{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-orthorhombic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "Ccm2_1" } "basis-atom-coordinates" { "source-value" [ [ 0 0.790316 0.500841 ] [ 0 0.209684 0.000841 ] [ 0.5 0.290316 0.500841 ] [ 0.5 0.709684 0.000841 ] [ 0 0.55216 0.350399 ] [ 0 0.856956 0.038359 ] [ 0 0.44784 0.850399 ] [ 0 0.143044 0.538359 ] [ 0.5 0.05216 0.350399 ] [ 0.5 0.356956 0.038359 ] [ 0.5 0.94784 0.850399 ] [ 0.5 0.643044 0.538359 ] [ 0.158368 0.915893 0.099011 ] [ 0.344352 0.966647 0.369684 ] [ 0 0.332238 0.10788 ] [ 0 0.667762 0.60788 ] [ 0 0.08866 0.890306 ] [ 0 0.91134 0.390306 ] [ 0.157551 0.152785 0.117612 ] [ 0.842449 0.847215 0.617612 ] [ 0.842449 0.152785 0.117612 ] [ 0.157551 0.847215 0.617612 ] [ 0.158734 0.26634 0.882817 ] [ 0.841266 0.73366 0.382817 ] [ 0.841266 0.26634 0.882817 ] [ 0.158734 0.73366 0.382817 ] [ 0.655648 0.966647 0.369684 ] [ 0.158368 0.084107 0.599011 ] [ 0.841632 0.915893 0.099011 ] [ 0.841632 0.084107 0.599011 ] [ 0 0.735627 0.091383 ] [ 0 0.264373 0.591383 ] [ 0 0.860209 0.865259 ] [ 0 0.139791 0.365259 ] [ 0 0.558298 0.166125 ] [ 0 0.441702 0.666125 ] [ 0.344352 0.033353 0.869684 ] [ 0.655648 0.033353 0.869684 ] [ 0.658368 0.415893 0.099011 ] [ 0.844352 0.466647 0.369684 ] [ 0.5 0.832238 0.10788 ] [ 0.5 0.167762 0.60788 ] [ 0.5 0.58866 0.890306 ] [ 0.5 0.41134 0.390306 ] [ 0.657551 0.652785 0.117612 ] [ 0.342449 0.347215 0.617612 ] [ 0.342449 0.652785 0.117612 ] [ 0.657551 0.347215 0.617612 ] [ 0.658734 0.76634 0.882817 ] [ 0.341266 0.23366 0.382817 ] [ 0.341266 0.76634 0.882817 ] [ 0.658734 0.23366 0.382817 ] [ 0.155648 0.466647 0.369684 ] [ 0.658368 0.584107 0.599011 ] [ 0.341632 0.415893 0.099011 ] [ 0.341632 0.584107 0.599011 ] [ 0.5 0.235627 0.091383 ] [ 0.5 0.764373 0.591383 ] [ 0.5 0.360209 0.865259 ] [ 0.5 0.639791 0.365259 ] [ 0.5 0.058298 0.166125 ] [ 0.5 0.941702 0.666125 ] [ 0.844352 0.533353 0.869684 ] [ 0.155648 0.533353 0.869684 ] ] } "species" { "source-value" [ "Sb" "Sb" "Sb" "Sb" "As" "As" "As" "As" "As" "As" "As" "As" "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" "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" 10.8124393445 "source-unit" "angstrom" } "b" { "source-value" 16.5373650992 "source-unit" "angstrom" } "c" { "source-value" 12.18304244 "source-unit" "angstrom" } }