{ "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" [ [ 0.5 0 0.5 ] [ 0 0 0 ] [ 0.759783 0.006579 0.757818 ] [ 0.552869 0.487392 0.39676 ] [ 0.089834 0.509081 0.909247 ] [ 0.910166 0.009081 0.590753 ] [ 0.447131 0.987392 0.10324 ] [ 0.240217 0.506579 0.742182 ] [ 0 0.5 0.5 ] [ 0.759783 0.493421 0.257818 ] [ 0.5 0.5 0 ] [ 0.552869 0.012608 0.89676 ] [ 0.089834 0.990919 0.409247 ] [ 0.910166 0.490919 0.090753 ] [ 0.447131 0.512608 0.60324 ] [ 0.240217 0.993421 0.242182 ] [ 0.333712 0.493706 0.169579 ] [ 0.838738 0.510023 0.67056 ] [ 0.666288 0.993706 0.330421 ] [ 0.161262 0.010023 0.82944 ] [ 0.838738 0.989977 0.17056 ] [ 0.333712 0.006294 0.669579 ] [ 0.161262 0.489977 0.32944 ] [ 0.666288 0.506294 0.830421 ] [ 0.258136 0.541014 0.255615 ] [ 0.156787 0.309184 0.107644 ] [ 0.705822 0.765092 0.624327 ] [ 0.689466 0.321187 0.57987 ] [ 0.229788 0.755494 0.105312 ] [ 0.066248 0.077563 0.889575 ] [ 0.59675 0.926462 0.40328 ] [ 0.477752 0.226751 0.249298 ] [ 0.012433 0.741751 0.767682 ] [ 0.987567 0.241751 0.732318 ] [ 0.522248 0.726751 0.250702 ] [ 0.40325 0.426462 0.09672 ] [ 0.933752 0.577563 0.610425 ] [ 0.770212 0.255494 0.394688 ] [ 0.310534 0.821187 0.92013 ] [ 0.294178 0.265092 0.875673 ] [ 0.843213 0.809184 0.392356 ] [ 0.741864 0.041014 0.244385 ] [ 0.258136 0.958986 0.755615 ] [ 0.156787 0.190816 0.607644 ] [ 0.705822 0.734908 0.124327 ] [ 0.689466 0.178813 0.07987 ] [ 0.229788 0.744506 0.605312 ] [ 0.066248 0.422437 0.389575 ] [ 0.59675 0.573538 0.90328 ] [ 0.477752 0.273249 0.749298 ] [ 0.012433 0.758249 0.267682 ] [ 0.987567 0.258249 0.232318 ] [ 0.522248 0.773249 0.750702 ] [ 0.40325 0.073538 0.59672 ] [ 0.933752 0.922437 0.110425 ] [ 0.770212 0.244506 0.894688 ] [ 0.310534 0.678813 0.42013 ] [ 0.294178 0.234908 0.375673 ] [ 0.843213 0.690816 0.892356 ] [ 0.741864 0.458986 0.744385 ] ] } "species" { "source-value" [ "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ta" "Ta" "Ta" "Ta" "Ta" "Ta" "Ta" "Ta" "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" "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" 10.57127632 "source-unit" "angstrom" } "b" { "source-value" 6.08987771 "source-unit" "angstrom" } "c" { "source-value" 18.90259459 "source-unit" "angstrom" } "beta" { "source-value" 123.90381333 "source-unit" "degree" } }