cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.6084/m9.figshare.19470599
title: MPF.2021.2.8

description: [Reverting back to v1, please make sure to use an earlier pymatgen version.] <br> This dataset contains the MPF.2021.2.8 data used to train the m3gnet model reported in `https://arxiv.org/abs/2202.02450` <br> I have split the dataset into two pickle files. To load the data, you can use example code as below. <br> ``` import pickle with open('block_0.p', 'rb') as f: data = pickle.load(f) <br> with open('block_1.p', 'rb') as f: data.update(pickle.load(f)) ``` <br> where `data` will be a dictionary with `material_id` as the key and an inner dictionary as the value. <br> The inner dictionary contains the snapshots of this `material_id`, with the following keys. ``` - structure - energy - force - stress - id ``` The `structure` is a list of pymatgen structures. <br> Each id in the `id` list is of format `material_id-calc_id-ionic_step_id`, where `calc_id` is 0 (second) or 1 (first) in the double relaxation process. <br> The `stress` here is the raw output from VASP, meaning that it is really the negative stress using the convention in our paper. Hence to train the model, please multiply stress with -0.1 (kBa to GPa and change sign) <br> The units for energy, force and stress in the data are eV, eV/A, and kBa. Remember to convert the stress to GPa and take the negative sign to work with m3gnet training.
DOI: 10.6084/m9.figshare.20425518.v3
title: Diabetes Datasets, ShanghaiT1DM and ShanghaiT2DM

description: There are two datasets from Chinese diabetes patients, ShanghaiT1DM and ShanghaiT2DM
DOI: 10.6084/m9.figshare.20425518
title: Diabetes Datasets, ShanghaiT1DM and ShanghaiT2DM

description: There are two datasets from Chinese diabetes patients, ShanghaiT1DM and ShanghaiT2DM
DOI: 10.6084/m9.figshare.21200887
title: A PacBio single molecule real-time sequencing-based full-length transcriptome atlas of tree tomato (Solanum betaceum Cav.) and mining of simple sequence repeat markers

description: Table S1. The primers used in this study. Table S2. Functional annotation of tree tomato (<em>Cyphomandra betacea</em> (Cav.) Sendtn.) transcriptome Table S3. Tree tomato (<em>Cyphomandra betacea</em> (Cav.) Sendtn.) transcripts annotated in the non-redundant database Table S4. Tree tomato (<em>Cyphomandra betacea</em> (Cav.) Sendtn.) transcripts annotated in the gene ontology (GO) database Table S5. Tree tomato (<em>Cyphomandra betacea</em> (Cav.) Sendtn.) transcripts annotated in the eukaryotic orthologous groups (KOG) database Table S6. Tree tomato (<em>Cyphomandra betacea</em> (Cav.) Sendtn.) transcripts annotated in the Kyoto encyclopedia of genes and genomes (KEGG) database Table S7. Tree tomato (<em>Cyphomandra betacea</em> (Cav.) Sendtn.) transcripts annotated in the Pfam database Table S8. Tree tomato (<em>Cyphomandra betacea </em>(Cav.) Sendtn.) transcripts annotated in the Swiss-Prot database Table S9. Tree tomato (<em>Cyphomandra betacea</em> (Cav.) Sendtn.) transcripts annotated in the Nt database Table S10. Coding sequences (CDS) of tree tomato (<em>Cyphomandra betacea</em> (Cav.) Sendtn.) Table S11. Transcription factors (TFs) of tree tomato (<em>Cyphomandra betacea</em> (Cav.) Sendtn.) Table S12. Simple sequence repeat (SSR) of tree tomato (<em>Cyphomandra betacea</em> (Cav.) Sendtn.)
DOI: 10.6084/m9.figshare.21200887.v1
title: A PacBio single molecule real-time sequencing-based full-length transcriptome atlas of tree tomato (Solanum betaceum Cav.) and mining of simple sequence repeat markers

description: Table S1. The primers used in this study. Table S2. Functional annotation of tree tomato (<em>Cyphomandra betacea</em> (Cav.) Sendtn.) transcriptome Table S3. Tree tomato (<em>Cyphomandra betacea</em> (Cav.) Sendtn.) transcripts annotated in the non-redundant database Table S4. Tree tomato (<em>Cyphomandra betacea</em> (Cav.) Sendtn.) transcripts annotated in the gene ontology (GO) database Table S5. Tree tomato (<em>Cyphomandra betacea</em> (Cav.) Sendtn.) transcripts annotated in the eukaryotic orthologous groups (KOG) database Table S6. Tree tomato (<em>Cyphomandra betacea</em> (Cav.) Sendtn.) transcripts annotated in the Kyoto encyclopedia of genes and genomes (KEGG) database Table S7. Tree tomato (<em>Cyphomandra betacea</em> (Cav.) Sendtn.) transcripts annotated in the Pfam database Table S8. Tree tomato (<em>Cyphomandra betacea </em>(Cav.) Sendtn.) transcripts annotated in the Swiss-Prot database Table S9. Tree tomato (<em>Cyphomandra betacea</em> (Cav.) Sendtn.) transcripts annotated in the Nt database Table S10. Coding sequences (CDS) of tree tomato (<em>Cyphomandra betacea</em> (Cav.) Sendtn.) Table S11. Transcription factors (TFs) of tree tomato (<em>Cyphomandra betacea</em> (Cav.) Sendtn.) Table S12. Simple sequence repeat (SSR) of tree tomato (<em>Cyphomandra betacea</em> (Cav.) Sendtn.)
DOI: 10.5281/zenodo.7109392
title: Early Christian baptisteries, 3rd-12th centuries: A geocoded dataset

description: This table is an updated, expanded, and geocoded digital version of Sebastian Ristow, Frühchristliche Baptisterien (Münster: Aschendorffsche Verlagsbuchhandlung, 1998). It provides a dataset of 1100+ detailed records of Christian baptisteries from the 3rd until the 12th century. The records are provided with geographic coordinates (at the settlement level, not the building level), construction date range, building orientation, piscina depth, piscina shape, the presence of a ciborium, and other variables. The records' main author is Sebastian Ristow. Under the supervision of David Zbíral, the records have been transferred from the printed book and structured by Hana Hořínková, who also provided most geographic coordinates. Some records have been checked by Sebastian Ristow, who also provided new records not present in the original printed book.
DOI: 10.5281/zenodo.7109391
title: Early Christian baptisteries, 3rd-12th centuries: A geocoded dataset

description: This table is an updated, expanded, and geocoded digital version of Sebastian Ristow, Frühchristliche Baptisterien (Münster: Aschendorffsche Verlagsbuchhandlung, 1998). It provides a dataset of 1100+ detailed records of Christian baptisteries from the 3rd until the 12th century. The records are provided with geographic coordinates (at the settlement level, not the building level), construction date range, building orientation, piscina depth, piscina shape, the presence of a ciborium, and other variables. The records' main author is Sebastian Ristow. Under the supervision of David Zbíral, the records have been transferred from the printed book and structured by Hana Hořínková, who also provided most geographic coordinates. Some records have been checked by Sebastian Ristow, who also provided new records not present in the original printed book.
DOI: 10.6084/m9.figshare.21200917
title: raw data of sealer penetration

description: The excel sheet contains raw data of sealer penetration into the dentinal tubules measured using Confocal LASER scanning electron microscopy. An in-built ruler present in the system gave the values in mm of the sealer penetration which has been tabulated in the excel sheet uploaded.
DOI: 10.6084/m9.figshare.21200917.v1
title: raw data of sealer penetration

description: The excel sheet contains raw data of sealer penetration into the dentinal tubules measured using Confocal LASER scanning electron microscopy. An in-built ruler present in the system gave the values in mm of the sealer penetration which has been tabulated in the excel sheet uploaded.
DOI: 10.5517/ccdc.csd.cc2550gv
title: CCDC 2000816: Experimental Crystal Structure Determination

description: Related Article: Linna Liang, Ye Zhong, Jiamin Chen, Jianguo Zhang, Tonglai Zhang, Zhimin Li|2022|Inorg.Chem.|61|14864|doi:10.1021/acs.inorgchem.2c02479
description: An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.
DOI: 10.5517/ccdc.csd.cc2550ky
title: CCDC 2000819: Experimental Crystal Structure Determination

description: Related Article: Linna Liang, Ye Zhong, Jiamin Chen, Jianguo Zhang, Tonglai Zhang, Zhimin Li|2022|Inorg.Chem.|61|14864|doi:10.1021/acs.inorgchem.2c02479
description: An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.
DOI: 10.5517/ccdc.csd.cc28514n
title: CCDC 2090210: Experimental Crystal Structure Determination

description: Related Article: Linna Liang, Ye Zhong, Jiamin Chen, Jianguo Zhang, Tonglai Zhang, Zhimin Li|2022|Inorg.Chem.|61|14864|doi:10.1021/acs.inorgchem.2c02479
description: An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.
DOI: 10.5517/ccdc.csd.cc290l31
title: CCDC 2115722: Experimental Crystal Structure Determination

description: Related Article: Jacob O. Rothbaum, Alessandro Motta, Yosi Kratish, Tobin J. Marks|2022|J.Am.Chem.Soc.|144|17086|doi:10.1021/jacs.2c06844
description: An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.
DOI: 10.5517/ccdc.csd.cc290l53
title: CCDC 2115724: Experimental Crystal Structure Determination

description: Related Article: Jacob O. Rothbaum, Alessandro Motta, Yosi Kratish, Tobin J. Marks|2022|J.Am.Chem.Soc.|144|17086|doi:10.1021/jacs.2c06844
description: An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.
DOI: 10.5517/ccdc.csd.cc290l86
title: CCDC 2115727: Experimental Crystal Structure Determination

description: Related Article: Jacob O. Rothbaum, Alessandro Motta, Yosi Kratish, Tobin J. Marks|2022|J.Am.Chem.Soc.|144|17086|doi:10.1021/jacs.2c06844
description: An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.
DOI: 10.5517/ccdc.csd.cc290lb8
title: CCDC 2115729: Experimental Crystal Structure Determination

description: Related Article: Jacob O. Rothbaum, Alessandro Motta, Yosi Kratish, Tobin J. Marks|2022|J.Am.Chem.Soc.|144|17086|doi:10.1021/jacs.2c06844
description: An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.
DOI: 10.5517/ccdc.csd.cc290lfc
title: CCDC 2115732: Experimental Crystal Structure Determination

description: Related Article: Jacob O. Rothbaum, Alessandro Motta, Yosi Kratish, Tobin J. Marks|2022|J.Am.Chem.Soc.|144|17086|doi:10.1021/jacs.2c06844
description: An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.
DOI: 10.5517/ccdc.csd.cc290lgd
title: CCDC 2115733: Experimental Crystal Structure Determination

description: Related Article: Jacob O. Rothbaum, Alessandro Motta, Yosi Kratish, Tobin J. Marks|2022|J.Am.Chem.Soc.|144|17086|doi:10.1021/jacs.2c06844
description: An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.
DOI: 10.5517/ccdc.csd.cc290lhf
title: CCDC 2115734: Experimental Crystal Structure Determination

description: Related Article: Jacob O. Rothbaum, Alessandro Motta, Yosi Kratish, Tobin J. Marks|2022|J.Am.Chem.Soc.|144|17086|doi:10.1021/jacs.2c06844
description: An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.
DOI: 10.5517/ccdc.csd.cc290ljg
title: CCDC 2115735: Experimental Crystal Structure Determination

description: Related Article: Jacob O. Rothbaum, Alessandro Motta, Yosi Kratish, Tobin J. Marks|2022|J.Am.Chem.Soc.|144|17086|doi:10.1021/jacs.2c06844
description: An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.
DOI: 10.5517/ccdc.csd.cc290lkh
title: CCDC 2115736: Experimental Crystal Structure Determination

description: Related Article: Jacob O. Rothbaum, Alessandro Motta, Yosi Kratish, Tobin J. Marks|2022|J.Am.Chem.Soc.|144|17086|doi:10.1021/jacs.2c06844
description: An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.
DOI: 10.5517/ccdc.csd.cc29k1yw
title: CCDC 2131558: Experimental Crystal Structure Determination

description: Related Article: Yantao Liu, Keyong Zhu, Jingjing Zhao, Pan Li|2022|Org.Lett.|24|6834|doi:10.1021/acs.orglett.2c02749
description: An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.
DOI: 10.5517/ccdc.csd.cc29m4bf
title: CCDC 2133554: Experimental Crystal Structure Determination

description: Related Article: Qin Li, Aimin Fu, Mengsha Wei, Yang Xiao, Jie Yin, Jianzheng Huang, Xiao-Nian Li, Qingyi Tong, Chunmei Chen, Hucheng Zhu, Yonghui Zhang|2022|Org.Lett.|24|6800|doi:10.1021/acs.orglett.2c02701
description: An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.
DOI: 10.5517/ccdc.csd.cc2b6djh
title: CCDC 2151106: Experimental Crystal Structure Determination

description: Related Article: Hang-Fei Tu, Aliénor Jeandin, Marcos G. Suero|2022|J.Am.Chem.Soc.|144|16737|doi:10.1021/jacs.2c07769
description: An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.
DOI: 10.15151/esrf-es-874802757
title: IBS BAG

description: The IBS BAG includes in this proposal IBS teams and external groups from iRTSV/CEA (Grenoble), CEA-Cadarache (St Paul lez Durance) and IRBA (Brétigny-sur-Orge). We study structure-function relationships of proteins emphasizing in human health, biotechnology and methodology. Most of the projects are a continuation of the MX-2329 proposal and can be grouped in different topics as follows: host-pathogen interaction, new drug targets, fundamental cellular mechanisms, membrane proteins, intrinsically disordered proteins, biotechnological applications and methodology. Some of these projects use integrative approaches (X-ray crystallography, SAXS, NMR (and cryo-EM), together with other biophysical studies) with the aim to fully understand the complexity of the biological macromolecular systems on study. Some teams are dedicated to serial crystallography and its developments, for which the ESRF-EBS has become the perfect tool.
DOI: 10.15151/esrf-es-884300470
title: ITABAG: 3D structures of macromolecules related to human health

description: The ITABAG includes structural biologists from Universities, the National Research Council and Hospital research centres in Italy. The laboratories take advantage of single crystal and small angle X-ray diffraction methods to study the structure-function relationships in various macromolecules. A unifying factor for the vast majority of the macromolecules under study is that they are related to human health, either directly, being human proteins involved in some disease, or indirectly, as proteins expressed by human pathogens and validated as potential pharmacological targets. Other projects investigate basic chemical processes, such as crystal growth, or aim at characterising macromolecules with potential biotechnological applications.
DOI: 10.15151/esrf-es-896410566
title: Earliest fossilized window of sociality recorded from lensoidal to spheroidal microfossils during the Archaean

description: Conditions on the early Earth were hostile with intense UV radiation, but cells still managed to adapt and thrive. The evolution of new metabolic pathways is the obvious route by which cells coped with environmental pressures, however, the social lives of cells were just as important (West et al. 2007). Cooperation and sociality are the well-known mechanisms for dealing with environmental stress and the evolution of complexity (Durand et al. 2016), but how this played out in the earliest prokaryote groups is unknown. A palaeontological angle to this issue is almost entirely unexplored and represents a huge gap in knowledge. We wish to address this gap, by examining the earliest fossilized evidence of sociality in robust lensoidal to spheroidal microbes. This study will document for the first time the “sociobiological aspects” of the unusually large prokaryotes during the Archaean.
DOI: 10.15151/esrf-es-895885921
title: Resolving the crystal-structural enigmas in Na-Super Ionic Conductors (NaSICON) of type A3M2(PO4)3, based on the A = Na, Li and M = Cr, Sc,

description: High ionic mobility in promising solid-state electrolytes of the NaSICON – type family depend of the temperature dependent distribution of alkaline ions over different crystallographic positions within the 3-dimensionally connected channel structure of the material. Ordering phenomena towards low temperature stepwise reduce the symmetry from the highly conduction, rhombohedral R-3c aristo structure towards monoclinic structures (C2/c, Cc, P21/c, P21/n), yet most of the intermediate states are unsolved and transition phenomena not fully understood. Using a combination of in-situ single – crystal and powder X-ray diffraction measurements (200 K &lt;= T &lt;= 600 K), the structural phase transition sequences will be studied on 4 representative compositions. From the obtained data we will be able to develop a general model for structural phase traditions in the NaSICON family of compounds having high potential in modern energy related material science.
DOI: 10.6084/m9.figshare.21200929
title: raw data of sealer penetration

description: The excel sheet contains raw data of sealer penetration into the dentinal tubules measured using Confocal LASER scanning electron microscopy. An in-built ruler present in the system gave the values in mm of the sealer penetration which has been tabulated in the excel sheet uploaded.<br>
DOI: 10.6084/m9.figshare.21200929.v2
title: raw data of sealer penetration

description: The excel sheet contains raw data of sealer penetration into the dentinal tubules measured using Confocal LASER scanning electron microscopy. An in-built ruler present in the system gave the values in mm of the sealer penetration which has been tabulated in the excel sheet uploaded.<br>
DOI: 10.6084/m9.figshare.21200929.v1
title: Book1 (1).xlsx

description: The excel sheet contains raw data of sealer penetration into the dentinal tubules measured using Confocal LASER scanning electron microscopy. An in-built ruler present in the system gave the values in mm of the sealer penetration which has been tabulated in the excel sheet uploaded.<br>
DOI: 10.6084/m9.figshare.14748042
title: Mineral magnetic analyzes of sediment core PS2719-1

description: Measurement data from eleven samples of the 6.55 meter long sediment core PS2719-1 from the Kara Sea shelf near the western entrance of Vilkitsky Strait (Latitude: 77.608000, Longitude: 97.538300) are presented. The data set includes the raw data and corrected results of temperature dependent magnetic susceptibility measurements of bulk sample material and magnetic extracted minerals. Additionally, the data of isothermal remanent magnetization acquisition measurements, hysteresis measurements, and first-order reversal curves is provided. Please see the related publication for measurement settings, the sample information of the vibrating sample magnetometer measurements, and the interpretation of the data. <br>