{ "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 0 0.645269 ] [ 0.666667 0.333333 0.978603 ] [ 0.333333 0.666667 0.311936 ] [ 0 0 0.354731 ] [ 0.666667 0.333333 0.688064 ] [ 0.333333 0.666667 0.021397 ] [ 0 0 0.856389 ] [ 0.666667 0.333333 0.189722 ] [ 0.333333 0.666667 0.523055 ] [ 0 0 0.143611 ] [ 0.666667 0.333333 0.476945 ] [ 0.333333 0.666667 0.810278 ] [ 0.371811 0.354778 0.580023 ] [ 0.038478 0.688111 0.913357 ] [ 0.705145 0.021445 0.24669 ] [ 0.645222 0.017033 0.580023 ] [ 0.311889 0.350367 0.913357 ] [ 0.978555 0.6837 0.24669 ] [ 0.982967 0.628189 0.580023 ] [ 0.649633 0.961522 0.913357 ] [ 0.3163 0.294855 0.24669 ] [ 0.628189 0.645222 0.419977 ] [ 0.294855 0.978555 0.75331 ] [ 0.961522 0.311889 0.086643 ] [ 0.017033 0.371811 0.419977 ] [ 0.6837 0.705145 0.75331 ] [ 0.350367 0.038478 0.086643 ] [ 0.354778 0.982967 0.419977 ] [ 0.021445 0.3163 0.75331 ] [ 0.688111 0.649633 0.086643 ] ] } "species" { "source-value" [ "Mg" "Mg" "Mg" "Mg" "Mg" "Mg" "Ti" "Ti" "Ti" "Ti" "Ti" "Ti" "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" 5.10318780065 "source-unit" "angstrom" } "alpha" { "source-value" 90 "source-unit" "degree" } }