{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-orthorhombic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "F2dd" } "basis-atom-coordinates" { "source-value" [ [ 0.998975 0.75 0.25 ] [ 0.248975 0.5 0.5 ] [ 0.498975 0.75 0.75 ] [ 0.748975 0.5 0 ] [ 0.498975 0.25 0.25 ] [ 0.748975 0 0.5 ] [ 0.998975 0.25 0.75 ] [ 0.248975 0 0 ] [ 0.813852 0.195424 0.019364 ] [ 0.063852 0.445424 0.230636 ] [ 0.063852 0.054576 0.269364 ] [ 0.313852 0.804576 0.480636 ] [ 0.313852 0.195424 0.519364 ] [ 0.563852 0.445424 0.730636 ] [ 0.563852 0.054576 0.769364 ] [ 0.813852 0.804576 0.980636 ] [ 0.313852 0.695424 0.019364 ] [ 0.563852 0.945424 0.230636 ] [ 0.563852 0.554576 0.269364 ] [ 0.813852 0.304576 0.480636 ] [ 0.813852 0.695424 0.519364 ] [ 0.063852 0.945424 0.730636 ] [ 0.063852 0.554576 0.769364 ] [ 0.313852 0.304576 0.980636 ] [ 0.869714 0.793666 0.441166 ] [ 0.481721 0.626311 0.041861 ] [ 0.266014 0.759674 0.122515 ] [ 0.016014 0.509674 0.127485 ] [ 0.119714 0.956334 0.191166 ] [ 0.731721 0.876311 0.208139 ] [ 0.731721 0.623689 0.291861 ] [ 0.119714 0.543666 0.308834 ] [ 0.016014 0.990326 0.372515 ] [ 0.266014 0.740326 0.377485 ] [ 0.481721 0.873689 0.458139 ] [ 0.869714 0.706334 0.058834 ] [ 0.369714 0.793666 0.941166 ] [ 0.981721 0.626311 0.541861 ] [ 0.766014 0.759674 0.622515 ] [ 0.516014 0.509674 0.627485 ] [ 0.619714 0.956334 0.691166 ] [ 0.231721 0.876311 0.708139 ] [ 0.231721 0.623689 0.791861 ] [ 0.619714 0.543666 0.808834 ] [ 0.516014 0.990326 0.872515 ] [ 0.766014 0.740326 0.877485 ] [ 0.981721 0.873689 0.958139 ] [ 0.369714 0.706334 0.558834 ] [ 0.369714 0.293666 0.441166 ] [ 0.981721 0.126311 0.041861 ] [ 0.766014 0.259674 0.122515 ] [ 0.516014 0.009674 0.127485 ] [ 0.619714 0.456334 0.191166 ] [ 0.231721 0.376311 0.208139 ] [ 0.231721 0.123689 0.291861 ] [ 0.619714 0.043666 0.308834 ] [ 0.516014 0.490326 0.372515 ] [ 0.766014 0.240326 0.377485 ] [ 0.981721 0.373689 0.458139 ] [ 0.369714 0.206334 0.058834 ] [ 0.869714 0.293666 0.941166 ] [ 0.481721 0.126311 0.541861 ] [ 0.266014 0.259674 0.622515 ] [ 0.016014 0.009674 0.627485 ] [ 0.119714 0.456334 0.691166 ] [ 0.731721 0.376311 0.708139 ] [ 0.731721 0.123689 0.791861 ] [ 0.119714 0.043666 0.808834 ] [ 0.016014 0.490326 0.872515 ] [ 0.266014 0.240326 0.877485 ] [ 0.481721 0.373689 0.958139 ] [ 0.869714 0.206334 0.558834 ] ] } "species" { "source-value" [ "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" ] } "cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "temperature" { "source-value" 0 "source-unit" "K" } "a" { "source-value" 7.34497624 "source-unit" "angstrom" } "b" { "source-value" 11.41138622 "source-unit" "angstrom" } "c" { "source-value" 12.26092156 "source-unit" "angstrom" } }