cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1305388
title: Materials Data on BaYF5 by Materials Project

description: BaYF5 crystallizes in the monoclinic P2_1/c 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 eleven F1- atoms. There are a spread of Ba–F bond distances ranging from 2.75–3.20 Å. In the second Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Ba–F bond distances ranging from 2.64–3.14 Å. There are two inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded to six F1- atoms to form corner-sharing YF6 octahedra. The corner-sharing octahedra tilt angles range from 45–58°. There are a spread of Y–F bond distances ranging from 2.16–2.28 Å. In the second Y3+ site, Y3+ is bonded to six F1- atoms to form corner-sharing YF6 octahedra. The corner-sharing octahedra tilt angles range from 45–58°. There are a spread of Y–F bond distances ranging from 2.15–2.25 Å. There are ten inequivalent F1- sites. In the first F1- site, F1- is bonded in a 3-coordinate geometry to two Ba2+ and one Y3+ atom. In the second F1- site, F1- is bonded in a 2-coordinate geometry to two Ba2+ and one Y3+ atom. In the third F1- site, F1- is bonded in a 3-coordinate geometry to two Ba2+ and one Y3+ atom. In the fourth F1- site, F1- is bonded in a distorted bent 120 degrees geometry to one Ba2+ and two Y3+ atoms. In the fifth F1- site, F1- is bonded in a 2-coordinate geometry to two equivalent Ba2+ and two Y3+ atoms. In the sixth F1- site, F1- is bonded in a 1-coordinate geometry to two Ba2+ and one Y3+ atom. In the seventh F1- site, F1- is bonded in a 1-coordinate geometry to two equivalent Ba2+ and one Y3+ atom. In the eighth F1- site, F1- is bonded in a 3-coordinate geometry to two equivalent Ba2+ and one Y3+ atom. In the ninth F1- site, F1- is bonded in a distorted single-bond geometry to two equivalent Ba2+ and one Y3+ atom. In the tenth F1- site, F1- is bonded in a 1-coordinate geometry to two equivalent Ba2+ and one Y3+ atom.
DOI: 10.17188/1305389
title: Materials Data on LiCr2(PO4)3 (SG:57) 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: 10.17188/1305390
title: Materials Data on Li32Ti13Cr3O48 (SG:1) by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1305391
title: Materials Data on Li32Ti13Cr3O48 (SG:1) by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1305394
title: Materials Data on Fe2P by Materials Project

description: Fe2P crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. there are two inequivalent Fe sites. In the first Fe site, Fe is bonded in a 5-coordinate geometry to five P atoms. There are one shorter (2.37 Å) and four longer (2.46 Å) Fe–P bond lengths. In the second Fe site, Fe is bonded to four P atoms to form a mixture of distorted edge and corner-sharing FeP4 tetrahedra. There are two shorter (2.19 Å) and two longer (2.27 Å) Fe–P bond lengths. There are two inequivalent P sites. In the first P site, P is bonded in a 9-coordinate geometry to nine Fe atoms. In the second P site, P is bonded in a 9-coordinate geometry to nine Fe atoms.
DOI: 10.17188/1305395
title: Materials Data on Tm(ClO4)3 by Materials Project

description: Tm(O4Cl)3 crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional. Tm is bonded in a 9-coordinate geometry to nine O atoms. There are six shorter (2.37 Å) and three longer (2.41 Å) Tm–O bond lengths. There are three inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.42 Å. In the second O site, O is bonded in a bent 150 degrees geometry to one Tm and one Cl atom. The O–Cl bond length is 1.47 Å. In the third O site, O is bonded in a bent 150 degrees geometry to one Tm and one Cl atom. The O–Cl bond length is 1.47 Å. Cl is bonded in a tetrahedral geometry to four O atoms.
DOI: 10.6084/m9.figshare.13668881
title: Basic quality statistics of MinION sequencing data

description: Basic quality statistics of MinION sequencing data<br>
DOI: 10.6084/m9.figshare.13668887
title: Quality distribution of Illumina sequencing data

description: Quality distribution of Illumina sequencing data
DOI: 10.17188/1305398
title: Materials Data on Li3Fe2SbO6 by Materials Project

description: Li3Fe2SbO6 is Caswellsilverite-derived structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with four equivalent SbO6 octahedra, edges with two equivalent SbO6 octahedra, edges with four equivalent FeO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–9°. There are two shorter (2.03 Å) and four longer (2.37 Å) Li–O bond lengths. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one SbO6 octahedra, corners with five equivalent FeO6 octahedra, edges with two equivalent SbO6 octahedra, edges with four equivalent FeO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–19°. There are a spread of Li–O bond distances ranging from 2.11–2.47 Å. Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six LiO6 octahedra, edges with two equivalent SbO6 octahedra, edges with four equivalent FeO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–19°. There are a spread of Fe–O bond distances ranging from 2.11–2.31 Å. Sb3+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with six LiO6 octahedra, edges with two equivalent SbO6 octahedra, edges with four equivalent FeO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–9°. There are two shorter (1.97 Å) and four longer (2.08 Å) Sb–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent Li1+, two equivalent Fe3+, and one Sb3+ atom to form a mixture of corner and edge-sharing OLi3Fe2Sb octahedra. The corner-sharing octahedra tilt angles range from 0–13°. In the second O2- site, O2- is bonded to three Li1+ and three equivalent Fe3+ atoms to form a mixture of corner and edge-sharing OLi3Fe3 octahedra. The corner-sharing octahedra tilt angles range from 0–13°. In the third O2- site, O2- is bonded to three Li1+, one Fe3+, and two equivalent Sb3+ atoms to form a mixture of corner and edge-sharing OLi3FeSb2 octahedra. The corner-sharing octahedra tilt angles range from 0–12°.
DOI: 10.6084/m9.figshare.13668878
title: AST report of M. morganii SMM01

description: AST report of<i> M. morganii</i> SMM01
DOI: 10.6084/m9.figshare.13668890
title: Quast report of M. morganii SMM01 assembly

description: Quast report of <i>M. morganii </i>SMM01 assembly
DOI: 10.6084/m9.figshare.13668869
title: Composition of LB broth

description: Composition of LB broth
DOI: 10.17188/1305399
title: Materials Data on Mn3O5F (SG:12) by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.6084/m9.figshare.13668881.v1
title: Basic quality statistics of MinION sequencing data

description: Basic quality statistics of MinION sequencing data<br>
DOI: 10.6084/m9.figshare.13668893.v1
title: Short BUSCO summary

description: Short BUSCO summary
DOI: 10.17188/1305400
title: Materials Data on Li6MnFe5(BO3)6 (SG: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: 10.6084/m9.figshare.13668869.v1
title: Composition of LB broth

description: Composition of LB broth
DOI: 10.6084/m9.figshare.13668890.v1
title: Quast report of M. morganii SMM01 assembly

description: Quast report of <i>M. morganii </i>SMM01 assembly
DOI: 10.6084/m9.figshare.13668878.v1
title: AST report of M. morganii SMM01

description: AST report of<i> M. morganii</i> SMM01
DOI: 10.17188/1305403
title: Materials Data on Na3VO3 (SG: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: 10.17188/1305404
title: Materials Data on LiMnCo3O8 (SG:166) 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: 10.17188/1305405
title: Materials Data on Fe6O11F (SG:38) 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: 10.17188/1305406
title: Materials Data on Li3Mn2FeO6 (SG:12) by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1305407
title: Materials Data on Li2MnF4 (SG:95) 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: 10.17188/1305408
title: Materials Data on Co3OF5 (SG:10) 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: 10.17188/1305409
title: Materials Data on LiMn2(BO3)2 (SG:9) 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: 10.17188/1305411
title: Materials Data on Mn6O5F7 (SG:1) by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1305412
title: Materials Data on Fe5O3F7 (SG: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: 10.17188/1305413
title: Materials Data on LiCr2(PO4)3 (SG:15) 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: 10.17188/1305414
title: Materials Data on Li11V6O5F19 (SG:1) by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1305415
title: Materials Data on Li8Mn3Fe5(BO3)8 (SG:1) by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1305416
title: Materials Data on Mn6O5F7 (SG:1) by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1305418
title: Materials Data on Li8MgCo13O28 (SG:1) by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1305419
title: Materials Data on Li32Ti3Cr13O48 (SG:1) by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1305420
title: Materials Data on Sm2TeO6 by Materials Project

description: Sm2TeO6 is Hydrophilite-derived structured and crystallizes in the trigonal P321 space group. The structure is three-dimensional. there are two inequivalent Sm3+ sites. In the first Sm3+ site, Sm3+ is bonded to six O2- atoms to form distorted SmO6 octahedra that share corners with four equivalent TeO6 octahedra, corners with six equivalent SmO6 octahedra, and an edgeedge with one TeO6 octahedra. The corner-sharing octahedra tilt angles range from 45–58°. There are a spread of Sm–O bond distances ranging from 2.31–2.45 Å. In the second Sm3+ site, Sm3+ is bonded to six O2- atoms to form distorted SmO6 octahedra that share corners with two equivalent TeO6 octahedra, corners with six equivalent SmO6 octahedra, and edges with two equivalent TeO6 octahedra. The corner-sharing octahedra tilt angles range from 56–58°. There are a spread of Sm–O bond distances ranging from 2.28–2.42 Å. There are two inequivalent Te6+ sites. In the first Te6+ site, Te6+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with six equivalent SmO6 octahedra and edges with three equivalent SmO6 octahedra. The corner-sharing octahedra tilt angles range from 45–52°. There is three shorter (1.95 Å) and three longer (1.96 Å) Te–O bond length. In the second Te6+ site, Te6+ is bonded to six equivalent O2- atoms to form TeO6 octahedra that share corners with six equivalent SmO6 octahedra and edges with three equivalent SmO6 octahedra. The corner-sharing octahedral tilt angles are 57°. All Te–O bond lengths are 1.94 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two Sm3+ and one Te6+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two Sm3+ and one Te6+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two Sm3+ and one Te6+ atom.
DOI: 10.17188/1305421
title: Materials Data on Na2SnO2 by Materials Project

description: Na2SnO2 crystallizes in the orthorhombic Pbcn space group. The structure is two-dimensional and consists of two Na2SnO2 sheets oriented in the (0, 0, 1) direction. there are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six O2- atoms to form edge-sharing NaO6 octahedra. There are a spread of Na–O bond distances ranging from 2.37–2.68 Å. In the second Na1+ site, Na1+ is bonded to six O2- atoms to form distorted edge-sharing NaO6 octahedra. There are a spread of Na–O bond distances ranging from 2.41–2.72 Å. In the third Na1+ site, Na1+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Na–O bond distances ranging from 2.30–2.37 Å. Sn2+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are a spread of Sn–O bond distances ranging from 2.04–2.16 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to five Na1+ and one Sn2+ atom to form a mixture of distorted edge and corner-sharing ONa5Sn octahedra. The corner-sharing octahedra tilt angles range from 8–11°. In the second O2- site, O2- is bonded to four Na1+ and two equivalent Sn2+ atoms to form a mixture of distorted edge and corner-sharing ONa4Sn2 octahedra. The corner-sharing octahedra tilt angles range from 8–9°.
DOI: 10.17188/1305422
title: Materials Data on Li2FeF5 (SG:19) 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: 10.17188/1305423
title: Materials Data on Li2FeF5 (SG:62) by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1305424
title: Materials Data on Li2VF4 (SG:91) 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: 10.17188/1305425
title: Materials Data on LiFeF5 (SG:57) 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: 10.17188/1305426
title: Materials Data on Ti3Mn2Ni(PO4)6 (SG:146) 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: 10.17188/1305427
title: Materials Data on Ga3NO3 by Materials Project

description: Ga3NO3 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are nine inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to four O2- atoms to form corner-sharing GaO4 tetrahedra. There are a spread of Ga–O bond distances ranging from 1.87–1.92 Å. In the second Ga3+ site, Ga3+ is bonded to one N3- and three O2- atoms to form corner-sharing GaNO3 tetrahedra. The Ga–N bond length is 1.85 Å. All Ga–O bond lengths are 1.91 Å. In the third Ga3+ site, Ga3+ is bonded to one N3- and three O2- atoms to form corner-sharing GaNO3 tetrahedra. The Ga–N bond length is 1.85 Å. There is two shorter (1.92 Å) and one longer (1.93 Å) Ga–O bond length. In the fourth Ga3+ site, Ga3+ is bonded to one N3- and three O2- atoms to form corner-sharing GaNO3 tetrahedra. The Ga–N bond length is 1.84 Å. All Ga–O bond lengths are 1.92 Å. In the fifth Ga3+ site, Ga3+ is bonded to one N3- and three O2- atoms to form corner-sharing GaNO3 tetrahedra. The Ga–N bond length is 1.83 Å. There is two shorter (1.90 Å) and one longer (1.91 Å) Ga–O bond length. In the sixth Ga3+ site, Ga3+ is bonded to four O2- atoms to form corner-sharing GaO4 tetrahedra. There is three shorter (1.87 Å) and one longer (1.93 Å) Ga–O bond length. In the seventh Ga3+ site, Ga3+ is bonded to one N3- and three O2- atoms to form corner-sharing GaNO3 tetrahedra. The Ga–N bond length is 1.85 Å. There are a spread of Ga–O bond distances ranging from 1.88–1.92 Å. In the eighth Ga3+ site, Ga3+ is bonded to one N3- and three O2- atoms to form corner-sharing GaNO3 tetrahedra. The Ga–N bond length is 1.84 Å. There are a spread of Ga–O bond distances ranging from 1.88–1.94 Å. In the ninth Ga3+ site, Ga3+ is bonded to two N3- and two O2- atoms to form corner-sharing GaN2O2 tetrahedra. Both Ga–N bond lengths are 1.85 Å. There is one shorter (1.93 Å) and one longer (1.97 Å) Ga–O bond length. There are four inequivalent N3- sites. In the first N3- site, N3- is bonded in a trigonal planar geometry to three Ga3+ atoms. In the second N3- site, N3- is bonded in a trigonal planar geometry to three Ga3+ atoms. In the third N3- site, N3- is bonded in a trigonal planar geometry to three Ga3+ atoms. In the fourth N3- site, N3- is bonded in a trigonal planar geometry to three Ga3+ atoms. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to three Ga3+ atoms. In the second O2- site, O2- is bonded in a trigonal planar geometry to three Ga3+ atoms. In the third O2- site, O2- is bonded in a trigonal planar geometry to three Ga3+ atoms. In the fourth O2- site, O2- is bonded in a trigonal planar geometry to three Ga3+ atoms. In the fifth O2- site, O2- is bonded in a trigonal planar geometry to three Ga3+ atoms. In the sixth O2- site, O2- is bonded in a trigonal planar geometry to three Ga3+ atoms. In the seventh O2- site, O2- is bonded in a trigonal planar geometry to three Ga3+ atoms. In the eighth O2- site, O2- is bonded in a trigonal planar geometry to three Ga3+ atoms.