{ "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" [ [ 0.139817 0.298434 0.717622 ] [ 0.139817 0.201566 0.217622 ] [ 0.860183 0.701566 0.282378 ] [ 0.860183 0.798434 0.782378 ] [ 0.1689 0.039495 0.84877 ] [ 0.1689 0.460505 0.34877 ] [ 0.8311 0.960505 0.15123 ] [ 0.8311 0.539495 0.65123 ] [ 0.593075 0.16828 0.14304 ] [ 0.593075 0.33172 0.64304 ] [ 0.406925 0.83172 0.85696 ] [ 0.406925 0.66828 0.35696 ] [ 0.227297 0.244934 0.980563 ] [ 0.227297 0.255066 0.480563 ] [ 0.772703 0.755066 0.019437 ] [ 0.772703 0.744934 0.519437 ] [ 0.5269 0.132662 0.838129 ] [ 0.5269 0.367338 0.338129 ] [ 0.4731 0.867338 0.161871 ] [ 0.4731 0.632662 0.661871 ] [ 0.744545 0.159035 0.934315 ] [ 0.744545 0.340965 0.434315 ] [ 0.255455 0.840965 0.065685 ] [ 0.255455 0.659035 0.565685 ] [ 0.727473 0.198512 0.813053 ] [ 0.727473 0.301488 0.313053 ] [ 0.272527 0.801488 0.186947 ] [ 0.272527 0.698512 0.686947 ] [ 0.250455 0.562249 0.654362 ] [ 0.250455 0.937751 0.154362 ] [ 0.749545 0.437751 0.345638 ] [ 0.749545 0.062249 0.845638 ] [ 0.952349 0.106876 0.565951 ] [ 0.952349 0.393124 0.065951 ] [ 0.047651 0.893124 0.434049 ] [ 0.047651 0.606876 0.934049 ] [ 0.274603 0.542309 0.990681 ] [ 0.274603 0.957691 0.490681 ] [ 0.725397 0.457691 0.009319 ] [ 0.725397 0.042309 0.509319 ] [ 0.877661 0.985574 0.616194 ] [ 0.877661 0.514426 0.116194 ] [ 0.122339 0.014426 0.383806 ] [ 0.122339 0.485574 0.883806 ] [ 0.22802 0.612497 0.87683 ] [ 0.22802 0.887503 0.37683 ] [ 0.77198 0.387503 0.12317 ] [ 0.77198 0.112497 0.62317 ] [ 0.466086 0.943667 0.677692 ] [ 0.466086 0.556333 0.177692 ] [ 0.533914 0.056333 0.322308 ] [ 0.533914 0.443667 0.822308 ] [ 0.338945 0.053009 0.656286 ] [ 0.338945 0.446991 0.156286 ] [ 0.661055 0.946991 0.343714 ] [ 0.661055 0.553009 0.843714 ] [ 0.686264 0.138712 0.859196 ] [ 0.686264 0.361288 0.359196 ] [ 0.313736 0.861288 0.140804 ] [ 0.313736 0.638712 0.640804 ] [ 0.16734 0.561209 0.921412 ] [ 0.16734 0.938791 0.421412 ] [ 0.83266 0.438791 0.078588 ] [ 0.83266 0.061209 0.578588 ] [ 0.038189 0.490171 0.696081 ] [ 0.038189 0.009829 0.196081 ] [ 0.961811 0.509829 0.303919 ] [ 0.961811 0.990171 0.803919 ] [ 0.733952 0.606302 0.717853 ] [ 0.733952 0.893698 0.217853 ] [ 0.266048 0.393698 0.282147 ] [ 0.266048 0.106302 0.782147 ] [ 0.326131 0.940441 0.907616 ] [ 0.326131 0.559559 0.407616 ] [ 0.673869 0.059559 0.092384 ] [ 0.673869 0.440441 0.592384 ] [ 0.836001 0.613538 0.553114 ] [ 0.836001 0.886462 0.053114 ] [ 0.163999 0.386462 0.446886 ] [ 0.163999 0.113538 0.946886 ] [ 0.229282 0.75667 0.804943 ] [ 0.229282 0.74333 0.304943 ] [ 0.770718 0.24333 0.195057 ] [ 0.770718 0.25667 0.695057 ] [ 0.54727 0.869957 0.798898 ] [ 0.54727 0.630043 0.298898 ] [ 0.45273 0.130043 0.201102 ] [ 0.45273 0.369957 0.701102 ] [ 0.470792 0.268435 0.538352 ] [ 0.470792 0.231565 0.038352 ] [ 0.529208 0.731565 0.461648 ] [ 0.529208 0.768435 0.961648 ] [ 0.887014 0.725428 0.945812 ] [ 0.887014 0.774572 0.445812 ] [ 0.112986 0.274572 0.054188 ] [ 0.112986 0.225428 0.554188 ] [ 0.20924 0.31904 0.890993 ] [ 0.20924 0.18096 0.390993 ] [ 0.79076 0.68096 0.109007 ] [ 0.79076 0.81904 0.609007 ] [ 0.587859 0.500951 0.875982 ] [ 0.587859 0.999049 0.375982 ] [ 0.412141 0.499049 0.124018 ] [ 0.412141 0.000951 0.624018 ] ] } "species" { "source-value" [ "Na" "Na" "Na" "Na" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "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" "H" "H" "H" "H" "H" "H" "H" "H" "N" "N" "N" "N" "N" "N" "N" "N" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "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" 6.89512 "source-unit" "angstrom" } "b" { "source-value" 11.79001628 "source-unit" "angstrom" } "c" { "source-value" 13.81727151 "source-unit" "angstrom" } "beta" { "source-value" 107.33588524 "source-unit" "degree" } }