cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1684329
title: Materials Data on Al2Zn2S5 by Materials Project

description: Zn2Al2S5 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to four S2- atoms to form ZnS4 tetrahedra that share corners with five ZnS4 tetrahedra and corners with five AlS4 tetrahedra. There are a spread of Zn–S bond distances ranging from 2.30–2.40 Å. In the second Zn2+ site, Zn2+ is bonded to four S2- atoms to form ZnS4 tetrahedra that share corners with three equivalent ZnS4 tetrahedra and corners with six AlS4 tetrahedra. There are a spread of Zn–S bond distances ranging from 2.32–2.41 Å. There are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to four S2- atoms to form AlS4 tetrahedra that share corners with three AlS4 tetrahedra and corners with five ZnS4 tetrahedra. There are a spread of Al–S bond distances ranging from 2.25–2.30 Å. In the second Al3+ site, Al3+ is bonded to four S2- atoms to form AlS4 tetrahedra that share corners with three AlS4 tetrahedra and corners with six ZnS4 tetrahedra. There are a spread of Al–S bond distances ranging from 2.27–2.30 Å. There are five inequivalent S2- sites. In the first S2- site, S2- is bonded to three Zn2+ and one Al3+ atom to form corner-sharing SAlZn3 tetrahedra. In the second S2- site, S2- is bonded in a trigonal non-coplanar geometry to one Zn2+ and two Al3+ atoms. In the third S2- site, S2- is bonded in a trigonal non-coplanar geometry to one Zn2+ and two equivalent Al3+ atoms. In the fourth S2- site, S2- is bonded in a trigonal non-coplanar geometry to two Zn2+ and one Al3+ atom. In the fifth S2- site, S2- is bonded in a trigonal non-coplanar geometry to one Zn2+ and two equivalent Al3+ atoms.
DOI: 10.17632/d9ffb7kkzt.3
title: Transcriptomic Dataset for Network based identification of key Master Regulators for Immunologic Constant of Rejection

description: The goal of this study was to identify molecular alterations governing mechanisms for the immune exclusion phenotype. We developed a network-based approach to identify key transcription factors (TF) associated with poor immunologic anti-tumor activity. Based on the Immunologic Constant of Rejection (ICR) signature, tumors may be classified as immune active (ICR High) or immune silent (ICR Low). We used The Cancer Genome Atlas (TCGA) RNA-seq data of 12 specific cancer types (2,307 samples, 3,674 TFs, and 23,216 target genes) to build gene regulatory networks, determine each TF’s regulon, followed by determination of activity matrix of TFs for all tumor samples, and finally run a fast gene-set enrichment analysis to identify the most important TFs, named Master Regulators (MR), that are unique to ICR Low and ICR High tumors respectively.
DOI: 10.17188/1684330
title: Materials Data on MnV2Fe by Materials Project

description: V2MnFe crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two V2MnFe ribbons oriented in the (0, 1, 0) direction. V is bonded in a linear geometry to one Mn and one Fe atom. The V–Mn bond length is 2.74 Å. The V–Fe bond length is 2.48 Å. Mn is bonded in a linear geometry to two equivalent V atoms. Fe is bonded in a linear geometry to two equivalent V atoms.
DOI: 10.17632/s7nz6hkc5v.1
title: Factors for Renewable Energy Projects of Iran

description: This data are provided by companies that have been named as successful experiments in the field of renewable energy and energy efficiency in Iran including wind power plants, solar power plants, biomass power plants, small hydroelectric power plants and thermal recovery plants. The implementation of surveys and data collection was carried out online through a web-based platform and in-person interviews with some companies to conduct surveys. The questionnaire-based on a 5-point Likert Scale, in which 1 is “strongly disagree” and 5 is “strongly agree”.
DOI: 10.17188/1684331
title: Materials Data on CaTi2PbO6 by Materials Project

description: CaTi2PbO6 crystallizes in the orthorhombic Amm2 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 2.39–2.64 Å. Ti4+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Ti–O bond distances ranging from 1.77–1.99 Å. Pb2+ is bonded in a 10-coordinate geometry to four O2- atoms. There are two shorter (2.41 Å) and two longer (2.50 Å) Pb–O bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Ca2+ and one Ti4+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, two equivalent Ti4+, and one Pb2+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ti4+ and two equivalent Pb2+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ca2+ and two equivalent Ti4+ atoms.
DOI: 10.17188/1684332
title: Materials Data on NaU(B2O5)3 by Materials Project

description: NaU(B2O5)3 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. Na is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Na–O bond distances ranging from 2.44–2.92 Å. U is bonded in a distorted linear geometry to two O atoms. There is one shorter (1.79 Å) and one longer (1.81 Å) U–O bond length. There are six inequivalent B sites. In the first B site, B is bonded in a trigonal planar geometry to three O atoms. There is one shorter (1.37 Å) and two longer (1.38 Å) B–O bond length. In the second B site, B is bonded to four O atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.46–1.49 Å. In the third B site, B is bonded in a trigonal planar geometry to three O atoms. There is two shorter (1.37 Å) and one longer (1.38 Å) B–O bond length. In the fourth B site, B is bonded to four O atoms to form corner-sharing BO4 tetrahedra. There is two shorter (1.47 Å) and two longer (1.48 Å) B–O bond length. In the fifth B site, B is bonded to four O atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.45–1.51 Å. In the sixth B site, B is bonded in a trigonal planar geometry to three O atoms. There is two shorter (1.36 Å) and one longer (1.39 Å) B–O bond length. There are fifteen inequivalent O sites. In the first O site, O is bonded in a bent 120 degrees geometry to two B atoms. In the second O site, O is bonded in a distorted bent 120 degrees geometry to two B atoms. In the third O site, O is bonded in a distorted bent 120 degrees geometry to two B atoms. In the fourth O site, O is bonded in a distorted water-like geometry to two B atoms. In the fifth O site, O is bonded in a distorted trigonal planar geometry to one Na and two B atoms. In the sixth O site, O is bonded in a distorted bent 120 degrees geometry to two B atoms. In the seventh O site, O is bonded in a distorted bent 120 degrees geometry to one Na and two B atoms. In the eighth O site, O is bonded in a distorted bent 120 degrees geometry to one Na and two B atoms. In the ninth O site, O is bonded in a distorted bent 120 degrees geometry to two B atoms. In the tenth O site, O is bonded in a distorted bent 150 degrees geometry to two B atoms. In the eleventh O site, O is bonded in a single-bond geometry to one Na and one B atom. In the twelfth O site, O is bonded in a distorted single-bond geometry to one Na and one U atom. In the thirteenth O site, O is bonded in a single-bond geometry to one U atom. In the fourteenth O site, O is bonded in a single-bond geometry to one Na atom. In the fifteenth O site, O is bonded in a single-bond geometry to one Na atom.
DOI: 10.17632/23ghwhmhpm.1
title: De-identified IPD for "Complete mesogastric excision for locally advanced gastric cancer: short-term outcomes of a randomized clinical trial (NCT01978444)"

description: De-identified individual patient-level data of the clinical trial "Complete mesogastric excision for locally advanced gastric cancer: short-term outcomes of a randomized clinical trial (NCT01978444)". To protect patient privacy, names, birth date, address information, contact information, etc. were removed from the datasets. Language in the IPD: Chinese.
DOI: 10.17188/1684333
title: Materials Data on Li2Fe3NiO8 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: 10.17188/1684334
title: Materials Data on TmNi4Au by Materials Project

description: TmAuNi4 is Hexagonal Laves-derived structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Tm is bonded in a 4-coordinate geometry to twelve equivalent Ni and four equivalent Au atoms. All Tm–Ni bond lengths are 2.88 Å. All Tm–Au bond lengths are 3.00 Å. Ni is bonded to three equivalent Tm, six equivalent Ni, and three equivalent Au atoms to form a mixture of corner, edge, and face-sharing NiTm3Ni6Au3 cuboctahedra. There are three shorter (2.44 Å) and three longer (2.46 Å) Ni–Ni bond lengths. All Ni–Au bond lengths are 2.87 Å. Au is bonded in a 4-coordinate geometry to four equivalent Tm and twelve equivalent Ni atoms.
DOI: 10.17632/zzzx69nd63.1
title: Characterization of hot deformation and microstructure evolution of a new metastable β titanium alloy

description: All data contained in the article titled "Characterization of hot deformation and microstructure evolution of a new metastable β titanium alloy" .
DOI: 10.17632/6x7jrn5fhm.1
title: CMC Thermal Conductivity

description: This is the repository for the Materials and Design paper titled "Reduced-order Models for Microstructure-Sensitive Effective Thermal Conductivity of Woven Ceramic Matrix Composites with Residual Porosity" Files Included: -Homogenized effective thermal conductivity for all microstructures (3125) in k11.mat, k22.mat, and k33.mat -The input principal component scores for all microstructures (3125) can be found in pcs.mat Statistical quantification of microstructures can be accomplished through the PyMKS github page: https://github.com/materialsinnovation/pymks. Further information regarding the GPR model building process can be found in the Mathworks page: https://www.mathworks.com/help/stats/fitrgp.html
DOI: 10.17188/1684338
title: Materials Data on LaPS by Materials Project

description: LaPS crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 9-coordinate geometry to four equivalent P1- and five S2- atoms. There are two shorter (3.28 Å) and two longer (3.35 Å) La–P bond lengths. There are a spread of La–S bond distances ranging from 2.90–3.00 Å. In the second La3+ site, La3+ is bonded in a 9-coordinate geometry to four equivalent P1- and five S2- atoms. There are two shorter (3.01 Å) and two longer (3.26 Å) La–P bond lengths. There are a spread of La–S bond distances ranging from 2.89–2.96 Å. P1- is bonded in a 6-coordinate geometry to four La3+ and two equivalent P1- atoms. There are one shorter (2.24 Å) and one longer (2.27 Å) P–P bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to five La3+ atoms to form a mixture of distorted corner and edge-sharing SLa5 trigonal bipyramids. In the second S2- site, S2- is bonded to five La3+ atoms to form a mixture of distorted corner and edge-sharing SLa5 trigonal bipyramids.
DOI: 10.17188/1684339
title: Materials Data on Eu7(ClF6)2 by Materials Project

description: Eu7(ClF6)2 crystallizes in the hexagonal P-6 space group. The structure is three-dimensional. there are three inequivalent Eu2+ sites. In the first Eu2+ site, Eu2+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are three shorter (2.42 Å) and six longer (2.74 Å) Eu–F bond lengths. In the second Eu2+ site, Eu2+ is bonded in a 9-coordinate geometry to two equivalent Cl1- and seven F1- atoms. Both Eu–Cl bond lengths are 3.13 Å. There are a spread of Eu–F bond distances ranging from 2.46–2.82 Å. In the third Eu2+ site, Eu2+ is bonded in a 9-coordinate geometry to two equivalent Cl1- and seven F1- atoms. Both Eu–Cl bond lengths are 3.17 Å. There are a spread of Eu–F bond distances ranging from 2.50–2.62 Å. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 12-coordinate geometry to six equivalent Eu2+ and nine F1- atoms. There are six shorter (3.30 Å) and three longer (3.43 Å) Cl–F bond lengths. In the second Cl1- site, Cl1- is bonded in a 12-coordinate geometry to six equivalent Eu2+ and six equivalent F1- atoms. All Cl–F bond lengths are 3.24 Å. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded to four Eu2+ and one Cl1- atom to form FEu4Cl tetrahedra that share corners with twelve FEu4Cl tetrahedra, edges with three FEu4Cl2 tetrahedra, and faces with two equivalent FEu4Cl2 tetrahedra. In the second F1- site, F1- is bonded to four Eu2+ and two equivalent Cl1- atoms to form distorted FEu4Cl2 tetrahedra that share corners with twelve FEu4Cl tetrahedra, edges with five FEu4Cl tetrahedra, and faces with two equivalent FEu4Cl2 tetrahedra. In the third F1- site, F1- is bonded to four Eu2+ and two equivalent Cl1- atoms to form a mixture of edge, face, and corner-sharing FEu4Cl2 tetrahedra. In the fourth F1- site, F1- is bonded in a 5-coordinate geometry to five Eu2+ atoms.
DOI: 10.17188/1684340
title: Materials Data on H4CSIN2 by Materials Project

description: (CNH)2H2N2H4S2II crystallizes in the monoclinic C2/c space group. The structure is zero-dimensional and consists of four hydriodic acid molecules, four hydrogen molecules, eight methanimine molecules, and four N2H4S2I clusters. In each N2H4S2I cluster, N+2.50- is bonded in a distorted single-bond geometry to one H1+, one S2-, and one I1- atom. The N–H bond length is 1.04 Å. The N–S bond length is 1.65 Å. The N–I bond length is 2.26 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one S2- atom. The H–S bond length is 1.37 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N+2.50- atom. S2- is bonded in a water-like geometry to one N+2.50- and one H1+ atom. I1- is bonded in a bent 150 degrees geometry to two equivalent N+2.50- atoms.
DOI: 10.17188/1684341
title: Materials Data on PrFeCo4 by Materials Project

description: PrFeCo4 crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Pr is bonded in a 6-coordinate geometry to three equivalent Fe and fifteen Co atoms. All Pr–Fe bond lengths are 2.93 Å. There are three shorter (2.93 Å) and twelve longer (3.21 Å) Pr–Co bond lengths. Fe is bonded to three equivalent Pr and nine Co atoms to form distorted FePr3Co9 cuboctahedra that share corners with twenty-one CoPr3Fe3Co6 cuboctahedra, edges with six equivalent FePr3Co9 cuboctahedra, faces with two equivalent FePr3Co9 cuboctahedra, and faces with twenty-one CoPr3Fe3Co6 cuboctahedra. There are six shorter (2.46 Å) and three longer (2.93 Å) Fe–Co bond lengths. There are two inequivalent Co sites. In the first Co site, Co is bonded to three equivalent Pr, three equivalent Fe, and six equivalent Co atoms to form distorted CoPr3Fe3Co6 cuboctahedra that share corners with nine equivalent FePr3Co9 cuboctahedra, corners with twelve equivalent CoPr4Fe2Co6 cuboctahedra, edges with six equivalent CoPr3Fe3Co6 cuboctahedra, faces with three equivalent FePr3Co9 cuboctahedra, and faces with twenty CoPr3Fe3Co6 cuboctahedra. All Co–Co bond lengths are 2.45 Å. In the second Co site, Co is bonded to four equivalent Pr, two equivalent Fe, and six Co atoms to form CoPr4Fe2Co6 cuboctahedra that share corners with four equivalent FePr3Co9 cuboctahedra, corners with twenty CoPr3Fe3Co6 cuboctahedra, edges with ten equivalent CoPr4Fe2Co6 cuboctahedra, faces with six equivalent FePr3Co9 cuboctahedra, and faces with sixteen CoPr3Fe3Co6 cuboctahedra. There are two shorter (2.51 Å) and two longer (2.56 Å) Co–Co bond lengths.
DOI: 10.17188/1684342
title: Materials Data on K2Nd2Ti3O10 by Materials Project

description: K2Nd2Ti3O10 crystallizes in the orthorhombic Fmm2 space group. The structure is three-dimensional. K1+ is bonded in a 5-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.77–3.14 Å. Nd3+ is bonded in a 12-coordinate geometry to nine O2- atoms. There are a spread of Nd–O bond distances ranging from 2.47–2.77 Å. There are two inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ti–O bond distances ranging from 1.77–2.25 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles are 10°. There are a spread of Ti–O bond distances ranging from 1.89–2.03 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent K1+, two equivalent Nd3+, and two equivalent Ti4+ atoms. In the second O2- site, O2- is bonded in a distorted linear geometry to two equivalent Nd3+ and two equivalent Ti4+ atoms. In the third O2- site, O2- is bonded in a 1-coordinate geometry to three equivalent Nd3+ and two Ti4+ atoms. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to five equivalent K1+ and one Ti4+ atom.
DOI: 10.17632/c67r84psxz.1
title: Identification of New Fisetin Analogs as Kinase Inhibitors: Data on Synthesis and Anti-Skin Cancer Activities Evaluation

description: These data are supplementary raw data generated for the original figures and tables of the Data-In-Brief Article. all data collected were analyzed and only summary figure are included in the original publications. Herein are data that could be exploited to understand details of the experimental results and analyses thereof.
DOI: 10.17188/1684343
title: Materials Data on Co(BMo)2 by Materials Project

description: CoMo2B2 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. Mo2+ is bonded in a 6-coordinate geometry to six equivalent B3- atoms. There are four shorter (2.33 Å) and two longer (2.53 Å) Mo–B bond lengths. Co2+ is bonded in a square co-planar geometry to four equivalent B3- atoms. All Co–B bond lengths are 2.08 Å. B3- is bonded in a 9-coordinate geometry to six equivalent Mo2+, two equivalent Co2+, and one B3- atom. The B–B bond length is 1.87 Å.
DOI: 10.17188/1684344
title: Materials Data on Ti2Be3Zn(SiO4)3 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/t8c2cztfjt.1
title: Supplementary materials for Research letter: Hair Color and Risk of Keratinocyte Carcinoma in US Women and Men

description: Supplementary materials for Research letter: Hair Color and Risk of Keratinocyte Carcinoma in US Women and Men
DOI: 10.17188/1684345
title: Materials Data on Li2AlCoO4 by Materials Project

description: Li2CoAlO4 is Stannite-like structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two equivalent LiO4 tetrahedra, corners with four equivalent CoO4 tetrahedra, corners with four equivalent AlO4 tetrahedra, and an edgeedge with one LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.96–2.04 Å. Co3+ is bonded to four O2- atoms to form CoO4 tetrahedra that share corners with four equivalent AlO4 tetrahedra and corners with eight equivalent LiO4 tetrahedra. There is two shorter (1.87 Å) and two longer (1.90 Å) Co–O bond length. Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with four equivalent CoO4 tetrahedra and corners with eight equivalent LiO4 tetrahedra. All Al–O bond lengths are 1.79 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Li1+, one Co3+, and one Al3+ atom to form a mixture of distorted corner and edge-sharing OLi2AlCo tetrahedra. In the second O2- site, O2- is bonded to two equivalent Li1+, one Co3+, and one Al3+ atom to form corner-sharing OLi2AlCo tetrahedra. In the third O2- site, O2- is bonded to two equivalent Li1+, one Co3+, and one Al3+ atom to form corner-sharing OLi2AlCo tetrahedra.
DOI: 10.17188/1684346
title: Materials Data on Cr2SeN2 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: 10.17188/1684347
title: Materials Data on YbNdMg2 by Materials Project

description: Mg2YbNd is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Mg is bonded in a body-centered cubic geometry to four equivalent Yb and four equivalent Nd atoms. All Mg–Yb bond lengths are 3.39 Å. All Mg–Nd bond lengths are 3.39 Å. Yb is bonded in a body-centered cubic geometry to eight equivalent Mg atoms. Nd is bonded in a body-centered cubic geometry to eight equivalent Mg atoms.
DOI: 10.17188/1684348
title: Materials Data on Fe3Pb(SO7)2 by Materials Project

description: Fe3Pb(SO7)2 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Fe is bonded to six O atoms to form FeO6 octahedra that share corners with four equivalent FeO6 octahedra, corners with two equivalent SO4 tetrahedra, and faces with two equivalent PbO12 cuboctahedra. The corner-sharing octahedral tilt angles are 44°. There are four shorter (1.88 Å) and two longer (2.12 Å) Fe–O bond lengths. Pb is bonded to twelve O atoms to form distorted PbO12 cuboctahedra that share corners with six equivalent SO4 tetrahedra and faces with six equivalent FeO6 octahedra. There are six shorter (2.78 Å) and six longer (2.86 Å) Pb–O bond lengths. S is bonded to four O atoms to form SO4 tetrahedra that share corners with three equivalent PbO12 cuboctahedra and corners with three equivalent FeO6 octahedra. The corner-sharing octahedral tilt angles are 52°. There is one shorter (1.44 Å) and three longer (1.51 Å) S–O bond length. There are three inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one S atom. In the second O site, O is bonded in a distorted bent 120 degrees geometry to one Fe, one Pb, and one S atom. In the third O site, O is bonded in a distorted bent 150 degrees geometry to two equivalent Fe and one Pb atom.
DOI: 10.17188/1684349
title: Materials Data on Cs2NiO2 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/ckn9msc7cv.1
title: Fat & Lean mass & BMD