{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-tetragonal-crystal-npt" "instance-id" 1 "space-group" { "source-value" "P4_2/mnm" } "basis-atom-coordinates" { "source-value" [ [ 0.856078 0.143922 0 ] [ 0.143922 0.856078 0 ] [ 0.643922 0.643922 0.5 ] [ 0.75868 0.24132 0.5 ] [ 0.25868 0.25868 0 ] [ 0.24132 0.75868 0.5 ] [ 0.356078 0.356078 0.5 ] [ 0.74132 0.74132 0 ] [ 0.72529 0.935895 0.62012 ] [ 0.035729 0.357622 0.174985 ] [ 0.035729 0.357622 0.825015 ] [ 0.535729 0.142378 0.325015 ] [ 0.357622 0.035729 0.174985 ] [ 0.435895 0.77471 0.12012 ] [ 0.642378 0.964271 0.174985 ] [ 0.5 0.5 0.891894 ] [ 0.77471 0.435895 0.12012 ] [ 0.27471 0.064105 0.37988 ] [ 0.096922 0.096922 0.202913 ] [ 0.857622 0.464271 0.674985 ] [ 0.935895 0.72529 0.62012 ] [ 0.815704 0.184296 0.25468 ] [ 0.964271 0.642378 0.825015 ] [ 0.22529 0.564105 0.87988 ] [ 0.564105 0.22529 0.87988 ] [ 0.142378 0.535729 0.325015 ] [ 0.184296 0.815704 0.25468 ] [ 0.315704 0.315704 0.75468 ] [ 0.684296 0.684296 0.24532 ] [ 0.357622 0.035729 0.825015 ] [ 0.315704 0.315704 0.24532 ] [ 0.903078 0.903078 0.202913 ] [ 0.064105 0.27471 0.37988 ] [ 0.72529 0.935895 0.37988 ] [ 0.857622 0.464271 0.325015 ] [ 0.642378 0.964271 0.825015 ] [ 0.464271 0.857622 0.325015 ] [ 0.596922 0.403078 0.702913 ] [ 0.903078 0.903078 0.797087 ] [ 0 0.5 0.5 ] [ 0.27471 0.064105 0.62012 ] [ 0.142378 0.535729 0.674985 ] [ 0.464271 0.857622 0.674985 ] [ 0.5 0.5 0.108106 ] [ 0.935895 0.72529 0.37988 ] [ 0.535729 0.142378 0.674985 ] [ 0.435895 0.77471 0.87988 ] [ 0.964271 0.642378 0.174985 ] [ 0.815704 0.184296 0.74532 ] [ 0.22529 0.564105 0.12012 ] [ 0.596922 0.403078 0.297087 ] [ 0.064105 0.27471 0.62012 ] [ 0.684296 0.684296 0.75468 ] [ 0.564105 0.22529 0.12012 ] [ 0 0 0.608106 ] [ 0.184296 0.815704 0.74532 ] [ 0.096922 0.096922 0.797087 ] [ 0.77471 0.435895 0.87988 ] [ 0 0.5 0 ] [ 0.403078 0.596922 0.702913 ] [ 0 0 0.391894 ] [ 0.5 0 0.5 ] [ 0.5 0 0 ] [ 0.403078 0.596922 0.297087 ] [ 0.127579 0.127579 0.5 ] [ 0.872421 0.872421 0.5 ] [ 0.627579 0.372421 0 ] [ 0.372421 0.627579 0 ] ] } "species" { "source-value" [ "Er" "Er" "Er" "Er" "Er" "Er" "Er" "Er" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "C" "C" "C" "C" ] } "cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "temperature" { "source-value" 0 "source-unit" "K" } "a" { "source-value" 8.70963036 "source-unit" "angstrom" } "c" { "source-value" 11.66237922 "source-unit" "angstrom" } }