{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-rhombohedral-crystal-npt" "instance-id" 1 "space-group" { "source-value" "R-3" } "basis-atom-coordinates" { "source-value" [ [ 0.666667 0.333333 0.833333 ] [ 0.333333 0.666667 0.166667 ] [ 0 1 0.5 ] [ 0 0 0 ] [ 0.666667 0.333333 0.333333 ] [ 0.333333 0.666667 0.666667 ] [ 0.016171 0.714235 0.077477 ] [ 0.698065 0.983829 0.077477 ] [ 0.714235 0.698065 0.922523 ] [ 0.301935 0.016171 0.922523 ] [ 0.983829 0.285765 0.922523 ] [ 0.285765 0.301935 0.077477 ] [ 0.682837 0.047569 0.410811 ] [ 0.364731 0.317163 0.410811 ] [ 0.380902 0.031398 0.255856 ] [ 0.968602 0.349504 0.255856 ] [ 0.650496 0.619098 0.255856 ] [ 0.952431 0.635269 0.410811 ] [ 0.349504 0.380902 0.744144 ] [ 0.031398 0.650496 0.744144 ] [ 0.047569 0.364731 0.589189 ] [ 0.635269 0.682837 0.589189 ] [ 0.317163 0.952431 0.589189 ] [ 0.619098 0.968602 0.744144 ] ] } "species" { "source-value" [ "Ca" "Ca" "Ca" "Pt" "Pt" "Pt" "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" 5.43103822 "source-unit" "angstrom" } "alpha" { "source-value" 90 "source-unit" "degree" } }