{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-orthorhombic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "Pmnb" } "basis-atom-coordinates" { "source-value" [ [ 0.75 0.337163 0.559533 ] [ 0.25 0.662837 0.440467 ] [ 0.75 0.837163 0.940467 ] [ 0.25 0.162837 0.059533 ] [ 0.452168 0.883099 0.694147 ] [ 0.952168 0.116901 0.305853 ] [ 0.047832 0.383099 0.805853 ] [ 0.547832 0.616901 0.194147 ] [ 0.547832 0.116901 0.305853 ] [ 0.047832 0.883099 0.694147 ] [ 0.952168 0.616901 0.194147 ] [ 0.452168 0.383099 0.805853 ] [ 0.75 0.965202 0.279408 ] [ 0.25 0.034798 0.720592 ] [ 0.75 0.465202 0.220592 ] [ 0.25 0.534798 0.779408 ] [ 0.75 0.018938 0.386687 ] [ 0.25 0.981062 0.613313 ] [ 0.75 0.518938 0.113313 ] [ 0.25 0.481062 0.886687 ] [ 0.25 0.44627 0.820835 ] [ 0.75 0.55373 0.179165 ] [ 0.25 0.94627 0.679165 ] [ 0.75 0.05373 0.320835 ] [ 0.75 0.234726 0.720199 ] [ 0.25 0.765274 0.279801 ] [ 0.75 0.734726 0.779801 ] [ 0.25 0.265274 0.220199 ] [ 0.25 0.172003 0.504519 ] [ 0.75 0.827997 0.495481 ] [ 0.25 0.672003 0.995481 ] [ 0.75 0.327997 0.004519 ] [ 0.75 0.474057 0.401532 ] [ 0.25 0.525943 0.598468 ] [ 0.75 0.974057 0.098468 ] [ 0.25 0.025943 0.901532 ] ] } "species" { "source-value" [ "Cd" "Cd" "Cd" "Cd" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "N" "N" "N" "N" "Cl" "Cl" "Cl" "Cl" "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" 4.0873922 "source-unit" "angstrom" } "b" { "source-value" 9.32445852 "source-unit" "angstrom" } "c" { "source-value" 14.92120356 "source-unit" "angstrom" } }