{ "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" [ [ 0.742042 0.231824 0.475363 ] [ 0.257958 0.731824 0.024637 ] [ 0.257958 0.768176 0.524637 ] [ 0.742042 0.268176 0.975363 ] [ 0.241538 0.418442 0.69356 ] [ 0.758462 0.918442 0.80644 ] [ 0.758462 0.581558 0.30644 ] [ 0.241538 0.081558 0.19356 ] [ 0.251097 0.415888 0.255824 ] [ 0.251097 0.084112 0.755824 ] [ 0.748903 0.584112 0.744176 ] [ 0.748903 0.915888 0.244176 ] [ 0.062473 0.154266 0.775807 ] [ 0.937527 0.654266 0.724193 ] [ 0.937527 0.845734 0.224193 ] [ 0.062473 0.345734 0.275807 ] [ 0.428232 0.140985 0.689213 ] [ 0.428232 0.359015 0.189213 ] [ 0.571768 0.859015 0.310787 ] [ 0.571768 0.640985 0.810787 ] [ 0.738086 0.043304 0.193586 ] [ 0.261914 0.543304 0.306414 ] [ 0.261914 0.956696 0.806414 ] [ 0.738086 0.456696 0.693586 ] ] } "species" { "source-value" [ "K" "K" "K" "K" "K" "K" "K" "K" "C" "C" "C" "C" "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" 5.73175923629 "source-unit" "angstrom" } "b" { "source-value" 9.87039588 "source-unit" "angstrom" } "c" { "source-value" 7.1473083941 "source-unit" "angstrom" } "beta" { "source-value" 97.3286082579 "source-unit" "degree" } }