{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-orthorhombic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "C2mm" } "basis-atom-coordinates" { "source-value" [ [ 0 0.010863 0.160432 ] [ 0 0.010863 0.839568 ] [ 0 0.013667 0.5 ] [ 0 0.503932 0 ] [ 0 0.482402 0.333171 ] [ 0 0.482402 0.666829 ] [ 0.5 0.510863 0.160432 ] [ 0.5 0.510863 0.839568 ] [ 0.5 0.513667 0.5 ] [ 0.5 0.003932 0 ] [ 0.5 0.982402 0.333171 ] [ 0.5 0.982402 0.666829 ] [ 0 0.205343 0 ] [ 0 0.184175 0.672093 ] [ 0 0.184175 0.327907 ] [ 0.306876 0.002846 0.169799 ] [ 0.306876 0.002846 0.830201 ] [ 0.306949 0.994575 0.5 ] [ 0.693124 0.002846 0.169799 ] [ 0.693124 0.002846 0.830201 ] [ 0.693051 0.994575 0.5 ] [ 0 0.817513 0 ] [ 0.5 0.705343 0 ] [ 0.5 0.684175 0.672093 ] [ 0.5 0.684175 0.327907 ] [ 0.806876 0.502846 0.169799 ] [ 0.806876 0.502846 0.830201 ] [ 0.806949 0.494575 0.5 ] [ 0.193124 0.502846 0.169799 ] [ 0.193124 0.502846 0.830201 ] [ 0.193051 0.494575 0.5 ] [ 0.5 0.317513 0 ] [ 0 0.802067 0.335171 ] [ 0 0.802067 0.664829 ] [ 0.5 0.302067 0.335171 ] [ 0.5 0.302067 0.664829 ] ] } "species" { "source-value" [ "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "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" 6.40602073 "source-unit" "angstrom" } "b" { "source-value" 6.70435279 "source-unit" "angstrom" } "c" { "source-value" 9.03492606 "source-unit" "angstrom" } }