{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-tetragonal-crystal-npt" "instance-id" 1 "space-group" { "source-value" "P4/mmm" } "basis-atom-coordinates" { "source-value" [ [ 0.5 0.5 0.5 ] [ 0.5 0.5 0.144197 ] [ 0.5 0.5 0.855803 ] [ 0 0 0 ] [ 0 0 0.29131 ] [ 0 0 0.70869 ] [ 0 0.5 0 ] [ 0.5 0 0 ] [ 0 0 0.124636 ] [ 0 0 0.875364 ] [ 0 0.5 0.266778 ] [ 0.5 0 0.266778 ] [ 0 0.5 0.733222 ] [ 0.5 0 0.733222 ] [ 0 0 0.402567 ] [ 0 0 0.597433 ] ] } "species" { "source-value" [ "Cs" "Ba" "Ba" "Nb" "Nb" "Nb" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" ] } "cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "temperature" { "source-value" 0 "source-unit" "K" } "a" { "source-value" 4.02720984 "source-unit" "angstrom" } "c" { "source-value" 16.05604112 "source-unit" "angstrom" } }