{ "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" [ [ 0.780357 0.824283 0.893869 ] [ 0.50905 0.88631 0.060536 ] [ 0.043926 0.219643 0.893869 ] [ 0.377259 0.49095 0.060536 ] [ 0.11369 0.622741 0.060536 ] [ 0.175717 0.956074 0.893869 ] [ 0.447024 0.157616 0.227203 ] [ 0.175717 0.219643 0.393869 ] [ 0.710593 0.552976 0.227203 ] [ 0.043926 0.824283 0.393869 ] [ 0.780357 0.956074 0.393869 ] [ 0.842384 0.289407 0.227203 ] [ 0.11369 0.49095 0.560536 ] [ 0.842384 0.552976 0.727203 ] [ 0.377259 0.88631 0.560536 ] [ 0.710593 0.157616 0.727203 ] [ 0.447024 0.289407 0.727203 ] [ 0.50905 0.622741 0.560536 ] [ 0.881836 0.090221 0.096976 ] [ 0.875052 0.423555 0.930309 ] [ 0.576445 0.451497 0.930309 ] [ 0 0 0.998805 ] [ 0 0 0.498805 ] [ 0.909779 0.791615 0.096976 ] [ 0.548503 0.124948 0.930309 ] [ 0.208385 0.118164 0.096976 ] [ 0.548503 0.423555 0.430309 ] [ 0.541719 0.756888 0.263642 ] [ 0.243112 0.784831 0.263642 ] [ 0.666667 0.333333 0.332139 ] [ 0.666667 0.333333 0.832139 ] [ 0.576445 0.124948 0.430309 ] [ 0.215169 0.458281 0.263642 ] [ 0.875052 0.451497 0.430309 ] [ 0.215169 0.756888 0.763642 ] [ 0.208385 0.090221 0.596976 ] [ 0.909779 0.118164 0.596976 ] [ 0.333333 0.666667 0.665472 ] [ 0.333333 0.666667 0.165472 ] [ 0.243112 0.458281 0.763642 ] [ 0.881836 0.791615 0.596976 ] [ 0.541719 0.784831 0.763642 ] [ 0.856773 0.681167 0.981947 ] [ 0.652167 0.809894 0.148614 ] [ 0.190106 0.842273 0.148614 ] [ 0.824394 0.143227 0.981947 ] [ 0.318833 0.175606 0.981947 ] [ 0.157727 0.347833 0.148614 ] [ 0.52344 0.0145 0.315281 ] [ 0.318833 0.143227 0.481947 ] [ 0.856773 0.175606 0.481947 ] [ 0.49106 0.47656 0.315281 ] [ 0.9855 0.50894 0.315281 ] [ 0.824394 0.681167 0.481947 ] [ 0.190106 0.347833 0.648614 ] [ 0.9855 0.47656 0.815281 ] [ 0.52344 0.50894 0.815281 ] [ 0.157727 0.809894 0.648614 ] [ 0.652167 0.842273 0.648614 ] [ 0.49106 0.0145 0.815281 ] [ 0.940657 0.813662 0.817493 ] [ 0.94848 0.714822 0.858043 ] [ 0.223963 0.210347 0.237576 ] [ 0.618511 0.718187 0.024709 ] [ 0.223963 0.013616 0.737576 ] [ 0.519672 0.726009 0.98416 ] [ 0.281813 0.900325 0.024709 ] [ 0.161379 0.110361 0.72508 ] [ 0.161379 0.051018 0.22508 ] [ 0.986384 0.210347 0.737576 ] [ 0.273991 0.793662 0.98416 ] [ 0.948982 0.110361 0.22508 ] [ 0.889639 0.051018 0.72508 ] [ 0.873004 0.059343 0.817493 ] [ 0.789653 0.013616 0.237576 ] [ 0.948982 0.838621 0.72508 ] [ 0.889639 0.838621 0.22508 ] [ 0.766342 0.05152 0.858043 ] [ 0.986384 0.776037 0.237576 ] [ 0.206338 0.480328 0.98416 ] [ 0.789653 0.776037 0.737576 ] [ 0.285178 0.233658 0.858043 ] [ 0.099675 0.381489 0.024709 ] [ 0.186338 0.126996 0.817493 ] [ 0.607324 0.146995 0.150826 ] [ 0.615147 0.048155 0.191376 ] [ 0.89063 0.54368 0.570909 ] [ 0.285178 0.05152 0.358043 ] [ 0.89063 0.34695 0.070909 ] [ 0.186338 0.059343 0.317493 ] [ 0.94848 0.233658 0.358043 ] [ 0.828046 0.443694 0.058414 ] [ 0.828046 0.384352 0.558414 ] [ 0.65305 0.54368 0.070909 ] [ 0.940657 0.126996 0.317493 ] [ 0.615648 0.443694 0.558414 ] [ 0.556306 0.384352 0.058414 ] [ 0.539671 0.392676 0.150826 ] [ 0.45632 0.34695 0.570909 ] [ 0.615648 0.171954 0.058414 ] [ 0.556306 0.171954 0.558414 ] [ 0.433009 0.384853 0.191376 ] [ 0.65305 0.10937 0.570909 ] [ 0.873004 0.813662 0.317493 ] [ 0.45632 0.10937 0.070909 ] [ 0.951845 0.566991 0.191376 ] [ 0.766342 0.714822 0.358043 ] [ 0.853005 0.460329 0.150826 ] [ 0.273991 0.480328 0.48416 ] [ 0.281813 0.381489 0.524709 ] [ 0.557296 0.877013 0.904242 ] [ 0.951845 0.384853 0.691376 ] [ 0.557296 0.680283 0.404242 ] [ 0.853005 0.392676 0.650826 ] [ 0.615147 0.566991 0.691376 ] [ 0.494712 0.777027 0.391747 ] [ 0.494712 0.717685 0.891747 ] [ 0.319717 0.877013 0.404242 ] [ 0.607324 0.460329 0.650826 ] [ 0.282315 0.777027 0.891747 ] [ 0.222973 0.717685 0.391747 ] [ 0.206338 0.726009 0.48416 ] [ 0.122987 0.680283 0.904242 ] [ 0.282315 0.505288 0.391747 ] [ 0.222973 0.505288 0.891747 ] [ 0.099675 0.718187 0.524709 ] [ 0.319717 0.442704 0.904242 ] [ 0.539671 0.146995 0.650826 ] [ 0.122987 0.442704 0.404242 ] [ 0.618511 0.900325 0.524709 ] [ 0.433009 0.048155 0.691376 ] [ 0.519672 0.793662 0.48416 ] [ 0.993357 0.82221 0.969741 ] [ 0.963574 0.811605 0.853549 ] [ 0.680232 0.920349 0.105996 ] [ 0.774144 0.775118 0.15369 ] [ 0.643918 0.877925 0.200036 ] [ 0.788742 0.689415 0.033369 ] [ 0.891548 0.559189 0.987024 ] [ 0.746317 0.653101 0.939329 ] [ 0.214929 0.12102 0.251094 ] [ 0.214929 0.093909 0.751094 ] [ 0.224882 0.999026 0.15369 ] [ 0.521728 0.703093 0.020216 ] [ 0.906784 0.253683 0.939329 ] [ 0.511123 0.67331 0.136407 ] [ 0.32669 0.837813 0.136407 ] [ 0.900674 0.211258 0.033369 ] [ 0.296907 0.818635 0.020216 ] [ 0.906091 0.12102 0.751094 ] [ 0 0 0.07578 ] [ 0 0 0.57578 ] [ 0.87898 0.093909 0.251094 ] [ 0.848031 0.036426 0.853549 ] [ 0.122075 0.765993 0.200036 ] [ 0.828854 0.006643 0.969741 ] [ 0.079651 0.759883 0.105996 ] [ 0.440811 0.33236 0.987024 ] [ 0.66764 0.108452 0.987024 ] [ 0.906091 0.785071 0.251094 ] [ 0.87898 0.785071 0.751094 ] [ 0.162187 0.488877 0.136407 ] [ 0.181365 0.478272 0.020216 ] [ 0.234007 0.356082 0.200036 ] [ 0.240117 0.319768 0.105996 ] [ 0.346899 0.093216 0.939329 ] [ 0.310584 0.099326 0.033369 ] [ 0.188395 0.151969 0.853549 ] [ 0.17779 0.171146 0.969741 ] [ 0.000974 0.225856 0.15369 ] [ 0.660023 0.155544 0.303074 ] [ 0.630241 0.144939 0.186882 ] [ 0.346899 0.253683 0.439329 ] [ 0.440811 0.108452 0.487024 ] [ 0.310584 0.211258 0.533369 ] [ 0.455408 0.022749 0.366702 ] [ 0.558215 0.892522 0.320357 ] [ 0.412984 0.986435 0.272663 ] [ 0.881595 0.454354 0.584428 ] [ 0.881595 0.427242 0.084428 ] [ 0.891548 0.33236 0.487024 ] [ 0.188395 0.036426 0.353549 ] [ 0.573451 0.587016 0.272663 ] [ 0.17779 0.006643 0.469741 ] [ 0.993357 0.171146 0.469741 ] [ 0.56734 0.544592 0.366702 ] [ 0.963574 0.151969 0.353549 ] [ 0.572758 0.454354 0.084428 ] [ 0.666667 0.333333 0.409113 ] [ 0.666667 0.333333 0.909113 ] [ 0.545646 0.427242 0.584428 ] [ 0.514698 0.369759 0.186882 ] [ 0.788742 0.099326 0.533369 ] [ 0.49552 0.339977 0.303074 ] [ 0.746317 0.093216 0.439329 ] [ 0.107478 0.665693 0.320357 ] [ 0.334307 0.441785 0.320357 ] [ 0.572758 0.118405 0.584428 ] [ 0.545646 0.118405 0.084428 ] [ 0.828854 0.82221 0.469741 ] [ 0.848031 0.811605 0.353549 ] [ 0.900674 0.689415 0.533369 ] [ 0.906784 0.653101 0.439329 ] [ 0.013565 0.426549 0.272663 ] [ 0.977251 0.43266 0.366702 ] [ 0.855061 0.485302 0.186882 ] [ 0.844456 0.50448 0.303074 ] [ 0.66764 0.559189 0.487024 ] [ 0.32669 0.488877 0.636407 ] [ 0.296907 0.478272 0.520216 ] [ 0.013565 0.587016 0.772663 ] [ 0.107478 0.441785 0.820357 ] [ 0.977251 0.544592 0.866702 ] [ 0.122075 0.356082 0.700036 ] [ 0.224882 0.225856 0.65369 ] [ 0.079651 0.319768 0.605996 ] [ 0.548262 0.787687 0.917761 ] [ 0.548262 0.760575 0.417761 ] [ 0.558215 0.665693 0.820357 ] [ 0.855061 0.369759 0.686882 ] [ 0.240117 0.920349 0.605996 ] [ 0.844456 0.339977 0.803074 ] [ 0.660023 0.50448 0.803074 ] [ 0.234007 0.877925 0.700036 ] [ 0.630241 0.485302 0.686882 ] [ 0.239425 0.787687 0.417761 ] [ 0.333333 0.666667 0.742447 ] [ 0.333333 0.666667 0.242447 ] [ 0.212313 0.760575 0.917761 ] [ 0.181365 0.703093 0.520216 ] [ 0.455408 0.43266 0.866702 ] [ 0.162187 0.67331 0.636407 ] [ 0.412984 0.426549 0.772663 ] [ 0.774144 0.999026 0.65369 ] [ 0.000974 0.775118 0.65369 ] [ 0.239425 0.451738 0.917761 ] [ 0.212313 0.451738 0.417761 ] [ 0.49552 0.155544 0.803074 ] [ 0.514698 0.144939 0.686882 ] [ 0.56734 0.022749 0.866702 ] [ 0.573451 0.986435 0.772663 ] [ 0.680232 0.759883 0.605996 ] [ 0.643918 0.765993 0.700036 ] [ 0.521728 0.818635 0.520216 ] [ 0.511123 0.837813 0.636407 ] [ 0.334307 0.892522 0.820357 ] ] } "species" { "source-value" [ "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Mn" "Mn" "Mn" "Mn" "Mn" "Mn" "Mn" "Mn" "Mn" "Mn" "Mn" "Mn" "Mn" "Mn" "Mn" "Mn" "Mn" "Mn" "Mn" "Mn" "Mn" "Mn" "Mn" "Mn" "P" "P" "P" "P" "P" "P" "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" "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" "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" 10.86959458 "source-unit" "angstrom" } "alpha" { "source-value" 90 "source-unit" "degree" } }