{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-orthorhombic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "Pcmm" } "basis-atom-coordinates" { "source-value" [ [ 0.986105 0.5 0.25 ] [ 0.013895 0.5 0.75 ] [ 0.5 0.785699 0 ] [ 0.5 0.214301 0.5 ] [ 0.5 0.214301 0 ] [ 0.5 0.785699 0.5 ] [ 0.382533 0 0.141317 ] [ 0.382533 0 0.358683 ] [ 0.617467 0 0.858683 ] [ 0.617467 0 0.641317 ] [ 0.517487 0.769125 0.25 ] [ 0.517487 0.230875 0.25 ] [ 0.482513 0.769125 0.75 ] [ 0.482513 0.230875 0.75 ] [ 0.104171 0 0.25 ] [ 0.895829 0 0.75 ] [ 0.364112 0.5 0.917536 ] [ 0.364112 0.5 0.582464 ] [ 0.635888 0.5 0.082464 ] [ 0.635888 0.5 0.417536 ] [ 0.292102 0 0.584824 ] [ 0.292102 0 0.915176 ] [ 0.707898 0 0.415176 ] [ 0.707898 0 0.084824 ] [ 0.807405 0.749007 0.578866 ] [ 0.807405 0.250993 0.921134 ] [ 0.192595 0.749007 0.421134 ] [ 0.192595 0.250993 0.078866 ] [ 0.192595 0.250993 0.421134 ] [ 0.192595 0.749007 0.078866 ] [ 0.807405 0.250993 0.578866 ] [ 0.807405 0.749007 0.921134 ] ] } "species" { "source-value" [ "Rb" "Rb" "Nb" "Nb" "Nb" "Nb" "Nb" "Nb" "Nb" "Nb" "Cl" "Cl" "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" 6.99721823 "source-unit" "angstrom" } "b" { "source-value" 7.03304565 "source-unit" "angstrom" } "c" { "source-value" 16.30124187 "source-unit" "angstrom" } }