{ "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 0.5 0 ] [ 0 0.5 0.5 ] [ 0.5 0 0 ] [ 0.5 0 0.5 ] [ 0.210976 0 0.810946 ] [ 0.789024 0 0.189054 ] [ 0.710976 0.5 0.810946 ] [ 0.289024 0.5 0.189054 ] [ 0.929543 0.5 0.243337 ] [ 0.134602 0 0.057902 ] [ 0.070457 0.5 0.756663 ] [ 0.865398 0 0.942098 ] [ 0.429543 0 0.243337 ] [ 0.634602 0.5 0.057902 ] [ 0.570457 0 0.756663 ] [ 0.365398 0.5 0.942098 ] [ 0.134608 0 0.42949 ] [ 0.865392 0 0.57051 ] [ 0.634608 0.5 0.42949 ] [ 0.365392 0.5 0.57051 ] ] } "species" { "source-value" [ "Mn" "Mn" "Mn" "Mn" "Bi" "Bi" "Bi" "Bi" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "I" "I" "I" "I" ] } "cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "temperature" { "source-value" 0 "source-unit" "K" } "a" { "source-value" 13.5366117353 "source-unit" "angstrom" } "b" { "source-value" 4.13355686 "source-unit" "angstrom" } "c" { "source-value" 10.1584675845 "source-unit" "angstrom" } "beta" { "source-value" 91.8627527931 "source-unit" "degree" } }