{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-triclinic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "P1" } "basis-atom-coordinates" { "source-value" [ [ 0.507804 0.449507 0.411734 ] [ 0.50713 0.449645 0.080465 ] [ 0.005118 0.060158 0.586399 ] [ 0.008935 0.058594 0.255395 ] [ 0.982827 0.940598 0.747698 ] [ 0.984628 0.93191 0.41324 ] [ 0.986894 0.932397 0.082887 ] [ 0.51694 0.442972 0.749243 ] [ 0.485884 0.55763 0.918106 ] [ 0.484075 0.559472 0.583517 ] [ 0.484484 0.560452 0.253133 ] [ 0.018183 0.057445 0.918001 ] [ 0.970077 0.482028 0.496725 ] [ 0.969956 0.481786 0.165829 ] [ 0.474191 0.012158 0.501271 ] [ 0.508532 0.00311 0.000762 ] [ 0.49082 0.003315 0.665425 ] [ 0.473844 0.01333 0.169475 ] [ 0.500853 0.007231 0.333142 ] [ 0.002112 0.500308 0.833243 ] [ 0.501623 0.999675 0.833231 ] [ 0.999363 0.494877 0.002968 ] [ 0.998507 0.495866 0.664445 ] [ 0.99758 0.491101 0.333961 ] [ 0.909251 0.472623 0.914172 ] [ 0.914479 0.47213 0.577394 ] [ 0.916083 0.473095 0.245938 ] [ 0.793634 0.186729 0.346808 ] [ 0.811461 0.212642 0.815981 ] [ 0.79587 0.206103 0.482036 ] [ 0.787683 0.19203 0.680602 ] [ 0.796108 0.205772 0.150864 ] [ 0.794804 0.18753 0.0153 ] [ 0.712807 0.694845 0.817355 ] [ 0.690364 0.712256 0.680351 ] [ 0.709172 0.698198 0.483292 ] [ 0.694155 0.714338 0.348117 ] [ 0.693567 0.714825 0.01845 ] [ 0.709512 0.698211 0.152061 ] [ 0.592497 0.973164 0.920872 ] [ 0.592239 0.977855 0.579581 ] [ 0.591937 0.979089 0.248605 ] [ 0.418237 0.02791 0.417764 ] [ 0.407741 0.026289 0.745792 ] [ 0.417293 0.03078 0.086788 ] [ 0.310077 0.285764 0.985037 ] [ 0.293034 0.30672 0.849269 ] [ 0.314393 0.291905 0.650234 ] [ 0.298742 0.289057 0.515306 ] [ 0.315551 0.289305 0.319285 ] [ 0.298809 0.289145 0.184321 ] [ 0.213622 0.808923 0.987467 ] [ 0.213959 0.81116 0.648911 ] [ 0.194729 0.785773 0.850844 ] [ 0.218247 0.811196 0.318882 ] [ 0.21515 0.806891 0.514943 ] [ 0.215713 0.807059 0.183498 ] [ 0.093502 0.528413 0.752427 ] [ 0.097294 0.523481 0.421294 ] [ 0.097924 0.523229 0.089862 ] ] } "species" { "source-value" [ "Ca" "Ca" "Ca" "Ca" "Pr" "Pr" "Pr" "Pr" "Pr" "Pr" "Pr" "Pr" "Ti" "Ti" "Ti" "Ti" "Ti" "Ti" "Ti" "Ti" "Zn" "Zn" "Zn" "Zn" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "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" 5.50055694 "source-unit" "angstrom" } "b" { "source-value" 5.72497521 "source-unit" "angstrom" } "c" { "source-value" 23.41610841 "source-unit" "angstrom" } "alpha" { "source-value" 89.94756471 "source-unit" "degree" } "beta" { "source-value" 89.84813414 "source-unit" "degree" } "gamma" { "source-value" 89.70022313 "source-unit" "degree" } }