cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1745966
title: Materials Data on K2PrCuBr6 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: 10.17188/1745967
title: Materials Data on Mn2O3F 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: 10.17188/1745968
title: Materials Data on ZrFeAs by Materials Project

description: ZrFeAs crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Zr is bonded in a 5-coordinate geometry to six equivalent Fe and five equivalent As atoms. There are a spread of Zr–Fe bond distances ranging from 2.85–3.10 Å. There are four shorter (2.78 Å) and one longer (2.79 Å) Zr–As bond lengths. Fe is bonded in a 4-coordinate geometry to six equivalent Zr and four equivalent As atoms. There are a spread of Fe–As bond distances ranging from 2.40–2.50 Å. As is bonded in a 9-coordinate geometry to five equivalent Zr and four equivalent Fe atoms.
DOI: 10.17188/1745969
title: Materials Data on SO5 by Materials Project

description: SO5 is Silicon tetrafluoride-like structured and crystallizes in the orthorhombic P2_12_12_1 space group. The structure is zero-dimensional and consists of four sulfuric acid, monohydrate molecules. S is bonded in a tetrahedral geometry to four O atoms. There are a spread of S–O bond distances ranging from 1.47–1.53 Å. There are five inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one S and one O atom. The O–O bond length is 2.02 Å. In the second O site, O is bonded in a single-bond geometry to one O atom. In the third O site, O is bonded in a single-bond geometry to one S atom. In the fourth O site, O is bonded in a single-bond geometry to one S atom. In the fifth O site, O is bonded in a single-bond geometry to one S atom.
DOI: 10.17188/1745972
title: Materials Data on Yb4SmS5 by Materials Project

description: Yb4SmS5 is Caswellsilverite-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Yb2+ sites. In the first Yb2+ site, Yb2+ is bonded to six S2- atoms to form YbS6 octahedra that share corners with six YbS6 octahedra, edges with four equivalent SmS6 octahedra, and edges with eight YbS6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are five shorter (2.82 Å) and one longer (2.86 Å) Yb–S bond lengths. In the second Yb2+ site, Yb2+ is bonded to six S2- atoms to form YbS6 octahedra that share a cornercorner with one SmS6 octahedra, corners with five YbS6 octahedra, and edges with twelve YbS6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are four shorter (2.82 Å) and two longer (2.84 Å) Yb–S bond lengths. Sm2+ is bonded to six S2- atoms to form SmS6 octahedra that share corners with two equivalent YbS6 octahedra, corners with four equivalent SmS6 octahedra, edges with four equivalent SmS6 octahedra, and edges with eight equivalent YbS6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (2.82 Å) and two longer (2.85 Å) Sm–S bond lengths. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded to five Yb2+ and one Sm2+ atom to form a mixture of edge and corner-sharing SYb5Sm octahedra. The corner-sharing octahedral tilt angles are 0°. In the second S2- site, S2- is bonded to two equivalent Yb2+ and four equivalent Sm2+ atoms to form SYb2Sm4 octahedra that share corners with six SYb2Sm4 octahedra and edges with twelve SYb5Sm octahedra. The corner-sharing octahedral tilt angles are 0°. In the third S2- site, S2- is bonded to six Yb2+ atoms to form a mixture of edge and corner-sharing SYb6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the fourth S2- site, S2- is bonded to six Yb2+ atoms to form a mixture of edge and corner-sharing SYb6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. The S–Yb bond length is 2.82 Å.
DOI: 10.17188/1745973
title: Materials Data on Li3V(PO4)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: 10.17188/1745974
title: Materials Data on Sr2P7Rh12 by Materials Project

description: Sr2Rh12P7 crystallizes in the trigonal P3 space group. The structure is three-dimensional. there are two inequivalent Sr sites. In the first Sr site, Sr is bonded to twelve Rh and six equivalent P atoms to form distorted SrP6Rh12 cuboctahedra that share corners with six equivalent SrP6Rh6 cuboctahedra, corners with three equivalent PRh6 octahedra, corners with twelve RhSrP4 tetrahedra, edges with three equivalent RhSrP4 tetrahedra, and faces with two equivalent SrP6Rh12 cuboctahedra. The corner-sharing octahedral tilt angles are 23°. There are a spread of Sr–Rh bond distances ranging from 3.13–3.43 Å. There are three shorter (3.09 Å) and three longer (3.10 Å) Sr–P bond lengths. In the second Sr site, Sr is bonded to six equivalent Rh and six equivalent P atoms to form distorted SrP6Rh6 cuboctahedra that share corners with six equivalent SrP6Rh12 cuboctahedra, corners with twelve RhSrP4 tetrahedra, edges with three equivalent RhP4 tetrahedra, and faces with two equivalent SrP6Rh6 cuboctahedra. All Sr–Rh bond lengths are 3.13 Å. There are three shorter (3.09 Å) and three longer (3.10 Å) Sr–P bond lengths. There are four inequivalent Rh sites. In the first Rh site, Rh is bonded to one Sr and four P atoms to form distorted RhSrP4 tetrahedra that share corners with four SrP6Rh12 cuboctahedra, corners with nine RhSrP4 tetrahedra, an edgeedge with one SrP6Rh12 cuboctahedra, and edges with two equivalent RhP4 tetrahedra. There are a spread of Rh–P bond distances ranging from 2.32–2.51 Å. In the second Rh site, Rh is bonded to four P atoms to form distorted RhP4 tetrahedra that share corners with four SrP6Rh12 cuboctahedra, corners with seven RhSrP4 tetrahedra, an edgeedge with one SrP6Rh6 cuboctahedra, and edges with two equivalent RhSrP4 tetrahedra. There are a spread of Rh–P bond distances ranging from 2.33–2.52 Å. In the third Rh site, Rh is bonded in a 12-coordinate geometry to three Sr and four P atoms. There are a spread of Rh–P bond distances ranging from 2.41–2.53 Å. In the fourth Rh site, Rh is bonded in a 12-coordinate geometry to two equivalent Sr and four P atoms. There are a spread of Rh–P bond distances ranging from 2.41–2.53 Å. There are three inequivalent P sites. In the first P site, P is bonded to six Rh atoms to form distorted PRh6 octahedra that share corners with three equivalent SrP6Rh12 cuboctahedra. In the second P site, P is bonded in a 9-coordinate geometry to two equivalent Sr and seven Rh atoms. In the third P site, P is bonded in a 9-coordinate geometry to two equivalent Sr and seven Rh atoms.
DOI: 10.17188/1745975
title: Materials Data on Fe3Si by Materials Project

description: Fe3Si crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. there are two inequivalent Fe sites. In the first Fe site, Fe is bonded in a 8-coordinate geometry to four equivalent Fe and four equivalent Si atoms. All Fe–Fe bond lengths are 2.46 Å. All Fe–Si bond lengths are 2.41 Å. In the second Fe site, Fe is bonded in a 8-coordinate geometry to twelve Fe and two equivalent Si atoms. All Fe–Fe bond lengths are 2.84 Å. Both Fe–Si bond lengths are 2.75 Å. Si is bonded in a distorted body-centered cubic geometry to ten Fe atoms.
DOI: 10.17188/1745976
title: Materials Data on Li4VF6 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: 10.17188/1745977
title: Materials Data on Ti3CoNi2(PO4)6 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: 10.17188/1745978
title: Materials Data on Li4Mn3Fe3(CuO8)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: 10.17188/1745980
title: Materials Data on Mg4Si3 by Materials Project

description: Mg4Si3 is Magnesium tetraboride-like structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are four inequivalent Mg sites. In the first Mg site, Mg is bonded in a 5-coordinate geometry to two equivalent Mg and five Si atoms. There are one shorter (2.89 Å) and one longer (2.93 Å) Mg–Mg bond lengths. There are a spread of Mg–Si bond distances ranging from 2.75–3.07 Å. In the second Mg site, Mg is bonded in a 12-coordinate geometry to one Mg and six Si atoms. The Mg–Mg bond length is 3.04 Å. There are a spread of Mg–Si bond distances ranging from 2.79–3.06 Å. In the third Mg site, Mg is bonded in a 6-coordinate geometry to two equivalent Mg and six Si atoms. There are one shorter (2.99 Å) and one longer (3.30 Å) Mg–Mg bond lengths. There are a spread of Mg–Si bond distances ranging from 2.76–2.98 Å. In the fourth Mg site, Mg is bonded in a 11-coordinate geometry to six Mg and five Si atoms. The Mg–Mg bond length is 3.03 Å. There are a spread of Mg–Si bond distances ranging from 2.76–3.10 Å. There are three inequivalent Si sites. In the first Si site, Si is bonded in a 8-coordinate geometry to seven Mg and one Si atom. The Si–Si bond length is 2.46 Å. In the second Si site, Si is bonded in a 8-coordinate geometry to eight Mg atoms. In the third Si site, Si is bonded in a 8-coordinate geometry to seven Mg and one Si atom.
DOI: 10.17188/1745982
title: Materials Data on BaSr11Al4(O4F)4 by Materials Project

description: BaSr11Al4(O4F)4 crystallizes in the tetragonal P422 space group. The structure is three-dimensional. Ba2+ is bonded in a distorted q6 geometry to eight equivalent O2- and two equivalent F1- atoms. All Ba–O bond lengths are 2.93 Å. Both Ba–F bond lengths are 2.87 Å. There are four inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to six O2- and two F1- atoms. There are a spread of Sr–O bond distances ranging from 2.48–2.74 Å. There are one shorter (2.55 Å) and one longer (2.56 Å) Sr–F bond lengths. In the second Sr2+ site, Sr2+ is bonded in a distorted q6 geometry to eight equivalent O2- and two equivalent F1- atoms. All Sr–O bond lengths are 2.89 Å. Both Sr–F bond lengths are 2.82 Å. In the third Sr2+ site, Sr2+ is bonded in a distorted q6 geometry to eight equivalent O2- and two equivalent F1- atoms. All Sr–O bond lengths are 2.87 Å. Both Sr–F bond lengths are 2.83 Å. In the fourth Sr2+ site, Sr2+ is bonded in a 10-coordinate geometry to eight equivalent O2- and two equivalent F1- atoms. All Sr–O bond lengths are 2.89 Å. Both Sr–F bond lengths are 2.77 Å. There are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded in a tetrahedral geometry to four equivalent O2- atoms. All Al–O bond lengths are 1.80 Å. In the second Al3+ site, Al3+ is bonded in a tetrahedral geometry to four equivalent O2- atoms. All Al–O bond lengths are 1.80 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to one Ba2+, four Sr2+, and one Al3+ atom. In the second O2- site, O2- is bonded in a 6-coordinate geometry to five Sr2+ and one Al3+ atom. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded to one Ba2+ and five Sr2+ atoms to form corner-sharing FBaSr5 octahedra. The corner-sharing octahedra tilt angles range from 0–36°. In the second F1- site, F1- is bonded to six Sr2+ atoms to form corner-sharing FSr6 octahedra. The corner-sharing octahedra tilt angles range from 0–36°.
DOI: 10.17188/1745983
title: Materials Data on Gd2ZnGa by Materials Project

description: Gd2ZnGa is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Gd is bonded in a body-centered cubic geometry to four equivalent Zn and four equivalent Ga atoms. All Gd–Zn bond lengths are 3.13 Å. All Gd–Ga bond lengths are 3.13 Å. Zn is bonded in a body-centered cubic geometry to eight equivalent Gd atoms. Ga is bonded in a body-centered cubic geometry to eight equivalent Gd atoms.
DOI: 10.17188/1745984
title: Materials Data on Er6FeBi2 by Materials Project

description: Er6FeBi2 crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. there are two inequivalent Er sites. In the first Er site, Er is bonded in a 4-coordinate geometry to two equivalent Fe and two equivalent Bi atoms. Both Er–Fe bond lengths are 2.80 Å. Both Er–Bi bond lengths are 3.27 Å. In the second Er site, Er is bonded in a 5-coordinate geometry to one Fe and four equivalent Bi atoms. The Er–Fe bond length is 3.21 Å. All Er–Bi bond lengths are 3.28 Å. Fe is bonded in a 9-coordinate geometry to nine Er atoms. Bi is bonded in a 9-coordinate geometry to nine Er atoms.
DOI: 10.17188/1745985
title: Materials Data on MnOF 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.1189255
title: A1 synthetic silica

description: Micro-CT image of A1 synthetic silica and extracted networks (Dong and Blunt, 2009, DOI: http://dx.doi.org/10.1103/PhysRevE.80.036307) The image can be visualised by opening the Nrrd header file A1.nhdr in visualization software such as Paraview or ImageJ (http://fiji.sc/Fiji), You can also open the A1.nhdr file in a text editor to see the image and voxel sizes. See the link provided for further information.
DOI: 10.17188/1745986
title: Materials Data on VCoO3 by Materials Project

description: CoVO3 is Ilmenite structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. V4+ is bonded to six O2- atoms to form VO6 octahedra that share corners with nine equivalent CoO6 octahedra, edges with three equivalent VO6 octahedra, and a faceface with one CoO6 octahedra. The corner-sharing octahedra tilt angles range from 43–62°. There are a spread of V–O bond distances ranging from 1.84–2.12 Å. Co2+ is bonded to six O2- atoms to form distorted CoO6 octahedra that share corners with nine equivalent VO6 octahedra, edges with three equivalent CoO6 octahedra, and a faceface with one VO6 octahedra. The corner-sharing octahedra tilt angles range from 43–62°. There are a spread of Co–O bond distances ranging from 2.02–2.26 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted see-saw-like geometry to two equivalent V4+ and two equivalent Co2+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent V4+ and two equivalent Co2+ atoms. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent V4+ and two equivalent Co2+ atoms.
DOI: 10.17188/1745987
title: Materials Data on Y2VO5 by Materials Project

description: Y2VO5 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded to six O2- atoms to form distorted YO6 octahedra that share corners with four equivalent VO4 tetrahedra and edges with two equivalent YO6 octahedra. There are a spread of Y–O bond distances ranging from 2.24–2.32 Å. In the second Y3+ site, Y3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Y–O bond distances ranging from 2.22–2.67 Å. V4+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with four equivalent YO6 octahedra. The corner-sharing octahedra tilt angles range from 42–70°. There are a spread of V–O bond distances ranging from 1.80–1.85 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to three Y3+ and one V4+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Y3+ and one V4+ atom. In the third O2- site, O2- is bonded to four Y3+ atoms to form distorted edge-sharing OY4 tetrahedra. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two Y3+ and one V4+ atom. In the fifth O2- site, O2- is bonded in a trigonal non-coplanar geometry to two equivalent Y3+ and one V4+ atom.
DOI: 10.17188/1745988
title: Materials Data on HfAlPt2 by Materials Project

description: HfPt2Al is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Hf is bonded in a body-centered cubic geometry to eight equivalent Pt atoms. All Hf–Pt bond lengths are 2.80 Å. Pt is bonded in a body-centered cubic geometry to four equivalent Hf and four equivalent Al atoms. All Pt–Al bond lengths are 2.80 Å. Al is bonded in a body-centered cubic geometry to eight equivalent Pt atoms.
DOI: 10.17188/1745989
title: Materials Data on Nd2TlAg by Materials Project

description: Nd2AgTl is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Nd is bonded in a body-centered cubic geometry to four equivalent Ag and four equivalent Tl atoms. All Nd–Ag bond lengths are 3.33 Å. All Nd–Tl bond lengths are 3.33 Å. Ag is bonded in a body-centered cubic geometry to eight equivalent Nd atoms. Tl is bonded in a body-centered cubic geometry to eight equivalent Nd atoms.
DOI: 10.17188/1745990
title: Materials Data on Sr2Zn3Cd by Materials Project

description: Sr2CdZn3 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are two inequivalent Sr sites. In the first Sr site, Sr is bonded in a 12-coordinate geometry to three equivalent Cd and nine Zn atoms. There are one shorter (3.42 Å) and two longer (3.58 Å) Sr–Cd bond lengths. There are a spread of Sr–Zn bond distances ranging from 3.29–3.56 Å. In the second Sr site, Sr is bonded in a 12-coordinate geometry to three equivalent Cd and nine Zn atoms. There are two shorter (3.34 Å) and one longer (3.37 Å) Sr–Cd bond lengths. There are a spread of Sr–Zn bond distances ranging from 3.30–3.64 Å. Cd is bonded in a 10-coordinate geometry to six Sr and four Zn atoms. There are a spread of Cd–Zn bond distances ranging from 2.85–3.00 Å. There are three inequivalent Zn sites. In the first Zn site, Zn is bonded in a 10-coordinate geometry to six Sr, one Cd, and three Zn atoms. There are two shorter (2.77 Å) and one longer (2.90 Å) Zn–Zn bond lengths. In the second Zn site, Zn is bonded in a 10-coordinate geometry to six Sr, two equivalent Cd, and two Zn atoms. The Zn–Zn bond length is 2.72 Å. In the third Zn site, Zn is bonded in a 10-coordinate geometry to six Sr, one Cd, and three Zn atoms.
DOI: 10.17188/1745992
title: Materials Data on AlCrOs2 by Materials Project

description: CrOs2Al crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two CrOs2Al ribbons oriented in the (1, 0, 0) direction. Cr is bonded in a linear geometry to two equivalent Os atoms. Both Cr–Os bond lengths are 2.12 Å. Os is bonded in a linear geometry to one Cr and one Al atom. The Os–Al bond length is 2.42 Å. Al is bonded in a linear geometry to two equivalent Os atoms.
DOI: 10.17188/1745993
title: Materials Data on LiCrPO5 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: 10.17188/1745994
title: Materials Data on Li4MnO2F3 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: 10.17188/1745995
title: Materials Data on Ca2Mn(PO5)2 by Materials Project

description: Ca2Mn(PO5)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.28–2.85 Å. Mn7+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share corners with four equivalent PO4 tetrahedra. There are a spread of Mn–O bond distances ranging from 1.79–2.31 Å. P+4.50+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 57–59°. There are a spread of P–O bond distances ranging from 1.53–1.59 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ca2+ and one P+4.50+ atom. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Ca2+ and one P+4.50+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ca2+, one Mn7+, and one P+4.50+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Ca2+, one Mn7+, and one P+4.50+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Ca2+ and one Mn7+ atom.
DOI: 10.17188/1745996
title: Materials Data on Y2Te3 by Materials Project

description: Y2Te3 crystallizes in the orthorhombic Fddd space group. The structure is three-dimensional. there are two inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded to six Te2- atoms to form a mixture of edge and corner-sharing YTe6 octahedra. The corner-sharing octahedral tilt angles are 1°. There are two shorter (3.09 Å) and four longer (3.11 Å) Y–Te bond lengths. In the second Y3+ site, Y3+ is bonded to six Te2- atoms to form a mixture of edge and corner-sharing YTe6 octahedra. The corner-sharing octahedral tilt angles are 1°. There are two shorter (3.08 Å) and four longer (3.09 Å) Y–Te bond lengths. There are two inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a rectangular see-saw-like geometry to four Y3+ atoms. In the second Te2- site, Te2- is bonded in a rectangular see-saw-like geometry to four Y3+ atoms.
DOI: 10.6084/m9.figshare.13568549
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>