{ "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 ] [ 0 0 0 ] [ 0 0 0.5 ] [ 0.5 0.5 0.5 ] [ 0.5 0 0.75 ] [ 0 0.5 0.75 ] [ 0 0.5 0.25 ] [ 0.5 0 0.25 ] [ 0.5 0.5 0.138335 ] [ 0.722909 0.777091 0 ] [ 0 0 0.861665 ] [ 0.5 0.5 0.861665 ] [ 0.777091 0.277091 0 ] [ 0.277091 0.222909 0 ] [ 0.222909 0.722909 0 ] [ 0 0 0.138335 ] [ 0 0 0.638335 ] [ 0.222909 0.277091 0.5 ] [ 0.5 0.5 0.361665 ] [ 0 0 0.361665 ] [ 0.277091 0.777091 0.5 ] [ 0.777091 0.722909 0.5 ] [ 0.722909 0.222909 0.5 ] [ 0.5 0.5 0.638335 ] ] } "species" { "source-value" [ "Al" "Al" "Al" "Al" "Tl" "Tl" "Tl" "Tl" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" ] } "cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "temperature" { "source-value" 0 "source-unit" "K" } "a" { "source-value" 5.20596855927 "source-unit" "angstrom" } "c" { "source-value" 12.9771670248 "source-unit" "angstrom" } }