{ "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" [ [ 0.5 0.5 0 ] [ 0 0 0.5 ] [ 0 0 0.082329 ] [ 0 0 0.917671 ] [ 0 0 0.774622 ] [ 0 0 0.225378 ] [ 0.5 0.5 0.582329 ] [ 0.5 0.5 0.417671 ] [ 0.5 0.5 0.274622 ] [ 0.5 0.5 0.725378 ] [ 0.5 0.5 0.834794 ] [ 0.5 0.5 0.165206 ] [ 0 0 0.334794 ] [ 0 0 0.665206 ] [ 0.5 0 0.945078 ] [ 0 0.5 0.945078 ] [ 0 0.5 0.054922 ] [ 0.5 0 0.054922 ] [ 0 0.5 0.445078 ] [ 0.5 0 0.445078 ] [ 0.5 0 0.554922 ] [ 0 0.5 0.554922 ] ] } "species" { "source-value" [ "Ba" "Ba" "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "I" "I" "I" "I" "O" "O" "O" "O" "O" "O" "O" "O" ] } "cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "temperature" { "source-value" 0 "source-unit" "K" } "a" { "source-value" 4.09101737004 "source-unit" "angstrom" } "c" { "source-value" 33.8870187496 "source-unit" "angstrom" } }