{ "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 ] [ 0.659176 0.840824 0 ] [ 0.159176 0.659176 0 ] [ 0.840824 0.340824 0 ] [ 0.340824 0.159176 0 ] [ 0.159176 0.340824 0.5 ] [ 0.659176 0.159176 0.5 ] [ 0.340824 0.840824 0.5 ] [ 0.840824 0.659176 0.5 ] [ 0 0.5 0.75 ] [ 0.5 0 0.75 ] [ 0.5 0 0.25 ] [ 0 0.5 0.25 ] [ 0.349584 0.849584 0.133706 ] [ 0.349584 0.849584 0.866294 ] [ 0.650416 0.150416 0.866294 ] [ 0.849584 0.650416 0.866294 ] [ 0.150416 0.349584 0.866294 ] [ 0.150416 0.349584 0.133706 ] [ 0.849584 0.650416 0.133706 ] [ 0.650416 0.150416 0.133706 ] [ 0 0 0 ] [ 0.5 0.5 0 ] [ 0.849584 0.349584 0.633706 ] [ 0.849584 0.349584 0.366294 ] [ 0.150416 0.650416 0.366294 ] [ 0.349584 0.150416 0.366294 ] [ 0.650416 0.849584 0.366294 ] [ 0.650416 0.849584 0.633706 ] [ 0.349584 0.150416 0.633706 ] [ 0.150416 0.650416 0.633706 ] [ 0.5 0.5 0.5 ] [ 0 0 0.5 ] ] } "species" { "source-value" [ "Ba" "Ba" "Ba" "Ba" "Ce" "Ce" "Ce" "Ce" "Ce" "Ce" "Ce" "Ce" "Zn" "Zn" "Zn" "Zn" "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" 7.87127131511 "source-unit" "angstrom" } "c" { "source-value" 13.7394947004 "source-unit" "angstrom" } }