{ "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" [ [ 0.438282 0.883741 0.251167 ] [ 0.061718 0.383741 0.248833 ] [ 0.561718 0.116259 0.748833 ] [ 0.938282 0.616259 0.751167 ] [ 0.5 0.5 0 ] [ 0 0 0.5 ] [ 0.5 0.5 0.5 ] [ 0 0 0 ] [ 0.711348 0.849142 0.964779 ] [ 0.788652 0.349142 0.535221 ] [ 0.288652 0.150858 0.035221 ] [ 0.211348 0.650858 0.464779 ] [ 0.073435 0.007053 0.731952 ] [ 0.426565 0.507053 0.768048 ] [ 0.926565 0.992947 0.268048 ] [ 0.573435 0.492947 0.231952 ] [ 0.710801 0.841883 0.531761 ] [ 0.789199 0.341883 0.968239 ] [ 0.289199 0.158117 0.468239 ] [ 0.210801 0.658117 0.031761 ] ] } "species" { "source-value" [ "K" "K" "K" "K" "Au" "Au" "Au" "Au" "I" "I" "I" "I" "I" "I" "I" "I" "I" "I" "I" "I" ] } "cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "temperature" { "source-value" 0 "source-unit" "K" } "a" { "source-value" 7.46362485301 "source-unit" "angstrom" } "b" { "source-value" 9.72657937 "source-unit" "angstrom" } "c" { "source-value" 11.6304913004 "source-unit" "angstrom" } "beta" { "source-value" 92.6188303213 "source-unit" "degree" } }