{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-orthorhombic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "Pmcb" } "basis-atom-coordinates" { "source-value" [ [ 0 0.841056 0.8358 ] [ 0.5 0.663713 0.751432 ] [ 0.5 0.218227 0.526686 ] [ 0 0.658944 0.3358 ] [ 0.5 0.163713 0.748568 ] [ 0.5 0.781773 0.473314 ] [ 0.5 0.718227 0.973314 ] [ 0.5 0.281773 0.026686 ] [ 0 0.341056 0.6642 ] [ 0.5 0.836287 0.251432 ] [ 0.5 0.336287 0.248568 ] [ 0 0.158944 0.1642 ] [ 0.5 0.571127 0.882747 ] [ 0.5 0.360818 0.780892 ] [ 0.5 0.674713 0.596538 ] [ 0 0.62194 0.045211 ] [ 0.5 0.566121 0.415093 ] [ 0.5 0.174713 0.903462 ] [ 0.5 0.433879 0.584907 ] [ 0 0.87806 0.545211 ] [ 0.5 0.639182 0.219108 ] [ 0 0.969605 0.217127 ] [ 0.5 0.071127 0.617253 ] [ 0 0.530395 0.717127 ] [ 0 0.37806 0.954789 ] [ 0 0.469605 0.282873 ] [ 0.5 0.066121 0.084907 ] [ 0.5 0.933879 0.915093 ] [ 0.5 0.139182 0.280892 ] [ 0 0.030395 0.782873 ] [ 0.5 0.860818 0.719108 ] [ 0.5 0.825287 0.096538 ] [ 0.5 0.325287 0.403462 ] [ 0.5 0.428873 0.117253 ] [ 0.5 0.928873 0.382747 ] [ 0 0.12194 0.454789 ] [ 0 0.272318 0.554895 ] [ 0 0.727682 0.445105 ] [ 0 0.772318 0.945105 ] [ 0 0.714101 0.765893 ] [ 0.5 0.260108 0.648487 ] [ 0 0.227682 0.054895 ] [ 0 0.785899 0.265893 ] [ 0.5 0.760108 0.851513 ] [ 0.5 0.239892 0.148487 ] [ 0.5 0.739892 0.351513 ] [ 0 0.285899 0.234107 ] [ 0 0.214101 0.734107 ] ] } "species" { "source-value" [ "U" "U" "U" "U" "U" "U" "U" "U" "U" "U" "U" "U" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "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" 3.99010048 "source-unit" "angstrom" } "b" { "source-value" 15.28361206 "source-unit" "angstrom" } "c" { "source-value" 17.98446862 "source-unit" "angstrom" } }