{ "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 0 0 ] [ 0.025997 0 0.664602 ] [ 0.974003 0 0.335398 ] [ 0.48718 0 0.842716 ] [ 0.51282 0 0.157284 ] [ 0.5 0 0.5 ] [ 0.5 0.5 0 ] [ 0.525997 0.5 0.664602 ] [ 0.474003 0.5 0.335398 ] [ 0.98718 0.5 0.842716 ] [ 0.01282 0.5 0.157284 ] [ 0 0.5 0.5 ] [ 0.702414 0 0.996116 ] [ 0.668962 0 0.332006 ] [ 0.297586 0 0.003884 ] [ 0.331038 0 0.667994 ] [ 0.202414 0.5 0.996116 ] [ 0.168962 0.5 0.332006 ] [ 0.797586 0.5 0.003884 ] [ 0.831038 0.5 0.667994 ] [ 0.003892 0.198353 0.83975 ] [ 0 0.207759 0.5 ] [ 0.996108 0.198353 0.16025 ] [ 0.710309 0 0.666396 ] [ 0.289691 0 0.333604 ] [ 0.003892 0.801647 0.83975 ] [ 0.996108 0.801647 0.16025 ] [ 0 0.792241 0.5 ] [ 0.503892 0.698353 0.83975 ] [ 0.5 0.707759 0.5 ] [ 0.496108 0.698353 0.16025 ] [ 0.210309 0.5 0.666396 ] [ 0.789691 0.5 0.333604 ] [ 0.503892 0.301647 0.83975 ] [ 0.496108 0.301647 0.16025 ] [ 0.5 0.292241 0.5 ] ] } "species" { "source-value" [ "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "O" "O" "O" "O" "O" "O" "O" "O" "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" 6.62996469 "source-unit" "angstrom" } "b" { "source-value" 7.03834858 "source-unit" "angstrom" } "c" { "source-value" 9.27976027 "source-unit" "angstrom" } "beta" { "source-value" 90.5371962 "source-unit" "degree" } }