{ "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" [ [ 0.201452 0.388054 0.731816 ] [ 0.868119 0.721387 0.06515 ] [ 0.534786 0.05472 0.398483 ] [ 0.853226 0.725029 0.672259 ] [ 0.519893 0.058363 0.005592 ] [ 0.18656 0.391696 0.338925 ] [ 0.799149 0.623839 0.266377 ] [ 0.465816 0.957172 0.59971 ] [ 0.132483 0.290506 0.933043 ] [ 0.868119 0.146732 0.56515 ] [ 0.534786 0.480065 0.898483 ] [ 0.201452 0.813399 0.231816 ] [ 0.132483 0.841977 0.433043 ] [ 0.799149 0.17531 0.766377 ] [ 0.465816 0.508644 0.09971 ] [ 0.158023 0.290506 0.433043 ] [ 0.82469 0.623839 0.766377 ] [ 0.491356 0.957172 0.09971 ] [ 0.871803 0.725029 0.172259 ] [ 0.53847 0.058363 0.505592 ] [ 0.205136 0.391696 0.838925 ] [ 0.274971 0.146774 0.172259 ] [ 0.941637 0.480107 0.505592 ] [ 0.608304 0.81344 0.838925 ] [ 0.871803 0.146774 0.672259 ] [ 0.53847 0.480107 0.005592 ] [ 0.205136 0.81344 0.338925 ] [ 0.278613 0.131881 0.56515 ] [ 0.94528 0.465214 0.898483 ] [ 0.611946 0.798548 0.231816 ] [ 0.611946 0.813399 0.731816 ] [ 0.278613 0.146732 0.06515 ] [ 0.94528 0.480065 0.398483 ] [ 0.82469 0.200851 0.266377 ] [ 0.491356 0.534184 0.59971 ] [ 0.158023 0.867517 0.933043 ] [ 0.853226 0.128197 0.172259 ] [ 0.519893 0.46153 0.505592 ] [ 0.18656 0.794864 0.838925 ] [ 0.376161 0.17531 0.266377 ] [ 0.042828 0.508644 0.59971 ] [ 0.709494 0.841977 0.933043 ] [ 0.186601 0.798548 0.731816 ] [ 0.853268 0.131881 0.06515 ] [ 0.519935 0.465214 0.398483 ] [ 0.709494 0.867517 0.433043 ] [ 0.376161 0.200851 0.766377 ] [ 0.042828 0.534184 0.09971 ] [ 0.274971 0.128197 0.672259 ] [ 0.941637 0.46153 0.005592 ] [ 0.608304 0.794864 0.338925 ] [ 0.853268 0.721387 0.56515 ] [ 0.519935 0.05472 0.898483 ] [ 0.186601 0.388054 0.231816 ] [ 0 0 0.997636 ] [ 0.666667 0.333333 0.33097 ] [ 0.333333 0.666667 0.664303 ] [ 0 0 0.497636 ] [ 0.666667 0.333333 0.83097 ] [ 0.333333 0.666667 0.164303 ] [ 0.144498 0.821165 0.633482 ] [ 0.811165 0.154498 0.966816 ] [ 0.477832 0.487831 0.300149 ] [ 0.859529 0.174902 0.361812 ] [ 0.526196 0.508235 0.695146 ] [ 0.192862 0.841569 0.028479 ] [ 0.676666 0.855502 0.633482 ] [ 0.343333 0.188835 0.966816 ] [ 0.01 0.522168 0.300149 ] [ 0.178835 0.323334 0.633482 ] [ 0.845502 0.656667 0.966816 ] [ 0.512169 0.99 0.300149 ] [ 0.343333 0.154498 0.466816 ] [ 0.01 0.487831 0.800149 ] [ 0.676666 0.821165 0.133482 ] [ 0.825098 0.684627 0.361812 ] [ 0.491765 0.01796 0.695146 ] [ 0.158431 0.351294 0.028479 ] [ 0 0 0.228391 ] [ 0.666667 0.333333 0.561725 ] [ 0.333333 0.666667 0.895058 ] [ 0.811165 0.656667 0.466816 ] [ 0.477832 0.99 0.800149 ] [ 0.144498 0.323334 0.133482 ] [ 0.648706 0.841569 0.528479 ] [ 0.315373 0.174902 0.861812 ] [ 0.98204 0.508235 0.195146 ] [ 0.315373 0.140471 0.361812 ] [ 0.98204 0.473804 0.695146 ] [ 0.648706 0.807138 0.028479 ] [ 0.192862 0.351294 0.528479 ] [ 0.859529 0.684627 0.861812 ] [ 0.526196 0.01796 0.195146 ] [ 0 0 0.728391 ] [ 0.666667 0.333333 0.061725 ] [ 0.333333 0.666667 0.395058 ] [ 0.845502 0.188835 0.466816 ] [ 0.512169 0.522168 0.800149 ] [ 0.178835 0.855502 0.133482 ] [ 0.158431 0.807138 0.528479 ] [ 0.825098 0.140471 0.861812 ] [ 0.491765 0.473804 0.195146 ] [ 0.911068 0.182729 0.3233 ] [ 0.577735 0.516062 0.656634 ] [ 0.244402 0.849395 0.989967 ] [ 0.030493 0.250933 0.613282 ] [ 0.697159 0.584266 0.946616 ] [ 0.363826 0.9176 0.279949 ] [ 0.887107 0.584266 0.446616 ] [ 0.553774 0.9176 0.779949 ] [ 0.22044 0.250933 0.113282 ] [ 0.9234 0.093879 0.460731 ] [ 0.590067 0.427212 0.794064 ] [ 0.256733 0.760546 0.127397 ] [ 0.139551 0.850034 0.673521 ] [ 0.806218 0.183367 0.006854 ] [ 0.472884 0.5167 0.340188 ] [ 0.825532 0.91646 0.531937 ] [ 0.492199 0.249793 0.86527 ] [ 0.158865 0.583126 0.198603 ] [ 0.817271 0.72834 0.3233 ] [ 0.483938 0.061673 0.656634 ] [ 0.150605 0.395006 0.989967 ] [ 0 0 0.686914 ] [ 0.666667 0.333333 0.020247 ] [ 0.333333 0.666667 0.35358 ] [ 0.604994 0.849395 0.489967 ] [ 0.27166 0.182729 0.8233 ] [ 0.938327 0.516062 0.156634 ] [ 0.277792 0.002181 0.385077 ] [ 0.944458 0.335515 0.71841 ] [ 0.611125 0.668848 0.051744 ] [ 0.415734 0.302841 0.446616 ] [ 0.0824 0.636174 0.779949 ] [ 0.749067 0.969507 0.113282 ] [ 0.244402 0.395006 0.489967 ] [ 0.911068 0.72834 0.8233 ] [ 0.577735 0.061673 0.156634 ] [ 0.728939 0.014798 0.620345 ] [ 0.395606 0.348132 0.953679 ] [ 0.062272 0.681465 0.287012 ] [ 0.098792 0.415179 0.543324 ] [ 0.765459 0.748512 0.876657 ] [ 0.432125 0.081845 0.209991 ] [ 0.651868 0.604394 0.453679 ] [ 0.318535 0.937728 0.787012 ] [ 0.985202 0.271061 0.120345 ] [ 0.492199 0.242406 0.36527 ] [ 0.158865 0.575739 0.698603 ] [ 0.825532 0.909072 0.031937 ] [ 0.256733 0.496188 0.627397 ] [ 0.9234 0.829521 0.960731 ] [ 0.590067 0.162854 0.294064 ] [ 0.952526 0.348132 0.453679 ] [ 0.619193 0.681465 0.787012 ] [ 0.285859 0.014798 0.120345 ] [ 0.816633 0.193782 0.506854 ] [ 0.4833 0.527116 0.840188 ] [ 0.149966 0.860449 0.173521 ] [ 0.057723 0.668848 0.551744 ] [ 0.72439 0.002181 0.885077 ] [ 0.391056 0.335515 0.21841 ] [ 0.331152 0.388875 0.551744 ] [ 0.997819 0.722208 0.885077 ] [ 0.664485 0.055542 0.21841 ] [ 0.72439 0.722208 0.385077 ] [ 0.391056 0.055542 0.71841 ] [ 0.057723 0.388875 0.051744 ] [ 0.149966 0.289518 0.673521 ] [ 0.816633 0.622851 0.006854 ] [ 0.4833 0.956184 0.340188 ] [ 0.22044 0.969507 0.613282 ] [ 0.887107 0.302841 0.946616 ] [ 0.553774 0.636174 0.279949 ] [ 0.503812 0.760546 0.627397 ] [ 0.170479 0.093879 0.960731 ] [ 0.837146 0.427212 0.294064 ] [ 0.697159 0.112893 0.446616 ] [ 0.363826 0.446226 0.779949 ] [ 0.030493 0.77956 0.113282 ] [ 0.757594 0.249793 0.36527 ] [ 0.424261 0.583126 0.698603 ] [ 0.090928 0.91646 0.031937 ] [ 0.710482 0.860449 0.673521 ] [ 0.377149 0.193782 0.006854 ] [ 0.043816 0.527116 0.340188 ] [ 0.985202 0.714141 0.620345 ] [ 0.651868 0.047474 0.953679 ] [ 0.318535 0.380807 0.287012 ] [ 0.239454 0.743267 0.627397 ] [ 0.906121 0.0766 0.960731 ] [ 0.572788 0.409933 0.294064 ] [ 0.27166 0.088932 0.3233 ] [ 0.938327 0.422265 0.656634 ] [ 0.604994 0.755598 0.989967 ] [ 0.997819 0.27561 0.385077 ] [ 0.664485 0.608944 0.71841 ] [ 0.331152 0.942277 0.051744 ] [ 0.285859 0.271061 0.620345 ] [ 0.952526 0.604394 0.953679 ] [ 0.619193 0.937728 0.287012 ] [ 0.584821 0.683613 0.543324 ] [ 0.251488 0.016947 0.876657 ] [ 0.918155 0.35028 0.209991 ] [ 0.989386 0.136207 0.241223 ] [ 0.656053 0.469541 0.574556 ] [ 0.32272 0.802874 0.90789 ] [ 0.146821 0.010614 0.241223 ] [ 0.813488 0.343947 0.574556 ] [ 0.480154 0.67728 0.90789 ] [ 0.863793 0.853179 0.241223 ] [ 0.530459 0.186512 0.574556 ] [ 0.197126 0.519846 0.90789 ] [ 0.983053 0.748512 0.376657 ] [ 0.64972 0.081845 0.709991 ] [ 0.316387 0.415179 0.043324 ] [ 0.090928 0.174468 0.531937 ] [ 0.757594 0.507801 0.86527 ] [ 0.424261 0.841135 0.198603 ] [ 0.611125 0.942277 0.551744 ] [ 0.277792 0.27561 0.885077 ] [ 0.944458 0.608944 0.21841 ] [ 0.906121 0.829521 0.460731 ] [ 0.572788 0.162854 0.794064 ] [ 0.239454 0.496188 0.127397 ] [ 0.750207 0.507801 0.36527 ] [ 0.416874 0.841135 0.698603 ] [ 0.08354 0.174468 0.031937 ] [ 0.765459 0.016947 0.376657 ] [ 0.432125 0.35028 0.709991 ] [ 0.098792 0.683613 0.043324 ] [ 0.251488 0.234541 0.376657 ] [ 0.918155 0.567875 0.709991 ] [ 0.584821 0.901208 0.043324 ] [ 0 0 0.186914 ] [ 0.666667 0.333333 0.520247 ] [ 0.333333 0.666667 0.85358 ] [ 0.150605 0.755598 0.489967 ] [ 0.817271 0.088932 0.8233 ] [ 0.483938 0.422265 0.156634 ] [ 0.316387 0.901208 0.543324 ] [ 0.983053 0.234541 0.876657 ] [ 0.64972 0.567875 0.209991 ] [ 0.806218 0.622851 0.506854 ] [ 0.472884 0.956184 0.840188 ] [ 0.139551 0.289518 0.173521 ] [ 0.863793 0.010614 0.741223 ] [ 0.530459 0.343947 0.074556 ] [ 0.197126 0.67728 0.40789 ] [ 0.395606 0.047474 0.453679 ] [ 0.062272 0.380807 0.787012 ] [ 0.728939 0.714141 0.120345 ] [ 0.989386 0.853179 0.741223 ] [ 0.656053 0.186512 0.074556 ] [ 0.32272 0.519846 0.40789 ] [ 0.377149 0.183367 0.506854 ] [ 0.043816 0.5167 0.840188 ] [ 0.710482 0.850034 0.173521 ] [ 0.170479 0.0766 0.460731 ] [ 0.837146 0.409933 0.794064 ] [ 0.503812 0.743267 0.127397 ] [ 0.146821 0.136207 0.741223 ] [ 0.813488 0.469541 0.074556 ] [ 0.480154 0.802874 0.40789 ] [ 0.749067 0.77956 0.613282 ] [ 0.415734 0.112893 0.946616 ] [ 0.0824 0.446226 0.279949 ] [ 0.08354 0.909072 0.531937 ] [ 0.750207 0.242406 0.86527 ] [ 0.416874 0.575739 0.198603 ] ] } "species" { "source-value" [ "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" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "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" 10.4456009862 "source-unit" "angstrom" } "alpha" { "source-value" 90 "source-unit" "degree" } }