{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-tetragonal-crystal-npt" "instance-id" 1 "space-group" { "source-value" "P-4b2" } "basis-atom-coordinates" { "source-value" [ [ 0.5 0 0.1624 ] [ 0 0.5 0.8376 ] [ 0.5 0 0.8376 ] [ 0 0.5 0.1624 ] [ 0 0 0.338587 ] [ 0 0 0.661413 ] [ 0.5 0.5 0.661413 ] [ 0.5 0.5 0.338587 ] [ 0 0 0 ] [ 0.5 0.5 0 ] [ 0.5 0 0.5 ] [ 0 0.5 0.5 ] [ 0.671969 0.327606 0.080642 ] [ 0.327606 0.328031 0.919358 ] [ 0.672394 0.671969 0.919358 ] [ 0.328031 0.672394 0.080642 ] [ 0.172394 0.828031 0.919358 ] [ 0.827606 0.171969 0.919358 ] [ 0.171969 0.172394 0.080642 ] [ 0.828031 0.827606 0.080642 ] [ 0.749141 0.242201 0.250502 ] [ 0.242201 0.250859 0.749498 ] [ 0.757799 0.749141 0.749498 ] [ 0.250859 0.757799 0.250502 ] [ 0.257799 0.750859 0.749498 ] [ 0.742201 0.249141 0.749498 ] [ 0.249141 0.257799 0.250502 ] [ 0.750859 0.742201 0.250502 ] [ 0.833057 0.334894 0.418925 ] [ 0.334894 0.166943 0.581075 ] [ 0.665106 0.833057 0.581075 ] [ 0.166943 0.665106 0.418925 ] [ 0.165106 0.666943 0.581075 ] [ 0.834894 0.333057 0.581075 ] [ 0.333057 0.165106 0.418925 ] [ 0.666943 0.834894 0.418925 ] ] } "species" { "source-value" [ "Sr" "Sr" "Sr" "Sr" "Sr" "Sr" "Sr" "Sr" "Cu" "Cu" "Cu" "Cu" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" ] } "cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "temperature" { "source-value" 0 "source-unit" "K" } "a" { "source-value" 5.81286043 "source-unit" "angstrom" } "c" { "source-value" 16.58480261 "source-unit" "angstrom" } }