{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-monoclinic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "Pm" } "basis-atom-coordinates" { "source-value" [ [ 0.985237 0.807231 0.005731 ] [ 0.998553 0.602241 0.999837 ] [ 0.998553 0.397759 0.999837 ] [ 0.985237 0.192769 0.005731 ] [ 0.00679 0 0.045741 ] [ 0.493348 0.699978 0.504797 ] [ 0.493348 0.300022 0.504797 ] [ 0.498649 0.5 0.498875 ] [ 0.522062 0.105281 0.459321 ] [ 0.522062 0.894719 0.459321 ] [ 0.814156 0.099575 0.193383 ] [ 0.814156 0.900425 0.193383 ] [ 0.299858 0.795204 0.297219 ] [ 0.298124 0.599854 0.303107 ] [ 0.298124 0.400146 0.303107 ] [ 0.299858 0.204796 0.297219 ] [ 0.323646 0 0.316285 ] [ 0.69483 0.797611 0.693764 ] [ 0.695623 0.599974 0.698892 ] [ 0.695623 0.400026 0.698892 ] [ 0.69483 0.202389 0.693764 ] [ 0.802859 0.699785 0.190292 ] [ 0.806696 0.5 0.190432 ] [ 0.802859 0.300215 0.190292 ] [ 0.708379 0 0.703699 ] [ 0.187236 0.700876 0.80835 ] [ 0.187236 0.299124 0.80835 ] [ 0.189031 0.5 0.809994 ] [ 0.191516 0.902313 0.812793 ] [ 0.191516 0.097687 0.812793 ] ] } "species" { "source-value" [ "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "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" 4.77596138 "source-unit" "angstrom" } "b" { "source-value" 15.3094771 "source-unit" "angstrom" } "c" { "source-value" 4.77614915 "source-unit" "angstrom" } "beta" { "source-value" 95.29698674 "source-unit" "degree" } }