{ "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" [ [ 0.5 0.5 0.75 ] [ 0 0 0.75 ] [ 0.164725 0.664725 0 ] [ 0.335275 0.164725 0 ] [ 0.664725 0.835275 0 ] [ 0.835275 0.335275 0 ] [ 0 0 0.25 ] [ 0.5 0.5 0.25 ] [ 0.664725 0.164725 0.5 ] [ 0.835275 0.664725 0.5 ] [ 0.164725 0.335275 0.5 ] [ 0.335275 0.835275 0.5 ] [ 0.5 0 0.75 ] [ 0 0.5 0.75 ] [ 0 0.5 0.25 ] [ 0.5 0 0.25 ] [ 0 0 0 ] [ 0.5 0.5 0 ] [ 0.640863 0.140863 0.155834 ] [ 0.859137 0.640863 0.155834 ] [ 0.140863 0.359137 0.155834 ] [ 0.140863 0.359137 0.844166 ] [ 0.859137 0.640863 0.844166 ] [ 0.640863 0.140863 0.844166 ] [ 0.359137 0.859137 0.844166 ] [ 0.359137 0.859137 0.155834 ] [ 0.5 0.5 0.5 ] [ 0 0 0.5 ] [ 0.140863 0.640863 0.655834 ] [ 0.359137 0.140863 0.655834 ] [ 0.640863 0.859137 0.655834 ] [ 0.640863 0.859137 0.344166 ] [ 0.359137 0.140863 0.344166 ] [ 0.140863 0.640863 0.344166 ] [ 0.859137 0.359137 0.344166 ] [ 0.859137 0.359137 0.655834 ] ] } "species" { "source-value" [ "Cs" "Cs" "Cs" "Cs" "Cs" "Cs" "Cs" "Cs" "Cs" "Cs" "Cs" "Cs" "Mn" "Mn" "Mn" "Mn" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "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" 9.38569864005 "source-unit" "angstrom" } "c" { "source-value" 15.0942619441 "source-unit" "angstrom" } }