# X Y Z CHARGE MIN DIST ATOMIC VOL -------------------------------------------------------------------------------- 1 8.315576 1.600332 0.000000 10.062917 1.248622 32.451579 2 2.771856 1.600332 0.000000 10.083810 1.248623 32.594487 3 5.543720 1.600332 0.000000 10.041333 1.248621 32.279358 4 9.701508 4.000837 0.000000 10.033993 1.248619 32.271418 5 4.157788 4.000837 0.000000 10.075438 1.248621 32.549905 6 6.929652 4.000837 0.000000 9.997620 1.248618 31.957511 7 11.087436 6.401334 0.000000 10.028117 1.248621 32.014307 8 5.543716 6.401334 0.000000 10.028832 1.248622 32.196300 9 8.315580 6.401334 0.000000 9.996597 1.248619 31.923311 10 0.000000 0.000000 2.263219 9.896213 1.241849 14.927714 11 2.771856 0.000000 2.263219 9.977122 1.241848 15.229408 12 5.543720 0.000000 2.263219 9.987046 1.241850 15.277654 13 9.701504 2.400498 2.263219 9.944073 1.241848 15.102379 14 4.157784 2.400498 2.263219 9.889302 1.241847 14.908782 15 6.929648 2.400498 2.263219 9.954374 1.241849 15.146961 16 11.087436 4.801002 2.263219 9.954229 1.241850 15.148793 17 5.543716 4.801002 2.263219 9.987895 1.241849 15.275211 18 8.315580 4.801002 2.263219 10.003385 1.241852 15.332619 19 1.386036 0.800007 4.571954 10.019946 1.249667 15.551255 20 4.159006 0.797905 4.575427 9.996183 1.246750 15.479190 21 6.929386 0.800879 4.574691 9.977664 1.247269 15.409569 22 2.770571 3.202284 4.575554 10.029676 1.246762 15.604998 23 5.545940 3.201412 4.576249 9.970666 1.244810 15.386362 24 8.316354 3.202946 4.575870 9.940459 1.255773 15.262997 25 4.158441 5.600830 4.573070 10.011160 1.248514 15.526826 26 6.931968 5.600210 4.575533 9.973670 1.256221 15.392469 27 9.700173 5.599966 4.576291 9.926330 1.246888 15.213529 28 8.317173 1.601844 6.918016 10.202184 1.258910 16.363506 29 2.776093 1.601491 6.911784 10.147600 1.252784 16.172963 30 5.540760 1.602535 6.922647 10.167113 1.253754 16.265181 31 9.705678 3.998885 6.929216 10.158539 1.256213 16.243806 32 4.159031 3.997459 6.918395 10.146032 1.254540 16.179070 33 6.927981 3.998993 6.926858 10.174676 1.258193 16.344574 34 11.087195 6.400312 6.917847 10.208412 1.256537 16.389156 35 5.545978 6.400859 6.917932 10.176004 1.259044 16.265792 36 8.316844 6.404460 6.928058 10.187183 1.255335 16.348238 37 0.000719 0.000065 9.010389 10.837062 1.049102 30.039865 38 2.760580 0.000418 9.013674 10.808531 1.048976 27.358214 39 5.570717 0.008174 9.014684 10.831298 1.046856 28.015954 40 9.699874 2.388025 9.015189 10.818602 1.046030 27.452264 41 4.155950 2.400087 9.039632 10.836567 0.922950 16.274342 42 6.947460 2.391957 9.013316 10.821350 1.036161 27.868161 43 11.094829 4.814282 9.015779 10.813636 1.039165 27.452875 44 5.543799 4.816802 9.013021 10.824811 1.034009 27.865718 45 8.315875 4.800952 9.010579 10.854985 1.048893 30.577294 46 4.081168 2.399885 10.539742 1.193179 0.483279 34.793062 -------------------------------------------------------------------------------- VACUUM CHARGE: 0.0042 VACUUM VOLUME: 271.0660 NUMBER OF ELECTRONS: 460.0000