{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-orthorhombic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "Pbcn" } "basis-atom-coordinates" { "source-value" [ [ 0 0.25 0.324719 ] [ 0 0.75 0.675281 ] [ 0.5 0.75 0.175281 ] [ 0.5 0.25 0.824719 ] [ 0 0 0 ] [ 0 0.5 0 ] [ 0.5 0 0.5 ] [ 0.5 0.5 0.5 ] [ 0.885369 0.952911 0.215898 ] [ 0.885369 0.452911 0.784102 ] [ 0.763008 0.749951 0.477149 ] [ 0.763008 0.249951 0.522851 ] [ 0.736992 0.249951 0.022851 ] [ 0.736992 0.749951 0.977149 ] [ 0.614631 0.952911 0.715898 ] [ 0.614631 0.452911 0.284102 ] [ 0.385369 0.047089 0.284102 ] [ 0.385369 0.547089 0.715898 ] [ 0.263008 0.250049 0.022851 ] [ 0.263008 0.750049 0.977149 ] [ 0.236992 0.250049 0.522851 ] [ 0.236992 0.750049 0.477149 ] [ 0.114631 0.547089 0.215898 ] [ 0.114631 0.047089 0.784102 ] ] } "species" { "source-value" [ "Ba" "Ba" "Ba" "Ba" "Sr" "Sr" "Sr" "Sr" "I" "I" "I" "I" "I" "I" "I" "I" "I" "I" "I" "I" "I" "I" "I" "I" ] } "cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "temperature" { "source-value" 0 "source-unit" "K" } "a" { "source-value" 8.4100025 "source-unit" "angstrom" } "b" { "source-value" 9.70018268 "source-unit" "angstrom" } "c" { "source-value" 14.72671766 "source-unit" "angstrom" } }