{ "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 0 0.180824 ] [ 0 0 0 ] [ 0 0 0.819176 ] [ 0.5 0.5 0.680824 ] [ 0.5 0.5 0.5 ] [ 0.5 0.5 0.319176 ] [ 0.5 0.5 0.900082 ] [ 0.5 0.5 0.099918 ] [ 0 0 0.400082 ] [ 0 0 0.599918 ] [ 0.5 0 0.90408 ] [ 0 0.5 0.90408 ] [ 0.5 0.5 0.805558 ] [ 0.5 0.5 0 ] [ 0.5 0.5 0.194442 ] [ 0.5 0 0.09592 ] [ 0 0.5 0.09592 ] [ 0 0.5 0.40408 ] [ 0.5 0 0.40408 ] [ 0 0 0.305558 ] [ 0 0 0.5 ] [ 0 0 0.694442 ] [ 0 0.5 0.59592 ] [ 0.5 0 0.59592 ] ] } "species" { "source-value" [ "Rb" "Rb" "Rb" "Rb" "Rb" "Rb" "Mn" "Mn" "Mn" "Mn" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" ] } "cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "temperature" { "source-value" 0 "source-unit" "K" } "a" { "source-value" 5.40838323108 "source-unit" "angstrom" } "c" { "source-value" 27.811810518 "source-unit" "angstrom" } }