{ "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 0 0.75 ] [ 0 0 0.25 ] [ 0.5 0.5 0.25 ] [ 0.5 0.5 0.75 ] [ 0.63807 0.86193 0 ] [ 0.63807 0.13807 0.5 ] [ 0.36193 0.13807 0 ] [ 0.36193 0.86193 0.5 ] [ 0.13807 0.36193 0.5 ] [ 0.13807 0.63807 0 ] [ 0.86193 0.63807 0.5 ] [ 0.86193 0.36193 0 ] ] } "species" { "source-value" [ "Ba" "Ba" "Ba" "Ba" "Te" "Te" "Te" "Te" "Te" "Te" "Te" "Te" ] } "cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "temperature" { "source-value" 0 "source-unit" "K" } "a" { "source-value" 7.23692086274 "source-unit" "angstrom" } "c" { "source-value" 9.14713329529 "source-unit" "angstrom" } }