{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-tetragonal-crystal-npt" "instance-id" 1 "space-group" { "source-value" "I4/mmm" } "basis-atom-coordinates" { "source-value" [ [ 0.5 0.5 0.154295 ] [ 0.5 0.5 0.845705 ] [ 0.5 0.5 0 ] [ 0 0 0.654295 ] [ 0 0 0.345705 ] [ 0 0 0.5 ] [ 0 0 0.920916 ] [ 0 0 0.079084 ] [ 0.5 0.5 0.420916 ] [ 0.5 0.5 0.579084 ] [ 0 0 0.795552 ] [ 0 0 0.204448 ] [ 0.5 0.5 0.295552 ] [ 0.5 0.5 0.704448 ] [ 0 0.5 0.910043 ] [ 0.5 0 0.089957 ] [ 0.5 0 0.910043 ] [ 0 0.5 0.089957 ] [ 0 0 0 ] [ 0.5 0 0.410043 ] [ 0 0.5 0.589957 ] [ 0 0.5 0.410043 ] [ 0.5 0 0.589957 ] [ 0.5 0.5 0.5 ] ] } "species" { "source-value" [ "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "In" "In" "In" "In" "Br" "Br" "Br" "Br" "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" 4.32673551492 "source-unit" "angstrom" } "c" { "source-value" 26.5106506659 "source-unit" "angstrom" } }