{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-monoclinic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "P2_1/c" } "basis-atom-coordinates" { "source-value" [ [ 0 0.5 0.5 ] [ 0.5 0.5 0 ] [ 0.256328 0.475627 0.267493 ] [ 0.743672 0.524373 0.732507 ] [ 0.256328 0.024373 0.767493 ] [ 0.5 0 0.5 ] [ 0.743672 0.975627 0.232507 ] [ 0 0 0 ] [ 0.721509 0.807182 0.077786 ] [ 0.721509 0.692818 0.577786 ] [ 0.278491 0.307182 0.422214 ] [ 0.278491 0.192818 0.922214 ] [ 0.482869 0.794148 0.314139 ] [ 0.21847 0.816707 0.595542 ] [ 0.98406 0.789985 0.818168 ] [ 0.482869 0.705852 0.814139 ] [ 0.21847 0.683293 0.095542 ] [ 0.98406 0.710015 0.318168 ] [ 0.78153 0.316707 0.904458 ] [ 0.517131 0.294148 0.185861 ] [ 0.01594 0.289985 0.681832 ] [ 0.01594 0.210015 0.181832 ] [ 0.517131 0.205852 0.685861 ] [ 0.78153 0.183293 0.404458 ] ] } "species" { "source-value" [ "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "O" "O" "O" "O" "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" 5.77716846 "source-unit" "angstrom" } "b" { "source-value" 4.74312571 "source-unit" "angstrom" } "c" { "source-value" 10.76575949 "source-unit" "angstrom" } "beta" { "source-value" 97.34511567 "source-unit" "degree" } }