{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-orthorhombic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "Pmcn" } "basis-atom-coordinates" { "source-value" [ [ 0.25 0.751027 0.752433 ] [ 0.25 0.414637 0.409413 ] [ 0.75 0.248973 0.247567 ] [ 0.75 0.585363 0.590587 ] [ 0.75 0.914637 0.090587 ] [ 0.25 0.748973 0.252433 ] [ 0.25 0.416951 0.082209 ] [ 0.75 0.251027 0.747567 ] [ 0.25 0.085363 0.909413 ] [ 0.75 0.916951 0.417791 ] [ 0.75 0.583049 0.917791 ] [ 0.25 0.083049 0.582209 ] [ 0.25 0.416401 0.81536 ] [ 0.75 0.916401 0.68464 ] [ 0.75 0.583599 0.18464 ] [ 0.75 0.235369 0.999151 ] [ 0.25 0.083599 0.31536 ] [ 0.75 0.264631 0.499151 ] [ 0.25 0.735369 0.500849 ] [ 0.25 0.764631 0.000849 ] [ 0.016184 0.837158 0.924402 ] [ 0.516184 0.162842 0.075598 ] [ 0.75 0.082403 0.923265 ] [ 0.505109 0.000839 0.752151 ] [ 0.994891 0.000839 0.752151 ] [ 0.25 0.583724 0.911056 ] [ 0.495665 0.17582 0.405944 ] [ 0.016184 0.662842 0.424402 ] [ 0.494891 0.500839 0.747849 ] [ 0.983816 0.337158 0.575598 ] [ 0.995665 0.67582 0.094056 ] [ 0.005109 0.500839 0.747849 ] [ 0.994891 0.499161 0.252151 ] [ 0.75 0.416276 0.088944 ] [ 0.004335 0.17582 0.405944 ] [ 0.505109 0.499161 0.252151 ] [ 0.25 0.582403 0.576735 ] [ 0.75 0.083724 0.588944 ] [ 0.483816 0.837158 0.924402 ] [ 0.983816 0.162842 0.075598 ] [ 0.25 0.242446 0.240966 ] [ 0.504335 0.82418 0.594056 ] [ 0.495665 0.32418 0.905944 ] [ 0.483816 0.662842 0.424402 ] [ 0.516184 0.337158 0.575598 ] [ 0.75 0.757554 0.759034 ] [ 0.75 0.417597 0.423265 ] [ 0.494891 0.999161 0.247849 ] [ 0.005109 0.999161 0.247849 ] [ 0.995665 0.82418 0.594056 ] [ 0.75 0.742446 0.259034 ] [ 0.25 0.916276 0.411056 ] [ 0.25 0.257554 0.740966 ] [ 0.25 0.917597 0.076735 ] [ 0.004335 0.32418 0.905944 ] [ 0.504335 0.67582 0.094056 ] ] } "species" { "source-value" [ "Cs" "Cs" "Cs" "Cs" "Cs" "Cs" "Cs" "Cs" "Cs" "Cs" "Cs" "Cs" "Sb" "Sb" "Sb" "Sb" "Sb" "Sb" "Sb" "Sb" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "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" 7.75346758 "source-unit" "angstrom" } "b" { "source-value" 13.28047582 "source-unit" "angstrom" } "c" { "source-value" 18.96376627 "source-unit" "angstrom" } }