{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-tetragonal-crystal-npt" "instance-id" 1 "space-group" { "source-value" "I4/mmm" } "basis-atom-coordinates" { "source-value" [ [ 0 0 0.885258 ] [ 0 0 0.114742 ] [ 0.5 0.5 0.385258 ] [ 0.5 0.5 0.614742 ] [ 0 0.5 0.75 ] [ 0.5 0 0.75 ] [ 0.5 0 0.25 ] [ 0 0.5 0.25 ] [ 0.5 0.5 0.185328 ] [ 0.5 0.5 0.814672 ] [ 0.5 0 0 ] [ 0 0.5 0 ] [ 0 0 0.685328 ] [ 0 0 0.314672 ] [ 0 0.5 0.5 ] [ 0.5 0 0.5 ] ] } "species" { "source-value" [ "Ba" "Ba" "Ba" "Ba" "Mn" "Mn" "Mn" "Mn" "Sb" "Sb" "Sb" "Sb" "Sb" "Sb" "Sb" "Sb" ] } "cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "temperature" { "source-value" 0 "source-unit" "K" } "a" { "source-value" 4.48683540442 "source-unit" "angstrom" } "c" { "source-value" 24.7105319238 "source-unit" "angstrom" } }