{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-monoclinic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "Pm" } "basis-atom-coordinates" { "source-value" [ [ 0.773132 0 0.737501 ] [ 0.266423 0 0.259186 ] [ 0.228841 0.749996 0.26613 ] [ 0.759195 0.750015 0.769071 ] [ 0.240996 0.5 0.230967 ] [ 0.771039 0.5 0.734239 ] [ 0.228841 0.250004 0.26613 ] [ 0.759195 0.249985 0.769071 ] [ 0.102016 0 0.691843 ] [ 0.198335 0 0.91067 ] [ 0.317955 0 0.593244 ] [ 0.419457 0 0.812067 ] [ 0.682094 0.749965 0.413357 ] [ 0.583337 0.749868 0.191561 ] [ 0.80279 0.749996 0.096511 ] [ 0.900266 0.750086 0.311878 ] [ 0.100058 0.5 0.688242 ] [ 0.197655 0.5 0.903548 ] [ 0.318293 0.5 0.586768 ] [ 0.417122 0.5 0.808532 ] [ 0.583337 0.250132 0.191561 ] [ 0.682094 0.250035 0.413357 ] [ 0.80279 0.250004 0.096511 ] [ 0.900266 0.249914 0.311878 ] [ 0.121494 0 0.102922 ] [ 0.610545 0 0.888793 ] [ 0.395158 0 0.397997 ] [ 0.90689 0 0.612577 ] [ 0.09604 0.75004 0.390639 ] [ 0.605474 0.750015 0.604755 ] [ 0.392228 0.749885 0.114059 ] [ 0.882988 0.749999 0.901275 ] [ 0.117293 0.5 0.098819 ] [ 0.394816 0.5 0.395338 ] [ 0.608196 0.5 0.885953 ] [ 0.904321 0.5 0.609621 ] [ 0.09604 0.24996 0.390639 ] [ 0.392228 0.250115 0.114059 ] [ 0.605474 0.249985 0.604755 ] [ 0.882988 0.250001 0.901275 ] ] } "species" { "source-value" [ "H" "H" "H" "H" "H" "H" "H" "H" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "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" 6.09153703 "source-unit" "angstrom" } "b" { "source-value" 11.47085137 "source-unit" "angstrom" } "c" { "source-value" 6.09192104 "source-unit" "angstrom" } "beta" { "source-value" 90.01201863 "source-unit" "degree" } }