{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-rhombohedral-crystal-npt" "instance-id" 1 "space-group" { "source-value" "R-3" } "basis-atom-coordinates" { "source-value" [ [ 0 0 0.5 ] [ 0.666667 0.333333 0.833333 ] [ 0.333333 0.666667 0.166667 ] [ 0 0 0 ] [ 0.666667 0.333333 0.333333 ] [ 0.333333 0.666667 0.666667 ] [ 0.17928 0.159815 0.219379 ] [ 0.845946 0.493149 0.552712 ] [ 0.512613 0.826482 0.886045 ] [ 0.131032 0.375034 0.558311 ] [ 0.797698 0.708368 0.891644 ] [ 0.464365 0.041701 0.224978 ] [ 0.375034 0.244003 0.441689 ] [ 0.041701 0.577336 0.775022 ] [ 0.708368 0.910669 0.108356 ] [ 0.840185 0.019464 0.219379 ] [ 0.506851 0.352798 0.552712 ] [ 0.173518 0.686131 0.886045 ] [ 0.755997 0.131032 0.441689 ] [ 0.422664 0.464365 0.775022 ] [ 0.089331 0.797698 0.108356 ] [ 0.980536 0.82072 0.219379 ] [ 0.647202 0.154054 0.552712 ] [ 0.313869 0.487387 0.886045 ] [ 0.019464 0.17928 0.780621 ] [ 0.686131 0.512613 0.113955 ] [ 0.352798 0.845946 0.447288 ] [ 0.244003 0.868968 0.558311 ] [ 0.910669 0.202302 0.891644 ] [ 0.577336 0.535635 0.224978 ] [ 0.159815 0.980536 0.780621 ] [ 0.826482 0.313869 0.113955 ] [ 0.493149 0.647202 0.447288 ] [ 0.624966 0.755997 0.558311 ] [ 0.291632 0.089331 0.891644 ] [ 0.958299 0.422664 0.224978 ] [ 0.868968 0.624966 0.441689 ] [ 0.535635 0.958299 0.775022 ] [ 0.202302 0.291632 0.108356 ] [ 0.82072 0.840185 0.780621 ] [ 0.487387 0.173518 0.113955 ] [ 0.154054 0.506851 0.447288 ] [ 0.154771 0.487236 0.546171 ] [ 0.821438 0.820569 0.879505 ] [ 0.488105 0.153903 0.212838 ] [ 0.487236 0.332465 0.453829 ] [ 0.153903 0.665798 0.787162 ] [ 0.820569 0.999131 0.120495 ] [ 0.667535 0.154771 0.453829 ] [ 0.334202 0.488105 0.787162 ] [ 0.000869 0.821438 0.120495 ] [ 0.332465 0.845229 0.546171 ] [ 0.999131 0.178562 0.879505 ] [ 0.665798 0.511895 0.212838 ] [ 0.512764 0.667535 0.546171 ] [ 0.179431 0.000869 0.879505 ] [ 0.846097 0.334202 0.212838 ] [ 0.845229 0.512764 0.453829 ] [ 0.511895 0.846097 0.787162 ] [ 0.178562 0.179431 0.120495 ] [ 0.164074 0.121909 0.398292 ] [ 0.830741 0.455242 0.731625 ] [ 0.497407 0.788576 0.064959 ] [ 0.878091 0.042165 0.398292 ] [ 0.544758 0.375498 0.731625 ] [ 0.211424 0.708832 0.064959 ] [ 0.042165 0.164074 0.601708 ] [ 0.708832 0.497407 0.935041 ] [ 0.375498 0.830741 0.268375 ] [ 0.957835 0.835926 0.398292 ] [ 0.624502 0.169259 0.731625 ] [ 0.291168 0.502593 0.064959 ] [ 0.121909 0.957835 0.601708 ] [ 0.788576 0.291168 0.935041 ] [ 0.455242 0.624502 0.268375 ] [ 0.835926 0.878091 0.601708 ] [ 0.502593 0.211424 0.935041 ] [ 0.169259 0.544758 0.268375 ] ] } "species" { "source-value" [ "Si" "Si" "Si" "Ni" "Ni" "Ni" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "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" 9.52395543944 "source-unit" "angstrom" } "alpha" { "source-value" 90 "source-unit" "degree" } }