cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1692479
title: Materials Data on Sr2SmTa(CuO4)2 by Materials Project

description: Sr2SmTa(CuO4)2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Sr–O bond distances ranging from 2.76–2.88 Å. In the second Sr2+ site, Sr2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Sr–O bond distances ranging from 2.76–2.85 Å. Sm3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Sm–O bond distances ranging from 2.43–2.54 Å. Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with four equivalent TaO6 octahedra and corners with two equivalent CuO5 square pyramids. The corner-sharing octahedral tilt angles are 28°. There is two shorter (1.97 Å) and four longer (2.01 Å) Ta–O bond length. Cu2+ is bonded to five O2- atoms to form CuO5 square pyramids that share a cornercorner with one TaO6 octahedra and corners with four equivalent CuO5 square pyramids. The corner-sharing octahedral tilt angles are 2°. There are a spread of Cu–O bond distances ranging from 1.96–2.26 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Sr2+ and two equivalent Ta5+ atoms. In the second O2- site, O2- is bonded in a 6-coordinate geometry to two Sr2+, two equivalent Sm3+, and two equivalent Cu2+ atoms. In the third O2- site, O2- is bonded in a 6-coordinate geometry to four Sr2+, one Ta5+, and one Cu2+ atom. In the fourth O2- site, O2- is bonded in a 6-coordinate geometry to two Sr2+, two equivalent Sm3+, and two equivalent Cu2+ atoms. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Sr2+ and two equivalent Ta5+ atoms. In the sixth O2- site, O2- is bonded in a 6-coordinate geometry to two Sr2+, two equivalent Sm3+, and two equivalent Cu2+ atoms.
DOI: 10.17188/1692480
title: Materials Data on FeOF 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: 10.17188/1692481
title: Materials Data on Nb5Si3N by Materials Project

description: Nb5Si3N crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. there are two inequivalent Nb3+ sites. In the first Nb3+ site, Nb3+ is bonded in a 7-coordinate geometry to five equivalent Si4- and two equivalent N3- atoms. There are a spread of Nb–Si bond distances ranging from 2.65–3.01 Å. Both Nb–N bond lengths are 2.22 Å. In the second Nb3+ site, Nb3+ is bonded to six equivalent Si4- atoms to form a mixture of distorted corner, edge, and face-sharing NbSi6 octahedra. The corner-sharing octahedral tilt angles are 31°. All Nb–Si bond lengths are 2.66 Å. Si4- is bonded in a 9-coordinate geometry to nine Nb3+ atoms. N3- is bonded to six equivalent Nb3+ atoms to form face-sharing NNb6 octahedra.
DOI: 10.17188/1692482
title: Materials Data on UAl4B3O14 by Materials Project

description: UAl4B3O14 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. U is bonded in a 2-coordinate geometry to six O atoms. There are a spread of U–O bond distances ranging from 1.80–2.47 Å. There are four inequivalent Al sites. In the first Al site, Al is bonded to five O atoms to form distorted AlO5 tetrahedra that share corners with two equivalent AlO6 octahedra, edges with two equivalent AlO6 octahedra, and an edgeedge with one AlO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 50°. There are a spread of Al–O bond distances ranging from 1.73–2.36 Å. In the second Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with two equivalent AlO5 trigonal bipyramids, edges with two equivalent AlO6 octahedra, and edges with two equivalent AlO5 tetrahedra. There are a spread of Al–O bond distances ranging from 1.89–1.95 Å. In the third Al site, Al is bonded to five O atoms to form AlO5 trigonal bipyramids that share corners with two equivalent AlO6 octahedra and an edgeedge with one AlO5 tetrahedra. The corner-sharing octahedral tilt angles are 48°. There are a spread of Al–O bond distances ranging from 1.80–1.98 Å. In the fourth Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with two equivalent AlO5 tetrahedra and edges with two equivalent AlO6 octahedra. There is two shorter (1.84 Å) and four longer (1.94 Å) Al–O bond length. There are three inequivalent B sites. In the first B site, B is bonded in a trigonal planar geometry to three O atoms. All B–O bond lengths are 1.37 Å. In the second B site, B is bonded in a trigonal planar geometry to three O atoms. There is one shorter (1.36 Å) and two longer (1.40 Å) B–O bond length. In the third B site, B is bonded in a trigonal planar geometry to three O atoms. All B–O bond lengths are 1.38 Å. There are eleven inequivalent O sites. In the first O site, O is bonded in a bent 120 degrees geometry to two Al atoms. In the second O site, O is bonded in a trigonal planar geometry to two Al and one B atom. In the third O site, O is bonded in a single-bond geometry to one U atom. In the fourth O site, O is bonded in a linear geometry to one Al and one B atom. In the fifth O site, O is bonded to four Al atoms to form distorted corner-sharing OAl4 trigonal pyramids. In the sixth O site, O is bonded in a single-bond geometry to one U atom. In the seventh O site, O is bonded in a distorted trigonal planar geometry to two equivalent Al and one B atom. In the eighth O site, O is bonded in a 2-coordinate geometry to one U, one Al, and one B atom. In the ninth O site, O is bonded in a distorted T-shaped geometry to two equivalent Al and one B atom. In the tenth O site, O is bonded in a trigonal planar geometry to three Al atoms. In the eleventh O site, O is bonded in a distorted trigonal planar geometry to one U, one Al, and one B atom.
DOI: 10.17188/1692483
title: Materials Data on La2TiCrO6 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: 10.17188/1692485
title: Materials Data on Li5V6O5F19 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: 10.17188/1692486
title: Materials Data on Pr4NiS7 by Materials Project

description: Pr4NiS7 crystallizes in the hexagonal P6_3 space group. The structure is three-dimensional. there are two inequivalent Pr3+ sites. In the first Pr3+ site, Pr3+ is bonded in a distorted rectangular see-saw-like geometry to four S2- atoms. There are one shorter (2.67 Å) and three longer (2.70 Å) Pr–S bond lengths. In the second Pr3+ site, Pr3+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Pr–S bond distances ranging from 2.74–3.22 Å. Ni2+ is bonded to six equivalent S2- atoms to form face-sharing NiS6 octahedra. There are three shorter (2.44 Å) and three longer (2.70 Å) Ni–S bond lengths. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to four Pr3+ atoms. In the second S2- site, S2- is bonded to four Pr3+ atoms to form corner-sharing SPr4 tetrahedra. In the third S2- site, S2- is bonded to three equivalent Pr3+ and two equivalent Ni2+ atoms to form distorted SPr3Ni2 square pyramids that share corners with two equivalent SPr3Ni2 square pyramids, corners with three equivalent SPr4 tetrahedra, edges with four equivalent SPr3Ni2 square pyramids, and faces with two equivalent SPr3Ni2 square pyramids.
DOI: 10.17188/1692487
title: Materials Data on Ba3Y2O6 by Materials Project

description: Ba3Y2O6 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 1-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.56–3.14 Å. In the second Ba2+ site, Ba2+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. All Ba–O bond lengths are 2.85 Å. Y3+ is bonded to five O2- atoms to form corner-sharing YO5 square pyramids. There are one shorter (2.13 Å) and four longer (2.25 Å) Y–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and two equivalent Y3+ atoms. In the second O2- site, O2- is bonded to five equivalent Ba2+ and one Y3+ atom to form a mixture of distorted corner and edge-sharing OBa5Y octahedra. The corner-sharing octahedral tilt angles are 13°.
DOI: 10.17188/1692488
title: Materials Data on V3F10 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: 10.17188/1692489
title: Materials Data on Tm(MnSi)2 by Materials Project

description: TmMn2Si2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Tm3+ is bonded in a distorted body-centered cubic geometry to eight equivalent Si4- atoms. All Tm–Si bond lengths are 2.99 Å. Mn+2.50+ is bonded to four equivalent Si4- atoms to form a mixture of edge and corner-sharing MnSi4 tetrahedra. All Mn–Si bond lengths are 2.35 Å. Si4- is bonded in a 9-coordinate geometry to four equivalent Tm3+, four equivalent Mn+2.50+, and one Si4- atom. The Si–Si bond length is 2.44 Å.
DOI: 10.17188/1692490
title: Materials Data on V3(CuS2)4 by Materials Project

description: V3(CuS2)4 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are two inequivalent V4+ sites. In the first V4+ site, V4+ is bonded to four S2- atoms to form VS4 tetrahedra that share corners with three equivalent CuS6 octahedra, corners with four equivalent VS4 tetrahedra, and edges with two equivalent CuS4 tetrahedra. The corner-sharing octahedra tilt angles range from 49–52°. There are a spread of V–S bond distances ranging from 2.19–2.31 Å. In the second V4+ site, V4+ is bonded to four S2- atoms to form VS4 tetrahedra that share corners with three equivalent CuS6 octahedra, corners with four VS4 tetrahedra, and edges with two CuS4 tetrahedra. The corner-sharing octahedra tilt angles range from 50–52°. There are a spread of V–S bond distances ranging from 2.19–2.31 Å. There are three inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to six S2- atoms to form CuS6 octahedra that share corners with nine VS4 tetrahedra and corners with nine CuS4 tetrahedra. There are a spread of Cu–S bond distances ranging from 2.50–2.53 Å. In the second Cu1+ site, Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with three equivalent CuS6 octahedra, corners with four equivalent CuS4 tetrahedra, and edges with two equivalent VS4 tetrahedra. The corner-sharing octahedra tilt angles range from 52–59°. There are a spread of Cu–S bond distances ranging from 2.23–2.34 Å. In the third Cu1+ site, Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with three equivalent CuS6 octahedra, corners with four CuS4 tetrahedra, and edges with two VS4 tetrahedra. The corner-sharing octahedra tilt angles range from 52–59°. There are a spread of Cu–S bond distances ranging from 2.23–2.34 Å. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to one V4+ and three Cu1+ atoms. In the second S2- site, S2- is bonded in a 4-coordinate geometry to one V4+ and three Cu1+ atoms. In the third S2- site, S2- is bonded in a trigonal non-coplanar geometry to three V4+ atoms. In the fourth S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to three Cu1+ atoms. In the fifth S2- site, S2- is bonded in a 4-coordinate geometry to two equivalent V4+ and two Cu1+ atoms. In the sixth S2- site, S2- is bonded in a 4-coordinate geometry to two V4+ and two Cu1+ atoms.
DOI: 10.17188/1692491
title: Materials Data on SmMnO3 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: 10.17188/1692492
title: Materials Data on Rb2NaSmF6 by Materials Project

description: Rb2NaSmF6 is (Cubic) Perovskite-derived structured and 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, faces with four equivalent NaF6 octahedra, and faces with four equivalent SmF6 octahedra. All Rb–F bond lengths are 3.23 Å. Na1+ is bonded to six equivalent F1- atoms to form NaF6 octahedra that share corners with six equivalent SmF6 octahedra and faces with eight equivalent RbF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Na–F bond lengths are 2.32 Å. Sm3+ is bonded to six equivalent F1- atoms to form SmF6 octahedra that share corners with six equivalent NaF6 octahedra and faces with eight equivalent RbF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Sm–F bond lengths are 2.24 Å. F1- is bonded in a distorted linear geometry to four equivalent Rb1+, one Na1+, and one Sm3+ atom.
DOI: 10.17188/1692493
title: Materials Data on ErO2 by Materials Project

description: ErO2 is Baddeleyite-like structured and crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Er is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Er–O bond distances ranging from 2.22–2.42 Å. There are two inequivalent O sites. In the first O site, O is bonded in a distorted trigonal planar geometry to three equivalent Er atoms. In the second O site, O is bonded to four equivalent Er atoms to form a mixture of edge and corner-sharing OEr4 tetrahedra.
DOI: 10.17188/1692494
title: Materials Data on FeHO2 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: 10.17188/1692495
title: Materials Data on Co3O4 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: 10.17188/1692496
title: Materials Data on Li3PS4 by Materials Project

description: Li3PS4 is Theoretical Carbon Structure-derived structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four S2- atoms to form LiS4 tetrahedra that share corners with four equivalent LiS4 tetrahedra, corners with four equivalent PS4 tetrahedra, corners with two equivalent LiS4 trigonal pyramids, and an edgeedge with one LiS4 trigonal pyramid. There are a spread of Li–S bond distances ranging from 2.38–2.50 Å. In the second Li1+ site, Li1+ is bonded to four S2- atoms to form LiS4 trigonal pyramids that share corners with four equivalent LiS4 tetrahedra, corners with four equivalent PS4 tetrahedra, and edges with two equivalent LiS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.41–2.60 Å. P5+ is bonded to four S2- atoms to form PS4 tetrahedra that share corners with eight equivalent LiS4 tetrahedra and corners with four equivalent LiS4 trigonal pyramids. There are a spread of P–S bond distances ranging from 2.05–2.07 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded to three Li1+ and one P5+ atom to form corner-sharing SLi3P tetrahedra. In the second S2- site, S2- is bonded to three Li1+ and one P5+ atom to form a mixture of edge and corner-sharing SLi3P tetrahedra. In the third S2- site, S2- is bonded to three Li1+ and one P5+ atom to form a mixture of edge and corner-sharing SLi3P trigonal pyramids.
DOI: 10.17188/1692497
title: Materials Data on Hf2(NiAs)3 by Materials Project

description: Hf2(NiAs)3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Hf sites. In the first Hf site, Hf is bonded in a 6-coordinate geometry to five Ni and six As atoms. There are a spread of Hf–Ni bond distances ranging from 2.85–3.11 Å. There are a spread of Hf–As bond distances ranging from 2.69–2.83 Å. In the second Hf site, Hf is bonded in a 6-coordinate geometry to nine Ni and six As atoms. There are a spread of Hf–Ni bond distances ranging from 3.02–3.36 Å. There are a spread of Hf–As bond distances ranging from 2.82–2.95 Å. There are three inequivalent Ni sites. In the first Ni site, Ni is bonded to five Hf and four As atoms to form distorted face-sharing NiHf5As4 tetrahedra. There are a spread of Ni–As bond distances ranging from 2.34–2.40 Å. In the second Ni site, Ni is bonded in a 4-coordinate geometry to four Hf and four As atoms. There are a spread of Ni–As bond distances ranging from 2.31–2.35 Å. In the third Ni site, Ni is bonded in a 4-coordinate geometry to five Hf and four As atoms. There are a spread of Ni–As bond distances ranging from 2.37–2.43 Å. There are three inequivalent As sites. In the first As site, As is bonded in a 9-coordinate geometry to three Hf and six Ni atoms. In the second As site, As is bonded in a 8-coordinate geometry to four Hf and four Ni atoms. In the third As site, As is bonded in a 7-coordinate geometry to five Hf and two Ni atoms.
DOI: 10.17188/1692498
title: Materials Data on KNiPO4 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: 10.17188/1692499
title: Materials Data on Rb2YTlBr6 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: 10.17188/1692500
title: Materials Data on Pm3Sc by Materials Project

description: Pm3Sc is beta Cu3Ti-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Pm sites. In the first Pm site, Pm is bonded to eight Pm and four equivalent Sc atoms to form PmPm8Sc4 cuboctahedra that share corners with twelve equivalent PmPm8Sc4 cuboctahedra, edges with eight equivalent ScPm12 cuboctahedra, edges with sixteen PmPm8Sc4 cuboctahedra, faces with four equivalent ScPm12 cuboctahedra, and faces with fourteen PmPm8Sc4 cuboctahedra. There are four shorter (3.56 Å) and four longer (3.57 Å) Pm–Pm bond lengths. All Pm–Sc bond lengths are 3.56 Å. In the second Pm site, Pm is bonded to eight equivalent Pm and four equivalent Sc atoms to form PmPm8Sc4 cuboctahedra that share corners with four equivalent PmPm8Sc4 cuboctahedra, corners with eight equivalent ScPm12 cuboctahedra, edges with twenty-four PmPm8Sc4 cuboctahedra, faces with six equivalent ScPm12 cuboctahedra, and faces with twelve PmPm8Sc4 cuboctahedra. All Pm–Sc bond lengths are 3.57 Å. Sc is bonded to twelve Pm atoms to form ScPm12 cuboctahedra that share corners with four equivalent ScPm12 cuboctahedra, corners with eight equivalent PmPm8Sc4 cuboctahedra, edges with eight equivalent ScPm12 cuboctahedra, edges with sixteen equivalent PmPm8Sc4 cuboctahedra, faces with four equivalent ScPm12 cuboctahedra, and faces with fourteen PmPm8Sc4 cuboctahedra.
DOI: 10.17188/1692501
title: Materials Data on CaYAg2 by Materials Project

description: CaYAg2 crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two CaYAg2 ribbons oriented in the (1, 0, 0) direction. Ca is bonded in a linear geometry to two equivalent Ag atoms. Both Ca–Ag bond lengths are 3.00 Å. Y is bonded in a linear geometry to two equivalent Ag atoms. Both Y–Ag bond lengths are 2.99 Å. Ag is bonded in a linear geometry to one Ca and one Y atom.
DOI: 10.6084/m9.figshare.13676632
title: Supplementary_Material.docx

description: <b>Supplementary material</b><br>
DOI: 10.6084/m9.figshare.13676632.v1
title: Supplementary_Material.docx

description: <b>Supplementary material</b><br>
DOI: 10.5283/epub.44676
title: Data archive of "Low-frequency Raman scattering in WSe2−MoSe2 heterobilayers: Evidence for atomic reconstruction"

description: This is an archive of the research data, corresponding to the publication Appl. Phys. Lett. 117, 013104 (2020); https://doi.org/10.1063/5.0012249
DOI: 10.5281/zenodo.4017165
title: Evidence for two main domestication trajectories in Saccharomyces cerevisiae linked to distinct bread-making processes

description: Data and code supporting the manuscript "Evidence for two main domestication trajectories in <em>Saccharomyces cerevisiae</em> linked to distinct bread-making processes" by Bigey et al. (2020)
DOI: 10.5281/zenodo.3759218
title: Evidence for two main domestication trajectories in Saccharomyces cerevisiae linked to distinct bread-making processes

description: Data and code supporting the manuscript "Evidence for two main domestication trajectories in <em>Saccharomyces cerevisiae</em> linked to distinct bread-making processes" by Bigey et al. (2020)
DOI: 10.5281/zenodo.4486436
title: A Case Study on the Communication of a Local Software Developer Team

description: Raw data and scripts for the analysis of the paper "A Case Study on the Communication of a Local Software Developer Team" The files with the extension "list" contain the communication of the according channel. For example, "talks.list" contains all the recorded talks. The first two columns of a file contains the communication patners, the third column the date, the fourth the time of day. The sixth column contains the duration of a talk, the seventh column the rough topic, followed by the id of the event in column eight. Since often, additional developers entered the conversation, which we recorded as extra event, we have summarized the events to one conversation, denoted by the last column. That is, the last column contains the id of the conversation. The file analysis.Rmd contains the script that we used to analyze the data and create the plots. We used the library coronet (available at GitHub:https://github.com/ecklbarb/coronet/tree/read-data-from-company). The input data must have the folder structure as discribed in the Readme of the coronet project. The file analysis.Rmd must be copied in the folder of the coronet library.