{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-orthorhombic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "Pcmn" } "basis-atom-coordinates" { "source-value" [ [ 0.579816 0.75 0.055753 ] [ 0.079816 0.25 0.444247 ] [ 0.420184 0.25 0.944247 ] [ 0.920184 0.75 0.555753 ] [ 0.443131 0.847243 0.910676 ] [ 0.943131 0.152757 0.589324 ] [ 0.556869 0.347243 0.089324 ] [ 0.056869 0.652757 0.410676 ] [ 0.556869 0.152757 0.089324 ] [ 0.056869 0.847243 0.410676 ] [ 0.443131 0.652757 0.910676 ] [ 0.943131 0.347243 0.589324 ] [ 0.416729 0.75 0.179887 ] [ 0.916729 0.25 0.320113 ] [ 0.583271 0.25 0.820113 ] [ 0.083271 0.75 0.679887 ] [ 0.876303 0.75 0.101937 ] [ 0.376303 0.25 0.398063 ] [ 0.123697 0.25 0.898063 ] [ 0.623697 0.75 0.601937 ] [ 0.168145 0.922266 0.918648 ] [ 0.668145 0.077734 0.581352 ] [ 0.831855 0.422266 0.081352 ] [ 0.331855 0.577734 0.418648 ] [ 0.831855 0.077734 0.081352 ] [ 0.331855 0.922266 0.418648 ] [ 0.168145 0.577734 0.918648 ] [ 0.668145 0.422266 0.581352 ] [ 0.611149 0.938392 0.824032 ] [ 0.111149 0.061608 0.675968 ] [ 0.388851 0.438392 0.175968 ] [ 0.888851 0.561608 0.324032 ] [ 0.388851 0.061608 0.175968 ] [ 0.888851 0.938392 0.324032 ] [ 0.611149 0.561608 0.824032 ] [ 0.111149 0.438392 0.675968 ] [ 0.408062 0.75 0.861199 ] [ 0.908062 0.25 0.638801 ] [ 0.591938 0.25 0.138801 ] [ 0.091938 0.75 0.361199 ] [ 0.540237 0.846232 0.005437 ] [ 0.040237 0.153768 0.494563 ] [ 0.459763 0.346232 0.994563 ] [ 0.959763 0.653768 0.505437 ] [ 0.459763 0.153768 0.994563 ] [ 0.959763 0.846232 0.505437 ] [ 0.540237 0.653768 0.005437 ] [ 0.040237 0.346232 0.494563 ] ] } "species" { "source-value" [ "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" ] } "cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "temperature" { "source-value" 0 "source-unit" "K" } "a" { "source-value" 7.01646211 "source-unit" "angstrom" } "b" { "source-value" 14.31017164 "source-unit" "angstrom" } "c" { "source-value" 15.2462306 "source-unit" "angstrom" } }