{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-tetragonal-crystal-npt" "instance-id" 1 "space-group" { "source-value" "P4/mnc" } "basis-atom-coordinates" { "source-value" [ [ 0.5 0 0.75 ] [ 0 0.5 0.75 ] [ 0.5 0 0.25 ] [ 0 0.5 0.25 ] [ 0.5 0.5 0.5 ] [ 0 0 0 ] [ 0.199006 0.30463 0.5 ] [ 0.800994 0.69537 0.5 ] [ 0.80463 0.699006 0 ] [ 0.30463 0.800994 0.5 ] [ 0.69537 0.199006 0.5 ] [ 0.300994 0.80463 0 ] [ 0 0 0.244781 ] [ 0.5 0.5 0.255219 ] [ 0 0 0.755219 ] [ 0.5 0.5 0.744781 ] [ 0.19537 0.300994 0 ] [ 0.699006 0.19537 0 ] ] } "species" { "source-value" [ "Tl" "Tl" "Tl" "Tl" "Te" "Te" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" ] } "cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "temperature" { "source-value" 0 "source-unit" "K" } "a" { "source-value" 7.62599315 "source-unit" "angstrom" } "c" { "source-value" 11.194734 "source-unit" "angstrom" } }