{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-tetragonal-crystal-npt" "instance-id" 1 "space-group" { "source-value" "I-42d" } "basis-atom-coordinates" { "source-value" [ [ 0 0 0 ] [ 0 0.5 0.75 ] [ 0.5 0.5 0.5 ] [ 0.5 0 0.25 ] [ 0.126729 0.75 0.375 ] [ 0.75 0.873271 0.625 ] [ 0.373271 0.75 0.875 ] [ 0.25 0.126729 0.625 ] [ 0.626729 0.25 0.875 ] [ 0.25 0.373271 0.125 ] [ 0.873271 0.25 0.375 ] [ 0.75 0.626729 0.125 ] [ 0.326872 0.076256 0.94397 ] [ 0.673128 0.576256 0.80603 ] [ 0.826872 0.923744 0.30603 ] [ 0.423744 0.826872 0.55603 ] [ 0.076256 0.826872 0.69397 ] [ 0.423744 0.673128 0.19397 ] [ 0.576256 0.173128 0.55603 ] [ 0.673128 0.923744 0.94397 ] [ 0.826872 0.576256 0.44397 ] [ 0.173128 0.076256 0.30603 ] [ 0.326872 0.423744 0.80603 ] [ 0.923744 0.326872 0.05603 ] [ 0.576256 0.326872 0.19397 ] [ 0.923744 0.173128 0.69397 ] [ 0.076256 0.673128 0.05603 ] [ 0.173128 0.423744 0.44397 ] ] } "species" { "source-value" [ "Sr" "Sr" "Sr" "Sr" "Pr" "Pr" "Pr" "Pr" "Pr" "Pr" "Pr" "Pr" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" ] } "cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "temperature" { "source-value" 0 "source-unit" "K" } "a" { "source-value" 9.1097007525 "source-unit" "angstrom" } "c" { "source-value" 9.10092387064 "source-unit" "angstrom" } }