{
  "title" "Equilibrium crystal structure and energy for BHO in AFLOW crystal prototype ABC2_cP96_218_i_i_2i v000"
  "extended-id" "EquilibriumCrystalStructure_ABC2_cP96_218_i_i_2i_BHO__TE_534415799921_000"
  "test-driver" "EquilibriumCrystalStructure__TD_457028483760_001"
  "species" ["B" "H" "O"]
  "developer" ["4ad03136-ed7f-4316-b586-1e94ccceb311"
               "360c0aed-48ce-45f6-ba13-337f12a531e8"
               "4d62befd-21c4-42b8-a472-86132e6591f3"
               "c4d2afd1-647e-4347-ae94-5e4772c16883"]
  "description" "Computes the equilibrium crystal structure and energy for BHO in AFLOW crystal prototype ABC2_cP96_218_i_i_2i at zero temperature and applied stress by performing symmetry-constrained relaxation. The parameters (representing cell and internal degrees of freedom) allowed to vary during the relaxation are: a, x1, y1, z1, x2, y2, z2, x3, y3, z3, x4, y4, z4. The initial guess for these parameters is:\n8.9668, 0.78309535, 0.9183749, 0.30745395, 0.069549268, 0.88977017, 0.3334457, 0.91925349, 0.8319786, 0.29979828, 0.67817679, 0.85471131, 0.42651928, obtained from http://aflowlib.duke.edu/AFLOWDATA/ICSD_WEB/CUB/B1H1O2_ICSD_34639/CONTCAR.relax.vasp, the relaxed structure corresponding to Aflowlib Unique IDentifier aflow:440be245f965c2cd\n"
  "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" "TE_534415799921_000a"
    }
   ]
  "disclaimer" "Computer generated"
  "contributor-id" "4ad03136-ed7f-4316-b586-1e94ccceb311"
  "maintainer-id" "4ad03136-ed7f-4316-b586-1e94ccceb311"
  "kim-api-version" "2.3"
  "publication-year" "2023"
  "executables" ["runner"]
  "domain" "openkim.org"
  "matching-models" ["standard-models"]
}