{ "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" [ [ 0.080158 0.808154 0.5 ] [ 0.919842 0.191846 0.5 ] [ 0.808154 0.919842 0.5 ] [ 0.191846 0.919842 0 ] [ 0.080158 0.191846 0 ] [ 0.191846 0.080158 0.5 ] [ 0.808154 0.080158 0 ] [ 0.919842 0.808154 0 ] [ 0.580158 0.308154 0 ] [ 0.419842 0.691846 0 ] [ 0.308154 0.419842 0 ] [ 0.691846 0.419842 0.5 ] [ 0.580158 0.691846 0.5 ] [ 0.691846 0.580158 0 ] [ 0.308154 0.580158 0.5 ] [ 0.419842 0.308154 0.5 ] [ 0 0 0.75 ] [ 0 0 0.25 ] [ 0.5 0.5 0.25 ] [ 0.5 0.5 0.75 ] [ 0.638885 0.861115 0 ] [ 0.138885 0.638885 0 ] [ 0.861115 0.638885 0.5 ] [ 0.361115 0.861115 0.5 ] [ 0.138885 0.361115 0.5 ] [ 0.638885 0.138885 0.5 ] [ 0.361115 0.138885 0 ] [ 0.861115 0.361115 0 ] ] } "species" { "source-value" [ "Ti" "Ti" "Ti" "Ti" "Ti" "Ti" "Ti" "Ti" "Ti" "Ti" "Ti" "Ti" "Ti" "Ti" "Ti" "Ti" "Mn" "Mn" "Mn" "Mn" "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" ] } "cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "temperature" { "source-value" 0 "source-unit" "K" } "a" { "source-value" 10.5487695053 "source-unit" "angstrom" } "c" { "source-value" 5.01542026017 "source-unit" "angstrom" } }