{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-orthorhombic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "Pbnm" } "basis-atom-coordinates" { "source-value" [ [ 0.015444 0.440113 0.25 ] [ 0.515444 0.059887 0.75 ] [ 0.484556 0.940113 0.25 ] [ 0.984556 0.559887 0.75 ] [ 0 0 0 ] [ 0.5 0.5 0 ] [ 0.5 0.5 0.5 ] [ 0 0 0.5 ] [ 0.303824 0.200981 0.450319 ] [ 0.803824 0.299019 0.549681 ] [ 0.196176 0.700981 0.049681 ] [ 0.696176 0.799019 0.950319 ] [ 0.696176 0.799019 0.549681 ] [ 0.196176 0.700981 0.450319 ] [ 0.803824 0.299019 0.950319 ] [ 0.303824 0.200981 0.049681 ] [ 0.097792 0.971903 0.75 ] [ 0.597792 0.528097 0.25 ] [ 0.402208 0.471903 0.75 ] [ 0.902208 0.028097 0.25 ] ] } "species" { "source-value" [ "Ca" "Ca" "Ca" "Ca" "Ru" "Ru" "Ru" "Ru" "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" 5.40659894 "source-unit" "angstrom" } "b" { "source-value" 5.61151087 "source-unit" "angstrom" } "c" { "source-value" 7.7396882 "source-unit" "angstrom" } }