{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-orthorhombic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "Cmmm" } "basis-atom-coordinates" { "source-value" [ [ 0 0.159679 0 ] [ 0.5 0.161117 0.5 ] [ 0.5 0 0 ] [ 0 0.338883 0.5 ] [ 0 0 0.5 ] [ 0.5 0.340321 0 ] [ 0.5 0.659679 0 ] [ 0 0.661117 0.5 ] [ 0 0.5 0 ] [ 0.5 0.838883 0.5 ] [ 0.5 0.5 0.5 ] [ 0 0.840321 0 ] [ 0.692706 0.165151 0 ] [ 0.307294 0.165151 0 ] [ 0.5 0.060221 0.5 ] [ 0.5 0.939779 0.5 ] [ 0 0.096496 0.5 ] [ 0.807294 0.334849 0 ] [ 0.5 0.403504 0.5 ] [ 0.192706 0.334849 0 ] [ 0.192706 0.665151 0 ] [ 0.807294 0.665151 0 ] [ 0 0.560221 0.5 ] [ 0 0.439779 0.5 ] [ 0.5 0.596496 0.5 ] [ 0.307294 0.834849 0 ] [ 0 0.903504 0.5 ] [ 0.692706 0.834849 0 ] [ 0.806477 0 0 ] [ 0.193523 0 0 ] [ 0 0.230884 0.5 ] [ 0.5 0.269116 0.5 ] [ 0.306477 0.5 0 ] [ 0.693523 0.5 0 ] [ 0.5 0.730884 0.5 ] [ 0 0.769116 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" "O" "O" "O" "O" "O" "O" "O" "O" "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" 6.64219473 "source-unit" "angstrom" } "b" { "source-value" 20.11909433 "source-unit" "angstrom" } "c" { "source-value" 3.02698531 "source-unit" "angstrom" } }