{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-orthorhombic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "Pmca" } "basis-atom-coordinates" { "source-value" [ [ 0 0.692293 0.75 ] [ 0.5 0.692293 0.75 ] [ 0 0.307707 0.25 ] [ 0.5 0.307707 0.25 ] [ 0.25 0.251497 0.787685 ] [ 0.583167 0.361935 0.552858 ] [ 0.083167 0.361935 0.947142 ] [ 0.25 0.923854 0.559887 ] [ 0.083167 0.638065 0.447142 ] [ 0.416833 0.361935 0.947142 ] [ 0.25 0.076146 0.059887 ] [ 0.916833 0.638065 0.052858 ] [ 0.416833 0.638065 0.447142 ] [ 0.916833 0.361935 0.552858 ] [ 0.75 0.923854 0.940113 ] [ 0.75 0.748503 0.212315 ] [ 0.75 0.076146 0.440113 ] [ 0.25 0.748503 0.287685 ] [ 0.75 0.251497 0.712315 ] [ 0.583167 0.638065 0.052858 ] [ 0.982134 0.209736 0.42543 ] [ 0.25 0.062924 0.859823 ] [ 0.75 0.937076 0.140177 ] [ 0.982134 0.790264 0.92543 ] [ 0.017866 0.209736 0.07457 ] [ 0.25 0.937076 0.359823 ] [ 0.517866 0.209736 0.42543 ] [ 0.017866 0.790264 0.57457 ] [ 0.482134 0.790264 0.57457 ] [ 0.482134 0.209736 0.07457 ] [ 0.75 0.062924 0.640177 ] [ 0.517866 0.790264 0.92543 ] [ 0.25 0.560606 0.770757 ] [ 0.25 0.439394 0.270757 ] [ 0.75 0.439394 0.229243 ] [ 0.75 0.560606 0.729243 ] ] } "species" { "source-value" [ "Cu" "Cu" "Cu" "Cu" "As" "As" "As" "As" "As" "As" "As" "As" "As" "As" "As" "As" "As" "As" "As" "As" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "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" 7.51407105 "source-unit" "angstrom" } "b" { "source-value" 11.1921771 "source-unit" "angstrom" } "c" { "source-value" 11.25481202 "source-unit" "angstrom" } }