{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-orthorhombic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "C2mm" } "basis-atom-coordinates" { "source-value" [ [ 0 0.987838 0 ] [ 0.5 0.5276 0 ] [ 0 0.498609 0.833281 ] [ 0.5 0.999996 0.166021 ] [ 0.5 0.999996 0.833979 ] [ 0 0.498609 0.166719 ] [ 0 0.487838 0.5 ] [ 0.5 0.0276 0.5 ] [ 0 0.998609 0.333281 ] [ 0.5 0.499996 0.666021 ] [ 0.5 0.499996 0.333979 ] [ 0 0.998609 0.666719 ] [ 0 0.685638 0 ] [ 0 0.185638 0.5 ] [ 0 0.796701 0.831831 ] [ 0 0.305259 0 ] [ 0.5 0.494321 0.901816 ] [ 0.5 0.498475 0.76594 ] [ 0.5 0.003663 0.931628 ] [ 0 0.200654 0.831618 ] [ 0 0.796701 0.168169 ] [ 0.5 0.003663 0.068372 ] [ 0.5 0.498475 0.23406 ] [ 0.5 0.494321 0.098184 ] [ 0 0.200654 0.168382 ] [ 0 0.296701 0.331831 ] [ 0 0.805259 0.5 ] [ 0.5 0.994321 0.401816 ] [ 0.5 0.998475 0.26594 ] [ 0.5 0.503663 0.431628 ] [ 0 0.700654 0.331618 ] [ 0 0.296701 0.668169 ] [ 0.5 0.503663 0.568372 ] [ 0.5 0.998475 0.73406 ] [ 0.5 0.994321 0.598184 ] [ 0 0.700654 0.668382 ] ] } "species" { "source-value" [ "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "O" "O" "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" 3.25262795 "source-unit" "angstrom" } "b" { "source-value" 6.79221124 "source-unit" "angstrom" } "c" { "source-value" 20.54938378 "source-unit" "angstrom" } }