{ "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 ] [ 0.333333 0.666667 0.166667 ] [ 0.666667 0.333333 0.333333 ] [ 1 0 0.5 ] [ 0.333333 0.666667 0.666667 ] [ 0.666667 0.333333 0.833333 ] [ 0 0 0.147173 ] [ 0 0 0.852827 ] [ 0.333333 0.666667 0.021015 ] [ 0.666667 0.333333 0.978985 ] [ 0.666667 0.333333 0.480507 ] [ 0.666667 0.333333 0.18616 ] [ 0 0 0.354348 ] [ 0.333333 0.666667 0.312318 ] [ 0.333333 0.666667 0.81384 ] [ 0.333333 0.666667 0.519493 ] [ 0.666667 0.333333 0.687682 ] [ 0 0 0.645652 ] [ 0.334287 0.374759 0.916606 ] [ 0.625241 0.959528 0.916606 ] [ 0.665713 0.625241 0.083394 ] [ 0.374759 0.040472 0.083394 ] [ 0.040472 0.665713 0.916606 ] [ 0.959528 0.334287 0.083394 ] [ 0.000954 0.708093 0.249939 ] [ 0.291907 0.292861 0.249939 ] [ 0.332379 0.958574 0.416728 ] [ 0.041426 0.373805 0.416728 ] [ 0.707139 0.999046 0.249939 ] [ 0.626195 0.667621 0.416728 ] [ 0.667621 0.041426 0.583272 ] [ 0.958574 0.626195 0.583272 ] [ 0.999046 0.291907 0.750061 ] [ 0.708093 0.707139 0.750061 ] [ 0.373805 0.332379 0.583272 ] [ 0.292861 0.000954 0.750061 ] [ 0.675342 0.157354 0.919565 ] [ 0.842646 0.517988 0.919565 ] [ 0.482012 0.324658 0.919565 ] [ 0.324658 0.842646 0.080435 ] [ 0.157354 0.482012 0.080435 ] [ 0.517988 0.675342 0.080435 ] [ 0.947414 0.150289 0.088302 ] [ 0.849711 0.797125 0.088302 ] [ 0.202875 0.052586 0.088302 ] [ 0.052586 0.849711 0.911698 ] [ 0.150289 0.202875 0.911698 ] [ 0.797125 0.947414 0.911698 ] [ 0.495195 0.115641 0.138007 ] [ 0.620446 0.504805 0.138007 ] [ 0.884359 0.379554 0.138007 ] [ 0.504805 0.884359 0.861993 ] [ 0.379554 0.495195 0.861993 ] [ 0.115641 0.620446 0.861993 ] [ 0.326645 0.46381 0.974099 ] [ 0.137165 0.673355 0.974099 ] [ 0.53619 0.862835 0.974099 ] [ 0.673355 0.53619 0.025901 ] [ 0.862835 0.326645 0.025901 ] [ 0.46381 0.137165 0.025901 ] [ 0.342008 0.490687 0.252899 ] [ 0.509313 0.851321 0.252899 ] [ 0.148679 0.657992 0.252899 ] [ 0.991325 0.175979 0.413768 ] [ 0.824021 0.815346 0.413768 ] [ 0.184654 0.008675 0.413768 ] [ 0.61408 0.483622 0.421635 ] [ 0.516378 0.130458 0.421635 ] [ 0.869542 0.38592 0.421635 ] [ 0.719253 0.183044 0.245032 ] [ 0.816956 0.536209 0.245032 ] [ 0.463791 0.280747 0.245032 ] [ 0.161862 0.448974 0.47134 ] [ 0.287112 0.838138 0.47134 ] [ 0.551026 0.712888 0.47134 ] [ 0.171472 0.217693 0.195326 ] [ 0.046221 0.828528 0.195326 ] [ 0.782307 0.953779 0.195326 ] [ 0.993312 0.797144 0.307432 ] [ 0.803832 0.006688 0.307432 ] [ 0.202856 0.196168 0.307432 ] [ 0.340021 0.869523 0.359235 ] [ 0.529502 0.659979 0.359235 ] [ 0.130477 0.470498 0.359235 ] [ 0.008675 0.824021 0.586232 ] [ 0.175979 0.184654 0.586232 ] [ 0.815346 0.991325 0.586232 ] [ 0.657992 0.509313 0.747101 ] [ 0.490687 0.148679 0.747101 ] [ 0.851321 0.342008 0.747101 ] [ 0.280747 0.816956 0.754968 ] [ 0.183044 0.463791 0.754968 ] [ 0.536209 0.719253 0.754968 ] [ 0.38592 0.516378 0.578365 ] [ 0.483622 0.869542 0.578365 ] [ 0.130458 0.61408 0.578365 ] [ 0.828528 0.782307 0.804674 ] [ 0.953779 0.171472 0.804674 ] [ 0.217693 0.046221 0.804674 ] [ 0.838138 0.551026 0.52866 ] [ 0.712888 0.161862 0.52866 ] [ 0.448974 0.287112 0.52866 ] [ 0.659979 0.130477 0.640765 ] [ 0.470498 0.340021 0.640765 ] [ 0.869523 0.529502 0.640765 ] [ 0.006688 0.202856 0.692568 ] [ 0.196168 0.993312 0.692568 ] [ 0.797144 0.803832 0.692568 ] ] } "species" { "source-value" [ "Na" "Na" "Na" "Na" "Na" "Na" "Sn" "Sn" "Sn" "Sn" "Sn" "Sn" "Sn" "Sn" "Sn" "Sn" "Sn" "Sn" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "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" "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" 8.68436884 "source-unit" "angstrom" } "alpha" { "source-value" 90 "source-unit" "degree" } }