{ "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" [ [ 0.372654 0 0.505928 ] [ 0.128048 0 0.48639 ] [ 0.124319 0.5 0.501431 ] [ 0.380699 0.5 0.479805 ] [ 0.246955 0.754216 0.006712 ] [ 0.49882 0.240232 0.008454 ] [ 0.246955 0.245784 0.006712 ] [ 0.49882 0.759768 0.008454 ] [ 0.872654 0.5 0.505928 ] [ 0.628048 0.5 0.48639 ] [ 0.624319 0 0.501431 ] [ 0.880699 0 0.479805 ] [ 0.746955 0.254216 0.006712 ] [ 0.99882 0.740232 0.008454 ] [ 0.746955 0.745784 0.006712 ] [ 0.99882 0.259768 0.008454 ] [ 0.449295 0 0.20077 ] [ 0.455164 0.5 0.182095 ] [ 0.199371 0 0.193214 ] [ 0.201829 0.5 0.196969 ] [ 0.326213 0.746604 0.309029 ] [ 0.076878 0.250698 0.306721 ] [ 0.326213 0.253396 0.309029 ] [ 0.076878 0.749302 0.306721 ] [ 0.172819 0.252713 0.691497 ] [ 0.172819 0.747287 0.691497 ] [ 0.423504 0.251187 0.694062 ] [ 0.423504 0.748813 0.694062 ] [ 0.048881 0.5 0.805976 ] [ 0.295614 0 0.80896 ] [ 0.949295 0.5 0.20077 ] [ 0.955164 0 0.182095 ] [ 0.699371 0.5 0.193214 ] [ 0.701829 0 0.196969 ] [ 0.826213 0.246604 0.309029 ] [ 0.576878 0.750698 0.306721 ] [ 0.826213 0.753396 0.309029 ] [ 0.576878 0.249302 0.306721 ] [ 0.672819 0.752713 0.691497 ] [ 0.672819 0.247287 0.691497 ] [ 0.923504 0.751187 0.694062 ] [ 0.923504 0.248813 0.694062 ] [ 0.548881 0 0.805976 ] [ 0.795614 0.5 0.80896 ] [ 0.050902 0 0.797782 ] [ 0.3002 0.5 0.808212 ] [ 0.550902 0.5 0.797782 ] [ 0.8002 0 0.808212 ] ] } "species" { "source-value" [ "Fe" "Fe" "Fe" "Fe" "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" "O" "O" "O" "O" "O" "O" "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" 18.36899435 "source-unit" "angstrom" } "b" { "source-value" 6.04909054 "source-unit" "angstrom" } "c" { "source-value" 4.59238314 "source-unit" "angstrom" } "beta" { "source-value" 91.71625089 "source-unit" "degree" } }