{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-orthorhombic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "Pnma" } "basis-atom-coordinates" { "source-value" [ [ 0.25 0.70205 0.046816 ] [ 0.25 0.058662 0.082387 ] [ 0.75 0.858842 0.213228 ] [ 0.25 0.358842 0.286772 ] [ 0.75 0.558662 0.417613 ] [ 0.75 0.20205 0.453184 ] [ 0.25 0.79795 0.546816 ] [ 0.25 0.441338 0.582387 ] [ 0.75 0.641158 0.713228 ] [ 0.25 0.141158 0.786772 ] [ 0.75 0.941338 0.917613 ] [ 0.75 0.29795 0.953184 ] [ 0.75 0.557719 0.134694 ] [ 0.75 0.177458 0.195431 ] [ 0.25 0.677458 0.304569 ] [ 0.25 0.057719 0.365306 ] [ 0.75 0.942281 0.634694 ] [ 0.75 0.322542 0.695431 ] [ 0.25 0.822542 0.804569 ] [ 0.25 0.442281 0.865306 ] [ 0.999896 0.872237 0.072692 ] [ 0.500104 0.872237 0.072692 ] [ 0.000104 0.372237 0.427308 ] [ 0.499896 0.372237 0.427308 ] [ 0.999896 0.627763 0.572692 ] [ 0.500104 0.627763 0.572692 ] [ 0.499896 0.127763 0.927308 ] [ 0.000104 0.127763 0.927308 ] ] } "species" { "source-value" [ "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "O" "O" "O" "O" "O" "O" "O" "O" ] } "cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "temperature" { "source-value" 0 "source-unit" "K" } "a" { "source-value" 6.34792696 "source-unit" "angstrom" } "b" { "source-value" 10.79339271 "source-unit" "angstrom" } "c" { "source-value" 12.63299934 "source-unit" "angstrom" } }