{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-rhombohedral-crystal-npt" "instance-id" 1 "space-group" { "source-value" "R3m" } "basis-atom-coordinates" { "source-value" [ [ 0 0 0.055937 ] [ 0.666667 0.333333 0.38927 ] [ 0.333333 0.666667 0.722603 ] [ 0.855007 0.144993 0.552482 ] [ 0.521674 0.478326 0.885815 ] [ 0.188341 0.811659 0.219149 ] [ 0.289985 0.144993 0.552482 ] [ 0.956652 0.478326 0.885815 ] [ 0.623319 0.811659 0.219149 ] [ 0.855007 0.710015 0.552482 ] [ 0.521674 0.043348 0.885815 ] [ 0.188341 0.376681 0.219149 ] [ 0.087956 0.912044 0.510278 ] [ 0.754623 0.245377 0.843611 ] [ 0.42129 0.57871 0.176945 ] [ 0.824087 0.912044 0.510278 ] [ 0.490754 0.245377 0.843611 ] [ 0.157421 0.57871 0.176945 ] [ 0.087956 0.175913 0.510278 ] [ 0.754623 0.509246 0.843611 ] [ 0.42129 0.842579 0.176945 ] [ 0.313136 0.422114 0.665442 ] [ 0.979802 0.755448 0.998775 ] [ 0.646469 0.088781 0.332108 ] [ 0.108979 0.686864 0.665442 ] [ 0.775645 0.020198 0.998775 ] [ 0.442312 0.353531 0.332108 ] [ 0.577886 0.891021 0.665442 ] [ 0.244552 0.224355 0.998775 ] [ 0.911219 0.557688 0.332108 ] [ 0.108979 0.422114 0.665442 ] [ 0.775645 0.755448 0.998775 ] [ 0.442312 0.088781 0.332108 ] [ 0.313136 0.891021 0.665442 ] [ 0.979802 0.224355 0.998775 ] [ 0.646469 0.557688 0.332108 ] [ 0.577886 0.686864 0.665442 ] [ 0.244552 0.020198 0.998775 ] [ 0.911219 0.353531 0.332108 ] [ 0.148853 0.851147 0.77288 ] [ 0.81552 0.18448 0.106213 ] [ 0.482187 0.517813 0.439546 ] [ 0.702293 0.851147 0.77288 ] [ 0.36896 0.18448 0.106213 ] [ 0.035626 0.517813 0.439546 ] [ 0.148853 0.297707 0.77288 ] [ 0.81552 0.63104 0.106213 ] [ 0.482187 0.964374 0.439546 ] [ 0.935531 0.064469 0.19349 ] [ 0.602198 0.397802 0.526823 ] [ 0.268864 0.731136 0.860157 ] [ 0.128938 0.064469 0.19349 ] [ 0.795605 0.397802 0.526823 ] [ 0.462271 0.731136 0.860157 ] [ 0.935531 0.871062 0.19349 ] [ 0.602198 0.204395 0.526823 ] [ 0.268864 0.537729 0.860157 ] [ 0.914529 0.085471 0.716867 ] [ 0.581196 0.418804 0.0502 ] [ 0.247862 0.752138 0.383534 ] [ 0.170942 0.085471 0.716867 ] [ 0.837609 0.418804 0.0502 ] [ 0.504275 0.752138 0.383534 ] [ 0.914529 0.829058 0.716867 ] [ 0.581196 0.162391 0.0502 ] [ 0.247862 0.495725 0.383534 ] [ 0.054549 0.754016 0.340254 ] [ 0.721216 0.08735 0.673587 ] [ 0.387883 0.420683 0.00692 ] [ 0.699467 0.945451 0.340254 ] [ 0.366134 0.278784 0.673587 ] [ 0.0328 0.612117 0.00692 ] [ 0.245984 0.300533 0.340254 ] [ 0.91265 0.633866 0.673587 ] [ 0.579317 0.9672 0.00692 ] [ 0.699467 0.754016 0.340254 ] [ 0.366134 0.08735 0.673587 ] [ 0.0328 0.420683 0.00692 ] [ 0.245984 0.945451 0.340254 ] [ 0.91265 0.278784 0.673587 ] [ 0.579317 0.612117 0.00692 ] [ 0.054549 0.300533 0.340254 ] [ 0.721216 0.633866 0.673587 ] [ 0.387883 0.9672 0.00692 ] ] } "species" { "source-value" [ "As" "As" "As" "As" "As" "As" "As" "As" "As" "As" "As" "As" "Pb" "Pb" "Pb" "Pb" "Pb" "Pb" "Pb" "Pb" "Pb" "Pb" "Pb" "Pb" "Pb" "Pb" "Pb" "Pb" "Pb" "Pb" "Pb" "Pb" "Pb" "Pb" "Pb" "Pb" "Pb" "Pb" "Pb" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" ] } "cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "temperature" { "source-value" 0 "source-unit" "K" } "a" { "source-value" 18.1037319799 "source-unit" "angstrom" } "alpha" { "source-value" 90 "source-unit" "degree" } }