{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-monoclinic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "C2/c" } "basis-atom-coordinates" { "source-value" [ [ 0 0.308566 0.25 ] [ 0 0.691434 0.75 ] [ 0.5 0.808566 0.25 ] [ 0.5 0.191434 0.75 ] [ 0.814256 0.901063 0.143633 ] [ 0.185744 0.901063 0.356367 ] [ 0.185744 0.098937 0.856367 ] [ 0.814256 0.098937 0.643633 ] [ 0.314256 0.401063 0.143633 ] [ 0.685744 0.401063 0.356367 ] [ 0.685744 0.598937 0.856367 ] [ 0.314256 0.598937 0.643633 ] [ 0.138527 0.046974 0.448429 ] [ 0.367341 0.03511 0.961401 ] [ 0.138527 0.953026 0.948429 ] [ 0.233304 0.753486 0.266353 ] [ 0.861473 0.046974 0.051571 ] [ 0.766696 0.246514 0.733647 ] [ 0 0.822481 0.25 ] [ 0.766696 0.753486 0.233647 ] [ 0.233304 0.246514 0.766353 ] [ 0.632659 0.96489 0.038599 ] [ 0.861473 0.953026 0.551571 ] [ 0.632659 0.03511 0.538599 ] [ 0 0.177519 0.75 ] [ 0.367341 0.96489 0.461401 ] [ 0.638527 0.546974 0.448429 ] [ 0.867341 0.53511 0.961401 ] [ 0.638527 0.453026 0.948429 ] [ 0.733304 0.253486 0.266353 ] [ 0.361473 0.546974 0.051571 ] [ 0.266696 0.746514 0.733647 ] [ 0.5 0.322481 0.25 ] [ 0.266696 0.253486 0.233647 ] [ 0.733304 0.746514 0.766353 ] [ 0.132659 0.46489 0.038599 ] [ 0.361473 0.453026 0.551571 ] [ 0.132659 0.53511 0.538599 ] [ 0.5 0.677519 0.75 ] [ 0.867341 0.46489 0.461401 ] ] } "species" { "source-value" [ "Cs" "Cs" "Cs" "Cs" "Au" "Au" "Au" "Au" "Au" "Au" "Au" "Au" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "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" 11.6521730907 "source-unit" "angstrom" } "b" { "source-value" 11.0864892513 "source-unit" "angstrom" } "c" { "source-value" 7.62319015446 "source-unit" "angstrom" } "beta" { "source-value" 123.296813638 "source-unit" "degree" } }