{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-monoclinic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "P2_1/c" } "basis-atom-coordinates" { "source-value" [ [ 0.983386 0.444751 0.258823 ] [ 0.516614 0.944751 0.241177 ] [ 0.016614 0.555249 0.741177 ] [ 0.483386 0.055249 0.758823 ] [ 0.5 0.5 0 ] [ 0 0 0.5 ] [ 0.5 0.5 0.5 ] [ 0 0 0 ] [ 0.330162 0.785181 0.578813 ] [ 0.169838 0.285181 0.921187 ] [ 0.669838 0.214819 0.421187 ] [ 0.830162 0.714819 0.078813 ] [ 0.795296 0.678681 0.445631 ] [ 0.704704 0.178681 0.054369 ] [ 0.204704 0.321319 0.554369 ] [ 0.295296 0.821319 0.945631 ] [ 0.874492 0.932428 0.770915 ] [ 0.625508 0.432428 0.729085 ] [ 0.125508 0.067572 0.229085 ] [ 0.374492 0.567572 0.270915 ] ] } "species" { "source-value" [ "Na" "Na" "Na" "Na" "Na" "Na" "Sc" "Sc" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" ] } "cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "temperature" { "source-value" 0 "source-unit" "K" } "a" { "source-value" 5.65264455237 "source-unit" "angstrom" } "b" { "source-value" 5.88220694 "source-unit" "angstrom" } "c" { "source-value" 8.23578747464 "source-unit" "angstrom" } "beta" { "source-value" 90.8008838761 "source-unit" "degree" } }