{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-cubic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "I-43d" } "basis-atom-coordinates" { "source-value" [ [ 0.800142 0.800142 0.800142 ] [ 0.550142 0.449857 0.949858 ] [ 0.449857 0.949858 0.550142 ] [ 0.949858 0.550142 0.449857 ] [ 0.199857 0.699858 0.800142 ] [ 0.699858 0.800142 0.199857 ] [ 0.800142 0.199857 0.699858 ] [ 0.050143 0.050143 0.050143 ] [ 0.300143 0.300143 0.300143 ] [ 0.050142 0.949858 0.449858 ] [ 0.949858 0.449858 0.050142 ] [ 0.449858 0.050142 0.949858 ] [ 0.699858 0.199858 0.300143 ] [ 0.199858 0.300143 0.699858 ] [ 0.300143 0.699858 0.199858 ] [ 0.550142 0.550142 0.550142 ] [ 0.04102 0 0.75 ] [ 0.20898 0 0.75 ] [ 0.75 0.79102 0.5 ] [ 0.5 0.75 0.79102 ] [ 0.75 0.20898 0 ] [ 0 0.75 0.20898 ] [ 0.95898 0.5 0.75 ] [ 0.5 0.75 0.95898 ] [ 0.79102 0.5 0.75 ] [ 0.75 0.95898 0.5 ] [ 0.75 0.04102 0 ] [ 0 0.75 0.04102 ] [ 0.54102 0.5 0.25 ] [ 0.70898 0.5 0.25 ] [ 0.25 0.29102 0 ] [ 0 0.25 0.29102 ] [ 0.25 0.70898 0.5 ] [ 0.5 0.25 0.70898 ] [ 0.45898 0 0.25 ] [ 0 0.25 0.45898 ] [ 0.29102 0 0.25 ] [ 0.25 0.45898 0 ] [ 0.25 0.54102 0.5 ] [ 0.5 0.25 0.54102 ] ] } "species" { "source-value" [ "Lu" "Lu" "Lu" "Lu" "Lu" "Lu" "Lu" "Lu" "Lu" "Lu" "Lu" "Lu" "Lu" "Lu" "Lu" "Lu" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" ] } "cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "temperature" { "source-value" 0 "source-unit" "K" } "a" { "source-value" 8.01144586697 "source-unit" "angstrom" } }