{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-orthorhombic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "Pmcb" } "basis-atom-coordinates" { "source-value" [ [ 0 0.901266 0.62273 ] [ 0 0.098734 0.37727 ] [ 0 0.401266 0.87727 ] [ 0 0.436182 0.42773 ] [ 0 0.936182 0.07227 ] [ 0 0.063818 0.92773 ] [ 0 0.563818 0.57227 ] [ 0 0.598734 0.12273 ] [ 0.5 0.257613 0.107891 ] [ 0.5 0.975421 0.235395 ] [ 0.5 0.024579 0.764605 ] [ 0.5 0.757613 0.392109 ] [ 0.5 0.524579 0.735395 ] [ 0.5 0.242387 0.607891 ] [ 0.5 0.742387 0.892109 ] [ 0.5 0.475421 0.264605 ] [ 0.5 0.487108 0.604146 ] [ 0.5 0.503726 0.866996 ] [ 0.5 0.496274 0.133004 ] [ 0.5 0.003726 0.633004 ] [ 0.5 0.996274 0.366996 ] [ 0.5 0.012892 0.104146 ] [ 0.5 0.512892 0.395854 ] [ 0.5 0.987108 0.895854 ] [ 0 0.267743 0.983549 ] [ 0 0.767743 0.516451 ] [ 0 0.749723 0.225305 ] [ 0 0.249723 0.274695 ] [ 0 0.732257 0.016451 ] [ 0 0.232257 0.483549 ] [ 0 0.750277 0.725305 ] [ 0 0.250277 0.774695 ] ] } "species" { "source-value" [ "Cu" "Cu" "Cu" "Cu" "Cu" "Cu" "Cu" "Cu" "Hg" "Hg" "Hg" "Hg" "Hg" "Hg" "Hg" "Hg" "S" "S" "S" "S" "S" "S" "S" "S" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" ] } "cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "temperature" { "source-value" 0 "source-unit" "K" } "a" { "source-value" 4.05619674 "source-unit" "angstrom" } "b" { "source-value" 9.98551717 "source-unit" "angstrom" } "c" { "source-value" 18.39898074 "source-unit" "angstrom" } }