{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-orthorhombic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "Cmce" } "basis-atom-coordinates" { "source-value" [ [ 0 0.836365 0.563736 ] [ 0 0.163635 0.436264 ] [ 0.5 0.163635 0.063736 ] [ 0.5 0.836365 0.936264 ] [ 0.5 0.336365 0.563736 ] [ 0.5 0.663635 0.436264 ] [ 0 0.663635 0.063736 ] [ 0 0.336365 0.936264 ] [ 0 0.048512 0.859747 ] [ 0.5 0.951488 0.359747 ] [ 0 0.951488 0.140253 ] [ 0.5 0.048512 0.640253 ] [ 0.5 0.548512 0.859747 ] [ 0 0.451488 0.359747 ] [ 0.5 0.451488 0.140253 ] [ 0 0.548512 0.640253 ] [ 0.25 0.095398 0.75 ] [ 0.25 0.904602 0.25 ] [ 0.75 0.904602 0.25 ] [ 0.75 0.095398 0.75 ] [ 0 0.899182 0.920201 ] [ 0.5 0.899182 0.579799 ] [ 0.5 0.100818 0.420201 ] [ 0 0.100818 0.079799 ] [ 0.75 0.595398 0.75 ] [ 0.75 0.404602 0.25 ] [ 0.25 0.404602 0.25 ] [ 0.25 0.595398 0.75 ] [ 0.5 0.399182 0.920201 ] [ 0 0.399182 0.579799 ] [ 0 0.600818 0.420201 ] [ 0.5 0.600818 0.079799 ] ] } "species" { "source-value" [ "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" ] } "cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "temperature" { "source-value" 0 "source-unit" "K" } "a" { "source-value" 5.65749293 "source-unit" "angstrom" } "b" { "source-value" 11.59225378 "source-unit" "angstrom" } "c" { "source-value" 7.65287075 "source-unit" "angstrom" } }