{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-tetragonal-crystal-npt" "instance-id" 1 "space-group" { "source-value" "P4/mmm" } "basis-atom-coordinates" { "source-value" [ [ 0.5 0.5 0.233747 ] [ 0.5 0.5 0.766253 ] [ 0.5 0.5 0 ] [ 0.5 0.5 0.5 ] [ 0 0 0.625631 ] [ 0 0 0.374369 ] [ 0 0 0.106502 ] [ 0 0 0.893498 ] [ 0.5 0 0.612548 ] [ 0 0.5 0.612548 ] [ 0.5 0 0.904347 ] [ 0 0.5 0.095653 ] [ 0.5 0 0.095653 ] [ 0 0.5 0.387452 ] [ 0 0 0.258188 ] [ 0 0 0.741812 ] [ 0 0 0.5 ] [ 0.5 0 0.387452 ] [ 0 0.5 0.904347 ] ] } "species" { "source-value" [ "Ba" "Ba" "Nd" "Nd" "Ti" "Ti" "Cu" "Cu" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" ] } "cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "temperature" { "source-value" 0 "source-unit" "K" } "a" { "source-value" 3.93789264 "source-unit" "angstrom" } "c" { "source-value" 16.03637035 "source-unit" "angstrom" } }