{ "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 0 0.25 ] [ 0.5 0.5 0.25 ] [ 0.815097 0.684903 0 ] [ 0.315097 0.815097 0 ] [ 0.684903 0.184903 0 ] [ 0.184903 0.315097 0 ] [ 0.315097 0.184903 0.5 ] [ 0.815097 0.315097 0.5 ] [ 0.184903 0.684903 0.5 ] [ 0.684903 0.815097 0.5 ] [ 0.659178 0.840822 0.124374 ] [ 0.659178 0.840822 0.875626 ] [ 0.340822 0.159178 0.875626 ] [ 0.840822 0.340822 0.875626 ] [ 0.159178 0.659178 0.875626 ] [ 0.159178 0.659178 0.124374 ] [ 0.5 0.5 0 ] [ 0 0 0 ] [ 0.340822 0.159178 0.124374 ] [ 0.840822 0.340822 0.124374 ] [ 0.159178 0.340822 0.624374 ] [ 0.159178 0.340822 0.375626 ] [ 0.840822 0.659178 0.375626 ] [ 0.340822 0.840822 0.375626 ] [ 0.659178 0.159178 0.375626 ] [ 0.659178 0.159178 0.624374 ] [ 0 0 0.5 ] [ 0.5 0.5 0.5 ] [ 0.840822 0.659178 0.624374 ] [ 0.340822 0.840822 0.624374 ] ] } "species" { "source-value" [ "Cs" "Cs" "Cs" "Cs" "Sn" "Sn" "Sn" "Sn" "Sn" "Sn" "Sn" "Sn" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" ] } "cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "temperature" { "source-value" 0 "source-unit" "K" } "a" { "source-value" 8.61835223638 "source-unit" "angstrom" } "c" { "source-value" 16.110624206 "source-unit" "angstrom" } }