{ "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 0.815737 ] [ 0.5 0.5 0 ] [ 0.5 0.5 0.184263 ] [ 0 0 0.315737 ] [ 0 0 0.5 ] [ 0 0 0.684263 ] [ 0 0 0.097768 ] [ 0 0 0.902232 ] [ 0.5 0.5 0.597768 ] [ 0.5 0.5 0.402232 ] [ 0 0.5 0.903661 ] [ 0 0 0.806192 ] [ 0 0 0 ] [ 0.5 0 0.096339 ] [ 0 0.5 0.096339 ] [ 0.5 0 0.903661 ] [ 0 0 0.193808 ] [ 0.5 0 0.403661 ] [ 0.5 0.5 0.306192 ] [ 0.5 0.5 0.5 ] [ 0 0.5 0.596339 ] [ 0.5 0 0.596339 ] [ 0 0.5 0.403661 ] [ 0.5 0.5 0.693808 ] ] } "species" { "source-value" [ "Sr" "Sr" "Sr" "Sr" "Sr" "Sr" "Ti" "Ti" "Ti" "Ti" "O" "O" "O" "O" "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" 3.94090767601 "source-unit" "angstrom" } "c" { "source-value" 20.5118862437 "source-unit" "angstrom" } }