{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-monoclinic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "Cm" } "basis-atom-coordinates" { "source-value" [ [ 0.375673 0 0.459383 ] [ 0.875673 0.5 0.459383 ] [ 0.067302 0.251098 0.352223 ] [ 0.191046 0.5 0.645753 ] [ 0.204653 0 0.125907 ] [ 0.217349 0.5 0.141156 ] [ 0.029709 0.745091 0.857752 ] [ 0.029709 0.254909 0.857752 ] [ 0.067302 0.748902 0.352223 ] [ 0.162728 0 0.638973 ] [ 0.567302 0.751098 0.352223 ] [ 0.691046 0 0.645753 ] [ 0.704653 0.5 0.125907 ] [ 0.717349 0 0.141156 ] [ 0.529709 0.245091 0.857752 ] [ 0.529709 0.754909 0.857752 ] [ 0.567302 0.248902 0.352223 ] [ 0.662728 0.5 0.638973 ] [ 0.15554 0.243727 0.230797 ] [ 0.195833 0.5 0.461593 ] [ 0.421075 0 0.271309 ] [ 0.419693 0.5 0.266736 ] [ 0.049384 0.250851 0.539144 ] [ 0.232356 0.746048 0.033457 ] [ 0.232356 0.253952 0.033457 ] [ 0.091283 0.5 0.768092 ] [ 0.15554 0.756273 0.230797 ] [ 0.010893 0 0.96316 ] [ 0.011415 0.5 0.962876 ] [ 0.181939 0 0.459752 ] [ 0.822746 0.250358 0.726736 ] [ 0.822746 0.749642 0.726736 ] [ 0.049384 0.749149 0.539144 ] [ 0.090012 0 0.770549 ] [ 0.65554 0.743727 0.230797 ] [ 0.695833 0 0.461593 ] [ 0.921075 0.5 0.271309 ] [ 0.919693 0 0.266736 ] [ 0.549384 0.750851 0.539144 ] [ 0.732356 0.246048 0.033457 ] [ 0.732356 0.753952 0.033457 ] [ 0.591283 0 0.768092 ] [ 0.65554 0.256273 0.230797 ] [ 0.510893 0.5 0.96316 ] [ 0.511415 0 0.962876 ] [ 0.681939 0.5 0.459752 ] [ 0.322746 0.750358 0.726736 ] [ 0.322746 0.249642 0.726736 ] [ 0.549384 0.249149 0.539144 ] [ 0.590012 0.5 0.770549 ] ] } "species" { "source-value" [ "Na" "Na" "Ti" "Ti" "Ti" "Ti" "Ti" "Ti" "Ti" "Ti" "Ti" "Ti" "Ti" "Ti" "Ti" "Ti" "Ti" "Ti" "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" 10.50530532 "source-unit" "angstrom" } "b" { "source-value" 5.97873514 "source-unit" "angstrom" } "c" { "source-value" 10.78085646 "source-unit" "angstrom" } "beta" { "source-value" 118.02666334 "source-unit" "degree" } }