{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-orthorhombic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "Pcma" } "basis-atom-coordinates" { "source-value" [ [ 0.607191 0.5 0.196911 ] [ 0.107191 0.5 0.303089 ] [ 0.392809 0.5 0.803089 ] [ 0.892809 0.5 0.696911 ] [ 0.57989 0 0.155093 ] [ 0.07989 0 0.344907 ] [ 0.42011 0 0.844907 ] [ 0.92011 0 0.655093 ] [ 0.5 0.775158 0.5 ] [ 0 0.224842 0 ] [ 0.5 0.224842 0.5 ] [ 0 0.775158 0 ] [ 0.586314 0.700263 0.97735 ] [ 0.086314 0.299737 0.52265 ] [ 0.413686 0.700263 0.02265 ] [ 0.913686 0.299737 0.47735 ] [ 0.413686 0.299737 0.02265 ] [ 0.913686 0.700263 0.47735 ] [ 0.586314 0.299737 0.97735 ] [ 0.086314 0.700263 0.52265 ] [ 0.798461 0 0.924084 ] [ 0.298461 0 0.575916 ] [ 0.201539 0 0.075916 ] [ 0.701539 0 0.424084 ] [ 0.737717 0.5 0.940286 ] [ 0.237717 0.5 0.559714 ] [ 0.262283 0.5 0.059714 ] [ 0.762283 0.5 0.440286 ] [ 0.115327 0.745683 0.814125 ] [ 0.615327 0.254317 0.685875 ] [ 0.884673 0.745683 0.185875 ] [ 0.384673 0.254317 0.314125 ] [ 0.884673 0.254317 0.185875 ] [ 0.384673 0.745683 0.314125 ] [ 0.115327 0.254317 0.814125 ] [ 0.615327 0.745683 0.685875 ] [ 0.5 0.767196 0 ] [ 0 0.232804 0.5 ] [ 0.5 0.232804 0 ] [ 0 0.767196 0.5 ] ] } "species" { "source-value" [ "K" "K" "K" "K" "K" "K" "K" "K" "Hg" "Hg" "Hg" "Hg" "H" "H" "H" "H" "H" "H" "H" "H" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "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" 8.48214623 "source-unit" "angstrom" } "b" { "source-value" 9.0408246 "source-unit" "angstrom" } "c" { "source-value" 11.92697554 "source-unit" "angstrom" } }