{ "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" [ [ 0.027301 0 0.011198 ] [ 0.64948 0 0.344261 ] [ 0.317411 0 0.67811 ] [ 0.174249 0.5 0.318064 ] [ 0.841917 0.5 0.651806 ] [ 0.477969 0.5 0.984929 ] [ 0.471199 0.5 0.332216 ] [ 0.140098 0.5 0.66873 ] [ 0.093078 0 0.204077 ] [ 0.769224 0 0.537378 ] [ 0.444567 0 0.870875 ] [ 0.195509 0.5 0.000437 ] [ 0.804567 0.5 0.00066 ] [ 0.233446 0 0.465356 ] [ 0.891112 0 0.79856 ] [ 0.574267 0 0.131852 ] [ 0.864289 0.5 0.335443 ] [ 0.530322 0.5 0.666051 ] ] } "species" { "source-value" [ "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "O" "O" "O" "O" "O" "O" "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" 6.7151822 "source-unit" "angstrom" } "b" { "source-value" 3.09897945 "source-unit" "angstrom" } "c" { "source-value" 10.6109903 "source-unit" "angstrom" } "beta" { "source-value" 108.33700138 "source-unit" "degree" } }