{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-triclinic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "P-1" } "basis-atom-coordinates" { "source-value" [ [ 0.898469 0.948297 0.150185 ] [ 0.500167 0.751862 0.75049 ] [ 0.098336 0.550603 0.35049 ] [ 0.702014 0.350211 0.949962 ] [ 0.2999 0.151468 0.551491 ] [ 0.901664 0.449397 0.64951 ] [ 0.499833 0.248138 0.24951 ] [ 0.101531 0.051703 0.849815 ] [ 0.7001 0.848532 0.448509 ] [ 0.297986 0.649789 0.050038 ] [ 0.328554 0.592408 0.649677 ] [ 0.975201 0.270359 0.443787 ] [ 0.92195 0.404512 0.249276 ] [ 0.576701 0.068265 0.044914 ] [ 0.330159 0.091404 0.14978 ] [ 0.528615 0.192319 0.850325 ] [ 0.423299 0.931735 0.955086 ] [ 0.975564 0.769106 0.945264 ] [ 0.176403 0.869179 0.644761 ] [ 0.927699 0.890441 0.749811 ] [ 0.07805 0.595488 0.750724 ] [ 0.127831 0.991752 0.449517 ] [ 0.024799 0.729641 0.556213 ] [ 0.576342 0.569774 0.544034 ] [ 0.537862 0.692022 0.345712 ] [ 0.671446 0.407592 0.350323 ] [ 0.730499 0.787334 0.057809 ] [ 0.423658 0.430226 0.455966 ] [ 0.624211 0.529701 0.154718 ] [ 0.175634 0.369581 0.144738 ] [ 0.375789 0.470299 0.845282 ] [ 0.072301 0.109559 0.250189 ] [ 0.127291 0.49421 0.952147 ] [ 0.269501 0.212666 0.942191 ] [ 0.024436 0.230894 0.054736 ] [ 0.776095 0.169971 0.74422 ] [ 0.669841 0.908596 0.85022 ] [ 0.727899 0.294709 0.548903 ] [ 0.872169 0.008248 0.550483 ] [ 0.622781 0.030984 0.655588 ] [ 0.823597 0.130821 0.355239 ] [ 0.377219 0.969016 0.344412 ] [ 0.272101 0.705291 0.451097 ] [ 0.471385 0.807681 0.149675 ] [ 0.223905 0.830029 0.25578 ] [ 0.872709 0.50579 0.047853 ] [ 0.824366 0.630419 0.855262 ] [ 0.462138 0.307978 0.654288 ] [ 0.200096 0.469357 0.580449 ] [ 0.798165 0.273292 0.173912 ] [ 0.196812 0.972276 0.0737 ] [ 0.392678 0.083809 0.773871 ] [ 0.201835 0.726708 0.826088 ] [ 0.796935 0.772613 0.672562 ] [ 0.996781 0.873094 0.373181 ] [ 0.799904 0.530643 0.419551 ] [ 0.3991 0.57294 0.272932 ] [ 0.597723 0.673916 0.974264 ] [ 0.203065 0.227387 0.327438 ] [ 0.402277 0.326084 0.025736 ] [ 0.007166 0.373748 0.86998 ] [ 0.803188 0.027724 0.9263 ] [ 0.003219 0.126906 0.626819 ] [ 0.597437 0.171971 0.472864 ] [ 0.402563 0.828029 0.527136 ] [ 0.607322 0.916191 0.226129 ] [ 0.992834 0.626252 0.13002 ] [ 0.6009 0.42706 0.727068 ] ] } "species" { "source-value" [ "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Cu" "Cu" "Cu" "Cu" "Cu" "Cu" "Cu" "Cu" "Cu" "Cu" "Cu" "Cu" "Cu" "Cu" "Cu" "Cu" "Cu" "Cu" "Cu" "Cu" "Cu" "Cu" "Cu" "Cu" "Cu" "Cu" "Cu" "Cu" "Cu" "Cu" "Cu" "Cu" "Cu" "Cu" "Cu" "Cu" "Cu" "Cu" "As" "As" "As" "As" "As" "As" "As" "As" "As" "As" "As" "As" "As" "As" "As" "As" "As" "As" "As" "As" ] } "cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "temperature" { "source-value" 0 "source-unit" "K" } "a" { "source-value" 9.85285616 "source-unit" "angstrom" } "b" { "source-value" 9.86878679 "source-unit" "angstrom" } "c" { "source-value" 12.88664897 "source-unit" "angstrom" } "alpha" { "source-value" 77.01378023 "source-unit" "degree" } "beta" { "source-value" 80.96048251 "source-unit" "degree" } "gamma" { "source-value" 67.54422001 "source-unit" "degree" } }