{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-tetragonal-crystal-npt" "instance-id" 1 "space-group" { "source-value" "I4/mcm" } "basis-atom-coordinates" { "source-value" [ [ 0 0.5 0.25 ] [ 0.5 0 0.25 ] [ 0.5 0 0.75 ] [ 0 0.5 0.75 ] [ 0 0 0.25 ] [ 0 0 0.75 ] [ 0.5 0.5 0.75 ] [ 0.5 0.5 0.25 ] [ 0.819234 0.680766 0 ] [ 0.680766 0.180766 0 ] [ 0.319234 0.819234 0 ] [ 0.680766 0.819234 0.5 ] [ 0.319234 0.180766 0.5 ] [ 0.180766 0.680766 0.5 ] [ 0.819234 0.319234 0.5 ] [ 0.180766 0.319234 0 ] ] } "species" { "source-value" [ "Tl" "Tl" "Tl" "Tl" "In" "In" "In" "In" "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" 8.14498868757 "source-unit" "angstrom" } "c" { "source-value" 7.09677438688 "source-unit" "angstrom" } }