{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-orthorhombic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "Pmnb" } "basis-atom-coordinates" { "source-value" [ [ 0.25 0.969007 0.79766 ] [ 0.75 0.030993 0.20234 ] [ 0.25 0.469007 0.70234 ] [ 0.75 0.530993 0.29766 ] [ 0.75 0.823201 0.578195 ] [ 0.25 0.176799 0.421805 ] [ 0.75 0.323201 0.921805 ] [ 0.25 0.676799 0.078195 ] [ 0.75 0.811929 0.929724 ] [ 0.25 0.188071 0.070276 ] [ 0.75 0.311929 0.570276 ] [ 0.25 0.688071 0.429724 ] [ 0 0 0 ] [ 0.5 0 0 ] [ 0.5 0.5 0.5 ] [ 0 0.5 0.5 ] [ 0.494461 0.658243 0.875847 ] [ 0.994461 0.341757 0.124153 ] [ 0.005539 0.158243 0.624153 ] [ 0.505539 0.841757 0.375847 ] [ 0.505539 0.341757 0.124153 ] [ 0.005539 0.658243 0.875847 ] [ 0.994461 0.841757 0.375847 ] [ 0.494461 0.158243 0.624153 ] [ 0.75 0.70366 0.084077 ] [ 0.25 0.29634 0.915923 ] [ 0.75 0.20366 0.415923 ] [ 0.25 0.79634 0.584077 ] [ 0.75 0.973263 0.798479 ] [ 0.25 0.026737 0.201521 ] [ 0.75 0.473263 0.701521 ] [ 0.25 0.526737 0.298479 ] ] } "species" { "source-value" [ "Cs" "Cs" "Cs" "Cs" "Cs" "Cs" "Cs" "Cs" "Tl" "Tl" "Tl" "Tl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "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" 7.64795442 "source-unit" "angstrom" } "b" { "source-value" 9.61388394 "source-unit" "angstrom" } "c" { "source-value" 15.27837172 "source-unit" "angstrom" } }