{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-tetragonal-crystal-npt" "instance-id" 1 "space-group" { "source-value" "P4_2/nmc" } "basis-atom-coordinates" { "source-value" [ [ 0.75 0.022571 0.660065 ] [ 0.75 0.477429 0.660065 ] [ 0.530411 0.75 0.8554 ] [ 0.522571 0.25 0.839935 ] [ 0.25 0.977429 0.339935 ] [ 0.022571 0.75 0.160065 ] [ 0.75 0.969589 0.3554 ] [ 0.25 0.522571 0.339935 ] [ 0.030411 0.25 0.1446 ] [ 0.969589 0.75 0.8554 ] [ 0.75 0.530411 0.3554 ] [ 0.25 0.469589 0.6446 ] [ 0.977429 0.25 0.839935 ] [ 0.469589 0.25 0.1446 ] [ 0.477429 0.75 0.160065 ] [ 0.25 0.030411 0.6446 ] [ 0.493565 0.75 0.468846 ] [ 0.25 0.506435 0.031154 ] [ 0.75 0.493565 0.968846 ] [ 0.25 0.993565 0.031154 ] [ 0.506435 0.25 0.531154 ] [ 0.993565 0.25 0.531154 ] [ 0.75 0.006435 0.968846 ] [ 0.006435 0.75 0.468846 ] [ 0.006755 0.25 0.661243 ] [ 0.75 0.506755 0.838757 ] [ 0.493245 0.25 0.661243 ] [ 0.25 0.493245 0.161243 ] [ 0.993245 0.75 0.338757 ] [ 0.25 0.006755 0.161243 ] [ 0.75 0.993245 0.838757 ] [ 0.506755 0.75 0.338757 ] ] } "species" { "source-value" [ "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Li" "N" "N" "N" "N" "N" "N" "N" "N" ] } "cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "temperature" { "source-value" 0 "source-unit" "K" } "a" { "source-value" 8.2686266 "source-unit" "angstrom" } "c" { "source-value" 15.50168586 "source-unit" "angstrom" } }