{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-orthorhombic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "Ibmm" } "basis-atom-coordinates" { "source-value" [ [ 0.75 0.75 0.25 ] [ 0.75 0.25 0.25 ] [ 0.25 0.25 0.75 ] [ 0.25 0.75 0.75 ] [ 0.5 0 0 ] [ 0 0.5 0 ] [ 0 0.5 0.5 ] [ 0.5 0 0.5 ] [ 0.966654 0.681963 0.385809 ] [ 0.966654 0.318037 0.114191 ] [ 0.533346 0.181963 0.114191 ] [ 0.533346 0.818037 0.385809 ] [ 0.533346 0.818037 0.114191 ] [ 0.533346 0.181963 0.385809 ] [ 0.966654 0.318037 0.385809 ] [ 0.966654 0.681963 0.114191 ] [ 0.255063 0 0.030067 ] [ 0.255063 0 0.469933 ] [ 0.244937 0.5 0.469933 ] [ 0.244937 0.5 0.030067 ] [ 0.654165 0.5 0.25 ] [ 0.845835 0 0.25 ] [ 0.466654 0.181963 0.885809 ] [ 0.466654 0.818037 0.614191 ] [ 0.033346 0.681963 0.614191 ] [ 0.033346 0.318037 0.885809 ] [ 0.033346 0.318037 0.614191 ] [ 0.033346 0.681963 0.885809 ] [ 0.466654 0.818037 0.885809 ] [ 0.466654 0.181963 0.614191 ] [ 0.755063 0.5 0.530067 ] [ 0.755063 0.5 0.969933 ] [ 0.744937 0 0.969933 ] [ 0.744937 0 0.530067 ] [ 0.154165 0 0.75 ] [ 0.345835 0.5 0.75 ] ] } "species" { "source-value" [ "Cu" "Cu" "Cu" "Cu" "As" "As" "As" "As" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" ] } "cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "temperature" { "source-value" 0 "source-unit" "K" } "a" { "source-value" 6.96798207448 "source-unit" "angstrom" } "b" { "source-value" 6.99237257866 "source-unit" "angstrom" } "c" { "source-value" 10.970301526 "source-unit" "angstrom" } }