{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-tetragonal-crystal-npt" "instance-id" 1 "space-group" { "source-value" "I4/mmm" } "basis-atom-coordinates" { "source-value" [ [ 0.5 0.5 0 ] [ 0 0 0.5 ] [ 0.5 0 0.118016 ] [ 0.5 0 0.881984 ] [ 0 0.5 0.118016 ] [ 0 0.5 0.881984 ] [ 0 0.5 0.618016 ] [ 0 0.5 0.381984 ] [ 0.5 0 0.618016 ] [ 0.5 0 0.381984 ] [ 0 0 0 ] [ 0.5 0.5 0.5 ] [ 0.5 0.5 0.809128 ] [ 0.5 0.5 0.190872 ] [ 0 0 0.227414 ] [ 0 0 0.772586 ] [ 0 0 0.309128 ] [ 0 0 0.690872 ] [ 0.5 0.5 0.727414 ] [ 0.5 0.5 0.272586 ] [ 0.770405 0.770405 0 ] [ 0.770405 0.229595 0 ] [ 0.229595 0.770405 0 ] [ 0.229595 0.229595 0 ] [ 0.270405 0.270405 0.5 ] [ 0.270405 0.729595 0.5 ] [ 0.729595 0.270405 0.5 ] [ 0.729595 0.729595 0.5 ] ] } "species" { "source-value" [ "K" "K" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Au" "Au" "C" "C" "C" "C" "C" "C" "C" "C" "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" 6.16181983056 "source-unit" "angstrom" } "c" { "source-value" 15.5430236853 "source-unit" "angstrom" } }