{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-monoclinic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "P2_1/c" } "basis-atom-coordinates" { "source-value" [ [ 0.663241 0.866348 0.583586 ] [ 0.663241 0.633652 0.083586 ] [ 0.968911 0.90267 0.198931 ] [ 0.831491 0.362889 0.92756 ] [ 0.168509 0.637111 0.07244 ] [ 0.031089 0.40267 0.301069 ] [ 0.470925 0.912853 0.184765 ] [ 0.968911 0.59733 0.698931 ] [ 0.031089 0.09733 0.801069 ] [ 0.336759 0.133652 0.416414 ] [ 0.529075 0.087147 0.815235 ] [ 0.529075 0.412853 0.315235 ] [ 0.168509 0.862889 0.57244 ] [ 0.470925 0.587147 0.684765 ] [ 0.336759 0.366348 0.916414 ] [ 0.831491 0.137111 0.42756 ] [ 0.726256 0.190652 0.132244 ] [ 0.273744 0.690652 0.367756 ] [ 0.152457 0.18881 0.123245 ] [ 0.847543 0.81119 0.876755 ] [ 0.847543 0.68881 0.376755 ] [ 0.273744 0.809348 0.867756 ] [ 0.726256 0.309348 0.632244 ] [ 0.152457 0.31119 0.623245 ] [ 0.197124 0.041309 0.161077 ] [ 0.714512 0.042398 0.164202 ] [ 0.285488 0.542398 0.335798 ] [ 0.271117 0.723752 0.74365 ] [ 0.278208 0.276938 0.241859 ] [ 0.064152 0.773502 0.879116 ] [ 0.802876 0.541309 0.338923 ] [ 0.064152 0.726498 0.379116 ] [ 0.721792 0.723062 0.758141 ] [ 0.410452 0.736133 0.508797 ] [ 0.410452 0.763867 0.008797 ] [ 0.728883 0.223752 0.75635 ] [ 0.721792 0.776938 0.258141 ] [ 0.140188 0.26824 0.478307 ] [ 0.728883 0.276248 0.25635 ] [ 0.140188 0.23176 0.978307 ] [ 0.278208 0.223062 0.741859 ] [ 0.589548 0.236133 0.991203 ] [ 0.859812 0.73176 0.521693 ] [ 0.802876 0.958691 0.838923 ] [ 0.271117 0.776248 0.24365 ] [ 0.859812 0.76824 0.021693 ] [ 0.935848 0.273502 0.620884 ] [ 0.935848 0.226498 0.120884 ] [ 0.714512 0.457602 0.664202 ] [ 0.285488 0.957602 0.835798 ] [ 0.197124 0.458691 0.661077 ] [ 0.589548 0.263867 0.491203 ] [ 0.424372 0.499913 0.103636 ] [ 0.070112 0.00518 0.397629 ] [ 0.929888 0.99482 0.602371 ] [ 0.424372 0.000087 0.603636 ] [ 0.929888 0.50518 0.102371 ] [ 0.070112 0.49482 0.897629 ] [ 0.575628 0.500087 0.896364 ] [ 0.575628 0.999913 0.396364 ] ] } "species" { "source-value" [ "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "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" "F" "F" "F" "F" "F" "F" "F" "F" ] } "cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "temperature" { "source-value" 0 "source-unit" "K" } "a" { "source-value" 7.59567540737 "source-unit" "angstrom" } "b" { "source-value" 10.62534334 "source-unit" "angstrom" } "c" { "source-value" 11.0478766402 "source-unit" "angstrom" } "beta" { "source-value" 109.464744804 "source-unit" "degree" } }