{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-triclinic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "P-1" } "basis-atom-coordinates" { "source-value" [ [ 0.166838 0.850443 0.991947 ] [ 0.833162 0.149557 0.008053 ] [ 0.349815 0.12223 0.306281 ] [ 0.157757 0.252194 0.776144 ] [ 0.758771 0.36075 0.765648 ] [ 0.869115 0.173143 0.482299 ] [ 0.130885 0.826857 0.517701 ] [ 0.241229 0.63925 0.234352 ] [ 0.842243 0.747806 0.223856 ] [ 0.650184 0.87777 0.693719 ] [ 0.863599 0.157658 0.684089 ] [ 0.851339 0.145341 0.808039 ] [ 0.136401 0.842342 0.315911 ] [ 0.148661 0.854659 0.191961 ] [ 0.609215 0.983916 0.246941 ] [ 0.407664 0.707746 0.026252 ] [ 0.75448 0.416241 0.525799 ] [ 0.814061 0.812639 0.983029 ] [ 0.390785 0.016084 0.753059 ] [ 0.185939 0.187361 0.016971 ] [ 0.212946 0.187197 0.534482 ] [ 0.484021 0.476358 0.268565 ] [ 0.592336 0.292254 0.973748 ] [ 0.24552 0.583759 0.474201 ] [ 0.973371 0.846081 0.73936 ] [ 0.026629 0.153919 0.26064 ] [ 0 0.5 0 ] [ 0.515979 0.523642 0.731435 ] [ 0.787054 0.812803 0.465518 ] [ 0.5 0 0.5 ] [ 0.882205 0.443449 0.255113 ] [ 0.117795 0.556551 0.744887 ] ] } "species" { "source-value" [ "Ce" "Ce" "Ce" "Ce" "Ce" "Ce" "Ce" "Ce" "Ce" "Ce" "C" "C" "C" "C" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "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" 8.66068412 "source-unit" "angstrom" } "b" { "source-value" 8.94532776 "source-unit" "angstrom" } "c" { "source-value" 11.77699435 "source-unit" "angstrom" } "alpha" { "source-value" 94.42816614 "source-unit" "degree" } "beta" { "source-value" 94.38319338 "source-unit" "degree" } "gamma" { "source-value" 114.6868032 "source-unit" "degree" } }