{ "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" [ [ 0.509093 0.042874 0.75 ] [ 0.490907 0.957126 0.25 ] [ 0.990907 0.542874 0.75 ] [ 0.009093 0.457126 0.25 ] [ 0 0 0.5 ] [ 0 0 0 ] [ 0.5 0.5 0.5 ] [ 0.5 0.5 0 ] [ 0.078085 0.980192 0.75 ] [ 0.921915 0.019808 0.25 ] [ 0.421915 0.480192 0.75 ] [ 0.578085 0.519808 0.25 ] [ 0.790622 0.290037 0.958971 ] [ 0.209378 0.709963 0.458971 ] [ 0.209378 0.709963 0.041029 ] [ 0.790622 0.290037 0.541029 ] [ 0.709378 0.790037 0.958971 ] [ 0.290622 0.209963 0.458971 ] [ 0.290622 0.209963 0.041029 ] [ 0.709378 0.790037 0.541029 ] ] } "species" { "source-value" [ "Ca" "Ca" "Ca" "Ca" "Ti" "Ti" "Ti" "Ti" "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" 5.40776031097 "source-unit" "angstrom" } "b" { "source-value" 5.50742867197 "source-unit" "angstrom" } "c" { "source-value" 7.69401223 "source-unit" "angstrom" } }