{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-tetragonal-crystal-npt" "instance-id" 1 "space-group" { "source-value" "I4_1/amd" } "basis-atom-coordinates" { "source-value" [ [ 0.75 0.25 0.75 ] [ 0 0.5 0 ] [ 0 0 0 ] [ 0.25 0.25 0.75 ] [ 0.25 0.75 0.25 ] [ 0.5 0 0.5 ] [ 0.5 0.5 0.5 ] [ 0.75 0.75 0.25 ] [ 0 0.25 0.567358 ] [ 0 0.25 0.182642 ] [ 0.5 0.25 0.932642 ] [ 0.5 0.25 0.317358 ] [ 0.5 0.75 0.067358 ] [ 0.5 0.75 0.682642 ] [ 0 0.75 0.432642 ] [ 0 0.75 0.817358 ] [ 0.188375 0.061625 0.875 ] [ 0.811625 0.438375 0.875 ] [ 0.188375 0.438375 0.875 ] [ 0.311625 0.561625 0.375 ] [ 0 0.25 0.664775 ] [ 0 0.25 0.085225 ] [ 0.311625 0.438375 0.625 ] [ 0.688375 0.061625 0.625 ] [ 0.311625 0.061625 0.625 ] [ 0.188375 0.938375 0.125 ] [ 0.5 0.25 0.835225 ] [ 0.5 0.25 0.414775 ] [ 0.688375 0.561625 0.375 ] [ 0.311625 0.938375 0.375 ] [ 0.688375 0.938375 0.375 ] [ 0.811625 0.061625 0.875 ] [ 0.5 0.75 0.164775 ] [ 0.5 0.75 0.585225 ] [ 0.811625 0.938375 0.125 ] [ 0.188375 0.561625 0.125 ] [ 0.811625 0.561625 0.125 ] [ 0.688375 0.438375 0.625 ] [ 0 0.75 0.335225 ] [ 0 0.75 0.914775 ] ] } "species" { "source-value" [ "Sb" "Sb" "Sb" "Sb" "Sb" "Sb" "Sb" "Sb" "H" "H" "H" "H" "H" "H" "H" "H" "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" 7.62492300095 "source-unit" "angstrom" } "c" { "source-value" 10.02079472 "source-unit" "angstrom" } }