Data

Fullerene Data Set

Commonwealth Scientific and Industrial Research Organisation
Barnard, Amanda ; Opletal, George
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ctx_ver=Z39.88-2004&rft_val_fmt=info%3Aofi%2Ffmt%3Akev%3Amtx%3Adc&rfr_id=info%3Asid%2FANDS&rft_id=info:doi10.25919/dxd2-d239&rft.title=Fullerene Data Set&rft.identifier=https://doi.org/10.25919/dxd2-d239&rft.publisher=Commonwealth Scientific and Industrial Research Organisation&rft.description=This is a set of 7461 fullerene FINAL CONFIGURATIONS, for use in data driven studies. These structures have been optimized (fully relaxed) using Density Functional Tight Binding. \n\nAll files are in XYZ format and the naming convention links each configuration to a row in the feature spreadsheet. Details of the features are outlined in the Supporting Files.&rft.creator=Barnard, Amanda &rft.creator=Opletal, George &rft.date=2023&rft.edition=v1&rft_rights=Creative Commons Attribution 4.0 International Licence https://creativecommons.org/licenses/by/4.0/&rft_rights=Data is accessible online and may be reused in accordance with licence conditions&rft_rights=All Rights (including copyright) CSIRO, Australian National University 2023.&rft_subject=fullerene&rft_subject=DFT&rft_subject=configurations&rft_subject=features&rft_subject=structures&rft_subject=xyz&rft_subject=Inorganic materials (incl. nanomaterials)&rft_subject=Macromolecular and materials chemistry&rft_subject=CHEMICAL SCIENCES&rft_subject=Theory and design of materials&rft_subject=Theoretical and computational chemistry not elsewhere classified&rft_subject=Theoretical and computational chemistry&rft_subject=Nanotechnology not elsewhere classified&rft_subject=Nanotechnology&rft_subject=ENGINEERING&rft_subject=Applications in physical sciences&rft_subject=Applied computing&rft_subject=INFORMATION AND COMPUTING SCIENCES&rft_subject=Artificial intelligence not elsewhere classified&rft_subject=Artificial intelligence&rft_subject=Data mining and knowledge discovery&rft_subject=Data management and data science&rft_subject=Condensed matter physics not elsewhere classified&rft_subject=Condensed matter physics&rft_subject=PHYSICAL SCIENCES&rft.type=dataset&rft.language=English Access the data
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Creative Commons Attribution 4.0 International Licence
https://creativecommons.org/licenses/by/4.0/

Data is accessible online and may be reused in accordance with licence conditions

All Rights (including copyright) CSIRO, Australian National University 2023.

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Brief description

This is a set of 7461 fullerene FINAL CONFIGURATIONS, for use in data driven studies. These structures have been optimized (fully relaxed) using Density Functional Tight Binding.

All files are in XYZ format and the naming convention links each configuration to a row in the feature spreadsheet. Details of the features are outlined in the Supporting Files.

Available: 2023-06-01

Subjects
Applications in Physical Sciences | Applied Computing | Artificial Intelligence | Artificial Intelligence Not Elsewhere Classified | Chemical Sciences | Condensed Matter Physics | Condensed Matter Physics Not Elsewhere Classified | DFT | Data Management and Data Science | Data Mining and Knowledge Discovery | Engineering | Information and Computing Sciences | Inorganic Materials (Incl. Nanomaterials) | Macromolecular and Materials Chemistry | Nanotechnology | Nanotechnology Not Elsewhere Classified | Physical Sciences | Theoretical and Computational Chemistry | Theoretical and Computational Chemistry Not Elsewhere Classified | Theory and Design of Materials | configurations | features | fullerene | structures | xyz |

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