{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-monoclinic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "C2/m" } "basis-atom-coordinates" { "source-value" [ [ 0.854257 0.5 0.438573 ] [ 0.145743 0.5 0.561427 ] [ 0.354257 0 0.438573 ] [ 0.645743 0 0.561427 ] [ 0.786648 0.5 0.072522 ] [ 0.213352 0.5 0.927478 ] [ 0.954867 0 0.346645 ] [ 0.045133 0 0.653355 ] [ 0.286648 0 0.072522 ] [ 0.713352 0 0.927478 ] [ 0.454867 0.5 0.346645 ] [ 0.545133 0.5 0.653355 ] [ 0.247645 0 0.708059 ] [ 0.752355 0 0.291941 ] [ 0.917907 0.5 0.131234 ] [ 0.082093 0.5 0.868766 ] [ 0.087648 0 0.32845 ] [ 0.912352 0 0.67155 ] [ 0.747645 0.5 0.708059 ] [ 0.252355 0.5 0.291941 ] [ 0.417907 0 0.131234 ] [ 0.582093 0 0.868766 ] [ 0.587648 0.5 0.32845 ] [ 0.412352 0.5 0.67155 ] ] } "species" { "source-value" [ "Ti" "Ti" "Ti" "Ti" "Cu" "Cu" "Cu" "Cu" "Cu" "Cu" "Cu" "Cu" "Te" "Te" "Te" "Te" "Te" "Te" "Te" "Te" "Te" "Te" "Te" "Te" ] } "cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "temperature" { "source-value" 0 "source-unit" "K" } "a" { "source-value" 19.9566609636 "source-unit" "angstrom" } "b" { "source-value" 4.0076300426 "source-unit" "angstrom" } "c" { "source-value" 7.16149161543 "source-unit" "angstrom" } "beta" { "source-value" 96.5130866426 "source-unit" "degree" } }