{ "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" [ [ 0.892182 0.769333 0.18518 ] [ 0.607818 0.269333 0.31482 ] [ 0.107818 0.230667 0.81482 ] [ 0.392182 0.730667 0.68518 ] [ 0.884998 0.53596 0.872241 ] [ 0.615002 0.03596 0.627759 ] [ 0.115002 0.46404 0.127759 ] [ 0.384998 0.96404 0.372241 ] [ 0.20511 0.691921 0.364557 ] [ 0.29489 0.191921 0.135443 ] [ 0.79489 0.308079 0.635443 ] [ 0.70511 0.808079 0.864557 ] [ 0.801941 0.464495 0.151107 ] [ 0.698059 0.964495 0.348893 ] [ 0.198059 0.535505 0.848893 ] [ 0.301941 0.035505 0.651107 ] [ 0.581525 0.638917 0.142345 ] [ 0.918475 0.138917 0.357655 ] [ 0.418475 0.361083 0.857655 ] [ 0.081525 0.861083 0.642345 ] [ 0.489923 0.777927 0.168295 ] [ 0.010077 0.277927 0.331705 ] [ 0.510077 0.222073 0.831705 ] [ 0.989923 0.722073 0.668295 ] [ 0.499349 0.729647 0.001211 ] [ 0.000651 0.229647 0.498789 ] [ 0.500651 0.270353 0.998789 ] [ 0.999349 0.770353 0.501211 ] [ 0.398252 0.634799 0.086798 ] [ 0.101748 0.134799 0.413202 ] [ 0.601748 0.365201 0.913202 ] [ 0.898252 0.865201 0.586798 ] [ 0.096724 0.959837 0.189111 ] [ 0.403276 0.459837 0.310889 ] [ 0.903276 0.040163 0.810889 ] [ 0.596724 0.540163 0.689111 ] [ 0.235438 0.865894 0.886099 ] [ 0.264562 0.365894 0.613901 ] [ 0.764562 0.134106 0.113901 ] [ 0.735438 0.634106 0.386099 ] [ 0.233796 0.914395 0.04134 ] [ 0.558947 0.799822 0.519796 ] [ 0.766204 0.085605 0.95866 ] [ 0.733796 0.585605 0.54134 ] [ 0.93817 0.0128 0.103356 ] [ 0.56183 0.5128 0.396644 ] [ 0.06183 0.9872 0.896644 ] [ 0.43817 0.4872 0.603356 ] [ 0.058947 0.700178 0.019796 ] [ 0.441053 0.200178 0.480204 ] [ 0.941053 0.299822 0.980204 ] [ 0.266204 0.414395 0.45866 ] [ 0.010088 0.194759 0.399979 ] [ 0.510088 0.305241 0.899979 ] [ 0.989912 0.805241 0.600021 ] [ 0.489912 0.694759 0.100021 ] [ 0.222481 0.550621 0.292322 ] [ 0.041471 0.586664 0.796797 ] [ 0.541471 0.913336 0.296797 ] [ 0.958529 0.413336 0.203203 ] [ 0.544456 0.772017 0.835329 ] [ 0.955544 0.272017 0.664671 ] [ 0.455544 0.227983 0.164671 ] [ 0.044456 0.727983 0.335329 ] [ 0.759492 0.823015 0.024791 ] [ 0.740508 0.323015 0.475209 ] [ 0.240508 0.176985 0.975209 ] [ 0.259492 0.676985 0.524791 ] [ 0.762513 0.475585 0.986213 ] [ 0.710927 0.197182 0.6954 ] [ 0.210927 0.302818 0.1954 ] [ 0.289073 0.802818 0.3046 ] [ 0.722481 0.949379 0.792322 ] [ 0.777519 0.449379 0.707678 ] [ 0.277519 0.050621 0.207678 ] [ 0.458529 0.086664 0.703203 ] [ 0.496433 0.865172 0.554363 ] [ 0.003567 0.365172 0.945637 ] [ 0.503567 0.134828 0.445637 ] [ 0.996433 0.634828 0.054363 ] [ 0.696101 0.367327 0.194451 ] [ 0.803899 0.867327 0.305549 ] [ 0.303899 0.632673 0.805549 ] [ 0.196101 0.132673 0.694451 ] [ 0.497721 0.569156 0.647756 ] [ 0.002279 0.069156 0.852244 ] [ 0.502279 0.430844 0.352244 ] [ 0.997721 0.930844 0.147756 ] [ 0.78778 0.610931 0.214159 ] [ 0.71222 0.110931 0.285841 ] [ 0.21222 0.389069 0.785841 ] [ 0.28778 0.889069 0.714159 ] [ 0.677753 0.634359 0.45779 ] [ 0.822247 0.134359 0.04221 ] [ 0.322247 0.365641 0.54221 ] [ 0.177753 0.865641 0.95779 ] [ 0.737487 0.975585 0.513787 ] [ 0.237487 0.524415 0.013787 ] [ 0.262513 0.024415 0.486213 ] [ 0.789073 0.697182 0.8046 ] ] } "species" { "source-value" [ "Al" "Al" "Al" "Al" "Al" "Al" "Al" "Al" "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" "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" "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" 9.64770658369 "source-unit" "angstrom" } "b" { "source-value" 9.66420818 "source-unit" "angstrom" } "c" { "source-value" 9.73756816035 "source-unit" "angstrom" } "beta" { "source-value" 103.72479182 "source-unit" "degree" } }