{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-monoclinic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "C2/m" } "basis-atom-coordinates" { "source-value" [ [ 0.125296 0.745801 0.499624 ] [ 0.125296 0.254199 0.499624 ] [ 0.874704 0.254199 0.500376 ] [ 0.874704 0.745801 0.500376 ] [ 0 0.5 0 ] [ 0.241089 0 0.964918 ] [ 0 0 0 ] [ 0.758911 0 0.035082 ] [ 0.625296 0.245801 0.499624 ] [ 0.625296 0.754199 0.499624 ] [ 0.374704 0.754199 0.500376 ] [ 0.374704 0.245801 0.500376 ] [ 0.5 0 0 ] [ 0.741089 0.5 0.964918 ] [ 0.5 0.5 0 ] [ 0.258911 0.5 0.035082 ] [ 0.082241 0.5 0.325871 ] [ 0.833285 0 0.330699 ] [ 0.166715 0 0.669301 ] [ 0.917759 0.5 0.674129 ] [ 0.582241 0 0.325871 ] [ 0.333285 0.5 0.330699 ] [ 0.666715 0.5 0.669301 ] [ 0.417759 0 0.674129 ] [ 0.199493 0.749529 0.203154 ] [ 0.199493 0.250471 0.203154 ] [ 0.949206 0.748998 0.203434 ] [ 0.949206 0.251002 0.203434 ] [ 0.074604 0 0.300857 ] [ 0.820784 0.5 0.286276 ] [ 0.925396 0 0.699143 ] [ 0.179216 0.5 0.713724 ] [ 0.800507 0.749529 0.796846 ] [ 0.050794 0.251002 0.796566 ] [ 0.800507 0.250471 0.796846 ] [ 0.050794 0.748998 0.796566 ] [ 0.699493 0.249529 0.203154 ] [ 0.699493 0.750471 0.203154 ] [ 0.449206 0.248998 0.203434 ] [ 0.449206 0.751002 0.203434 ] [ 0.574604 0.5 0.300857 ] [ 0.320784 0 0.286276 ] [ 0.425396 0.5 0.699143 ] [ 0.679216 0 0.713724 ] [ 0.300507 0.249529 0.796846 ] [ 0.550794 0.751002 0.796566 ] [ 0.300507 0.750471 0.796846 ] [ 0.550794 0.248998 0.796566 ] ] } "species" { "source-value" [ "Mn" "Mn" "Mn" "Mn" "Mn" "Mn" "Mn" "Mn" "Mn" "Mn" "Mn" "Mn" "Mn" "Mn" "Mn" "Mn" "O" "O" "O" "O" "O" "O" "O" "O" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" ] } "cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "temperature" { "source-value" 0 "source-unit" "K" } "a" { "source-value" 19.54868892 "source-unit" "angstrom" } "b" { "source-value" 6.32172596 "source-unit" "angstrom" } "c" { "source-value" 4.87083451 "source-unit" "angstrom" } "beta" { "source-value" 92.33146345 "source-unit" "degree" } }