{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-monoclinic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "P2/c" } "basis-atom-coordinates" { "source-value" [ [ 0.247998 0.818642 0.906497 ] [ 0.752002 0.818642 0.593503 ] [ 0.247998 0.181358 0.406497 ] [ 0.752002 0.181358 0.093503 ] [ 0.246145 0.125982 0.576936 ] [ 0.258369 0.539669 0.630476 ] [ 0 0.735571 0.75 ] [ 0.741631 0.539669 0.869524 ] [ 0.246145 0.874018 0.076936 ] [ 0.258369 0.460331 0.130476 ] [ 0 0.264429 0.25 ] [ 0.741631 0.460331 0.369524 ] [ 0.753855 0.874018 0.423064 ] [ 0.753855 0.125982 0.923064 ] [ 0.546429 0.580504 0.617431 ] [ 0.667731 0.212673 0.993508 ] [ 0.039124 0.050292 0.927875 ] [ 0.939381 0.638649 0.917338 ] [ 0.332269 0.787327 0.006492 ] [ 0.960876 0.949708 0.072125 ] [ 0.060619 0.361351 0.082662 ] [ 0.546429 0.419496 0.117431 ] [ 0.436751 0.016217 0.111666 ] [ 0.221986 0.692383 0.132372 ] [ 0.849832 0.147254 0.195659 ] [ 0.199813 0.413998 0.212371 ] [ 0.800187 0.413998 0.287629 ] [ 0.150168 0.147254 0.304341 ] [ 0.778014 0.692383 0.367628 ] [ 0.563249 0.016217 0.388334 ] [ 0.453571 0.419496 0.382569 ] [ 0.939381 0.361351 0.417338 ] [ 0.039124 0.949708 0.427875 ] [ 0.667731 0.787327 0.493508 ] [ 0.563249 0.983783 0.888334 ] [ 0.960876 0.050292 0.572125 ] [ 0.060619 0.638649 0.582662 ] [ 0.453571 0.580504 0.882569 ] [ 0.436751 0.983783 0.611666 ] [ 0.221986 0.307617 0.632372 ] [ 0.849832 0.852746 0.695659 ] [ 0.199813 0.586002 0.712371 ] [ 0.800187 0.586002 0.787629 ] [ 0.150168 0.852746 0.804341 ] [ 0.778014 0.307617 0.867628 ] [ 0.332269 0.212673 0.506492 ] ] } "species" { "source-value" [ "Cr" "Cr" "Cr" "Cr" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "O" "O" "O" "O" "O" "O" "O" "O" "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" 5.07836330152 "source-unit" "angstrom" } "b" { "source-value" 6.77970378 "source-unit" "angstrom" } "c" { "source-value" 18.923666303 "source-unit" "angstrom" } "beta" { "source-value" 90.5171853157 "source-unit" "degree" } }