Chris J. Pickard^1*

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

* Corresponding authors emails: cjp20@cam.ac.uk

DOI10.24435/materialscloud:2020.0026/v1 [version v1]

Publication date: Mar 02, 2020

How to cite this record

Chris J. Pickard, AIRSS data for carbon at 10GPa and the C+N+H+O system at 1GPa, Materials Cloud Archive 2020.0026/v1 (2020), https://doi.org/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

Files

File name	Size	Description
C-VII.tgz MD5md5:7413b66328e534647558bca392947132	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.
10GPa-II.tgz MD5md5:2583dbc2b953643c269a1963404bdcd5	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.
CHNO.tgz MD5md5:2b2677ca7f6c596d48bc0f745356d6a0	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.

License

Files and data are licensed under the terms of the following license: Creative Commons Attribution 4.0 International.
Metadata, except for email addresses, are licensed under the Creative Commons Attribution Share-Alike 4.0 International license.

External references

Keywords

DFT ab initio random structure searching carbon