is bonded in a body-centered cubic geometry to eight equivalent Cu atoms. In the second Al site, Al is bonded to four equivalent Zr and eight Cu atoms to form a mixture of distorted face and corner-sharing AlZr4Cu8 cuboctahedra.
DOI: 10.17188/1733903
title: Materials Data on LuB4Rh by Materials Project

description: LuRhB4 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. Lu3+ is bonded in a 2-coordinate geometry to fourteen B+1.50- atoms. There are a spread of Lu–B bond distances ranging from 2.60–2.75 Å. Rh3+ is bonded in a 10-coordinate geometry to ten B+1.50- atoms. There are a spread of Rh–B bond distances ranging from 2.24–2.41 Å. There are four inequivalent B+1.50- sites. In the first B+1.50- site, B+1.50- is bonded in a 9-coordinate geometry to two equivalent Lu3+, four equivalent Rh3+, and three B+1.50- atoms. There is two shorter (1.73 Å) and one longer (1.76 Å) B–B bond length. In the second B+1.50- site, B+1.50- is bonded in a 9-coordinate geometry to four equivalent Lu3+, two equivalent Rh3+, and three B+1.50- atoms. There is one shorter (1.74 Å) and one longer (1.86 Å) B–B bond length. In the third B+1.50- site, B+1.50- is bonded in a 9-coordinate geometry to four equivalent Lu3+, two equivalent Rh3+, and three B+1.50- atoms. There is one shorter (1.75 Å) and one longer (1.86 Å) B–B bond length. In the fourth B+1.50- site, B+1.50- is bonded in a 9-coordinate geometry to four equivalent Lu3+, two equivalent Rh3+, and three B+1.50- atoms.
DOI: 10.5281/zenodo.4495005
title: Optimizing a Cantilever Measurement System towards High Speed, Nonreactive Contact-Resonance-Profilometry (Data)

description: Raw data, scripts and figures used for the article "Optimizing a Cantilever Measurement System towards High Speed, Nonreactive Contact-Resonance-Profilometry", published in <em>Proceedings </em>on 21 Nov 2018. The data/scripts can be opened/executed by the software "Matlab"
description: This project has received funding from the EMPIR program co-financed by the Participating States and from the European Union's Horizon 2020 research and innovation program under no. 17IND05 MicroProbes.
DOI: 10.17188/1733904
title: Materials Data on Y2CuNi by Materials Project

description: Y2NiCu crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two Y2NiCu ribbons oriented in the (1, 0, 0) direction. Y is bonded in a linear geometry to one Ni and one Cu atom. The Y–Ni bond length is 2.33 Å. The Y–Cu bond length is 2.79 Å. Ni is bonded in a linear geometry to two equivalent Y atoms. Cu is bonded in a linear geometry to two equivalent Y atoms.
DOI: 10.17188/1733905
title: Materials Data on Si4P4Os by Materials Project

description: OsSi4P4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. Os4+ is bonded in a distorted T-shaped geometry to three Si4- atoms. There are two shorter (2.37 Å) and one longer (2.39 Å) Os–Si bond lengths. There are four inequivalent Si4- sites. In the first Si4- site, Si4- is bonded to one Os4+ and three P3+ atoms to form corner-sharing SiP3Os tetrahedra. There are a spread of Si–P bond distances ranging from 2.28–2.33 Å. In the second Si4- site, Si4- is bonded to four P3+ atoms to form corner-sharing SiP4 tetrahedra. There are a spread of Si–P bond distances ranging from 2.24–2.28 Å. In the third Si4- site, Si4- is bonded to one Os4+ and three P3+ atoms to form corner-sharing SiP3Os tetrahedra. There are two shorter (2.31 Å) and one longer (2.32 Å) Si–P bond lengths. In the fourth Si4- site, Si4- is bonded to one Os4+ and three P3+ atoms to form corner-sharing SiP3Os tetrahedra. There are two shorter (2.32 Å) and one longer (2.33 Å) Si–P bond lengths. There are four inequivalent P3+ sites. In the first P3+ site, P3+ is bonded in a distorted T-shaped geometry to three Si4- atoms. In the second P3+ site, P3+ is bonded in a trigonal non-coplanar geometry to three Si4- atoms. In the third P3+ site, P3+ is bonded in a trigonal non-coplanar geometry to three Si4- atoms. In the fourth P3+ site, P3+ is bonded in a tetrahedral geometry to four Si4- atoms.
DOI: 10.17188/1733906
title: Materials Data on KGaGeS4 by Materials Project

description: KGaGeS4 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of K–S bond distances ranging from 3.32–3.75 Å. In the second K1+ site, K1+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of K–S bond distances ranging from 3.31–3.81 Å. There are two inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to four S2- atoms to form GaS4 tetrahedra that share a cornercorner with one GaS4 tetrahedra, a cornercorner with one GeS4 tetrahedra, and an edgeedge with one GeS4 tetrahedra. There are a spread of Ga–S bond distances ranging from 2.24–2.35 Å. In the second Ga3+ site, Ga3+ is bonded to four S2- atoms to form GaS4 tetrahedra that share a cornercorner with one GaS4 tetrahedra and corners with three GeS4 tetrahedra. There are a spread of Ga–S bond distances ranging from 2.25–2.32 Å. There are two inequivalent Ge4+ sites. In the first Ge4+ site, Ge4+ is bonded to four S2- atoms to form GeS4 tetrahedra that share a cornercorner with one GaS4 tetrahedra, a cornercorner with one GeS4 tetrahedra, and an edgeedge with one GaS4 tetrahedra. There are a spread of Ge–S bond distances ranging from 2.23–2.26 Å. In the second Ge4+ site, Ge4+ is bonded to four S2- atoms to form GeS4 tetrahedra that share a cornercorner with one GeS4 tetrahedra and corners with three GaS4 tetrahedra. There are a spread of Ge–S bond distances ranging from 2.23–2.28 Å. There are eight inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to two K1+, one Ga3+, and one Ge4+ atom. In the second S2- site, S2- is bonded in a 4-coordinate geometry to two K1+, one Ga3+, and one Ge4+ atom. In the third S2- site, S2- is bonded in a 2-coordinate geometry to two K1+ and two Ge4+ atoms. In the fourth S2- site, S2- is bonded in a 2-coordinate geometry to two K1+ and two Ga3+ atoms. In the fifth S2- site, S2- is bonded in a 2-coordinate geometry to two K1+, one Ga3+, and one Ge4+ atom. In the sixth S2- site, S2- is bonded in a 2-coordinate geometry to two K1+, one Ga3+, and one Ge4+ atom. In the seventh S2- site, S2- is bonded in a 4-coordinate geometry to two K1+, one Ga3+, and one Ge4+ atom. In the eighth S2- site, S2- is bonded in a 4-coordinate geometry to two K1+, one Ga3+, and one Ge4+ atom.
DOI: 10.17188/1733907
title: Materials Data on K2Cd(BH4)4 by Materials Project

description: K2Cd(BH4)4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 8-coordinate geometry to eight H+0.50+ atoms. There are a spread of K–H bond distances ranging from 2.71–2.94 Å. In the second K1+ site, K1+ is bonded in a 3-coordinate geometry to eight H+0.50+ atoms. There are a spread of K–H bond distances ranging from 2.57–3.08 Å. Cd2+ is bonded in a 8-coordinate geometry to eight H+0.50+ atoms. There are a spread of Cd–H bond distances ranging from 2.02–2.38 Å. There are four inequivalent B3- sites. In the first B3- site, B3- is bonded in a tetrahedral geometry to four H+0.50+ atoms. There are a spread of B–H bond distances ranging from 1.22–1.25 Å. In the second B3- site, B3- is bonded in a tetrahedral geometry to four H+0.50+ atoms. There are a spread of B–H bond distances ranging from 1.22–1.26 Å. In the third B3- site, B3- is bonded in a tetrahedral geometry to four H+0.50+ atoms. There are a spread of B–H bond distances ranging from 1.21–1.25 Å. In the fourth B3- site, B3- is bonded in a tetrahedral geometry to four H+0.50+ atoms. There are a spread of B–H bond distances ranging from 1.22–1.25 Å. There are sixteen inequivalent H+0.50+ sites. In the first H+0.50+ site, H+0.50+ is bonded in a distorted single-bond geometry to two K1+ and one B3- atom. In the second H+0.50+ site, H+0.50+ is bonded in a distorted single-bond geometry to one K1+, one Cd2+, and one B3- atom. In the third H+0.50+ site, H+0.50+ is bonded in a distorted single-bond geometry to one K1+ and one B3- atom. In the fourth H+0.50+ site, H+0.50+ is bonded in a distorted single-bond geometry to one K1+, one Cd2+, and one B3- atom. In the fifth H+0.50+ site, H+0.50+ is bonded in a single-bond geometry to one B3- atom. In the sixth H+0.50+ site, H+0.50+ is bonded in a distorted water-like geometry to one Cd2+ and one B3- atom. In the seventh H+0.50+ site, H+0.50+ is bonded in a distorted single-bond geometry to one K1+, one Cd2+, and one B3- atom. In the eighth H+0.50+ site, H+0.50+ is bonded in a single-bond geometry to one K1+ and one B3- atom. In the ninth H+0.50+ site, H+0.50+ is bonded in a distorted L-shaped geometry to one Cd2+ and one B3- atom. In the tenth H+0.50+ site, H+0.50+ is bonded in a distorted single-bond geometry to one K1+, one Cd2+, and one B3- atom. In the eleventh H+0.50+ site, H+0.50+ is bonded in a distorted single-bond geometry to one K1+ and one B3- atom. In the twelfth H+0.50+ site, H+0.50+ is bonded in a single-bond geometry to two K1+ and one B3- atom. In the thirteenth H+0.50+ site, H+0.50+ is bonded in a single-bond geometry to two K1+ and one B3- atom. In the fourteenth H+0.50+ site, H+0.50+ is bonded in a single-bond geometry to two equivalent K1+ and one B3- atom. In the fifteenth H+0.50+ site, H+0.50+ is bonded in a single-bond geometry to one K1+, one Cd2+, and one B3- atom. In the sixteenth H+0.50+ site, H+0.50+ is bonded in a water-like geometry to one Cd2+ and one B3- atom.
DOI: 10.17188/1733908
title: Materials Data on Li7IrN4 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