{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-rhombohedral-crystal-npt" "instance-id" 1 "space-group" { "source-value" "R-3" } "basis-atom-coordinates" { "source-value" [ [ 0.666667 0.833333 0.333333 ] [ 0.166667 0.833333 0.333333 ] [ 0.166667 0.333333 0.333333 ] [ 0.333333 0.166667 0.666667 ] [ 0.833333 0.166667 0.666667 ] [ 0.833333 0.666667 0.666667 ] [ 0 0.5 0 ] [ 0.5 0.5 0 ] [ 0.5 0 0 ] [ 0.009608 0.753043 0.874373 ] [ 0.246957 0.256565 0.874373 ] [ 0.743435 0.990392 0.874373 ] [ 0 0 0.625238 ] [ 0 0 0.374762 ] [ 0.256565 0.009608 0.125627 ] [ 0.753043 0.743435 0.125627 ] [ 0.990392 0.246957 0.125627 ] [ 0.676274 0.086376 0.207706 ] [ 0.913624 0.589898 0.207706 ] [ 0.410102 0.323726 0.207706 ] [ 0.666667 0.333333 0.958571 ] [ 0.666667 0.333333 0.708096 ] [ 0.923232 0.342941 0.45896 ] [ 0.419709 0.076768 0.45896 ] [ 0.657059 0.580291 0.45896 ] [ 0.342941 0.419709 0.54104 ] [ 0.580291 0.923232 0.54104 ] [ 0.076768 0.657059 0.54104 ] [ 0.333333 0.666667 0.291904 ] [ 0.333333 0.666667 0.041429 ] [ 0.589898 0.676274 0.792294 ] [ 0.086376 0.410102 0.792294 ] [ 0.323726 0.913624 0.792294 ] ] } "species" { "source-value" [ "Ir" "Ir" "Ir" "Ir" "Ir" "Ir" "Ir" "Ir" "Ir" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" ] } "cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "temperature" { "source-value" 0 "source-unit" "K" } "a" { "source-value" 8.60835428 "source-unit" "angstrom" } "alpha" { "source-value" 90 "source-unit" "degree" } }