{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-monoclinic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "P2_1/m" } "basis-atom-coordinates" { "source-value" [ [ 0.763618 0.25 0.083682 ] [ 0.25654 0.002277 0.257471 ] [ 0.25654 0.497723 0.257471 ] [ 0.74346 0.502277 0.742529 ] [ 0.74346 0.997723 0.742529 ] [ 0.236382 0.75 0.916318 ] [ 0.773556 0.75 0.372656 ] [ 0.226444 0.25 0.627344 ] [ 0.708284 0.25 0.411146 ] [ 0.291716 0.75 0.588854 ] [ 0.737941 0.75 0.066637 ] [ 0.262059 0.25 0.933363 ] [ 0.269329 0.25 0.06181 ] [ 0.94111 0.75 0.131076 ] [ 0.543338 0.75 0.131299 ] [ 0.780961 0.082275 0.332045 ] [ 0.780961 0.417725 0.332045 ] [ 0.434693 0.25 0.424258 ] [ 0.173103 0.75 0.446665 ] [ 0.826897 0.25 0.553335 ] [ 0.565307 0.75 0.575742 ] [ 0.219039 0.582275 0.667955 ] [ 0.219039 0.917725 0.667955 ] [ 0.456662 0.25 0.868701 ] [ 0.05889 0.25 0.868924 ] [ 0.730671 0.75 0.93819 ] ] } "species" { "source-value" [ "K" "K" "K" "K" "K" "K" "Sn" "Sn" "P" "P" "C" "C" "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" 5.68874653 "source-unit" "angstrom" } "b" { "source-value" 7.55177196 "source-unit" "angstrom" } "c" { "source-value" 10.1494553 "source-unit" "angstrom" } "beta" { "source-value" 91.87719737 "source-unit" "degree" } }