{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-orthorhombic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "Pbcn" } "basis-atom-coordinates" { "source-value" [ [ 0.25 0.860765 0 ] [ 0.75 0.139235 0 ] [ 0.75 0.639235 0.5 ] [ 0.25 0.360765 0.5 ] [ 0.748242 0.714429 0.149774 ] [ 0.248242 0.285571 0.149774 ] [ 0.248242 0.785571 0.350226 ] [ 0.748242 0.214429 0.350226 ] [ 0.251758 0.785571 0.649774 ] [ 0.751758 0.214429 0.649774 ] [ 0.751758 0.714429 0.850226 ] [ 0.251758 0.285571 0.850226 ] [ 0.580169 0.897286 0.076893 ] [ 0.080169 0.102714 0.076893 ] [ 0.033591 0.666225 0.081085 ] [ 0.533591 0.333775 0.081085 ] [ 0.369582 0.623347 0.262931 ] [ 0.869582 0.376653 0.262931 ] [ 0.869582 0.876653 0.237069 ] [ 0.369582 0.123347 0.237069 ] [ 0.533591 0.833775 0.418915 ] [ 0.033591 0.166225 0.418915 ] [ 0.080169 0.602714 0.423107 ] [ 0.580169 0.397286 0.423107 ] [ 0.419831 0.602714 0.576893 ] [ 0.919831 0.397286 0.576893 ] [ 0.966409 0.833775 0.581085 ] [ 0.466409 0.166225 0.581085 ] [ 0.630418 0.876653 0.762931 ] [ 0.130418 0.123347 0.762931 ] [ 0.130418 0.623347 0.737069 ] [ 0.630418 0.376653 0.737069 ] [ 0.466409 0.666225 0.918915 ] [ 0.966409 0.333775 0.918915 ] [ 0.919831 0.897286 0.923107 ] [ 0.419831 0.102714 0.923107 ] ] } "species" { "source-value" [ "Mg" "Mg" "Mg" "Mg" "I" "I" "I" "I" "I" "I" "I" "I" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "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" 5.30392339 "source-unit" "angstrom" } "b" { "source-value" 6.75060019 "source-unit" "angstrom" } "c" { "source-value" 14.78055242 "source-unit" "angstrom" } }