{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-monoclinic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "P2_1/c" } "basis-atom-coordinates" { "source-value" [ [ 0.463267 0.072967 0.52752 ] [ 0.036733 0.572967 0.97248 ] [ 0.536733 0.927033 0.47248 ] [ 0.963267 0.427033 0.02752 ] [ 0.203895 0.158805 0.520046 ] [ 0.296105 0.658805 0.979954 ] [ 0.796105 0.841195 0.479954 ] [ 0.703895 0.341195 0.020046 ] [ 0.324792 0.332519 0.533118 ] [ 0.175208 0.832519 0.966882 ] [ 0.675208 0.667481 0.466882 ] [ 0.824792 0.167481 0.033118 ] [ 0.581619 0.250878 0.541495 ] [ 0.918381 0.750878 0.958505 ] [ 0.418381 0.749122 0.458505 ] [ 0.081619 0.249122 0.041495 ] [ 0.314342 0.077446 0.638223 ] [ 0.185658 0.577446 0.861777 ] [ 0.685658 0.922554 0.361777 ] [ 0.814342 0.422554 0.138223 ] [ 0.221097 0.252314 0.641637 ] [ 0.278903 0.752314 0.858363 ] [ 0.778903 0.747686 0.358363 ] [ 0.721097 0.247686 0.141637 ] [ 0.477716 0.315092 0.655949 ] [ 0.022284 0.815092 0.844051 ] [ 0.522284 0.684908 0.344051 ] [ 0.977716 0.184908 0.155949 ] [ 0.570588 0.140423 0.652703 ] [ 0.929412 0.640423 0.847297 ] [ 0.429412 0.859577 0.347297 ] [ 0.070588 0.359577 0.152703 ] [ 0.398405 0.19036 0.735941 ] [ 0.101595 0.69036 0.764059 ] [ 0.601595 0.80964 0.264059 ] [ 0.898405 0.30964 0.235941 ] [ 0.051908 0.123926 0.472904 ] [ 0.448092 0.623926 0.027096 ] [ 0.948092 0.876074 0.527096 ] [ 0.551908 0.376074 0.972904 ] [ 0.268767 0.437637 0.495822 ] [ 0.231233 0.937637 0.004178 ] [ 0.731233 0.562363 0.504178 ] [ 0.768767 0.062363 0.995822 ] [ 0.732122 0.290778 0.511813 ] [ 0.767878 0.790778 0.988187 ] [ 0.267878 0.709222 0.488187 ] [ 0.232122 0.209222 0.011813 ] [ 0.75608 0.026219 0.335907 ] [ 0.74392 0.526219 0.164093 ] [ 0.24392 0.973781 0.664093 ] [ 0.25608 0.473781 0.835907 ] [ 0.070368 0.296967 0.668688 ] [ 0.429632 0.796967 0.831312 ] [ 0.929632 0.703033 0.331312 ] [ 0.570368 0.203033 0.168688 ] [ 0.549681 0.414719 0.697082 ] [ 0.950319 0.914719 0.802918 ] [ 0.450319 0.585281 0.302918 ] [ 0.049681 0.085281 0.197082 ] [ 0.722179 0.09063 0.690238 ] [ 0.777821 0.59063 0.809762 ] [ 0.277821 0.90937 0.309762 ] [ 0.222179 0.40937 0.190238 ] [ 0.400544 0.183527 0.83129 ] [ 0.099456 0.683527 0.66871 ] [ 0.599456 0.816473 0.16871 ] [ 0.900544 0.316473 0.33129 ] [ 0.390505 0.210962 0.421202 ] [ 0.109495 0.710962 0.078798 ] [ 0.609495 0.789038 0.578798 ] [ 0.890505 0.289038 0.921202 ] ] } "species" { "source-value" [ "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "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" 6.79692038187 "source-unit" "angstrom" } "b" { "source-value" 9.93409926 "source-unit" "angstrom" } "c" { "source-value" 12.4699691679 "source-unit" "angstrom" } "beta" { "source-value" 95.6266614834 "source-unit" "degree" } }