{ "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" [ [ 0.500225 0.115866 0.75898 ] [ 0.499775 0.884134 0.24102 ] [ 0.999775 0.615866 0.24102 ] [ 0.000225 0.384134 0.75898 ] [ 0 0 0.5 ] [ 0.5 0.5 0 ] [ 0 0 0 ] [ 0.5 0.5 0.5 ] [ 0.183986 0.732997 0.742556 ] [ 0.316014 0.232997 0.257444 ] [ 0.816014 0.267003 0.257444 ] [ 0.683986 0.767003 0.742556 ] [ 0.74914 0.942512 0.551155 ] [ 0.915272 0.97923 0.245102 ] [ 0.09823 0.819541 0.510232 ] [ 0.86437 0.160222 0.971892 ] [ 0.13563 0.839778 0.028108 ] [ 0.077132 0.331966 0.245121 ] [ 0.584728 0.47923 0.754898 ] [ 0.415272 0.52077 0.245102 ] [ 0.24914 0.557488 0.551155 ] [ 0.25086 0.057488 0.448845 ] [ 0.36437 0.339778 0.971892 ] [ 0.40177 0.319541 0.489768 ] [ 0.577132 0.168034 0.245121 ] [ 0.63563 0.660222 0.028108 ] [ 0.741071 0.407881 0.076551 ] [ 0.084728 0.02077 0.754898 ] [ 0.90177 0.180459 0.489768 ] [ 0.59823 0.680459 0.510232 ] [ 0.422868 0.831966 0.754879 ] [ 0.241071 0.092119 0.076551 ] [ 0.922868 0.668034 0.754879 ] [ 0.258929 0.592119 0.923449 ] [ 0.758929 0.907881 0.923449 ] [ 0.75086 0.442512 0.448845 ] ] } "species" { "source-value" [ "K" "K" "K" "K" "Ga" "Ga" "Ga" "Ga" "Cu" "Cu" "Cu" "Cu" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "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" 6.83186501166 "source-unit" "angstrom" } "b" { "source-value" 10.1153727 "source-unit" "angstrom" } "c" { "source-value" 7.43523157912 "source-unit" "angstrom" } "beta" { "source-value" 94.3798675647 "source-unit" "degree" } }