{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-tetragonal-crystal-npt" "instance-id" 1 "space-group" { "source-value" "I4/m" } "basis-atom-coordinates" { "source-value" [ [ 0.646382 0.153199 0.846891 ] [ 0.846801 0.646382 0.153109 ] [ 0 0 0 ] [ 0.353618 0.846801 0.846891 ] [ 0.153199 0.353618 0.153109 ] [ 0.846801 0.646382 0.846891 ] [ 0.646382 0.153199 0.153109 ] [ 0.153199 0.353618 0.846891 ] [ 0.353618 0.846801 0.153109 ] [ 0.146382 0.653199 0.346891 ] [ 0.346801 0.146382 0.653109 ] [ 0.5 0.5 0.5 ] [ 0.853618 0.346801 0.346891 ] [ 0.653199 0.853618 0.653109 ] [ 0.346801 0.146382 0.346891 ] [ 0.146382 0.653199 0.653109 ] [ 0.653199 0.853618 0.346891 ] [ 0.853618 0.346801 0.653109 ] [ 0.5 0.5 0 ] [ 0 0 0.5 ] [ 0.5 0.5 0.227245 ] [ 0.648585 0.819965 0 ] [ 0.180035 0.648585 0 ] [ 0.5 0.5 0.772755 ] [ 0.819965 0.351415 0 ] [ 0.351415 0.180035 0 ] [ 0 0 0.727245 ] [ 0.148585 0.319965 0.5 ] [ 0.680035 0.148585 0.5 ] [ 0 0 0.272755 ] [ 0.319965 0.851415 0.5 ] [ 0.851415 0.680035 0.5 ] ] } "species" { "source-value" [ "Tl" "Tl" "Tl" "Tl" "Tl" "Tl" "Tl" "Tl" "Tl" "Tl" "Tl" "Tl" "Tl" "Tl" "Tl" "Tl" "Tl" "Tl" "Bi" "Bi" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" ] } "cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "temperature" { "source-value" 0 "source-unit" "K" } "a" { "source-value" 8.58930977 "source-unit" "angstrom" } "c" { "source-value" 13.2708927 "source-unit" "angstrom" } }