{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-monoclinic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "C2/c" } "basis-atom-coordinates" { "source-value" [ [ 0.126444 0.990488 0.87841 ] [ 0 0.5 0 ] [ 0.126444 0.009512 0.37841 ] [ 0.747506 0.951688 0.747447 ] [ 0.873556 0.009512 0.12159 ] [ 0 0.792823 0.25 ] [ 0.747506 0.048312 0.247447 ] [ 0 0 0 ] [ 0.252494 0.048312 0.252553 ] [ 0 0 0.5 ] [ 0.252494 0.951688 0.752553 ] [ 0.75 0.75 0.5 ] [ 0.5 0 0.5 ] [ 0.25 0.75 0 ] [ 0.873556 0.990488 0.62159 ] [ 0 0.207177 0.75 ] [ 0.626444 0.490488 0.87841 ] [ 0.5 0 0 ] [ 0.626444 0.509512 0.37841 ] [ 0.247506 0.451688 0.747447 ] [ 0.373556 0.509512 0.12159 ] [ 0.5 0.292823 0.25 ] [ 0.247506 0.548312 0.247447 ] [ 0.5 0.5 0 ] [ 0.752494 0.548312 0.252553 ] [ 0.5 0.5 0.5 ] [ 0.752494 0.451688 0.752553 ] [ 0.25 0.25 0.5 ] [ 0 0.5 0.5 ] [ 0.75 0.25 0 ] [ 0.373556 0.490488 0.62159 ] [ 0.5 0.707177 0.75 ] [ 0 0.749818 0.75 ] [ 0 0.250182 0.25 ] [ 0.126429 0.234727 0.625864 ] [ 0.126429 0.765273 0.125864 ] [ 0.873571 0.765273 0.374136 ] [ 0.75 0.75 0 ] [ 0.75 0.25 0.5 ] [ 0.873571 0.234727 0.874136 ] [ 0.5 0.249818 0.75 ] [ 0.5 0.750182 0.25 ] [ 0.626429 0.734727 0.625864 ] [ 0.626429 0.265273 0.125864 ] [ 0.373571 0.265273 0.374136 ] [ 0.25 0.25 0 ] [ 0.25 0.75 0.5 ] [ 0.373571 0.734727 0.874136 ] [ 0.873469 0.263079 0.374093 ] [ 0.377552 0.010677 0.127705 ] [ 0.126531 0.263079 0.125907 ] [ 0.377552 0.989323 0.627705 ] [ 0.622448 0.989323 0.872295 ] [ 0.126531 0.736921 0.625907 ] [ 0.873469 0.736921 0.874093 ] [ 0.622448 0.010677 0.372295 ] [ 0.373469 0.763079 0.374093 ] [ 0.877552 0.510677 0.127705 ] [ 0.626531 0.763079 0.125907 ] [ 0.877552 0.489323 0.627705 ] [ 0.122448 0.489323 0.872295 ] [ 0.626531 0.236921 0.625907 ] [ 0.373469 0.236921 0.874093 ] [ 0.122448 0.510677 0.372295 ] [ 0.07704 0.926594 0.790538 ] [ 0.07704 0.073406 0.290538 ] [ 0.576488 0.933505 0.289984 ] [ 0.007958 0.28462 0.8598 ] [ 0.894831 0.252878 0.292552 ] [ 0.261533 0.189194 0.612111 ] [ 0.827622 0.950932 0.030538 ] [ 0.667698 0.904152 0.953409 ] [ 0.105169 0.252878 0.207448 ] [ 0.332302 0.095848 0.046591 ] [ 0.922838 0.996488 0.389147 ] [ 0.149913 0.719747 0.544719 ] [ 0.007958 0.71538 0.3598 ] [ 0.992042 0.28462 0.6402 ] [ 0.96704 0.680953 0.591241 ] [ 0.261533 0.810806 0.112111 ] [ 0.03296 0.319047 0.408759 ] [ 0.714458 0.795441 0.838707 ] [ 0.8345 0.186873 0.79959 ] [ 0.32549 0.032247 0.359429 ] [ 0.67451 0.967753 0.640571 ] [ 0.172378 0.950932 0.469462 ] [ 0.92296 0.926594 0.709462 ] [ 0.92296 0.073406 0.209462 ] [ 0.423512 0.933505 0.210016 ] [ 0.285542 0.204559 0.161293 ] [ 0.850087 0.280253 0.455281 ] [ 0.285542 0.795441 0.661293 ] [ 0.738467 0.189194 0.887889 ] [ 0.077162 0.996488 0.110853 ] [ 0.1655 0.813127 0.20041 ] [ 0.03296 0.680953 0.908759 ] [ 0.423512 0.066495 0.710016 ] [ 0.1655 0.186873 0.70041 ] [ 0.911662 0.279864 0.948791 ] [ 0.738467 0.810806 0.387889 ] [ 0.714458 0.204559 0.338707 ] [ 0.992042 0.71538 0.1402 ] [ 0.667698 0.095848 0.453409 ] [ 0.8345 0.813127 0.29959 ] [ 0.32549 0.967753 0.859429 ] [ 0.894831 0.747122 0.792552 ] [ 0.827622 0.049068 0.530538 ] [ 0.850087 0.719747 0.955281 ] [ 0.172378 0.049068 0.969462 ] [ 0.105169 0.747122 0.707448 ] [ 0.67451 0.032247 0.140571 ] [ 0.96704 0.319047 0.091241 ] [ 0.149913 0.280253 0.044719 ] [ 0.911662 0.720136 0.448791 ] [ 0.576488 0.066495 0.789984 ] [ 0.088338 0.279864 0.551209 ] [ 0.077162 0.003512 0.610853 ] [ 0.922838 0.003512 0.889147 ] [ 0.088338 0.720136 0.051209 ] [ 0.332302 0.904152 0.546591 ] [ 0.57704 0.426594 0.790538 ] [ 0.57704 0.573406 0.290538 ] [ 0.076488 0.433505 0.289984 ] [ 0.507958 0.78462 0.8598 ] [ 0.394831 0.752878 0.292552 ] [ 0.761533 0.689194 0.612111 ] [ 0.327622 0.450932 0.030538 ] [ 0.167698 0.404152 0.953409 ] [ 0.605169 0.752878 0.207448 ] [ 0.832302 0.595848 0.046591 ] [ 0.422838 0.496488 0.389147 ] [ 0.649913 0.219747 0.544719 ] [ 0.507958 0.21538 0.3598 ] [ 0.492042 0.78462 0.6402 ] [ 0.46704 0.180953 0.591241 ] [ 0.761533 0.310806 0.112111 ] [ 0.53296 0.819047 0.408759 ] [ 0.214458 0.295441 0.838707 ] [ 0.3345 0.686873 0.79959 ] [ 0.82549 0.532247 0.359429 ] [ 0.17451 0.467753 0.640571 ] [ 0.672378 0.450932 0.469462 ] [ 0.42296 0.426594 0.709462 ] [ 0.42296 0.573406 0.209462 ] [ 0.923512 0.433505 0.210016 ] [ 0.785542 0.704559 0.161293 ] [ 0.350087 0.780253 0.455281 ] [ 0.785542 0.295441 0.661293 ] [ 0.238467 0.689194 0.887889 ] [ 0.577162 0.496488 0.110853 ] [ 0.6655 0.313127 0.20041 ] [ 0.53296 0.180953 0.908759 ] [ 0.923512 0.566495 0.710016 ] [ 0.6655 0.686873 0.70041 ] [ 0.411662 0.779864 0.948791 ] [ 0.238467 0.310806 0.387889 ] [ 0.214458 0.704559 0.338707 ] [ 0.492042 0.21538 0.1402 ] [ 0.167698 0.595848 0.453409 ] [ 0.3345 0.313127 0.29959 ] [ 0.82549 0.467753 0.859429 ] [ 0.394831 0.247122 0.792552 ] [ 0.327622 0.549068 0.530538 ] [ 0.350087 0.219747 0.955281 ] [ 0.672378 0.549068 0.969462 ] [ 0.605169 0.247122 0.707448 ] [ 0.17451 0.532247 0.140571 ] [ 0.46704 0.819047 0.091241 ] [ 0.649913 0.780253 0.044719 ] [ 0.411662 0.220136 0.448791 ] [ 0.076488 0.566495 0.789984 ] [ 0.588338 0.779864 0.551209 ] [ 0.577162 0.503512 0.610853 ] [ 0.422838 0.503512 0.889147 ] [ 0.588338 0.220136 0.051209 ] [ 0.832302 0.404152 0.546591 ] ] } "species" { "source-value" [ "Na" "Na" "Na" "Na" "Na" "Na" "Na" "Na" "Na" "Na" "Na" "Na" "Na" "Na" "Na" "Na" "Na" "Na" "Na" "Na" "Na" "Na" "Na" "Na" "Na" "Na" "Na" "Na" "Na" "Na" "Na" "Na" "Al" "Al" "Al" "Al" "Al" "Al" "Al" "Al" "Al" "Al" "Al" "Al" "Al" "Al" "Al" "Al" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "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" "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" "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" 12.57854603 "source-unit" "angstrom" } "b" { "source-value" 7.35501581 "source-unit" "angstrom" } "c" { "source-value" 24.50285134 "source-unit" "angstrom" } "beta" { "source-value" 99.71727811 "source-unit" "degree" } }