{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-tetragonal-crystal-npt" "instance-id" 1 "space-group" { "source-value" "P4/mbm" } "basis-atom-coordinates" { "source-value" [ [ 0 0 0 ] [ 0.681836 0.181836 0.5 ] [ 0.181836 0.318164 0.5 ] [ 0.5 0.5 0 ] [ 0.818164 0.681836 0.5 ] [ 0.318164 0.818164 0.5 ] [ 0.3634 0.1366 0 ] [ 0.8634 0.3634 0 ] [ 0.1366 0.6366 0 ] [ 0.6366 0.8634 0 ] [ 0.5 0 0.239511 ] [ 0.5 0 0.760489 ] [ 0.214345 0.052065 0.264285 ] [ 0.214345 0.052065 0.735715 ] [ 0.700234 0.200234 0 ] [ 0.947935 0.214345 0.264285 ] [ 0.947935 0.214345 0.735715 ] [ 0.447935 0.285655 0.264285 ] [ 0.447935 0.285655 0.735715 ] [ 0.200234 0.299766 0 ] [ 0.714345 0.447935 0.264285 ] [ 0.714345 0.447935 0.735715 ] [ 0 0.5 0.760489 ] [ 0 0.5 0.239511 ] [ 0.285655 0.552065 0.264285 ] [ 0.285655 0.552065 0.735715 ] [ 0.799766 0.700234 0 ] [ 0.552065 0.714345 0.264285 ] [ 0.552065 0.714345 0.735715 ] [ 0.052065 0.785655 0.264285 ] [ 0.052065 0.785655 0.735715 ] [ 0.299766 0.799766 0 ] [ 0.785655 0.947935 0.264285 ] [ 0.785655 0.947935 0.735715 ] ] } "species" { "source-value" [ "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Y" "Y" "Y" "Y" "I" "I" "I" "I" "I" "I" "I" "I" "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" 13.31841784 "source-unit" "angstrom" } "c" { "source-value" 8.01321151 "source-unit" "angstrom" } }