cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1745997
title: Materials Data on Lu2Si2O7 by Materials Project

description: Lu2Si2O7 crystallizes in the tetragonal P4_32_12 space group. The structure is three-dimensional. Lu3+ is bonded to seven O2- atoms to form distorted LuO7 pentagonal bipyramids that share corners with five equivalent SiO4 tetrahedra, edges with five equivalent LuO7 pentagonal bipyramids, and an edgeedge with one SiO4 tetrahedra. There are a spread of Lu–O bond distances ranging from 2.16–2.52 Å. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with five equivalent LuO7 pentagonal bipyramids, a cornercorner with one SiO4 tetrahedra, and an edgeedge with one LuO7 pentagonal bipyramid. There are a spread of Si–O bond distances ranging from 1.64–1.68 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Lu3+ and one Si4+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Si4+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to three equivalent Lu3+ and one Si4+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Lu3+ and one Si4+ atom.
DOI: 10.6084/m9.figshare.13568549.v1
title: North Pond Population Dynamics - Preprint

description: Datasets used in analysis presented in the pre-print: " "<br>Includes the contigs, anvi’o protein calls, and anvi’o database profiles for the MAGs used in this analysis<br>
DOI: 10.6073/pasta/9acd17a607388ced4e2e9381c79cf0c1
title: Lake Wingra: Fish Lengths and Weights

description: Data are collected annually to enable us to track the fish assemblages of Lake Wingra. Sampling is done at six littoral zone sites per lake with a beach seine, minnow or crayfish traps, and fyke nets, while a boat-mounted electrofishing system samples four littoral transects. Vertically hung gill nets are used to obtain two pelagic samples per lake from the deepest point. A trammel net samples across the thermocline at two nearshore sites per lake. Fish are identified to species. Lengths are measured for all fish caught, while weight and scale are collected from a subset. Derived data include catch per unit effort and size distribution by species, lake, and year. Sampling Frequency: annually Number of sites: 1. Note that 2020 data does not exist due to insufficient sampling.
DOI: 10.17188/1745998
title: Materials Data on PuAl3 by Materials Project

description: PuAl3 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Pu is bonded to twelve equivalent Al atoms to form a mixture of face and corner-sharing PuAl12 cuboctahedra. There are six shorter (3.03 Å) and six longer (3.09 Å) Pu–Al bond lengths. Al is bonded in a 10-coordinate geometry to four equivalent Pu and six equivalent Al atoms. There are two shorter (2.89 Å) and four longer (2.90 Å) Al–Al bond lengths.
DOI: 10.17188/1745999
title: Materials Data on Tb3GaCoS7 by Materials Project

description: Tb3CoGaS7 crystallizes in the hexagonal P6_3 space group. The structure is three-dimensional. Tb3+ is bonded to seven S2- atoms to form distorted TbS7 pentagonal bipyramids that share a cornercorner with one CoS6 octahedra, corners with six equivalent TbS7 pentagonal bipyramids, corners with two equivalent GaS4 tetrahedra, an edgeedge with one CoS6 octahedra, edges with four equivalent TbS7 pentagonal bipyramids, an edgeedge with one GaS4 tetrahedra, and a faceface with one CoS6 octahedra. The corner-sharing octahedral tilt angles are 23°. There are a spread of Tb–S bond distances ranging from 2.74–2.98 Å. Co2+ is bonded to six equivalent S2- atoms to form CoS6 octahedra that share corners with three equivalent TbS7 pentagonal bipyramids, edges with three equivalent TbS7 pentagonal bipyramids, faces with two equivalent CoS6 octahedra, and faces with three equivalent TbS7 pentagonal bipyramids. There are three shorter (2.38 Å) and three longer (2.44 Å) Co–S bond lengths. Ga3+ is bonded to four S2- atoms to form GaS4 tetrahedra that share corners with six equivalent TbS7 pentagonal bipyramids and edges with three equivalent TbS7 pentagonal bipyramids. There are one shorter (2.25 Å) and three longer (2.28 Å) Ga–S bond lengths. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded to three equivalent Tb3+ and two equivalent Co2+ atoms to form distorted STb3Co2 square pyramids that share corners with two equivalent STb3Co2 square pyramids, corners with three equivalent STb3Ga tetrahedra, edges with four equivalent STb3Co2 square pyramids, and faces with two equivalent STb3Co2 square pyramids. In the second S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three equivalent Tb3+ and one Ga3+ atom. In the third S2- site, S2- is bonded to three equivalent Tb3+ and one Ga3+ atom to form distorted corner-sharing STb3Ga tetrahedra.
DOI: 10.17188/1746000
title: Materials Data on MgSi by Materials Project

description: MgSi is delta Molybdenum Boride-like structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are six inequivalent Mg sites. In the first Mg site, Mg is bonded in a 7-coordinate geometry to seven Si atoms. There are a spread of Mg–Si bond distances ranging from 2.71–2.97 Å. In the second Mg site, Mg is bonded in a 6-coordinate geometry to six Si atoms. There are a spread of Mg–Si bond distances ranging from 2.76–3.11 Å. In the third Mg site, Mg is bonded in a 6-coordinate geometry to six Si atoms. There are a spread of Mg–Si bond distances ranging from 2.74–3.11 Å. In the fourth Mg site, Mg is bonded in a 7-coordinate geometry to seven Si atoms. There are a spread of Mg–Si bond distances ranging from 2.79–3.06 Å. In the fifth Mg site, Mg is bonded in a 7-coordinate geometry to seven Si atoms. There are a spread of Mg–Si bond distances ranging from 2.76–3.02 Å. In the sixth Mg site, Mg is bonded in a 6-coordinate geometry to six Si atoms. There are a spread of Mg–Si bond distances ranging from 2.72–3.12 Å. There are six inequivalent Si sites. In the first Si site, Si is bonded in a 8-coordinate geometry to six Mg and two Si atoms. There are one shorter (2.46 Å) and one longer (2.59 Å) Si–Si bond lengths. In the second Si site, Si is bonded in a 8-coordinate geometry to six Mg and two Si atoms. There are one shorter (2.41 Å) and one longer (2.49 Å) Si–Si bond lengths. In the third Si site, Si is bonded in a 9-coordinate geometry to seven Mg and two Si atoms. The Si–Si bond length is 2.46 Å. In the fourth Si site, Si is bonded in a 8-coordinate geometry to six Mg and two Si atoms. The Si–Si bond length is 2.52 Å. In the fifth Si site, Si is bonded in a 9-coordinate geometry to seven Mg and two Si atoms. The Si–Si bond length is 2.52 Å. In the sixth Si site, Si is bonded in a 9-coordinate geometry to seven Mg and two Si atoms.
DOI: 10.17188/1746001
title: Materials Data on Li2MnF4 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: 10.17188/1746002
title: Materials Data on KAg3Te2 by Materials Project

description: KAg3Te2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. K1+ is bonded to seven Te2- atoms to form a mixture of distorted edge and face-sharing KTe7 pentagonal bipyramids. There are four shorter (3.65 Å) and three longer (3.85 Å) K–Te bond lengths. There are three inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded in a 3-coordinate geometry to one Ag1+ and three Te2- atoms. The Ag–Ag bond length is 2.87 Å. There are one shorter (2.77 Å) and two longer (2.98 Å) Ag–Te bond lengths. In the second Ag1+ site, Ag1+ is bonded in a 2-coordinate geometry to five Ag1+ and four Te2- atoms. There are two shorter (2.98 Å) and two longer (3.15 Å) Ag–Ag bond lengths. There are a spread of Ag–Te bond distances ranging from 2.81–3.23 Å. In the third Ag1+ site, Ag1+ is bonded in a 3-coordinate geometry to two equivalent Ag1+ and three Te2- atoms. There are two shorter (2.82 Å) and one longer (2.86 Å) Ag–Te bond lengths. There are two inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 9-coordinate geometry to three equivalent K1+ and six Ag1+ atoms. In the second Te2- site, Te2- is bonded in a 8-coordinate geometry to four equivalent K1+ and four Ag1+ atoms.
DOI: 10.17188/1746003
title: Materials Data on K2ThO3 by Materials Project

description: K2ThO3 is High Pressure (4-7GPa) Tellurium-derived structured and crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are three inequivalent K1+ sites. In the first K1+ site, K1+ is bonded to six O2- atoms to form distorted KO6 octahedra that share corners with two equivalent KO6 octahedra, corners with four ThO6 octahedra, edges with four ThO6 octahedra, and edges with eight KO6 octahedra. The corner-sharing octahedra tilt angles range from 16–19°. There are a spread of K–O bond distances ranging from 2.70–3.06 Å. In the second K1+ site, K1+ is bonded to six O2- atoms to form distorted KO6 octahedra that share corners with six KO6 octahedra, edges with six KO6 octahedra, and edges with six ThO6 octahedra. The corner-sharing octahedra tilt angles range from 19–20°. All K–O bond lengths are 2.77 Å. In the third K1+ site, K1+ is bonded to six O2- atoms to form distorted KO6 octahedra that share corners with two equivalent KO6 octahedra, corners with four ThO6 octahedra, edges with four ThO6 octahedra, and edges with eight KO6 octahedra. The corner-sharing octahedra tilt angles range from 15–20°. There are a spread of K–O bond distances ranging from 2.66–3.03 Å. There are two inequivalent Th4+ sites. In the first Th4+ site, Th4+ is bonded to six O2- atoms to form ThO6 octahedra that share corners with six KO6 octahedra, edges with three equivalent ThO6 octahedra, and edges with nine KO6 octahedra. The corner-sharing octahedra tilt angles range from 15–16°. There are four shorter (2.35 Å) and two longer (2.37 Å) Th–O bond lengths. In the second Th4+ site, Th4+ is bonded to six O2- atoms to form ThO6 octahedra that share corners with six KO6 octahedra, edges with three equivalent ThO6 octahedra, and edges with nine KO6 octahedra. The corner-sharing octahedra tilt angles range from 15–16°. There are two shorter (2.35 Å) and four longer (2.36 Å) Th–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to four K1+ and two Th4+ atoms. In the second O2- site, O2- is bonded in a 6-coordinate geometry to four K1+ and two Th4+ atoms. In the third O2- site, O2- is bonded to four K1+ and two Th4+ atoms to form a mixture of distorted corner and edge-sharing OK4Th2 octahedra. The corner-sharing octahedra tilt angles range from 0–14°.
DOI: 10.17188/1746004
title: Materials Data on Ti2CrN3 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: 10.17188/1746006
title: Materials Data on Ti(FeO2)2 by Materials Project

description: Fe2TiO4 crystallizes in the orthorhombic Pmma space group. The structure is three-dimensional. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with three equivalent TiO6 octahedra, edges with two equivalent FeO6 octahedra, and edges with three equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 0–51°. There are a spread of Ti–O bond distances ranging from 1.96–2.08 Å. There are three inequivalent Fe2+ sites. In the first Fe2+ site, Fe2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are four shorter (2.20 Å) and two longer (2.23 Å) Fe–O bond lengths. In the second Fe2+ site, Fe2+ is bonded in a 2-coordinate geometry to eight O2- atoms. There are a spread of Fe–O bond distances ranging from 2.06–2.72 Å. In the third Fe2+ site, Fe2+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with three equivalent FeO6 octahedra, edges with two equivalent TiO6 octahedra, and edges with three equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 0–55°. There are a spread of Fe–O bond distances ranging from 1.97–2.22 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a square co-planar geometry to four equivalent Ti4+ atoms. In the second O2- site, O2- is bonded in a distorted square co-planar geometry to six Fe2+ atoms. In the third O2- site, O2- is bonded to two equivalent Ti4+ and two equivalent Fe2+ atoms to form distorted OTi2Fe2 tetrahedra that share corners with four equivalent OTi2Fe3 square pyramids, corners with two equivalent OTi2Fe2 tetrahedra, corners with six equivalent OTiFe4 trigonal bipyramids, and edges with two equivalent OTiFe4 trigonal bipyramids. In the fourth O2- site, O2- is bonded to four Fe2+ atoms to form OFe4 tetrahedra that share corners with six equivalent OTi2Fe3 square pyramids, corners with two equivalent OFe4 tetrahedra, corners with four equivalent OTiFe4 trigonal bipyramids, and edges with two equivalent OTi2Fe3 square pyramids. In the fifth O2- site, O2- is bonded to one Ti4+ and four Fe2+ atoms to form distorted OTiFe4 trigonal bipyramids that share corners with five OTi2Fe2 tetrahedra, corners with two equivalent OTiFe4 trigonal bipyramids, edges with two equivalent OTi2Fe3 square pyramids, an edgeedge with one OTi2Fe2 tetrahedra, and edges with three equivalent OTiFe4 trigonal bipyramids. In the sixth O2- site, O2- is bonded to two equivalent Ti4+ and three Fe2+ atoms to form distorted OTi2Fe3 square pyramids that share corners with two equivalent OTi2Fe3 square pyramids, corners with five OTi2Fe2 tetrahedra, edges with three equivalent OTi2Fe3 square pyramids, an edgeedge with one OFe4 tetrahedra, and edges with two equivalent OTiFe4 trigonal bipyramids.
DOI: 10.17188/1746007
title: Materials Data on Er2AlCu by Materials Project

description: Er2CuAl is Heusler-like structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Er is bonded in a body-centered cubic geometry to four equivalent Cu and four equivalent Al atoms. All Er–Cu bond lengths are 2.99 Å. All Er–Al bond lengths are 3.11 Å. Cu is bonded in a body-centered cubic geometry to eight equivalent Er atoms. Al is bonded in a body-centered cubic geometry to eight equivalent Er atoms.
DOI: 10.6084/m9.figshare.1155422
title: poreFoam codes

description: Direct two-phase flow simulation code, alpha version This code is based on the paper: A Q Raeini, M J Blunt, and B Bijeljic, “Modelling two-phase flow in porous media at the pore scale using the volume-of-fluid method,” Journal of Computational Physics 231 5653–5668 (2012) http://dx.doi.org/10.1016/j.jcp.2012.04.011 for other related publications see: https://www.imperial.ac.uk/engineering/departments/earth-science/research/research-groups/perm/research/pore-scale-modelling/publications Improvement and extensions of this work are being maintained on github:https://github.com/aliraeini/porefoam<br>
DOI: 10.17188/1746009
title: Materials Data on LaTiAlPbO6 by Materials Project

description: LaTiAlPbO6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. La3+ is bonded to twelve equivalent O2- atoms to form LaO12 cuboctahedra that share corners with twelve equivalent LaO12 cuboctahedra, faces with six equivalent PbO12 cuboctahedra, faces with four equivalent TiO6 octahedra, and faces with four equivalent AlO6 octahedra. All La–O bond lengths are 2.75 Å. Ti4+ is bonded to six equivalent O2- atoms to form TiO6 octahedra that share corners with six equivalent AlO6 octahedra, faces with four equivalent LaO12 cuboctahedra, and faces with four equivalent PbO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Ti–O bond lengths are 1.97 Å. Al3+ is bonded to six equivalent O2- atoms to form AlO6 octahedra that share corners with six equivalent TiO6 octahedra, faces with four equivalent LaO12 cuboctahedra, and faces with four equivalent PbO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Al–O bond lengths are 1.92 Å. Pb2+ is bonded to twelve equivalent O2- atoms to form PbO12 cuboctahedra that share corners with twelve equivalent PbO12 cuboctahedra, faces with six equivalent LaO12 cuboctahedra, faces with four equivalent TiO6 octahedra, and faces with four equivalent AlO6 octahedra. All Pb–O bond lengths are 2.75 Å. O2- is bonded in a distorted linear geometry to two equivalent La3+, one Ti4+, one Al3+, and two equivalent Pb2+ atoms.
DOI: 10.6084/m9.figshare.1155422.v2
title: poreFoam codes

description: Direct two-phase flow simulation code, alpha version This code is based on the paper: A Q Raeini, M J Blunt, and B Bijeljic, “Modelling two-phase flow in porous media at the pore scale using the volume-of-fluid method,” Journal of Computational Physics 231 5653–5668 (2012) http://dx.doi.org/10.1016/j.jcp.2012.04.011 for other related publications see: https://www.imperial.ac.uk/engineering/departments/earth-science/research/research-groups/perm/research/pore-scale-modelling/publications
DOI: 10.17188/1746010
title: Materials Data on RbSc(MoO4)2 by Materials Project

description: RbSc(MoO4)2 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Rb1+ is bonded to twelve O2- atoms to form RbO12 cuboctahedra that share edges with six equivalent RbO12 cuboctahedra, edges with six equivalent MoO4 tetrahedra, and faces with two equivalent ScO6 octahedra. There are six shorter (3.13 Å) and six longer (3.43 Å) Rb–O bond lengths. Sc3+ is bonded to six equivalent O2- atoms to form ScO6 octahedra that share corners with six equivalent MoO4 tetrahedra and faces with two equivalent RbO12 cuboctahedra. All Sc–O bond lengths are 2.11 Å. Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with three equivalent ScO6 octahedra and edges with three equivalent RbO12 cuboctahedra. The corner-sharing octahedral tilt angles are 19°. There is one shorter (1.75 Å) and three longer (1.81 Å) Mo–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Rb1+, one Sc3+, and one Mo6+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to three equivalent Rb1+ and one Mo6+ atom.
DOI: 10.17188/1746011
title: Materials Data on Pr7Si5Ni2 by Materials Project

description: Pr7Ni2Si5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are seven inequivalent Pr sites. In the first Pr site, Pr is bonded in a 7-coordinate geometry to two equivalent Ni and five Si atoms. Both Pr–Ni bond lengths are 3.03 Å. There are a spread of Pr–Si bond distances ranging from 3.06–3.46 Å. In the second Pr site, Pr is bonded in a 8-coordinate geometry to two equivalent Ni and six Si atoms. Both Pr–Ni bond lengths are 3.09 Å. There are a spread of Pr–Si bond distances ranging from 3.12–3.15 Å. In the third Pr site, Pr is bonded in a 8-coordinate geometry to two equivalent Ni and six Si atoms. Both Pr–Ni bond lengths are 3.15 Å. There are a spread of Pr–Si bond distances ranging from 3.11–3.19 Å. In the fourth Pr site, Pr is bonded in a 7-coordinate geometry to two equivalent Ni and five Si atoms. Both Pr–Ni bond lengths are 3.03 Å. There are a spread of Pr–Si bond distances ranging from 3.11–3.32 Å. In the fifth Pr site, Pr is bonded in a 6-coordinate geometry to one Ni and five Si atoms. The Pr–Ni bond length is 2.98 Å. There are three shorter (3.15 Å) and two longer (3.16 Å) Pr–Si bond lengths. In the sixth Pr site, Pr is bonded in a 6-coordinate geometry to one Ni and five Si atoms. The Pr–Ni bond length is 2.96 Å. There are a spread of Pr–Si bond distances ranging from 3.12–3.42 Å. In the seventh Pr site, Pr is bonded in a 7-coordinate geometry to two equivalent Ni and five Si atoms. Both Pr–Ni bond lengths are 2.93 Å. There are a spread of Pr–Si bond distances ranging from 3.15–3.26 Å. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded in a 9-coordinate geometry to six Pr and three Si atoms. There are one shorter (2.42 Å) and two longer (2.52 Å) Ni–Si bond lengths. In the second Ni site, Ni is bonded in a 9-coordinate geometry to six Pr and three Si atoms. There are a spread of Ni–Si bond distances ranging from 2.40–2.53 Å. There are five inequivalent Si sites. In the first Si site, Si is bonded in a 9-coordinate geometry to seven Pr, one Ni, and one Si atom. The Si–Si bond length is 2.50 Å. In the second Si site, Si is bonded in a 9-coordinate geometry to seven Pr, one Ni, and one Si atom. In the third Si site, Si is bonded in a 9-coordinate geometry to eight Pr and one Ni atom. In the fourth Si site, Si is bonded in a 9-coordinate geometry to eight Pr and one Ni atom. In the fifth Si site, Si is bonded in a 9-coordinate geometry to seven Pr and two equivalent Ni atoms.
DOI: 10.17188/1746013
title: Materials Data on Sb4Te3N2 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: 10.17188/1746014
title: Materials Data on Rb3ScI6 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