{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-tetragonal-crystal-npt" "instance-id" 1 "space-group" { "source-value" "I4/mcm" } "basis-atom-coordinates" { "source-value" [ [ 0 0 0.75 ] [ 0.5 0.5 0.75 ] [ 0.5 0.5 0.25 ] [ 0 0 0.25 ] [ 0.661903 0.838097 0 ] [ 0.161903 0.661903 0 ] [ 0.838097 0.338097 0 ] [ 0.338097 0.161903 0 ] [ 0.161903 0.338097 0.5 ] [ 0.661903 0.161903 0.5 ] [ 0.338097 0.838097 0.5 ] [ 0.838097 0.661903 0.5 ] [ 0 0.5 0.75 ] [ 0.5 0 0.75 ] [ 0.5 0 0.25 ] [ 0 0.5 0.25 ] [ 0.349901 0.849901 0.134 ] [ 0.349901 0.849901 0.866 ] [ 0.650099 0.150099 0.866 ] [ 0.849901 0.650099 0.866 ] [ 0.150099 0.349901 0.866 ] [ 0.150099 0.349901 0.134 ] [ 0.849901 0.650099 0.134 ] [ 0.650099 0.150099 0.134 ] [ 0 0 0 ] [ 0.5 0.5 0 ] [ 0.849901 0.349901 0.634 ] [ 0.849901 0.349901 0.366 ] [ 0.150099 0.650099 0.366 ] [ 0.349901 0.150099 0.366 ] [ 0.650099 0.849901 0.366 ] [ 0.650099 0.849901 0.634 ] [ 0.349901 0.150099 0.634 ] [ 0.150099 0.650099 0.634 ] [ 0.5 0.5 0.5 ] [ 0 0 0.5 ] ] } "species" { "source-value" [ "Ba" "Ba" "Ba" "Ba" "Pr" "Pr" "Pr" "Pr" "Pr" "Pr" "Pr" "Pr" "Mn" "Mn" "Mn" "Mn" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" ] } "cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "temperature" { "source-value" 0 "source-unit" "K" } "a" { "source-value" 7.96970992737 "source-unit" "angstrom" } "c" { "source-value" 13.7774850709 "source-unit" "angstrom" } }