{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-rhombohedral-crystal-npt" "instance-id" 1 "space-group" { "source-value" "R3c" } "basis-atom-coordinates" { "source-value" [ [ 0 0 0.82196 ] [ 0.666667 0.333333 0.155293 ] [ 0.333333 0.666667 0.488627 ] [ 0 0 0.32196 ] [ 0.666667 0.333333 0.655293 ] [ 0.333333 0.666667 0.988627 ] [ 0.85724 0.726145 0.566067 ] [ 0.523907 0.059478 0.899401 ] [ 0.190574 0.392811 0.232734 ] [ 0.797091 0.621802 0.268504 ] [ 0.463757 0.955136 0.601838 ] [ 0.130424 0.288469 0.935171 ] [ 0.378198 0.175288 0.268504 ] [ 0.044864 0.508622 0.601838 ] [ 0.711531 0.841955 0.935171 ] [ 0.267366 0.143528 0.173897 ] [ 0.934033 0.476862 0.50723 ] [ 0.600699 0.810195 0.840563 ] [ 0.202238 0.392811 0.732734 ] [ 0.868904 0.726145 0.066067 ] [ 0.535571 0.059478 0.399401 ] [ 0.876162 0.732634 0.173897 ] [ 0.542829 0.065967 0.50723 ] [ 0.209496 0.399301 0.840563 ] [ 0.876162 0.143528 0.673897 ] [ 0.542829 0.476862 0.00723 ] [ 0.209496 0.810195 0.340563 ] [ 0.824712 0.202909 0.268504 ] [ 0.491378 0.536243 0.601838 ] [ 0.158045 0.869576 0.935171 ] [ 0.130424 0.841955 0.435171 ] [ 0.797091 0.175288 0.768504 ] [ 0.463757 0.508622 0.101838 ] [ 0.868904 0.14276 0.566067 ] [ 0.535571 0.476093 0.899401 ] [ 0.202238 0.809426 0.232734 ] [ 0.273855 0.131096 0.566067 ] [ 0.940522 0.464429 0.899401 ] [ 0.607189 0.797762 0.232734 ] [ 0.711531 0.869576 0.435171 ] [ 0.378198 0.202909 0.768504 ] [ 0.044864 0.536243 0.101838 ] [ 0.267366 0.123838 0.673897 ] [ 0.934033 0.457171 0.00723 ] [ 0.600699 0.790504 0.340563 ] [ 0.856472 0.732634 0.673897 ] [ 0.523138 0.065967 0.00723 ] [ 0.189805 0.399301 0.340563 ] [ 0.607189 0.809426 0.732734 ] [ 0.273855 0.14276 0.066067 ] [ 0.940522 0.476093 0.399401 ] [ 0.158045 0.288469 0.435171 ] [ 0.824712 0.621802 0.768504 ] [ 0.491378 0.955136 0.101838 ] [ 0.190574 0.797762 0.732734 ] [ 0.85724 0.131096 0.066067 ] [ 0.523907 0.464429 0.399401 ] [ 0.856472 0.123838 0.173897 ] [ 0.523138 0.457171 0.50723 ] [ 0.189805 0.790504 0.840563 ] [ 0 0 0.997954 ] [ 0.666667 0.333333 0.331287 ] [ 0.333333 0.666667 0.664621 ] [ 0 0 0.497954 ] [ 0.666667 0.333333 0.831287 ] [ 0.333333 0.666667 0.164621 ] [ 0.807074 0.653458 0.467285 ] [ 0.473741 0.986791 0.800618 ] [ 0.140408 0.320125 0.133951 ] [ 0.679875 0.859592 0.633951 ] [ 0.346542 0.192926 0.967285 ] [ 0.013209 0.526259 0.300618 ] [ 0.162777 0.800406 0.531679 ] [ 0.829444 0.13374 0.865013 ] [ 0.49611 0.467073 0.198346 ] [ 0.829444 0.695704 0.365013 ] [ 0.49611 0.029037 0.698346 ] [ 0.162777 0.36237 0.031679 ] [ 0.846384 0.192926 0.467285 ] [ 0.51305 0.526259 0.800618 ] [ 0.179717 0.859592 0.133951 ] [ 0.140408 0.820283 0.633951 ] [ 0.807074 0.153616 0.967285 ] [ 0.473741 0.48695 0.300618 ] [ 0.346542 0.153616 0.467285 ] [ 0.013209 0.48695 0.800618 ] [ 0.679875 0.820283 0.133951 ] [ 0.179717 0.320125 0.633951 ] [ 0.846384 0.653458 0.967285 ] [ 0.51305 0.986791 0.300618 ] [ 0 0 0.233132 ] [ 0.666667 0.333333 0.566465 ] [ 0.333333 0.666667 0.899799 ] [ 0.63763 0.837223 0.531679 ] [ 0.304296 0.170556 0.865013 ] [ 0.970963 0.50389 0.198346 ] [ 0.304296 0.13374 0.365013 ] [ 0.970963 0.467073 0.698346 ] [ 0.63763 0.800406 0.031679 ] [ 0 0 0.733132 ] [ 0.666667 0.333333 0.066465 ] [ 0.333333 0.666667 0.399799 ] [ 0.199594 0.36237 0.531679 ] [ 0.86626 0.695704 0.865013 ] [ 0.532927 0.029037 0.198346 ] [ 0.86626 0.170556 0.365013 ] [ 0.532927 0.50389 0.698346 ] [ 0.199594 0.837223 0.031679 ] [ 0.136464 0.846934 0.674369 ] [ 0.803131 0.180268 0.007702 ] [ 0.469798 0.513601 0.341035 ] [ 0.803131 0.622863 0.507702 ] [ 0.469798 0.956196 0.841035 ] [ 0.136464 0.28953 0.174369 ] [ 0.731892 0.020424 0.621914 ] [ 0.398559 0.353757 0.955247 ] [ 0.065226 0.68709 0.288581 ] [ 0.757767 0.522163 0.366464 ] [ 0.424434 0.855496 0.699797 ] [ 0.091101 0.188829 0.033131 ] [ 0.811171 0.908899 0.533131 ] [ 0.477837 0.242233 0.866464 ] [ 0.144504 0.575566 0.199797 ] [ 0.979576 0.711469 0.621914 ] [ 0.646243 0.044802 0.955247 ] [ 0.31291 0.378135 0.288581 ] [ 0.902969 0.822048 0.458957 ] [ 0.569636 0.155381 0.79229 ] [ 0.236302 0.488715 0.125623 ] [ 0.097729 0.188829 0.533131 ] [ 0.764396 0.522163 0.866464 ] [ 0.431062 0.855496 0.199797 ] [ 0.571641 0.679457 0.546859 ] [ 0.238308 0.012791 0.880192 ] [ 0.904975 0.346124 0.213526 ] [ 0.573427 0.830986 0.493741 ] [ 0.240094 0.164319 0.827074 ] [ 0.90676 0.497652 0.160407 ] [ 0.85927 0.001242 0.746321 ] [ 0.525937 0.334575 0.079655 ] [ 0.192604 0.667908 0.412988 ] [ 0.141971 0.14073 0.746321 ] [ 0.808638 0.474063 0.079655 ] [ 0.475305 0.807396 0.412988 ] [ 0.720125 0.725313 0.387081 ] [ 0.386792 0.058646 0.720415 ] [ 0.053458 0.391979 0.053748 ] [ 0.987209 0.761692 0.380192 ] [ 0.653876 0.095025 0.713526 ] [ 0.320543 0.428359 0.046859 ] [ 0.257559 0.426573 0.493741 ] [ 0.924225 0.759906 0.827074 ] [ 0.590892 0.09324 0.160407 ] [ 0.240094 0.075775 0.327074 ] [ 0.90676 0.409108 0.660407 ] [ 0.573427 0.742441 0.993741 ] [ 0.955198 0.353757 0.455247 ] [ 0.621865 0.68709 0.788581 ] [ 0.288531 0.020424 0.121914 ] [ 0.646243 0.601441 0.455247 ] [ 0.31291 0.934774 0.788581 ] [ 0.979576 0.268108 0.121914 ] [ 0.238308 0.225517 0.380192 ] [ 0.904975 0.558851 0.713526 ] [ 0.571641 0.892184 0.046859 ] [ 0.694251 0.120653 0.448611 ] [ 0.360918 0.453986 0.781944 ] [ 0.027585 0.78732 0.115278 ] [ 0.274687 0.994812 0.387081 ] [ 0.941354 0.328146 0.720415 ] [ 0.608021 0.661479 0.053748 ] [ 0 0 0.691806 ] [ 0.666667 0.333333 0.02514 ] [ 0.333333 0.666667 0.358473 ] [ 0.053458 0.661479 0.553748 ] [ 0.720125 0.994812 0.887081 ] [ 0.386792 0.328146 0.220415 ] [ 0.21268 0.972415 0.615278 ] [ 0.879347 0.305749 0.948611 ] [ 0.546014 0.639082 0.281944 ] [ 0.774483 0.012791 0.380192 ] [ 0.441149 0.346124 0.713526 ] [ 0.107816 0.679457 0.046859 ] [ 0.924225 0.164319 0.327074 ] [ 0.590892 0.497652 0.660407 ] [ 0.257559 0.830986 0.993741 ] [ 0.511285 0.763698 0.625623 ] [ 0.177952 0.097031 0.958957 ] [ 0.844619 0.430364 0.29229 ] [ 0.141971 0.001242 0.246321 ] [ 0.808638 0.334575 0.579655 ] [ 0.475305 0.667908 0.912988 ] [ 0.608021 0.946542 0.553748 ] [ 0.274687 0.279875 0.887081 ] [ 0.941354 0.613208 0.220415 ] [ 0.377137 0.180268 0.507702 ] [ 0.043804 0.513601 0.841035 ] [ 0.71047 0.846934 0.174369 ] [ 0.320543 0.892184 0.546859 ] [ 0.987209 0.225517 0.880192 ] [ 0.653876 0.558851 0.213526 ] [ 0.091101 0.902271 0.533131 ] [ 0.757767 0.235604 0.866464 ] [ 0.424434 0.568938 0.199797 ] [ 0.398559 0.044802 0.455247 ] [ 0.065226 0.378135 0.788581 ] [ 0.731892 0.711469 0.121914 ] [ 0.005188 0.279875 0.387081 ] [ 0.671854 0.613208 0.720415 ] [ 0.338521 0.946542 0.053748 ] [ 0.288531 0.268108 0.621914 ] [ 0.955198 0.601441 0.955247 ] [ 0.621865 0.934774 0.288581 ] [ 0.998758 0.858029 0.746321 ] [ 0.665425 0.191362 0.079655 ] [ 0.332092 0.524695 0.412988 ] [ 0.919079 0.097031 0.458957 ] [ 0.585746 0.430364 0.79229 ] [ 0.252412 0.763698 0.125623 ] [ 0.107816 0.428359 0.546859 ] [ 0.774483 0.761692 0.880192 ] [ 0.441149 0.095025 0.213526 ] [ 0.027585 0.240265 0.615278 ] [ 0.694251 0.573598 0.948611 ] [ 0.360918 0.906931 0.281944 ] [ 0.153066 0.28953 0.674369 ] [ 0.819732 0.622863 0.007702 ] [ 0.486399 0.956196 0.341035 ] [ 0.71047 0.863536 0.674369 ] [ 0.377137 0.196869 0.007702 ] [ 0.043804 0.530202 0.341035 ] [ 0.879347 0.573598 0.448611 ] [ 0.546014 0.906931 0.781944 ] [ 0.21268 0.240265 0.115278 ] [ 0.764396 0.242233 0.366464 ] [ 0.431062 0.575566 0.699797 ] [ 0.097729 0.908899 0.033131 ] [ 0.819732 0.196869 0.507702 ] [ 0.486399 0.530202 0.841035 ] [ 0.153066 0.863536 0.174369 ] [ 0.477837 0.235604 0.366464 ] [ 0.144504 0.568938 0.699797 ] [ 0.811171 0.902271 0.033131 ] [ 0.85927 0.858029 0.246321 ] [ 0.525937 0.191362 0.579655 ] [ 0.192604 0.524695 0.912988 ] [ 0.835681 0.759906 0.327074 ] [ 0.502348 0.09324 0.660407 ] [ 0.169014 0.426573 0.993741 ] [ 0.998758 0.14073 0.246321 ] [ 0.665425 0.474063 0.579655 ] [ 0.332092 0.807396 0.912988 ] [ 0.177952 0.080921 0.458957 ] [ 0.844619 0.414254 0.79229 ] [ 0.511285 0.747588 0.125623 ] [ 0.338521 0.391979 0.553748 ] [ 0.005188 0.725313 0.887081 ] [ 0.671854 0.058646 0.220415 ] [ 0.759735 0.78732 0.615278 ] [ 0.426402 0.120653 0.948611 ] [ 0.093069 0.453986 0.281944 ] [ 0.426402 0.305749 0.448611 ] [ 0.093069 0.639082 0.781944 ] [ 0.759735 0.972415 0.115278 ] [ 0.169014 0.742441 0.493741 ] [ 0.835681 0.075775 0.827074 ] [ 0.502348 0.409108 0.160407 ] [ 0.252412 0.488715 0.625623 ] [ 0.919079 0.822048 0.958957 ] [ 0.585746 0.155381 0.29229 ] [ 0.236302 0.747588 0.625623 ] [ 0.902969 0.080921 0.958957 ] [ 0.569636 0.414254 0.29229 ] [ 0 0 0.191806 ] [ 0.666667 0.333333 0.52514 ] [ 0.333333 0.666667 0.858473 ] ] } "species" { "source-value" [ "Li" "Li" "Li" "Li" "Li" "Li" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Mn" "Mn" "Mn" "Mn" "Mn" "Mn" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "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" "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" "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" "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" 10.4397856023 "source-unit" "angstrom" } "alpha" { "source-value" 90 "source-unit" "degree" } }