{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-tetragonal-crystal-npt" "instance-id" 1 "space-group" { "source-value" "I4/mcm" } "basis-atom-coordinates" { "source-value" [ [ 0 0 0.75 ] [ 0.5 0.5 0.75 ] [ 0.5 0.5 0.25 ] [ 0 0 0.25 ] [ 0.661886 0.838114 0 ] [ 0.161886 0.661886 0 ] [ 0.838114 0.338114 0 ] [ 0.338114 0.161886 0 ] [ 0.161886 0.338114 0.5 ] [ 0.661886 0.161886 0.5 ] [ 0.338114 0.838114 0.5 ] [ 0.838114 0.661886 0.5 ] [ 0 0.5 0.75 ] [ 0.5 0 0.75 ] [ 0.5 0 0.25 ] [ 0 0.5 0.25 ] [ 0.349904 0.849904 0.13315 ] [ 0.349904 0.849904 0.86685 ] [ 0.650096 0.150096 0.86685 ] [ 0.849904 0.650096 0.86685 ] [ 0.150096 0.349904 0.86685 ] [ 0.150096 0.349904 0.13315 ] [ 0.849904 0.650096 0.13315 ] [ 0.650096 0.150096 0.13315 ] [ 0 0 0 ] [ 0.5 0.5 0 ] [ 0.849904 0.349904 0.63315 ] [ 0.849904 0.349904 0.36685 ] [ 0.150096 0.650096 0.36685 ] [ 0.349904 0.150096 0.36685 ] [ 0.650096 0.849904 0.36685 ] [ 0.650096 0.849904 0.63315 ] [ 0.349904 0.150096 0.63315 ] [ 0.150096 0.650096 0.63315 ] [ 0.5 0.5 0.5 ] [ 0 0 0.5 ] ] } "species" { "source-value" [ "Ba" "Ba" "Ba" "Ba" "Nd" "Nd" "Nd" "Nd" "Nd" "Nd" "Nd" "Nd" "Mn" "Mn" "Mn" "Mn" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" ] } "cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "temperature" { "source-value" 0 "source-unit" "K" } "a" { "source-value" 7.92389793436 "source-unit" "angstrom" } "c" { "source-value" 13.7567852853 "source-unit" "angstrom" } }