{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-monoclinic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "C2" } "basis-atom-coordinates" { "source-value" [ [ 0.025643 0.011201 0.094698 ] [ 0.974357 0.011201 0.905302 ] [ 0.002856 0.017359 0.700297 ] [ 0 0.017377 0.5 ] [ 0.997144 0.017359 0.299703 ] [ 0 0.509048 0 ] [ 0.000184 0.486281 0.598594 ] [ 0.007188 0.47942 0.793096 ] [ 0.999816 0.486281 0.401406 ] [ 0.992812 0.47942 0.206904 ] [ 0.525643 0.511201 0.094698 ] [ 0.474357 0.511201 0.905302 ] [ 0.502856 0.517359 0.700297 ] [ 0.5 0.517377 0.5 ] [ 0.497144 0.517359 0.299703 ] [ 0.5 0.009048 0 ] [ 0.500184 0.986281 0.598594 ] [ 0.507188 0.97942 0.793096 ] [ 0.499816 0.986281 0.401406 ] [ 0.492812 0.97942 0.206904 ] [ 0 0.208083 0 ] [ 0.992055 0.188049 0.801607 ] [ 0.00322 0.190984 0.599639 ] [ 0.99678 0.190984 0.400361 ] [ 0.007945 0.188049 0.198393 ] [ 0.676677 0.00284 0.900163 ] [ 0.698172 0.998417 0.695236 ] [ 0.692455 0.00104 0.499791 ] [ 0.694052 0.998005 0.303146 ] [ 0.323323 0.00284 0.099837 ] [ 0.305948 0.998005 0.696854 ] [ 0.307545 0.00104 0.500209 ] [ 0.301828 0.998417 0.304764 ] [ 0 0.806872 0 ] [ 0.5 0.708083 0 ] [ 0.492055 0.688049 0.801607 ] [ 0.50322 0.690984 0.599639 ] [ 0.49678 0.690984 0.400361 ] [ 0.507945 0.688049 0.198393 ] [ 0.176677 0.50284 0.900163 ] [ 0.198172 0.498417 0.695236 ] [ 0.192455 0.50104 0.499791 ] [ 0.194052 0.498005 0.303146 ] [ 0.823323 0.50284 0.099837 ] [ 0.805948 0.498005 0.696854 ] [ 0.807545 0.50104 0.500209 ] [ 0.801828 0.498417 0.304764 ] [ 0.5 0.306872 0 ] [ 0.706795 0.000908 0.10431 ] [ 0.293205 0.000908 0.89569 ] [ 0.001638 0.804268 0.599116 ] [ 0.9934 0.800539 0.79955 ] [ 0.0066 0.800539 0.20045 ] [ 0.998362 0.804268 0.400884 ] [ 0.206795 0.500908 0.10431 ] [ 0.793205 0.500908 0.89569 ] [ 0.501638 0.304268 0.599116 ] [ 0.4934 0.300539 0.79955 ] [ 0.5066 0.300539 0.20045 ] [ 0.498362 0.304268 0.400884 ] ] } "species" { "source-value" [ "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "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" "O" "O" "O" "O" "O" "O" "O" "O" "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" 6.5113752 "source-unit" "angstrom" } "b" { "source-value" 6.67517281 "source-unit" "angstrom" } "c" { "source-value" 15.26308624 "source-unit" "angstrom" } "beta" { "source-value" 90.03847227 "source-unit" "degree" } }