h k l d (Å) F(real) F(imag) |F| 2θ I M ID(λ) Phase 2 0 0 6.251708 -133.641987 12.376745 134.214 14.15523 11.81723 2 1 1 2 0 0 6.251708 -133.747040 12.420858 134.323 14.18969 5.88898 2 2 1 0 0 2 5.810475 15.319941 11.834173 19.3584 15.23629 0.21161 2 1 1 0 0 2 5.810475 15.273716 11.877370 19.3483 15.27341 0.10517 2 2 1 1 1 0 4.801329 266.371674 27.280709 267.765 18.46418 54.62139 4 1 1 1 1 0 4.801329 266.351321 27.381957 267.755 18.50929 27.17184 4 2 1 2 0 -2 4.661333 26.610073 1.113112 26.6333 19.02379 0.25408 2 1 1 2 0 -2 4.661333 26.618403 1.117384 26.6418 19.07030 0.12648 2 2 1 1 1 -1 4.541322 168.588389 39.147441 173.074 19.53139 20.32392 4 1 1 1 1 -1 4.541322 168.489769 39.291281 173.01 19.57915 10.10341 4 2 1 1 1 1 4.340485 104.761017 22.817657 107.217 20.44461 7.09632 4 1 1 1 1 1 4.340485 104.699256 22.901491 107.175 20.49465 3.52744 4 2 1 2 0 2 3.940938 -387.568684 -59.137465 392.054 22.54321 38.72461 2 1 1 2 0 2 3.940938 -387.458318 -59.355671 391.978 22.59853 19.25612 2 2 1 1 1 -2 3.823394 -55.816856 -1.405642 55.8346 23.24579 1.47334 4 1 1 1 1 -2 3.823394 -55.837926 -1.411225 55.8558 23.30287 0.73346 4 2 1 1 1 2 3.590042 -83.347453 -14.614756 84.6191 24.77999 2.95977 4 1 1 1 1 2 3.590042 -83.314562 -14.668589 84.596 24.84096 1.47146 4 2 1 3 1 0 3.252126 23.738743 2.005209 23.8233 27.40250 0.18970 4 1 1 3 1 0 3.252126 23.728620 2.012610 23.8138 27.47016 0.09428 4 2 1 3 1 -1 3.243248 518.704355 60.479505 522.218 27.47899 90.61603 4 1 1 3 1 -1 3.243248 518.724933 60.704362 522.265 27.54685 45.07943 4 2 1 4 0 0 3.125854 -5.947460 -18.347568 19.2874 28.53242 0.05705 2 1 1 4 0 0 3.125854 -5.850736 -18.414268 19.3214 28.60300 0.02848 2 2 1 1 1 -3 3.113829 -3.161447 -22.061690 22.2871 28.64496 0.15108 4 1 1 1 1 -3 3.113829 -3.055194 -22.141951 22.3517 28.71582 0.07558 4 2 1 3 1 1 3.031109 -83.416204 -8.007787 83.7997 29.44411 2.01409 4 1 1 3 1 1 3.031109 -83.394196 -8.037444 83.7806 29.51704 1.00127 4 2 1 3 1 -2 3.009683 -122.137321 -20.006079 123.765 29.65851 4.32561 4 1 1 3 1 -2 3.009683 -122.097018 -20.079871 123.737 29.73200 2.15041 4 2 1 4 0 -2 2.966959 -459.161644 -70.059326 464.476 30.09561 29.52146 2 1 1 4 0 -2 2.966959 -459.080360 -70.318360 464.435 30.17023 14.67996 2 2 1 1 1 3 2.924665 610.209610 68.891885 614.086 30.54135 100.00000 4 1 1 1 1 3 2.924665 610.236535 69.148210 614.142 30.61713 49.74359 4 2 1 0 0 4 2.905237 45.892778 30.741705 55.2377 30.75062 0.39867 2 1 1 0 0 4 2.905237 45.793656 30.854121 55.2181 30.82694 0.19813 2 2 1 2 0 -4 2.820542 555.344795 75.772412 560.49 31.69791 38.45071 2 1 1 2 0 -4 2.820542 555.354871 76.053642 560.538 31.77670 19.12593 2 2 1 3 1 2 2.692464 -236.747269 -32.828763 239.013 33.24844 12.61148 4 1 1 3 1 2 2.692464 -236.732453 -32.950457 239.015 33.33131 6.27187 4 2 1 3 1 -3 2.667519 80.765303 24.053339 84.271 33.56853 1.53548 4 1 1 3 1 -3 2.667519 80.671460 24.141405 84.2062 33.65225 0.76243 4 2 1 0 2 0 2.600000 -373.398271 -47.597659 376.42 34.46716 14.46216 2 1 1 0 2 0 2.600000 -373.434204 -47.774702 376.478 34.55326 7.19407 2 2 1 4 0 2 2.579176 -394.640602 -56.122986 398.611 34.75426 15.92682 2 1 1 4 0 2 2.579176 -394.659917 -56.331333 398.66 34.84112 7.92206 2 2 1 1 1 -4 2.559273 230.998468 30.764704 233.038 35.03325 10.69870 4 1 1 1 1 -4 2.559273 230.983229 30.878801 233.038 35.12085 5.32023 4 2 1 0 2 1 2.537271 -66.924280 -12.412910 68.0657 35.34700 0.89509 4 1 1 0 2 1 2.537271 -66.878454 -12.458515 68.029 35.43544 0.44463 4 2 1 2 0 4 2.481247 -93.109837 -22.093829 95.6952 36.17237 0.84101 2 1 1 2 0 4 2.481247 -93.042059 -22.174969 95.6481 36.26302 0.41779 2 2 1 1 1 4 2.417982 -108.131474 4.485956 108.224 37.15292 2.02846 4 1 1 1 1 4 2.417982 -108.157485 4.501648 108.251 37.24620 1.00914 4 2 1 2 2 0 2.400664 127.575879 5.791377 127.707 37.43085 2.77852 4 1 1 2 2 0 2.400664 127.648487 5.813868 127.781 37.52489 1.38319 4 2 1 2 2 -1 2.381432 302.355702 55.064352 307.329 37.74452 15.79778 4 1 1 2 2 -1 2.381432 302.328709 55.268009 307.339 37.83940 7.85575 4 2 1 0 2 2 2.373240 -78.662880 -24.128990 82.2804 37.87977 1.12345 4 1 1 0 2 2 2.373240 -78.609166 -24.217632 82.2551 37.97502 0.55827 4 2 1 3 1 3 2.344978 -107.603665 -6.487922 107.799 38.35403 1.87607 4 1 1 3 1 3 2.344978 -107.683421 -6.512915 107.88 38.45056 0.93424 4 2 1 4 0 -4 2.330666 -18.435907 -3.132407 18.7001 38.59884 0.02783 2 1 1 4 0 -4 2.330666 -18.518347 -3.144602 18.7834 38.69603 0.01396 2 2 1 3 1 -4 2.321926 104.880066 21.027166 106.967 38.74993 1.80571 4 1 1 2 2 1 2.321749 -77.815255 0.023301 77.8153 38.75299 0.95544 4 1 1 3 1 -4 2.321926 104.852527 21.104757 106.955 38.84754 0.89764 4 2 1 2 2 1 2.321749 -77.857050 0.022651 77.8571 38.85061 0.47557 4 2 1 5 1 -1 2.277306 -284.576621 -20.005604 285.279 39.54046 12.28103 4 1 1 5 1 -1 2.277306 -284.645859 -20.081157 285.353 39.64023 6.10942 4 2 1 2 2 -2 2.270661 -163.808462 -16.455650 164.633 39.66102 4.06248 4 1 1 2 2 -2 2.270661 -163.803292 -16.516956 164.634 39.76112 2.01992 4 2 1 5 1 0 2.253631 -15.623946 9.564529 18.3191 39.97344 0.04943 4 1 1 5 1 0 2.253631 -15.622737 9.599558 18.3363 40.07440 0.02462 4 2 1 5 1 -2 2.216432 -223.985868 -31.250240 226.155 40.67372 7.24774 4 1 1 5 1 -2 2.216432 -223.977934 -31.366191 226.164 40.77660 3.60377 4 2 1 2 2 2 2.170242 88.001811 29.882810 92.9371 41.57900 1.16526 4 1 1 2 2 2 2.170242 87.923420 29.992460 92.8982 41.68439 0.57886 4 2 1 0 2 3 2.158802 342.169742 50.617391 345.893 41.80965 15.94252 4 1 1 0 2 3 2.158802 342.133024 50.804934 345.885 41.91567 7.92581 4 2 1 5 1 1 2.152768 -357.632033 -64.437655 363.391 41.93234 17.48126 4 1 1 5 1 1 2.152768 -357.562621 -64.675786 363.365 42.03871 8.68996 4 2 1 1 1 -5 2.146581 -66.605935 -16.009050 68.5028 42.05893 0.61704 4 1 1 1 1 -5 2.146581 -66.590786 -16.068094 68.5019 42.16565 0.30676 4 2 1 2 2 -3 2.101722 98.036076 -3.207019 98.0885 43.00074 1.20383 4 1 1 2 2 -3 2.101722 98.063620 -3.218006 98.1164 43.11008 0.59883 4 2 1 5 1 -3 2.089207 -40.674483 -21.470566 45.9935 43.27127 0.26098 4 1 1 5 1 -3 2.089207 -40.599474 -21.549087 45.9639 43.38137 0.12958 4 2 1 6 0 0 2.083903 98.607540 41.506953 106.987 43.38699 0.70184 2 1 1 6 0 0 2.083903 98.503918 41.659153 106.951 43.49742 0.34869 2 2 1 6 0 -2 2.074583 -347.891237 -38.893359 350.059 43.59186 7.43461 2 1 1 6 0 -2 2.074583 -347.898111 -39.038244 350.082 43.70286 3.69659 2 2 1 1 1 5 2.041337 23.097645 5.120927 23.6585 44.33915 0.06537 4 1 1 3 1 4 2.038803 118.509246 6.224424 118.673 44.39717 1.63987 4 1 1 1 1 5 2.041337 23.068648 5.139664 23.6343 44.45226 0.03243 4 2 1 3 1 4 2.038803 118.526167 6.248110 118.691 44.51044 0.81549 4 2 1 3 1 -5 2.019316 286.751260 52.666485 291.548 44.84879 9.67423 4 1 1 3 1 -5 2.019316 286.679255 52.861014 291.512 44.96334 4.80818 4 2 1 4 2 -1 2.006043 105.159657 24.413279 107.956 45.16185 1.30579 4 1 1 5 1 2 2.002127 -23.984358 -10.782308 26.2965 45.25509 0.07712 4 1 1 4 2 -1 2.006043 105.118777 24.503229 107.937 45.27729 0.64891 4 2 1 4 2 0 1.998909 100.212130 29.046092 104.337 45.33200 1.20939 4 1 1 5 1 2 2.002127 -23.962498 -10.821869 26.2929 45.37079 0.03833 4 2 1 4 2 0 1.998909 100.117149 29.152646 104.275 45.44792 0.60051 4 2 1 2 2 3 1.984456 284.288157 36.240771 286.589 45.68073 8.96785 4 1 1 2 2 3 1.984456 284.259843 36.375330 286.578 45.79765 4.45774 4 2 1 4 0 4 1.970469 143.847765 27.603495 146.472 46.02356 1.15161 2 1 1 4 0 4 1.970469 143.798523 27.705343 146.443 46.14145 0.57226 2 2 1 4 2 -2 1.955421 240.714345 39.165494 243.88 46.39834 6.26911 4 1 1 4 2 -2 1.955421 240.664892 39.310374 243.854 46.51731 3.11578 4 2 1 2 0 -6 1.943984 -2.660195 17.753421 17.9516 46.68745 0.01675 2 1 1 2 0 -6 1.943984 -2.745973 17.817958 18.0283 46.80725 0.00840 2 2 1 0 2 4 1.937436 35.104871 -8.534398 36.1274 46.85464 0.13456 4 1 1 0 0 6 1.936825 -61.657426 -41.811085 74.497 46.87031 0.28586 2 1 1 4 2 1 1.935791 -174.826363 -39.412663 179.214 46.89685 3.30434 4 1 1 0 2 4 1.937436 35.172261 -8.565032 36.2001 46.97492 0.06716 4 2 1 0 0 6 1.936825 -61.532554 -41.964022 74.4798 46.99064 0.14203 2 2 1 4 2 1 1.935791 -174.747136 -39.557834 179.169 47.01726 1.64176 4 2 1 5 1 -4 1.926418 72.400027 0.777238 72.4042 47.13879 0.53309 4 1 1 5 1 -4 1.926418 72.403759 0.780584 72.408 47.25989 0.26503 4 2 1 2 2 -4 1.911697 -394.520628 -44.552069 397.028 47.52403 15.73624 4 1 1 2 2 -4 1.911697 -394.552893 -44.718259 397.079 47.64624 7.82440 4 2 1 6 0 2 1.865206 252.703944 24.336218 253.873 48.78458 3.03138 2 1 1 6 0 2 1.865206 252.766316 24.427549 253.944 48.91046 1.50768 2 2 1 4 2 -3 1.858971 -88.453109 -5.775125 88.6414 48.95895 0.73314 4 1 1 4 2 -3 1.858971 -88.478275 -5.797056 88.668 49.08533 0.36465 4 2 1 6 0 -4 1.845344 59.645900 -9.529906 60.4024 49.34449 0.16720 2 1 1 6 0 -4 1.845344 59.745221 -9.563813 60.5059 49.47201 0.08340 2 2 1 1 1 -6 1.837476 -5.625825 -8.927170 10.552 49.57001 0.01010 4 1 1 1 1 -6 1.837476 -5.603954 -8.959801 10.568 49.69819 0.00504 4 2 1 5 1 3 1.831948 22.220012 -14.685380 26.6344 49.72972 0.06388 4 1 1 4 2 2 1.831071 296.116086 29.438255 297.576 49.75516 7.96477 4 1 1 5 1 3 1.831948 22.312586 -14.738485 26.7409 49.85837 0.03201 4 2 1 4 2 2 1.831071 296.155218 29.548455 297.626 49.88389 3.96036 4 2 1 2 2 4 1.795021 100.791115 31.561363 105.617 50.82466 0.95591 4 1 1 2 2 4 1.795021 100.718870 31.677313 105.583 50.95655 0.47484 4 2 1 4 0 -6 1.785067 -18.300367 -12.524937 22.1761 51.12842 0.02079 2 1 1 3 1 5 1.784280 -279.315795 -57.696448 285.213 51.15262 6.86951 4 1 1 4 0 -6 1.785067 -18.240244 -12.570603 22.1523 51.26121 0.01031 2 2 1 3 1 5 1.784280 -279.215425 -57.909275 285.157 51.28549 3.41320 4 2 1 2 0 6 1.768578 -527.554433 -68.512211 531.985 51.64005 11.69431 2 1 1 3 1 -6 1.768300 -49.489257 -2.994734 49.5798 51.64874 0.20307 4 1 1 2 0 6 1.768578 -527.581175 -68.767227 532.044 51.77437 5.81396 2 2 1 3 1 -6 1.768300 -49.503561 -3.006149 49.5948 51.78309 0.10100 4 2 1 1 1 6 1.757563 -180.979634 -31.193181 183.648 51.98779 2.74498 4 1 1 5 1 -5 1.755118 334.315761 45.355226 337.378 52.06565 9.23253 4 1 1 1 1 6 1.757563 -180.956968 -31.308658 183.645 52.12315 1.36435 4 2 1 5 1 -5 1.755118 334.319769 45.523865 337.405 52.20124 4.58972 4 2 1 4 2 -4 1.735465 252.131273 18.824797 252.833 52.70033 5.04391 4 1 1 0 2 5 1.732786 -14.394547 3.403762 14.7915 52.78810 0.01720 4 1 1 4 2 -4 1.735465 252.194626 18.895986 252.902 52.83783 2.50839 4 2 1 0 2 5 1.732786 -14.438336 3.415865 14.8369 52.92587 0.00860 4 2 1 2 2 -5 1.725982 89.701392 21.828098 92.319 53.01240 0.66350 4 1 1 2 2 -5 1.725982 89.640351 21.908371 92.2788 53.15085 0.32950 4 2 1 1 3 0 1.716914 -293.615868 -47.795288 297.481 53.31443 6.80077 4 1 1 1 3 0 1.716914 -293.580462 -47.972359 297.474 53.45379 3.38008 4 2 1 7 1 -1 1.710596 147.518371 -2.494441 147.539 53.52701 1.65776 4 1 1 7 1 -1 1.710596 147.611020 -2.501947 147.632 53.66702 0.82500 4 2 1 1 3 -1 1.704129 54.380627 1.555122 54.4029 53.74643 0.22331 4 1 1 4 2 3 1.703841 -29.990307 -5.557918 30.501 53.75625 0.07016 4 1 1 1 3 -1 1.704129 54.423806 1.561479 54.4462 53.88711 0.11117 4 2 1 4 2 3 1.703841 -29.997796 -5.578549 30.5121 53.89696 0.03490 4 2 1 7 1 -2 1.695418 -35.395104 -5.680704 35.8481 54.04497 0.09575 4 1 1 1 3 1 1.692881 -152.410413 -35.053564 156.39 54.13258 1.81552 4 1 1 7 1 -2 1.695418 -35.373298 -5.701649 35.8299 54.18656 0.04754 4 2 1 7 1 0 1.689317 160.396275 29.728176 163.128 54.25614 1.96512 4 1 1 1 3 1 1.692881 -152.347623 -35.182755 156.357 54.27443 0.90200 4 2 1 7 1 0 1.689317 160.351693 29.838022 163.104 54.39837 0.97644 4 2 1 5 1 4 1.663706 125.274276 27.023789 128.156 55.16176 1.16805 4 1 1 5 1 4 1.663706 125.227822 27.123461 128.132 55.30677 0.58033 4 2 1 1 3 -2 1.656880 -0.368708 -15.535431 15.5398 55.40850 0.01700 4 1 1 1 3 -2 1.656880 -0.295379 -15.591917 15.5947 55.55428 0.00851 4 2 1 7 1 -3 1.646552 -437.542374 -64.314702 442.244 55.78628 13.55829 4 1 1 7 1 -3 1.646552 -437.517142 -64.553481 442.254 55.93323 6.73910 4 2 1 6 2 -1 1.639928 2.327463 -5.171087 5.67073 56.03141 0.00221 4 1 1 1 3 2 1.636385 5.181009 16.525187 17.3183 56.16347 0.02048 4 1 1 6 2 -1 1.639928 2.339529 -5.189943 5.69288 56.17912 0.00111 4 2 1 7 1 1 1.635428 -144.304292 -16.974240 145.299 56.19924 1.43927 4 1 1 1 3 2 1.636385 5.112407 16.585362 17.3554 56.31159 0.01022 4 2 1 7 1 1 1.635428 -144.320751 -17.037618 145.323 56.34747 0.71558 4 2 1 6 2 0 1.626063 -69.523916 -17.604484 71.7181 56.55191 0.34571 4 1 1 6 2 0 1.626063 -69.456196 -17.669109 71.6684 56.70124 0.17159 4 2 1 6 2 -2 1.621624 96.501236 14.906017 97.6457 56.72072 0.63655 4 1 1 2 2 5 1.618828 -146.415176 -30.074337 149.472 56.82757 1.48523 4 1 1 6 2 -2 1.621624 96.520677 14.961474 97.6734 56.87058 0.31656 4 2 1 2 2 5 1.618828 -146.350770 -30.185252 149.431 56.97777 0.73779 4 2 1 4 2 -5 1.602340 396.232670 55.249351 400.066 57.46646 10.37415 4 1 1 1 1 -7 1.600977 -516.206960 -68.525033 520.735 57.51997 17.53921 4 1 1 3 3 0 1.600443 108.223884 14.555852 109.198 57.54095 0.77064 4 1 1 3 3 -1 1.599381 -175.881769 -12.098401 176.297 57.58271 2.00539 4 1 1 4 2 -5 1.602340 396.222415 55.454737 400.084 57.61867 5.15664 4 2 1 1 1 -7 1.600977 -516.226167 -68.780149 520.788 57.67234 8.71911 4 2 1 3 3 0 1.600443 108.234330 14.610069 109.216 57.69339 0.38315 4 2 1 3 3 -1 1.599381 -175.929573 -12.144360 176.348 57.73529 0.99729 4 2 1 5 1 -6 1.591910 -104.239794 -23.986995 106.964 57.87848 0.72972 4 1 1 5 1 -6 1.591910 -104.197815 -24.075423 106.943 58.03198 0.36254 4 2 1 1 3 -3 1.583131 -121.659308 -11.086908 122.163 58.23015 0.93892 4 1 1 6 2 1 1.582364 -328.917955 -46.890966 332.244 58.26109 6.93651 4 1 1 1 3 -3 1.583131 -121.710607 -11.128765 122.218 58.38477 0.46708 4 2 1 6 2 1 1.582364 -328.916340 -47.065280 332.267 58.41581 3.44807 4 2 1 8 0 -2 1.576675 265.520106 27.461542 266.936 58.49162 2.21896 2 1 1 3 1 6 1.576330 -61.966362 -16.433717 64.1085 58.50569 0.25583 4 1 1 6 2 -3 1.574211 -204.877951 -46.033723 209.986 58.59207 2.73569 4 1 1 6 0 4 1.573597 431.277949 70.787059 437.049 58.61719 5.91966 2 1 1 8 0 -2 1.576675 265.556887 27.564423 266.984 58.64707 1.10326 2 2 1 3 1 6 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33.016258 170.691 113.45940 0.89672 4 1 1 12 0 -8 0.922672 242.720576 38.525738 245.759 113.62333 0.46571 2 2 1 10 2 -9 0.920271 36.099467 4.450846 36.3728 113.65613 0.04082 4 1 1 2 4 -9 0.922226 88.248582 30.932140 93.5126 113.70806 0.13500 4 2 1 11 1 -9 0.919212 121.260167 22.445156 123.32 113.85823 0.47049 4 1 1 1 5 -6 0.919113 148.302281 25.866191 150.541 113.87718 0.70130 4 1 1 8 2 8 0.921306 167.495560 33.139183 170.742 113.88357 0.45111 4 2 1 2 2 -12 0.918738 124.927729 22.849971 127 113.94920 0.49959 4 1 1 5 5 3 0.918419 -38.889535 -15.788060 41.9721 114.01036 0.05461 4 1 1 6 4 -8 0.918352 -130.017224 -29.907475 133.413 114.02324 0.55186 4 1 1 10 2 -9 0.920271 36.127069 4.467718 36.4023 114.08189 0.02056 4 2 1 11 3 2 0.917880 180.903728 45.214200 186.468 114.11405 1.07936 4 1 1 11 1 -9 0.919212 121.283393 22.528853 123.358 114.28565 0.23673 4 2 1 1 5 -6 0.919113 148.320276 25.962730 150.575 114.30476 0.35281 4 2 1 2 2 -12 0.918738 124.934982 22.935127 127.023 114.37737 0.25132 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