{ "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" [ [ 0.995789 0 0.841623 ] [ 0.004211 0 0.158377 ] [ 0 0 0.5 ] [ 0 0.5 0 ] [ 0.525934 0 0.66731 ] [ 0.474066 0 0.33269 ] [ 0.495789 0.5 0.841623 ] [ 0.504211 0.5 0.158377 ] [ 0.5 0.5 0.5 ] [ 0.5 0 0 ] [ 0.025934 0.5 0.66731 ] [ 0.974066 0.5 0.33269 ] [ 0.806284 0 0.004276 ] [ 0.821418 0 0.669026 ] [ 0.007195 0.307492 0.83336 ] [ 0.992805 0.307492 0.16664 ] [ 0 0.305166 0.5 ] [ 0.007195 0.692508 0.83336 ] [ 0.992805 0.692508 0.16664 ] [ 0 0.694834 0.5 ] [ 0.193716 0 0.995724 ] [ 0.178582 0 0.330974 ] [ 0.306284 0.5 0.004276 ] [ 0.321418 0.5 0.669026 ] [ 0.507195 0.807492 0.83336 ] [ 0.492805 0.807492 0.16664 ] [ 0.5 0.805166 0.5 ] [ 0.507195 0.192508 0.83336 ] [ 0.492805 0.192508 0.16664 ] [ 0.5 0.194834 0.5 ] [ 0.693716 0.5 0.995724 ] [ 0.678582 0.5 0.330974 ] [ 0.794517 0 0.332176 ] [ 0.205483 0 0.667824 ] [ 0.294517 0.5 0.332176 ] [ 0.705483 0.5 0.667824 ] ] } "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" 6.71104362 "source-unit" "angstrom" } "b" { "source-value" 6.40631418 "source-unit" "angstrom" } "c" { "source-value" 9.01166222 "source-unit" "angstrom" } "beta" { "source-value" 90.95504239 "source-unit" "degree" } }