{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-monoclinic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "C2/c" } "basis-atom-coordinates" { "source-value" [ [ 0.6408 0.979894 0.405829 ] [ 0.851072 0.138577 0.326043 ] [ 0.152654 0.167631 0.913208 ] [ 0.148928 0.861423 0.673957 ] [ 0.847346 0.832369 0.086792 ] [ 0.847346 0.167631 0.586792 ] [ 0.152654 0.832369 0.413208 ] [ 0.851072 0.861423 0.826043 ] [ 0.3592 0.020106 0.594171 ] [ 0.6408 0.020106 0.905829 ] [ 0.3592 0.979894 0.094171 ] [ 0.148928 0.138577 0.173957 ] [ 0.1408 0.479894 0.405829 ] [ 0.351072 0.638577 0.326043 ] [ 0.652654 0.667631 0.913208 ] [ 0.648928 0.361423 0.673957 ] [ 0.347346 0.332369 0.086792 ] [ 0.347346 0.667631 0.586792 ] [ 0.652654 0.332369 0.413208 ] [ 0.351072 0.361423 0.826043 ] [ 0.8592 0.520106 0.594171 ] [ 0.1408 0.520106 0.905829 ] [ 0.8592 0.479894 0.094171 ] [ 0.648928 0.638577 0.173957 ] [ 0.253237 0.857968 0.579245 ] [ 0.746763 0.142032 0.420755 ] [ 0.253237 0.142032 0.079245 ] [ 0.746763 0.857968 0.920755 ] [ 0.753237 0.357968 0.579245 ] [ 0.246763 0.642032 0.420755 ] [ 0.753237 0.642032 0.079245 ] [ 0.246763 0.357968 0.920755 ] [ 0 0.976624 0.25 ] [ 0.759098 0.122233 0.772224 ] [ 0.759098 0.877767 0.272224 ] [ 0 0.36041 0.75 ] [ 0.771117 0.892847 0.592283 ] [ 0.041105 0.340255 0.018057 ] [ 0 0.697225 0.75 ] [ 0.958895 0.340255 0.481943 ] [ 0 0.63959 0.25 ] [ 0.228883 0.892847 0.907717 ] [ 0 0.302775 0.25 ] [ 0.771117 0.107153 0.092283 ] [ 0.240902 0.122233 0.727776 ] [ 0 0 0 ] [ 0 0.023376 0.75 ] [ 0.958895 0.659745 0.981943 ] [ 0.228883 0.107153 0.407717 ] [ 0.041105 0.659745 0.518057 ] [ 0.240902 0.877767 0.227776 ] [ 0 0 0.5 ] [ 0.5 0.476624 0.25 ] [ 0.259098 0.622233 0.772224 ] [ 0.259098 0.377767 0.272224 ] [ 0.5 0.86041 0.75 ] [ 0.271117 0.392847 0.592283 ] [ 0.541105 0.840255 0.018057 ] [ 0.5 0.197225 0.75 ] [ 0.458895 0.840255 0.481943 ] [ 0.5 0.13959 0.25 ] [ 0.728883 0.392847 0.907717 ] [ 0.5 0.802775 0.25 ] [ 0.271117 0.607153 0.092283 ] [ 0.740902 0.622233 0.727776 ] [ 0.5 0.5 0 ] [ 0.5 0.523376 0.75 ] [ 0.458895 0.159745 0.981943 ] [ 0.728883 0.607153 0.407717 ] [ 0.541105 0.159745 0.518057 ] [ 0.740902 0.377767 0.227776 ] [ 0.5 0.5 0.5 ] ] } "species" { "source-value" [ "La" "La" "La" "La" "La" "La" "La" "La" "La" "La" "La" "La" "La" "La" "La" "La" "La" "La" "La" "La" "La" "La" "La" "La" "C" "C" "C" "C" "C" "C" "C" "C" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" ] } "cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "temperature" { "source-value" 0 "source-unit" "K" } "a" { "source-value" 14.3978134884 "source-unit" "angstrom" } "b" { "source-value" 10.9877450769 "source-unit" "angstrom" } "c" { "source-value" 14.6895011725 "source-unit" "angstrom" } "beta" { "source-value" 106.800070793 "source-unit" "degree" } }