{ "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 0 ] [ 0.027195 0 0.668593 ] [ 0.972805 0 0.331407 ] [ 0.503247 0 0.158057 ] [ 0.496753 0 0.841943 ] [ 0.5 0 0.5 ] [ 0.5 0.5 0 ] [ 0.527195 0.5 0.668593 ] [ 0.472805 0.5 0.331407 ] [ 0.003247 0.5 0.158057 ] [ 0.996753 0.5 0.841943 ] [ 0 0.5 0.5 ] [ 0.697467 0 0.998448 ] [ 0.677611 0 0.328713 ] [ 0.302533 0 0.001552 ] [ 0.322389 0 0.671287 ] [ 0.197467 0.5 0.998448 ] [ 0.177611 0.5 0.328713 ] [ 0.802533 0.5 0.001552 ] [ 0.822389 0.5 0.671287 ] [ 0.004593 0.191793 0.83332 ] [ 0 0.194899 0.5 ] [ 0.995407 0.191793 0.16668 ] [ 0.711101 0 0.674696 ] [ 0.288899 0 0.325304 ] [ 0.004593 0.808207 0.83332 ] [ 0 0.805101 0.5 ] [ 0.995407 0.808207 0.16668 ] [ 0.504593 0.691793 0.83332 ] [ 0.5 0.694899 0.5 ] [ 0.495407 0.691793 0.16668 ] [ 0.211101 0.5 0.674696 ] [ 0.788899 0.5 0.325304 ] [ 0.504593 0.308207 0.83332 ] [ 0.5 0.305101 0.5 ] [ 0.495407 0.308207 0.16668 ] ] } "species" { "source-value" [ "Mn" "Mn" "Mn" "Mn" "Mn" "Mn" "Mn" "Mn" "Mn" "Mn" "Mn" "Mn" "O" "O" "O" "O" "O" "O" "O" "O" "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" 6.49597994 "source-unit" "angstrom" } "b" { "source-value" 7.16492962 "source-unit" "angstrom" } "c" { "source-value" 9.45642175 "source-unit" "angstrom" } "beta" { "source-value" 90.09182726 "source-unit" "degree" } }