{ "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 0.558717 0.75 ] [ 0 0.441283 0.25 ] [ 0.5 0.058717 0.75 ] [ 0.5 0.941283 0.25 ] [ 0 0 0.5 ] [ 0 0 0 ] [ 0.5 0.5 0.5 ] [ 0.5 0.5 0 ] [ 0.233232 0.020842 0.621731 ] [ 0.013687 0.303148 0.970495 ] [ 0.233232 0.979158 0.121731 ] [ 0 0.920835 0.75 ] [ 0.986313 0.303148 0.529505 ] [ 0.013687 0.696852 0.470495 ] [ 0 0.079165 0.25 ] [ 0.766768 0.020842 0.878269 ] [ 0.986313 0.696852 0.029505 ] [ 0.766768 0.979158 0.378269 ] [ 0.733232 0.520842 0.621731 ] [ 0.513687 0.803148 0.970495 ] [ 0.733232 0.479158 0.121731 ] [ 0.5 0.420835 0.75 ] [ 0.486313 0.803148 0.529505 ] [ 0.513687 0.196852 0.470495 ] [ 0.5 0.579165 0.25 ] [ 0.266768 0.520842 0.878269 ] [ 0.486313 0.196852 0.029505 ] [ 0.266768 0.479158 0.378269 ] ] } "species" { "source-value" [ "Ba" "Ba" "Ba" "Ba" "Y" "Y" "Y" "Y" "I" "I" "I" "I" "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" 14.0906168 "source-unit" "angstrom" } "b" { "source-value" 9.93582498 "source-unit" "angstrom" } "c" { "source-value" 11.89194001 "source-unit" "angstrom" } "beta" { "source-value" 115.20665262 "source-unit" "degree" } }