132 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 6.473900 0.000000 0.000000 }, { -2.157955 26.465468 0.000000 }, { 2.157955 13.232734 22.919767 }] Mg 5.758470 26.746664 14.295746 1.452508 Mg 3.600502 25.472616 15.528371 1.453840 Mg 1.442536 27.177124 16.015416 1.453266 Mg 0.715430 12.951538 8.624021 1.452508 Mg 2.873398 14.225586 7.391396 1.453840 Mg 5.031364 12.521078 6.904351 1.453266 H 5.578303 30.232166 13.819474 0.132733 H 3.802837 29.801837 12.213256 0.108629 H 2.358188 31.548558 11.337721 0.104311 H -0.223281 33.156335 13.767675 0.107452 H -0.763073 29.911007 10.226342 0.128600 H -0.943758 30.929663 8.776896 0.121417 H 0.677888 30.792704 9.560981 0.123830 H 3.420335 23.317401 12.747974 0.132788 H 1.644866 22.141540 13.923758 0.107776 H 0.200215 20.509944 12.848821 0.103871 H 4.092650 21.810457 10.241469 0.106611 H 3.552852 20.366236 14.822672 0.129845 H 3.372165 18.601651 14.665213 0.122680 H 4.993813 19.349168 14.391780 0.124778 H 1.262364 25.846838 19.272086 0.133009 H 5.960797 27.453027 19.702519 0.108870 H 4.516145 27.337902 21.652991 0.103805 H 1.934676 24.429612 21.830390 0.106833 H 1.394885 29.119160 20.790521 0.129139 H 1.214198 29.865090 22.397426 0.120783 H 2.835845 29.254531 21.886773 0.124316 H 0.895597 9.466036 9.100293 0.132733 H 2.671063 9.896365 10.706511 0.108629 H 4.115712 8.149644 11.582046 0.104311 H 6.697181 6.541867 9.152092 0.107452 H 7.236973 9.787195 12.693425 0.128600 H 7.417658 8.768539 14.142871 0.121417 H 5.796012 8.905498 13.358786 0.123830 H 3.053565 16.380801 10.171793 0.132788 H 4.829034 17.556662 8.996009 0.107776 H 6.273685 19.188258 10.070946 0.103871 H 2.381250 17.887745 12.678298 0.106611 H 2.921048 19.331966 8.097095 0.129845 H 3.101735 21.096551 8.254554 0.122680 H 1.480087 20.349034 8.527987 0.124778 H 5.211536 13.851364 3.647681 0.133009 H 0.513103 12.245175 3.217248 0.108870 H 1.957755 12.360300 1.266776 0.103805 H 4.539224 15.268590 1.089377 0.106833 H 5.079015 10.579042 2.129246 0.129139 H 5.259702 9.833112 0.522341 0.120783 H 3.638055 10.443671 1.032994 0.124316 C 3.231125 27.934434 14.052797 0.686540 C 2.292410 28.974130 13.549708 -0.228506 C 0.929136 29.097591 13.967535 0.330231 C 0.126115 30.121408 13.458029 -0.251909 C 0.620204 30.995562 12.497691 0.117185 C 1.953439 30.868131 12.068403 -0.178984 C 2.777501 29.872500 12.582264 -0.061158 C -0.255520 32.051534 11.950825 0.004711 C -0.739572 32.003103 10.635689 0.121954 C -0.604075 33.125371 12.761497 -0.199856 C -0.424682 30.844312 9.748464 -0.401567 C 1.073157 24.668330 14.621207 0.682552 C 0.134441 23.712795 13.972348 -0.231202 C 5.245068 24.012913 13.656514 0.333788 C 4.442045 23.059759 13.024616 -0.252521 C 4.936133 21.791005 12.747745 0.116191 C 6.269367 21.482947 13.072748 -0.179875 C 0.619530 22.425779 13.678059 -0.057372 C 4.060408 20.789419 12.106679 0.005859 C 3.576354 19.674694 12.806191 0.119949 C 3.711855 20.954564 10.771374 -0.197570 C 3.891243 19.485730 14.253345 -0.405029 C 5.389089 26.793640 17.165530 0.686072 C 4.450372 26.709480 18.317478 -0.230333 C 3.087098 26.285900 18.215485 0.331150 C 2.284075 26.215237 19.356889 -0.250960 C 2.778162 26.609837 20.594098 0.113528 C 4.111397 27.045326 20.698383 -0.177881 C 4.935461 27.098125 19.579211 -0.060321 C 1.902437 26.555451 21.782030 0.007319 C 1.418383 27.718608 22.397655 0.121178 C 1.553881 25.316470 22.306663 -0.199816 C 1.733275 29.066362 21.837725 -0.401791 C 3.242775 11.763768 8.866970 0.686540 C 4.181490 10.724072 9.370059 -0.228506 C 5.544764 10.600611 8.952232 0.330231 C 6.347785 9.576794 9.461738 -0.251909 C 5.853696 8.702640 10.422076 0.117185 C 4.520461 8.830071 10.851364 -0.178985 C 3.696399 9.825702 10.337503 -0.061158 C 6.729420 7.646668 10.968942 0.004711 C 7.213472 7.695099 12.284078 0.121954 C 7.077975 6.572831 10.158270 -0.199856 C 6.898582 8.853890 13.171303 -0.401567 C 5.400743 15.029872 8.298560 0.682552 C 6.339459 15.985407 8.947419 -0.231202 C 1.228832 15.685289 9.263253 0.333788 C 2.031855 16.638443 9.895151 -0.252521 C 1.537767 17.907197 10.172022 0.116191 C 0.204533 18.215255 9.847019 -0.179875 C 5.854370 17.272423 9.241708 -0.057372 C 2.413492 18.908783 10.813088 0.005859 C 2.897546 20.023508 10.113576 0.119949 C 2.762045 18.743638 12.148393 -0.197570 C 2.582657 20.212472 8.666422 -0.405029 C 1.084811 12.904562 5.754237 0.686072 C 2.023528 12.988722 4.602289 -0.230333 C 3.386802 13.412302 4.704282 0.331150 C 4.189825 13.482965 3.562878 -0.250960 C 3.695738 13.088365 2.325669 0.113528 C 2.362503 12.652876 2.221384 -0.177881 C 1.538439 12.600077 3.340556 -0.060321 C 4.571463 13.142751 1.137737 0.007319 C 5.055517 11.979594 0.522112 0.121178 C 4.920019 14.381732 0.613104 -0.199815 C 4.740625 10.631840 1.082042 -0.401791 O 4.430610 27.911409 13.614112 -0.653180 O 2.870139 27.093626 14.902203 -0.778532 O 0.328228 28.280205 14.907475 -0.787122 O 2.272640 24.299931 14.860489 -0.652021 O 0.712172 25.824342 14.924665 -0.775166 O 4.644161 25.235618 13.894421 -0.788580 O 6.588573 27.185064 17.364932 -0.652366 O 5.028105 26.478436 16.012666 -0.778313 O 2.486192 25.880581 17.037638 -0.787964 O 2.043290 11.786793 9.305655 -0.653180 O 3.603761 12.604576 8.017564 -0.778532 O 6.145672 11.417997 8.012292 -0.787122 O 4.201260 15.398271 8.059278 -0.652021 O 5.761728 13.873860 7.995102 -0.775166 O 1.829739 14.462584 9.025346 -0.788580 O -0.114673 12.513138 5.554835 -0.652366 O 1.445795 13.219766 6.907101 -0.778313 O 3.987708 13.817621 5.882129 -0.787964 The following XYZ coordinates are in angstroms. Other properties are in atomic units. The sperically averaged electron density of each atom fit to a function of the form exp(a - br) eigen_1, eigen_2 and eigen_3 are the three eigenvalues of traceless quadrupole moment tensor atom number atomic symbol X Y Z net charge C6 coefficient C8 coefficient C10 coefficient fluctuating dipole atomic polarizability isotropic forcefield polarizability a b squared Pearson coefficient wp_QDO m_QDO q_QDO dipole_x dipole_y dipole_z dipole Qxy Qxz Qyz Q(x^2-y^2) Q(3z^2 - R^2) eigen_1 eigen_2 eigen_3 static polarizability alpha(xx) alpha(xy) alpha(xz) alpha(yy) alpha(yz) alpha(zz) atomic spin moment 1 Mg 5.758470 26.746664 14.295746 1.452508 22.330845 0.29383686E+03 0.63330463E+04 9.046902 7.445016 -0.932619 1.872658 0.999676 16.942101 48.344635 0.401738 0.707386 -0.921944 0.026626 0.010874 -0.050104 0.057772 -0.004708 -0.064629 0.002428 0.020697 0.243573 -0.060940 -0.049971 0.110911 11.987114 15.373544 -0.617387 0.813345 13.372709 -0.988094 7.215090 0.000000 2 Mg 3.600502 25.472616 15.528371 1.453840 22.251074 0.29259374E+03 0.62992894E+04 9.025344 7.429015 -0.931875 1.873472 0.999677 16.911250 48.222861 0.402208 0.707341 -0.922000 0.027139 -0.048323 0.015505 0.057550 -0.052778 0.036326 -0.058391 -0.075560 -0.048552 -0.060345 -0.049873 0.110218 11.955156 15.330332 1.012454 0.127944 9.586405 3.150010 10.948730 0.000000 3 Mg 1.442536 27.177124 16.015416 1.453266 22.293460 0.29323761E+03 0.63164776E+04 9.034885 7.435859 -0.930900 1.873244 0.999686 16.927746 48.279019 0.402140 0.707089 -0.922103 0.026974 0.037838 0.034468 0.057856 0.058176 0.028291 0.056069 -0.079525 -0.060970 -0.060414 -0.050304 0.110718 11.969584 15.350705 -0.395921 -0.940921 7.887782 -2.168107 12.670264 0.000000 4 Mg 0.715430 12.951538 8.624021 1.452508 22.330845 0.29383686E+03 0.63330463E+04 9.046902 7.445016 -0.932619 1.872658 0.999676 16.942101 48.344635 0.401738 0.707386 -0.921944 -0.026626 -0.010874 0.050104 0.057772 -0.004708 -0.064629 0.002428 0.020697 0.243573 -0.060940 -0.049971 0.110911 11.987115 15.373545 -0.617387 0.813345 13.372709 -0.988094 7.215090 0.000000 5 Mg 2.873398 14.225586 7.391396 1.453840 22.251075 0.29259376E+03 0.62992900E+04 9.025344 7.429015 -0.931875 1.873472 0.999677 16.911251 48.222864 0.402208 0.707341 -0.922000 -0.027139 0.048323 -0.015505 0.057550 -0.052778 0.036326 -0.058391 -0.075560 -0.048552 -0.060345 -0.049873 0.110218 11.955156 15.330333 1.012454 0.127944 9.586405 3.150010 10.948730 0.000000 6 Mg 5.031364 12.521078 6.904351 1.453266 22.293459 0.29323760E+03 0.63164773E+04 9.034884 7.435859 -0.930900 1.873244 0.999686 16.927746 48.279018 0.402140 0.707089 -0.922103 -0.026974 -0.037838 -0.034468 0.057856 0.058176 0.028291 0.056069 -0.079525 -0.060970 -0.060414 -0.050304 0.110718 11.969583 15.350705 -0.395921 -0.940921 7.887782 -2.168107 12.670263 0.000000 7 H 5.578303 30.232166 13.819474 0.132733 1.913737 0.16341435E+02 0.18992153E+03 2.458947 2.291276 -1.560487 2.112530 0.991072 4.177989 12.325417 0.437448 1.204747 -0.726796 -0.040128 0.000284 0.019153 0.044465 -0.007202 -0.013064 -0.009505 0.021702 -0.001581 -0.021728 0.002102 0.019625 2.628910 3.583732 0.008336 -0.316700 2.298524 -0.308477 2.004472 0.000000 8 H 3.802837 29.801837 12.213256 0.108629 1.727550 0.13765162E+02 0.15455980E+03 2.345580 2.133335 -1.558813 2.110696 0.991031 4.356326 12.984358 0.439970 1.239847 -0.715544 0.046975 -0.000908 -0.020512 0.051266 0.000073 -0.013603 -0.007653 0.017593 -0.004829 -0.016035 -0.003388 0.019423 2.547214 3.666363 -0.014109 -0.398017 2.045707 -0.278669 1.929571 0.000000 9 H 2.358188 31.548558 11.337721 0.104311 1.601160 0.12842999E+02 0.14198120E+03 2.242847 2.072477 -1.467887 2.146368 0.993591 4.311212 12.825225 0.441771 1.254135 -0.712220 0.018622 0.027098 -0.028716 0.043654 -0.004701 -0.007516 -0.016226 0.005436 -0.006732 -0.021160 0.006430 0.014730 2.439186 2.352967 0.450942 -0.366331 2.694761 -0.848240 2.269832 0.000000 10 H -0.223281 33.156335 13.767675 0.107452 1.890091 0.16728263E+02 0.19282580E+03 2.320002 2.232821 -1.381713 2.182222 0.996151 3.985630 11.183782 0.475449 1.117605 -0.751060 0.015939 -0.002007 0.038585 0.041796 -0.008942 0.010705 0.002103 -0.002078 0.035670 -0.018046 0.001158 0.016888 2.330403 2.087029 -0.161517 0.408462 2.191188 -0.211637 2.712992 -0.000000 11 H -0.763073 29.911007 10.226342 0.128600 1.755786 0.15141592E+02 0.17019163E+03 2.207896 2.115629 -1.203027 2.255740 0.998842 3.872328 10.719449 0.491588 1.108507 -0.752818 -0.014144 -0.019818 0.018154 0.030371 0.004014 -0.006656 -0.004446 -0.011412 -0.005834 -0.010146 -0.001121 0.011267 2.300061 1.967689 0.368110 -0.198342 2.907739 -0.509009 2.024755 -0.000000 12 H -0.943758 30.929663 8.776896 0.121417 1.670138 0.13988624E+02 0.15274733E+03 2.051785 1.968228 -1.173915 2.260615 0.999152 3.741343 9.907853 0.540133 1.038501 -0.772221 -0.015358 0.006583 -0.020899 0.026758 -0.002505 0.005015 0.002231 -0.002219 0.015221 -0.007610 0.000131 0.007479 2.037935 1.870079 -0.064825 0.384797 1.763013 -0.053515 2.480715 -0.000001 13 H 0.677888 30.792704 9.560981 0.123830 1.799168 0.15676153E+02 0.17702586E+03 2.196145 2.112647 -1.252656 2.216322 0.998898 3.962702 10.852634 0.507999 1.067691 -0.762956 0.030543 0.008014 -0.001689 0.031622 0.002695 -0.006284 0.003003 0.012708 -0.028751 -0.012545 -0.000583 0.013127 2.237351 3.084732 -0.131984 -0.168932 1.776040 0.002147 1.851282 -0.000000 14 H 3.420335 23.317401 12.747974 0.132788 1.922209 0.16430753E+02 0.19124039E+03 2.467003 2.298103 -1.561169 2.111330 0.991037 4.187660 12.367333 0.436587 1.205349 -0.726628 -0.039905 0.016408 -0.009668 0.044217 -0.007906 0.012732 0.000313 0.006119 -0.048705 -0.021636 0.001837 0.019799 2.638229 3.598297 -0.279919 0.151847 2.352906 0.283162 1.963485 0.000000 15 H 1.644866 22.141540 13.923758 0.107776 1.733280 0.13817479E+02 0.15530957E+03 2.352083 2.138379 -1.562385 2.109032 0.991012 4.362215 13.012848 0.439102 1.241000 -0.715308 0.047596 -0.017232 0.011434 0.051894 -0.011866 0.006500 0.001035 0.005851 -0.037966 -0.015631 -0.003566 0.019198 2.555066 3.680402 -0.339560 0.212304 2.205547 0.190286 1.779249 0.000000 16 H 0.200215 20.509944 12.848821 0.103871 1.599422 0.12827171E+02 0.14175560E+03 2.240901 2.071012 -1.466479 2.147162 0.993602 4.308846 12.813857 0.442009 1.253908 -0.712287 0.019317 -0.038661 -0.009156 0.044177 -0.003693 0.008268 0.008422 -0.008337 -0.047498 -0.021376 0.006734 0.014642 2.436763 2.350977 -0.541536 -0.206890 3.106759 0.607071 1.852554 0.000000 17 H 4.092650 21.810457 10.241469 0.106611 1.894075 0.16768990E+02 0.19338682E+03 2.321705 2.234246 -1.376061 2.183684 0.996227 3.990821 11.196086 0.475773 1.116314 -0.751378 0.015779 0.034892 -0.017885 0.042265 0.013880 0.002410 -0.008168 -0.012671 0.003280 -0.018082 0.001231 0.016851 2.332162 2.088330 0.435246 -0.064619 2.768451 -0.120539 2.139704 0.000000 18 H 3.552852 20.366236 14.822672 0.129845 1.753791 0.15123018E+02 0.16995312E+03 2.207425 2.115298 -1.205239 2.255079 0.998875 3.869410 10.715052 0.491224 1.109522 -0.752546 -0.013899 0.025402 0.007672 0.029955 -0.007837 -0.000200 0.005923 -0.008511 0.002158 -0.010144 -0.001082 0.011226 2.299524 1.967420 -0.355431 -0.219388 2.685282 0.636387 2.245871 -0.000000 19 H 3.372165 18.601651 14.665213 0.122680 1.664196 0.13928403E+02 0.15194268E+03 2.048014 1.964901 -1.167875 2.263421 0.999126 3.733654 9.886297 0.540152 1.039468 -0.771956 -0.014839 -0.020846 0.004309 0.025948 0.005702 -0.000621 -0.003912 -0.005253 0.006803 -0.007693 0.000030 0.007663 2.034160 1.866739 0.364284 -0.135729 2.342897 -0.283018 1.892844 -0.000001 20 H 4.993813 19.349168 14.391780 0.124778 1.791200 0.15591374E+02 0.17584945E+03 2.191046 2.108116 -1.258710 2.215339 0.998945 3.952512 10.821910 0.508059 1.068897 -0.762656 0.030171 -0.005601 -0.006137 0.031295 -0.006741 0.000883 0.002004 0.021145 -0.001977 -0.012604 -0.000270 0.012874 2.231988 3.075783 -0.080098 0.197899 1.827038 -0.033524 1.793144 -0.000000 21 H 1.262364 25.846838 19.272086 0.133009 1.919329 0.16401633E+02 0.19084073E+03 2.466350 2.297537 -1.560842 2.112275 0.991011 4.183020 12.356721 0.436167 1.206895 -0.726305 -0.039943 -0.016657 -0.009240 0.044252 0.014831 0.000387 0.009166 0.022633 -0.000028 -0.021701 0.001963 0.019737 2.637488 3.597237 0.271372 0.166436 1.815241 0.027047 2.499987 0.000000 22 H 5.960797 27.453027 19.702519 0.108870 1.732225 0.13810512E+02 0.15524464E+03 2.353070 2.139313 -1.634410 2.078619 0.990818 4.362351 13.022841 0.438459 1.242711 -0.714910 0.046668 0.018585 0.009394 0.051104 0.011706 0.006983 0.006277 0.019479 0.000986 -0.015933 -0.003423 0.019356 2.556159 3.681888 0.353706 0.187922 1.721661 0.089494 2.264929 0.000000 23 H 4.516145 27.337902 21.652991 0.103805 1.605211 0.12882928E+02 0.14253844E+03 2.246818 2.075846 -1.476953 2.142475 0.993562 4.317616 12.851043 0.441348 1.254317 -0.712168 0.019127 0.011135 0.038012 0.043985 0.009080 -0.000582 0.007959 0.019850 0.036870 -0.021338 0.006614 0.014724 2.443835 2.357408 0.092064 0.575434 1.643781 0.240737 3.330316 0.000000 24 H 1.934676 24.429612 21.830390 0.106833 1.889029 0.16715429E+02 0.19262466E+03 2.318166 2.231186 -1.373119 2.185278 0.996193 3.985884 11.179872 0.475912 1.116825 -0.751254 0.015866 -0.032882 -0.020845 0.042041 -0.004877 -0.013176 0.006243 -0.016288 -0.007049 -0.018040 0.001097 0.016943 2.328539 2.085470 -0.272588 -0.343643 2.397273 0.331238 2.502875 -0.000000 25 H 1.394885 29.119160 20.790521 0.129139 1.758236 0.15168905E+02 0.17058755E+03 2.210605 2.118045 -1.196395 2.257659 0.998853 3.874129 10.729714 0.491095 1.109040 -0.752674 -0.014171 -0.006073 -0.025854 0.030102 0.003537 0.006771 -0.001561 -0.001251 0.025468 -0.010032 -0.001289 0.011321 2.303043 1.969891 -0.012276 0.418719 1.806645 -0.128055 3.132593 -0.000000 26 H 1.214198 29.865090 22.397426 0.120783 1.673486 0.14023903E+02 0.15323169E+03 2.054842 1.970980 -1.169037 2.261841 0.999114 3.744706 9.920536 0.539634 1.038788 -0.772154 -0.015410 0.014831 0.016445 0.026979 -0.003236 -0.004498 0.001730 -0.008835 -0.005686 -0.007410 -0.000132 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3.080948 0.211741 -0.029695 1.832308 0.031470 1.791068 -0.000000 49 C 3.231125 27.934434 14.052797 0.686540 24.554242 0.22785315E+03 0.46194566E+04 7.903873 5.408459 0.056914 2.093244 0.999726 21.333504 59.506244 0.627548 0.481419 -1.012617 0.041819 -0.061845 0.021535 0.077700 0.050260 0.025181 0.062083 -0.062712 0.110071 -0.078424 -0.027078 0.105503 10.951857 13.367005 -3.055861 0.123871 11.639325 -4.895792 7.849240 0.000000 50 C 2.292410 28.974130 13.549708 -0.228506 51.727575 0.54805122E+03 0.13528321E+05 11.811956 7.655245 0.024496 1.970475 0.999202 30.518472 87.252934 0.618807 0.400985 -1.084173 0.004263 0.043396 -0.037662 0.057618 -0.003183 0.000466 -0.014826 -0.044999 0.008438 -0.024145 -0.005395 0.029540 17.719677 20.490997 -5.910880 1.044585 20.299188 -9.381521 12.368846 -0.000000 51 C 0.929136 29.097591 13.967535 0.330231 36.672139 0.35932358E+03 0.80665713E+04 9.812105 6.462105 -0.037570 1.994305 0.999106 25.451194 71.843645 0.626050 0.435806 -1.050614 -0.044302 -0.032906 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10.910191 7.667079 0.042860 1.969056 0.999580 31.476401 92.933189 0.597832 0.414137 -1.065285 -0.003110 -0.017927 0.020366 0.027310 0.013354 -0.008231 -0.015265 -0.012249 0.020404 -0.018209 -0.008293 0.026501 14.947526 18.617371 -4.732989 0.625396 16.242681 -6.790395 9.982526 -0.000000 55 C 2.777501 29.872500 12.582264 -0.061158 43.300932 0.49099158E+03 0.11914005E+05 10.743387 7.392429 -0.056710 1.938707 0.999561 30.394748 89.122635 0.604771 0.417380 -1.062307 -0.037030 -0.011229 0.027121 0.047253 0.007680 -0.005061 0.022286 0.012463 0.009111 -0.027865 0.007250 0.020615 14.882147 16.462749 -3.705503 0.273040 17.329583 -7.969245 10.854111 -0.000000 56 C -0.255520 32.051534 11.950825 0.004711 42.579919 0.46335225E+03 0.11061013E+05 10.812438 7.271123 -0.310424 1.900907 0.998692 28.114973 81.270559 0.599652 0.427881 -1.057698 0.013563 -0.006869 0.027396 0.031332 -0.005193 -0.012225 -0.011105 0.002465 -0.068487 -0.030284 0.013081 0.017204 16.681772 13.650441 -10.223639 5.344272 23.778008 -6.845083 12.616866 -0.000000 57 C -0.739572 32.003103 10.635689 0.121954 34.496664 0.42312221E+03 0.98733141E+04 9.420169 6.994620 -0.067312 1.986450 0.999497 26.804959 76.592345 0.605362 0.433604 -1.054251 0.005047 -0.042767 -0.048097 0.064558 -0.003440 -0.019108 0.028805 -0.023427 -0.012723 -0.033778 -0.005507 0.039286 12.203817 9.729413 -6.251000 2.921825 16.820429 -2.422074 10.061609 0.000000 58 C -0.604075 33.125371 12.761497 -0.199856 40.775701 0.51886915E+03 0.12735615E+05 10.198740 7.503236 0.165119 2.001232 0.999860 31.490996 92.159723 0.613301 0.406884 -1.071601 -0.002493 -0.008891 -0.006151 0.011095 0.008596 -0.001672 0.004815 -0.004159 0.033558 -0.015148 0.002479 0.012668 13.721107 10.852082 -7.731118 2.940864 20.677427 -3.565843 9.633812 0.000000 59 C -0.424682 30.844312 9.748464 -0.401567 32.068527 0.53274004E+03 0.13108516E+05 8.355183 7.326919 0.242822 2.011023 0.999623 33.180252 95.924871 0.658733 0.377884 -1.096098 -0.013836 0.055259 0.034544 0.066621 0.003462 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0.18327502E+05 11.038815 8.178824 -0.161512 1.959943 0.998666 30.464261 83.808720 0.670281 0.353655 -1.139967 0.044304 -0.092652 0.016472 0.104012 -0.006512 -0.064272 -0.045322 -0.036783 0.187200 -0.087961 -0.016708 0.104669 14.999251 15.974101 -3.024441 0.826943 20.601881 4.353887 8.421772 0.000000 120 O 4.644161 25.235618 13.894421 -0.788580 52.621176 0.69843202E+03 0.17871427E+05 11.118679 8.017593 0.099831 2.033149 0.998442 30.696115 82.435026 0.693547 0.345140 -1.153707 -0.011700 -0.112926 -0.100513 0.151631 -0.071557 -0.005944 0.015981 -0.085212 -0.058788 -0.073625 -0.021915 0.095540 16.046830 12.970622 -4.565030 -2.523669 24.699969 8.040362 10.469898 0.000000 121 O 6.588573 27.185064 17.364932 -0.652366 39.943568 0.53807453E+03 0.12921876E+05 9.318744 7.113514 0.233822 2.121136 0.997117 28.062071 73.431489 0.723212 0.352661 -1.145477 -0.054233 -0.015684 0.036093 0.067007 -0.008482 0.032579 -0.024814 -0.000903 -0.241493 -0.092420 0.031960 0.060460 12.550575 20.805957 2.060536 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0.234333 2.121382 0.996995 28.052244 73.400694 0.723263 0.352705 -1.145431 0.054568 0.023669 0.032174 0.067624 -0.023945 -0.023778 -0.040150 0.111454 0.096397 -0.092545 0.031879 0.060666 12.545006 20.797770 0.911105 2.904357 9.559874 2.584440 7.277375 0.000000 128 O 5.761728 13.873860 7.995102 -0.775166 51.869518 0.70930603E+03 0.18327502E+05 11.038815 8.178824 -0.161512 1.959943 0.998666 30.464261 83.808720 0.670281 0.353655 -1.139967 -0.044304 0.092652 -0.016472 0.104012 -0.006512 -0.064272 -0.045322 -0.036783 0.187200 -0.087961 -0.016708 0.104669 14.999251 15.974101 -3.024441 0.826943 20.601880 4.353887 8.421772 0.000000 129 O 1.829739 14.462584 9.025346 -0.788580 52.621176 0.69843203E+03 0.17871427E+05 11.118679 8.017593 0.099830 2.033149 0.998442 30.696116 82.435027 0.693547 0.345140 -1.153707 0.011700 0.112926 0.100513 0.151631 -0.071557 -0.005944 0.015981 -0.085212 -0.058788 -0.073625 -0.021915 0.095540 16.046829 12.970622 -4.565031 -2.523669 24.699969 8.040362 10.469898 0.000000 130 O -0.114673 12.513138 5.554835 -0.652366 39.943568 0.53807453E+03 0.12921876E+05 9.318744 7.113514 0.233822 2.121136 0.997117 28.062071 73.431489 0.723212 0.352661 -1.145477 0.054233 0.015684 -0.036093 0.067007 -0.008482 0.032579 -0.024814 -0.000903 -0.241493 -0.092420 0.031960 0.060460 12.550575 20.805958 2.060536 -2.241971 5.611589 -0.303930 11.234179 0.000000 131 O 1.445795 13.219766 6.907101 -0.778313 52.042102 0.71222008E+03 0.18422917E+05 11.064259 8.196719 -0.165218 1.957957 0.998561 30.525348 84.041252 0.669368 0.353751 -1.139812 -0.043827 -0.060675 -0.070564 0.102867 -0.052564 0.036551 -0.010817 -0.133804 -0.101239 -0.087138 -0.018489 0.105626 15.036727 16.019831 2.233351 2.206396 7.712642 3.103495 21.377707 0.000000 132 O 3.987708 13.817621 5.882129 -0.787964 52.625516 0.69842006E+03 0.17871383E+05 11.120199 8.018315 0.093617 2.031484 0.998373 30.694201 82.435598 0.693400 0.345208 -1.153628 0.011353 0.030375 -0.148671 0.152167 0.030541 0.065021 0.023344 -0.017379 0.145827 -0.073692 -0.022146 0.095839 16.050125 12.972749 0.097310 5.218312 7.065557 2.141676 28.112070 0.000000 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is -0.000006 The total net atomic charge of the unit cell is 0.000004 Accuracy of reproducing the electrostatic potential in the unit cell: The inner radius (bohr) = 5.0000 The outer radius (bohr) = 12.0000 Valid grid points have density less than (e/(bohr^3)) = 0.0001 The number of valid grid points were= 553464 The rms potential error without charges in kcal/mol is= 1.64545 The rms potential error with partial charges in kcal/mol is= 0.58841 The RRMSE value at monopole order= 0.35760 The rms potential error with partial charges and cloud penetration in kcal/mol is= 0.58072 The RRMSE value at monopole order with cloud penetration is= 0.35292 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.27855 The RRMSE value at dipole order= 0.16929 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.26357 The RRMSE value at dipole order with cloud penetration= 0.16018 ****************************************************** The electron densities and ab initio electrostatic potential were computed in VASP using the PBE functional and projector augmented wave method. See the main text of the journal article for a description of computational details. The atomic charges, dipoles, and quadrupoles were computed with the DDEC6 method as described in (a) T. A. Manz and N. Gabaldon Limas, RSC Adv. 6 (2016) 47771-47801 DOI: 10.1039/c6ra04656h (b) N. Gabaldon Limas and T. A. Manz, RSC Adv. 8 (2018) 2678-2707 DOI: 10.1039/c7ra11829e. For each atom in the material, the electron cloud parameters were fit to the spherically averaged atom-in-material electron density using radial positions for which this density was between 10^-4 and 10^-2 electrons per cubic bohr. The polarizabilities, dispersion coefficients, and quantum Drude oscillator (QDO) parameters were fit using the MCLF method. The magnetic structure of the system was optimized in VASP from the default ferromagnetic initial guess using spin polarization. The atomic spin moments (ASMs) were computed on this optimized magnetic structure using the DDEC6 partition as inputs to the method of T. A. Manz and D. S. Sholl, J. Chem. Theory Comput. 7 (2011) 4146-4164 DOI: 10.1021/ct200539n. The RMSE and RRMSE were computed using a uniform grid with Ewald summation.