cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1731393
title: Materials Data on MnAl2SiO5 by Materials Project

description: MnAl2SiO5 crystallizes in the orthorhombic Ccce space group. The structure is three-dimensional. Mn is bonded in a distorted bent 120 degrees geometry to two O atoms. There are one shorter (2.05 Å) and one longer (2.27 Å) Mn–O bond lengths. There are two inequivalent Al sites. In the first Al site, Al is bonded in a rectangular see-saw-like geometry to four O atoms. There are a spread of Al–O bond distances ranging from 1.69–1.86 Å. In the second Al site, Al is bonded in a distorted trigonal non-coplanar geometry to three O atoms. There is two shorter (1.82 Å) and one longer (1.89 Å) Al–O bond length. Si is bonded to four O atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.62–1.65 Å. There are five inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to one Al and one Si atom. In the second O site, O is bonded in a distorted T-shaped geometry to three equivalent Al atoms. In the third O site, O is bonded in a trigonal planar geometry to one Mn and two equivalent Al atoms. In the fourth O site, O is bonded in a bent 150 degrees geometry to two equivalent Si atoms. In the fifth O site, O is bonded in a 3-coordinate geometry to one Mn, one Al, and one Si atom.
DOI: 10.6084/m9.figshare.13353074.v1
title: Source Data.xlsx

description: Source Data are compiled in a single excel file with data for each table in a separate sheet. The data comprise major and trace element results for clinopyroxene, major element results for spinel and plagioclase.<br>
DOI: 10.17188/1731395
title: Materials Data on LiGdIn2 by Materials Project

description: LiGdIn2 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Li is bonded in a body-centered cubic geometry to eight equivalent In atoms. All Li–In bond lengths are 3.17 Å. Gd is bonded in a body-centered cubic geometry to eight equivalent In atoms. All Gd–In bond lengths are 3.17 Å. In is bonded in a body-centered cubic geometry to four equivalent Li and four equivalent Gd atoms.
DOI: 10.17188/1731396
title: Materials Data on Ga4Ge(PbS3)4 by Materials Project

description: Pb4Ga4GeS12 crystallizes in the tetragonal P-42_1c space group. The structure is three-dimensional. Ga3+ is bonded to four S2- atoms to form GaS4 tetrahedra that share a cornercorner with one GeS4 tetrahedra and corners with two equivalent GaS4 tetrahedra. There are one shorter (2.29 Å) and three longer (2.30 Å) Ga–S bond lengths. Pb2+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Pb–S bond distances ranging from 2.85–3.51 Å. Ge4+ is bonded to four equivalent S2- atoms to form GeS4 tetrahedra that share corners with four equivalent GaS4 tetrahedra. All Ge–S bond lengths are 2.25 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted water-like geometry to two equivalent Ga3+ and two equivalent Pb2+ atoms. In the second S2- site, S2- is bonded in a distorted single-bond geometry to one Ga3+ and four equivalent Pb2+ atoms. In the third S2- site, S2- is bonded in a distorted water-like geometry to one Ga3+, one Pb2+, and one Ge4+ atom.
DOI: 10.17188/1731398
title: Materials Data on Li2V3CoO8 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: 10.17188/1731399
title: Materials Data on Li3Mn4SnO8 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: 10.17188/1731400
title: Materials Data on Li2CaTl by Materials Project

description: Li2CaTl crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two Li2CaTl ribbons oriented in the (0, 1, 0) direction. Li is bonded in a distorted linear geometry to one Ca and one Tl atom. The Li–Ca bond length is 3.46 Å. The Li–Tl bond length is 2.89 Å. Ca is bonded in a linear geometry to two equivalent Li atoms. Tl is bonded in a linear geometry to two equivalent Li atoms.
DOI: 10.17188/1731401
title: Materials Data on K2RbPrCl6 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: 10.17188/1731402
title: Materials Data on BP3(PbO4)3 by Materials Project

description: BP3(PbO4)3 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share corners with four PO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.46–1.49 Å. There are three inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Pb–O bond distances ranging from 2.36–3.14 Å. In the second Pb2+ site, Pb2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Pb–O bond distances ranging from 2.49–2.91 Å. In the third Pb2+ site, Pb2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Pb–O bond distances ranging from 2.47–3.20 Å. There are three inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one BO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.54–1.60 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one BO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.54–1.60 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent BO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.53–1.58 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two Pb2+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one B3+, one Pb2+, and one P5+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one B3+, one Pb2+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Pb2+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to two Pb2+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Pb2+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one B3+, one Pb2+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to three Pb2+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a bent 150 degrees geometry to one B3+, one Pb2+, and one P5+ atom. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to two Pb2+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in a distorted single-bond geometry to three Pb2+ and one P5+ atom. In the twelfth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Pb2+ and one P5+ atom.
DOI: 10.17188/1731403
title: Materials Data on TeMo5O16 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: 10.17188/1731404
title: Materials Data on ZrCoSi by Materials Project

description: ZrCoSi crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Zr2+ is bonded to five equivalent Si4- atoms to form distorted ZrSi5 trigonal bipyramids that share corners with eight equivalent CoSi4 tetrahedra, corners with eight equivalent ZrSi5 trigonal bipyramids, edges with six equivalent CoSi4 tetrahedra, and edges with six equivalent ZrSi5 trigonal bipyramids. There are a spread of Zr–Si bond distances ranging from 2.77–2.79 Å. Co2+ is bonded to four equivalent Si4- atoms to form CoSi4 tetrahedra that share corners with eight equivalent CoSi4 tetrahedra, corners with eight equivalent ZrSi5 trigonal bipyramids, edges with two equivalent CoSi4 tetrahedra, and edges with six equivalent ZrSi5 trigonal bipyramids. There are three shorter (2.35 Å) and one longer (2.50 Å) Co–Si bond lengths. Si4- is bonded in a 9-coordinate geometry to five equivalent Zr2+ and four equivalent Co2+ atoms.
DOI: 10.17188/1731405
title: Materials Data on LiFe2(BO3)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: 10.17188/1731408
title: Materials Data on Ni5(TeO6)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: 10.17188/1731409
title: Materials Data on Ba2V2CuClO8 by Materials Project

description: Ba2V2CuO8Cl crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 11-coordinate geometry to ten O2- and one Cl1- atom. There are a spread of Ba–O bond distances ranging from 2.70–3.20 Å. The Ba–Cl bond length is 3.16 Å. In the second Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to seven O2- and three equivalent Cl1- atoms. There are a spread of Ba–O bond distances ranging from 2.87–3.11 Å. There are one shorter (3.28 Å) and two longer (3.46 Å) Ba–Cl bond lengths. There are two inequivalent V5+ sites. In the first V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with two equivalent CuO6 octahedra and a cornercorner with one VO4 tetrahedra. The corner-sharing octahedral tilt angles are 57°. There are a spread of V–O bond distances ranging from 1.69–1.80 Å. In the second V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with two equivalent CuO6 octahedra and a cornercorner with one VO4 tetrahedra. The corner-sharing octahedral tilt angles are 45°. There is three shorter (1.71 Å) and one longer (1.84 Å) V–O bond length. Cu3+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with four VO4 tetrahedra and edges with two equivalent CuO6 octahedra. There are a spread of Cu–O bond distances ranging from 1.82–2.34 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three Ba2+ and one V5+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ba2+ and two V5+ atoms. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one Ba2+, one V5+, and two equivalent Cu3+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ba2+ and two equivalent Cu3+ atoms. In the fifth O2- site, O2- is bonded in a single-bond geometry to four Ba2+ and one V5+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to two Ba2+, one V5+, and one Cu3+ atom. Cl1- is bonded in a 2-coordinate geometry to four Ba2+ atoms.
DOI: 10.17188/1731410
title: Materials Data on Li32Ti11Cr5O48 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.11309651
title: Fish resting event networks

description: The files contains the spatial information used in [1]. Two csv are associated to each of the 10 fish. <br><br>Each row of the file "Resting_Nodes_<i>FishID</i>_<i>FishSpecies</i>" described a resting event with 7 features:- ID_E: Resting event ID<br>- Fish_ID: Fish ID- Day: Day of occurrence (1-&gt;10)- Cell_ID: Event location (see the shapefile attached) <br>- Weight: Event duration (in number of 5-minutes slots)- MinSlot: Starting time (expressed in 5-minutes slot) of the event (1-&gt;288)- MaxSlot: Ending time (expressed in 5-minutes slot) of the event (1-&gt;288)<br>Each row of the file "Resting_Network_<i>FishID</i>_<i>FishSpecies</i>" described the temporal and spatial links between all pairs of resting events:- Node_1: ID of node 1<br>- Node_2: ID of node 2<br>- Link: 1 if the two event share at least one 5-minutes slot, 0 otherwise<br>- Prand: Probability for the two event to be connected in a random situation<br>- Weight: Distance between event locations (in meters)<br><br>[1] Lenormand M, Pella H & Capra H (2021) Animal daily mobility patterns analysis using resting event networks. <i>Applied Network Science 6, 7</i>.<br>
DOI: 10.6084/m9.figshare.11309651.v1
title: Fish resting event networks

description: The files contains the spatial information used in [1]. Two csv are associated to each of the 10 fish. <br><br>Each row of the file "Resting_Nodes_<i>FishID</i>_<i>FishSpecies</i>" described a resting event with 7 features:- ID_E: Resting event ID<br>- Fish_ID: Fish ID- Day: Day of occurrence (1-&gt;10)- Cell_ID: Event location (see the shapefile attached) <br>- Weight: Event duration (in number of 5-minutes slots)- MinSlot: Starting time (expressed in 5-minutes slot) of the event (1-&gt;288)- MaxSlot: Ending time (expressed in 5-minutes slot) of the event (1-&gt;288)<br>Each row of the file "Resting_Network_<i>FishID</i>_<i>FishSpecies</i>" described the temporal and spatial links between all pairs of resting events:- Node_1: ID of node 1<br>- Node_2: ID of node 2<br>- Link: 1 if the two event share at least one 5-minutes slot, 0 otherwise<br>- Prand: Probability for the two event to be connected in a random situation<br>- Weight: Distance between event locations (in meters)<br><br>[1] Lenormand M, Pella H & Capra H (2021) Animal daily mobility patterns analysis using resting event networks. <i>Applied Network Science 6, 7</i>.<br>
DOI: 10.17188/1731411
title: Materials Data on CaPHO4 by Materials Project

description: CaHPO4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ca–O bond distances ranging from 2.33–2.55 Å. In the second Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ca–O bond distances ranging from 2.31–2.56 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.53–1.62 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.52–1.67 Å. There are two inequivalent H1+ sites. In the first 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 second H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.75 Å) H–O bond length. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two P5+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ca2+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ca2+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Ca2+, one P5+, and one H1+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ca2+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a water-like geometry to two Ca2+ and two H1+ atoms. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to two Ca2+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to three Ca2+ and one P5+ atom.
DOI: 10.17188/1731413
title: Materials Data on Y4AlSi2(O2F)5 by Materials Project

description: Y4AlO6F5(SiO2)2 crystallizes in the triclinic P1 space group. The structure is one-dimensional and consists of two silanediol molecules and one Y4AlO6F5 ribbon oriented in the (1, 0, 0) direction. In the Y4AlO6F5 ribbon, there are four inequivalent Y sites. In the first Y site, Y is bonded in a 1-coordinate geometry to three O and one F atom. There are a spread of Y–O bond distances ranging from 2.15–2.85 Å. The Y–F bond length is 2.05 Å. In the second Y site, Y is bonded in a 1-coordinate geometry to one O and two F atoms. The Y–O bond length is 1.53 Å. There are one shorter (2.08 Å) and one longer (2.42 Å) Y–F bond lengths. In the third Y site, Y is bonded in a 1-coordinate geometry to one O and three F atoms. The Y–O bond length is 2.38 Å. There are a spread of Y–F bond distances ranging from 2.07–2.59 Å. In the fourth Y site, Y is bonded in a 1-coordinate geometry to one O and three F atoms. The Y–O bond length is 1.45 Å. There are a spread of Y–F bond distances ranging from 2.03–2.51 Å. Al is bonded in a 2-coordinate geometry to four O atoms. There are a spread of Al–O bond distances ranging from 1.87–2.27 Å. There are six inequivalent O sites. In the first O site, O is bonded in a 3-coordinate geometry to one Y, one Al, and one O atom. The O–O bond length is 1.68 Å. In the second O site, O is bonded in a single-bond geometry to one Y atom. In the third O site, O is bonded in a 1-coordinate geometry to one Y, one Al, and one O atom. The O–O bond length is 1.75 Å. In the fourth O site, O is bonded in a distorted single-bond geometry to one Y atom. In the fifth O site, O is bonded in a 5-coordinate geometry to two equivalent Y, one Al, one O, and one F atom. The O–F bond length is 1.98 Å. In the sixth O site, O is bonded in a 1-coordinate geometry to one Al and one O atom. There are five inequivalent F sites. In the first F site, F is bonded in a 2-coordinate geometry to three Y atoms. In the second F site, F is bonded in a distorted single-bond geometry to one Y atom. In the third F site, F is bonded in a 1-coordinate geometry to one Y and one O atom. In the fourth F site, F is bonded in a distorted L-shaped geometry to two Y atoms. In the fifth F site, F is bonded in a bent 150 degrees geometry to two Y atoms.
DOI: 10.17188/1731415
title: Materials Data on Li2Mn3OF6 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: 10.17188/1731416
title: Materials Data on Rb2CoAgF6 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: 10.17188/1731417
title: Materials Data on MgCo2Si by Materials Project

description: MgCo2Si is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Mg2+ is bonded in a 6-coordinate geometry to six equivalent Si4- atoms. All Mg–Si bond lengths are 2.86 Å. Co1+ is bonded in a 4-coordinate geometry to four equivalent Si4- atoms. All Co–Si bond lengths are 2.47 Å. Si4- is bonded in a 8-coordinate geometry to six equivalent Mg2+ and eight equivalent Co1+ atoms.
DOI: 10.17188/1731418
title: Materials Data on VCr2O4 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: 10.17188/1731419
title: Materials Data on Mn7Zn4Si2(AsO12)2 by Materials Project

description: Mn7Zn4Si2(AsO12)2 crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. there are three inequivalent Mn+3.14+ sites. In the first Mn+3.14+ site, Mn+3.14+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent AsO4 tetrahedra and edges with six MnO6 octahedra. There are four shorter (1.93 Å) and two longer (2.31 Å) Mn–O bond lengths. In the second Mn+3.14+ site, Mn+3.14+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent SiO4 tetrahedra, corners with four equivalent ZnO4 tetrahedra, and edges with three MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.95–2.11 Å. In the third Mn+3.14+ site, Mn+3.14+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share a cornercorner with one SiO4 tetrahedra, corners with three equivalent ZnO4 tetrahedra, corners with three equivalent AsO4 tetrahedra, and edges with three MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.91–2.37 Å. Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with five MnO6 octahedra, a cornercorner with one AsO4 tetrahedra, and corners with two equivalent SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 56–65°. There are a spread of Zn–O bond distances ranging from 1.92–2.07 Å. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four MnO6 octahedra and corners with four equivalent ZnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 49–50°. There is two shorter (1.64 Å) and two longer (1.66 Å) Si–O bond length. As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with seven MnO6 octahedra and corners with two equivalent ZnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 50–59°. There are a spread of As–O bond distances ranging from 1.72–1.77 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to one Mn+3.14+, one Zn2+, and one As5+ atom. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Mn+3.14+ atoms. In the third O2- site, O2- is bonded in a trigonal planar geometry to one Mn+3.14+, one Zn2+, and one Si4+ atom. In the fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Mn+3.14+ and one As5+ atom. In the fifth O2- site, O2- is bonded in a trigonal planar geometry to two Mn+3.14+ and one Zn2+ atom. In the sixth O2- site, O2- is bonded in a trigonal planar geometry to two equivalent Mn+3.14+ and one As5+ atom. In the seventh O2- site, O2- is bonded in a trigonal planar geometry to one Mn+3.14+, one Zn2+, and one Si4+ atom.