eigenvectors prop phon noflag mole rigid noautobond include_imaginary nowrap #opti eigenvectors prop conv phon mole rigid noautobond include_imaginary nowrap cell 21.84 21.84000 21.84000 90.000000 90.000000 90.000000 fractional Na core 0.001 0.129 0.128 Na core 0.141 0.137 0.01 Na core 0.137 0.012 0.122 Na core 0.016 -0.003 0.015 Na core 0.261 0.13 0.124 Na core 0.377 0.129 -0.01 Na core 0.386 0.004 0.121 Na core 0.254 0.007 -0.007 Na core 0.501 0.132 0.114 Na core 0.629 0.135 -0.017 Na core 0.632 0.002 0.106 Na core 0.502 -0.007 0.0 Na core 0.758 0.121 0.124 Na core 0.879 0.111 -0.002 Na core 0.896 0.001 0.122 Na core 0.752 0.002 -0.014 Na core 0.014 0.382 0.128 Na core 0.135 0.39 -0.009 Na core 0.126 0.261 0.123 Na core 0.01 0.26 -0.005 Na core 0.248 0.403 0.137 Na core 0.364 0.396 -0.006 Na core 0.376 0.264 0.123 Na core 0.246 0.268 0.005 Na core 0.498 0.384 0.126 Na core 0.625 0.386 0.001 Na core 0.622 0.253 0.12 Na core 0.499 0.26 -0.002 Na core 0.746 0.374 0.125 Na core 0.885 0.385 -0.002 Na core 0.874 0.255 0.125 Na core 0.764 0.25 -0.013 Na core 0.013 0.633 0.119 Na core 0.137 0.645 -0.012 Na core 0.12 0.507 0.139 Na core 0.001 0.512 -0.009 Na core 0.251 0.637 0.126 Na core 0.386 0.639 0.016 Na core 0.372 0.504 0.128 Na core 0.252 0.519 -0.005 Na core 0.51 0.627 0.123 Na core 0.638 0.63 0.006 Na core 0.632 0.507 0.122 Na core 0.506 0.498 -0.005 Na core 0.764 0.642 0.126 Na core 0.88 0.629 -0.013 Na core 0.877 0.493 0.121 Na core 0.751 0.498 0.001 Na core 0.012 0.872 0.13 Na core 0.135 0.872 0.014 Na core 0.135 0.754 0.124 Na core 0.008 0.749 0.002 Na core 0.259 0.891 0.131 Na core 0.38 0.89 -0.005 Na core 0.381 0.754 0.138 Na core 0.268 0.758 0.01 Na core 0.513 0.867 0.121 Na core 0.632 0.869 -0.001 Na core 0.643 0.752 0.128 Na core 0.509 0.752 0.017 Na core 0.75 0.898 0.122 Na core 0.877 0.88 0.001 Na core 0.874 0.76 0.106 Na core 0.763 0.741 -0.004 Na core 0.006 0.119 0.364 Na core 0.13 0.132 0.246 Na core 0.128 -0.003 0.371 Na core 0.003 -0.009 0.26 Na core 0.252 0.118 0.381 Na core 0.393 0.129 0.244 Na core 0.379 0.002 0.381 Na core 0.265 0.004 0.254 Na core 0.509 0.126 0.356 Na core 0.617 0.12 0.227 Na core 0.629 0.012 0.366 Na core 0.519 -0.003 0.237 Na core 0.749 0.125 0.386 Na core 0.88 0.129 0.253 Na core 0.864 -0.002 0.368 Na core 0.757 0.012 0.242 Na core -0.015 0.375 0.38 Na core 0.124 0.389 0.256 Na core 0.122 0.241 0.391 Na core 0.013 0.241 0.243 Na core 0.25 0.368 0.375 Na core 0.374 0.363 0.277 Na core 0.383 0.241 0.382 Na core 0.255 0.244 0.25 Na core 0.492 0.364 0.393 Na core 0.629 0.367 0.253 Na core 0.629 0.247 0.37 Na core 0.503 0.267 0.261 Na core 0.751 0.378 0.373 Na core 0.877 0.368 0.236 Na core 0.878 0.255 0.365 Na core 0.751 0.241 0.241 Na core -0.006 0.617 0.374 Na core 0.134 0.628 0.254 Na core 0.117 0.496 0.391 Na core -0.013 0.509 0.244 Na core 0.245 0.634 0.387 Na core 0.378 0.639 0.246 Na core 0.377 0.514 0.378 Na core 0.254 0.505 0.266 Na core 0.507 0.618 0.367 Na core 0.639 0.627 0.247 Na core 0.62 0.493 0.38 Na core 0.487 0.5 0.246 Na core 0.749 0.627 0.368 Na core 0.879 0.615 0.238 Na core 0.867 0.506 0.371 Na core 0.745 0.491 0.245 Na core -0.021 0.877 0.374 Na core 0.129 0.875 0.252 Na core 0.109 0.745 0.37 Na core -0.011 0.749 0.25 Na core 0.258 0.872 0.378 Na core 0.382 0.878 0.256 Na core 0.378 0.759 0.379 Na core 0.255 0.759 0.246 Na core 0.501 0.884 0.375 Na core 0.627 0.883 0.249 Na core 0.621 0.75 0.381 Na core 0.511 0.753 0.26 Na core 0.756 0.88 0.371 Na core 0.874 0.869 0.251 Na core 0.855 0.75 0.371 Na core 0.749 0.761 0.252 Na core 0.008 0.122 0.616 Na core 0.122 0.12 0.504 Na core 0.109 -0.014 0.641 Na core -0.002 -0.009 0.491 Na core 0.233 0.113 0.638 Na core 0.369 0.116 0.496 Na core 0.372 -0.003 0.62 Na core 0.237 -0.007 0.506 Na core 0.497 0.113 0.627 Na core 0.613 0.115 0.492 Na core 0.619 -0.017 0.622 Na core 0.488 -0.002 0.486 Na core 0.742 0.132 0.615 Na core 0.883 0.119 0.5 Na core 0.865 -0.004 0.618 Na core 0.737 -0.003 0.5 Na core -0.001 0.37 0.618 Na core 0.137 0.373 0.507 Na core 0.125 0.246 0.631 Na core 0.002 0.263 0.491 Na core 0.26 0.379 0.64 Na core 0.366 0.37 0.51 Na core 0.379 0.247 0.634 Na core 0.26 0.237 0.511 Na core 0.5 0.369 0.641 Na core 0.62 0.362 0.506 Na core 0.63 0.237 0.62 Na core 0.5 0.244 0.516 Na core 0.744 0.366 0.634 Na core 0.868 0.377 0.495 Na core 0.886 0.235 0.615 Na core 0.755 0.24 0.495 Na core -0.014 0.623 0.627 Na core 0.107 0.628 0.496 Na core 0.117 0.496 0.625 Na core -0.005 0.486 0.5 Na core 0.24 0.625 0.627 Na core 0.372 0.635 0.504 Na core 0.385 0.495 0.637 Na core 0.251 0.499 0.507 Na core 0.49 0.623 0.633 Na core 0.621 0.619 0.499 Na core 0.62 0.494 0.618 Na core 0.486 0.491 0.506 Na core 0.74 0.617 0.622 Na core 0.869 0.622 0.5 Na core 0.863 0.49 0.635 Na core 0.762 0.498 0.493 Na core -0.009 0.858 0.621 Na core 0.111 0.872 0.498 Na core 0.112 0.739 0.624 Na core -0.018 0.742 0.49 Na core 0.226 0.869 0.628 Na core 0.377 0.874 0.504 Na core 0.353 0.748 0.623 Na core 0.23 0.76 0.495 Na core 0.485 0.873 0.621 Na core 0.615 0.873 0.501 Na core 0.614 0.742 0.63 Na core 0.486 0.743 0.505 Na core 0.738 0.861 0.615 Na core 0.855 0.87 0.494 Na core 0.868 0.748 0.627 Na core 0.739 0.728 0.504 Na core 0.001 0.115 0.885 Na core 0.124 0.118 0.772 Na core 0.12 -0.009 0.889 Na core -0.005 -0.004 0.76 Na core 0.253 0.127 0.871 Na core 0.377 0.127 0.75 Na core 0.368 0.006 0.87 Na core 0.239 -0.009 0.765 Na core 0.508 0.123 0.875 Na core 0.631 0.12 0.74 Na core 0.617 -0.005 0.87 Na core 0.488 -0.012 0.746 Na core 0.752 0.13 0.867 Na core 0.878 0.129 0.733 Na core 0.878 0.003 0.886 Na core 0.741 -0.009 0.753 Na core 0.019 0.383 0.877 Na core 0.132 0.371 0.742 Na core 0.134 0.257 0.871 Na core -0.001 0.244 0.749 Na core 0.257 0.378 0.873 Na core 0.389 0.37 0.755 Na core 0.376 0.241 0.865 Na core 0.247 0.254 0.75 Na core 0.494 0.37 0.88 Na core 0.623 0.364 0.754 Na core 0.632 0.245 0.876 Na core 0.514 0.238 0.754 Na core 0.751 0.377 0.872 Na core 0.891 0.371 0.76 Na core 0.886 0.24 0.875 Na core 0.761 0.256 0.747 Na core -0.015 0.616 0.859 Na core 0.127 0.627 0.759 Na core 0.124 0.521 0.883 Na core 0.005 0.489 0.741 Na core 0.25 0.646 0.88 Na core 0.372 0.632 0.76 Na core 0.374 0.512 0.88 Na core 0.261 0.497 0.748 Na core 0.497 0.637 0.882 Na core 0.623 0.609 0.749 Na core 0.62 0.505 0.876 Na core 0.499 0.497 0.759 Na core 0.757 0.615 0.863 Na core 0.864 0.618 0.747 Na core 0.867 0.487 0.87 Na core 0.742 0.487 0.753 Na core -0.009 0.878 0.874 Na core 0.107 0.861 0.75 Na core 0.117 0.761 0.87 Na core -0.005 0.739 0.74 Na core 0.236 0.87 0.883 Na core 0.361 0.869 0.748 Na core 0.385 0.765 0.877 Na core 0.247 0.757 0.759 Na core 0.491 0.885 0.877 Na core 0.61 0.875 0.761 Na core 0.637 0.737 0.877 Na core 0.507 0.759 0.752 Na core 0.742 0.877 0.873 Na core 0.867 0.878 0.761 Na core 0.877 0.753 0.878 Na core 0.75 0.757 0.748 O core 0.148 0.02 0.234 O core 0.11 -0.012 0.268 He core 0.129 0.004 0.251 O core 0.145 0.117 0.12 O core 0.102 0.152 0.143 He core 0.124 0.134 0.131 O core -0.019 0.23 0.137 O core 0.016 0.276 0.12 He core -0.002 0.253 0.128 O core 0.029 0.132 0.258 O core -0.017 0.098 0.238 He core 0.006 0.115 0.248 O core 0.408 0.011 0.23 O core 0.379 -0.018 0.275 He core 0.394 -0.003 0.252 O core 0.357 0.16 0.102 O core 0.396 0.119 0.121 He core 0.377 0.14 0.112 O core 0.264 0.284 0.127 O core 0.23 0.235 0.121 He core 0.247 0.259 0.124 O core 0.278 0.11 0.282 O core 0.246 0.134 0.238 He core 0.262 0.122 0.26 O core 0.62 -0.008 0.259 O core 0.655 0.009 0.213 He core 0.637 0.0 0.236 O core 0.643 0.109 0.128 O core 0.604 0.146 0.101 He core 0.624 0.128 0.114 O core 0.497 0.244 0.102 O core 0.501 0.266 0.157 He core 0.499 0.255 0.129 O core 0.511 0.105 0.232 O core 0.508 0.161 0.252 He core 0.51 0.133 0.242 O core 0.896 -0.028 0.244 O core 0.857 0.012 0.264 He core 0.877 -0.008 0.254 O core 0.89 0.102 0.133 O core 0.87 0.153 0.108 He core 0.88 0.128 0.121 O core 0.772 0.268 0.108 O core 0.731 0.232 0.132 He core 0.751 0.25 0.12 O core 0.732 0.128 0.268 O core 0.779 0.128 0.23 He core 0.756 0.128 0.249 O core 0.135 0.281 0.236 O core 0.124 0.243 0.282 He core 0.129 0.262 0.259 O core 0.12 0.401 0.147 O core 0.141 0.365 0.104 He core 0.131 0.383 0.125 O core 0.02 0.527 0.104 O core -0.015 0.493 0.138 He core 0.003 0.51 0.121 O core -0.019 0.403 0.248 O core 0.014 0.354 0.238 He core -0.002 0.378 0.243 O core 0.392 0.256 0.274 O core 0.367 0.23 0.226 He core 0.379 0.243 0.25 O core 0.384 0.388 0.105 O core 0.374 0.382 0.164 He core 0.379 0.385 0.135 O core 0.265 0.529 0.105 O core 0.23 0.512 0.15 He core 0.248 0.52 0.128 O core 0.223 0.395 0.239 O core 0.267 0.36 0.261 He core 0.245 0.377 0.25 O core 0.639 0.235 0.218 O core 0.615 0.266 0.264 He core 0.627 0.251 0.241 O core 0.606 0.395 0.111 O core 0.644 0.36 0.141 He core 0.625 0.378 0.126 O core 0.523 0.515 0.101 O core 0.484 0.489 0.139 He core 0.504 0.502 0.12 O core 0.515 0.382 0.233 O core 0.484 0.375 0.283 He core 0.499 0.379 0.258 O core 0.91 0.248 0.264 O core 0.857 0.249 0.236 He core 0.883 0.249 0.25 O core 0.9 0.368 0.127 O core 0.853 0.391 0.099 He core 0.877 0.379 0.113 O core 0.745 0.479 0.133 O core 0.766 0.532 0.117 He core 0.756 0.505 0.125 O core 0.736 0.395 0.255 O core 0.769 0.349 0.233 He core 0.752 0.372 0.244 O core 0.139 0.527 0.268 O core 0.098 0.493 0.242 He core 0.119 0.51 0.255 O core 0.144 0.625 0.151 O core 0.127 0.647 0.098 He core 0.135 0.636 0.124 O core -0.014 0.771 0.144 O core 0.018 0.736 0.107 He core 0.002 0.754 0.125 O core -0.016 0.623 0.254 O core 0.035 0.624 0.222 He core 0.009 0.624 0.238 O core 0.35 0.474 0.272 O core 0.386 0.512 0.243 He core 0.368 0.493 0.258 O core 0.358 0.64 0.15 O core 0.413 0.628 0.13 He core 0.386 0.634 0.14 O core 0.261 0.732 0.114 O core 0.247 0.787 0.133 He core 0.254 0.759 0.123 O core 0.259 0.648 0.246 O core 0.27 0.607 0.288 He core 0.264 0.627 0.267 O core 0.603 0.498 0.271 O core 0.646 0.52 0.235 He core 0.625 0.509 0.253 O core 0.649 0.654 0.105 O core 0.64 0.602 0.133 He core 0.644 0.628 0.119 O core 0.528 0.731 0.144 O core 0.484 0.766 0.122 He core 0.506 0.749 0.133 O core 0.519 0.605 0.253 O core 0.482 0.652 0.252 He core 0.5 0.629 0.252 O core 0.876 0.509 0.267 O core 0.859 0.473 0.222 He core 0.867 0.491 0.245 O core 0.879 0.637 0.099 O core 0.899 0.599 0.141 He core 0.889 0.618 0.12 O core 0.762 0.748 0.106 O core 0.739 0.791 0.141 He core 0.75 0.769 0.124 O core 0.745 0.649 0.247 O core 0.778 0.604 0.226 He core 0.761 0.627 0.237 O core 0.086 0.74 0.264 O core 0.131 0.77 0.238 He core 0.108 0.755 0.251 O core 0.113 0.853 0.118 O core 0.146 0.9 0.135 He core 0.13 0.877 0.127 O core 0.005 0.986 0.148 O core 0.029 1.025 0.109 He core 0.017 1.006 0.128 O core 0.027 0.876 0.234 O core -0.025 0.867 0.264 He core 0.001 0.872 0.249 O core 0.404 0.77 0.249 O core 0.351 0.743 0.258 He core 0.377 0.756 0.253 O core 0.366 0.876 0.145 O core 0.409 0.902 0.112 He core 0.387 0.889 0.129 O core 0.244 1.001 0.112 O core 0.285 1.02 0.151 He core 0.265 1.01 0.131 O core 0.24 0.907 0.242 O core 0.27 0.861 0.265 He core 0.255 0.884 0.254 O core 0.652 0.739 0.246 O core 0.614 0.773 0.277 He core 0.633 0.756 0.261 O core 0.63 0.861 0.143 O core 0.642 0.898 0.097 He core 0.636 0.88 0.12 O core 0.521 0.984 0.139 O core 0.503 1.025 0.099 He core 0.512 1.005 0.119 O core 0.526 0.88 0.227 O core 0.492 0.862 0.273 He core 0.509 0.871 0.25 O core 0.869 0.767 0.264 O core 0.851 0.736 0.216 He core 0.86 0.752 0.24 O core 0.906 0.891 0.101 O core 0.855 0.866 0.119 He core 0.88 0.878 0.11 O core 0.735 1.015 0.093 O core 0.782 1.007 0.129 He core 0.759 1.011 0.111 O core 0.772 0.904 0.233 O core 0.74 0.865 0.266 He core 0.756 0.884 0.25 O core 0.109 0.012 0.522 O core 0.109 -0.03 0.479 He core 0.109 -0.009 0.5 O core 0.157 0.123 0.357 O core 0.105 0.123 0.388 He core 0.131 0.123 0.372 O core 0.018 0.22 0.38 O core -0.014 0.271 0.38 He core 0.002 0.245 0.38 O core -0.013 0.11 0.481 O core 0.011 0.159 0.505 He core -0.001 0.135 0.493 O core 0.365 0.014 0.48 O core 0.34 -0.032 0.508 He core 0.352 -0.009 0.494 O core 0.359 0.112 0.389 O core 0.402 0.136 0.356 He core 0.38 0.124 0.372 O core 0.279 0.229 0.354 O core 0.241 0.257 0.391 He core 0.26 0.243 0.373 O core 0.26 0.129 0.492 O core 0.223 0.092 0.521 He core 0.242 0.111 0.507 O core 0.626 0.012 0.465 O core 0.606 -0.016 0.514 He core 0.616 -0.002 0.49 O core 0.62 0.116 0.334 O core 0.641 0.133 0.387 He core 0.631 0.125 0.361 O core 0.486 0.251 0.419 O core 0.511 0.235 0.368 He core 0.499 0.243 0.393 O core 0.472 0.105 0.516 O core 0.503 0.114 0.465 He core 0.488 0.109 0.491 O core 0.896 0.011 0.499 O core 0.853 -0.03 0.497 He core 0.874 -0.009 0.498 O core 0.847 0.12 0.371 O core 0.903 0.139 0.36 He core 0.875 0.13 0.366 O core 0.727 0.273 0.356 O core 0.776 0.247 0.379 He core 0.752 0.26 0.367 O core 0.716 0.109 0.507 O core 0.772 0.13 0.509 He core 0.744 0.119 0.508 O core 0.113 0.271 0.512 O core 0.157 0.23 0.516 He core 0.135 0.25 0.514 O core 0.13 0.355 0.4 O core 0.088 0.374 0.362 He core 0.109 0.365 0.381 O core 0.006 0.476 0.397 O core -0.02 0.513 0.357 He core -0.007 0.495 0.377 O core -0.024 0.372 0.478 O core 0.024 0.379 0.512 He core 0.0 0.375 0.495 O core 0.404 0.263 0.527 O core 0.366 0.235 0.49 He core 0.385 0.249 0.509 O core 0.361 0.398 0.389 O core 0.386 0.345 0.399 He core 0.373 0.371 0.394 O core 0.217 0.474 0.387 O core 0.245 0.525 0.399 He core 0.231 0.5 0.393 O core 0.255 0.34 0.498 O core 0.25 0.398 0.511 He core 0.252 0.369 0.504 O core 0.649 0.232 0.475 O core 0.608 0.24 0.519 He core 0.629 0.236 0.497 O core 0.601 0.356 0.398 O core 0.644 0.381 0.365 He core 0.622 0.369 0.382 O core 0.508 0.463 0.397 O core 0.484 0.499 0.355 He core 0.496 0.481 0.376 O core 0.466 0.39 0.506 O core 0.52 0.37 0.524 He core 0.493 0.38 0.515 O core 0.865 0.222 0.513 O core 0.883 0.263 0.474 He core 0.874 0.242 0.493 O core 0.854 0.357 0.341 O core 0.875 0.397 0.38 He core 0.865 0.377 0.36 O core 0.762 0.48 0.394 O core 0.733 0.519 0.359 He core 0.747 0.499 0.377 O core 0.755 0.381 0.524 O core 0.737 0.353 0.474 He core 0.746 0.367 0.499 O core 0.09 0.517 0.522 O core 0.132 0.477 0.507 He core 0.111 0.497 0.514 O core 0.106 0.603 0.397 O core 0.139 0.633 0.356 He core 0.123 0.618 0.376 O core 0.006 0.72 0.379 O core -0.029 0.764 0.358 He core -0.011 0.742 0.369 O core -0.019 0.634 0.527 O core -0.008 0.602 0.478 He core -0.014 0.618 0.502 O core 0.372 0.482 0.533 O core 0.368 0.512 0.481 He core 0.37 0.497 0.507 O core 0.396 0.631 0.353 O core 0.372 0.65 0.405 He core 0.384 0.64 0.379 O core 0.22 0.756 0.349 O core 0.261 0.739 0.389 He core 0.24 0.748 0.369 O core 0.213 0.649 0.499 O core 0.258 0.614 0.518 He core 0.236 0.632 0.509 O core 0.597 0.514 0.512 O core 0.633 0.468 0.497 He core 0.615 0.491 0.505 O core 0.613 0.599 0.39 O core 0.635 0.645 0.36 He core 0.624 0.622 0.375 O core 0.483 0.769 0.398 O core 0.518 0.728 0.371 He core 0.501 0.749 0.385 O core 0.475 0.633 0.504 O core 0.515 0.601 0.472 He core 0.495 0.617 0.488 O core 0.86 0.5 0.532 O core 0.881 0.495 0.476 He core 0.87 0.497 0.504 O core 0.855 0.643 0.341 O core 0.883 0.615 0.387 He core 0.869 0.629 0.364 O core 0.741 0.761 0.353 O core 0.749 0.728 0.403 He core 0.745 0.744 0.378 O core 0.771 0.598 0.466 O core 0.732 0.623 0.504 He core 0.752 0.61 0.485 O core 0.114 0.766 0.476 O core 0.099 0.73 0.521 He core 0.106 0.748 0.498 O core 0.098 0.855 0.355 O core 0.146 0.876 0.384 He core 0.122 0.866 0.37 O core 0.018 1.008 0.364 O core -0.037 0.99 0.382 He core -0.01 0.999 0.373 O core 0.01 0.866 0.478 O core -0.037 0.87 0.515 He core -0.014 0.868 0.496 O core 0.336 0.743 0.523 O core 0.383 0.755 0.486 He core 0.36 0.749 0.504 O core 0.362 0.856 0.362 O core 0.4 0.897 0.383 He core 0.381 0.876 0.373 O core 0.221 1.002 0.402 O core 0.262 0.978 0.366 He core 0.242 0.99 0.384 O core 0.227 0.88 0.517 O core 0.272 0.859 0.484 He core 0.249 0.87 0.501 O core 0.594 0.765 0.526 O core 0.63 0.734 0.489 He core 0.612 0.75 0.507 O core 0.618 0.862 0.392 O core 0.628 0.909 0.357 He core 0.623 0.885 0.374 O core 0.525 1.019 0.361 O core 0.479 1.004 0.396 He core 0.502 1.012 0.378 O core 0.507 0.897 0.475 O core 0.481 0.859 0.514 He core 0.494 0.878 0.494 O core 0.876 0.726 0.474 O core 0.851 0.757 0.518 He core 0.864 0.741 0.496 O core 0.864 0.864 0.395 O core 0.869 0.892 0.342 He core 0.866 0.878 0.369 O core 0.753 0.991 0.352 O core 0.756 1.022 0.403 He core 0.755 1.006 0.377 O core 0.746 0.89 0.473 O core 0.728 0.85 0.514 He core 0.737 0.87 0.493 O core 0.104 -0.033 0.743 O core 0.124 0.003 0.786 He core 0.114 -0.015 0.764 O core 0.118 0.128 0.611 O core 0.124 0.109 0.667 He core 0.121 0.119 0.639 O core 0.023 0.228 0.644 O core 0.004 0.267 0.603 He core 0.014 0.248 0.624 O core -0.019 0.123 0.727 O core 0.02 0.109 0.77 He core 0.0 0.116 0.748 O core 0.344 -0.012 0.763 O core 0.391 -0.013 0.725 He core 0.368 -0.012 0.744 O core 0.394 0.119 0.644 O core 0.35 0.123 0.604 He core 0.372 0.121 0.624 O core 0.238 0.229 0.646 O core 0.281 0.263 0.621 He core 0.259 0.246 0.633 O core 0.27 0.138 0.753 O core 0.23 0.094 0.752 He core 0.25 0.116 0.753 O core 0.634 -0.014 0.722 O core 0.598 -0.015 0.77 He core 0.616 -0.015 0.746 O core 0.622 0.132 0.641 O core 0.599 0.1 0.596 He core 0.611 0.116 0.618 O core 0.517 0.213 0.619 O core 0.505 0.266 0.645 He core 0.511 0.239 0.632 O core 0.525 0.111 0.735 O core 0.479 0.136 0.763 He core 0.502 0.123 0.749 O core 0.889 -0.007 0.781 O core 0.855 -0.006 0.732 He core 0.872 -0.007 0.756 O core 0.898 0.122 0.6 O core 0.853 0.105 0.637 He core 0.875 0.113 0.619 O core 0.785 0.249 0.638 O core 0.74 0.235 0.6 He core 0.762 0.242 0.619 O core 0.734 0.105 0.742 O core 0.747 0.161 0.756 He core 0.741 0.133 0.749 O core 0.122 0.266 0.736 O core 0.127 0.222 0.777 He core 0.125 0.244 0.756 O core 0.152 0.354 0.634 O core 0.11 0.393 0.617 He core 0.131 0.374 0.625 O core -0.028 0.522 0.606 O core -0.005 0.479 0.641 He core -0.017 0.501 0.624 O core 0.017 0.387 0.765 O core -0.001 0.353 0.719 He core 0.008 0.37 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connect 992 994 0 0 0 connect 993 994 0 0 0 connect 995 997 0 0 0 connect 996 997 0 0 0 connect 998 1000 0 0 1 connect 999 1000 0 0 1 connect 1001 1003 0 0 0 connect 1002 1003 0 0 0 connect 1004 1006 0 0 0 connect 1005 1006 0 0 0 connect 1007 1009 0 1 0 connect 1008 1009 0 1 0 connect 1010 1012 0 0 0 connect 1011 1012 0 0 0 connect 1013 1015 0 0 0 connect 1014 1015 0 0 0 connect 1016 1018 0 0 0 connect 1017 1018 0 0 0 connect 1019 1021 0 1 0 connect 1020 1021 0 1 0 connect 1022 1024 0 0 0 connect 1023 1024 0 0 0 element mass Na 23 mass O 16 mass He 0.0 end species Na core 1.0 O core -0.85 He core 0.7 element cova Na 0.0 cova He 0.0 cova O 0.0 end buck inter O core Na core 1193.99 0.272702482 3.42916 0.00 5.000 O core O core 3367 0.23923445 11.2406 0.00 5.000 Na core Na core 423.4132 0.316957211 1.0436 0.000 5.000 He core He core 0.0000001 1.00 0.0000001 0.000 5.000 Na core He core 0.0000001 1.00 0.0000001 0.000 5.000 O core He core 0.0000001 1.00 0.0000001 0.000 5.000 #shrink #4 4 4 #dispersion #0.0 0.0 0.0 to 1.0 0.0 0.0 #output phon nao2_dispersion output phon nao2_dos_supercell output freq text naO2s_supercell.txt output eig naO2_eigen_supercell.txt