{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-orthorhombic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "Pmnn" } "basis-atom-coordinates" { "source-value" [ [ 0.5 0.702257 0.731322 ] [ 0.5 0.297743 0.268678 ] [ 0 0.202257 0.768678 ] [ 0 0.797743 0.231322 ] [ 0.5 0 0 ] [ 0 0.5 0.5 ] [ 0.5 0.75404 0.427211 ] [ 0.5 0.24596 0.572789 ] [ 0 0.25404 0.072789 ] [ 0 0.74596 0.927211 ] [ 0.5 0.31822 0.897349 ] [ 0.5 0.68178 0.102651 ] [ 0 0.81822 0.602651 ] [ 0 0.18178 0.397349 ] [ 0.758134 0.100182 0.10829 ] [ 0 0.588276 0.825578 ] [ 0.258134 0.600182 0.39171 ] [ 0 0.411724 0.174422 ] [ 0.741866 0.600182 0.39171 ] [ 0.741866 0.399818 0.60829 ] [ 0.241866 0.899818 0.89171 ] [ 0.241866 0.100182 0.10829 ] [ 0.5 0.911724 0.325578 ] [ 0.5 0.088276 0.674422 ] [ 0.258134 0.399818 0.60829 ] [ 0.758134 0.899818 0.89171 ] ] } "species" { "source-value" [ "Ba" "Ba" "Ba" "Ba" "Co" "Co" "Se" "Se" "Se" "Se" "Cl" "Cl" "Cl" "Cl" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" ] } "cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "temperature" { "source-value" 0 "source-unit" "K" } "a" { "source-value" 5.44541964 "source-unit" "angstrom" } "b" { "source-value" 6.88546648 "source-unit" "angstrom" } "c" { "source-value" 12.93089883 "source-unit" "angstrom" } }