{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-orthorhombic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "Cmc2_1" } "basis-atom-coordinates" { "source-value" [ [ 0.5 0.930045 0.87643 ] [ 0.5 0.069955 0.37643 ] [ 0 0.827945 0.588091 ] [ 0 0.172055 0.088091 ] [ 0 0.430045 0.87643 ] [ 0 0.569955 0.37643 ] [ 0.5 0.327945 0.588091 ] [ 0.5 0.672055 0.088091 ] [ 0 0.133602 0.751112 ] [ 0 0.866398 0.251112 ] [ 0.5 0.633602 0.751112 ] [ 0.5 0.366398 0.251112 ] [ 0.5 0.04815 0.634366 ] [ 0.5 0.95185 0.134366 ] [ 0.5 0.217341 0.870001 ] [ 0.5 0.782659 0.370001 ] [ 0 0.54815 0.634366 ] [ 0 0.45185 0.134366 ] [ 0 0.717341 0.870001 ] [ 0 0.282659 0.370001 ] ] } "species" { "source-value" [ "Na" "Na" "Na" "Na" "Na" "Na" "Na" "Na" "Pd" "Pd" "Pd" "Pd" "S" "S" "S" "S" "S" "S" "S" "S" ] } "cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "temperature" { "source-value" 0 "source-unit" "K" } "a" { "source-value" 3.58954801 "source-unit" "angstrom" } "b" { "source-value" 10.447227 "source-unit" "angstrom" } "c" { "source-value" 10.98050257 "source-unit" "angstrom" } }