{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-tetragonal-crystal-npt" "instance-id" 1 "space-group" { "source-value" "I4/m" } "basis-atom-coordinates" { "source-value" [ [ 0.5 0 0.75 ] [ 0 0.5 0.75 ] [ 0 0.5 0.25 ] [ 0.5 0 0.25 ] [ 0 0 0 ] [ 0.5 0.5 0.5 ] [ 0.5 0.5 0 ] [ 0 0 0.5 ] [ 0.770281 0.688488 0 ] [ 0.311512 0.770281 0 ] [ 0.688488 0.229719 0 ] [ 0.229719 0.311512 0 ] [ 0.5 0.5 0.766845 ] [ 0.5 0.5 0.233155 ] [ 0.270281 0.188488 0.5 ] [ 0.811512 0.270281 0.5 ] [ 0.188488 0.729719 0.5 ] [ 0.729719 0.811512 0.5 ] [ 0 0 0.266845 ] [ 0 0 0.733155 ] ] } "species" { "source-value" [ "Ba" "Ba" "Ba" "Ba" "Nd" "Nd" "Mo" "Mo" "O" "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" 6.07366727984 "source-unit" "angstrom" } "c" { "source-value" 8.75839583096 "source-unit" "angstrom" } }