{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-monoclinic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "Cm" } "basis-atom-coordinates" { "source-value" [ [ 0.666927 0 0.164912 ] [ 0.335688 0 0.332771 ] [ 0.656373 0 0.668528 ] [ 0.331168 0 0.836289 ] [ 0.006749 0 0.490184 ] [ 0.001785 0 0.00915 ] [ 0.166927 0.5 0.164912 ] [ 0.835688 0.5 0.332771 ] [ 0.156373 0.5 0.668528 ] [ 0.831168 0.5 0.836289 ] [ 0.506749 0.5 0.490184 ] [ 0.501785 0.5 0.00915 ] [ 0.834851 0.811149 0.332538 ] [ 0.164765 0.8064 0.669116 ] [ 0.233464 0 0.043627 ] [ 0.559911 0 0.372928 ] [ 0.770591 0 0.958002 ] [ 0.425867 0 0.621169 ] [ 0.113291 0 0.300818 ] [ 0.164765 0.1936 0.669116 ] [ 0.834851 0.188851 0.332538 ] [ 0.000465 0.693135 0.998884 ] [ 0.000465 0.306865 0.998884 ] [ 0.334851 0.311149 0.332538 ] [ 0.664765 0.3064 0.669116 ] [ 0.733464 0.5 0.043627 ] [ 0.059911 0.5 0.372928 ] [ 0.270591 0.5 0.958002 ] [ 0.925867 0.5 0.621169 ] [ 0.613291 0.5 0.300818 ] [ 0.664765 0.6936 0.669116 ] [ 0.334851 0.688851 0.332538 ] [ 0.500465 0.193135 0.998884 ] [ 0.500465 0.806865 0.998884 ] [ 0.898022 0 0.700546 ] [ 0.398022 0.5 0.700546 ] ] } "species" { "source-value" [ "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "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" 8.91387824 "source-unit" "angstrom" } "b" { "source-value" 6.46902957 "source-unit" "angstrom" } "c" { "source-value" 7.25684895 "source-unit" "angstrom" } "beta" { "source-value" 113.7585116 "source-unit" "degree" } }