{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-monoclinic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "P2_1/c" } "basis-atom-coordinates" { "source-value" [ [ 0.669583 0.424985 0.281585 ] [ 0.330417 0.924985 0.218415 ] [ 0.330417 0.575015 0.718415 ] [ 0.669583 0.075015 0.781585 ] [ 0.849562 0.597192 0.187861 ] [ 0.150438 0.097192 0.312139 ] [ 0.150438 0.402808 0.812139 ] [ 0.849562 0.902808 0.687861 ] [ 0.705412 0.069884 0.934952 ] [ 0.294588 0.569884 0.565048 ] [ 0.294588 0.930116 0.065048 ] [ 0.705412 0.430116 0.434952 ] [ 0.505139 0.035126 0.729074 ] [ 0.494861 0.535126 0.770926 ] [ 0.494861 0.964874 0.270926 ] [ 0.505139 0.464874 0.229074 ] [ 0.704403 0.215338 0.730558 ] [ 0.295597 0.715338 0.769442 ] [ 0.295597 0.784662 0.269442 ] [ 0.704403 0.284662 0.230558 ] [ 0.028136 0.046361 0.793444 ] [ 0.971864 0.546361 0.706556 ] [ 0.971864 0.953639 0.206556 ] [ 0.028136 0.453639 0.293444 ] [ 0.810032 0.041233 0.508294 ] [ 0.189968 0.541233 0.991706 ] [ 0.189968 0.958767 0.491706 ] [ 0.810032 0.458767 0.008294 ] [ 0.634437 0.792902 0.607956 ] [ 0.365563 0.292902 0.892044 ] [ 0.365563 0.207098 0.392044 ] [ 0.634437 0.707098 0.107956 ] [ 0.855797 0.798944 0.886425 ] [ 0.144203 0.298944 0.613575 ] [ 0.144203 0.201056 0.113575 ] [ 0.855797 0.701056 0.386425 ] ] } "species" { "source-value" [ "C" "C" "C" "C" "I" "I" "I" "I" "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" 7.78151786105 "source-unit" "angstrom" } "b" { "source-value" 8.63516234 "source-unit" "angstrom" } "c" { "source-value" 8.80036797886 "source-unit" "angstrom" } "beta" { "source-value" 100.094847199 "source-unit" "degree" } }