{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-orthorhombic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "Pcmb" } "basis-atom-coordinates" { "source-value" [ [ 0.998122 0.75 0.242472 ] [ 0.001878 0.75 0.742472 ] [ 0.998122 0.25 0.257528 ] [ 0.001878 0.25 0.757528 ] [ 0.467056 0 0.25 ] [ 0.535682 0.75 0.986757 ] [ 0.467056 0.5 0.25 ] [ 0.532944 0 0.75 ] [ 0.464318 0.25 0.013243 ] [ 0 0.5 0 ] [ 0 0.5 0.5 ] [ 0.535682 0.25 0.513243 ] [ 0.464318 0.75 0.486757 ] [ 0.532944 0.5 0.75 ] [ 0 0 0 ] [ 0 0 0.5 ] [ 0.371706 0.943654 0.440135 ] [ 0.628294 0.943654 0.940135 ] [ 0.371706 0.556346 0.440135 ] [ 0.628294 0.556346 0.940135 ] [ 0.371706 0.443654 0.059865 ] [ 0.371706 0.056346 0.059865 ] [ 0.628294 0.443654 0.559865 ] [ 0.628294 0.056346 0.559865 ] [ 0.532898 0.75 0.202517 ] [ 0.532898 0.25 0.297483 ] [ 0.896874 0.25 0.009402 ] [ 0.898793 0 0.25 ] [ 0.467102 0.75 0.702517 ] [ 0.898793 0.5 0.25 ] [ 0.103126 0.75 0.990598 ] [ 0.101207 0.5 0.75 ] [ 0.896874 0.75 0.490598 ] [ 0.101207 0 0.75 ] [ 0.103126 0.25 0.509402 ] [ 0.467102 0.25 0.797483 ] ] } "species" { "source-value" [ "Tl" "Tl" "Tl" "Tl" "Hg" "Hg" "Hg" "Hg" "Hg" "Hg" "Hg" "Hg" "Hg" "Hg" "Hg" "Hg" "Sb" "Sb" "Sb" "Sb" "Sb" "Sb" "Sb" "Sb" "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" 6.76356339 "source-unit" "angstrom" } "b" { "source-value" 13.4853451 "source-unit" "angstrom" } "c" { "source-value" 13.51803001 "source-unit" "angstrom" } }