{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-monoclinic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "P2/m" } "basis-atom-coordinates" { "source-value" [ [ 0.404829 0.5 0.819182 ] [ 0.595171 0.5 0.180818 ] [ 0.586287 0 0.320456 ] [ 0.413713 0 0.679544 ] [ 0.5 0.895361 0 ] [ 0.5 0.39549 0.5 ] [ 0.931115 0.5 0.93158 ] [ 0.5 0.104639 0 ] [ 0.5 0.60451 0.5 ] [ 0.064736 0 0.431303 ] [ 0.068885 0.5 0.06842 ] [ 0.935264 0 0.568697 ] [ 0.548156 0.180401 0.113523 ] [ 0.451844 0.180401 0.886477 ] [ 0.451844 0.819599 0.886477 ] [ 0.54841 0.680235 0.387455 ] [ 0.728572 0.5 0.947886 ] [ 0.54841 0.319765 0.387455 ] [ 0.026691 0.5 0.818096 ] [ 0.037417 0 0.681708 ] [ 0.45159 0.319765 0.612545 ] [ 0.45159 0.680235 0.612545 ] [ 0.962583 0 0.318292 ] [ 0.973309 0.5 0.181904 ] [ 0.271428 0.5 0.052114 ] [ 0.731833 0 0.553336 ] [ 0.268167 0 0.446664 ] [ 0.548156 0.819599 0.113523 ] ] } "species" { "source-value" [ "Ca" "Ca" "Ca" "Ca" "C" "C" "C" "C" "C" "C" "C" "C" "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" 6.23667372321 "source-unit" "angstrom" } "b" { "source-value" 7.48657035 "source-unit" "angstrom" } "c" { "source-value" 9.66805047833 "source-unit" "angstrom" } "beta" { "source-value" 90.8824426937 "source-unit" "degree" } }