{ "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" [ [ 0.251496 0.755083 0.75 ] [ 0.748504 0.244917 0.25 ] [ 0.251496 0.244917 0.75 ] [ 0.748504 0.755083 0.25 ] [ 0.751496 0.255083 0.75 ] [ 0.248504 0.744917 0.25 ] [ 0.751496 0.744917 0.75 ] [ 0.248504 0.255083 0.25 ] [ 0 0 0.5 ] [ 0 0 0 ] [ 0.5 0.5 0.5 ] [ 0.5 0.5 0 ] [ 0.782615 0 0.99304 ] [ 0.217385 0 0.49304 ] [ 0.782615 0 0.50696 ] [ 0.217385 0 0.00696 ] [ 0 0.217327 0.5 ] [ 0 0.782673 0 ] [ 0 0.217327 0 ] [ 0 0.782673 0.5 ] [ 0.282615 0.5 0.99304 ] [ 0.717385 0.5 0.49304 ] [ 0.282615 0.5 0.50696 ] [ 0.717385 0.5 0.00696 ] [ 0.5 0.717327 0.5 ] [ 0.5 0.282673 0 ] [ 0.5 0.717327 0 ] [ 0.5 0.282673 0.5 ] ] } "species" { "source-value" [ "Cs" "Cs" "Cs" "Cs" "Cs" "Cs" "Cs" "Cs" "Pd" "Pd" "Pd" "Pd" "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" 10.7570921769 "source-unit" "angstrom" } "b" { "source-value" 10.7642466399 "source-unit" "angstrom" } "c" { "source-value" 9.496965 "source-unit" "angstrom" } }