{ "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" [ [ 0.385622 0.473905 0.094652 ] [ 0 0.5 0.5 ] [ 0.614378 0.526095 0.905348 ] [ 0.205912 0.484139 0.316782 ] [ 0.794088 0.515861 0.683218 ] [ 0 0 0 ] [ 0.205912 0.015861 0.816782 ] [ 0.385622 0.026095 0.594652 ] [ 0.614378 0.973905 0.405348 ] [ 0.794088 0.984139 0.183218 ] [ 0.213337 0.17457 0.975287 ] [ 0.213337 0.32543 0.475287 ] [ 0.786663 0.67457 0.524713 ] [ 0.786663 0.82543 0.024713 ] [ 0.01545 0.217454 0.186204 ] [ 0.417153 0.199158 0.788865 ] [ 0.624557 0.198325 0.581858 ] [ 0.811791 0.182348 0.357007 ] [ 0.624557 0.301675 0.081858 ] [ 0.811791 0.317652 0.857007 ] [ 0.417153 0.300842 0.288865 ] [ 0.01545 0.282546 0.686204 ] [ 0.375443 0.698325 0.918142 ] [ 0.582847 0.699158 0.711135 ] [ 0.98455 0.717454 0.313796 ] [ 0.188209 0.682348 0.142993 ] [ 0.98455 0.782546 0.813796 ] [ 0.188209 0.817652 0.642993 ] [ 0.582847 0.800842 0.211135 ] [ 0.375443 0.801675 0.418142 ] ] } "species" { "source-value" [ "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "O" "O" "O" "O" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "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" 7.91669427 "source-unit" "angstrom" } "b" { "source-value" 4.86149323 "source-unit" "angstrom" } "c" { "source-value" 10.70950847 "source-unit" "angstrom" } "beta" { "source-value" 114.79972905 "source-unit" "degree" } }