{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-monoclinic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "C2/c" } "basis-atom-coordinates" { "source-value" [ [ 0.932163 0.867322 0.326695 ] [ 0.067837 0.132678 0.673305 ] [ 0.067837 0.867322 0.173305 ] [ 0.169225 0.625413 0.90547 ] [ 0.830775 0.625413 0.59453 ] [ 0.169225 0.374587 0.40547 ] [ 0.932163 0.132678 0.826695 ] [ 0.830775 0.374587 0.09453 ] [ 0.432163 0.367322 0.326695 ] [ 0.567837 0.632678 0.673305 ] [ 0.567837 0.367322 0.173305 ] [ 0.669225 0.125413 0.90547 ] [ 0.330775 0.125413 0.59453 ] [ 0.669225 0.874587 0.40547 ] [ 0.432163 0.632678 0.826695 ] [ 0.330775 0.874587 0.09453 ] [ 0.828185 0.132426 0.435083 ] [ 0 0.384691 0.25 ] [ 0.828185 0.867574 0.935083 ] [ 0.171815 0.867574 0.564917 ] [ 0.171815 0.132426 0.064917 ] [ 0 0.615309 0.75 ] [ 0.328185 0.632426 0.435083 ] [ 0.5 0.884691 0.25 ] [ 0.328185 0.367574 0.935083 ] [ 0.671815 0.367574 0.564917 ] [ 0.671815 0.632426 0.064917 ] [ 0.5 0.115309 0.75 ] [ 0.061817 0.636256 0.52418 ] [ 0.938183 0.636256 0.97582 ] [ 0.061817 0.363744 0.02418 ] [ 0.938183 0.363744 0.47582 ] [ 0.221946 0.863787 0.318893 ] [ 0.221946 0.136213 0.818893 ] [ 0.778054 0.136213 0.681107 ] [ 0.778054 0.863787 0.181107 ] [ 0.561817 0.136256 0.52418 ] [ 0.438183 0.136256 0.97582 ] [ 0.561817 0.863744 0.02418 ] [ 0.438183 0.863744 0.47582 ] [ 0.721946 0.363787 0.318893 ] [ 0.721946 0.636213 0.818893 ] [ 0.278054 0.636213 0.681107 ] [ 0.278054 0.363787 0.181107 ] ] } "species" { "source-value" [ "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Pd" "Pd" "Pd" "Pd" "Pd" "Pd" "Pd" "Pd" "Pd" "Pd" "Pd" "Pd" "Pd" "Pd" "Pd" "Pd" ] } "cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "temperature" { "source-value" 0 "source-unit" "K" } "a" { "source-value" 21.0045107387 "source-unit" "angstrom" } "b" { "source-value" 5.70510064715 "source-unit" "angstrom" } "c" { "source-value" 7.87657126335 "source-unit" "angstrom" } "beta" { "source-value" 109.14480233 "source-unit" "degree" } }