{ "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" [ [ 0.800064 0.946839 0.068759 ] [ 0.146775 0.199936 0.068759 ] [ 0.053161 0.853225 0.068759 ] [ 0.199936 0.053161 0.931241 ] [ 0.853225 0.800064 0.931241 ] [ 0.946839 0.146775 0.931241 ] [ 0.466731 0.280172 0.402092 ] [ 0.813441 0.533269 0.402092 ] [ 0.719828 0.186559 0.402092 ] [ 0.866602 0.386494 0.264575 ] [ 0.519892 0.133398 0.264575 ] [ 0.613506 0.480108 0.264575 ] [ 0.133398 0.613506 0.735425 ] [ 0.480108 0.866602 0.735425 ] [ 0.386494 0.519892 0.735425 ] [ 0.533269 0.719828 0.597908 ] [ 0.186559 0.466731 0.597908 ] [ 0.280172 0.813441 0.597908 ] [ 0.043368 0.72697 0.599725 ] [ 0.016936 0.623299 0.266392 ] [ 0.939696 0.649731 0.933058 ] [ 0.956632 0.27303 0.400275 ] [ 0.983064 0.376701 0.733608 ] [ 0.060304 0.350269 0.066942 ] [ 0.272761 0.11794 0.34721 ] [ 0.845179 0.727239 0.34721 ] [ 0.88206 0.154821 0.34721 ] [ 0.727239 0.88206 0.65279 ] [ 0.154821 0.272761 0.65279 ] [ 0.11794 0.845179 0.65279 ] [ 0.179995 0.239764 0.457568 ] [ 0.059768 0.820005 0.457568 ] [ 0.760236 0.940232 0.457568 ] [ 0.820005 0.760236 0.542432 ] [ 0.940232 0.179995 0.542432 ] [ 0.239764 0.059768 0.542432 ] [ 0.005709 0.199883 0.348567 ] [ 0.194174 0.994291 0.348567 ] [ 0.800117 0.805826 0.348567 ] [ 0.994291 0.800117 0.651433 ] [ 0.805826 0.005709 0.651433 ] [ 0.199883 0.194174 0.651433 ] [ 0.710034 0.060304 0.933058 ] [ 0.683603 0.956632 0.599725 ] [ 0.606363 0.983064 0.266392 ] [ 0.623299 0.606363 0.733608 ] [ 0.649731 0.710034 0.066942 ] [ 0.72697 0.683603 0.400275 ] [ 0.939428 0.451274 0.680544 ] [ 0.511846 0.060572 0.680544 ] [ 0.548726 0.488154 0.680544 ] [ 0.393906 0.215393 0.986123 ] [ 0.821487 0.606094 0.986123 ] [ 0.784607 0.178513 0.986123 ] [ 0.846662 0.573097 0.790901 ] [ 0.726435 0.153338 0.790901 ] [ 0.426903 0.273565 0.790901 ] [ 0.486672 0.09357 0.875765 ] [ 0.606898 0.513328 0.875765 ] [ 0.90643 0.393102 0.875765 ] [ 0.672375 0.533216 0.6819 ] [ 0.860841 0.327625 0.6819 ] [ 0.466784 0.139159 0.6819 ] [ 0.660958 0.13345 0.984766 ] [ 0.472492 0.339042 0.984766 ] [ 0.86655 0.527508 0.984766 ] [ 0.376701 0.393637 0.266392 ] [ 0.350269 0.289966 0.933058 ] [ 0.27303 0.316397 0.599725 ] [ 0.289966 0.939696 0.066942 ] [ 0.316397 0.043368 0.400275 ] [ 0.393637 0.016936 0.733608 ] [ 0.606094 0.784607 0.013877 ] [ 0.178513 0.393906 0.013877 ] [ 0.215393 0.821487 0.013877 ] [ 0.060572 0.548726 0.319456 ] [ 0.488154 0.939428 0.319456 ] [ 0.451274 0.511846 0.319456 ] [ 0.513328 0.90643 0.124235 ] [ 0.393102 0.486672 0.124235 ] [ 0.09357 0.606898 0.124235 ] [ 0.153338 0.426903 0.209099 ] [ 0.273565 0.846662 0.209099 ] [ 0.573097 0.726435 0.209099 ] [ 0.339042 0.86655 0.015234 ] [ 0.527508 0.660958 0.015234 ] [ 0.13345 0.472492 0.015234 ] [ 0.327625 0.466784 0.3181 ] [ 0.139159 0.672375 0.3181 ] [ 0.533216 0.860841 0.3181 ] [ 0.202149 0.25508 0.589065 ] [ 0.052931 0.797851 0.589065 ] [ 0.74492 0.947069 0.589065 ] [ 0.797851 0.74492 0.410935 ] [ 0.947069 0.202149 0.410935 ] [ 0.25508 0.052931 0.410935 ] [ 0.868816 0.588413 0.922399 ] [ 0.719597 0.131184 0.922399 ] [ 0.411587 0.280403 0.922399 ] [ 0.464518 0.078254 0.744268 ] [ 0.613736 0.535482 0.744268 ] [ 0.921746 0.386264 0.744268 ] [ 0.535482 0.921746 0.255732 ] [ 0.386264 0.464518 0.255732 ] [ 0.078254 0.613736 0.255732 ] [ 0.131184 0.411587 0.077601 ] [ 0.280403 0.868816 0.077601 ] [ 0.588413 0.719597 0.077601 ] [ 0.791754 0.90395 0.249625 ] [ 0.112196 0.208246 0.249625 ] [ 0.09605 0.887804 0.249625 ] [ 0.208246 0.09605 0.750375 ] [ 0.887804 0.791754 0.750375 ] [ 0.90395 0.112196 0.750375 ] [ 0.044847 0.612881 0.656205 ] [ 0.901368 0.62182 0.322872 ] [ 0.053785 0.765299 0.989538 ] [ 0.955153 0.387119 0.343795 ] [ 0.098632 0.37818 0.677128 ] [ 0.946215 0.234701 0.010462 ] [ 0.836692 0.894068 0.925917 ] [ 0.057376 0.163308 0.925917 ] [ 0.105932 0.942624 0.925917 ] [ 0.163308 0.105932 0.074083 ] [ 0.942624 0.836692 0.074083 ] [ 0.894068 0.057376 0.074083 ] [ 0 0 0.5 ] [ 0.458421 0.237283 0.582959 ] [ 0.778863 0.541579 0.582959 ] [ 0.762717 0.221137 0.582959 ] [ 0.874913 0.429383 0.083708 ] [ 0.554471 0.125087 0.083708 ] [ 0.570617 0.445529 0.083708 ] [ 0.711514 0.946215 0.989538 ] [ 0.568034 0.955153 0.656205 ] [ 0.720452 0.098632 0.322872 ] [ 0.62182 0.720452 0.677128 ] [ 0.765299 0.711514 0.010462 ] [ 0.612881 0.568034 0.343795 ] [ 0.503359 0.227401 0.259251 ] [ 0.724042 0.496641 0.259251 ] [ 0.772599 0.275958 0.259251 ] [ 0.829974 0.439265 0.407416 ] [ 0.609291 0.170026 0.407416 ] [ 0.560735 0.390709 0.407416 ] [ 0.666667 0.333333 0.833333 ] [ 0.125087 0.570617 0.916292 ] [ 0.445529 0.874913 0.916292 ] [ 0.429383 0.554471 0.916292 ] [ 0.541579 0.762717 0.417041 ] [ 0.221137 0.458421 0.417041 ] [ 0.237283 0.778863 0.417041 ] [ 0.37818 0.279548 0.322872 ] [ 0.234701 0.288486 0.989538 ] [ 0.387119 0.431966 0.656205 ] [ 0.288486 0.053785 0.010462 ] [ 0.431966 0.044847 0.343795 ] [ 0.279548 0.901368 0.677128 ] [ 0.170026 0.560735 0.592584 ] [ 0.390709 0.829974 0.592584 ] [ 0.439265 0.609291 0.592584 ] [ 0.496641 0.772599 0.740749 ] [ 0.275958 0.503359 0.740749 ] [ 0.227401 0.724042 0.740749 ] [ 0.333333 0.666667 0.166667 ] ] } "species" { "source-value" [ "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "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" "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" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "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" 15.62194074 "source-unit" "angstrom" } "alpha" { "source-value" 90 "source-unit" "degree" } }