{ "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" [ [ 0.040101 0.499075 0.249287 ] [ 0.959899 0.499075 0.750713 ] [ 0.793665 0.999802 0.758915 ] [ 0.206335 0.999802 0.241085 ] [ 0.540101 0.999075 0.249287 ] [ 0.459899 0.999075 0.750713 ] [ 0.293665 0.499802 0.758915 ] [ 0.706335 0.499802 0.241085 ] [ 0 0.158382 0 ] [ 0.164612 0.668234 0.000315 ] [ 0.835388 0.668234 0.999685 ] [ 0.870184 0.999552 0.224705 ] [ 0.129816 0.999552 0.775295 ] [ 0.751546 0.503442 0.508162 ] [ 0.248454 0.503442 0.491838 ] [ 0 0.748453 0.5 ] [ 0 0.251817 0.5 ] [ 0.5 0.658382 0 ] [ 0.664612 0.168234 0.000315 ] [ 0.335388 0.168234 0.999685 ] [ 0.370184 0.499552 0.224705 ] [ 0.629816 0.499552 0.775295 ] [ 0.251546 0.003442 0.508162 ] [ 0.748454 0.003442 0.491838 ] [ 0.5 0.248453 0.5 ] [ 0.5 0.751817 0.5 ] [ 0.169965 0.004302 0.020364 ] [ 0.830035 0.004302 0.979636 ] [ 0.008701 0.152335 0.176938 ] [ 0.991299 0.152335 0.823062 ] [ 0.212223 0.641421 0.178188 ] [ 0.787777 0.641421 0.821812 ] [ 0.866666 0.703562 0.177636 ] [ 0.133334 0.703562 0.822364 ] [ 0 0.490566 0 ] [ 0.153547 0.250774 0.405412 ] [ 0.846453 0.250774 0.594588 ] [ 0.147662 0.75666 0.405737 ] [ 0.852338 0.75666 0.594263 ] [ 0.098186 0.00186 0.598955 ] [ 0.901814 0.00186 0.401045 ] [ 0.900732 0.495877 0.406719 ] [ 0.099268 0.495877 0.593281 ] [ 0.669965 0.504302 0.020364 ] [ 0.330035 0.504302 0.979636 ] [ 0.508701 0.652335 0.176938 ] [ 0.491299 0.652335 0.823062 ] [ 0.712223 0.141421 0.178188 ] [ 0.287777 0.141421 0.821812 ] [ 0.366666 0.203562 0.177636 ] [ 0.633334 0.203562 0.822364 ] [ 0.5 0.990566 0 ] [ 0.653547 0.750774 0.405412 ] [ 0.346453 0.750774 0.594588 ] [ 0.647662 0.25666 0.405737 ] [ 0.352338 0.25666 0.594263 ] [ 0.598186 0.50186 0.598955 ] [ 0.401814 0.50186 0.401045 ] [ 0.400732 0.995877 0.406719 ] [ 0.599268 0.995877 0.593281 ] ] } "species" { "source-value" [ "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "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" 10.555624553 "source-unit" "angstrom" } "b" { "source-value" 6.08862244 "source-unit" "angstrom" } "c" { "source-value" 11.5740577899 "source-unit" "angstrom" } "beta" { "source-value" 98.6384964188 "source-unit" "degree" } }