{ "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" [ [ 0.590635 0 0.214378 ] [ 0.409365 0 0.785622 ] [ 0.090635 0.5 0.214378 ] [ 0.909365 0.5 0.785622 ] [ 0 0 0 ] [ 0.811845 0 0.603963 ] [ 0.188155 0 0.396037 ] [ 0.5 0.5 0 ] [ 0.311845 0.5 0.603963 ] [ 0.688155 0.5 0.396037 ] [ 0.937562 0.206343 0.838222 ] [ 0.062438 0.206343 0.161778 ] [ 0.062438 0.793657 0.161778 ] [ 0.937562 0.793657 0.838222 ] [ 0.828948 0.323525 0.616252 ] [ 0 0.5 0 ] [ 0 0 0.5 ] [ 0.607938 0 0.706176 ] [ 0.392062 0 0.293824 ] [ 0.227635 0 0.879337 ] [ 0.772365 0 0.120663 ] [ 0.828948 0.676475 0.616252 ] [ 0.171052 0.676475 0.383748 ] [ 0.171052 0.323525 0.383748 ] [ 0.437562 0.706343 0.838222 ] [ 0.562438 0.706343 0.161778 ] [ 0.562438 0.293657 0.161778 ] [ 0.437562 0.293657 0.838222 ] [ 0.328948 0.823525 0.616252 ] [ 0.5 0 0 ] [ 0.5 0.5 0.5 ] [ 0.107938 0.5 0.706176 ] [ 0.892062 0.5 0.293824 ] [ 0.727635 0.5 0.879337 ] [ 0.272365 0.5 0.120663 ] [ 0.328948 0.176475 0.616252 ] [ 0.671052 0.176475 0.383748 ] [ 0.671052 0.823525 0.383748 ] ] } "species" { "source-value" [ "Hf" "Hf" "Hf" "Hf" "Ag" "Ag" "Ag" "Ag" "Ag" "Ag" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "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" 9.48561813397 "source-unit" "angstrom" } "b" { "source-value" 6.80471796727 "source-unit" "angstrom" } "c" { "source-value" 9.25560776634 "source-unit" "angstrom" } "beta" { "source-value" 91.2143723775 "source-unit" "degree" } }