{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-orthorhombic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "Pcmm" } "basis-atom-coordinates" { "source-value" [ [ 0.5 0.509254 0.75 ] [ 0.5 0.490746 0.25 ] [ 0 0.882678 0.36126 ] [ 0.792857 0 0.5 ] [ 0.207143 0 0 ] [ 0 0.117322 0.63874 ] [ 0 0.117322 0.86126 ] [ 0.207143 0 0.5 ] [ 0 0.882678 0.13874 ] [ 0.792857 0 0 ] [ 0.5 0.128425 0.084154 ] [ 0 0.207417 0.413139 ] [ 0.251399 0.692706 0.076726 ] [ 0.748601 0.692706 0.076726 ] [ 0 0.395611 0.75 ] [ 0.233611 0.989191 0.75 ] [ 0.748601 0.307294 0.923274 ] [ 0.251399 0.307294 0.576726 ] [ 0 0.792583 0.586861 ] [ 0.748601 0.692706 0.423274 ] [ 0.251399 0.692706 0.423274 ] [ 0 0.604389 0.25 ] [ 0.233611 0.010809 0.25 ] [ 0.5 0.128425 0.415846 ] [ 0.766389 0.010809 0.25 ] [ 0 0.792583 0.913139 ] [ 0.251399 0.307294 0.923274 ] [ 0.748601 0.307294 0.576726 ] [ 0 0.207417 0.086861 ] [ 0.766389 0.989191 0.75 ] [ 0.5 0.871575 0.915846 ] [ 0.5 0.871575 0.584154 ] ] } "species" { "source-value" [ "Cs" "Cs" "Nb" "Nb" "Nb" "Nb" "Nb" "Nb" "Nb" "Nb" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" ] } "cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "temperature" { "source-value" 0 "source-unit" "K" } "a" { "source-value" 7.43348319 "source-unit" "angstrom" } "b" { "source-value" 7.47401806 "source-unit" "angstrom" } "c" { "source-value" 17.08945621 "source-unit" "angstrom" } }