{ "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" [ [ 0.83661 0.33661 0 ] [ 0.33661 0.16339 0 ] [ 0.66339 0.83661 0 ] [ 0.16339 0.66339 0 ] [ 0 0 0.25 ] [ 0.5 0.5 0.25 ] [ 0.33661 0.83661 0.5 ] [ 0.83661 0.66339 0.5 ] [ 0.16339 0.33661 0.5 ] [ 0.66339 0.16339 0.5 ] [ 0.5 0.5 0.75 ] [ 0 0 0.75 ] [ 0.5 0 0.25 ] [ 0 0.5 0.25 ] [ 0 0.5 0.75 ] [ 0.5 0 0.75 ] [ 0.647813 0.147813 0.847705 ] [ 0.647813 0.147813 0.152295 ] [ 0.352187 0.852187 0.152295 ] [ 0.852187 0.647813 0.152295 ] [ 0.147813 0.352187 0.152295 ] [ 0.147813 0.352187 0.847705 ] [ 0.852187 0.647813 0.847705 ] [ 0.352187 0.852187 0.847705 ] [ 0 0 0 ] [ 0.5 0.5 0 ] [ 0.147813 0.647813 0.347705 ] [ 0.147813 0.647813 0.652295 ] [ 0.852187 0.352187 0.652295 ] [ 0.352187 0.147813 0.652295 ] [ 0.647813 0.852187 0.652295 ] [ 0.647813 0.852187 0.347705 ] [ 0.352187 0.147813 0.347705 ] [ 0.852187 0.352187 0.347705 ] [ 0.5 0.5 0.5 ] [ 0 0 0.5 ] ] } "species" { "source-value" [ "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ti" "Ti" "Ti" "Ti" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" ] } "cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "temperature" { "source-value" 0 "source-unit" "K" } "a" { "source-value" 8.55994829 "source-unit" "angstrom" } "c" { "source-value" 13.95438625 "source-unit" "angstrom" } }