cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1194666
title: Materials Data on Ba7Al13 by Materials Project

description: Ba7Al13 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. there are four inequivalent Ba sites. In the first Ba site, Ba is bonded in a 12-coordinate geometry to twelve Al atoms. There are three shorter (3.53 Å) and nine longer (3.54 Å) Ba–Al bond lengths. In the second Ba site, Ba is bonded in a 4-coordinate geometry to ten Al atoms. There are three shorter (3.50 Å) and seven longer (3.56 Å) Ba–Al bond lengths. In the third Ba site, Ba is bonded in a 12-coordinate geometry to twelve Al atoms. There are a spread of Ba–Al bond distances ranging from 3.50–3.59 Å. In the fourth Ba site, Ba is bonded in a 6-coordinate geometry to six equivalent Al atoms. All Ba–Al bond lengths are 3.89 Å. There are four inequivalent Al sites. In the first Al site, Al is bonded to six Ba and six Al atoms to form a mixture of distorted corner, edge, and face-sharing AlBa6Al6 cuboctahedra. There are four shorter (3.03 Å) and two longer (3.16 Å) Al–Al bond lengths. In the second Al site, Al is bonded in a 9-coordinate geometry to five Ba and four Al atoms. There are a spread of Al–Al bond distances ranging from 2.72–2.92 Å. In the third Al site, Al is bonded in a 9-coordinate geometry to six Ba and six Al atoms. In the fourth Al site, Al is bonded in a 10-coordinate geometry to seven Ba and three equivalent Al atoms.
DOI: 10.17188/1194667
title: Materials Data on NdNi(BO2)5 by Materials Project

description: NdNi(BO2)5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Nd3+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Nd–O bond distances ranging from 2.33–2.90 Å. Ni2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ni–O bond distances ranging from 2.06–2.39 Å. There are five inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.37–1.39 Å. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.35–1.40 Å. In the third B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.47–1.51 Å. In the fourth B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.46–1.51 Å. In the fifth B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.47–1.51 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one Nd3+, two equivalent Ni2+, and one B3+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Nd3+, one Ni2+, and two B3+ atoms. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one Nd3+ and two B3+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Nd3+ and two B3+ atoms. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Nd3+ and two B3+ atoms. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ni2+ and two B3+ atoms. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Nd3+, one Ni2+, and two B3+ atoms. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to one Ni2+ and two B3+ atoms. In the ninth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Nd3+ and two B3+ atoms. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Nd3+ and one B3+ atom.
DOI: 10.17188/1194728
title: Materials Data on Al2(MoO4)3 by Materials Project

description: Al2(MoO4)3 crystallizes in the orthorhombic Pbcn space group. The structure is three-dimensional. there are two inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with four equivalent AlO6 octahedra. The corner-sharing octahedra tilt angles range from 10–32°. All Mo–O bond lengths are 1.79 Å. In the second Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with four equivalent AlO6 octahedra. The corner-sharing octahedra tilt angles range from 7–37°. All Mo–O bond lengths are 1.79 Å. Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with six MoO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.89–1.93 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo6+ and one Al3+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo6+ and one Al3+ atom. In the third O2- site, O2- is bonded in a linear geometry to one Mo6+ and one Al3+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo6+ and one Al3+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo6+ and one Al3+ atom. In the sixth O2- site, O2- is bonded in a linear geometry to one Mo6+ and one Al3+ atom.
DOI: 10.17188/1194729
title: Materials Data on P2W2O11 by Materials Project

description: W2O3(PO4)2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent W6+ sites. In the first W6+ site, W6+ is bonded to six O2- atoms to form WO6 octahedra that share a cornercorner with one WO6 octahedra and corners with four PO4 tetrahedra. The corner-sharing octahedral tilt angles are 34°. There are a spread of W–O bond distances ranging from 1.73–2.15 Å. In the second W6+ site, W6+ is bonded to six O2- atoms to form WO6 octahedra that share a cornercorner with one WO6 octahedra and corners with four PO4 tetrahedra. The corner-sharing octahedral tilt angles are 34°. There are a spread of W–O bond distances ranging from 1.73–2.16 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four WO6 octahedra. The corner-sharing octahedra tilt angles range from 2–40°. There are a spread of P–O bond distances ranging from 1.52–1.55 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four WO6 octahedra. The corner-sharing octahedra tilt angles range from 32–38°. There are a spread of P–O bond distances ranging from 1.51–1.56 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to two W6+ atoms. In the second O2- site, O2- is bonded in a single-bond geometry to one W6+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one W6+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one W6+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a linear geometry to one W6+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one W6+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to one W6+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one W6+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one W6+ and one P5+ atom.
DOI: 10.17188/1194736
title: Materials Data on TiAl by Materials Project

description: TiAl is Tetraauricupride structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Ti is bonded to four equivalent Ti and eight equivalent Al atoms to form TiTi4Al8 cuboctahedra that share corners with twelve equivalent TiTi4Al8 cuboctahedra, edges with eight equivalent TiTi4Al8 cuboctahedra, edges with sixteen equivalent AlTi8Al4 cuboctahedra, faces with eight equivalent AlTi8Al4 cuboctahedra, and faces with ten equivalent TiTi4Al8 cuboctahedra. All Ti–Ti bond lengths are 2.82 Å. All Ti–Al bond lengths are 2.85 Å. Al is bonded to eight equivalent Ti and four equivalent Al atoms to form AlTi8Al4 cuboctahedra that share corners with twelve equivalent AlTi8Al4 cuboctahedra, edges with eight equivalent AlTi8Al4 cuboctahedra, edges with sixteen equivalent TiTi4Al8 cuboctahedra, faces with eight equivalent TiTi4Al8 cuboctahedra, and faces with ten equivalent AlTi8Al4 cuboctahedra. All Al–Al bond lengths are 2.82 Å.
DOI: 10.17188/1194741
title: Materials Data on Ca3Fe2(SiO4)3 by Materials Project

description: Ca3Fe2Si3O12 crystallizes in the cubic Ia-3d space group. The structure is three-dimensional. Ca2+ is bonded in a distorted body-centered cubic geometry to eight equivalent O2- atoms. There are four shorter (2.38 Å) and four longer (2.53 Å) Ca–O bond lengths. Fe3+ is bonded to six equivalent O2- atoms to form FeO6 octahedra that share corners with six equivalent SiO4 tetrahedra. All Fe–O bond lengths are 2.05 Å. Si4+ is bonded to four equivalent O2- atoms to form SiO4 tetrahedra that share corners with four equivalent FeO6 octahedra. The corner-sharing octahedral tilt angles are 47°. All Si–O bond lengths are 1.66 Å. O2- is bonded in a 4-coordinate geometry to two equivalent Ca2+, one Fe3+, and one Si4+ atom.
DOI: 10.17188/1194746
title: Materials Data on P3N5 by Materials Project

description: P3N5 crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. there are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to five N3- atoms to form PN5 square pyramids that share corners with four equivalent PN5 square pyramids, corners with two equivalent PN4 tetrahedra, and edges with two equivalent PN5 square pyramids. There is one shorter (1.72 Å) and four longer (1.75 Å) P–N bond length. In the second P5+ site, P5+ is bonded to four N3- atoms to form PN4 tetrahedra that share corners with four equivalent PN5 square pyramids and corners with two equivalent PN4 tetrahedra. There is two shorter (1.58 Å) and two longer (1.68 Å) P–N bond length. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted trigonal planar geometry to three equivalent P5+ atoms. In the second N3- site, N3- is bonded in a distorted trigonal planar geometry to three P5+ atoms. In the third N3- site, N3- is bonded in a bent 120 degrees geometry to two equivalent P5+ atoms.
DOI: 10.17188/1194755
title: Materials Data on ErCu by Materials Project

description: ErCu is Tetraauricupride structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Er is bonded in a body-centered cubic geometry to eight equivalent Cu atoms. All Er–Cu bond lengths are 2.97 Å. Cu is bonded in a body-centered cubic geometry to eight equivalent Er atoms.
DOI: 10.25919/f1as-rc43
title: North-West Shelf ROMS ocean model - his files (2013)

description: Hourly output of the NWS ROMS ocean model. Used to study circulation and marine heatwave developement in the Pilbara region.
DOI: 10.17188/1194764
title: Materials Data on TmGa2 by Materials Project

description: TmGa2 crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Tm is bonded in a 10-coordinate geometry to ten equivalent Ga atoms. There are a spread of Tm–Ga bond distances ranging from 3.07–3.10 Å. Ga is bonded in a 10-coordinate geometry to five equivalent Tm and four equivalent Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.57–2.75 Å.
DOI: 10.17188/1194773
title: Materials Data on NdMo5O8 (SG:14) 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: 10.17188/1194783
title: Materials Data on SrTe by Materials Project

description: SrTe is Halite, Rock Salt structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Sr2+ is bonded to six equivalent Te2- atoms to form a mixture of corner and edge-sharing SrTe6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Sr–Te bond lengths are 3.36 Å. Te2- is bonded to six equivalent Sr2+ atoms to form a mixture of corner and edge-sharing TeSr6 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1194793
title: Materials Data on PuO2 by Materials Project

description: PuO2 is Fluorite structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Pu4+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. All Pu–O bond lengths are 2.33 Å. O2- is bonded to four equivalent Pu4+ atoms to form a mixture of edge and corner-sharing OPu4 tetrahedra.
DOI: 10.17188/1194794
title: Materials Data on FeSb4C6(O3F11)2 by Materials Project

description: Fe(CO)6(Sb2F11)2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of twelve formaldehyde molecules, two iron molecules, and four Sb2F11 clusters. In each Sb2F11 cluster, there are two inequivalent Sb+1.75+ sites. In the first Sb+1.75+ site, Sb+1.75+ is bonded to six F1- atoms to form corner-sharing SbF6 octahedra. The corner-sharing octahedral tilt angles are 34°. There are a spread of Sb–F bond distances ranging from 1.89–2.06 Å. In the second Sb+1.75+ site, Sb+1.75+ is bonded to six F1- atoms to form corner-sharing SbF6 octahedra. The corner-sharing octahedral tilt angles are 34°. There are a spread of Sb–F bond distances ranging from 1.89–2.11 Å. There are eleven inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Sb+1.75+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one Sb+1.75+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one Sb+1.75+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one Sb+1.75+ atom. In the fifth F1- site, F1- is bonded in a bent 150 degrees geometry to two Sb+1.75+ atoms. In the sixth F1- site, F1- is bonded in a single-bond geometry to one Sb+1.75+ atom. In the seventh F1- site, F1- is bonded in a single-bond geometry to one Sb+1.75+ atom. In the eighth F1- site, F1- is bonded in a single-bond geometry to one Sb+1.75+ atom. In the ninth F1- site, F1- is bonded in a single-bond geometry to one Sb+1.75+ atom. In the tenth F1- site, F1- is bonded in a single-bond geometry to one Sb+1.75+ atom. In the eleventh F1- site, F1- is bonded in a single-bond geometry to one Sb+1.75+ atom.
DOI: 10.17632/z55zytpy3p.1
title: The origin of post-spreading magmatism in the South China Sea and surrounding area

description: Table S1 Chemical and isotopic compositions for the South China Sea seamount lavas Table S2 Major and trace element contents and He isotope compositions for the South China Sea seamount glass Table S3 Major element compositions of melt inclusion in olivine from the South China Sea seamount lavas Table S4 Major and trace element compositions of olivines analyzed by EPMA (wt. %) and LA-ICP-MS (ppm) Table S5 Chemical compositions of spinel inclusions and their host olivines analyzed and calculated Al-in-ol-sp temperatures and log(fO2) FMQ. Table S6 U-Th-Pb isotopic ratios and ages, Hf isotopes of zircons Table S7 Compositions of International standards
DOI: 10.17188/1194803
title: Materials Data on Li2O by Materials Project

description: Li2O is Fluorite structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Li1+ is bonded to four equivalent O2- atoms to form a mixture of corner and edge-sharing LiO4 tetrahedra. All Li–O bond lengths are 2.02 Å. O2- is bonded in a body-centered cubic geometry to eight equivalent Li1+ atoms.
DOI: 10.17188/1194812
title: Materials Data on TiAg by Materials Project

description: TiAg is Tetraauricupride structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Ti is bonded to four equivalent Ti and eight equivalent Ag atoms to form TiTi4Ag8 cuboctahedra that share corners with twelve equivalent TiTi4Ag8 cuboctahedra, edges with eight equivalent TiTi4Ag8 cuboctahedra, edges with sixteen equivalent AgTi8Ag4 cuboctahedra, faces with eight equivalent AgTi8Ag4 cuboctahedra, and faces with ten equivalent TiTi4Ag8 cuboctahedra. All Ti–Ti bond lengths are 2.89 Å. All Ti–Ag bond lengths are 2.92 Å. Ag is bonded to eight equivalent Ti and four equivalent Ag atoms to form AgTi8Ag4 cuboctahedra that share corners with twelve equivalent AgTi8Ag4 cuboctahedra, edges with eight equivalent AgTi8Ag4 cuboctahedra, edges with sixteen equivalent TiTi4Ag8 cuboctahedra, faces with eight equivalent TiTi4Ag8 cuboctahedra, and faces with ten equivalent AgTi8Ag4 cuboctahedra. All Ag–Ag bond lengths are 2.89 Å.
DOI: 10.5281/zenodo.4477193
title: Clinical variant databases

description: Overview of all included and excluded databases for clinical variant annotation in cancer with the help of open-access databases. Databases and web links were last accessed on January 28, 2021.
DOI: 10.5281/zenodo.4477192
title: Clinical variant databases

description: Overview of all included and excluded databases for clinical variant annotation in cancer with the help of open-access databases. Databases and web links were last accessed on January 28, 2021.
DOI: 10.17188/1194844
title: Materials Data on Na2Co(Si2O5)2 (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: 10.17188/1194846
title: Materials Data on NbRh by Materials Project

description: NbRh is Tetraauricupride structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Nb is bonded to eight equivalent Rh atoms to form a mixture of distorted face, edge, and corner-sharing NbRh8 cuboctahedra. All Nb–Rh bond lengths are 2.81 Å. Rh is bonded to eight equivalent Nb atoms to form a mixture of distorted face, edge, and corner-sharing RhNb8 cuboctahedra.
DOI: 10.17188/1194851
title: Materials Data on Sm4Mo4O11 (SG:55) 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: 10.17632/kcg8b5xs73.1
title: A Computational Framework of Host-Based Drug Repositioning for Broad-Spectrum Antivirals against RNA Viruses. Li et al

description: These data are part of the Supplemental Items associated with the manuscript entitled "A Computational Framework of Host-Based Drug Repositioning for Broad-Spectrum Antivirals against RNA Viruses". These files include Table S1-S5 and Table S16.
DOI: 10.17188/1194857
title: Materials Data on CoMoO4 (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: 10.17632/ftgb68n5zn.2
title: Malnutrition in Parkinson's Disease patients

description: From 2020-10 we performed a system review and meta-analysis, to illustrate the prevalence of malnutrition/malnutrition risk in Parkinson's disease patients. This dataset provides the data extraced from the articles we had included into our study. If you want to use it, please contact the corresponding author Prof. Yu, for permission. His email is yuk1997@sina.com.
DOI: 10.17188/1194859
title: Materials Data on SrNi2(PO4)2 (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: 10.17632/g4xkckycph.1
title: Data from: Phylogenomic relationships of bioluminescent elateroids define the “lampyrid clade” with clicking Sinopyrophoridae as its earliest member

description: File: 1_aaCOGs_and_ntCOGs_aligned_filtered_unmasked.tar.gz Description: The 4 221 aligned aaCOGs and the corresponding codon-based nucleotide sequence alignments before applying alignment masking with ALISCORE an other steps. File: 2_aaCOGs_and_ntCOGs_unaligned_unfiltered.tar.gz Description: The 4 222 amino-acid COGs and the corresponding nucleotide COGs as they resulted from the orthology assignment step. File: 3_AA_supermatrices.tar.gz Description: All inferred amino-acid supermatrices and the corresponding partition files. File: 4_NT_supermatrices.tar.gz Description: All inferred nucleotide supermatrices and the corresponding partition files.
DOI: 10.17632/rnfn3vhg63.1
title: Proteomic Investigation Reveals Dominant Alterations of Neutrophil Degranulation and mRNA Translation Pathways in COVID-19 Patients. Bankar et. al.

description: This dataset comprises of supplementary files for the comprehensive proteomics-based investigation of nasopharyngeal swab samples from COVID-19 patients. The table S1 shows the clinical characteristics of COVID-19 patients, Related to Figure 1. The table S8 shows the refined list of transitions prepared using skyline software for MRM assay of clinical marker proteins, Related to Figure 3. The table S10 is related to the in-silico docking, showing the list of FDA approved drug and details of drug binding to the target proteins detected using mass-spectrometry analysis, Related to Figure 5.
DOI: 10.17632/88rjtx7ypp.1
title: The Probabilistic Land Use/Land Cover Suitability

description: The Probabilistic Land Use/Land Cover Suitability Assessment Using ECOC-SVM
DOI: 10.17188/1194869
title: Materials Data on Cu3As by Materials Project

description: Cu3As crystallizes in the cubic I-43d space group. The structure is three-dimensional. Cu1+ is bonded in a distorted trigonal non-coplanar geometry to three equivalent As3- atoms. There are a spread of Cu–As bond distances ranging from 2.43–2.60 Å. As3- is bonded in a distorted q6 geometry to nine equivalent Cu1+ atoms.