{ "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" [ [ 0.319406 0.180594 0.845961 ] [ 0.319406 0.180594 0.154039 ] [ 0.180594 0.680594 0.154039 ] [ 0.680594 0.819406 0.154039 ] [ 0.680594 0.819406 0.845961 ] [ 0 0 0 ] [ 0.819406 0.319406 0.154039 ] [ 0.819406 0.319406 0.845961 ] [ 0.5 0.5 0 ] [ 0.180594 0.680594 0.845961 ] [ 0.819406 0.680594 0.345961 ] [ 0.819406 0.680594 0.654039 ] [ 0.680594 0.180594 0.654039 ] [ 0.180594 0.319406 0.654039 ] [ 0.180594 0.319406 0.345961 ] [ 0.5 0.5 0.5 ] [ 0.319406 0.819406 0.654039 ] [ 0.319406 0.819406 0.345961 ] [ 0 0 0.5 ] [ 0.680594 0.180594 0.345961 ] [ 0.113837 0.386163 0 ] [ 0.386163 0.886163 0 ] [ 0.613837 0.113837 0 ] [ 0.886163 0.613837 0 ] [ 0 0 0.75 ] [ 0.5 0.5 0.75 ] [ 0.613837 0.886163 0.5 ] [ 0.886163 0.386163 0.5 ] [ 0.113837 0.613837 0.5 ] [ 0.386163 0.113837 0.5 ] [ 0.5 0.5 0.25 ] [ 0 0 0.25 ] ] } "species" { "source-value" [ "Ce" "Ce" "Ce" "Ce" "Ce" "Ce" "Ce" "Ce" "Ce" "Ce" "Ce" "Ce" "Ce" "Ce" "Ce" "Ce" "Ce" "Ce" "Ce" "Ce" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" ] } "cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "temperature" { "source-value" 0 "source-unit" "K" } "a" { "source-value" 7.74039614527 "source-unit" "angstrom" } "c" { "source-value" 12.9273360322 "source-unit" "angstrom" } }