# X Y Z CHARGE MIN DIST ATOMIC VOL -------------------------------------------------------------------------------- 1 7.467048 1.437033 0.000000 10.044150 1.095360 25.947195 2 2.489014 1.437033 0.000000 10.027776 1.097367 25.604785 3 4.978034 1.437033 0.000000 10.010901 1.098687 25.628691 4 8.711558 3.592588 0.000000 10.014325 1.081816 25.684236 5 3.733524 3.592588 0.000000 10.040724 1.098687 25.923290 6 6.222545 3.592588 0.000000 10.018181 1.094915 25.620957 7 9.956065 5.748137 0.000000 10.024562 1.099567 25.693376 8 4.978031 5.748137 0.000000 10.016521 1.095360 25.787591 9 7.467052 5.748137 0.000000 10.043072 1.081816 25.960554 10 0.000000 0.000000 2.032264 9.944213 1.073301 10.683601 11 2.489014 0.000000 2.032264 9.976701 1.073770 10.806644 12 4.978034 0.000000 2.032264 9.981433 1.075519 10.824221 13 8.711555 2.155549 2.032264 9.995430 1.075121 10.878360 14 3.733520 2.155549 2.032264 9.953529 1.089381 10.709616 15 6.222541 2.155549 2.032264 9.993605 1.073752 10.872735 16 9.956065 4.311104 2.032264 9.992773 1.075519 10.868517 17 4.978031 4.311104 2.032264 9.973822 1.073752 10.791879 18 7.467052 4.311104 2.032264 9.949548 1.079115 10.696257 19 1.240654 0.714378 4.049592 9.994743 1.079308 10.819300 20 3.734304 0.716499 4.042608 9.972987 1.085423 10.726491 21 6.227660 0.714449 4.049270 10.020237 1.071458 10.918437 22 2.488103 2.873263 4.042024 10.011063 1.086319 10.874142 23 4.979603 2.873367 4.042547 9.986654 1.078033 10.778520 24 7.467784 2.875093 4.046251 9.978973 1.080823 10.765161 25 3.733617 5.032640 4.048848 9.979390 1.072400 10.758130 26 6.224942 5.027344 4.045043 10.016447 1.079650 10.910000 27 8.710502 5.027674 4.045285 9.992946 1.083580 10.816487 28 7.468056 1.438171 6.071410 10.005268 1.098884 11.026011 29 2.496439 1.441333 6.055689 10.043913 1.075875 11.107571 30 4.973465 1.441533 6.054843 10.031538 1.067399 11.063275 31 8.716983 3.591417 6.066337 9.984699 1.081946 10.930390 32 3.734536 3.586477 6.054139 10.005026 1.066563 10.957810 33 6.220047 3.591016 6.065753 10.012920 1.091331 11.041479 34 9.955979 5.748363 6.071591 10.006577 1.081354 11.024605 35 4.979547 5.748085 6.070282 9.982644 1.097845 10.936014 36 7.468926 5.752638 6.065150 10.010314 1.080804 11.033745 37 0.001505 0.001339 8.137128 10.990077 1.117608 25.653299 38 2.489096 0.000052 8.139322 10.994689 1.104627 23.375959 39 4.980917 0.000892 8.141999 10.966105 1.104743 23.066595 40 8.711189 2.156402 8.140792 10.967907 1.104943 23.108781 41 3.734797 2.157166 8.125111 10.955806 0.915778 13.669666 42 6.224557 2.156312 8.143388 10.986540 1.107112 23.009644 43 9.957428 4.314292 8.142704 10.993635 1.105218 23.340804 44 4.978751 4.313258 8.142583 10.959267 1.106159 22.802230 45 7.468747 4.313251 8.128915 10.978323 1.096326 25.517601 46 3.769381 2.182301 9.635249 1.166537 0.502764 30.918814 -------------------------------------------------------------------------------- VACUUM CHARGE: 0.0035 VACUUM VOLUME: 212.0317 NUMBER OF ELECTRONS: 460.0000