{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-monoclinic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "C2/m" } "basis-atom-coordinates" { "source-value" [ [ 0.186066 0 0.344161 ] [ 0.813934 0 0.655839 ] [ 0.163739 0.5 0.838539 ] [ 0.836261 0.5 0.161461 ] [ 0.686066 0.5 0.344161 ] [ 0.313934 0.5 0.655839 ] [ 0.663739 0 0.838539 ] [ 0.336261 0 0.161461 ] [ 0.909199 0.5 0.483732 ] [ 0.992308 0 0.122522 ] [ 0.982151 0 0.370268 ] [ 0.910521 0.5 0.912037 ] [ 0.090801 0.5 0.516268 ] [ 0.089479 0.5 0.087963 ] [ 0.017849 0 0.629732 ] [ 0.007692 0 0.877478 ] [ 0.409199 0 0.483732 ] [ 0.492308 0.5 0.122522 ] [ 0.482151 0.5 0.370268 ] [ 0.410521 0 0.912037 ] [ 0.590801 0 0.516268 ] [ 0.589479 0 0.087963 ] [ 0.517849 0.5 0.629732 ] [ 0.507692 0.5 0.877478 ] [ 0.145012 0 0.040091 ] [ 0.838344 0 0.383776 ] [ 0.034134 0.5 0.277399 ] [ 0.161656 0 0.616224 ] [ 0.965866 0.5 0.722601 ] [ 0.854988 0 0.959909 ] [ 0.645012 0.5 0.040091 ] [ 0.338344 0.5 0.383776 ] [ 0.534134 0 0.277399 ] [ 0.661656 0.5 0.616224 ] [ 0.465866 0 0.722601 ] [ 0.354988 0.5 0.959909 ] ] } "species" { "source-value" [ "K" "K" "K" "K" "K" "K" "K" "K" "Ag" "Ag" "Ag" "Ag" "Ag" "Ag" "Ag" "Ag" "Ag" "Ag" "Ag" "Ag" "Ag" "Ag" "Ag" "Ag" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" ] } "cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "temperature" { "source-value" 0 "source-unit" "K" } "a" { "source-value" 18.2106241487 "source-unit" "angstrom" } "b" { "source-value" 4.49314776 "source-unit" "angstrom" } "c" { "source-value" 12.0644618537 "source-unit" "angstrom" } "beta" { "source-value" 108.334292883 "source-unit" "degree" } }