{ "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 0.832454 ] [ 0.5 0.5 0.167546 ] [ 0.5 0.5 0.5 ] [ 0 0 0.339812 ] [ 0 0 0.660188 ] [ 0 0 0 ] [ 0 0.5 0.629305 ] [ 0.5 0 0.370695 ] [ 0 0.5 0 ] [ 0.5 0 0.629305 ] [ 0 0 0.170926 ] [ 0 0 0.829074 ] [ 0 0.5 0.370695 ] [ 0.5 0 0 ] ] } "species" { "source-value" [ "Ba" "Ba" "Pr" "Cu" "Cu" "Cu" "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" 3.97595451 "source-unit" "angstrom" } "c" { "source-value" 11.72950421 "source-unit" "angstrom" } }