{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-orthorhombic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "Cmmm" } "basis-atom-coordinates" { "source-value" [ [ 0.5 0.85729 0.5 ] [ 0.5 0.14271 0.5 ] [ 0 0.35729 0.5 ] [ 0 0.64271 0.5 ] [ 0.5 0 0.5 ] [ 0 0.5 0.5 ] [ 0 0.789073 0 ] [ 0 0.210927 0 ] [ 0 0.939578 0 ] [ 0 0.060422 0 ] [ 0.5 0.289073 0 ] [ 0.5 0.710927 0 ] [ 0.5 0.439578 0 ] [ 0.5 0.560422 0 ] [ 0 0.860954 0 ] [ 0 0.139046 0 ] [ 0 0.947791 0.5 ] [ 0 0.052209 0.5 ] [ 0.5 0.782851 0 ] [ 0.5 0.217149 0 ] [ 0.5 0.360954 0 ] [ 0.5 0.639046 0 ] [ 0.5 0.447791 0.5 ] [ 0.5 0.552209 0.5 ] [ 0 0.282851 0 ] [ 0 0.717149 0 ] ] } "species" { "source-value" [ "Ba" "Ba" "Ba" "Ba" "Y" "Y" "Cu" "Cu" "Cu" "Cu" "Cu" "Cu" "Cu" "Cu" "O" "O" "O" "O" "O" "O" "O" "O" "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" 3.78928636 "source-unit" "angstrom" } "b" { "source-value" 27.09445282 "source-unit" "angstrom" } "c" { "source-value" 3.9642926 "source-unit" "angstrom" } }