{ "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 0 0.446428 ] [ 0.666667 0.333333 0.779761 ] [ 0.333333 0.666667 0.113094 ] [ 0 0 0.553572 ] [ 0.666667 0.333333 0.886906 ] [ 0.333333 0.666667 0.220239 ] [ 0 0 0.053572 ] [ 0.666667 0.333333 0.386906 ] [ 0.333333 0.666667 0.720239 ] [ 0 0 0.946428 ] [ 0.666667 0.333333 0.279761 ] [ 0.333333 0.666667 0.613094 ] [ 0.831214 0.841271 0.313012 ] [ 0.497881 0.174604 0.646346 ] [ 0.164548 0.507938 0.979679 ] [ 0.158729 0.989944 0.313012 ] [ 0.825396 0.323277 0.646346 ] [ 0.492062 0.65661 0.979679 ] [ 0.010056 0.168786 0.313012 ] [ 0.676723 0.502119 0.646346 ] [ 0.34339 0.835452 0.979679 ] [ 0.989944 0.158729 0.186988 ] [ 0.65661 0.492062 0.520321 ] [ 0.323277 0.825396 0.853654 ] [ 0.841271 0.831214 0.186988 ] [ 0.507938 0.164548 0.520321 ] [ 0.174604 0.497881 0.853654 ] [ 0.168786 0.010056 0.186988 ] [ 0.835452 0.34339 0.520321 ] [ 0.502119 0.676723 0.853654 ] [ 0.168786 0.158729 0.686988 ] [ 0.835452 0.492062 0.020321 ] [ 0.502119 0.825396 0.353654 ] [ 0.841271 0.010056 0.686988 ] [ 0.507938 0.34339 0.020321 ] [ 0.174604 0.676723 0.353654 ] [ 0.989944 0.831214 0.686988 ] [ 0.65661 0.164548 0.020321 ] [ 0.323277 0.497881 0.353654 ] [ 0.010056 0.841271 0.813012 ] [ 0.676723 0.174604 0.146346 ] [ 0.34339 0.507938 0.479679 ] [ 0.158729 0.168786 0.813012 ] [ 0.825396 0.502119 0.146346 ] [ 0.492062 0.835452 0.479679 ] [ 0.831214 0.989944 0.813012 ] [ 0.497881 0.323277 0.146346 ] [ 0.164548 0.65661 0.479679 ] [ 0.167633 0.167633 0.25 ] [ 0.8343 0.500967 0.583333 ] [ 0.500967 0.8343 0.916667 ] [ 0.832367 1 0.25 ] [ 0.499033 0.333333 0.583333 ] [ 0.1657 0.666667 0.916667 ] [ 1 0.832367 0.25 ] [ 0.666667 0.1657 0.583333 ] [ 0.333333 0.499033 0.916667 ] [ 0.832367 0.832367 0.75 ] [ 0.499033 0.1657 0.083333 ] [ 0.1657 0.499033 0.416667 ] [ 0.167633 0 0.75 ] [ 0.8343 0.333333 0.083333 ] [ 0.500967 0.666667 0.416667 ] [ 0 0.167633 0.75 ] [ 0.666667 0.500967 0.083333 ] [ 0.333333 0.8343 0.416667 ] [ 0.363205 0.029872 0.583333 ] [ 0.029872 0.363205 0.916667 ] [ 0.696539 0.696539 0.25 ] [ 0.311487 0.958036 0.474589 ] [ 0.978154 0.291369 0.807923 ] [ 0.644821 0.624703 0.141256 ] [ 0.666667 0.636795 0.583333 ] [ 0.333333 0.970128 0.916667 ] [ 0 0.303461 0.25 ] [ 0.646549 0.688513 0.474589 ] [ 0.313215 0.021846 0.807923 ] [ 0.979882 0.355179 0.141256 ] [ 0 0 0.363814 ] [ 0.666667 0.333333 0.697148 ] [ 0.333333 0.666667 0.030481 ] [ 0 0 0.136186 ] [ 0.666667 0.333333 0.469519 ] [ 0.333333 0.666667 0.802852 ] [ 0 0 0.636186 ] [ 0.666667 0.333333 0.969519 ] [ 0.333333 0.666667 0.302852 ] [ 0 0 0.863814 ] [ 0.666667 0.333333 0.197148 ] [ 0.333333 0.666667 0.530481 ] [ 0.978154 0.686785 0.307923 ] [ 0.644821 0.020118 0.641256 ] [ 0.311487 0.353451 0.974589 ] [ 0.313215 0.291369 0.307923 ] [ 0.979882 0.624703 0.641256 ] [ 0.646549 0.958036 0.974589 ] [ 0.708631 0.021846 0.307923 ] [ 0.375297 0.355179 0.641256 ] [ 0.041964 0.688513 0.974589 ] [ 0.958036 0.646549 0.525411 ] [ 0.624703 0.979882 0.858744 ] [ 0.291369 0.313215 0.192077 ] [ 0.353451 0.311487 0.525411 ] [ 0.020118 0.644821 0.858744 ] [ 0.686785 0.978154 0.192077 ] [ 0.688513 0.041964 0.525411 ] [ 0.355179 0.375297 0.858744 ] [ 0.021846 0.708631 0.192077 ] [ 0.021846 0.313215 0.692077 ] [ 0.688513 0.646549 0.025411 ] [ 0.355179 0.979882 0.358744 ] [ 0.686785 0.708631 0.692077 ] [ 0.353451 0.041964 0.025411 ] [ 0.020118 0.375297 0.358744 ] [ 0.291369 0.978154 0.692077 ] [ 0.958036 0.311487 0.025411 ] [ 0.624703 0.644821 0.358744 ] [ 0.041964 0.353451 0.474589 ] [ 0.708631 0.686785 0.807923 ] [ 0.375297 0.020118 0.141256 ] [ 0.029872 0.666667 0.416667 ] [ 0.696539 0 0.75 ] [ 0.363205 0.333333 0.083333 ] [ 0.636795 0.970128 0.416667 ] [ 0.303461 0.303461 0.75 ] [ 0.970128 0.636795 0.083333 ] [ 0.333333 0.363205 0.416667 ] [ 0 0.696539 0.75 ] [ 0.666667 0.029872 0.083333 ] [ 0.970128 0.333333 0.583333 ] [ 0.636795 0.666667 0.916667 ] [ 0.303461 0 0.25 ] ] } "species" { "source-value" [ "K" "K" "K" "K" "K" "K" "K" "K" "K" "K" "K" "K" "Mo" "Mo" "Mo" "Mo" "Mo" "Mo" "Mo" "Mo" "Mo" "Mo" "Mo" "Mo" "Mo" "Mo" "Mo" "Mo" "Mo" "Mo" "Mo" "Mo" "Mo" "Mo" "Mo" "Mo" "Mo" "Mo" "Mo" "Mo" "Mo" "Mo" "Mo" "Mo" "Mo" "Mo" "Mo" "Mo" "Mo" "Mo" "Mo" "Mo" "Mo" "Mo" "Mo" "Mo" "Mo" "Mo" "Mo" "Mo" "Mo" "Mo" "Mo" "Mo" "Mo" "Mo" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" ] } "cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "temperature" { "source-value" 0 "source-unit" "K" } "a" { "source-value" 9.40642979798 "source-unit" "angstrom" } "alpha" { "source-value" 90 "source-unit" "degree" } }