{ "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 ] [ 0.5 0.5 0 ] [ 0.168904 0.668904 0.147362 ] [ 0.331096 0.168904 0.147362 ] [ 0.668904 0.831096 0.147362 ] [ 0.668904 0.831096 0.852638 ] [ 0.331096 0.168904 0.852638 ] [ 0.168904 0.668904 0.852638 ] [ 0.831096 0.331096 0.852638 ] [ 0.831096 0.331096 0.147362 ] [ 0.5 0.5 0.5 ] [ 0 0 0.5 ] [ 0.668904 0.168904 0.647362 ] [ 0.831096 0.668904 0.647362 ] [ 0.168904 0.331096 0.647362 ] [ 0.168904 0.331096 0.352638 ] [ 0.831096 0.668904 0.352638 ] [ 0.668904 0.168904 0.352638 ] [ 0.331096 0.831096 0.352638 ] [ 0.331096 0.831096 0.647362 ] [ 0.5 0.5 0.75 ] [ 0 0 0.75 ] [ 0.378302 0.878302 0 ] [ 0.121698 0.378302 0 ] [ 0.878302 0.621698 0 ] [ 0.621698 0.121698 0 ] [ 0 0 0.25 ] [ 0.5 0.5 0.25 ] [ 0.878302 0.378302 0.5 ] [ 0.621698 0.878302 0.5 ] [ 0.378302 0.121698 0.5 ] [ 0.121698 0.621698 0.5 ] ] } "species" { "source-value" [ "Sr" "Sr" "Sr" "Sr" "Sr" "Sr" "Sr" "Sr" "Sr" "Sr" "Sr" "Sr" "Sr" "Sr" "Sr" "Sr" "Sr" "Sr" "Sr" "Sr" "Cd" "Cd" "Cd" "Cd" "Cd" "Cd" "Cd" "Cd" "Cd" "Cd" "Cd" "Cd" ] } "cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "temperature" { "source-value" 0 "source-unit" "K" } "a" { "source-value" 8.76650443786 "source-unit" "angstrom" } "c" { "source-value" 16.6707164097 "source-unit" "angstrom" } }