{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-orthorhombic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "Ccmm" } "basis-atom-coordinates" { "source-value" [ [ 0 0.642908 0.25 ] [ 0 0.357092 0.75 ] [ 0.5 0.142908 0.25 ] [ 0.5 0.857092 0.75 ] [ 0 0 0.5 ] [ 0 0 0 ] [ 0.5 0.5 0.5 ] [ 0.5 0.5 0 ] [ 0.742056 0.964086 0.75 ] [ 0.257944 0.035914 0.25 ] [ 0.742056 0.035914 0.25 ] [ 0.257944 0.964086 0.75 ] [ 0 0.254605 0.935078 ] [ 0 0.745395 0.435078 ] [ 0 0.745395 0.064922 ] [ 0 0.254605 0.564922 ] [ 0.242056 0.464086 0.75 ] [ 0.757944 0.535914 0.25 ] [ 0.242056 0.535914 0.25 ] [ 0.757944 0.464086 0.75 ] [ 0.5 0.754605 0.935078 ] [ 0.5 0.245395 0.435078 ] [ 0.5 0.245395 0.064922 ] [ 0.5 0.754605 0.564922 ] ] } "species" { "source-value" [ "Cr" "Cr" "Cr" "Cr" "Hg" "Hg" "Hg" "Hg" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" ] } "cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "temperature" { "source-value" 0 "source-unit" "K" } "a" { "source-value" 5.79710358545 "source-unit" "angstrom" } "b" { "source-value" 9.15557261876 "source-unit" "angstrom" } "c" { "source-value" 7.24907043 "source-unit" "angstrom" } }