{ "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" [ [ 0.75 0.75 0.25 ] [ 0.25 0.75 0.75 ] [ 0.25 0.75 0.25 ] [ 0.75 0.75 0.75 ] [ 0 0.648758 0 ] [ 0.648758 0 0 ] [ 0.351242 0 0 ] [ 0 0.351242 0 ] [ 0 0.235438 0.5 ] [ 0.235438 0 0.5 ] [ 0.764562 0 0.5 ] [ 0 0.764562 0.5 ] [ 0.25 0.25 0.75 ] [ 0.75 0.25 0.25 ] [ 0.75 0.25 0.75 ] [ 0.25 0.25 0.25 ] [ 0.5 0.148758 0.5 ] [ 0.148758 0.5 0.5 ] [ 0.851242 0.5 0.5 ] [ 0.5 0.851242 0.5 ] [ 0.5 0.735438 0 ] [ 0.735438 0.5 0 ] [ 0.264562 0.5 0 ] [ 0.5 0.264562 0 ] [ 0 0 0 ] [ 0.5 0.5 0.5 ] ] } "species" { "source-value" [ "Be" "Be" "Be" "Be" "Be" "Be" "Be" "Be" "Be" "Be" "Be" "Be" "Be" "Be" "Be" "Be" "Be" "Be" "Be" "Be" "Be" "Be" "Be" "Be" "Au" "Au" ] } "cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "temperature" { "source-value" 0 "source-unit" "K" } "a" { "source-value" 7.32161800164 "source-unit" "angstrom" } "c" { "source-value" 4.28546827594 "source-unit" "angstrom" } }