{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-tetragonal-crystal-npt" "instance-id" 1 "space-group" { "source-value" "P4/mbm" } "basis-atom-coordinates" { "source-value" [ [ 0 0 0 ] [ 0.68244 0.18244 0.5 ] [ 0.18244 0.31756 0.5 ] [ 0.5 0.5 0 ] [ 0.81756 0.68244 0.5 ] [ 0.31756 0.81756 0.5 ] [ 0.36403 0.13597 0 ] [ 0.86403 0.36403 0 ] [ 0.13597 0.63597 0 ] [ 0.63597 0.86403 0 ] [ 0.5 0 0.256268 ] [ 0.5 0 0.743732 ] [ 0.207899 0.061638 0.27041 ] [ 0.207899 0.061638 0.72959 ] [ 0.688905 0.188905 0 ] [ 0.938362 0.207899 0.27041 ] [ 0.938362 0.207899 0.72959 ] [ 0.438362 0.292101 0.27041 ] [ 0.438362 0.292101 0.72959 ] [ 0.188905 0.311095 0 ] [ 0.707899 0.438362 0.27041 ] [ 0.707899 0.438362 0.72959 ] [ 0 0.5 0.743732 ] [ 0 0.5 0.256268 ] [ 0.292101 0.561638 0.27041 ] [ 0.292101 0.561638 0.72959 ] [ 0.811095 0.688905 0 ] [ 0.561638 0.707899 0.27041 ] [ 0.561638 0.707899 0.72959 ] [ 0.061638 0.792101 0.27041 ] [ 0.061638 0.792101 0.72959 ] [ 0.311095 0.811095 0 ] [ 0.792101 0.938362 0.27041 ] [ 0.792101 0.938362 0.72959 ] ] } "species" { "source-value" [ "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "La" "La" "La" "La" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" ] } "cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "temperature" { "source-value" 0 "source-unit" "K" } "a" { "source-value" 11.75990585 "source-unit" "angstrom" } "c" { "source-value" 7.16450167 "source-unit" "angstrom" } }