{ "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 0.827985 0.25 ] [ 0.5 0.172015 0.75 ] [ 0 0.327985 0.25 ] [ 0 0.672015 0.75 ] [ 0 0.076691 0.25 ] [ 0 0.923309 0.75 ] [ 0.5 0.576691 0.25 ] [ 0.5 0.423309 0.75 ] [ 0.756972 0.968283 0.403566 ] [ 0.756972 0.031717 0.903566 ] [ 0.9932 0.811729 0.001819 ] [ 0.5 0.128615 0.25 ] [ 0.0068 0.811729 0.498181 ] [ 0.9932 0.188271 0.501819 ] [ 0.5 0.871385 0.75 ] [ 0.0068 0.188271 0.998181 ] [ 0.243028 0.968283 0.096434 ] [ 0.243028 0.031717 0.596434 ] [ 0.256972 0.468283 0.403566 ] [ 0.256972 0.531717 0.903566 ] [ 0.4932 0.311729 0.001819 ] [ 0 0.628615 0.25 ] [ 0.5068 0.311729 0.498181 ] [ 0.4932 0.688271 0.501819 ] [ 0 0.371385 0.75 ] [ 0.5068 0.688271 0.998181 ] [ 0.743028 0.468283 0.096434 ] [ 0.743028 0.531717 0.596434 ] ] } "species" { "source-value" [ "Ba" "Ba" "Ba" "Ba" "Y" "Y" "Y" "Y" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" ] } "cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "temperature" { "source-value" 0 "source-unit" "K" } "a" { "source-value" 5.94612611 "source-unit" "angstrom" } "b" { "source-value" 20.41448686 "source-unit" "angstrom" } "c" { "source-value" 7.25277656 "source-unit" "angstrom" } "beta" { "source-value" 93.40737776 "source-unit" "degree" } }