{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-tetragonal-crystal-npt" "instance-id" 1 "space-group" { "source-value" "P4_2/n" } "basis-atom-coordinates" { "source-value" [ [ 0.5 0.5 0 ] [ 0 0 0.5 ] [ 0.658512 0.779745 0.60683 ] [ 0.158512 0.279745 0.89317 ] [ 0.279745 0.841488 0.10683 ] [ 0.720255 0.158512 0.10683 ] [ 0.341488 0.220255 0.60683 ] [ 0.841488 0.720255 0.89317 ] [ 0.220255 0.658512 0.39317 ] [ 0.779745 0.341488 0.39317 ] [ 0.341445 0.109604 0.106874 ] [ 0.658555 0.890396 0.106874 ] [ 0.609604 0.158555 0.606874 ] [ 0.109604 0.658555 0.893126 ] [ 0.158555 0.390396 0.393126 ] [ 0.841445 0.609604 0.393126 ] [ 0.890396 0.341445 0.893126 ] [ 0.390396 0.841445 0.606874 ] ] } "species" { "source-value" [ "La" "La" "B" "B" "B" "B" "B" "B" "B" "B" "Ir" "Ir" "Ir" "Ir" "Ir" "Ir" "Ir" "Ir" ] } "cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "temperature" { "source-value" 0 "source-unit" "K" } "a" { "source-value" 7.74708754 "source-unit" "angstrom" } "c" { "source-value" 3.99082727 "source-unit" "angstrom" } }