{ "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" [ [ 0.205217 0.083484 0.127944 ] [ 0.637951 0.137838 0.618278 ] [ 0.637951 0.362162 0.118278 ] [ 0.794783 0.583484 0.372056 ] [ 0.205217 0.416516 0.627944 ] [ 0.362049 0.637838 0.881722 ] [ 0.362049 0.862162 0.381722 ] [ 0.794783 0.916516 0.872056 ] [ 0.260242 0.394353 0.044194 ] [ 0.739758 0.894353 0.455806 ] [ 0.832873 0.425994 0.601212 ] [ 0.167127 0.925994 0.898788 ] [ 0.832873 0.074006 0.101212 ] [ 0.167127 0.574006 0.398788 ] [ 0.260242 0.105647 0.544194 ] [ 0.739758 0.605647 0.955806 ] [ 0.136185 0.324816 0.079951 ] [ 0.355324 0.032513 0.271269 ] [ 0.266827 0.940707 0.004893 ] [ 0.399173 0.298598 0.055677 ] [ 0.600827 0.798598 0.444323 ] [ 0.783464 0.333267 0.679743 ] [ 0.733173 0.440707 0.495107 ] [ 0.644676 0.532513 0.228731 ] [ 0.750996 0.045791 0.501152 ] [ 0.019861 0.003986 0.869952 ] [ 0.980139 0.503986 0.630048 ] [ 0.863815 0.824816 0.420049 ] [ 0.783464 0.166733 0.179743 ] [ 0.249004 0.545791 0.998848 ] [ 0.750996 0.454209 0.001152 ] [ 0.216536 0.833267 0.820257 ] [ 0.136185 0.175184 0.579951 ] [ 0.019861 0.496014 0.369952 ] [ 0.980139 0.996014 0.130048 ] [ 0.249004 0.954209 0.498848 ] [ 0.355324 0.467487 0.771269 ] [ 0.266827 0.559293 0.504893 ] [ 0.216536 0.666733 0.320257 ] [ 0.399173 0.201402 0.555677 ] [ 0.600827 0.701402 0.944323 ] [ 0.733173 0.059293 0.995107 ] [ 0.644676 0.967487 0.728731 ] [ 0.863815 0.675184 0.920049 ] ] } "species" { "source-value" [ "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "C" "C" "C" "C" "C" "C" "C" "C" "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" ] } "cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "temperature" { "source-value" 0 "source-unit" "K" } "a" { "source-value" 8.05520008 "source-unit" "angstrom" } "b" { "source-value" 7.74008405 "source-unit" "angstrom" } "c" { "source-value" 11.56095281 "source-unit" "angstrom" } "beta" { "source-value" 104.46565104 "source-unit" "degree" } }