AIRSS data for carbon at 10GPa and the C+N+H+O system at 1GPa
- Department of Materials Science and Metallurgy, University of Cambridge, UK and Advanced Institute for Materials Research, Tohoku University, Japan
DOI10.24435/materialscloud:2020.0026/v1 (version v1, submitted on 02 March 2020)
How to cite this entry
Chris J. Pickard, AIRSS data for carbon at 10GPa and the C+N+H+O system at 1GPa, Materials Cloud Archive (2020), doi: 10.24435/materialscloud:2020.0026/v1.
Description
Ab initio random structure searching (AIRSS) has been performed for carbon at 10GPa, a pressure at which diamond is expected to be the thermodynamic ground state. A small (~10K structures) and larger (~100K structures) set are provided. To demonstrate a search in a ternary composition space ~100K AIRSS structures for the C+N+H+O system are provided. All structures are generated at random using the buildcell tool of the AIRSS suite, and relaxed to a nearby local minimum in the DFT-PBE total energy using the CASTEP code. Computational details are provided in the REM block of the .res structure files.
Materials Cloud sections using this data
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Files
| File name | Size | Description |
|---|---|---|
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C-VII.tgz
MD5MD5: 7413b66328e534647558bca392947132
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5.4 MiB | Set of 11370 carbon structures obtained with Ab Initio Random Structure Searching (AIRSS). The search has been performed at 10 GPa for a range of cell sizes up to 24 atoms. |
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10GPa-II.tgz
MD5MD5: 2583dbc2b953643c269a1963404bdcd5
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57.2 MiB | Set of 101529 carbon structures obtained with Ab Initio Random Structure Searching (AIRSS). The search has been performed at 10 GPa for a range of cell sizes up to 24 atoms. |
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CHNO.tgz
MD5MD5: 2b2677ca7f6c596d48bc0f745356d6a0
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40.3 MiB | Set of 124529 structures containing C, H, N and O obtained with Ab Initio Random Structure Searching (AIRSS) performed at 1 GPa. |
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Version history
02 March 2020 [This version]