{ "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" [ [ 0.982668 0.75 0.747622 ] [ 0.017332 0.75 0.247622 ] [ 0.017332 0.25 0.252378 ] [ 0.982668 0.25 0.752378 ] [ 0.542341 0 0.75 ] [ 0.449931 0.25 0.020275 ] [ 0.457659 0.5 0.25 ] [ 0.449931 0.75 0.479725 ] [ 0 0.5 0 ] [ 0.457659 0 0.25 ] [ 0.542341 0.5 0.75 ] [ 0 0.5 0.5 ] [ 0.550069 0.75 0.979725 ] [ 0 0 0.5 ] [ 0 0 0 ] [ 0.550069 0.25 0.520275 ] [ 0.378904 0.050584 0.055779 ] [ 0.621096 0.449416 0.555779 ] [ 0.378904 0.949416 0.444221 ] [ 0.378904 0.550584 0.444221 ] [ 0.621096 0.550584 0.944221 ] [ 0.378904 0.449416 0.055779 ] [ 0.621096 0.949416 0.944221 ] [ 0.621096 0.050584 0.555779 ] [ 0.896163 0.25 0.00313 ] [ 0.547114 0.25 0.295542 ] [ 0.097512 0.5 0.75 ] [ 0.902488 0 0.25 ] [ 0.902488 0.5 0.25 ] [ 0.097512 0 0.75 ] [ 0.547114 0.75 0.204458 ] [ 0.103837 0.25 0.50313 ] [ 0.452886 0.75 0.704458 ] [ 0.103837 0.75 0.99687 ] [ 0.896163 0.75 0.49687 ] [ 0.452886 0.25 0.795542 ] ] } "species" { "source-value" [ "Tl" "Tl" "Tl" "Tl" "Hg" "Hg" "Hg" "Hg" "Hg" "Hg" "Hg" "Hg" "Hg" "Hg" "Hg" "Hg" "As" "As" "As" "As" "As" "As" "As" "As" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" ] } "cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "temperature" { "source-value" 0 "source-unit" "K" } "a" { "source-value" 6.34057164 "source-unit" "angstrom" } "b" { "source-value" 12.58200526 "source-unit" "angstrom" } "c" { "source-value" 12.65443527 "source-unit" "angstrom" } }