{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-tetragonal-crystal-npt" "instance-id" 1 "space-group" { "source-value" "I4/mmm" } "basis-atom-coordinates" { "source-value" [ [ 0.5 0 0.75 ] [ 0.5 0.5 0 ] [ 0 0.5 0.75 ] [ 0 0.5 0.25 ] [ 0 0 0.5 ] [ 0.5 0 0.25 ] [ 0 0 0 ] [ 0.5 0.5 0.5 ] [ 0.758394 0.241606 0.121046 ] [ 0.241606 0.241606 0.121046 ] [ 0.241606 0.241606 0.878954 ] [ 0.758394 0.241606 0.878954 ] [ 0.241606 0.758394 0.121046 ] [ 0.758394 0.758394 0.121046 ] [ 0.758394 0.758394 0.878954 ] [ 0.241606 0.758394 0.878954 ] [ 0.258394 0.741606 0.621046 ] [ 0.741606 0.741606 0.621046 ] [ 0.741606 0.741606 0.378954 ] [ 0.258394 0.741606 0.378954 ] [ 0.741606 0.258394 0.621046 ] [ 0.258394 0.258394 0.621046 ] [ 0.258394 0.258394 0.378954 ] [ 0.741606 0.258394 0.378954 ] ] } "species" { "source-value" [ "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ca" "Ca" "I" "I" "I" "I" "I" "I" "I" "I" "I" "I" "I" "I" "I" "I" "I" "I" ] } "cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "temperature" { "source-value" 0 "source-unit" "K" } "a" { "source-value" 8.23681444 "source-unit" "angstrom" } "c" { "source-value" 16.45835326 "source-unit" "angstrom" } }