{ "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" [ [ 0.72285 0.77715 0.5 ] [ 0.72285 0.22285 0 ] [ 0.27715 0.77715 0 ] [ 0.77715 0.72285 0 ] [ 0 0 0.5 ] [ 0 0 0 ] [ 0.22285 0.27715 0 ] [ 0.22285 0.72285 0.5 ] [ 0.77715 0.27715 0.5 ] [ 0.27715 0.22285 0.5 ] [ 0.5 0.5 0 ] [ 0.5 0.5 0.5 ] [ 0 0.758899 0.25 ] [ 0.241101 0 0.25 ] [ 0.758899 0 0.25 ] [ 0 0.241101 0.25 ] [ 0 0.241101 0.75 ] [ 0.758899 0 0.75 ] [ 0.241101 0 0.75 ] [ 0 0.758899 0.75 ] [ 0.5 0.258899 0.75 ] [ 0.741101 0.5 0.75 ] [ 0.258899 0.5 0.75 ] [ 0.5 0.741101 0.75 ] [ 0.5 0.741101 0.25 ] [ 0.258899 0.5 0.25 ] [ 0.741101 0.5 0.25 ] [ 0.5 0.258899 0.25 ] [ 0.896302 0.603698 0.5 ] [ 0.896302 0.396302 0 ] [ 0.603698 0.103698 0.5 ] [ 0.603698 0.896302 0 ] [ 0.5 0 0.75 ] [ 0.5 0 0.25 ] [ 0.396302 0.103698 0 ] [ 0.396302 0.896302 0.5 ] [ 0.103698 0.603698 0 ] [ 0.103698 0.396302 0.5 ] [ 0 0.5 0.25 ] [ 0 0.5 0.75 ] [ 0.998619 0.262421 0 ] [ 0.001381 0.737579 0 ] [ 0.737579 0.998619 0 ] [ 0.262421 0.001381 0 ] [ 0.998619 0.737579 0.5 ] [ 0.262421 0.998619 0.5 ] [ 0.737579 0.001381 0.5 ] [ 0.001381 0.262421 0.5 ] [ 0.127496 0.872504 0.25 ] [ 0.127496 0.127496 0.25 ] [ 0.872504 0.872504 0.25 ] [ 0.872504 0.127496 0.25 ] [ 0.872504 0.127496 0.75 ] [ 0.872504 0.872504 0.75 ] [ 0.127496 0.127496 0.75 ] [ 0.127496 0.872504 0.75 ] [ 0.883974 0.383974 0.230712 ] [ 0.616026 0.116026 0.730712 ] [ 0.616026 0.883974 0.230712 ] [ 0.883974 0.616026 0.730712 ] [ 0.616026 0.883974 0.769288 ] [ 0.616026 0.116026 0.269288 ] [ 0.883974 0.383974 0.769288 ] [ 0.883974 0.616026 0.269288 ] [ 0.498619 0.762421 0.5 ] [ 0.501381 0.237579 0.5 ] [ 0.237579 0.498619 0.5 ] [ 0.762421 0.501381 0.5 ] [ 0.498619 0.237579 0 ] [ 0.762421 0.498619 0 ] [ 0.237579 0.501381 0 ] [ 0.501381 0.762421 0 ] [ 0.627496 0.372504 0.75 ] [ 0.627496 0.627496 0.75 ] [ 0.372504 0.372504 0.75 ] [ 0.372504 0.627496 0.75 ] [ 0.372504 0.627496 0.25 ] [ 0.372504 0.372504 0.25 ] [ 0.627496 0.627496 0.25 ] [ 0.627496 0.372504 0.25 ] [ 0.383974 0.883974 0.730712 ] [ 0.116026 0.616026 0.230712 ] [ 0.116026 0.383974 0.730712 ] [ 0.383974 0.116026 0.230712 ] [ 0.116026 0.383974 0.269288 ] [ 0.116026 0.616026 0.769288 ] [ 0.383974 0.883974 0.269288 ] [ 0.383974 0.116026 0.769288 ] ] } "species" { "source-value" [ "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Sc" "Sc" "Sc" "Sc" "Sc" "Sc" "Sc" "Sc" "Sc" "Sc" "Sc" "Sc" "Sc" "Sc" "Sc" "Sc" "Cu" "Cu" "Cu" "Cu" "Cu" "Cu" "Cu" "Cu" "Cu" "Cu" "Cu" "Cu" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "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" 12.0347284718 "source-unit" "angstrom" } "c" { "source-value" 8.46111751208 "source-unit" "angstrom" } }