{ "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 0 0 ] [ 0 0.5 0.5 ] [ 0.251034 0.99683 0.749136 ] [ 0.748966 0.00317 0.250864 ] [ 0.5 0 0.5 ] [ 0.748966 0.49683 0.750864 ] [ 0.5 0.5 0 ] [ 0.251034 0.50317 0.249136 ] [ 0.950437 0.878716 0.548526 ] [ 0.427637 0.902752 0.048615 ] [ 0.401145 0.897006 0.299888 ] [ 0.908566 0.904358 0.811111 ] [ 0.427637 0.597248 0.548615 ] [ 0.908566 0.595642 0.311111 ] [ 0.401145 0.602994 0.799888 ] [ 0.950437 0.621284 0.048526 ] [ 0.572363 0.402752 0.451385 ] [ 0.049563 0.378716 0.951474 ] [ 0.091434 0.404358 0.688889 ] [ 0.598855 0.397006 0.200112 ] [ 0.598855 0.102994 0.700112 ] [ 0.091434 0.095642 0.188889 ] [ 0.049563 0.121284 0.451474 ] [ 0.572363 0.097248 0.951385 ] ] } "species" { "source-value" [ "Fe" "Fe" "Cu" "Cu" "Cu" "Cu" "Cu" "Cu" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" ] } "cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "temperature" { "source-value" 0 "source-unit" "K" } "a" { "source-value" 5.69173299 "source-unit" "angstrom" } "b" { "source-value" 5.70114925 "source-unit" "angstrom" } "c" { "source-value" 12.79109223 "source-unit" "angstrom" } "beta" { "source-value" 115.94068468 "source-unit" "degree" } }