{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-orthorhombic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "Cmce" } "basis-atom-coordinates" { "source-value" [ [ 0.75 0.780267 0.25 ] [ 0.75 0.219733 0.75 ] [ 0.25 0.219733 0.75 ] [ 0.25 0.780267 0.25 ] [ 0.5 0.119808 0.046886 ] [ 0.5 0.880192 0.953114 ] [ 0 0.880192 0.546886 ] [ 0 0.119808 0.453114 ] [ 0.25 0.280267 0.25 ] [ 0.25 0.719733 0.75 ] [ 0.75 0.719733 0.75 ] [ 0.75 0.280267 0.25 ] [ 0 0.619808 0.046886 ] [ 0 0.380192 0.953114 ] [ 0.5 0.380192 0.546886 ] [ 0.5 0.619808 0.453114 ] [ 0.75 0.965637 0.25 ] [ 0.75 0.034363 0.75 ] [ 0.25 0.034363 0.75 ] [ 0.25 0.965637 0.25 ] [ 0.5 0.180832 0.435528 ] [ 0.5 0.819168 0.564472 ] [ 0 0.819168 0.935528 ] [ 0 0.180832 0.064472 ] [ 0.25 0.465637 0.25 ] [ 0.25 0.534363 0.75 ] [ 0.75 0.534363 0.75 ] [ 0.75 0.465637 0.25 ] [ 0 0.680832 0.435528 ] [ 0 0.319168 0.564472 ] [ 0.5 0.319168 0.935528 ] [ 0.5 0.680832 0.064472 ] [ 0.397114 0.057091 0.420128 ] [ 0.397114 0.942909 0.579872 ] [ 0.897114 0.942909 0.920128 ] [ 0.897114 0.057091 0.079872 ] [ 0.602886 0.942909 0.579872 ] [ 0.602886 0.057091 0.420128 ] [ 0.102886 0.057091 0.079872 ] [ 0.102886 0.942909 0.920128 ] [ 0.897114 0.557091 0.420128 ] [ 0.897114 0.442909 0.579872 ] [ 0.397114 0.442909 0.920128 ] [ 0.397114 0.557091 0.079872 ] [ 0.102886 0.442909 0.579872 ] [ 0.102886 0.557091 0.420128 ] [ 0.602886 0.557091 0.079872 ] [ 0.602886 0.442909 0.920128 ] [ 0.5 0.080933 0.448541 ] [ 0.5 0.919067 0.551459 ] [ 0 0.919067 0.948541 ] [ 0 0.080933 0.051459 ] [ 0 0.580933 0.448541 ] [ 0 0.419067 0.551459 ] [ 0.5 0.419067 0.948541 ] [ 0.5 0.580933 0.051459 ] [ 0.80103 0.894902 0.364665 ] [ 0.80103 0.105098 0.635335 ] [ 0.30103 0.105098 0.864665 ] [ 0.30103 0.894902 0.135335 ] [ 0.19897 0.105098 0.635335 ] [ 0.19897 0.894902 0.364665 ] [ 0.69897 0.894902 0.135335 ] [ 0.69897 0.105098 0.864665 ] [ 0.259624 0.187996 0.421464 ] [ 0.259624 0.812004 0.578536 ] [ 0.759624 0.812004 0.921464 ] [ 0.759624 0.187996 0.078536 ] [ 0.740376 0.812004 0.578536 ] [ 0.740376 0.187996 0.421464 ] [ 0.240376 0.187996 0.078536 ] [ 0.240376 0.812004 0.921464 ] [ 0.209988 0.033964 0.37433 ] [ 0.209988 0.966036 0.62567 ] [ 0.709988 0.966036 0.87433 ] [ 0.709988 0.033964 0.12567 ] [ 0.790012 0.966036 0.62567 ] [ 0.790012 0.033964 0.37433 ] [ 0.290012 0.033964 0.12567 ] [ 0.290012 0.966036 0.87433 ] [ 0 0.801627 0.111491 ] [ 0 0.198373 0.888509 ] [ 0.5 0.198373 0.611491 ] [ 0.5 0.801627 0.388509 ] [ 0.5 0.179847 0.252901 ] [ 0.5 0.820153 0.747099 ] [ 0 0.820153 0.752901 ] [ 0 0.179847 0.247099 ] [ 0 0.970324 0.210289 ] [ 0 0.029676 0.789711 ] [ 0.5 0.029676 0.710289 ] [ 0.5 0.970324 0.289711 ] [ 0 0.780552 0.397788 ] [ 0 0.219448 0.602212 ] [ 0.5 0.219448 0.897788 ] [ 0.5 0.780552 0.102212 ] [ 0.30103 0.394902 0.364665 ] [ 0.30103 0.605098 0.635335 ] [ 0.80103 0.605098 0.864665 ] [ 0.80103 0.394902 0.135335 ] [ 0.69897 0.605098 0.635335 ] [ 0.69897 0.394902 0.364665 ] [ 0.19897 0.394902 0.135335 ] [ 0.19897 0.605098 0.864665 ] [ 0.759624 0.687996 0.421464 ] [ 0.759624 0.312004 0.578536 ] [ 0.259624 0.312004 0.921464 ] [ 0.259624 0.687996 0.078536 ] [ 0.240376 0.312004 0.578536 ] [ 0.240376 0.687996 0.421464 ] [ 0.740376 0.687996 0.078536 ] [ 0.740376 0.312004 0.921464 ] [ 0.709988 0.533964 0.37433 ] [ 0.709988 0.466036 0.62567 ] [ 0.209988 0.466036 0.87433 ] [ 0.209988 0.533964 0.12567 ] [ 0.290012 0.466036 0.62567 ] [ 0.290012 0.533964 0.37433 ] [ 0.790012 0.533964 0.12567 ] [ 0.790012 0.466036 0.87433 ] [ 0.5 0.301627 0.111491 ] [ 0.5 0.698373 0.888509 ] [ 0 0.698373 0.611491 ] [ 0 0.301627 0.388509 ] [ 0 0.679847 0.252901 ] [ 0 0.320153 0.747099 ] [ 0.5 0.320153 0.752901 ] [ 0.5 0.679847 0.247099 ] [ 0.5 0.470324 0.210289 ] [ 0.5 0.529676 0.789711 ] [ 0 0.529676 0.710289 ] [ 0 0.470324 0.289711 ] [ 0.5 0.280552 0.397788 ] [ 0.5 0.719448 0.602212 ] [ 0 0.719448 0.897788 ] [ 0 0.280552 0.102212 ] ] } "species" { "source-value" [ "Sr" "Sr" "Sr" "Sr" "Sr" "Sr" "Sr" "Sr" "Sr" "Sr" "Sr" "Sr" "Sr" "Sr" "Sr" "Sr" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "O" "O" "O" "O" "O" "O" "O" "O" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" ] } "cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "temperature" { "source-value" 0 "source-unit" "K" } "a" { "source-value" 7.95454252 "source-unit" "angstrom" } "b" { "source-value" 20.0547367 "source-unit" "angstrom" } "c" { "source-value" 10.94571737 "source-unit" "angstrom" } }