{ "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 0.180391 ] [ 0.5 0.5 0.819609 ] [ 0.5 0.5 0 ] [ 0 0 0.680391 ] [ 0 0 0.319609 ] [ 0 0 0.5 ] [ 0 0 0.897542 ] [ 0 0 0.102458 ] [ 0.5 0.5 0.397542 ] [ 0.5 0.5 0.602458 ] [ 0 0 0.803132 ] [ 0 0 0.196868 ] [ 0 0.5 0.915762 ] [ 0.5 0 0.915762 ] [ 0 0.5 0.084238 ] [ 0.5 0 0.084238 ] [ 0.5 0.5 0.303132 ] [ 0.5 0.5 0.696868 ] [ 0.5 0 0.415762 ] [ 0 0.5 0.415762 ] [ 0.5 0 0.584238 ] [ 0 0.5 0.584238 ] ] } "species" { "source-value" [ "Sr" "Sr" "Sr" "Sr" "Sr" "Sr" "Fe" "Fe" "Fe" "Fe" "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" 3.96078048215 "source-unit" "angstrom" } "c" { "source-value" 20.2057234128 "source-unit" "angstrom" } }