{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-tetragonal-crystal-npt" "instance-id" 1 "space-group" { "source-value" "P4_2/mnm" } "basis-atom-coordinates" { "source-value" [ [ 0 0 0 ] [ 0.5 0.5 0.5 ] [ 0 0 0.331799 ] [ 0 0 0.668201 ] [ 0.5 0.5 0.168201 ] [ 0.5 0.5 0.831799 ] [ 0.205176 0.794824 0.179748 ] [ 0.205176 0.794824 0.820252 ] [ 0.182359 0.817641 0.5 ] [ 0.317641 0.317641 0 ] [ 0.294824 0.294824 0.320252 ] [ 0.294824 0.294824 0.679748 ] [ 0.705176 0.705176 0.320252 ] [ 0.705176 0.705176 0.679748 ] [ 0.682359 0.682359 0 ] [ 0.817641 0.182359 0.5 ] [ 0.794824 0.205176 0.179748 ] [ 0.794824 0.205176 0.820252 ] ] } "species" { "source-value" [ "Ba" "Ba" "Ca" "Ca" "Ca" "Ca" "I" "I" "I" "I" "I" "I" "I" "I" "I" "I" "I" "I" ] } "cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "temperature" { "source-value" 0 "source-unit" "K" } "a" { "source-value" 7.694702 "source-unit" "angstrom" } "c" { "source-value" 14.695425 "source-unit" "angstrom" } }