cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1300254
title: Materials Data on FeCo9O20 by Materials Project

description: Fe(Co2O5)2(Lix0CoO2)5 is trigonal omega-derived structured and crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one Fe(Co2O5)2 sheet oriented in the (0, 0, 1) direction and one Lix0CoO2 sheet oriented in the (0, 0, 1) direction. In the Fe(Co2O5)2 sheet, Fe is bonded to six O atoms to form FeO6 octahedra that share edges with six CoO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.90–2.03 Å. There are two inequivalent Co sites. In the first Co site, Co is bonded to six O atoms to form CoO6 octahedra that share edges with two equivalent FeO6 octahedra and edges with four CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.86–1.92 Å. In the second Co site, Co is bonded to six O atoms to form CoO6 octahedra that share an edgeedge with one FeO6 octahedra and edges with five CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.86–1.89 Å. There are five inequivalent O sites. In the first O site, O is bonded in a distorted T-shaped geometry to one Fe and two Co atoms. In the second O site, O is bonded in a distorted T-shaped geometry to one Fe and two Co atoms. In the third O site, O is bonded in a distorted T-shaped geometry to three Co atoms. In the fourth O site, O is bonded in a distorted T-shaped geometry to three Co atoms. In the fifth O site, O is bonded in a distorted trigonal non-coplanar geometry to one Fe and two equivalent Co atoms. In the Lix0CoO2 sheet, there are three inequivalent Co sites. In the first Co site, Co is bonded to six O atoms to form edge-sharing CoO6 octahedra. All Co–O bond lengths are 1.89 Å. In the second Co site, Co is bonded to six O atoms to form edge-sharing CoO6 octahedra. All Co–O bond lengths are 1.89 Å. In the third Co site, Co is bonded to six O atoms to form edge-sharing CoO6 octahedra. All Co–O bond lengths are 1.89 Å. There are five inequivalent O sites. In the first O site, O is bonded in a distorted trigonal non-coplanar geometry to three Co atoms. In the second O site, O is bonded in a distorted trigonal non-coplanar geometry to three Co atoms. In the third O site, O is bonded in a distorted trigonal non-coplanar geometry to three Co atoms. In the fourth O site, O is bonded in a distorted trigonal non-coplanar geometry to three Co atoms. In the fifth O site, O is bonded in a distorted trigonal non-coplanar geometry to three Co atoms.
DOI: 10.17188/1300255
title: Materials Data on Li2CoBO4 by Materials Project

description: Li2CoBO4 is beta beryllia-derived structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four equivalent LiO4 tetrahedra, corners with four equivalent CoO4 tetrahedra, and corners with four equivalent BO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.89–2.02 Å. Co3+ is bonded to four O2- atoms to form distorted CoO4 tetrahedra that share corners with two equivalent BO4 tetrahedra, corners with eight equivalent LiO4 tetrahedra, and an edgeedge with one BO4 tetrahedra. There are a spread of Co–O bond distances ranging from 1.86–1.93 Å. B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share corners with two equivalent CoO4 tetrahedra, corners with eight equivalent LiO4 tetrahedra, and an edgeedge with one CoO4 tetrahedra. There is two shorter (1.49 Å) and two longer (1.50 Å) B–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Li1+, one Co3+, and one B3+ atom to form distorted corner-sharing OLi2CoB tetrahedra. In the second O2- site, O2- is bonded to two equivalent Li1+, one Co3+, and one B3+ atom to form a mixture of distorted edge and corner-sharing OLi2CoB tetrahedra. In the third O2- site, O2- is bonded to two equivalent Li1+, one Co3+, and one B3+ atom to form a mixture of distorted edge and corner-sharing OLi2CoB trigonal pyramids.
DOI: 10.17188/1300261
title: Materials Data on EuZrO3 by Materials Project

description: EuZrO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Eu2+ is bonded to twelve equivalent O2- atoms to form EuO12 cuboctahedra that share corners with twelve equivalent EuO12 cuboctahedra, faces with six equivalent EuO12 cuboctahedra, and faces with eight equivalent ZrO6 octahedra. All Eu–O bond lengths are 2.97 Å. Zr4+ is bonded to six equivalent O2- atoms to form ZrO6 octahedra that share corners with six equivalent ZrO6 octahedra and faces with eight equivalent EuO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Zr–O bond lengths are 2.10 Å. O2- is bonded in a distorted linear geometry to four equivalent Eu2+ and two equivalent Zr4+ atoms.
DOI: 10.5281/zenodo.4481636
title: Supplementary Material: Exposing Previously Undetectable Faults in Deep Neural Networks

description: Supplementary material for ISSTA 2021 submission #58. The supplementary material is under 600MB and uploaded before the submission deadline, but uploading to the submission website did not work. Editing this supplementary material is not possible after upload.
DOI: 10.5281/zenodo.4481635
title: Supplementary Material: Exposing Previously Undetectable Faults in Deep Neural Networks

description: Supplementary material for ISSTA 2021 submission #58. The supplementary material is under 600MB and uploaded before the submission deadline, but uploading to the submission website did not work. Editing this supplementary material is not possible after upload.
DOI: 10.17188/1300269
title: Materials Data on Li4Ti2V3(Fe2O9)2 (SG:55) 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: 10.17188/1300270
title: Materials Data on Li4CrFe3O8 by Materials Project

description: Li4CrFe3O8 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are four inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 2-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 1.93–2.45 Å. In the second Li1+ site, Li1+ is bonded in a 2-coordinate geometry to two O2- atoms. Both Li–O bond lengths are 1.94 Å. In the third Li1+ site, Li1+ is bonded in a 2-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.94–2.45 Å. In the fourth Li1+ site, Li1+ is bonded in a 2-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 1.94–2.46 Å. Cr3+ is bonded in a distorted linear geometry to four O2- atoms. There are a spread of Cr–O bond distances ranging from 1.78–2.33 Å. There are four inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded in a distorted linear geometry to six O2- atoms. There are a spread of Fe–O bond distances ranging from 1.79–2.36 Å. In the second Fe3+ site, Fe3+ is bonded in a distorted linear geometry to six O2- atoms. There are a spread of Fe–O bond distances ranging from 1.80–2.35 Å. In the third Fe3+ site, Fe3+ is bonded in a distorted linear geometry to six O2- atoms. There are a spread of Fe–O bond distances ranging from 1.79–2.35 Å. In the fourth Fe3+ site, Fe3+ is bonded in a distorted linear geometry to six O2- atoms. There are a spread of Fe–O bond distances ranging from 1.80–2.35 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+ and two Fe3+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to three Li1+ and three Fe3+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Li1+ and three Fe3+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two Li1+, one Cr3+, and two Fe3+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to three Li1+, one Cr3+, and two Fe3+ atoms. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to two Li1+ and two equivalent Fe3+ atoms. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to two Li1+, one Cr3+, and two Fe3+ atoms. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to three Li1+, one Cr3+, and two Fe3+ atoms.
DOI: 10.17188/1300271
title: Materials Data on CrSO4 (SG:63) 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: 10.17188/1300272
title: Materials Data on Li2FeBO4 (SG:7) 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: 10.17188/1300273
title: Materials Data on Li2FeBO4 (SG:62) 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: 10.17188/1300274
title: Materials Data on Li2FeBO4 (SG:33) 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: 10.17188/1300278
title: Materials Data on Li8MnO6 by Materials Project

description: Li8MnO6 crystallizes in the hexagonal P6_3cm space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two equivalent MnO4 tetrahedra, corners with six equivalent LiO4 tetrahedra, corners with four equivalent LiO4 trigonal pyramids, edges with two equivalent LiO4 tetrahedra, and edges with three equivalent LiO4 trigonal pyramids. There are two shorter (1.99 Å) and two longer (2.01 Å) Li–O bond lengths. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 trigonal pyramids that share corners with eight LiO4 tetrahedra, corners with six equivalent LiO4 trigonal pyramids, an edgeedge with one MnO4 tetrahedra, and edges with three equivalent LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.98–2.17 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three equivalent LiO4 tetrahedra, corners with three equivalent MnO4 tetrahedra, corners with six equivalent LiO4 trigonal pyramids, and edges with three equivalent LiO4 tetrahedra. There are three shorter (1.98 Å) and one longer (2.04 Å) Li–O bond lengths. Mn4+ is bonded to four O2- atoms to form MnO4 tetrahedra that share corners with twelve LiO4 tetrahedra and edges with three equivalent LiO4 trigonal pyramids. There is three shorter (1.77 Å) and one longer (1.96 Å) Mn–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to four Li1+ and one Mn4+ atom to form corner-sharing OLi4Mn trigonal bipyramids. In the second O2- site, O2- is bonded in a 7-coordinate geometry to seven Li1+ atoms. In the third O2- site, O2- is bonded in a 7-coordinate geometry to six Li1+ and one Mn4+ atom.
DOI: 10.17188/1300279
title: Materials Data on LiFeB2O5 (SG:14) 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: 10.6084/m9.figshare.13668779
title: data_2021-01-30.xlsx

description: Data concerning nanobubble generation by electrolysis. Experiments carried out according to Box-Benkhen design.
DOI: 10.17188/1300280
title: Materials Data on Li3FeBO5 by Materials Project

description: Li3FeBO5 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. there are three inequivalent Li sites. In the first Li site, Li is bonded to four O atoms to form LiO4 tetrahedra that share corners with three equivalent FeO4 tetrahedra, corners with three equivalent BO4 tetrahedra, and corners with six LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.97–2.12 Å. In the second Li site, Li is bonded to four O atoms to form LiO4 tetrahedra that share a cornercorner with one BO4 tetrahedra, corners with four equivalent FeO4 tetrahedra, and corners with seven LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.97–2.07 Å. In the third Li site, Li is bonded to four O atoms to form LiO4 tetrahedra that share corners with three equivalent FeO4 tetrahedra, corners with four equivalent BO4 tetrahedra, and corners with five LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.92–1.99 Å. Fe is bonded to four O atoms to form FeO4 tetrahedra that share corners with two equivalent BO4 tetrahedra and corners with ten LiO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 1.76–1.93 Å. B is bonded to four O atoms to form BO4 tetrahedra that share corners with two equivalent FeO4 tetrahedra, corners with two equivalent BO4 tetrahedra, and corners with eight LiO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.48–1.53 Å. There are five inequivalent O sites. In the first O site, O is bonded to two Li and two equivalent B atoms to form distorted OLi2B2 trigonal pyramids that share corners with six OLi3Fe tetrahedra and corners with three OLi2B2 trigonal pyramids. In the second O site, O is bonded to three Li and one Fe atom to form OLi3Fe tetrahedra that share corners with three equivalent OLi2FeB tetrahedra and corners with six OLi3Fe trigonal pyramids. In the third O site, O is bonded to three Li and one Fe atom to form distorted OLi3Fe trigonal pyramids that share corners with five OLi3Fe tetrahedra and corners with three OLi2B2 trigonal pyramids. In the fourth O site, O is bonded to two equivalent Li, one Fe, and one B atom to form distorted OLi2FeB tetrahedra that share corners with five OLi3Fe tetrahedra and corners with five OLi2B2 trigonal pyramids. In the fifth O site, O is bonded in a distorted rectangular see-saw-like geometry to two Li, one Fe, and one B atom.
DOI: 10.17188/1300281
title: Materials Data on Li2NiBO4 by Materials Project

description: Li2NiBO4 is beta beryllia-derived structured and crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four equivalent LiO4 tetrahedra, corners with four equivalent NiO4 tetrahedra, and corners with four equivalent BO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.91–1.96 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four equivalent LiO4 tetrahedra, corners with four equivalent NiO4 tetrahedra, and corners with four equivalent BO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.97–2.06 Å. Ni3+ is bonded to four O2- atoms to form NiO4 tetrahedra that share corners with four equivalent BO4 tetrahedra and corners with eight LiO4 tetrahedra. There are a spread of Ni–O bond distances ranging from 1.85–1.89 Å. B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share corners with four equivalent NiO4 tetrahedra and corners with eight LiO4 tetrahedra. There is two shorter (1.49 Å) and two longer (1.50 Å) B–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to two Li1+, one Ni3+, and one B3+ atom to form distorted corner-sharing OLi2NiB tetrahedra. In the second O2- site, O2- is bonded to two Li1+, one Ni3+, and one B3+ atom to form distorted corner-sharing OLi2NiB tetrahedra. In the third O2- site, O2- is bonded to two Li1+, one Ni3+, and one B3+ atom to form distorted corner-sharing OLi2NiB tetrahedra. In the fourth O2- site, O2- is bonded to two Li1+, one Ni3+, and one B3+ atom to form distorted corner-sharing OLi2NiB tetrahedra.
DOI: 10.17188/1300282
title: Materials Data on Li3Ni(BO2)5 by Materials Project

description: Li3Ni(BO2)5 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 1.90–2.68 Å. In the second Li1+ site, Li1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Li–O bond distances ranging from 2.00–2.80 Å. In the third Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.88–2.49 Å. Ni2+ is bonded to six O2- atoms to form distorted NiO6 octahedra that share an edgeedge with one NiO6 octahedra and an edgeedge with one BO4 tetrahedra. There are a spread of Ni–O bond distances ranging from 1.97–2.35 Å. There are five inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.31–1.41 Å. In the second B3+ site, B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share an edgeedge with one NiO6 octahedra. There are a spread of B–O bond distances ranging from 1.46–1.50 Å. In the third B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.33 Å) and two longer (1.40 Å) B–O bond length. In the fourth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.34–1.40 Å. In the fifth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.32–1.42 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to three Li1+, one Ni2+, and one B3+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Li1+ and two B3+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Ni2+, and two B3+ atoms. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two Li1+, one Ni2+, and one B3+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+, two equivalent Ni2+, and one B3+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, one Ni2+, and two B3+ atoms. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to three Li1+ and one B3+ atom. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to two Li1+ and two B3+ atoms. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+ and two B3+ atoms. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Li1+ and two B3+ atoms.
DOI: 10.17188/1300285
title: Materials Data on Te(WO4)3 (SG:1) 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: 10.17188/1300286
title: Materials Data on Li3Co4NiO8 (SG: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: 10.17188/1300287
title: Materials Data on Li4VCr(TeO6)2 (SG:1) 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: 10.17188/1300289
title: Materials Data on Li2Cr2O7 by Materials Project

description: Li2Cr2O7 crystallizes in the tetragonal P4_12_12 space group. The structure is three-dimensional. Li1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Li–O bond distances ranging from 2.11–2.66 Å. Cr6+ is bonded to four O2- atoms to form corner-sharing CrO4 tetrahedra. There are a spread of Cr–O bond distances ranging from 1.63–1.77 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Li1+ and one Cr6+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three equivalent Li1+ and one Cr6+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Li1+ and one Cr6+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Cr6+ atoms.
DOI: 10.5281/zenodo.4481680
title: Aviation contrail cirrus and radiative forcing over Europe for six months in 2020 during COVID-19 compared with 2019: Observations and model results

description: This file contains supporting information for a manuscript submitted for publication. Aviation contrail cirrus and radiative forcing over Europe for six months in 2020 during COVID-19 compared with 2019: Observations and model results U. Schumann, L. Bugliaro, and C. Voigt Corresponding author: Ulrich Schumann (Ulrich.schumann@dlr.de) For details see the README.txt
DOI: 10.5281/zenodo.4481679
title: Aviation contrail cirrus and radiative forcing over Europe for six months in 2020 during COVID-19 compared with 2019: Observations and model results

description: This file contains supporting information for a manuscript submitted for publication. Aviation contrail cirrus and radiative forcing over Europe for six months in 2020 during COVID-19 compared with 2019: Observations and model results U. Schumann, L. Bugliaro, and C. Voigt Corresponding author: Ulrich Schumann (Ulrich.schumann@dlr.de) For details see the README.txt
DOI: 10.17188/1300293
title: Materials Data on LiFeSnO4 (SG:74) 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: 10.17188/1300294
title: Materials Data on Li3Mn(FeO2)4 (SG: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: 10.17188/1300295
title: Materials Data on Li2Fe3CoO8 (SG:160) 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: 10.17188/1300296
title: Materials Data on Li3Mn4SnO8 (SG: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