cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1281423
title: Materials Data on SbRu2C6Cl7O6 by Materials Project

description: (RuC3O3Cl2)2SbCl3 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four antimony trichloride molecules and four RuC3O3Cl2 clusters. In two of the RuC3O3Cl2 clusters, Ru3+ is bonded to three C+2.67+ and three Cl1- atoms to form distorted edge-sharing RuC3Cl3 octahedra. There is one shorter (1.90 Å) and two longer (1.91 Å) Ru–C bond length. There are a spread of Ru–Cl bond distances ranging from 2.43–2.49 Å. There are three inequivalent C+2.67+ sites. In the first C+2.67+ site, C+2.67+ is bonded in a single-bond geometry to one Ru3+ and one O2- atom. The C–O bond length is 1.15 Å. In the second C+2.67+ site, C+2.67+ is bonded in a single-bond geometry to one Ru3+ and one O2- atom. The C–O bond length is 1.15 Å. In the third C+2.67+ site, C+2.67+ is bonded in a single-bond geometry to one Ru3+ and one O2- atom. The C–O bond length is 1.15 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one C+2.67+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C+2.67+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one C+2.67+ atom. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Ru3+ atom. In the second Cl1- site, Cl1- is bonded in a distorted L-shaped geometry to two equivalent Ru3+ atoms. In two of the RuC3O3Cl2 clusters, Ru3+ is bonded to three C+2.67+ and three Cl1- atoms to form distorted edge-sharing RuC3Cl3 octahedra. There are a spread of Ru–C bond distances ranging from 1.89–1.92 Å. There are one shorter (2.42 Å) and two longer (2.49 Å) Ru–Cl bond lengths. There are three inequivalent C+2.67+ sites. In the first C+2.67+ site, C+2.67+ is bonded in a single-bond geometry to one Ru3+ and one O2- atom. The C–O bond length is 1.15 Å. In the second C+2.67+ site, C+2.67+ is bonded in a single-bond geometry to one Ru3+ and one O2- atom. The C–O bond length is 1.15 Å. In the third C+2.67+ site, C+2.67+ is bonded in a single-bond geometry to one Ru3+ and one O2- atom. The C–O bond length is 1.15 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one C+2.67+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C+2.67+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one C+2.67+ atom. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in an L-shaped geometry to two equivalent Ru3+ atoms. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Ru3+ atom.
DOI: 10.17188/1281425
title: Materials Data on Ag3AsSe3 by Materials Project

description: Ag3AsSe3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are five inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded in a 5-coordinate geometry to five Se2- atoms. There are a spread of Ag–Se bond distances ranging from 2.62–3.26 Å. In the second Ag1+ site, Ag1+ is bonded in a 3-coordinate geometry to four Se2- atoms. There are a spread of Ag–Se bond distances ranging from 2.68–3.17 Å. In the third Ag1+ site, Ag1+ is bonded to four Se2- atoms to form a mixture of distorted edge and corner-sharing AgSe4 tetrahedra. There are a spread of Ag–Se bond distances ranging from 2.69–2.85 Å. In the fourth Ag1+ site, Ag1+ is bonded in a 4-coordinate geometry to four Se2- atoms. There are two shorter (2.72 Å) and two longer (2.99 Å) Ag–Se bond lengths. In the fifth Ag1+ site, Ag1+ is bonded in a 3-coordinate geometry to three Se2- atoms. There are a spread of Ag–Se bond distances ranging from 2.64–2.76 Å. There are three inequivalent As3+ sites. In the first As3+ site, As3+ is bonded in a trigonal non-coplanar geometry to three Se2- atoms. There are one shorter (2.43 Å) and two longer (2.45 Å) As–Se bond lengths. In the second As3+ site, As3+ is bonded in a distorted trigonal non-coplanar geometry to three Se2- atoms. There are two shorter (2.45 Å) and one longer (2.47 Å) As–Se bond lengths. In the third As3+ site, As3+ is bonded in a distorted trigonal non-coplanar geometry to three Se2- atoms. There are two shorter (2.44 Å) and one longer (2.47 Å) As–Se bond lengths. There are six inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 5-coordinate geometry to four Ag1+ and one As3+ atom. In the second Se2- site, Se2- is bonded in a 4-coordinate geometry to three Ag1+ and one As3+ atom. In the third Se2- site, Se2- is bonded in a 6-coordinate geometry to five Ag1+ and one As3+ atom. In the fourth Se2- site, Se2- is bonded in a 5-coordinate geometry to four Ag1+ and one As3+ atom. In the fifth Se2- site, Se2- is bonded in a 7-coordinate geometry to six Ag1+ and one As3+ atom. In the sixth Se2- site, Se2- is bonded to three Ag1+ and one As3+ atom to form distorted corner-sharing SeAg3As trigonal pyramids.
DOI: 10.17188/1281428
title: Materials Data on LuTa6Br13O3 by Materials Project

description: LuTa6O3Br13 crystallizes in the tetragonal I4_122 space group. The structure is three-dimensional. Lu is bonded in a 5-coordinate geometry to three O and two equivalent Br atoms. There are one shorter (2.11 Å) and two longer (2.20 Å) Lu–O bond lengths. Both Lu–Br bond lengths are 2.75 Å. There are three inequivalent Ta sites. In the first Ta site, Ta is bonded to five Br atoms to form distorted corner-sharing TaBr5 square pyramids. There are a spread of Ta–Br bond distances ranging from 2.59–2.82 Å. In the second Ta site, Ta is bonded in a 1-coordinate geometry to one O and four Br atoms. The Ta–O bond length is 2.00 Å. There are a spread of Ta–Br bond distances ranging from 2.61–2.79 Å. In the third Ta site, Ta is bonded in a 2-coordinate geometry to two O and three Br atoms. There are one shorter (2.01 Å) and one longer (2.05 Å) Ta–O bond lengths. There are a spread of Ta–Br bond distances ranging from 2.64–2.82 Å. There are two inequivalent O sites. In the first O site, O is bonded in a distorted T-shaped geometry to one Lu and two Ta atoms. In the second O site, O is bonded in a distorted T-shaped geometry to one Lu and two equivalent Ta atoms. There are eight inequivalent Br sites. In the first Br site, Br is bonded in a 2-coordinate geometry to two Ta atoms. In the second Br site, Br is bonded in a bent 120 degrees geometry to two equivalent Ta atoms. In the third Br site, Br is bonded in a 2-coordinate geometry to two Ta atoms. In the fourth Br site, Br is bonded in an L-shaped geometry to one Lu and one Ta atom. In the fifth Br site, Br is bonded in a 2-coordinate geometry to two equivalent Ta atoms. In the sixth Br site, Br is bonded in a bent 150 degrees geometry to two equivalent Ta atoms. In the seventh Br site, Br is bonded in a 2-coordinate geometry to two Ta atoms. In the eighth Br site, Br is bonded in a 2-coordinate geometry to two Ta atoms.
DOI: 10.17188/1281430
title: Materials Data on Ce3(Si3Pd10)2 by Materials Project

description: Ce3Pd20Si6 crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are three inequivalent Ce sites. In the first Ce site, Ce is bonded in a tetrahedral geometry to four Pd atoms. There are three shorter (2.73 Å) and one longer (2.74 Å) Ce–Pd bond lengths. In the second Ce site, Ce is bonded in a tetrahedral geometry to four Pd atoms. There are one shorter (2.73 Å) and three longer (2.74 Å) Ce–Pd bond lengths. In the third Ce site, Ce is bonded in a body-centered cubic geometry to eight Pd atoms. All Ce–Pd bond lengths are 2.69 Å. There are seven inequivalent Pd sites. In the first Pd site, Pd is bonded in a 2-coordinate geometry to two equivalent Si atoms. Both Pd–Si bond lengths are 2.37 Å. In the second Pd site, Pd is bonded in a 2-coordinate geometry to two Ce and three equivalent Si atoms. All Pd–Si bond lengths are 2.72 Å. In the third Pd site, Pd is bonded in a 2-coordinate geometry to two equivalent Si atoms. Both Pd–Si bond lengths are 2.37 Å. In the fourth Pd site, Pd is bonded in a 2-coordinate geometry to two Ce and three equivalent Si atoms. All Pd–Si bond lengths are 2.72 Å. In the fifth Pd site, Pd is bonded in a 2-coordinate geometry to two Si atoms. Both Pd–Si bond lengths are 2.37 Å. In the sixth Pd site, Pd is bonded in a 2-coordinate geometry to two Ce and three Si atoms. All Pd–Si bond lengths are 2.72 Å. In the seventh Pd site, Pd is bonded in a 2-coordinate geometry to two Ce and three Si atoms. All Pd–Si bond lengths are 2.72 Å. There are two inequivalent Si sites. In the first Si site, Si is bonded in a 9-coordinate geometry to eight Pd atoms. In the second Si site, Si is bonded in a 9-coordinate geometry to eight Pd atoms.
DOI: 10.17188/1281431
title: Materials Data on P2CN3Cl5 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: 10.17188/1281432
title: Materials Data on NaIO4 by Materials Project

description: NaIO4 crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of one NaIO4 cluster. there are two inequivalent Na sites. In the first Na site, Na is bonded in a distorted rectangular see-saw-like geometry to four O atoms. There are a spread of Na–O bond distances ranging from 1.95–2.49 Å. In the second Na site, Na is bonded in a 4-coordinate geometry to four O atoms. There are a spread of Na–O bond distances ranging from 1.99–2.34 Å. There are eight inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to one Na atom. In the second O site, O is bonded in a distorted single-bond geometry to one Na atom. In the third O site, O is bonded in a distorted L-shaped geometry to two Na and one I atom. The O–I bond length is 2.41 Å. In the fourth O site, O is bonded in a distorted single-bond geometry to one I atom. The O–I bond length is 1.61 Å. In the fifth O site, O is bonded in a distorted L-shaped geometry to one Na and one I atom. The O–I bond length is 1.62 Å. In the sixth O site, O is bonded in a 2-coordinate geometry to two Na atoms. In the seventh O site, O is bonded in a water-like geometry to one Na and one I atom. The O–I bond length is 1.44 Å. In the eighth O site, O is bonded in a single-bond geometry to one I atom. The O–I bond length is 1.58 Å. There are two inequivalent I sites. In the first I site, I is bonded in a distorted water-like geometry to two O atoms. In the second I site, I is bonded in a distorted water-like geometry to three O atoms.
DOI: 10.17188/1281433
title: Materials Data on SiO2 by Materials Project

description: SiO2 is Low Tridymite-like structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are seven inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There is three shorter (1.62 Å) and one longer (1.63 Å) Si–O bond length. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There is three shorter (1.62 Å) and one longer (1.63 Å) Si–O bond length. In the third Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There is three shorter (1.62 Å) and one longer (1.63 Å) Si–O bond length. In the fourth Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There is two shorter (1.62 Å) and two longer (1.63 Å) Si–O bond length. In the fifth Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There is two shorter (1.62 Å) and two longer (1.63 Å) Si–O bond length. In the sixth Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There is two shorter (1.62 Å) and two longer (1.63 Å) Si–O bond length. In the seventh Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There is three shorter (1.62 Å) and one longer (1.63 Å) Si–O bond length. There are eighteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Si4+ atoms. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Si4+ atoms. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the ninth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the tenth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the eleventh O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the twelfth O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Si4+ atoms. In the thirteenth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the fourteenth O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Si4+ atoms. In the fifteenth O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Si4+ atoms. In the sixteenth O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Si4+ atoms. In the seventeenth O2- site, O2- is bonded in a linear geometry to two equivalent Si4+ atoms. In the eighteenth O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Si4+ atoms.
DOI: 10.17188/1281434
title: Materials Data on GdAs2Pd3 by Materials Project

description: GdPd3As2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Gd sites. In the first Gd site, Gd is bonded in a 11-coordinate geometry to eleven Pd and six As atoms. There are a spread of Gd–Pd bond distances ranging from 3.15–3.52 Å. There are a spread of Gd–As bond distances ranging from 3.04–3.15 Å. In the second Gd site, Gd is bonded to six Pd and six As atoms to form GdAs6Pd6 cuboctahedra that share edges with four equivalent PdGd4As4Pd4 cuboctahedra and faces with two equivalent GdAs6Pd6 cuboctahedra. There are four shorter (3.06 Å) and two longer (3.09 Å) Gd–Pd bond lengths. There are four shorter (3.10 Å) and two longer (3.11 Å) Gd–As bond lengths. There are five inequivalent Pd sites. In the first Pd site, Pd is bonded in a 12-coordinate geometry to three equivalent Gd, one Pd, and four As atoms. The Pd–Pd bond length is 2.70 Å. There are a spread of Pd–As bond distances ranging from 2.43–2.53 Å. In the second Pd site, Pd is bonded in a 12-coordinate geometry to three Gd, five Pd, and four As atoms. There are a spread of Pd–Pd bond distances ranging from 2.79–2.89 Å. There are two shorter (2.49 Å) and two longer (2.58 Å) Pd–As bond lengths. In the third Pd site, Pd is bonded in a 12-coordinate geometry to three equivalent Gd, five Pd, and four As atoms. There are two shorter (2.86 Å) and two longer (2.88 Å) Pd–Pd bond lengths. There are a spread of Pd–As bond distances ranging from 2.35–2.62 Å. In the fourth Pd site, Pd is bonded in a 12-coordinate geometry to three Gd, five Pd, and four As atoms. There are a spread of Pd–As bond distances ranging from 2.44–2.68 Å. In the fifth Pd site, Pd is bonded to four equivalent Gd, four equivalent Pd, and four As atoms to form distorted PdGd4As4Pd4 cuboctahedra that share edges with four equivalent GdAs6Pd6 cuboctahedra and faces with two equivalent PdGd4As4Pd4 cuboctahedra. There are two shorter (2.40 Å) and two longer (2.67 Å) Pd–As bond lengths. There are three inequivalent As sites. In the first As site, As is bonded in a 9-coordinate geometry to two equivalent Gd and seven Pd atoms. In the second As site, As is bonded in a 9-coordinate geometry to four Gd and five Pd atoms. In the third As site, As is bonded in a 9-coordinate geometry to three Gd and six Pd atoms.
DOI: 10.17188/1281436
title: Materials Data on TcC4IO4 by Materials Project

description: TcI(CO)4 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of thirty-two formaldehyde molecules and four TcI clusters. In each TcI cluster, there are two inequivalent Tc1+ sites. In the first Tc1+ site, Tc1+ is bonded in a 2-coordinate geometry to two I1- atoms. There are one shorter (2.84 Å) and one longer (2.85 Å) Tc–I bond lengths. In the second Tc1+ site, Tc1+ is bonded in a 2-coordinate geometry to two I1- atoms. There are one shorter (2.86 Å) and one longer (2.87 Å) Tc–I bond lengths. There are two inequivalent I1- sites. In the first I1- site, I1- is bonded in a distorted L-shaped geometry to two Tc1+ atoms. In the second I1- site, I1- is bonded in a 2-coordinate geometry to two Tc1+ atoms.
DOI: 10.17188/1281437
title: Materials Data on Te3As2(SF4)3 by Materials Project

description: TeAs2Te2(SF4)3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional and consists of four tellurium molecules and one As2Te2(SF4)3 framework. In the As2Te2(SF4)3 framework, there are two inequivalent As5+ sites. In the first As5+ site, As5+ is bonded in an octahedral geometry to six F1- atoms. There are a spread of As–F bond distances ranging from 1.77–1.79 Å. In the second As5+ site, As5+ is bonded in an octahedral geometry to six F1- atoms. There are a spread of As–F bond distances ranging from 1.76–1.79 Å. There are two inequivalent Te+2.67+ sites. In the first Te+2.67+ site, Te+2.67+ is bonded in a single-bond geometry to one S2- atom. The Te–S bond length is 2.49 Å. In the second Te+2.67+ site, Te+2.67+ is bonded in a single-bond geometry to one S2- atom. The Te–S bond length is 2.50 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted T-shaped geometry to two S2- and one F1- atom. Both S–S bond lengths are 2.03 Å. The S–F bond length is 3.19 Å. In the second S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to one Te+2.67+, one S2-, and two F1- atoms. There are one shorter (2.96 Å) and one longer (3.35 Å) S–F bond lengths. In the third S2- site, S2- is bonded in a 7-coordinate geometry to one Te+2.67+, one S2-, and five F1- atoms. There are a spread of S–F bond distances ranging from 3.18–3.50 Å. There are twelve inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one As5+ and one S2- atom. In the second F1- site, F1- is bonded in a single-bond geometry to one As5+ and one S2- atom. In the third F1- site, F1- is bonded in a single-bond geometry to one As5+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one As5+ atom. In the fifth F1- site, F1- is bonded in a single-bond geometry to one As5+ atom. In the sixth F1- site, F1- is bonded in a single-bond geometry to one As5+ atom. In the seventh F1- site, F1- is bonded in a single-bond geometry to one As5+ and one S2- atom. In the eighth F1- site, F1- is bonded in a single-bond geometry to one As5+ atom. In the ninth F1- site, F1- is bonded in a single-bond geometry to one As5+ and two S2- atoms. In the tenth F1- site, F1- is bonded in a single-bond geometry to one As5+ and two S2- atoms. In the eleventh F1- site, F1- is bonded in a single-bond geometry to one As5+ atom. In the twelfth F1- site, F1- is bonded in a single-bond geometry to one As5+ and one S2- atom.
DOI: 10.6084/m9.figshare.13667705.v1
title: Ribosomal protein database of Enterobacter sp.

description: This work presents the ribosomal protein database of <i>Enterobacter </i>sp.<i> </i>Original data for the work came from the annotated proteome data of the bacterium downloaded from UniProt. Using an in-house MATLAB ribosomal protein database analysis software, the original proteome data file was parsed to extract protein name and amino acid sequence of all ribosomal proteins in the species. The database also includes calculated variables such as number of residues, molecular weight, and nucleotide sequence. Overall, the presented database could serve as a ribosomal protein mass fingerprint for use in microbial identification, or it could be used in fundamental studies seeking to uncover new insights into ribosomal protein biology.
DOI: 10.6084/m9.figshare.13667705
title: Ribosomal protein database of Enterobacter sp.

description: This work presents the ribosomal protein database of <i>Enterobacter </i>sp.<i> </i>Original data for the work came from the annotated proteome data of the bacterium downloaded from UniProt. Using an in-house MATLAB ribosomal protein database analysis software, the original proteome data file was parsed to extract protein name and amino acid sequence of all ribosomal proteins in the species. The database also includes calculated variables such as number of residues, molecular weight, and nucleotide sequence. Overall, the presented database could serve as a ribosomal protein mass fingerprint for use in microbial identification, or it could be used in fundamental studies seeking to uncover new insights into ribosomal protein biology.
DOI: 10.17188/1281440
title: Materials Data on CsCd(NO2)3 by Materials Project

description: CsCd(NO2)3 crystallizes in the trigonal R3 space group. The structure is three-dimensional. Cs1+ is bonded in a distorted q6 geometry to twelve O2- atoms. There are a spread of Cs–O bond distances ranging from 3.24–3.36 Å. Cd2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.49 Å) and three longer (2.78 Å) Cd–O bond lengths. N3+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.25 Å) and one longer (1.27 Å) N–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to two equivalent Cs1+, one Cd2+, and one N3+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Cs1+, one Cd2+, and one N3+ atom.
DOI: 10.17188/1281441
title: Materials Data on Os6C19SO19 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