{ "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 0.75 ] [ 0 0.5 0.75 ] [ 0 0.5 0.25 ] [ 0.5 0 0.25 ] [ 0.5 0.5 0.120863 ] [ 0.5 0.5 0.879137 ] [ 0 0 0.620863 ] [ 0 0 0.379137 ] [ 0.226042 0.226042 0 ] [ 0.226042 0.773958 0 ] [ 0.773958 0.773958 0 ] [ 0.773958 0.226042 0 ] [ 0.726042 0.726042 0.5 ] [ 0.726042 0.273958 0.5 ] [ 0.273958 0.273958 0.5 ] [ 0.273958 0.726042 0.5 ] [ 0.692505 0.692505 0.124695 ] [ 0 0.264589 0 ] [ 0.307495 0.692505 0.124695 ] [ 0.307495 0.692505 0.875305 ] [ 0.264589 0 0 ] [ 0.307495 0.307495 0.875305 ] [ 0.307495 0.307495 0.124695 ] [ 0.735411 0 0 ] [ 0.692505 0.307495 0.124695 ] [ 0.692505 0.307495 0.875305 ] [ 0.692505 0.692505 0.875305 ] [ 0 0.735411 0 ] [ 0.192505 0.192505 0.624695 ] [ 0.5 0.764589 0.5 ] [ 0.807495 0.192505 0.624695 ] [ 0.807495 0.192505 0.375305 ] [ 0.764589 0.5 0.5 ] [ 0.807495 0.807495 0.375305 ] [ 0.807495 0.807495 0.624695 ] [ 0.235411 0.5 0.5 ] [ 0.192505 0.807495 0.624695 ] [ 0.192505 0.807495 0.375305 ] [ 0.192505 0.192505 0.375305 ] [ 0.5 0.235411 0.5 ] ] } "species" { "source-value" [ "Ba" "Ba" "Ba" "Ba" "Cu" "Cu" "Cu" "Cu" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "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" 7.18569829528 "source-unit" "angstrom" } "c" { "source-value" 11.2232647152 "source-unit" "angstrom" } }