{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-orthorhombic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "Pbcm" } "basis-atom-coordinates" { "source-value" [ [ 0.464897 0.170832 0.25 ] [ 0.464897 0.329168 0.75 ] [ 0.535103 0.829168 0.75 ] [ 0.535103 0.670832 0.25 ] [ 0 0 0 ] [ 0 0.5 0 ] [ 0 0 0.5 ] [ 0 0.5 0.5 ] [ 0.190261 0.25 0 ] [ 0.190261 0.25 0.5 ] [ 0.141058 0.537065 0.25 ] [ 0.141058 0.962935 0.75 ] [ 0.337495 0.595377 0.586248 ] [ 0.337495 0.904623 0.086248 ] [ 0.337495 0.595377 0.913752 ] [ 0.337495 0.904623 0.413752 ] [ 0.662505 0.095377 0.586248 ] [ 0.662505 0.404623 0.086248 ] [ 0.662505 0.404623 0.413752 ] [ 0.662505 0.095377 0.913752 ] [ 0.858942 0.462935 0.75 ] [ 0.858942 0.037065 0.25 ] [ 0.809739 0.75 0 ] [ 0.809739 0.75 0.5 ] ] } "species" { "source-value" [ "Ba" "Ba" "Ba" "Ba" "Ca" "Ca" "Ca" "Ca" "I" "I" "I" "I" "I" "I" "I" "I" "I" "I" "I" "I" "I" "I" "I" "I" ] } "cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "temperature" { "source-value" 0 "source-unit" "K" } "a" { "source-value" 7.98316012 "source-unit" "angstrom" } "b" { "source-value" 11.19131268 "source-unit" "angstrom" } "c" { "source-value" 11.70998108 "source-unit" "angstrom" } }