{
 "contributor-id" "4ad03136-ed7f-4316-b586-1e94ccceb311"
 "data-method" "computation"
 "description" "Ca in AFLOW crystal prototype A_tI2_139_a. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0}"
 "content-origin" "Found in the aflow.org repository using the AFLUX search API. Downloaded from http://aflowlib.duke.edu/AFLOWDATA/ICSD_WEB/BCT/Ca7.8856_ICSD_163532/CONTCAR.relax.vasp and processed with aflow command-line utility version 3.2.13 w/private patch from D. Hicks. Access date: 2023-3-25. Aflowlib Unique IDentifier: aflow:85a842009f54f411."
 "domain" "openkim.org"
 "implementer" [
   "4ad03136-ed7f-4316-b586-1e94ccceb311"
   "360c0aed-48ce-45f6-ba13-337f12a531e8"
   "4d62befd-21c4-42b8-a472-86132e6591f3"
   "c4d2afd1-647e-4347-ae94-5e4772c16883"
   ]
 "maintainer-id" "4ad03136-ed7f-4316-b586-1e94ccceb311"
 "properties" [
   "tag:staff@noreply.openkim.org,2023-02-21:property/binding-energy-crystal" 
   "tag:staff@noreply.openkim.org,2023-02-21:property/crystal-structure-npt"
   ]
 "publication-year" "2023"
 "short-id" "RD_538803198199_000"
 "source-citations" [
    {
      "title" "AFLOWLIB.ORG: A distributed materials properties repository from high-throughput ab initio calculations"
      "journal" "Computational Materials Science"
      "volume" "58"
      "pages" "227-235"
      "year" "2012"
      "issn" "0927-0256"
      "doi" "https://doi.org/10.1016/j.commatsci.2012.02.002"
      "url" "https://www.sciencedirect.com/science/article/pii/S0927025612000687"
      "author" "Stefano Curtarolo and Wahyu Setyawan and Shidong Wang and Junkai Xue and Kesong Yang and Richard H. Taylor and Lance J. Nelson and Gus L.W. Hart and Stefano Sanvito and Marco Buongiorno-Nardelli and Natalio Mingo and Ohad Levy"
      "keywords" "High-throughput, Combinatorial materials science, Ab initio, AFLOW, Materials genome initiative"
      "abstract" "Empirical databases of crystal structures and thermodynamic properties are fundamental tools for materials research. Recent rapid proliferation of computational data on materials properties presents the possibility to complement and extend the databases where the experimental data is lacking or difficult to obtain. Enhanced repositories that integrate both computational and empirical approaches open novel opportunities for structure discovery and optimization, including uncovering of unsuspected compounds, metastable structures and correlations between various characteristics. The practical realization of these opportunities depends on a systematic compilation and classification of the generated data in addition to an accessible interface for the materials science community. In this paper we present an extensive repository, aflowlib.org, comprising phase-diagrams, electronic structure and magnetic properties, generated by the high-throughput framework AFLOW. This continuously updated compilation currently contains over 150,000 thermodynamic entries for alloys, covering the entire composition range of more than 650 binary systems, 13,000 electronic structure analyses of inorganic compounds, and 50,000 entries for novel potential magnetic and spintronics systems. The repository is available for the scientific community on the website of the materials research consortium, aflowlib.org."
      "recordtype" "article"
      "recordkey" "RD_538803198199_000a"
    }
   ]
 "species" ["Ca"]
}