{ "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 0.166621 0.5 ] [ 0.5 0.833347 0 ] [ 0.5 0 0.5 ] [ 0.5 0.166653 0 ] [ 0 0.833379 0.5 ] [ 0.5 0.666621 0.5 ] [ 0 0.333347 0 ] [ 0 0.5 0.5 ] [ 0 0.666653 0 ] [ 0.5 0.333379 0.5 ] [ 0 0 0 ] [ 0.5 0.5 0 ] [ 0.836316 0.163845 0.097452 ] [ 0.163684 0.163845 0.902548 ] [ 0.333467 0.833304 0.4009 ] [ 0.666533 0.833304 0.5991 ] [ 0.327769 0 0.097422 ] [ 0.166697 0 0.598976 ] [ 0.672231 0 0.902578 ] [ 0.833303 0 0.401024 ] [ 0.333467 0.166696 0.4009 ] [ 0.666533 0.166696 0.5991 ] [ 0.163684 0.836155 0.902548 ] [ 0.836316 0.836155 0.097452 ] [ 0.336316 0.663845 0.097452 ] [ 0.663684 0.663845 0.902548 ] [ 0.833467 0.333304 0.4009 ] [ 0.166533 0.333304 0.5991 ] [ 0.827769 0.5 0.097422 ] [ 0.666697 0.5 0.598976 ] [ 0.172231 0.5 0.902578 ] [ 0.333303 0.5 0.401024 ] [ 0.833467 0.666696 0.4009 ] [ 0.166533 0.666696 0.5991 ] [ 0.663684 0.336155 0.902548 ] [ 0.336316 0.336155 0.097452 ] ] } "species" { "source-value" [ "Mn" "Mn" "Mn" "Mn" "Mn" "Mn" "Mn" "Mn" "Mn" "Mn" "Ni" "Ni" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" ] } "cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "temperature" { "source-value" 0 "source-unit" "K" } "a" { "source-value" 5.02477717 "source-unit" "angstrom" } "b" { "source-value" 8.71499564 "source-unit" "angstrom" } "c" { "source-value" 9.71011385 "source-unit" "angstrom" } "beta" { "source-value" 90.00679696 "source-unit" "degree" } }