{ "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" [ [ 0.5 0.827768 0.75 ] [ 0.5 0.172232 0.25 ] [ 0 0.327768 0.75 ] [ 0 0.672232 0.25 ] [ 0 0.076569 0.75 ] [ 0 0.923431 0.25 ] [ 0.5 0.576569 0.75 ] [ 0.5 0.423431 0.25 ] [ 0.5 0.126759 0.75 ] [ 0.5 0.873241 0.25 ] [ 0.241687 0.03234 0.096714 ] [ 0.758313 0.03234 0.403286 ] [ 0.007205 0.811987 0.998884 ] [ 0.992795 0.811987 0.501116 ] [ 0.992795 0.188013 0.001116 ] [ 0.007205 0.188013 0.498884 ] [ 0.241687 0.96766 0.596714 ] [ 0.758313 0.96766 0.903286 ] [ 0 0.626759 0.75 ] [ 0 0.373241 0.25 ] [ 0.741687 0.53234 0.096714 ] [ 0.258313 0.53234 0.403286 ] [ 0.507205 0.311987 0.998884 ] [ 0.492795 0.311987 0.501116 ] [ 0.492795 0.688013 0.001116 ] [ 0.507205 0.688013 0.498884 ] [ 0.741687 0.46766 0.596714 ] [ 0.258313 0.46766 0.903286 ] ] } "species" { "source-value" [ "Ba" "Ba" "Ba" "Ba" "Gd" "Gd" "Gd" "Gd" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" ] } "cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "temperature" { "source-value" 0 "source-unit" "K" } "a" { "source-value" 5.57540653148 "source-unit" "angstrom" } "b" { "source-value" 19.4762818373 "source-unit" "angstrom" } "c" { "source-value" 6.93225321464 "source-unit" "angstrom" } "beta" { "source-value" 93.2711859809 "source-unit" "degree" } }