{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-hexagonal-crystal-npt" "instance-id" 1 "space-group" { "source-value" "P3_2" } "basis-atom-coordinates" { "source-value" [ [ 0.536472 0.187904 0.666603 ] [ 0.172726 0.494914 0.800552 ] [ 0.651432 0.463528 0.999936 ] [ 0.505086 0.677811 0.467218 ] [ 0.322189 0.827274 0.133885 ] [ 0.812096 0.348568 0.333269 ] [ 0.168066 0.007681 0.871903 ] [ 0.839616 0.831934 0.205236 ] [ 0.992319 0.160384 0.538569 ] [ 0.646539 0.995233 0.890479 ] [ 0.792032 0.76878 0.722223 ] [ 0.23122 0.023252 0.38889 ] [ 0.348694 0.353461 0.223813 ] [ 0.976748 0.207968 0.055556 ] [ 0.004767 0.651306 0.557146 ] [ 0.68173 0.091166 0.021892 ] [ 0.505095 0.710787 0.928643 ] [ 0.409436 0.31827 0.355225 ] [ 0.090469 0.414978 0.483742 ] [ 0.521971 0.245346 0.181672 ] [ 0.904614 0.626956 0.178178 ] [ 0.585022 0.675491 0.150409 ] [ 0.373044 0.277658 0.844844 ] [ 0.723374 0.478029 0.515005 ] [ 0.261568 0.340029 0.093534 ] [ 0.324509 0.909531 0.817076 ] [ 0.908834 0.590564 0.688559 ] [ 0.291268 0.025861 0.981766 ] [ 0.028981 0.478884 0.021043 ] [ 0.734593 0.708732 0.315099 ] [ 0.289213 0.794308 0.59531 ] [ 0.012648 0.123026 0.909316 ] [ 0.078461 0.738432 0.426867 ] [ 0.999786 0.067466 0.418418 ] [ 0.974139 0.265407 0.648433 ] [ 0.06768 0.000214 0.751752 ] [ 0.521116 0.550097 0.68771 ] [ 0.449903 0.971019 0.354376 ] [ 0.110378 0.987352 0.242649 ] [ 0.659971 0.921539 0.760201 ] [ 0.754654 0.276626 0.848339 ] [ 0.205692 0.494905 0.261976 ] [ 0.954417 0.744683 0.888006 ] [ 0.790266 0.045583 0.221339 ] [ 0.932534 0.93232 0.085085 ] [ 0.722342 0.095386 0.511511 ] [ 0.876974 0.889622 0.575982 ] [ 0.255317 0.209734 0.554673 ] ] } "species" { "source-value" [ "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Al" "Al" "Al" "Cu" "Cu" "Cu" "Cu" "Cu" "Cu" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" ] } "cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "temperature" { "source-value" 0 "source-unit" "K" } "a" { "source-value" 7.41391813688 "source-unit" "angstrom" } "c" { "source-value" 14.37655327 "source-unit" "angstrom" } }