{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-rhombohedral-crystal-npt" "instance-id" 1 "space-group" { "source-value" "R-3m" } "basis-atom-coordinates" { "source-value" [ [ 0.294546 0.294546 0.5 ] [ 0.961213 0.627879 0.833333 ] [ 0.627879 0.961213 0.166667 ] [ 0.248972 0.751028 0.547701 ] [ 0.915639 0.084361 0.881035 ] [ 0.582305 0.417695 0.214368 ] [ 0.18159 0.090795 0.622362 ] [ 0.848256 0.424128 0.955696 ] [ 0.514923 0.757462 0.289029 ] [ 0.248972 0.497944 0.547701 ] [ 0.915639 0.831277 0.881035 ] [ 0.582305 0.164611 0.214368 ] [ 0.947345 0.614011 0.333333 ] [ 0.614011 0.947345 0.666667 ] [ 0.280678 0.280678 0 ] [ 0.947345 0.333333 0.333333 ] [ 0.614011 0.666667 0.666667 ] [ 0.280678 0 0 ] [ 1 0.294546 0.5 ] [ 0.666667 0.627879 0.833333 ] [ 0.333333 0.961213 0.166667 ] [ 0.666667 0.614011 0.333333 ] [ 0.333333 0.947345 0.666667 ] [ 0 0.280678 0 ] [ 0.81841 0.909205 0.377638 ] [ 0.485077 0.242538 0.710971 ] [ 0.151744 0.575872 0.044304 ] [ 0.909205 0.81841 0.622362 ] [ 0.575872 0.151744 0.955696 ] [ 0.242538 0.485077 0.289029 ] [ 0.502056 0.751028 0.547701 ] [ 0.168723 0.084361 0.881035 ] [ 0.835389 0.417695 0.214368 ] [ 0.666667 0.052655 0.333333 ] [ 0.333333 0.385989 0.666667 ] [ 0 0.719322 0 ] [ 0.705454 0 0.5 ] [ 0.372121 0.333333 0.833333 ] [ 0.038787 0.666667 0.166667 ] [ 0.385989 0.052655 0.333333 ] [ 0.052655 0.385989 0.666667 ] [ 0.719322 0.719322 0 ] [ 0.090795 0.18159 0.377638 ] [ 0.757462 0.514923 0.710971 ] [ 0.424128 0.848256 0.044304 ] [ 0.294546 0 0.5 ] [ 0.961213 0.333333 0.833333 ] [ 0.627879 0.666667 0.166667 ] [ 0.816899 0.908449 0.750957 ] [ 0.483565 0.241783 0.084291 ] [ 0.150232 0.575116 0.417624 ] [ 1 0.705454 0.5 ] [ 0.666667 0.038787 0.833333 ] [ 0.333333 0.372121 0.166667 ] [ 0.385989 0.333333 0.333333 ] [ 0.052655 0.666667 0.666667 ] [ 0.719322 0 0 ] [ 0.908449 0.816899 0.249043 ] [ 0.575116 0.150232 0.582376 ] [ 0.241783 0.483565 0.915709 ] [ 0.909205 0.090795 0.622362 ] [ 0.575872 0.424128 0.955696 ] [ 0.242538 0.757462 0.289029 ] [ 0.497944 0.248972 0.452299 ] [ 0.164611 0.582305 0.785632 ] [ 0.831277 0.915639 0.118965 ] [ 0.091551 0.183101 0.750957 ] [ 0.758217 0.516435 0.084291 ] [ 0.424884 0.849768 0.417624 ] [ 0.183101 0.091551 0.249043 ] [ 0.849768 0.424884 0.582376 ] [ 0.516435 0.758217 0.915709 ] [ 0.705454 0.705454 0.5 ] [ 0.372121 0.038787 0.833333 ] [ 0.038787 0.372121 0.166667 ] [ 0.751028 0.248972 0.452299 ] [ 0.417695 0.582305 0.785632 ] [ 0.084361 0.915639 0.118965 ] [ 0.090795 0.909205 0.377638 ] [ 0.757462 0.242538 0.710971 ] [ 0.424128 0.575872 0.044304 ] [ 0 0 0.5 ] [ 0.666667 0.333333 0.833333 ] [ 0.333333 0.666667 0.166667 ] [ 0.908449 0.091551 0.249043 ] [ 0.575116 0.424884 0.582376 ] [ 0.241783 0.758217 0.915709 ] [ 0.751028 0.502056 0.452299 ] [ 0.417695 0.835389 0.785632 ] [ 0.084361 0.168723 0.118965 ] [ 0 0 0 ] [ 0.666667 0.333333 0.333333 ] [ 0.333333 0.666667 0.666667 ] [ 0.091551 0.908449 0.750957 ] [ 0.758217 0.241783 0.084291 ] [ 0.424884 0.575116 0.417624 ] [ 0.208025 0.791975 0.779656 ] [ 0.874692 0.125308 0.112989 ] [ 0.541359 0.458641 0.446322 ] [ 0.748368 0.874184 0.602492 ] [ 0.415034 0.207517 0.935825 ] [ 0.081701 0.540851 0.269158 ] [ 0.586861 0.79343 0.417333 ] [ 0.253528 0.126764 0.750667 ] [ 0.920194 0.460097 0.084 ] [ 0.79343 0.20657 0.582667 ] [ 0.460097 0.539903 0.916 ] [ 0.126764 0.873236 0.249333 ] [ 0.874184 0.125816 0.397508 ] [ 0.540851 0.459149 0.730842 ] [ 0.207517 0.792483 0.064175 ] [ 0.125816 0.874184 0.602492 ] [ 0.792483 0.207517 0.935825 ] [ 0.459149 0.540851 0.269158 ] [ 0.874184 0.748368 0.397508 ] [ 0.540851 0.081701 0.730842 ] [ 0.207517 0.415034 0.064175 ] [ 0.413139 0.20657 0.582667 ] [ 0.079806 0.539903 0.916 ] [ 0.746472 0.873236 0.249333 ] [ 0.251632 0.125816 0.397508 ] [ 0.918299 0.459149 0.730842 ] [ 0.584966 0.792483 0.064175 ] [ 0.791975 0.208025 0.220344 ] [ 0.458641 0.541359 0.553678 ] [ 0.125308 0.874692 0.887011 ] [ 0.20657 0.413139 0.417333 ] [ 0.873236 0.746472 0.750667 ] [ 0.539903 0.079806 0.084 ] [ 0.79343 0.586861 0.582667 ] [ 0.460097 0.920194 0.916 ] [ 0.126764 0.253528 0.249333 ] [ 0.583949 0.791975 0.779656 ] [ 0.250616 0.125308 0.112989 ] [ 0.917282 0.458641 0.446322 ] [ 0.125816 0.251632 0.602492 ] [ 0.792483 0.584966 0.935825 ] [ 0.459149 0.918299 0.269158 ] [ 0.208025 0.416051 0.779656 ] [ 0.874692 0.749384 0.112989 ] [ 0.541359 0.082718 0.446322 ] [ 0.791975 0.583949 0.220344 ] [ 0.458641 0.917282 0.553678 ] [ 0.125308 0.250616 0.887011 ] [ 0.416051 0.208025 0.220344 ] [ 0.082718 0.541359 0.553678 ] [ 0.749384 0.874692 0.887011 ] [ 0.20657 0.79343 0.417333 ] [ 0.873236 0.126764 0.750667 ] [ 0.539903 0.460097 0.084 ] ] } "species" { "source-value" [ "Ce" "Ce" "Ce" "Ce" "Ce" "Ce" "Ce" "Ce" "Ce" "Ce" "Ce" "Ce" "Ce" "Ce" "Ce" "Ce" "Ce" "Ce" "Ce" "Ce" "Ce" "Ce" "Ce" "Ce" "Ce" "Ce" "Ce" "Ce" "Ce" "Ce" "Ce" "Ce" "Ce" "Ce" "Ce" "Ce" "Ce" "Ce" "Ce" "Ce" "Ce" "Ce" "Ce" "Ce" "Ce" "Ce" "Ce" "Ce" "Ce" "Ce" "Ce" "Ce" "Ce" "Ce" "Ce" "Ce" "Ce" "Ce" "Ce" "Ce" "Ce" "Ce" "Ce" "Ce" "Ce" "Ce" "Ce" "Ce" "Ce" "Ce" "Ce" "Ce" "Ce" "Ce" "Ce" "Ce" "Ce" "Ce" "Ce" "Ce" "Ce" "Ce" "Ce" "Ce" "Ce" "Ce" "Ce" "Ce" "Ce" "Ce" "Ce" "Ce" "Ce" "Ce" "Ce" "Ce" "Ru" "Ru" "Ru" "Ru" "Ru" "Ru" "Ru" "Ru" "Ru" "Ru" "Ru" "Ru" "Ru" "Ru" "Ru" "Ru" "Ru" "Ru" "Ru" "Ru" "Ru" "Ru" "Ru" "Ru" "Ru" "Ru" "Ru" "Ru" "Ru" "Ru" "Ru" "Ru" "Ru" "Ru" "Ru" "Ru" "Ru" "Ru" "Ru" "Ru" "Ru" "Ru" "Ru" "Ru" "Ru" "Ru" "Ru" "Ru" "Ru" "Ru" "Ru" "Ru" "Ru" "Ru" ] } "cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "temperature" { "source-value" 0 "source-unit" "K" } "a" { "source-value" 13.5018850702 "source-unit" "angstrom" } "alpha" { "source-value" 90 "source-unit" "degree" } }