{ "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 0.5 0.5 ] [ 0 0 0 ] [ 0.25 0.75 0 ] [ 0.25 0.25 0 ] [ 0.5 0 0.5 ] [ 0.5 0.5 0 ] [ 0.75 0.25 0 ] [ 0.75 0.75 0 ] [ 0 0.5 0 ] [ 0.5 0 0 ] [ 0.237412 0.5 0.198482 ] [ 0.971178 0.749048 0.197997 ] [ 0.971178 0.250952 0.197997 ] [ 0.757509 0.5 0.220544 ] [ 0.242491 0.5 0.779456 ] [ 0.028822 0.749048 0.802003 ] [ 0.028822 0.250952 0.802003 ] [ 0.762588 0.5 0.801518 ] [ 0.737412 0 0.198482 ] [ 0.471178 0.249048 0.197997 ] [ 0.471178 0.750952 0.197997 ] [ 0.257509 0 0.220544 ] [ 0.742491 0 0.779456 ] [ 0.528822 0.249048 0.802003 ] [ 0.528822 0.750952 0.802003 ] [ 0.262588 0 0.801518 ] ] } "species" { "source-value" [ "Mn" "Mn" "Mn" "Mn" "Mn" "Mn" "Mn" "Mn" "Cu" "Cu" "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" 10.52069922 "source-unit" "angstrom" } "b" { "source-value" 5.81643863 "source-unit" "angstrom" } "c" { "source-value" 6.01617967 "source-unit" "angstrom" } "beta" { "source-value" 123.6842171 "source-unit" "degree" } }