{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-orthorhombic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "Cmcm" } "basis-atom-coordinates" { "source-value" [ [ 0 0.777816 0.25 ] [ 0 0.222184 0.75 ] [ 0.5 0.277816 0.25 ] [ 0.5 0.722184 0.75 ] [ 0.5 0 0.5 ] [ 0.5 0 0 ] [ 0 0.5 0.5 ] [ 0 0.5 0 ] [ 0.5 0.867924 0.052619 ] [ 0.5 0.132076 0.552619 ] [ 0.5 0.867924 0.447381 ] [ 0.5 0.132076 0.947381 ] [ 0 0.367924 0.052619 ] [ 0 0.632076 0.552619 ] [ 0 0.367924 0.447381 ] [ 0 0.632076 0.947381 ] [ 0 0.91881 0.75 ] [ 0 0.08119 0.25 ] [ 0.5 0.41881 0.75 ] [ 0.5 0.58119 0.25 ] ] } "species" { "source-value" [ "La" "La" "La" "La" "C" "C" "C" "C" "N" "N" "N" "N" "N" "N" "N" "N" "F" "F" "F" "F" ] } "cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "temperature" { "source-value" 0 "source-unit" "K" } "a" { "source-value" 3.89800884 "source-unit" "angstrom" } "b" { "source-value" 8.77607772 "source-unit" "angstrom" } "c" { "source-value" 7.8663493 "source-unit" "angstrom" } }