{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-rhombohedral-crystal-npt" "instance-id" 1 "space-group" { "source-value" "R-3c" } "basis-atom-coordinates" { "source-value" [ [ 0.036759 0.703426 0.083333 ] [ 0.333333 0.036759 0.916667 ] [ 0.703426 0.666667 0.916667 ] [ 0 0 0.75 ] [ 0 0 0.25 ] [ 0.296574 0.333333 0.083333 ] [ 0.666667 0.963241 0.083333 ] [ 0.963241 0.296574 0.916667 ] [ 0.703426 0.036759 0.416667 ] [ 0 0.370092 0.25 ] [ 0.370092 0 0.25 ] [ 0.666667 0.333333 0.083333 ] [ 0.666667 0.333333 0.583333 ] [ 0.963241 0.666667 0.416667 ] [ 0.333333 0.296574 0.416667 ] [ 0.629908 0.629908 0.25 ] [ 0.370092 0.370092 0.75 ] [ 0.666667 0.703426 0.583333 ] [ 0.036759 0.333333 0.583333 ] [ 0.333333 0.666667 0.416667 ] [ 0.333333 0.666667 0.916667 ] [ 0.629908 0 0.75 ] [ 0 0.629908 0.75 ] [ 0.296574 0.963241 0.583333 ] [ 0 0 0 ] [ 0.666667 0.333333 0.833333 ] [ 0.666667 0.333333 0.333333 ] [ 0.333333 0.666667 0.166667 ] [ 0.333333 0.666667 0.666667 ] [ 0 0 0.5 ] [ 0.153062 0.176959 0.906392 ] [ 0.176959 0.023897 0.093608 ] [ 0.513605 0.35723 0.926941 ] [ 0.156374 0.513605 0.073059 ] [ 0.976103 0.153062 0.093608 ] [ 0.35723 0.843626 0.073059 ] [ 0.64277 0.156374 0.926941 ] [ 0.843626 0.486395 0.926941 ] [ 0.023897 0.846938 0.906392 ] [ 0.486395 0.64277 0.073059 ] [ 0.823041 0.976103 0.906392 ] [ 0.846938 0.823041 0.093608 ] [ 0.819729 0.510292 0.239726 ] [ 0.843626 0.35723 0.426941 ] [ 0.180271 0.690564 0.260274 ] [ 0.823041 0.846938 0.406392 ] [ 0.64277 0.486395 0.426941 ] [ 0.023897 0.176959 0.406392 ] [ 0.309436 0.489708 0.260274 ] [ 0.510292 0.819729 0.260274 ] [ 0.690564 0.180271 0.239726 ] [ 0.153062 0.976103 0.406392 ] [ 0.489708 0.309436 0.239726 ] [ 0.513605 0.156374 0.426941 ] [ 0.486395 0.843626 0.573059 ] [ 0.510292 0.690564 0.760274 ] [ 0.846938 0.023897 0.593608 ] [ 0.489708 0.180271 0.739726 ] [ 0.309436 0.819729 0.760274 ] [ 0.690564 0.510292 0.739726 ] [ 0.976103 0.823041 0.593608 ] [ 0.176959 0.153062 0.593608 ] [ 0.35723 0.513605 0.573059 ] [ 0.819729 0.309436 0.739726 ] [ 0.156374 0.64277 0.573059 ] [ 0.180271 0.489708 0.760274 ] ] } "species" { "source-value" [ "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ir" "Ir" "Ir" "Ir" "Ir" "Ir" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "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" 10.38635846 "source-unit" "angstrom" } "alpha" { "source-value" 90 "source-unit" "degree" } }