cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.5517/cc11jxwc
title: CCDC 969583: Experimental Crystal Structure Determination

description: Related Article: David B. Hobart Junior, Michael A.G. Berg, Joseph S. Merola|2014|Inorg.Chim.Acta|423a|21|doi:10.1016/j.ica.2014.07.024
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/cc11jxxd
title: CCDC 969584: Experimental Crystal Structure Determination

description: Related Article: David B. Hobart Junior, Michael A.G. Berg, Joseph S. Merola|2014|Inorg.Chim.Acta|423a|21|doi:10.1016/j.ica.2014.07.024
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/cc11jxyf
title: CCDC 969585: Experimental Crystal Structure Determination

description: Related Article: David B. Hobart Junior, Michael A.G. Berg, Joseph S. Merola|2014|Inorg.Chim.Acta|423a|21|doi:10.1016/j.ica.2014.07.024
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: 10.13140/rg.2.2.24859.37927
title: Appendix: Summary analysis of G20 Nationally Determined Contributions (NDCs) and Biennial Transparency Reports (BTRs) Appendix to 'Clean In' and 'Dirty Out': Evidence based guidelines for industrial decarbonization investment in a challenging global political environment
DOI: 10.5517/cc10lzl5
title: CCDC 941767: Experimental Crystal Structure Determination

description: Related Article: Qing-Xiang Liu, Yue Bi, Xiao-Jun Zhao, Zhi-Xiang Zhao, Jian-Hua Wang, Xiu-Guang Wang|2014|CrystEngComm|16|1950|doi:10.1039/C3CE40957K
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/cc10lzn7
title: CCDC 941769: Experimental Crystal Structure Determination

description: Related Article: Qing-Xiang Liu, Yue Bi, Xiao-Jun Zhao, Zhi-Xiang Zhao, Jian-Hua Wang, Xiu-Guang Wang|2014|CrystEngComm|16|1950|doi:10.1039/C3CE40957K
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/cc10lzq9
title: CCDC 941771: Experimental Crystal Structure Determination

description: Related Article: Qing-Xiang Liu, Yue Bi, Xiao-Jun Zhao, Zhi-Xiang Zhao, Jian-Hua Wang, Xiu-Guang Wang|2014|CrystEngComm|16|1950|doi:10.1039/C3CE40957K
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/cc10lzrb
title: CCDC 941772: Experimental Crystal Structure Determination

description: Related Article: Qing-Xiang Liu, Yue Bi, Xiao-Jun Zhao, Zhi-Xiang Zhao, Jian-Hua Wang, Xiu-Guang Wang|2014|CrystEngComm|16|1950|doi:10.1039/C3CE40957K
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: 10.5281/zenodo.17160492
title: Hard carbon structures from experiment-constrained simulations

description: These hard carbon atomic structures, in extended XYZ format, have been generated using a melt-graphitization-quench molecular augmented dynamics (MAD) [1] protocol using a Gaussian approximation potential (GAP) for carbon [2] from experimental X-ray diffraction patterns. HC_10648 and HC_1728 contain four hard carbon samples: bacterial cellulose, TEMPO-oxidized cellulose nanofibrils, Whatman filter paper, and a commercial hard carbon reference with a simulation box of 10648 and 1728 atoms respectively. Simulation details and characterization of structural properties will follow in a scientific paper.

Starting from HC_1728 structures, sodiated structures are generated with grand canonical Monte Carlo simulations coupled to a CNa delta-GAP potential [3]. The final sodiated structures of the hard carbon samples for chemical potentials of -1.00, -1.24 and -1.50 are in the HC_1728_sodiated file.
DOI: 10.5281/zenodo.17415518
title: Hard carbon structures from experiment-constrained simulations

description: These hard carbon atomic structures, in extended XYZ format, have been generated using a melt-graphitization-quench molecular augmented dynamics (MAD) [1] protocol using a Gaussian approximation potential (GAP) for carbon [2] from experimental X-ray diffraction patterns. HC_10648 and HC_1728 contain four hard carbon samples: bacterial cellulose, TEMPO-oxidized cellulose nanofibrils, Whatman filter paper, and a commercial hard carbon reference with a simulation box of 10648 and 1728 atoms respectively. Simulation details and characterization of structural properties will follow in a scientific paper.

Starting from HC_1728 structures, sodiated structures are generated with grand canonical Monte Carlo simulations coupled to a CNa delta-GAP potential [3]. The final sodiated structures of the hard carbon samples for chemical potentials of -1.00, -1.24 and -1.50 are in the HC_1728_sodiated file.
DOI: 10.5517/cc11jy0j
title: CCDC 969587: Experimental Crystal Structure Determination

description: Related Article: Shugo Hisamatsu, Hyuma Masu, Masahiro Takahashi, Keiki Kishikawa, Shigeo Kohmoto|2015|Cryst.Growth Des.|15|2291|doi:10.1021/acs.cgd.5b00081
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/cc11jy1k
title: CCDC 969588: Experimental Crystal Structure Determination

description: Related Article: Shugo Hisamatsu, Hyuma Masu, Masahiro Takahashi, Keiki Kishikawa, Shigeo Kohmoto|2015|Cryst.Growth Des.|15|2291|doi:10.1021/acs.cgd.5b00081
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/cc11jy3m
title: CCDC 969590: Experimental Crystal Structure Determination

description: Related Article: Yong-Sheng Yang, Min Liu, Yu-Ping Yang, Qiong-Hua Jin, Zhong-Feng Li, Xiao-Nan Xue, Zi-Jie Zhang, Wen-Jie Zheng|2015|Polyhedron|93|66|doi:10.1016/j.poly.2015.03.025
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/cc11jy5p
title: CCDC 969592: Experimental Crystal Structure Determination

description: Related Article: Yong-Sheng Yang, Min Liu, Yu-Ping Yang, Qiong-Hua Jin, Zhong-Feng Li, Xiao-Nan Xue, Zi-Jie Zhang, Wen-Jie Zheng|2015|Polyhedron|93|66|doi:10.1016/j.poly.2015.03.025
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/cc11jy6q
title: CCDC 969593: Experimental Crystal Structure Determination

description: Related Article: Yong-Sheng Yang, Min Liu, Yu-Ping Yang, Qiong-Hua Jin, Zhong-Feng Li, Xiao-Nan Xue, Zi-Jie Zhang, Wen-Jie Zheng|2015|Polyhedron|93|66|doi:10.1016/j.poly.2015.03.025
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/cc11jy7r
title: CCDC 969594: Experimental Crystal Structure Determination

description: Related Article: Yong-Sheng Yang, Min Liu, Yu-Ping Yang, Qiong-Hua Jin, Zhong-Feng Li, Xiao-Nan Xue, Zi-Jie Zhang, Wen-Jie Zheng|2015|Polyhedron|93|66|doi:10.1016/j.poly.2015.03.025
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/cc11jy8s
title: CCDC 969595: Experimental Crystal Structure Determination

description: Related Article: Yong-Sheng Yang, Min Liu, Yu-Ping Yang, Qiong-Hua Jin, Zhong-Feng Li, Xiao-Nan Xue, Zi-Jie Zhang, Wen-Jie Zheng|2015|Polyhedron|93|66|doi:10.1016/j.poly.2015.03.025
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/cc11jy9t
title: CCDC 969596: Experimental Crystal Structure Determination

description: Related Article: Yong-Sheng Yang, Min Liu, Yu-Ping Yang, Qiong-Hua Jin, Zhong-Feng Li, Xiao-Nan Xue, Zi-Jie Zhang, Wen-Jie Zheng|2015|Polyhedron|93|66|doi:10.1016/j.poly.2015.03.025
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: 10.13140/rg.2.2.15133.83688
title: Shiny App: R package Download Analytics
DOI: 10.5517/cc11jycw
title: CCDC 969598: Experimental Crystal Structure Determination

description: Related Article: Y. Ruchun, Z. Hui, C. BanPeng|2013|Acta Crystallogr.,Sect.E:Struct.Rep.Online|69|o1749|doi:10.1107/S1600536813029851
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/cc11jyh0
title: CCDC 969602: Experimental Crystal Structure Determination

description: Related Article: Zhihua Zhang|2016|Synth.React.Inorg.,Met.-Org.,Nano-Met.Chem.|46|95|doi:10.1080/15533174.2014.900641
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.cc11jyfy
title: CCDC 969600: Experimental Crystal Structure Determination

description: Related Article: Tongqing Sun, Yu Zhang, Pai Shan, Zichang Zhang, Shaolin Chen, Yongfa Kong, Jingjun Xu|2014|Plos One|9|e100922|doi:10.1371/journal.pone.0100922
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/cc11jyj1
title: CCDC 969603: Experimental Crystal Structure Determination

description: Related Article: Yoshiyuki Mizuhata, Koji Inamura, Norihiro Tokitoh|2014|Can.J.Chem.|92|441|doi:10.1139/cjc-2013-0501
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/cc11jyk2
title: CCDC 969604: Experimental Crystal Structure Determination

description: Related Article: Yoshiyuki Mizuhata, Koji Inamura, Norihiro Tokitoh|2014|Can.J.Chem.|92|441|doi:10.1139/cjc-2013-0501
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/cc11jyl3
title: CCDC 969605: Experimental Crystal Structure Determination

description: Related Article: Yoshiyuki Mizuhata, Koji Inamura, Norihiro Tokitoh|2014|Can.J.Chem.|92|441|doi:10.1139/cjc-2013-0501
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/cc11jym4
title: CCDC 969606: Experimental Crystal Structure Determination

description: Related Article: Yoshiyuki Mizuhata, Koji Inamura, Norihiro Tokitoh|2014|Can.J.Chem.|92|441|doi:10.1139/cjc-2013-0501
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/cc11jyn5
title: CCDC 969607: Experimental Crystal Structure Determination

description: Related Article: Michael R. Gau, Clifton R. Hamilton, Michael J. Zdilla|2014|Chem.Commun.|50|7780|doi:10.1039/C4CC02872D
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/cc11jyp6
title: CCDC 969608: Experimental Crystal Structure Determination

description: Related Article: Michael R. Gau, Clifton R. Hamilton, Michael J. Zdilla|2014|Chem.Commun.|50|7780|doi:10.1039/C4CC02872D
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/cc11jyq7
title: CCDC 969609: Experimental Crystal Structure Determination

description: Related Article: Zun-qi Liu, Kazuya Kubo, Shin-ichiro Noro, Tomoyuki Akutagawa, and Takayoshi Nakamura|2014|Cryst.Growth Des.|14|537|doi:10.1021/cg4013262
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/cc11jyr8
title: CCDC 969610: Experimental Crystal Structure Determination

description: Related Article: Zun-qi Liu, Kazuya Kubo, Shin-ichiro Noro, Tomoyuki Akutagawa, and Takayoshi Nakamura|2014|Cryst.Growth Des.|14|537|doi:10.1021/cg4013262
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/cc11jys9
title: CCDC 969611: Experimental Crystal Structure Determination

description: Related Article: Zun-qi Liu, Kazuya Kubo, Shin-ichiro Noro, Tomoyuki Akutagawa, and Takayoshi Nakamura|2014|Cryst.Growth Des.|14|537|doi:10.1021/cg4013262
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: 10.13140/rg.2.2.28670.29769
title: International Solar Energy Society (ISES) Professional Membership - Leading the Transition to a Renewable Energy World
DOI: 10.5517/cc11jytb
title: CCDC 969612: Experimental Crystal Structure Determination

description: Related Article: Zun-qi Liu, Kazuya Kubo, Shin-ichiro Noro, Tomoyuki Akutagawa, and Takayoshi Nakamura|2014|Cryst.Growth Des.|14|537|doi:10.1021/cg4013262
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/cc11jyvc
title: CCDC 969613: Experimental Crystal Structure Determination

description: Related Article: Zun-qi Liu, Kazuya Kubo, Shin-ichiro Noro, Tomoyuki Akutagawa, and Takayoshi Nakamura|2014|Cryst.Growth Des.|14|537|doi:10.1021/cg4013262
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: 10.13140/rg.2.2.22378.84165/2
title: Appendix code lists 2025-07-10
DOI: 10.5517/cc11jywd
title: CCDC 969614: Experimental Crystal Structure Determination

description: Related Article: Zun-qi Liu, Kazuya Kubo, Shin-ichiro Noro, Tomoyuki Akutagawa, and Takayoshi Nakamura|2014|Cryst.Growth Des.|14|537|doi:10.1021/cg4013262
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/cc11jyyg
title: CCDC 969616: Experimental Crystal Structure Determination

description: Related Article: Ping Lan, Martin G. Banwell, Jas S. Ward, and Anthony C. Willis|2014|Org.Lett.|16|228|doi:10.1021/ol403220t
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/cc11jyzh
title: CCDC 969617: Experimental Crystal Structure Determination

description: Related Article: Ping Lan, Martin G. Banwell, Jas S. Ward, and Anthony C. Willis|2014|Org.Lett.|16|228|doi:10.1021/ol403220t
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/cc11jz0k
title: CCDC 969618: Experimental Crystal Structure Determination

description: Related Article: Ping Lan, Martin G. Banwell, Jas S. Ward, and Anthony C. Willis|2014|Org.Lett.|16|228|doi:10.1021/ol403220t
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/cc11jz1l
title: CCDC 969619: Experimental Crystal Structure Determination

description: Related Article: Venkata Subbaiah Sadu, Harendra Nath Roy, Pitchaiah Arigala, In-Taek Hwang, Kee-In Lee|2014|Bull.Korean Chem.Soc.|35|1605|doi:10.5012/bkcs.2014.35.6.1605
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.