{ "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 ] [ 0.257867 0.855386 0.597595 ] [ 0.924533 0.188719 0.930929 ] [ 0.5912 0.522052 0.264262 ] [ 0.80908 0.053834 0.700645 ] [ 0.475747 0.387168 0.033979 ] [ 0.142413 0.720501 0.367312 ] [ 0.797125 0.101751 0.541936 ] [ 0.463792 0.435084 0.875269 ] [ 0.130459 0.768417 0.208603 ] [ 0.412877 0.332816 0.512453 ] [ 0.079543 0.66615 0.845786 ] [ 0.74621 0.999483 0.17912 ] [ 0.946166 0.755246 0.700645 ] [ 0.612832 0.088579 0.033979 ] [ 0.279499 0.421912 0.367312 ] [ 0.755246 0.80908 0.299355 ] [ 0.421912 0.142413 0.632688 ] [ 0.088579 0.475747 0.966021 ] [ 0.275278 0.302541 0.505666 ] [ 0.941945 0.635874 0.839 ] [ 0.608611 0.969207 0.172333 ] [ 0.173781 0.328917 0.694274 ] [ 0.840447 0.662251 0.027608 ] [ 0.507114 0.995584 0.360941 ] [ 0.402481 0.257867 0.402405 ] [ 0.069148 0.5912 0.735738 ] [ 0.735814 0.924533 0.069071 ] [ 0.169938 0.02857 0.234692 ] [ 0.836605 0.361904 0.568026 ] [ 0.503272 0.695237 0.901359 ] [ 0.141368 0.169938 0.765308 ] [ 0.808034 0.503272 0.098641 ] [ 0.474701 0.836605 0.431974 ] [ 0.106107 0.091743 0.682923 ] [ 0.772773 0.425076 0.016256 ] [ 0.43944 0.758409 0.34959 ] [ 0.597519 0.742133 0.597595 ] [ 0.264186 0.075467 0.930929 ] [ 0.930852 0.4088 0.264262 ] [ 0.97143 0.141368 0.234692 ] [ 0.638096 0.474701 0.568026 ] [ 0.304763 0.808034 0.901359 ] [ 0.587123 0.667184 0.487547 ] [ 0.25379 0.000517 0.82088 ] [ 0.920457 0.33385 0.154214 ] [ 0.08006 0.412877 0.487547 ] [ 0.746727 0.74621 0.82088 ] [ 0.413394 0.079543 0.154214 ] [ 0.027263 0.724722 0.505666 ] [ 0.69393 0.058055 0.839 ] [ 0.360596 0.391389 0.172333 ] [ 0.985636 0.893893 0.682923 ] [ 0.652303 0.227227 0.016256 ] [ 0.31897 0.56056 0.34959 ] [ 0.893893 0.908257 0.317077 ] [ 0.56056 0.241591 0.65041 ] [ 0.227227 0.574924 0.983744 ] [ 0.244754 0.19092 0.700645 ] [ 0.911421 0.524253 0.033979 ] [ 0.578088 0.857587 0.367312 ] [ 0.695375 0.797125 0.458064 ] [ 0.362041 0.130459 0.791397 ] [ 0.028708 0.463792 0.124731 ] [ 0.91994 0.587123 0.512453 ] [ 0.586606 0.920457 0.845786 ] [ 0.253273 0.25379 0.17912 ] [ 0.898249 0.695375 0.541936 ] [ 0.564916 0.028708 0.875269 ] [ 0.231583 0.362041 0.208603 ] [ 0.667184 0.08006 0.512453 ] [ 0.33385 0.413394 0.845786 ] [ 0.000517 0.746727 0.17912 ] [ 0.155137 0.826219 0.694274 ] [ 0.821804 0.159553 0.027608 ] [ 0.48847 0.492886 0.360941 ] [ 0.144614 0.402481 0.597595 ] [ 0.811281 0.735814 0.930929 ] [ 0.477948 0.069148 0.264262 ] [ 0.671083 0.844863 0.694274 ] [ 0.337749 0.178196 0.027608 ] [ 0.004416 0.51153 0.360941 ] [ 0.053834 0.244754 0.299355 ] [ 0.720501 0.578088 0.632688 ] [ 0.387168 0.911421 0.966021 ] [ 0.091743 0.985636 0.317077 ] [ 0.758409 0.31897 0.65041 ] [ 0.425076 0.652303 0.983744 ] [ 0.332816 0.91994 0.487547 ] [ 0.999483 0.253273 0.82088 ] [ 0.66615 0.586606 0.154214 ] [ 0.014364 0.106107 0.317077 ] [ 0.68103 0.43944 0.65041 ] [ 0.347697 0.772773 0.983744 ] [ 0.101751 0.304625 0.458064 ] [ 0.768417 0.637959 0.791397 ] [ 0.435084 0.971292 0.124731 ] [ 0.826219 0.671083 0.305726 ] [ 0.492886 0.004416 0.639059 ] [ 0.159553 0.337749 0.972392 ] [ 0.724722 0.697459 0.494334 ] [ 0.391389 0.030793 0.827667 ] [ 0.058055 0.364126 0.161 ] [ 0.742133 0.144614 0.402405 ] [ 0.4088 0.477948 0.735738 ] [ 0.075467 0.811281 0.069071 ] [ 0.697459 0.972737 0.505666 ] [ 0.364126 0.30607 0.839 ] [ 0.030793 0.639404 0.172333 ] [ 0.972737 0.275278 0.494334 ] [ 0.639404 0.608611 0.827667 ] [ 0.30607 0.941945 0.161 ] [ 0.830062 0.97143 0.765308 ] [ 0.496728 0.304763 0.098641 ] [ 0.163395 0.638096 0.431974 ] [ 0.302541 0.027263 0.494334 ] [ 0.969207 0.360596 0.827667 ] [ 0.635874 0.69393 0.161 ] [ 0.02857 0.858632 0.765308 ] [ 0.695237 0.191966 0.098641 ] [ 0.361904 0.525299 0.431974 ] [ 0.858632 0.830062 0.234692 ] [ 0.525299 0.163395 0.568026 ] [ 0.191966 0.496728 0.901359 ] [ 0.844863 0.173781 0.305726 ] [ 0.51153 0.507114 0.639059 ] [ 0.178196 0.840447 0.972392 ] [ 0.304625 0.202875 0.541936 ] [ 0.971292 0.536208 0.875269 ] [ 0.637959 0.869541 0.208603 ] [ 0.855386 0.597519 0.402405 ] [ 0.522052 0.930852 0.735738 ] [ 0.188719 0.264186 0.069071 ] [ 0.328917 0.155137 0.305726 ] [ 0.995584 0.48847 0.639059 ] [ 0.662251 0.821804 0.972392 ] [ 0.19092 0.946166 0.299355 ] [ 0.857587 0.279499 0.632688 ] [ 0.524253 0.612832 0.966021 ] [ 0.202875 0.898249 0.458064 ] [ 0.869541 0.231583 0.791397 ] [ 0.536208 0.564916 0.124731 ] [ 0.908257 0.014364 0.682923 ] [ 0.574924 0.347697 0.016256 ] [ 0.241591 0.68103 0.34959 ] [ 0.061396 0.329293 0.499133 ] [ 0.728063 0.662626 0.832467 ] [ 0.394729 0.995959 0.1658 ] [ 0.732103 0.061396 0.500867 ] [ 0.39877 0.394729 0.8342 ] [ 0.065437 0.728063 0.167533 ] [ 0.827733 0.987243 0.706788 ] [ 0.4944 0.320576 0.040121 ] [ 0.161067 0.65391 0.373454 ] [ 0.012757 0.84049 0.706788 ] [ 0.679424 0.173824 0.040121 ] [ 0.34609 0.507157 0.373454 ] [ 0.84049 0.827733 0.293212 ] [ 0.507157 0.161067 0.626546 ] [ 0.173824 0.4944 0.959879 ] [ 0.759548 0.857247 0.603223 ] [ 0.426214 0.19058 0.936556 ] [ 0.092881 0.523914 0.26989 ] [ 0.142753 0.902301 0.603223 ] [ 0.80942 0.235634 0.936556 ] [ 0.476086 0.568967 0.26989 ] [ 0.15951 0.172267 0.706788 ] [ 0.826176 0.5056 0.040121 ] [ 0.492843 0.838933 0.373454 ] [ 0.172267 0.012757 0.293212 ] [ 0.838933 0.34609 0.626546 ] [ 0.5056 0.679424 0.959879 ] [ 0.097699 0.240452 0.603223 ] [ 0.764366 0.573786 0.936556 ] [ 0.431033 0.907119 0.26989 ] [ 0.938604 0.670707 0.500867 ] [ 0.605271 0.004041 0.8342 ] [ 0.271937 0.337374 0.167533 ] [ 0.987243 0.15951 0.293212 ] [ 0.65391 0.492843 0.626546 ] [ 0.320576 0.826176 0.959879 ] [ 0.670707 0.732103 0.499133 ] [ 0.337374 0.065437 0.832467 ] [ 0.004041 0.39877 0.1658 ] [ 0.857247 0.097699 0.396777 ] [ 0.523914 0.431033 0.73011 ] [ 0.19058 0.764366 0.063444 ] [ 0.267897 0.938604 0.499133 ] [ 0.934563 0.271937 0.832467 ] [ 0.60123 0.605271 0.1658 ] [ 0.902301 0.759548 0.396777 ] [ 0.568967 0.092881 0.73011 ] [ 0.235634 0.426214 0.063444 ] [ 0.329293 0.267897 0.500867 ] [ 0.995959 0.60123 0.8342 ] [ 0.662626 0.934563 0.167533 ] [ 0.240452 0.142753 0.396777 ] [ 0.907119 0.476086 0.73011 ] [ 0.573786 0.80942 0.063444 ] [ 0.14192 0.253322 0.670422 ] [ 0.808587 0.586655 0.003755 ] [ 0.475253 0.919989 0.337089 ] [ 0.111402 0.85808 0.670422 ] [ 0.778069 0.191413 0.003755 ] [ 0.444735 0.524747 0.337089 ] [ 0.228371 0.899588 0.572416 ] [ 0.895038 0.232921 0.905749 ] [ 0.561704 0.566254 0.239083 ] [ 0.746678 0.888598 0.670422 ] [ 0.413345 0.221931 0.003755 ] [ 0.080011 0.555264 0.337089 ] [ 0.328783 0.228371 0.427584 ] [ 0.99545 0.561704 0.760917 ] [ 0.662117 0.895038 0.094251 ] [ 0.253322 0.111402 0.329578 ] [ 0.919989 0.444735 0.662911 ] [ 0.586655 0.778069 0.996245 ] [ 0.671217 0.771629 0.572416 ] [ 0.337883 0.104962 0.905749 ] [ 0.00455 0.438296 0.239083 ] [ 0.771629 0.100412 0.427584 ] [ 0.438296 0.433746 0.760917 ] [ 0.104962 0.767079 0.094251 ] [ 0.899588 0.671217 0.427584 ] [ 0.566254 0.00455 0.760917 ] [ 0.232921 0.337883 0.094251 ] [ 0.100412 0.328783 0.572416 ] [ 0.767079 0.662117 0.905749 ] [ 0.433746 0.99545 0.239083 ] [ 0.888598 0.14192 0.329578 ] [ 0.555265 0.475253 0.662911 ] [ 0.221931 0.808587 0.996245 ] [ 0.85808 0.746678 0.329578 ] [ 0.524747 0.080011 0.662911 ] [ 0.191413 0.413345 0.996245 ] [ 0.394369 0.551055 0.58499 ] [ 0.061036 0.884388 0.918324 ] [ 0.727702 0.217722 0.251657 ] [ 0.843314 0.394369 0.41501 ] [ 0.50998 0.727702 0.748343 ] [ 0.176647 0.061036 0.081676 ] [ 0.156686 0.605631 0.58499 ] [ 0.823353 0.938964 0.918324 ] [ 0.49002 0.272298 0.251657 ] [ 0.605631 0.448945 0.41501 ] [ 0.272298 0.782278 0.748343 ] [ 0.938964 0.115612 0.081676 ] [ 0.551055 0.156686 0.41501 ] [ 0.217722 0.49002 0.748343 ] [ 0.884388 0.823353 0.081676 ] [ 0.448945 0.843314 0.58499 ] [ 0.115612 0.176647 0.918324 ] [ 0.782278 0.50998 0.251657 ] [ 0.904677 0.053412 0.42985 ] [ 0.571344 0.386745 0.763184 ] [ 0.238011 0.720078 0.096517 ] [ 0.946588 0.851266 0.42985 ] [ 0.613255 0.184599 0.763184 ] [ 0.279922 0.517932 0.096517 ] [ 0.148734 0.095323 0.42985 ] [ 0.815401 0.428656 0.763184 ] [ 0.482068 0.761989 0.096517 ] [ 0.851266 0.904677 0.57015 ] [ 0.517932 0.238011 0.903483 ] [ 0.184599 0.571344 0.236816 ] [ 0.053412 0.148734 0.57015 ] [ 0.720078 0.482068 0.903483 ] [ 0.386745 0.815401 0.236816 ] [ 0.095323 0.946588 0.57015 ] [ 0.761989 0.279922 0.903483 ] [ 0.428656 0.613255 0.236816 ] ] } "species" { "source-value" [ "Y" "Y" "Y" "Y" "Y" "Y" "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" "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" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "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" 14.1373824222 "source-unit" "angstrom" } "alpha" { "source-value" 90 "source-unit" "degree" } }