{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-orthorhombic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "Pc2_1n" } "basis-atom-coordinates" { "source-value" [ [ 0.736671 0.329203 0.362224 ] [ 0.263329 0.829203 0.637776 ] [ 0.763329 0.329203 0.862224 ] [ 0.236671 0.829203 0.137776 ] [ 0.241805 0.698379 0.388786 ] [ 0.741805 0.198379 0.111214 ] [ 0.258195 0.698379 0.888786 ] [ 0.758195 0.198379 0.611214 ] [ 0.240637 0.064581 0.313844 ] [ 0.236107 0.462692 0.066794 ] [ 0.763893 0.962692 0.933206 ] [ 0.263893 0.462692 0.566794 ] [ 0.736107 0.962692 0.433206 ] [ 0.740637 0.564581 0.186156 ] [ 0.259363 0.064581 0.813844 ] [ 0.759363 0.564581 0.686156 ] [ 0.251386 0.436415 0.242938 ] [ 0.730811 0.589849 0.007794 ] [ 0.269189 0.089849 0.992206 ] [ 0.769189 0.589849 0.507794 ] [ 0.230811 0.089849 0.492206 ] [ 0.748614 0.936415 0.757062 ] [ 0.248614 0.436415 0.742938 ] [ 0.751386 0.936415 0.257062 ] [ 0.011259 0.998751 0.030075 ] [ 0.988741 0.498751 0.969925 ] [ 0.488741 0.998751 0.530075 ] [ 0.511259 0.498751 0.469925 ] [ 0.453921 0.675348 0.036694 ] [ 0.546079 0.175348 0.963306 ] [ 0.046079 0.675348 0.536694 ] [ 0.953921 0.175348 0.463306 ] [ 0.206138 0.228469 0.051933 ] [ 0.793862 0.728469 0.948067 ] [ 0.293862 0.228469 0.551933 ] [ 0.706138 0.728469 0.448067 ] [ 0.460873 0.007797 0.059272 ] [ 0.539127 0.507797 0.940728 ] [ 0.039127 0.007797 0.559272 ] [ 0.960873 0.507797 0.440728 ] [ 0.922626 0.654983 0.077623 ] [ 0.077374 0.154983 0.922377 ] [ 0.047279 0.518813 0.807782 ] [ 0.422626 0.154983 0.422377 ] [ 0.660382 0.450106 0.067862 ] [ 0.339618 0.950106 0.932138 ] [ 0.839618 0.450106 0.567862 ] [ 0.160382 0.950106 0.432138 ] [ 0.696171 0.798649 0.196195 ] [ 0.303829 0.298649 0.803805 ] [ 0.803829 0.798649 0.696195 ] [ 0.196171 0.298649 0.303805 ] [ 0.952721 0.018813 0.192218 ] [ 0.997148 0.527228 0.282357 ] [ 0.547279 0.018813 0.692218 ] [ 0.452721 0.518813 0.307782 ] [ 0.053027 0.370644 0.175194 ] [ 0.946973 0.870644 0.824806 ] [ 0.446973 0.370644 0.675194 ] [ 0.553027 0.870644 0.324806 ] [ 0.314723 0.576133 0.182114 ] [ 0.685277 0.076133 0.817886 ] [ 0.185277 0.576133 0.682114 ] [ 0.814723 0.076133 0.317886 ] [ 0.523978 0.350509 0.211353 ] [ 0.476022 0.850509 0.788647 ] [ 0.976022 0.350509 0.711353 ] [ 0.023978 0.850509 0.288647 ] [ 0.497148 0.027228 0.217643 ] [ 0.502852 0.527228 0.782357 ] [ 0.002852 0.027228 0.717643 ] [ 0.577374 0.654983 0.577623 ] ] } "species" { "source-value" [ "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Na" "Na" "Na" "Na" "Na" "Na" "Na" "Na" "Al" "Al" "Al" "Al" "Al" "Al" "Al" "Al" "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" "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" 5.52503716 "source-unit" "angstrom" } "b" { "source-value" 10.03262612 "source-unit" "angstrom" } "c" { "source-value" 18.96049386 "source-unit" "angstrom" } }