{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-tetragonal-crystal-npt" "instance-id" 1 "space-group" { "source-value" "I4/mcm" } "basis-atom-coordinates" { "source-value" [ [ 0.5 0.5 0.75 ] [ 0 0 0.75 ] [ 0 0 0.25 ] [ 0.5 0.5 0.25 ] [ 0.325524 0.174476 0 ] [ 0.174476 0.674476 0 ] [ 0.674476 0.825524 0 ] [ 0.825524 0.325524 0 ] [ 0.825524 0.674476 0.5 ] [ 0.674476 0.174476 0.5 ] [ 0.174476 0.325524 0.5 ] [ 0.325524 0.825524 0.5 ] [ 0.330856 0.830856 0.867747 ] [ 0.330856 0.830856 0.132253 ] [ 0.669144 0.169144 0.132253 ] [ 0.830856 0.669144 0.132253 ] [ 0.169144 0.330856 0.132253 ] [ 0.169144 0.330856 0.867747 ] [ 0 0 0 ] [ 0.5 0.5 0 ] [ 0.669144 0.169144 0.867747 ] [ 0.830856 0.669144 0.867747 ] [ 0.830856 0.330856 0.367747 ] [ 0.830856 0.330856 0.632253 ] [ 0.169144 0.669144 0.632253 ] [ 0.330856 0.169144 0.632253 ] [ 0.669144 0.830856 0.632253 ] [ 0.669144 0.830856 0.367747 ] [ 0.5 0.5 0.5 ] [ 0 0 0.5 ] [ 0.169144 0.669144 0.367747 ] [ 0.330856 0.169144 0.367747 ] ] } "species" { "source-value" [ "K" "K" "K" "K" "Sn" "Sn" "Sn" "Sn" "Sn" "Sn" "Sn" "Sn" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" ] } "cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "temperature" { "source-value" 0 "source-unit" "K" } "a" { "source-value" 8.09330459015 "source-unit" "angstrom" } "c" { "source-value" 14.4083390192 "source-unit" "angstrom" } }