{ "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" [ [ 0.250369 0.078473 0.746366 ] [ 0.250369 0.421527 0.246366 ] [ 0.749631 0.578473 0.753634 ] [ 0.749631 0.921527 0.253634 ] [ 0.250217 0.747929 0.492943 ] [ 0.749783 0.252071 0.507057 ] [ 0.250217 0.752071 0.992943 ] [ 0.749783 0.247929 0.007057 ] [ 0.750439 0.930418 0.750963 ] [ 0.249561 0.430418 0.749037 ] [ 0.249561 0.069582 0.249037 ] [ 0.750439 0.569582 0.250963 ] [ 0.150839 0.536721 0.883486 ] [ 0.849161 0.036721 0.616514 ] [ 0.849161 0.463279 0.116514 ] [ 0.150839 0.963279 0.383486 ] [ 0.349033 0.963607 0.115146 ] [ 0.650967 0.463607 0.384854 ] [ 0.650967 0.036393 0.884854 ] [ 0.349033 0.536393 0.615146 ] [ 0.936498 0.68681 0.408322 ] [ 0.063502 0.18681 0.091678 ] [ 0.063502 0.31319 0.591678 ] [ 0.936498 0.81319 0.908322 ] [ 0.249795 0.680819 0.250134 ] [ 0.750205 0.180819 0.249866 ] [ 0.750205 0.319181 0.749866 ] [ 0.249795 0.819181 0.750134 ] [ 0.564181 0.686515 0.093209 ] [ 0.435819 0.186515 0.406791 ] [ 0.435819 0.313485 0.906791 ] [ 0.564181 0.813485 0.593209 ] ] } "species" { "source-value" [ "Ca" "Ca" "Ca" "Ca" "Ti" "Ti" "Ti" "Ti" "Si" "Si" "Si" "Si" "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" 6.6646279452 "source-unit" "angstrom" } "b" { "source-value" 8.7727447 "source-unit" "angstrom" } "c" { "source-value" 7.14235581339 "source-unit" "angstrom" } "beta" { "source-value" 114.128165215 "source-unit" "degree" } }