{ "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 0.183085 ] [ 0 0 0.816915 ] [ 0 0 0 ] [ 0.5 0.5 0.683085 ] [ 0.5 0.5 0.316915 ] [ 0.5 0.5 0.5 ] [ 0.5 0.5 0.901616 ] [ 0.5 0.5 0.098384 ] [ 0 0 0.401616 ] [ 0 0 0.598384 ] [ 0 0.5 0.904037 ] [ 0.5 0 0.904037 ] [ 0 0.5 0.095963 ] [ 0.5 0 0.095963 ] [ 0.5 0.5 0.192787 ] [ 0.5 0.5 0 ] [ 0.5 0.5 0.807213 ] [ 0.5 0 0.404037 ] [ 0 0.5 0.404037 ] [ 0.5 0 0.595963 ] [ 0 0.5 0.595963 ] [ 0 0 0.692787 ] [ 0 0 0.5 ] [ 0 0 0.307213 ] ] } "species" { "source-value" [ "Rb" "Rb" "Rb" "Rb" "Rb" "Rb" "Mn" "Mn" "Mn" "Mn" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" ] } "cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "temperature" { "source-value" 0 "source-unit" "K" } "a" { "source-value" 5.09981028715 "source-unit" "angstrom" } "c" { "source-value" 26.451211183 "source-unit" "angstrom" } }