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

JSON Export

{
  "revision": 2, 
  "id": "341", 
  "created": "2020-05-12T13:53:48.062310+00:00", 
  "metadata": {
    "doi": "10.24435/materialscloud:2020.0026/v1", 
    "status": "published", 
    "title": "AIRSS data for carbon at 10GPa and the C+N+H+O system at 1GPa", 
    "mcid": "2020.0026/v1", 
    "license_addendum": "", 
    "_files": [
      {
        "description": "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.", 
        "key": "C-VII.tgz", 
        "size": 5689998, 
        "checksum": "md5:7413b66328e534647558bca392947132"
      }, 
      {
        "description": "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.", 
        "key": "10GPa-II.tgz", 
        "size": 59979476, 
        "checksum": "md5:2583dbc2b953643c269a1963404bdcd5"
      }, 
      {
        "description": "Set of 124529 structures containing C, H, N and O obtained with Ab Initio Random Structure Searching (AIRSS) performed at 1 GPa.", 
        "key": "CHNO.tgz", 
        "size": 42264712, 
        "checksum": "md5:2b2677ca7f6c596d48bc0f745356d6a0"
      }
    ], 
    "owner": 58, 
    "_oai": {
      "id": "oai:materialscloud.org:341"
    }, 
    "keywords": [
      "DFT", 
      "ab initio random structure searching", 
      "carbon"
    ], 
    "conceptrecid": "340", 
    "is_last": true, 
    "references": [
      {
        "type": "Software", 
        "doi": "", 
        "url": "https://www.mtg.msm.cam.ac.uk/Codes/AIRSS", 
        "comment": "", 
        "citation": "AIRSS software"
      }, 
      {
        "type": "Software", 
        "doi": "", 
        "url": "http://www.castep.org", 
        "comment": "", 
        "citation": "CASTEP software"
      }
    ], 
    "publication_date": "Mar 02, 2020, 00:00:00", 
    "license": "Creative Commons Attribution 4.0 International", 
    "id": "341", 
    "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.", 
    "version": 1, 
    "contributors": [
      {
        "email": "cjp20@cam.ac.uk", 
        "affiliations": [
          "Department of Materials Science and Metallurgy, University of Cambridge, UK and Advanced Institute for Materials Research, Tohoku University, Japan"
        ], 
        "familyname": "Pickard", 
        "givennames": "Chris J."
      }
    ], 
    "edited_by": 98
  }, 
  "updated": "2021-12-07T17:05:08.929355+00:00"
}