{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-triclinic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "P-1" } "basis-atom-coordinates" { "source-value" [ [ 0.211404 0.862497 0.788068 ] [ 0.026911 0.307756 0.929804 ] [ 0.611285 0.659866 0.513095 ] [ 0.535461 0.0522 0.330363 ] [ 0.973089 0.692244 0.070196 ] [ 0.234323 0.216284 0.804287 ] [ 0.765677 0.783716 0.195713 ] [ 0.152963 0.27661 0.41818 ] [ 0.388715 0.340134 0.486905 ] [ 0.464539 0.9478 0.669637 ] [ 0.186231 0.50165 0.36003 ] [ 0.211662 0.103607 0.009853 ] [ 0.847037 0.72339 0.58182 ] [ 0.788596 0.137503 0.211932 ] [ 0.788338 0.896393 0.990147 ] [ 0.268367 0.851874 0.595291 ] [ 0.731633 0.148126 0.404709 ] [ 0.813769 0.49835 0.63997 ] [ 0.651986 0.149799 0.302793 ] [ 0.723701 0.631367 0.608164 ] [ 0.197436 0.22873 0.918643 ] [ 0.348014 0.850201 0.697207 ] [ 0.802564 0.77127 0.081357 ] [ 0.276299 0.368633 0.391836 ] [ 0.582241 0.665726 0.053324 ] [ 0.528814 0.649985 0.767356 ] [ 0.417759 0.334274 0.946676 ] [ 0.471186 0.350015 0.232644 ] [ 0.230891 0.84785 0.315768 ] [ 0.769109 0.15215 0.684232 ] [ 0.341544 0.522048 0.814989 ] [ 0.658456 0.477952 0.185011 ] [ 0.705348 0.640078 0.887046 ] [ 0.294652 0.359922 0.112954 ] ] } "species" { "source-value" [ "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "C" "C" "C" "C" "C" "C" "S" "S" "S" "S" "Br" "Br" "N" "N" "N" "N" ] } "cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "temperature" { "source-value" 0 "source-unit" "K" } "a" { "source-value" 5.79470347827 "source-unit" "angstrom" } "b" { "source-value" 8.43731143118 "source-unit" "angstrom" } "c" { "source-value" 9.30985177343 "source-unit" "angstrom" } "alpha" { "source-value" 69.8695210837 "source-unit" "degree" } "beta" { "source-value" 82.2776435927 "source-unit" "degree" } "gamma" { "source-value" 79.0516086224 "source-unit" "degree" } }