{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-hexagonal-crystal-npt" "instance-id" 1 "space-group" { "source-value" "P6/mmm" } "basis-atom-coordinates" { "source-value" [ [ 0.241638 0.758362 0 ] [ 0.758362 0.241638 0 ] [ 0.241638 0.483276 0 ] [ 0.276418 0.276418 0.30855 ] [ 0.848801 0.4244 0.5 ] [ 0.516724 0.758362 0 ] [ 0 0 0.176292 ] [ 0.276418 0 0.30855 ] [ 0.151199 0.5756 0.5 ] [ 0 0 0.823708 ] [ 0.5756 0.151199 0.5 ] [ 0 0.276418 0.30855 ] [ 0.5756 0.4244 0.5 ] [ 0.4244 0.5756 0.5 ] [ 0.276418 0.276418 0.69145 ] [ 0.276418 0 0.69145 ] [ 0.483276 0.241638 0 ] [ 0.723582 0 0.30855 ] [ 0.723582 0 0.69145 ] [ 0.758362 0.516724 0 ] [ 0 0.723582 0.30855 ] [ 0 0.723582 0.69145 ] [ 0 0.276418 0.69145 ] [ 0.4244 0.848801 0.5 ] [ 0.723582 0.723582 0.69145 ] [ 0.723582 0.723582 0.30855 ] [ 0.821141 0.642282 0.756915 ] [ 0.094385 0.18877 0.761631 ] [ 0.905615 0.81123 0.761631 ] [ 0.642282 0.821141 0.243085 ] [ 0.279006 0.408148 0.5 ] [ 0 0.579572 0.5 ] [ 0.357718 0.178859 0.243085 ] [ 0.849671 0.849671 0 ] [ 0.889112 0.545551 0.775971 ] [ 0.178859 0.821141 0.243085 ] [ 0.343561 0.889112 0.775971 ] [ 0.129143 0.408148 0.5 ] [ 0.110888 0.454449 0.775971 ] [ 0.233221 0.91656 0 ] [ 0.08344 0.766779 0 ] [ 0.446247 0.553753 0 ] [ 0.094385 0.905615 0.761631 ] [ 0.454449 0.343561 0.775971 ] [ 0.357718 0.178859 0.756915 ] [ 0.454449 0.110888 0.775971 ] [ 0.861735 0.861735 0.5 ] [ 0.420428 0.420428 0.5 ] [ 0.545551 0.889112 0.224029 ] [ 0.619197 0.238394 0.838742 ] [ 0.261854 0.523708 0.34533 ] [ 0.446247 0.892494 0 ] [ 0.591852 0.870857 0.5 ] [ 0 0.849671 0 ] [ 0.178859 0.357718 0.243085 ] [ 0.81123 0.905615 0.761631 ] [ 0 0.39336 0 ] [ 0.545551 0.656439 0.775971 ] [ 0.420428 0 0.5 ] [ 0.656439 0.545551 0.775971 ] [ 0.5 0 0.753802 ] [ 0.727004 0.863502 0.5 ] [ 0.138265 0 0.5 ] [ 0 0.861735 0.5 ] [ 0.333333 0.666667 0.5 ] [ 0.272996 0.136498 0.5 ] [ 0.129143 0.720994 0.5 ] [ 0.138265 0.138265 0.5 ] [ 0.720994 0.129143 0.5 ] [ 0.408148 0.129143 0.5 ] [ 0.68334 0.91656 0 ] [ 0 0.150329 0 ] [ 0.238394 0.619197 0.161258 ] [ 0.18877 0.094385 0.238369 ] [ 0.68334 0.766779 0 ] [ 0.136498 0.863502 0.5 ] [ 0.579572 0 0.5 ] [ 0.892494 0.446247 0 ] [ 0.523708 0.261854 0.34533 ] [ 0.110888 0.656439 0.775971 ] [ 0.08344 0.31666 0 ] [ 0.476292 0.738146 0.34533 ] [ 0.094385 0.18877 0.238369 ] [ 0.821141 0.178859 0.243085 ] [ 0.720994 0.591852 0.5 ] [ 0.553753 0.107506 0 ] [ 0.81123 0.905615 0.238369 ] [ 0.523708 0.261854 0.65467 ] [ 0.738146 0.261854 0.34533 ] [ 0.39336 0 0 ] [ 0.863502 0.136498 0.5 ] [ 0.861735 0 0.5 ] [ 0.905615 0.094385 0.761631 ] [ 0.107506 0.553753 0 ] [ 0.343561 0.454449 0.775971 ] [ 0.454449 0.343561 0.224029 ] [ 0.476292 0.738146 0.65467 ] [ 0.642282 0.821141 0.756915 ] [ 0.380803 0.761606 0.161258 ] [ 0.656439 0.545551 0.224029 ] [ 0.110888 0.454449 0.224029 ] [ 0.150329 0 0 ] [ 0.905615 0.81123 0.238369 ] [ 0.579572 0.579572 0.5 ] [ 0.60664 0 0 ] [ 0.5 0 0.246198 ] [ 0.619197 0.380803 0.838742 ] [ 0.849671 0 0 ] [ 0.545551 0.889112 0.775971 ] [ 0.738146 0.476292 0.65467 ] [ 0.870857 0.591852 0.5 ] [ 0.454449 0.110888 0.224029 ] [ 0.766779 0.68334 0 ] [ 0 0.5 0.246198 ] [ 0.279006 0.870857 0.5 ] [ 0.136498 0.272996 0.5 ] [ 0.380803 0.619197 0.838742 ] [ 0.408148 0.279006 0.5 ] [ 0 0.60664 0 ] [ 0.766779 0.08344 0 ] [ 0.91656 0.233221 0 ] [ 0.821141 0.642282 0.243085 ] [ 0.150329 0.150329 0 ] [ 0.863502 0.727004 0.5 ] [ 0.5 0.5 0.753802 ] [ 0.5 0.5 0.246198 ] [ 0.821141 0.178859 0.756915 ] [ 0.738146 0.476292 0.34533 ] [ 0.666667 0.333333 0.5 ] [ 0.178859 0.821141 0.756915 ] [ 0.761606 0.380803 0.838742 ] [ 0.545551 0.656439 0.224029 ] [ 0.619197 0.380803 0.161258 ] [ 0 0.138265 0.5 ] [ 0.380803 0.619197 0.161258 ] [ 0.343561 0.454449 0.224029 ] [ 0.889112 0.343561 0.224029 ] [ 0.619197 0.238394 0.161258 ] [ 0.738146 0.261854 0.65467 ] [ 0.261854 0.738146 0.65467 ] [ 0.60664 0.60664 0 ] [ 0.889112 0.343561 0.775971 ] [ 0.380803 0.761606 0.838742 ] [ 0.656439 0.110888 0.224029 ] [ 0.553753 0.446247 0 ] [ 0.91656 0.68334 0 ] [ 0.905615 0.094385 0.238369 ] [ 0.261854 0.523708 0.65467 ] [ 0.110888 0.656439 0.224029 ] [ 0.761606 0.380803 0.161258 ] [ 0.870857 0.279006 0.5 ] [ 0.889112 0.545551 0.224029 ] [ 0.31666 0.08344 0 ] [ 0.656439 0.110888 0.775971 ] [ 0.094385 0.905615 0.238369 ] [ 0 0 0.5 ] [ 0.591852 0.720994 0.5 ] [ 0.18877 0.094385 0.761631 ] [ 0 0.420428 0.5 ] [ 0.261854 0.738146 0.34533 ] [ 0.31666 0.233221 0 ] [ 0 0.5 0.753802 ] [ 0.233221 0.31666 0 ] [ 0.39336 0.39336 0 ] [ 0.238394 0.619197 0.838742 ] [ 0.343561 0.889112 0.224029 ] [ 0.178859 0.357718 0.756915 ] ] } "species" { "source-value" [ "Na" "Na" "Na" "Na" "Na" "Na" "Na" "Na" "Na" "Na" "Na" "Na" "Na" "Na" "Na" "Na" "Na" "Na" "Na" "Na" "Na" "Na" "Na" "Na" "Na" "Na" "Cd" "Cd" "Cd" "Cd" "Cd" "Cd" "Cd" "Cd" "Cd" "Cd" "Cd" "Cd" "Cd" "Cd" "Cd" "Cd" "Cd" "Cd" "Cd" "Cd" "Cd" "Cd" "Cd" "Cd" "Cd" "Cd" "Cd" "Cd" "Cd" "Cd" "Cd" "Cd" "Cd" "Cd" "Cd" "Cd" "Cd" "Cd" "Cd" "Cd" "Cd" "Cd" "Cd" "Cd" "Cd" "Cd" "Cd" "Cd" "Cd" "Cd" "Cd" "Cd" "Cd" "Cd" "Cd" "Cd" "Cd" "Cd" "Cd" "Cd" "Cd" "Cd" "Cd" "Cd" "Cd" "Cd" "Cd" "Cd" "Cd" "Cd" "Cd" "Cd" "Cd" "Cd" "Cd" "Cd" "Cd" "Cd" "Cd" "Cd" "Cd" "Cd" "Cd" "Cd" "Cd" "Cd" "Cd" "Cd" "Cd" "Cd" "Cd" "Cd" "Cd" "Cd" "Cd" "Cd" "Cd" "Cd" "Cd" "Cd" "Cd" "Cd" "Cd" "Cd" "Cd" "Cd" "Cd" "Cd" "Cd" "Cd" "Cd" "Cd" "Cd" "Cd" "Cd" "Cd" "Cd" "Cd" "Cd" "Cd" "Cd" "Cd" "Cd" "Cd" "Cd" "Cd" "Cd" "Cd" "Cd" "Cd" "Cd" "Cd" "Cd" "Cd" "Cd" "Cd" "Cd" "Cd" "Cd" "Cd" "Cd" ] } "cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "temperature" { "source-value" 0 "source-unit" "K" } "a" { "source-value" 21.70274204 "source-unit" "angstrom" } "c" { "source-value" 9.80643344 "source-unit" "angstrom" } }