ICAR Research Data Repository for Knowledge Management
Fullerene Data Set
CSIRO RDS Repository
View Archive Info| Field | Value | |
| Title |
Fullerene Data Set
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| Creator |
Amanda Barnard
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| Subject |
Inorganic materials (incl. nanomaterials)
Data mining and knowledge discovery Condensed matter physics not elsewhere classified Nanotechnology not elsewhere classified Theory and design of materials Artificial intelligence not elsewhere classified Applications in physical sciences Theoretical and computational chemistry not elsewhere classified |
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| 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. |
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| Publisher |
CSIRO
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| Contributor |
George Opletal
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| Date |
2023-06-01
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| Type |
—
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| Format |
—
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| Identifier |
csiro:59022
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| Language |
—
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| Coverage |
—
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| Rights |
—
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