{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-monoclinic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "C2" } "basis-atom-coordinates" { "source-value" [ [ 0.66723 0.000978 0.178048 ] [ 0.33277 0.000978 0.821952 ] [ 0.666362 0.999912 0.74402 ] [ 0.333638 0.999912 0.25598 ] [ 0.000911 0.998646 0.715065 ] [ 0.999089 0.998646 0.284935 ] [ 0.16723 0.500978 0.178048 ] [ 0.83277 0.500978 0.821952 ] [ 0.166362 0.499912 0.74402 ] [ 0.833638 0.499912 0.25598 ] [ 0.500911 0.498646 0.715065 ] [ 0.499089 0.498646 0.284935 ] [ 0.17045 0.831306 0.726137 ] [ 0.82955 0.831306 0.273863 ] [ 0.831801 0.831734 0.731986 ] [ 0.168199 0.831734 0.268014 ] [ 0.998631 0.334284 0.734264 ] [ 0.001369 0.334284 0.265736 ] [ 0.67045 0.331306 0.726137 ] [ 0.32955 0.331306 0.273863 ] [ 0.331801 0.331734 0.731986 ] [ 0.668199 0.331734 0.268014 ] [ 0.498631 0.834284 0.734264 ] [ 0.501369 0.834284 0.265736 ] [ 0 0.999697 0.5 ] [ 0.086372 0.845737 0.212752 ] [ 0.913628 0.845737 0.787248 ] [ 0.13116 0.706199 0.671127 ] [ 0.86884 0.706199 0.328873 ] [ 0.707894 0.197403 0.267881 ] [ 0.292106 0.197403 0.732119 ] [ 0.6696 0.999863 0.961685 ] [ 0.3304 0.999863 0.038315 ] [ 0.211578 0.952297 0.323789 ] [ 0.788422 0.952297 0.676211 ] [ 0.548123 0.961833 0.263964 ] [ 0.451877 0.961833 0.736036 ] [ 0.877013 0.944793 0.216549 ] [ 0.122987 0.944793 0.783451 ] [ 0.742286 0.840963 0.276092 ] [ 0.257714 0.840963 0.723908 ] [ 0.081158 0.337904 0.681959 ] [ 0.918842 0.337904 0.318041 ] [ 0.036041 0.205035 0.215616 ] [ 0.963959 0.205035 0.784384 ] [ 0.5 0.499697 0.5 ] [ 0.586372 0.345737 0.212752 ] [ 0.413628 0.345737 0.787248 ] [ 0.63116 0.206199 0.671127 ] [ 0.36884 0.206199 0.328873 ] [ 0.207894 0.697403 0.267881 ] [ 0.792106 0.697403 0.732119 ] [ 0.1696 0.499863 0.961685 ] [ 0.8304 0.499863 0.038315 ] [ 0.711578 0.452297 0.323789 ] [ 0.288422 0.452297 0.676211 ] [ 0.048123 0.461833 0.263964 ] [ 0.951877 0.461833 0.736036 ] [ 0.377013 0.444793 0.216549 ] [ 0.622987 0.444793 0.783451 ] [ 0.242286 0.340963 0.276092 ] [ 0.757714 0.340963 0.723908 ] [ 0.581158 0.837904 0.681959 ] [ 0.418842 0.837904 0.318041 ] [ 0.536041 0.705035 0.215616 ] [ 0.463959 0.705035 0.784384 ] ] } "species" { "source-value" [ "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "C" "C" "C" "C" "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" "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" 14.75724786 "source-unit" "angstrom" } "b" { "source-value" 8.55968702 "source-unit" "angstrom" } "c" { "source-value" 8.38375108 "source-unit" "angstrom" } "beta" { "source-value" 90.67686208 "source-unit" "degree" } }