{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-monoclinic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "P2/c" } "basis-atom-coordinates" { "source-value" [ [ 0.5 0.271803 0.25 ] [ 0.5 0.728197 0.75 ] [ 0 0.829568 0.25 ] [ 0 0.170432 0.75 ] [ 0.75685 0.5605 0.092692 ] [ 0.752636 0.943004 0.488912 ] [ 0.75685 0.4395 0.592692 ] [ 0.752636 0.056996 0.988912 ] [ 0.247364 0.943004 0.011088 ] [ 0.24315 0.5605 0.407308 ] [ 0.247364 0.056996 0.511088 ] [ 0.24315 0.4395 0.907308 ] ] } "species" { "source-value" [ "Ba" "Ba" "Ca" "Ca" "I" "I" "I" "I" "I" "I" "I" "I" ] } "cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "temperature" { "source-value" 0 "source-unit" "K" } "a" { "source-value" 8.03718262 "source-unit" "angstrom" } "b" { "source-value" 8.34050063 "source-unit" "angstrom" } "c" { "source-value" 8.32703182 "source-unit" "angstrom" } "beta" { "source-value" 100.88422408 "source-unit" "degree" } }