{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-rhombohedral-crystal-npt" "instance-id" 1 "space-group" { "source-value" "R3" } "basis-atom-coordinates" { "source-value" [ [ 0 0 0.000651 ] [ 0 0 0.500324 ] [ 0.666667 0.333333 0.333985 ] [ 0.666667 0.333333 0.833657 ] [ 0.333333 0.666667 0.667318 ] [ 0.333333 0.666667 0.16699 ] [ 0 0 0.855084 ] [ 0 0 0.646229 ] [ 0 0 0.354754 ] [ 0.666667 0.333333 0.188418 ] [ 0.666667 0.333333 0.979562 ] [ 0.666667 0.333333 0.688088 ] [ 0.333333 0.666667 0.521751 ] [ 0.333333 0.666667 0.312896 ] [ 0.333333 0.666667 0.021421 ] [ 0 0 0.145123 ] [ 0.666667 0.333333 0.478456 ] [ 0.333333 0.666667 0.811789 ] [ 0.333556 0.371423 0.916557 ] [ 0.037867 0.666444 0.916557 ] [ 0.628577 0.962133 0.916557 ] [ 0.371608 0.038004 0.083922 ] [ 0.961996 0.333604 0.083922 ] [ 0.666396 0.628392 0.083922 ] [ 0.000223 0.704757 0.24989 ] [ 0.704534 0.999777 0.24989 ] [ 0.295243 0.295466 0.24989 ] [ 0.038274 0.371337 0.417256 ] [ 0.628663 0.666937 0.417256 ] [ 0.333063 0.961726 0.417256 ] [ 0.66689 0.03809 0.583224 ] [ 0.3712 0.33311 0.583224 ] [ 0.96191 0.6288 0.583224 ] [ 0.704941 0.704671 0.750589 ] [ 0.295329 0.00027 0.750589 ] [ 0.99973 0.295059 0.750589 ] [ 0.658921 0.526487 0.022863 ] [ 0.473513 0.132434 0.022863 ] [ 0.165246 0.182177 0.924609 ] [ 0.867566 0.341079 0.022863 ] [ 0.999912 0.796176 0.186886 ] [ 0.500505 0.346973 0.909922 ] [ 0.016931 0.834754 0.924609 ] [ 0.846468 0.499495 0.909922 ] [ 0.799794 0.805264 0.811438 ] [ 0.653027 0.153532 0.909922 ] [ 0.183701 0.019676 0.07477 ] [ 0.194736 0.99453 0.811438 ] [ 0.796264 0.000088 0.186886 ] [ 0.817823 0.983069 0.924609 ] [ 0.348784 0.847938 0.09139 ] [ 0.203824 0.203736 0.186886 ] [ 0.152062 0.500846 0.09139 ] [ 0.980324 0.164025 0.07477 ] [ 0.499154 0.651216 0.09139 ] [ 0.00547 0.200206 0.811438 ] [ 0.13429 0.660497 0.97692 ] [ 0.835975 0.816299 0.07477 ] [ 0.526207 0.86571 0.97692 ] [ 0.339503 0.473793 0.97692 ] [ 0.325587 0.85982 0.356196 ] [ 0.14018 0.465767 0.356196 ] [ 0.831912 0.515511 0.257943 ] [ 0.534233 0.674413 0.356196 ] [ 0.666579 0.12951 0.520219 ] [ 0.167172 0.680306 0.243255 ] [ 0.683598 0.168088 0.257943 ] [ 0.513134 0.832828 0.243255 ] [ 0.466461 0.138598 0.144772 ] [ 0.319694 0.486866 0.243255 ] [ 0.850367 0.353009 0.408104 ] [ 0.861402 0.327863 0.144772 ] [ 0.462931 0.333421 0.520219 ] [ 0.484489 0.316402 0.257943 ] [ 0.015451 0.181271 0.424723 ] [ 0.87049 0.537069 0.520219 ] [ 0.818729 0.834179 0.424723 ] [ 0.646991 0.497358 0.408104 ] [ 0.165821 0.984549 0.424723 ] [ 0.672137 0.533539 0.144772 ] [ 0.800956 0.99383 0.310253 ] [ 0.502642 0.149633 0.408104 ] [ 0.192874 0.199044 0.310253 ] [ 0.00617 0.807126 0.310253 ] [ 0.992254 0.193154 0.68953 ] [ 0.806846 0.799101 0.68953 ] [ 0.498579 0.848844 0.591276 ] [ 0.200899 0.007746 0.68953 ] [ 0.333246 0.462843 0.853553 ] [ 0.833838 0.013639 0.576588 ] [ 0.350265 0.501421 0.591276 ] [ 0.179801 0.166162 0.576588 ] [ 0.133127 0.471931 0.478105 ] [ 0.986361 0.820199 0.576588 ] [ 0.517034 0.686342 0.741437 ] [ 0.528069 0.661196 0.478105 ] [ 0.129597 0.666754 0.853553 ] [ 0.151156 0.649735 0.591276 ] [ 0.682118 0.514605 0.758056 ] [ 0.537157 0.870403 0.853553 ] [ 0.485395 0.167513 0.758056 ] [ 0.313658 0.830692 0.741437 ] [ 0.832487 0.317882 0.758056 ] [ 0.338804 0.866873 0.478105 ] [ 0.467623 0.327164 0.643587 ] [ 0.169308 0.482966 0.741437 ] [ 0.859541 0.532377 0.643587 ] [ 0.672836 0.140459 0.643587 ] ] } "species" { "source-value" [ "Mn" "Mn" "Mn" "Mn" "Mn" "Mn" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Cu" "Cu" "Cu" "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" ] } "cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "temperature" { "source-value" 0 "source-unit" "K" } "a" { "source-value" 8.65444413 "source-unit" "angstrom" } "alpha" { "source-value" 90 "source-unit" "degree" } }