cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1744866
title: Materials Data on Rb2TiSi3O10 by Materials Project

description: Rb2TiSi3O10 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. there are two inequivalent Rb sites. In the first Rb site, Rb is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Rb–O bond distances ranging from 2.89–3.19 Å. In the second Rb site, Rb is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Rb–O bond distances ranging from 2.94–3.36 Å. Ti is bonded to six O atoms to form TiO6 octahedra that share corners with six SiO4 tetrahedra. There are a spread of Ti–O bond distances ranging from 1.93–2.04 Å. There are three inequivalent Si sites. In the first Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two equivalent TiO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 41–44°. There are a spread of Si–O bond distances ranging from 1.62–1.66 Å. In the second Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two equivalent TiO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 40–41°. There are a spread of Si–O bond distances ranging from 1.62–1.66 Å. In the third Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two equivalent TiO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 34–53°. There are a spread of Si–O bond distances ranging from 1.61–1.66 Å. There are ten inequivalent O sites. In the first O site, O is bonded in a distorted bent 120 degrees geometry to one Rb and two Si atoms. In the second O site, O is bonded in a distorted trigonal planar geometry to three Rb atoms. In the third O site, O is bonded in a 2-coordinate geometry to one Rb, one Ti, and one Si atom. In the fourth O site, O is bonded in a distorted bent 150 degrees geometry to two Rb, one Ti, and one Si atom. In the fifth O site, O is bonded in a bent 120 degrees geometry to one Ti and one Si atom. In the sixth O site, O is bonded in a distorted bent 150 degrees geometry to one Rb, one Ti, and one Si atom. In the seventh O site, O is bonded in a distorted bent 120 degrees geometry to two equivalent Rb and two Si atoms. In the eighth O site, O is bonded in a 2-coordinate geometry to two Rb, one Ti, and one Si atom. In the ninth O site, O is bonded in a distorted bent 120 degrees geometry to two Rb and two Si atoms. In the tenth O site, O is bonded in a distorted bent 150 degrees geometry to one Rb, one Ti, and one Si atom.
DOI: 10.17188/1744869
title: Materials Data on RhWN3 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: 10.17188/1744870
title: Materials Data on ZnInPd2 by Materials Project

description: Pd2ZnIn crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two Pd2ZnIn ribbons oriented in the (1, 0, 0) direction. Pd is bonded in a linear geometry to one Zn and one In atom. The Pd–Zn bond length is 2.46 Å. The Pd–In bond length is 2.54 Å. Zn is bonded in a linear geometry to two equivalent Pd atoms. In is bonded in a linear geometry to two equivalent Pd atoms.
DOI: 10.17188/1744872
title: Materials Data on Li7Mn4CoO12 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: 10.17188/1744873
title: Materials Data on Li2FeCuO4 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: 10.17188/1744874
title: Materials Data on VH12SO11 by Materials Project

description: VH10SO10H2O crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of two water molecules and one VH10SO10 sheet oriented in the (0, 0, 1) direction. In the VH10SO10 sheet, V4+ is bonded in a distorted octahedral geometry to six O2- atoms. There are a spread of V–O bond distances ranging from 1.64–2.18 Å. There are ten inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.67 Å) H–O bond length. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the third H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.66 Å) H–O bond length. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the fifth H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.68 Å) H–O bond length. In the sixth H1+ site, H1+ is bonded in a distorted single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.69 Å) H–O bond length. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the tenth H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.68 Å) H–O bond length. S6+ is bonded in a tetrahedral geometry to four O2- atoms. There is three shorter (1.49 Å) and one longer (1.51 Å) S–O bond length. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one V4+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one V4+ and two H1+ atoms. In the third O2- site, O2- is bonded in a distorted water-like geometry to one V4+ and two H1+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one V4+ and two H1+ atoms. In the fifth O2- site, O2- is bonded in a distorted water-like geometry to one V4+ and two H1+ atoms. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one V4+ and two H1+ atoms. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to two H1+ and one S6+ atom. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to two H1+ and one S6+ atom. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to one H1+ and one S6+ atom. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to one S6+ atom.
DOI: 10.17188/1744875
title: Materials Data on Ni9(SnS)2 by Materials Project

description: Ni9(SnS)2 crystallizes in the tetragonal I-4m2 space group. The structure is three-dimensional. there are five inequivalent Ni sites. In the first Ni site, Ni is bonded to eight Ni and four equivalent Sn atoms to form NiNi8Sn4 cuboctahedra that share corners with four equivalent NiNi8Sn4 cuboctahedra, edges with eight equivalent NiNi8Sn4 cuboctahedra, edges with eight equivalent SnNi12 cuboctahedra, faces with four equivalent SnNi12 cuboctahedra, and faces with twelve NiNi8Sn4 cuboctahedra. There are four shorter (2.60 Å) and four longer (2.62 Å) Ni–Ni bond lengths. All Ni–Sn bond lengths are 2.64 Å. In the second Ni site, Ni is bonded to eight Ni and four equivalent Sn atoms to form NiNi8Sn4 cuboctahedra that share corners with eight equivalent NiNi8Sn4 cuboctahedra, edges with four equivalent SnNi12 cuboctahedra, edges with eight equivalent NiNi8Sn4 cuboctahedra, faces with four equivalent SnNi12 cuboctahedra, and faces with nine NiNi8Sn4 cuboctahedra. There are two shorter (2.68 Å) and two longer (2.70 Å) Ni–Ni bond lengths. All Ni–Sn bond lengths are 2.63 Å. In the third Ni site, Ni is bonded in a distorted water-like geometry to two equivalent Ni, two equivalent Sn, and two equivalent S atoms. Both Ni–Sn bond lengths are 2.63 Å. Both Ni–S bond lengths are 2.25 Å. In the fourth Ni site, Ni is bonded in a distorted bent 120 degrees geometry to two equivalent Ni, two equivalent Sn, and two equivalent S atoms. Both Ni–Sn bond lengths are 2.66 Å. Both Ni–S bond lengths are 2.23 Å. In the fifth Ni site, Ni is bonded to four equivalent S atoms to form corner-sharing NiS4 tetrahedra. All Ni–S bond lengths are 2.25 Å. Sn is bonded to twelve Ni atoms to form SnNi12 cuboctahedra that share corners with eight equivalent SnNi12 cuboctahedra, edges with twelve NiNi8Sn4 cuboctahedra, faces with five equivalent SnNi12 cuboctahedra, and faces with eight NiNi8Sn4 cuboctahedra. S is bonded in a distorted hexagonal planar geometry to six Ni atoms.
DOI: 10.17188/1744876
title: Materials Data on Er2Si3Pd by Materials Project

description: Er2PdSi3 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Er sites. In the first Er site, Er is bonded to four equivalent Pd and eight equivalent Si atoms to form a mixture of distorted face and edge-sharing ErSi8Pd4 cuboctahedra. There are two shorter (3.00 Å) and two longer (3.17 Å) Er–Pd bond lengths. There are four shorter (3.02 Å) and four longer (3.13 Å) Er–Si bond lengths. In the second Er site, Er is bonded to twelve equivalent Si atoms to form a mixture of face and edge-sharing ErSi12 cuboctahedra. There are six shorter (3.04 Å) and six longer (3.06 Å) Er–Si bond lengths. Pd is bonded in a 3-coordinate geometry to six equivalent Er and three equivalent Si atoms. All Pd–Si bond lengths are 2.40 Å. Si is bonded in a 1-coordinate geometry to six Er, one Pd, and two equivalent Si atoms. Both Si–Si bond lengths are 2.35 Å.
DOI: 10.17188/1744877
title: Materials Data on CoSO4 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: 10.17188/1744878
title: Materials Data on GaAgTeSe by Materials Project

description: AgGaTeSe is Stannite-like structured and crystallizes in the orthorhombic I2_12_12_1 space group. The structure is three-dimensional. Ag1+ is bonded to two equivalent Te2- and two equivalent Se2- atoms to form AgTe2Se2 tetrahedra that share corners with four equivalent AgTe2Se2 tetrahedra and corners with eight equivalent GaTe2Se2 tetrahedra. Both Ag–Te bond lengths are 2.75 Å. Both Ag–Se bond lengths are 2.74 Å. Ga3+ is bonded to two equivalent Te2- and two equivalent Se2- atoms to form GaTe2Se2 tetrahedra that share corners with four equivalent GaTe2Se2 tetrahedra and corners with eight equivalent AgTe2Se2 tetrahedra. Both Ga–Te bond lengths are 2.65 Å. Both Ga–Se bond lengths are 2.48 Å. Te2- is bonded to two equivalent Ag1+ and two equivalent Ga3+ atoms to form TeGa2Ag2 tetrahedra that share corners with four equivalent TeGa2Ag2 tetrahedra and corners with eight equivalent SeGa2Ag2 tetrahedra. Se2- is bonded to two equivalent Ag1+ and two equivalent Ga3+ atoms to form SeGa2Ag2 tetrahedra that share corners with four equivalent SeGa2Ag2 tetrahedra and corners with eight equivalent TeGa2Ag2 tetrahedra.
DOI: 10.17188/1744879
title: Materials Data on La4Mn3NiO12 by Materials Project

description: La4Mn3NiO12 is Orthorhombic Perovskite-derived structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.39–2.85 Å. In the second La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.42–2.91 Å. There are three inequivalent Mn+2.67+ sites. In the first Mn+2.67+ site, Mn+2.67+ is bonded to six O2- atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 24–27°. There are a spread of Mn–O bond distances ranging from 1.94–2.09 Å. In the second Mn+2.67+ site, Mn+2.67+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent NiO6 octahedra and corners with four equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 24–25°. There are a spread of Mn–O bond distances ranging from 1.96–2.13 Å. In the third Mn+2.67+ site, Mn+2.67+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent MnO6 octahedra and corners with four equivalent NiO6 octahedra. The corner-sharing octahedra tilt angles range from 23–27°. All Mn–O bond lengths are 1.96 Å. Ni4+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six MnO6 octahedra. The corner-sharing octahedra tilt angles range from 23–25°. There are four shorter (2.07 Å) and two longer (2.09 Å) Ni–O bond lengths. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two La3+ and two Mn+2.67+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two La3+, one Mn+2.67+, and one Ni4+ atom. In the third O2- site, O2- is bonded in a 5-coordinate geometry to three La3+, one Mn+2.67+, and one Ni4+ atom. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to three La3+ and two Mn+2.67+ atoms. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to three La3+ and two Mn+2.67+ atoms. In the sixth O2- site, O2- is bonded in a 5-coordinate geometry to three La3+, one Mn+2.67+, and one Ni4+ atom.
DOI: 10.17188/1744880
title: Materials Data on Ta3Mn8Si by Materials Project

description: Ta3Mn8Si crystallizes in the trigonal P3m1 space group. The structure is three-dimensional. there are three inequivalent Ta sites. In the first Ta site, Ta is bonded in a 3-coordinate geometry to one Ta, twelve Mn, and three equivalent Si atoms. The Ta–Ta bond length is 2.94 Å. There are a spread of Ta–Mn bond distances ranging from 2.73–2.80 Å. All Ta–Si bond lengths are 2.90 Å. In the second Ta site, Ta is bonded in a 12-coordinate geometry to four Ta and twelve Mn atoms. All Ta–Ta bond lengths are 2.97 Å. There are a spread of Ta–Mn bond distances ranging from 2.78–2.82 Å. In the third Ta site, Ta is bonded in a 1-coordinate geometry to three equivalent Ta, twelve Mn, and one Si atom. There are a spread of Ta–Mn bond distances ranging from 2.74–2.90 Å. The Ta–Si bond length is 2.79 Å. There are four inequivalent Mn sites. In the first Mn site, Mn is bonded to three equivalent Ta, six Mn, and three equivalent Si atoms to form MnTa3Mn6Si3 cuboctahedra that share corners with twelve MnTa4Mn6Si2 cuboctahedra, edges with six equivalent MnTa3Mn6Si3 cuboctahedra, and faces with twenty MnTa6Mn6 cuboctahedra. There are three shorter (2.37 Å) and three longer (2.43 Å) Mn–Mn bond lengths. All Mn–Si bond lengths are 2.78 Å. In the second Mn site, Mn is bonded to six Ta and six Mn atoms to form MnTa6Mn6 cuboctahedra that share corners with twelve MnTa4Mn6Si2 cuboctahedra, edges with six equivalent MnTa6Mn6 cuboctahedra, and faces with twenty MnTa3Mn6Si3 cuboctahedra. There are three shorter (2.38 Å) and three longer (2.48 Å) Mn–Mn bond lengths. In the third Mn site, Mn is bonded to four Ta, six Mn, and two equivalent Si atoms to form MnTa4Mn6Si2 cuboctahedra that share corners with eighteen MnTa3Mn6Si3 cuboctahedra, edges with six MnTa5Mn6Si cuboctahedra, and faces with eighteen MnTa3Mn6Si3 cuboctahedra. There are two shorter (2.31 Å) and two longer (2.45 Å) Mn–Mn bond lengths. Both Mn–Si bond lengths are 2.78 Å. In the fourth Mn site, Mn is bonded to five Ta, six Mn, and one Si atom to form distorted MnTa5Mn6Si cuboctahedra that share corners with eighteen MnTa3Mn6Si3 cuboctahedra, edges with six MnTa5Mn6Si cuboctahedra, and faces with eighteen MnTa3Mn6Si3 cuboctahedra. There are two shorter (2.27 Å) and two longer (2.48 Å) Mn–Mn bond lengths. The Mn–Si bond length is 2.76 Å. Si is bonded in a 1-coordinate geometry to four Ta and twelve Mn atoms.
DOI: 10.5281/zenodo.3732896
title: Desulfated iso-Glucomoringin and Glucolepigramin. NMR Data.

description: NMR data file for compounds "Desulfated iso-Glucomoringin" and" Desulfated glucolepigramine", Bruker format. The Compound-d2_DS-isoGMG folder in the Compound-d2_DS-isoGMG.zip file contains 8 folders: 2: <sup>1</sup>H (NS=8)<br> 3: COSY (<sup>1</sup>H-<sup>1</sup>H)<br> 4: TOCSY (<sup>1</sup>H-<sup>1</sup>H)<br> 5: ROESY (<sup>1</sup>H-<sup>1</sup>H)<br> 6: <sup>13</sup>C<br> 7: HSQC (<sup>13</sup>C-<sup>1</sup>H)<br> 8: HMBC (<sup>13</sup>C-<sup>1</sup>H)<br> 103: <sup>1</sup>H (NS=128) The Compound-d4_DS-3-OH-Bz-GL folder in the Compound-d4_DS-3-OH-Bz-GL.zip file contains 6 folders: 1: <sup>1</sup>H<br> 2: <sup>13</sup>C<br> 3: COSY (<sup>1</sup>H-<sup>1</sup>H)<br> 4: HSQC (<sup>13</sup>C-<sup>1</sup>H)<br> 5: HMBC (<sup>13</sup>C-<sup>1</sup>H)<br> 6: ROESY (<sup>1</sup>H-<sup>1</sup>H) The Supplementary Information file is also included, as well as the .mol files of Compound-d2_DS-isoGMG and Compound-d4_DS-3-OH-Bz-GL
description: {"references": ["A. Pagnotta et al. Glucosinolates in Reseda lutea L.: Distribution in plant tissues during flowering time."]}
DOI: 10.17188/1744881
title: Materials Data on Li2MnO2F 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: 10.5281/zenodo.3262192
title: Desulfated iso-Glucomoringin and Glucolepigramin. NMR Data.

description: NMR data file for compounds "Desulfated iso-Glucomoringin" and" Desulfated glucolepigramine", Bruker format. The Compound-d2_DS-isoGMG folder in the Compound-d2_DS-isoGMG.zip file contains 8 folders: 2: <sup>1</sup>H (NS=8)<br> 3: COSY (<sup>1</sup>H-<sup>1</sup>H)<br> 4: TOCSY (<sup>1</sup>H-<sup>1</sup>H)<br> 5: ROESY (<sup>1</sup>H-<sup>1</sup>H)<br> 6: <sup>13</sup>C<br> 7: HSQC (<sup>13</sup>C-<sup>1</sup>H)<br> 8: HMBC (<sup>13</sup>C-<sup>1</sup>H)<br> 103: <sup>1</sup>H (NS=128) The Compound-d4_DS-3-OH-Bz-GL folder in the Compound-d4_DS-3-OH-Bz-GL.zip file contains 6 folders: 1: <sup>1</sup>H<br> 2: <sup>13</sup>C<br> 3: COSY (<sup>1</sup>H-<sup>1</sup>H)<br> 4: HSQC (<sup>13</sup>C-<sup>1</sup>H)<br> 5: HMBC (<sup>13</sup>C-<sup>1</sup>H)<br> 6: ROESY (<sup>1</sup>H-<sup>1</sup>H) The Supplementary Information file is also included, as well as the .mol files of Compound-d2_DS-isoGMG and Compound-d4_DS-3-OH-Bz-GL
description: {"references": ["A. Pagnotta et al. Glucosinolates in Reseda lutea L.: Distribution in plant tissues during flowering time."]}
DOI: 10.17188/1744883
title: Materials Data on Mn3HgN by Materials Project

description: Mn3HgN is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Mn is bonded in a linear geometry to four equivalent Hg and two equivalent N atoms. All Mn–Hg bond lengths are 2.86 Å. Both Mn–N bond lengths are 2.02 Å. Hg is bonded to twelve equivalent Mn atoms to form HgMn12 cuboctahedra that share corners with twelve equivalent HgMn12 cuboctahedra, faces with six equivalent HgMn12 cuboctahedra, and faces with eight equivalent NMn6 octahedra. N is bonded to six equivalent Mn atoms to form NMn6 octahedra that share corners with six equivalent NMn6 octahedra and faces with eight equivalent HgMn12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.25390/caryinstitute.11771583.v1
title: Cary Environmental Monitoring Program Air Chemistry Data: 1988-2018

description: he Cary Institute of Ecosystem Studies Environmental Monitoring Program is a long-term data collection program designed to understand how the environment changes over time. The program includes monitoring of climate including temperature and precipitation, as well as variables related to air pollution, such as acid deposition and ozone, water pollution and streamwater hydrology. The Cary Institute of Ecosystem Studies, Environmental Monitoring Program furnishes data under the following conditions: The data have received quality assurance scrutiny by our program, and, although we are confident of the accuracy of these data, the Cary Institute will not be held liable for errors in these data. Data are subject to change resulting from updates in data screening or models used. Data citation: The following is a standard citation for referencing data from the Cary Institute of Ecosystem Studies, Environmental Monitoring Program:<br>Cary Institute of Ecosystem Studies, Environmental Monitoring Program. 2019 (or current year). Cary Institute of Ecosystem Studies, Box AB, Millbrook, NY 12545, www.caryinstitute.org.<br>Those wishing to publish data from the Cary Institute of Ecosystem Studies, Environmental Monitoring Program are encouraged to contact Data Manager Vicky Kelly, kellyv@caryinstitute.org.
DOI: 10.17188/1744884
title: Materials Data on K2Ni(MoO4)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: 10.17188/1744885
title: Materials Data on Li3CoPCO7 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