{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-orthorhombic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "Ccmm" } "basis-atom-coordinates" { "source-value" [ [ 0 0.312409 0.25 ] [ 0 0.687591 0.75 ] [ 0.5 0.812409 0.25 ] [ 0.5 0.187591 0.75 ] [ 0.833694 0 0 ] [ 0.166306 0 0 ] [ 0.166306 0 0.5 ] [ 0.833694 0 0.5 ] [ 0.333694 0.5 0 ] [ 0.666306 0.5 0 ] [ 0.666306 0.5 0.5 ] [ 0.333694 0.5 0.5 ] [ 0 0.89257 0.25 ] [ 0 0.10743 0.75 ] [ 0.720291 0.119002 0.25 ] [ 0.279709 0.880998 0.75 ] [ 0.279709 0.119002 0.25 ] [ 0.720291 0.880998 0.75 ] [ 0.5 0.39257 0.25 ] [ 0.5 0.60743 0.75 ] [ 0.220291 0.619002 0.25 ] [ 0.779709 0.380998 0.75 ] [ 0.779709 0.619002 0.25 ] [ 0.220291 0.380998 0.75 ] ] } "species" { "source-value" [ "Cs" "Cs" "Cs" "Cs" "Cu" "Cu" "Cu" "Cu" "Cu" "Cu" "Cu" "Cu" "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" 9.73662157317 "source-unit" "angstrom" } "b" { "source-value" 12.5064770721 "source-unit" "angstrom" } "c" { "source-value" 5.34507717 "source-unit" "angstrom" } }