{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-orthorhombic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "Pbmm" } "basis-atom-coordinates" { "source-value" [ [ 0 0.75 0.010008 ] [ 0 0.25 0.989992 ] [ 0 0.001279 0.236652 ] [ 0 0.498721 0.236652 ] [ 0 0 0.5 ] [ 0 0.5 0.5 ] [ 0 0.998721 0.763348 ] [ 0 0.501279 0.763348 ] [ 0.5 0.75 0.062613 ] [ 0 0.035166 0.100887 ] [ 0 0.464834 0.100887 ] [ 0 0.75 0.202702 ] [ 0.5 0.002048 0.238742 ] [ 0.5 0.497952 0.238742 ] [ 0 0.25 0.273079 ] [ 0 0.927342 0.368497 ] [ 0 0.572658 0.368497 ] [ 0 0.25 0.463257 ] [ 0.5 0 0.5 ] [ 0.5 0.5 0.5 ] [ 0 0.75 0.536743 ] [ 0 0.072658 0.631503 ] [ 0 0.427342 0.631503 ] [ 0 0.75 0.726921 ] [ 0.5 0.997952 0.761258 ] [ 0.5 0.502048 0.761258 ] [ 0 0.25 0.797298 ] [ 0 0.964834 0.899113 ] [ 0 0.535166 0.899113 ] [ 0.5 0.25 0.937387 ] ] } "species" { "source-value" [ "Ba" "Ba" "Y" "Y" "Y" "Y" "Y" "Y" "Br" "Br" "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" 5.66029191 "source-unit" "angstrom" } "b" { "source-value" 10.88951725 "source-unit" "angstrom" } "c" { "source-value" 20.44134019 "source-unit" "angstrom" } }