{ "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" [ [ 0.671017 0 0.112686 ] [ 0 0.672102 0.5 ] [ 0 0.327898 0.5 ] [ 0.328983 0 0.887314 ] [ 0.171017 0.5 0.112686 ] [ 0.5 0.172102 0.5 ] [ 0.5 0.827898 0.5 ] [ 0.828983 0.5 0.887314 ] [ 0.767579 0 0.689112 ] [ 0 0.810747 0 ] [ 0 0.189253 0 ] [ 0.232421 0 0.310888 ] [ 0.267579 0.5 0.689112 ] [ 0.5 0.310747 0 ] [ 0.5 0.689253 0 ] [ 0.732421 0.5 0.310888 ] [ 0.862289 0 0.052971 ] [ 0.628267 0 0.417029 ] [ 0.096926 0.179296 0.327101 ] [ 0.096926 0.820704 0.327101 ] [ 0.12773 0.352949 0.867618 ] [ 0.12773 0.647051 0.867618 ] [ 0.87227 0.352949 0.132382 ] [ 0.87227 0.647051 0.132382 ] [ 0.903074 0.820704 0.672899 ] [ 0.903074 0.179296 0.672899 ] [ 0.371733 0 0.582971 ] [ 0.137711 0 0.947029 ] [ 0.362289 0.5 0.052971 ] [ 0.128267 0.5 0.417029 ] [ 0.596926 0.679296 0.327101 ] [ 0.596926 0.320704 0.327101 ] [ 0.62773 0.852949 0.867618 ] [ 0.62773 0.147051 0.867618 ] [ 0.37227 0.852949 0.132382 ] [ 0.37227 0.147051 0.132382 ] [ 0.403074 0.320704 0.672899 ] [ 0.403074 0.679296 0.672899 ] [ 0.871733 0.5 0.582971 ] [ 0.637711 0.5 0.947029 ] ] } "species" { "source-value" [ "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Mn" "Mn" "Mn" "Mn" "Mn" "Mn" "Mn" "Mn" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" ] } "cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "temperature" { "source-value" 0 "source-unit" "K" } "a" { "source-value" 9.88542008 "source-unit" "angstrom" } "b" { "source-value" 8.9651498 "source-unit" "angstrom" } "c" { "source-value" 5.92977961 "source-unit" "angstrom" } "beta" { "source-value" 92.16528125 "source-unit" "degree" } }