{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-orthorhombic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "Pmmb" } "basis-atom-coordinates" { "source-value" [ [ 0 0.719441 0.922671 ] [ 0 0.719441 0.577329 ] [ 0 0.280559 0.077329 ] [ 0 0.280559 0.422671 ] [ 0.5 0.740389 0.25 ] [ 0.5 0.259611 0.75 ] [ 0.5 0 0.5 ] [ 0.5 0 0 ] [ 0.5 0.750267 0.019962 ] [ 0.5 0.249733 0.980038 ] [ 0.5 0.750267 0.480038 ] [ 0.5 0.249733 0.519962 ] [ 0 0.474828 0.25 ] [ 0 0.525172 0.75 ] [ 0 0.924837 0.75 ] [ 0 0.075163 0.25 ] ] } "species" { "source-value" [ "Cd" "Cd" "Cd" "Cd" "Hg" "Hg" "Hg" "Hg" "As" "As" "As" "As" "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" 4.80486289 "source-unit" "angstrom" } "b" { "source-value" 10.21266215 "source-unit" "angstrom" } "c" { "source-value" 11.06423658 "source-unit" "angstrom" } }