{ "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" [ [ 0.500513 0.992819 0.749607 ] [ 0.999487 0.492819 0.750393 ] [ 0.499487 0.007181 0.250393 ] [ 0.000513 0.507181 0.249607 ] [ 0 0 0.5 ] [ 0.5 0.5 0 ] [ 0 0 0 ] [ 0.5 0.5 0.5 ] [ 0.83378 0.792685 0.999844 ] [ 0.66622 0.292685 0.500156 ] [ 0.16622 0.207315 0.000156 ] [ 0.33378 0.707315 0.499844 ] [ 0.207748 0.83393 0.001164 ] [ 0.292252 0.33393 0.498836 ] [ 0.792252 0.16607 0.998836 ] [ 0.707748 0.66607 0.501164 ] [ 0.999226 0.999626 0.187312 ] [ 0.500774 0.499626 0.312688 ] [ 0.000774 0.000374 0.812688 ] [ 0.499226 0.500374 0.687312 ] [ 0.738109 0.672846 0.000115 ] [ 0.761891 0.172846 0.499885 ] [ 0.261891 0.327154 0.999885 ] [ 0.238109 0.827154 0.500115 ] [ 0.327328 0.737686 0.002104 ] [ 0.172672 0.237686 0.497896 ] [ 0.672672 0.262314 0.997896 ] [ 0.827328 0.762314 0.502104 ] [ 0.00174 0.002209 0.704612 ] [ 0.49826 0.502209 0.795388 ] [ 0.99826 0.997791 0.295388 ] [ 0.50174 0.497791 0.204612 ] ] } "species" { "source-value" [ "Cs" "Cs" "Cs" "Cs" "Li" "Li" "Cr" "Cr" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" ] } "cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "temperature" { "source-value" 0 "source-unit" "K" } "a" { "source-value" 7.65155836898 "source-unit" "angstrom" } "b" { "source-value" 7.67663414 "source-unit" "angstrom" } "c" { "source-value" 10.8770685815 "source-unit" "angstrom" } "beta" { "source-value" 90.1070153542 "source-unit" "degree" } }