{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-orthorhombic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "Cmcm" } "basis-atom-coordinates" { "source-value" [ [ 0 0.870552 0.434292 ] [ 0 0.870552 0.065708 ] [ 0 0.129448 0.934292 ] [ 0 0.129448 0.565708 ] [ 0.5 0.370552 0.434292 ] [ 0.5 0.370552 0.065708 ] [ 0.5 0.629448 0.934292 ] [ 0.5 0.629448 0.565708 ] [ 0 0.80969 0.75 ] [ 0 0.19031 0.25 ] [ 0.5 0.30969 0.75 ] [ 0.5 0.69031 0.25 ] [ 0 0.956189 0.896628 ] [ 0 0.956189 0.603372 ] [ 0.5 0.185136 0.947525 ] [ 0.5 0.185136 0.552475 ] [ 0 0.185118 0.75 ] [ 0 0.814882 0.25 ] [ 0.5 0.814864 0.447525 ] [ 0 0.043811 0.396628 ] [ 0.5 0.814864 0.052475 ] [ 0 0.043811 0.103372 ] [ 0.5 0.456189 0.896628 ] [ 0.5 0.456189 0.603372 ] [ 0 0.685136 0.947525 ] [ 0 0.685136 0.552475 ] [ 0.5 0.685118 0.75 ] [ 0.5 0.314882 0.25 ] [ 0 0.314864 0.447525 ] [ 0.5 0.543811 0.396628 ] [ 0 0.314864 0.052475 ] [ 0.5 0.543811 0.103372 ] ] } "species" { "source-value" [ "Ti" "Ti" "Ti" "Ti" "Ti" "Ti" "Ti" "Ti" "Cd" "Cd" "Cd" "Cd" "O" "O" "O" "O" "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" 3.72910756 "source-unit" "angstrom" } "b" { "source-value" 10.29165206 "source-unit" "angstrom" } "c" { "source-value" 10.7447234 "source-unit" "angstrom" } }