Published March 2, 2020 | Version v1
Dataset Open

AIRSS data for carbon at 10GPa and the C+N+H+O system at 1GPa

  • 1. Department of Materials Science and Metallurgy, University of Cambridge, UK and Advanced Institute for Materials Research, Tohoku University, Japan

* Contact person

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.

Files

File preview

files_description.md

All files

Files (102.9 MiB)

Name Size
md5:d5c40e9449ed21a25f6af78892b12a45
647 Bytes Preview Download
md5:2583dbc2b953643c269a1963404bdcd5
57.2 MiB Download
md5:7413b66328e534647558bca392947132
5.4 MiB Download
md5:2b2677ca7f6c596d48bc0f745356d6a0
40.3 MiB Download

References

Software
AIRSS software

Software
CASTEP software