{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-monoclinic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "P2/c" } "basis-atom-coordinates" { "source-value" [ [ 0.747047 0.781342 0.369665 ] [ 0.252953 0.218658 0.630335 ] [ 0.252953 0.781342 0.130335 ] [ 0.747047 0.218658 0.869665 ] [ 0.5 0.399475 0.25 ] [ 0.5 0.600525 0.75 ] [ 0.5 0.879843 0.25 ] [ 0.5 0.120157 0.75 ] [ 0.610967 0.577139 0.383557 ] [ 0.389033 0.422861 0.616443 ] [ 0.389033 0.577139 0.116443 ] [ 0.610967 0.422861 0.883557 ] [ 0.541541 0.977691 0.185462 ] [ 0.458459 0.022309 0.814538 ] [ 0.458459 0.977691 0.314538 ] [ 0.541541 0.022309 0.685462 ] [ 0.71204 0.515323 0.48424 ] [ 0.28796 0.484677 0.51576 ] [ 0.28796 0.515323 0.01576 ] [ 0.71204 0.484677 0.98424 ] [ 0.492385 0.615548 0.424055 ] [ 0.507615 0.384452 0.575945 ] [ 0.507615 0.615548 0.075945 ] [ 0.492385 0.384452 0.924055 ] [ 0.704353 0.848112 0.488671 ] [ 0.295647 0.151888 0.511329 ] [ 0.295647 0.848112 0.011329 ] [ 0.704353 0.151888 0.988671 ] [ 0.845285 0.940328 0.362322 ] [ 0.154715 0.059672 0.637678 ] [ 0.154715 0.940328 0.137678 ] [ 0.845285 0.059672 0.862322 ] [ 0.928744 0.701063 0.464426 ] [ 0.071256 0.298937 0.535574 ] [ 0.071256 0.701063 0.035574 ] [ 0.928744 0.298937 0.964426 ] [ 0.783153 0.725279 0.245461 ] [ 0.216847 0.274721 0.754539 ] [ 0.216847 0.725279 0.254539 ] [ 0.783153 0.274721 0.745461 ] [ 0.686303 0.400496 0.223563 ] [ 0.313697 0.599504 0.776437 ] [ 0.313697 0.400496 0.276437 ] [ 0.686303 0.599504 0.723563 ] [ 0.41399 0.273948 0.140322 ] [ 0.58601 0.726052 0.859678 ] [ 0.58601 0.273948 0.359678 ] [ 0.41399 0.726052 0.640322 ] [ 0.682201 0.89272 0.56377 ] [ 0.317799 0.10728 0.43623 ] [ 0.317799 0.89272 0.93623 ] [ 0.682201 0.10728 0.06377 ] [ 0.910213 0.040107 0.357204 ] [ 0.089787 0.959893 0.642796 ] [ 0.089787 0.040107 0.142796 ] [ 0.910213 0.959893 0.857204 ] [ 0.043116 0.650687 0.526376 ] [ 0.956884 0.349313 0.473624 ] [ 0.956884 0.650687 0.973624 ] [ 0.043116 0.349313 0.026376 ] [ 0.814042 0.699702 0.169146 ] [ 0.185958 0.300298 0.830854 ] [ 0.185958 0.699702 0.330854 ] [ 0.814042 0.300298 0.669146 ] [ 0.802213 0.394801 0.207146 ] [ 0.197787 0.605199 0.792854 ] [ 0.197787 0.394801 0.292854 ] [ 0.802213 0.605199 0.707146 ] [ 0.360127 0.193756 0.070677 ] [ 0.639873 0.806244 0.929323 ] [ 0.639873 0.193756 0.429323 ] [ 0.360127 0.806244 0.570677 ] ] } "species" { "source-value" [ "Mn" "Mn" "Mn" "Mn" "Mn" "Mn" "P" "P" "P" "P" "P" "P" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "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" 9.12172887 "source-unit" "angstrom" } "b" { "source-value" 9.836443 "source-unit" "angstrom" } "c" { "source-value" 13.02297286 "source-unit" "angstrom" } "beta" { "source-value" 112.37849099 "source-unit" "degree" } }