{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-tetragonal-crystal-npt" "instance-id" 1 "space-group" { "source-value" "I4_1/amd" } "basis-atom-coordinates" { "source-value" [ [ 0 0 0 ] [ 0.5 0 0.75 ] [ 0.5 0.5 0.5 ] [ 0 0.5 0.25 ] [ 0 0.5 0.75 ] [ 0.5 0.5 0 ] [ 0.5 0 0.25 ] [ 0 0 0.5 ] [ 0.5 0.5 0.228662 ] [ 0.5 0.5 0.771338 ] [ 0.5 0 0.021338 ] [ 0 0.5 0.978662 ] [ 0 0 0.728662 ] [ 0 0 0.271338 ] [ 0 0.5 0.521338 ] [ 0.5 0 0.478662 ] ] } "species" { "source-value" [ "Tl" "Tl" "Tl" "Tl" "Bi" "Bi" "Bi" "Bi" "S" "S" "S" "S" "S" "S" "S" "S" ] } "cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "temperature" { "source-value" 0 "source-unit" "K" } "a" { "source-value" 5.95184835841 "source-unit" "angstrom" } "c" { "source-value" 12.2398657344 "source-unit" "angstrom" } }