{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-orthorhombic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "Cmce" } "basis-atom-coordinates" { "source-value" [ [ 0.261128 0 0.95988 ] [ 0.738872 0 0.04012 ] [ 0.944517 0.75 0.75 ] [ 0.944517 0.25 0.75 ] [ 0.055483 0.25 0.25 ] [ 0.761128 0 0.54012 ] [ 0.055483 0.75 0.25 ] [ 0.238872 0 0.45988 ] [ 0.761128 0.5 0.95988 ] [ 0.238872 0.5 0.04012 ] [ 0.444517 0.25 0.75 ] [ 0.444517 0.75 0.75 ] [ 0.555483 0.75 0.25 ] [ 0.261128 0.5 0.54012 ] [ 0.555483 0.25 0.25 ] [ 0.738872 0.5 0.45988 ] [ 0.911073 0.095901 0.160267 ] [ 0.899274 0.263642 0.47107 ] [ 0.817459 0.25 0.25 ] [ 0.899274 0.736358 0.47107 ] [ 0.0895 0.920352 0.306763 ] [ 0.63665 0.894099 0.402991 ] [ 0.5895 0.920352 0.193237 ] [ 0.222847 0.169197 0.414906 ] [ 0.088927 0.404099 0.660267 ] [ 0.887522 0.383874 0.116875 ] [ 0.112478 0.383874 0.883125 ] [ 0.5895 0.079648 0.193237 ] [ 0.63665 0.105901 0.402991 ] [ 0.911073 0.404099 0.339733 ] [ 0.100726 0.263642 0.52893 ] [ 0.777153 0.830803 0.585094 ] [ 0.4105 0.079648 0.806763 ] [ 0.088927 0.595901 0.660267 ] [ 0.112478 0.116126 0.616875 ] [ 0.722847 0.830803 0.085094 ] [ 0.86335 0.894099 0.902991 ] [ 0.088927 0.095901 0.839733 ] [ 0.277153 0.830803 0.914906 ] [ 0.36335 0.105901 0.597009 ] [ 0.9105 0.079648 0.693237 ] [ 0 0 0 ] [ 0.4105 0.920352 0.806763 ] [ 0.911073 0.595901 0.339733 ] [ 0.277153 0.169197 0.914906 ] [ 0.182541 0.75 0.75 ] [ 0.235262 0 0.712974 ] [ 0.5 0 0 ] [ 0.100726 0.236358 0.97107 ] [ 0.0895 0.079648 0.306763 ] [ 0.777153 0.169197 0.585094 ] [ 0.887522 0.616126 0.116875 ] [ 0.86335 0.105901 0.902991 ] [ 0.887522 0.116126 0.383125 ] [ 0.735262 0 0.787026 ] [ 0.100726 0.736358 0.52893 ] [ 0.764738 0 0.287026 ] [ 0.9105 0.920352 0.693237 ] [ 0.5 0 0.5 ] [ 0.112478 0.883874 0.616875 ] [ 0.222847 0.830803 0.414906 ] [ 0.112478 0.616126 0.883125 ] [ 0.817459 0.75 0.25 ] [ 0.13665 0.894099 0.097009 ] [ 0.911073 0.904099 0.160267 ] [ 0.088927 0.904099 0.839733 ] [ 0.13665 0.105901 0.097009 ] [ 0.722847 0.169197 0.085094 ] [ 0 0 0.5 ] [ 0.36335 0.894099 0.597009 ] [ 0.182541 0.25 0.75 ] [ 0.100726 0.763642 0.97107 ] [ 0.899274 0.763642 0.02893 ] [ 0.264738 0 0.212974 ] [ 0.887522 0.883874 0.383125 ] [ 0.899274 0.236358 0.02893 ] [ 0.411073 0.595901 0.160267 ] [ 0.399274 0.763642 0.47107 ] [ 0.317459 0.75 0.25 ] [ 0.399274 0.236358 0.47107 ] [ 0.5895 0.420352 0.306763 ] [ 0.13665 0.394099 0.402991 ] [ 0.0895 0.420352 0.193237 ] [ 0.722847 0.669197 0.414906 ] [ 0.588927 0.904099 0.660267 ] [ 0.387522 0.883874 0.116875 ] [ 0.612478 0.883874 0.883125 ] [ 0.0895 0.579648 0.193237 ] [ 0.13665 0.605901 0.402991 ] [ 0.411073 0.904099 0.339733 ] [ 0.600726 0.763642 0.52893 ] [ 0.277153 0.330803 0.585094 ] [ 0.9105 0.579648 0.806763 ] [ 0.588927 0.095901 0.660267 ] [ 0.612478 0.616126 0.616875 ] [ 0.222847 0.330803 0.085094 ] [ 0.36335 0.394099 0.902991 ] [ 0.588927 0.595901 0.839733 ] [ 0.777153 0.330803 0.914906 ] [ 0.86335 0.605901 0.597009 ] [ 0.4105 0.579648 0.693237 ] [ 0.5 0.5 0 ] [ 0.9105 0.420352 0.806763 ] [ 0.411073 0.095901 0.339733 ] [ 0.777153 0.669197 0.914906 ] [ 0.682541 0.25 0.75 ] [ 0.735262 0.5 0.712974 ] [ 0 0.5 0 ] [ 0.600726 0.736358 0.97107 ] [ 0.5895 0.579648 0.306763 ] [ 0.277153 0.669197 0.585094 ] [ 0.387522 0.116126 0.116875 ] [ 0.36335 0.605901 0.902991 ] [ 0.387522 0.616126 0.383125 ] [ 0.235262 0.5 0.787026 ] [ 0.600726 0.236358 0.52893 ] [ 0.264738 0.5 0.287026 ] [ 0.4105 0.420352 0.693237 ] [ 0 0.5 0.5 ] [ 0.612478 0.383874 0.616875 ] [ 0.722847 0.330803 0.414906 ] [ 0.612478 0.116126 0.883125 ] [ 0.317459 0.25 0.25 ] [ 0.63665 0.394099 0.097009 ] [ 0.411073 0.404099 0.160267 ] [ 0.588927 0.404099 0.839733 ] [ 0.63665 0.605901 0.097009 ] [ 0.222847 0.669197 0.085094 ] [ 0.5 0.5 0.5 ] [ 0.86335 0.394099 0.597009 ] [ 0.682541 0.75 0.75 ] [ 0.600726 0.263642 0.97107 ] [ 0.399274 0.263642 0.02893 ] [ 0.764738 0.5 0.212974 ] [ 0.387522 0.383874 0.383125 ] [ 0.399274 0.736358 0.02893 ] [ 0.946046 0.851722 0.551262 ] [ 0 0.865561 0 ] [ 0.249374 0.200904 0.098571 ] [ 0.749329 0.129044 0.256011 ] [ 0.750671 0.870956 0.756011 ] [ 0.250671 0.129044 0.743989 ] [ 0.249329 0.129044 0.243989 ] [ 0.249374 0.799096 0.098571 ] [ 0.053954 0.851722 0.448738 ] [ 0.543689 0 0.32725 ] [ 0 0.134439 0 ] [ 0.250626 0.200904 0.598571 ] [ 0 0.634439 0.5 ] [ 0.249329 0.870956 0.243989 ] [ 0.557873 0 0.800899 ] [ 0.749374 0.200904 0.401429 ] [ 0.053954 0.351722 0.051262 ] [ 0.250671 0.870956 0.743989 ] [ 0.750626 0.799096 0.901429 ] [ 0.442127 0 0.199101 ] [ 0.053954 0.648278 0.051262 ] [ 0.750626 0.200904 0.901429 ] [ 0.749329 0.870956 0.256011 ] [ 0.946046 0.648278 0.948738 ] [ 0.057873 0 0.699101 ] [ 0.456311 0 0.67275 ] [ 0.053954 0.148278 0.448738 ] [ 0.956311 0 0.82725 ] [ 0 0.365561 0.5 ] [ 0.250626 0.799096 0.598571 ] [ 0.942127 0 0.300899 ] [ 0.946046 0.351722 0.948738 ] [ 0.750671 0.129044 0.756011 ] [ 0.749374 0.799096 0.401429 ] [ 0.043689 0 0.17275 ] [ 0.946046 0.148278 0.551262 ] [ 0.446046 0.351722 0.551262 ] [ 0.5 0.365561 0 ] [ 0.749374 0.700904 0.098571 ] [ 0.249329 0.629044 0.256011 ] [ 0.250671 0.370956 0.756011 ] [ 0.750671 0.629044 0.743989 ] [ 0.749329 0.629044 0.243989 ] [ 0.749374 0.299096 0.098571 ] [ 0.553954 0.351722 0.448738 ] [ 0.043689 0.5 0.32725 ] [ 0.5 0.634439 0 ] [ 0.750626 0.700904 0.598571 ] [ 0.5 0.134439 0.5 ] [ 0.749329 0.370956 0.243989 ] [ 0.057873 0.5 0.800899 ] [ 0.249374 0.700904 0.401429 ] [ 0.553954 0.851722 0.051262 ] [ 0.750671 0.370956 0.743989 ] [ 0.250626 0.299096 0.901429 ] [ 0.942127 0.5 0.199101 ] [ 0.553954 0.148278 0.051262 ] [ 0.250626 0.700904 0.901429 ] [ 0.249329 0.370956 0.256011 ] [ 0.446046 0.148278 0.948738 ] [ 0.557873 0.5 0.699101 ] [ 0.956311 0.5 0.67275 ] [ 0.553954 0.648278 0.448738 ] [ 0.456311 0.5 0.82725 ] [ 0.5 0.865561 0.5 ] [ 0.750626 0.299096 0.598571 ] [ 0.442127 0.5 0.300899 ] [ 0.446046 0.851722 0.948738 ] [ 0.250671 0.629044 0.756011 ] [ 0.249374 0.299096 0.401429 ] [ 0.543689 0.5 0.17275 ] [ 0.446046 0.648278 0.551262 ] ] } "species" { "source-value" [ "Yb" "Yb" "Yb" "Yb" "Yb" "Yb" "Yb" "Yb" "Yb" "Yb" "Yb" "Yb" "Yb" "Yb" "Yb" "Yb" "Ni" "Ni" "Ni" "Ni" "Ni" "Ni" "Ni" "Ni" "Ni" "Ni" "Ni" "Ni" "Ni" "Ni" "Ni" "Ni" "Ni" "Ni" "Ni" "Ni" "Ni" "Ni" "Ni" "Ni" "Ni" "Ni" "Ni" "Ni" "Ni" "Ni" "Ni" "Ni" "Ni" "Ni" "Ni" "Ni" "Ni" "Ni" "Ni" "Ni" "Ni" "Ni" "Ni" "Ni" "Ni" "Ni" "Ni" "Ni" "Ni" "Ni" "Ni" "Ni" "Ni" "Ni" "Ni" "Ni" "Ni" "Ni" "Ni" "Ni" "Ni" "Ni" "Ni" "Ni" "Ni" "Ni" "Ni" "Ni" "Ni" "Ni" "Ni" "Ni" "Ni" "Ni" "Ni" "Ni" "Ni" "Ni" "Ni" "Ni" "Ni" "Ni" "Ni" "Ni" "Ni" "Ni" "Ni" "Ni" "Ni" "Ni" "Ni" "Ni" "Ni" "Ni" "Ni" "Ni" "Ni" "Ni" "Ni" "Ni" "Ni" "Ni" "Ni" "Ni" "Ni" "Ni" "Ni" "Ni" "Ni" "Ni" "Ni" "Ni" "Ni" "Ni" "Ni" "Ni" "Ni" "Ni" "Ni" "Ni" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" ] } "cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "temperature" { "source-value" 0 "source-unit" "K" } "a" { "source-value" 11.5436208158 "source-unit" "angstrom" } "b" { "source-value" 15.758992603 "source-unit" "angstrom" } "c" { "source-value" 11.19306079 "source-unit" "angstrom" } }