{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-orthorhombic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "Pcmn" } "basis-atom-coordinates" { "source-value" [ [ 0.672929 0.25 0.328466 ] [ 0.172929 0.75 0.171534 ] [ 0.327071 0.75 0.671534 ] [ 0.827071 0.25 0.828466 ] [ 0.552114 0.25 0.150236 ] [ 0.052114 0.75 0.349764 ] [ 0.447886 0.75 0.849764 ] [ 0.947886 0.25 0.650236 ] [ 0.458246 0.25 0.388517 ] [ 0.958246 0.75 0.111483 ] [ 0.541754 0.75 0.611483 ] [ 0.041754 0.25 0.888517 ] ] } "species" { "source-value" [ "N" "N" "N" "N" "Cl" "Cl" "Cl" "Cl" "O" "O" "O" "O" ] } "cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "temperature" { "source-value" 0 "source-unit" "K" } "a" { "source-value" 4.23503248 "source-unit" "angstrom" } "b" { "source-value" 5.49458601 "source-unit" "angstrom" } "c" { "source-value" 11.52728638 "source-unit" "angstrom" } }