{ "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" [ [ 0.309149 0.75 0.76241 ] [ 0.809149 0.75 0.73759 ] [ 0.690851 0.25 0.23759 ] [ 0.190851 0.25 0.26241 ] [ 0.5 0 0.5 ] [ 0 0.5 0 ] [ 0.5 0.5 0.5 ] [ 0 0 0 ] [ 0.926568 0.953905 0.279591 ] [ 0.426568 0.546095 0.220409 ] [ 0.073432 0.453905 0.720409 ] [ 0.573432 0.046095 0.779591 ] [ 0.073432 0.046095 0.720409 ] [ 0.573432 0.453905 0.779591 ] [ 0.926568 0.546095 0.279591 ] [ 0.426568 0.953905 0.220409 ] [ 0.192305 0.75 0.486903 ] [ 0.692305 0.75 0.013097 ] [ 0.807695 0.25 0.513097 ] [ 0.307695 0.25 0.986903 ] [ 0.189868 0.25 0.538606 ] [ 0.689868 0.25 0.961394 ] [ 0.810132 0.75 0.461394 ] [ 0.310132 0.75 0.038606 ] [ 0.178901 0.25 0.026506 ] [ 0.678901 0.25 0.473494 ] [ 0.821099 0.75 0.973494 ] [ 0.321099 0.75 0.526506 ] [ 0.443291 0.053948 0.280487 ] [ 0.943291 0.446052 0.219513 ] [ 0.556709 0.553948 0.719513 ] [ 0.056709 0.946052 0.780487 ] [ 0.556709 0.946052 0.719513 ] [ 0.056709 0.553948 0.780487 ] [ 0.443291 0.446052 0.280487 ] [ 0.943291 0.053948 0.219513 ] ] } "species" { "source-value" [ "Cd" "Cd" "Cd" "Cd" "Cd" "Cd" "Cd" "Cd" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "Cl" "Cl" "Cl" "Cl" "O" "O" "O" "O" "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" 6.92518368 "source-unit" "angstrom" } "b" { "source-value" 7.59970993 "source-unit" "angstrom" } "c" { "source-value" 10.04201828 "source-unit" "angstrom" } }