{ "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 ] [ 0.666667 0.333333 0.333333 ] [ 0.333333 0.666667 0.666667 ] [ 0 0 0.831176 ] [ 0.666667 0.333333 0.164509 ] [ 0.333333 0.666667 0.497843 ] [ 0 0 0.168824 ] [ 0.666667 0.333333 0.502157 ] [ 0.333333 0.666667 0.835491 ] [ 0 0 0.572299 ] [ 0.666667 0.333333 0.905632 ] [ 0.333333 0.666667 0.238965 ] [ 0 0 0.427701 ] [ 0.666667 0.333333 0.761035 ] [ 0.333333 0.666667 0.094368 ] [ 0.664818 0.673953 0.550475 ] [ 0.331485 0.007286 0.883808 ] [ 0.998151 0.34062 0.217141 ] [ 0.009135 0.335182 0.550475 ] [ 0.675802 0.668515 0.883808 ] [ 0.342468 0.001849 0.217141 ] [ 0.326047 0.990865 0.550475 ] [ 0.992714 0.324198 0.883808 ] [ 0.65938 0.657532 0.217141 ] [ 0.335182 0.326047 0.449525 ] [ 0.001849 0.65938 0.782859 ] [ 0.668515 0.992714 0.116192 ] [ 0.990865 0.664818 0.449525 ] [ 0.657532 0.998151 0.782859 ] [ 0.324198 0.331485 0.116192 ] [ 0 0 0.357553 ] [ 0.666667 0.333333 0.690887 ] [ 0.333333 0.666667 0.02422 ] [ 0 0 0.642447 ] [ 0.666667 0.333333 0.97578 ] [ 0.333333 0.666667 0.309113 ] [ 0.673953 0.009135 0.449525 ] [ 0.34062 0.342468 0.782859 ] [ 0.007286 0.675802 0.116192 ] ] } "species" { "source-value" [ "Ba" "Ba" "Ba" "Ni" "Ni" "Ni" "Ni" "Ni" "Ni" "As" "As" "As" "As" "As" "As" "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" 5.02479811724 "source-unit" "angstrom" } "alpha" { "source-value" 90 "source-unit" "degree" } }