{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-orthorhombic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "Cmcm" } "basis-atom-coordinates" { "source-value" [ [ 0 0.249323 0.25 ] [ 0 0.750677 0.75 ] [ 0.5 0.749323 0.25 ] [ 0.5 0.250677 0.75 ] [ 0 0 0.5 ] [ 0 0 0 ] [ 0.5 0.5 0.5 ] [ 0.5 0.5 0 ] [ 0 0.08216 0.75 ] [ 0 0.91784 0.25 ] [ 0.5 0.856926 0.942238 ] [ 0.5 0.143074 0.057762 ] [ 0.5 0.143074 0.442238 ] [ 0.5 0.856926 0.557762 ] [ 0.5 0.58216 0.75 ] [ 0.5 0.41784 0.25 ] [ 0 0.356926 0.942238 ] [ 0 0.643074 0.057762 ] [ 0 0.643074 0.442238 ] [ 0 0.356926 0.557762 ] ] } "species" { "source-value" [ "Th" "Th" "Th" "Th" "Mn" "Mn" "Mn" "Mn" "Se" "Se" "Se" "Se" "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" 4.05233617 "source-unit" "angstrom" } "b" { "source-value" 12.73522718 "source-unit" "angstrom" } "c" { "source-value" 9.37008654 "source-unit" "angstrom" } }