{ "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" [ [ 0.756589 0.5 0.917894 ] [ 0.243411 0.5 0.082106 ] [ 0.879569 0.5 0.908065 ] [ 0.120431 0.5 0.091935 ] [ 0.256589 0 0.917894 ] [ 0.743411 0 0.082106 ] [ 0.379569 0 0.908065 ] [ 0.620431 0 0.091935 ] [ 0.227638 0 0.172202 ] [ 0.772362 0 0.827798 ] [ 0.727638 0.5 0.172202 ] [ 0.272362 0.5 0.827798 ] [ 0 0 0 ] [ 0.5 0.5 0 ] [ 0.130334 0 0.806498 ] [ 0.965213 0 0.812071 ] [ 0.690521 0.5 0.614246 ] [ 0.099839 0.5 0.918607 ] [ 0.809758 0 0.692021 ] [ 0.900161 0.5 0.081393 ] [ 0.869666 0 0.193502 ] [ 0.190242 0 0.307979 ] [ 0.623202 0 0.633847 ] [ 0.034787 0 0.187929 ] [ 0.309479 0.5 0.385754 ] [ 0.376798 0 0.366153 ] [ 0.630334 0.5 0.806498 ] [ 0.465213 0.5 0.812071 ] [ 0.190521 0 0.614246 ] [ 0.599839 0 0.918607 ] [ 0.309758 0.5 0.692021 ] [ 0.400161 0 0.081393 ] [ 0.369666 0.5 0.193502 ] [ 0.690242 0.5 0.307979 ] [ 0.123202 0.5 0.633847 ] [ 0.534787 0.5 0.187929 ] [ 0.809479 0 0.385754 ] [ 0.876798 0.5 0.366153 ] ] } "species" { "source-value" [ "Nb" "Nb" "Nb" "Nb" "Nb" "Nb" "Nb" "Nb" "Co" "Co" "Co" "Co" "Pd" "Pd" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "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" 36.8423086613 "source-unit" "angstrom" } "b" { "source-value" 3.43618051873 "source-unit" "angstrom" } "c" { "source-value" 19.3739511567 "source-unit" "angstrom" } "beta" { "source-value" 159.781804632 "source-unit" "degree" } }