128 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 8.358700 0.000000 0.000000 }, { 0.000000 15.225300 0.000000 }, { 0.000000 0.000000 15.225300 }] Mg 3.092970 1.683461 -0.008374 1.357902 Mg 7.272320 13.541839 0.008374 1.357902 Mg 5.182645 7.621024 9.296111 1.357902 Mg 1.003295 7.604276 5.929189 1.357902 Mg 7.355405 5.929189 7.604276 1.357902 Mg 3.176055 9.296111 7.621024 1.357902 Mg 5.265730 -0.008374 1.683461 1.357902 Mg 1.086380 0.008374 13.541839 1.357902 Mg 0.000000 1.505934 1.505934 1.436107 Mg 0.000000 3.767957 3.767957 1.264288 Mg 4.179350 13.719366 13.719366 1.436107 Mg 4.179350 11.457343 11.457343 1.264289 Mg 2.089675 6.106716 9.118584 1.436107 Mg 2.089675 3.844693 11.380607 1.264289 Mg 6.269025 9.118584 6.106716 1.436107 Mg 6.269025 11.380607 3.844693 1.264289 H 7.712572 14.661964 2.020397 0.449939 H 4.527072 5.625748 2.848654 0.152076 H 3.533222 0.563336 13.204903 0.449939 H 0.347722 9.599552 12.376646 0.152076 H 1.443547 5.592253 7.049314 0.449939 H 6.616747 4.763996 13.238398 0.152076 H 5.622897 9.633047 8.175986 0.449939 H 2.437397 10.461304 1.986902 0.152076 H 2.735803 8.175986 9.633047 0.449939 H 5.921303 1.986902 10.461304 0.152076 H 6.915153 7.049314 5.592253 0.449939 H 1.741953 13.238398 4.763996 0.152076 H 0.646128 2.020397 14.661964 0.449939 H 3.831628 2.848654 5.625748 0.152076 H 4.825478 13.204903 0.563336 0.449939 H 8.010978 12.376646 9.599552 0.152076 C 2.294797 3.718323 2.060288 0.634965 C 3.840572 7.555555 5.075049 0.635652 C 3.215341 6.474254 4.283029 0.036947 C 2.561273 4.822918 3.007758 0.025618 C 3.649241 5.658940 3.241619 -0.210459 C 6.474147 11.506977 13.165012 0.634965 C 8.019922 7.669745 10.150251 0.635652 C 7.394691 8.751046 10.942271 0.036947 C 6.740623 10.402382 12.217542 0.025618 C 7.828591 9.566360 11.983681 -0.210459 C 4.384472 5.552362 11.330973 0.634965 C 5.930247 2.537601 15.168205 0.635652 C 5.305016 3.329621 14.086904 0.036947 C 4.650948 4.604892 12.435568 0.025618 C 5.738916 4.371031 13.271590 -0.210459 C 0.205122 9.672938 3.894327 0.634965 C 1.750897 12.687699 0.057095 0.635652 C 1.125666 11.895679 1.138396 0.036947 C 0.471598 10.620408 2.789732 0.025618 C 1.559566 10.854269 1.953710 -0.210459 C 8.153578 3.894327 9.672938 0.634965 C 6.607803 0.057095 12.687699 0.635652 C 7.233034 1.138396 11.895679 0.036947 C 7.887102 2.789732 10.620408 0.025618 C 6.799134 1.953710 10.854269 -0.210459 C 3.974228 11.330973 5.552362 0.634965 C 2.428453 15.168205 2.537601 0.635652 C 3.053684 14.086904 3.329621 0.036947 C 3.707752 12.435568 4.604892 0.025618 C 2.619784 13.271590 4.371031 -0.210459 C 6.063903 2.060288 3.718323 0.634965 C 4.518128 5.075049 7.555555 0.635652 C 5.143359 4.283029 6.474254 0.036947 C 5.797427 3.007758 4.822918 0.025618 C 4.709459 3.241619 5.658940 -0.210459 C 1.884553 13.165012 11.506977 0.634965 C 0.338778 10.150251 7.669745 0.635652 C 0.964009 10.942271 8.751046 0.036947 C 1.618077 12.217542 10.402382 0.025618 C 0.530109 11.983681 9.566360 -0.210459 N 1.943732 6.149803 4.632450 -0.258856 N 1.548616 5.140518 3.857939 -0.357131 N 6.123082 9.075497 10.592850 -0.258856 N 5.727966 10.084782 11.367361 -0.357131 N 4.033407 2.980200 13.762453 -0.258856 N 3.638291 3.754711 12.753168 -0.357131 N 8.212757 12.245100 1.462847 -0.258856 N 7.817641 11.470589 2.472132 -0.357131 N 0.145943 1.462847 12.245100 -0.258856 N 0.541059 2.472132 11.470589 -0.357131 N 4.325293 13.762453 2.980200 -0.258856 N 4.720409 12.753168 3.754711 -0.357131 N 6.414968 4.632450 6.149803 -0.258856 N 6.810084 3.857939 5.140518 -0.357131 N 2.235618 10.592850 9.075497 -0.258856 N 2.630734 11.367361 10.084782 -0.357131 O 3.107932 3.432087 1.164431 -0.583261 O 7.274911 15.021281 1.475788 -1.192238 O 1.177156 3.118141 2.230050 -0.731773 O 3.113031 8.004854 6.029371 -0.698101 O 4.996497 7.950195 4.827790 -0.611479 O 7.287282 11.793213 14.060869 -0.583261 O 3.095561 0.204019 13.749512 -1.192238 O 5.356506 12.107159 12.995250 -0.731773 O 7.292381 7.220446 9.195929 -0.698101 O 0.817147 7.275105 10.397510 -0.611479 O 5.197607 6.448219 11.044737 -0.583261 O 1.005886 6.136862 7.408631 -1.192238 O 3.266831 5.382600 10.730791 -0.731773 O 5.202706 1.583279 0.392204 -0.698101 O 7.086172 2.784860 0.337545 -0.611479 O 1.018257 8.777081 4.180563 -0.583261 O 5.185236 9.088438 7.816669 -1.192238 O 7.446181 9.842700 4.494509 -0.731773 O 1.023356 13.642021 14.833096 -0.698101 O 2.906822 12.440440 14.887755 -0.611479 O 7.340443 4.180563 8.777081 -0.583261 O 3.173464 7.816669 9.088438 -1.192238 O 0.912519 4.494509 9.842700 -0.731773 O 7.335344 14.833096 13.642021 -0.698100 O 5.451878 14.887755 12.440440 -0.611479 O 3.161093 11.044737 6.448219 -0.583261 O 7.352814 7.408631 6.136862 -1.192238 O 5.091869 10.730791 5.382600 -0.731773 O 3.155994 0.392204 1.583279 -0.698101 O 1.272528 0.337545 2.784860 -0.611479 O 5.250768 1.164431 3.432087 -0.583261 O 1.083789 1.475788 15.021281 -1.192238 O 7.181544 2.230050 3.118141 -0.731773 O 5.245669 6.029371 8.004854 -0.698101 O 3.362203 4.827790 7.950195 -0.611479 O 1.071418 14.060869 11.793213 -0.583261 O 5.263139 13.749512 0.204019 -1.192238 O 3.002194 12.995250 12.107159 -0.731773 O 1.066319 9.195929 7.220446 -0.698101 O 7.541553 10.397510 7.275105 -0.611479 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 3.092970 1.683461 -0.008374 1.357902 24.112831 0.37147310E+03 0.85583989E+04 9.667086 8.466672 -0.864509 1.815669 0.999067 20.506345 62.114468 0.367377 0.723651 -0.909353 -0.023309 -0.038573 0.020077 0.049338 -0.000962 0.026269 0.022016 0.002523 -0.093043 -0.049343 0.016149 0.033194 11.044985 11.156477 1.348689 -0.954646 10.707401 0.429249 11.271077 0.000002 2 Mg 7.272320 13.541839 0.008374 1.357902 24.112833 0.37147314E+03 0.85584002E+04 9.667086 8.466672 -0.864509 1.815669 0.999067 20.506346 62.114470 0.367377 0.723651 -0.909353 -0.023309 0.038573 -0.020077 0.049338 0.000962 -0.026269 0.022016 0.002523 -0.093043 -0.049343 0.016149 0.033194 11.044986 11.156477 -1.348690 0.954646 10.707402 0.429249 11.271078 0.000002 3 Mg 5.182645 7.621024 9.296111 1.357902 24.112833 0.37147314E+03 0.85584001E+04 9.667086 8.466672 -0.864509 1.815669 0.999067 20.506346 62.114471 0.367377 0.723651 -0.909353 -0.023309 -0.020077 -0.038573 0.049338 -0.026269 -0.000962 -0.022016 0.047783 0.042737 -0.049343 0.016149 0.033194 11.044986 11.156477 0.954646 1.348689 11.271078 -0.429250 10.707402 0.000002 4 Mg 1.003295 7.604276 5.929189 1.357902 24.112833 0.37147314E+03 0.85584000E+04 9.667086 8.466672 -0.864509 1.815669 0.999067 20.506346 62.114470 0.367377 0.723651 -0.909353 -0.023309 0.020077 0.038573 0.049338 0.026269 0.000962 -0.022016 0.047783 0.042737 -0.049343 0.016149 0.033194 11.044986 11.156477 -0.954646 -1.348689 11.271078 -0.429250 10.707402 0.000002 5 Mg 7.355405 5.929189 7.604276 1.357902 24.112835 0.37147318E+03 0.85584013E+04 9.667087 8.466672 -0.864509 1.815669 0.999067 20.506347 62.114474 0.367377 0.723651 -0.909353 0.023309 0.038573 0.020077 0.049338 -0.000962 -0.026269 -0.022016 0.002523 -0.093043 -0.049343 0.016149 0.033194 11.044986 11.156478 1.348690 0.954646 10.707403 -0.429250 11.271078 0.000002 6 Mg 3.176055 9.296111 7.621024 1.357902 24.112835 0.37147318E+03 0.85584012E+04 9.667087 8.466672 -0.864509 1.815669 0.999067 20.506347 62.114473 0.367377 0.723651 -0.909353 0.023309 -0.038573 -0.020077 0.049338 0.000962 0.026269 -0.022016 0.002523 -0.093043 -0.049343 0.016149 0.033194 11.044986 11.156478 -1.348690 -0.954646 10.707402 -0.429250 11.271078 0.000002 7 Mg 5.265730 -0.008374 1.683461 1.357902 24.112833 0.37147313E+03 0.85584000E+04 9.667087 8.466672 -0.864509 1.815669 0.999067 20.506346 62.114472 0.367377 0.723651 -0.909353 0.023309 0.020077 -0.038573 0.049338 -0.026269 0.000962 0.022016 0.047783 0.042737 -0.049343 0.016149 0.033194 11.044986 11.156478 0.954646 -1.348690 11.271078 0.429250 10.707402 0.000002 8 Mg 1.086380 0.008374 13.541839 1.357902 24.112833 0.37147313E+03 0.85584000E+04 9.667087 8.466672 -0.864509 1.815669 0.999067 20.506346 62.114472 0.367377 0.723651 -0.909353 0.023309 -0.020077 0.038573 0.049338 0.026269 -0.000962 0.022016 0.047783 0.042737 -0.049343 0.016149 0.033194 11.044986 11.156478 -0.954646 1.348690 11.271078 0.429249 10.707402 0.000002 9 Mg 0.000000 1.505934 1.505934 1.436107 20.169343 0.29287987E+03 0.63789350E+04 8.824586 7.702945 -1.033062 1.803192 0.999188 18.648576 55.504682 0.370162 0.759723 -0.895464 -0.000000 0.000626 0.000626 0.000885 0.007330 -0.007330 0.003491 -0.043006 0.043006 -0.031225 0.013398 0.017827 10.137320 11.549290 -0.253572 0.253572 9.431335 1.418480 9.431335 0.000001 10 Mg 0.000000 3.767957 3.767957 1.264288 39.512414 0.60369364E+03 0.15448959E+05 12.681880 10.354000 -0.681031 1.836497 0.998753 22.094658 66.864056 0.359412 0.665934 -0.943761 -0.000000 -0.033221 -0.033221 0.046982 -0.152030 0.152030 -0.141205 -0.082039 0.082039 -0.185322 -0.113859 0.299181 14.412679 19.628726 4.029556 -4.029556 11.804655 2.787010 11.804655 0.000002 11 Mg 4.179350 13.719366 13.719366 1.436107 20.169342 0.29287985E+03 0.63789342E+04 8.824585 7.702945 -1.033062 1.803192 0.999188 18.648575 55.504677 0.370162 0.759723 -0.895464 -0.000000 -0.000626 -0.000626 0.000885 -0.007330 0.007330 0.003491 -0.043006 0.043006 -0.031225 0.013398 0.017827 10.137319 11.549289 0.253572 -0.253572 9.431334 1.418480 9.431334 0.000001 12 Mg 4.179350 11.457343 11.457343 1.264289 39.512412 0.60369361E+03 0.15448958E+05 12.681879 10.354000 -0.681031 1.836497 0.998753 22.094658 66.864056 0.359412 0.665934 -0.943761 -0.000000 0.033221 0.033221 0.046982 0.152030 -0.152030 -0.141205 -0.082039 0.082039 -0.185322 -0.113859 0.299181 14.412678 19.628726 -4.029556 4.029556 11.804655 2.787010 11.804655 0.000002 13 Mg 2.089675 6.106716 9.118584 1.436107 20.169341 0.29287985E+03 0.63789343E+04 8.824585 7.702945 -1.033062 1.803192 0.999188 18.648575 55.504677 0.370162 0.759723 -0.895464 -0.000000 -0.000626 0.000626 0.000885 0.007330 0.007330 -0.003491 -0.043006 0.043006 -0.031225 0.013398 0.017827 10.137319 11.549289 -0.253572 -0.253572 9.431334 -1.418480 9.431334 0.000001 14 Mg 2.089675 3.844693 11.380607 1.264289 39.512410 0.60369355E+03 0.15448956E+05 12.681879 10.353999 -0.681031 1.836497 0.998753 22.094657 66.864052 0.359412 0.665934 -0.943761 0.000000 0.033221 -0.033221 0.046982 -0.152030 -0.152030 0.141205 -0.082039 0.082039 -0.185322 -0.113859 0.299181 14.412678 19.628725 4.029556 4.029556 11.804654 -2.787009 11.804654 0.000002 15 Mg 6.269025 9.118584 6.106716 1.436107 20.169339 0.29287981E+03 0.63789333E+04 8.824585 7.702945 -1.033062 1.803192 0.999188 18.648574 55.504675 0.370162 0.759723 -0.895464 -0.000000 0.000626 -0.000626 0.000885 -0.007330 -0.007330 -0.003491 -0.043006 0.043006 -0.031225 0.013398 0.017827 10.137319 11.549289 0.253572 0.253572 9.431334 -1.418480 9.431334 0.000001 16 Mg 6.269025 11.380607 3.844693 1.264289 39.512411 0.60369358E+03 0.15448957E+05 12.681879 10.354000 -0.681031 1.836497 0.998753 22.094657 66.864053 0.359412 0.665934 -0.943761 -0.000000 -0.033221 0.033221 0.046982 0.152030 0.152030 0.141205 -0.082039 0.082039 -0.185322 -0.113859 0.299181 14.412678 19.628726 -4.029556 -4.029556 11.804654 -2.787010 11.804654 0.000002 17 H 7.712572 14.661964 2.020397 0.449939 0.341577 0.20007843E+01 0.14503851E+02 0.958331 0.953444 -1.363599 2.423056 0.999923 2.185641 6.054968 0.495909 1.703810 -0.632062 0.009219 -0.008341 0.017217 0.021236 -0.002525 0.000441 -0.006121 0.003981 0.023136 -0.008898 -0.001316 0.010214 0.966889 1.000842 -0.040185 0.081300 0.967621 -0.021289 0.932203 0.000001 18 H 4.527072 5.625748 2.848654 0.152076 1.169213 0.88692096E+01 0.88727391E+02 1.802526 1.726092 -0.902552 2.471281 0.998868 3.284121 9.072951 0.486025 1.259721 -0.716685 0.037334 -0.001952 -0.016026 0.040675 0.002838 -0.010853 0.007736 0.020279 -0.013417 -0.017104 -0.000618 0.017722 1.790090 2.207360 -0.057874 -0.330177 1.500443 0.079830 1.662467 0.000001 19 H 3.533222 0.563336 13.204903 0.449939 0.341576 0.20007806E+01 0.14503821E+02 0.958331 0.953444 -1.363599 2.423056 0.999923 2.185640 6.054968 0.495908 1.703812 -0.632062 0.009219 0.008341 -0.017217 0.021236 0.002525 -0.000441 -0.006121 0.003981 0.023136 -0.008898 -0.001316 0.010214 0.966889 1.000842 0.040185 -0.081300 0.967621 -0.021289 0.932203 0.000001 20 H 0.347722 9.599552 12.376646 0.152076 1.169214 0.88692157E+01 0.88727471E+02 1.802527 1.726093 -0.902552 2.471281 0.998868 3.284122 9.072956 0.486025 1.259721 -0.716685 0.037334 0.001952 0.016026 0.040675 -0.002838 0.010853 0.007736 0.020279 -0.013417 -0.017104 -0.000618 0.017722 1.790091 2.207361 0.057874 0.330177 1.500444 0.079830 1.662468 0.000001 21 H 1.443547 5.592253 7.049314 0.449939 0.341577 0.20007838E+01 0.14503848E+02 0.958331 0.953444 -1.363599 2.423056 0.999923 2.185641 6.054969 0.495909 1.703810 -0.632062 0.009219 -0.017217 -0.008341 0.021236 -0.000441 -0.002525 0.006121 -0.009577 -0.017540 -0.008898 -0.001316 0.010214 0.966889 1.000842 -0.081300 -0.040185 0.932203 0.021289 0.967621 0.000001 22 H 6.616747 4.763996 13.238398 0.152076 1.169213 0.88692120E+01 0.88727427E+02 1.802527 1.726093 -0.902552 2.471281 0.998868 3.284121 9.072954 0.486025 1.259722 -0.716685 0.037334 0.016026 -0.001952 0.040675 0.010853 0.002838 -0.007736 0.016848 -0.023710 -0.017104 -0.000618 0.017722 1.790091 2.207361 0.330177 -0.057874 1.662468 -0.079830 1.500444 0.000001 23 H 5.622897 9.633047 8.175986 0.449939 0.341577 0.20007843E+01 0.14503851E+02 0.958331 0.953444 -1.363599 2.423056 0.999923 2.185641 6.054968 0.495909 1.703810 -0.632062 0.009219 0.017217 0.008341 0.021236 0.000441 0.002525 0.006121 -0.009577 -0.017540 -0.008898 -0.001316 0.010214 0.966889 1.000842 0.081300 0.040185 0.932203 0.021289 0.967621 0.000001 24 H 2.437397 10.461304 1.986902 0.152076 1.169213 0.88692102E+01 0.88727403E+02 1.802526 1.726093 -0.902552 2.471281 0.998868 3.284121 9.072953 0.486025 1.259721 -0.716685 0.037334 -0.016026 0.001952 0.040675 -0.010853 -0.002838 -0.007736 0.016848 -0.023710 -0.017104 -0.000618 0.017722 1.790090 2.207360 -0.330177 0.057874 1.662467 -0.079830 1.500443 0.000001 25 H 2.735803 8.175986 9.633047 0.449939 0.341577 0.20007843E+01 0.14503851E+02 0.958331 0.953444 -1.363599 2.423056 0.999923 2.185641 6.054968 0.495909 1.703810 -0.632062 -0.009219 0.008341 0.017217 0.021236 -0.002525 -0.000441 0.006121 0.003981 0.023136 -0.008898 -0.001316 0.010214 0.966889 1.000842 -0.040185 -0.081300 0.967621 0.021289 0.932203 0.000001 26 H 5.921303 1.986902 10.461304 0.152076 1.169214 0.88692215E+01 0.88727557E+02 1.802529 1.726095 -0.902552 2.471281 0.998868 3.284123 9.072965 0.486024 1.259723 -0.716684 -0.037334 0.001952 -0.016026 0.040675 0.002838 0.010853 -0.007736 0.020279 -0.013417 -0.017104 -0.000618 0.017722 1.790093 2.207363 -0.057874 0.330178 1.500445 -0.079830 1.662469 0.000001 27 H 6.915153 7.049314 5.592253 0.449939 0.341577 0.20007843E+01 0.14503851E+02 0.958331 0.953444 -1.363599 2.423056 0.999923 2.185641 6.054968 0.495909 1.703810 -0.632062 -0.009219 -0.008341 -0.017217 0.021236 0.002525 0.000441 0.006121 0.003981 0.023136 -0.008898 -0.001316 0.010214 0.966889 1.000842 0.040185 0.081300 0.967621 0.021289 0.932203 0.000001 28 H 1.741953 13.238398 4.763996 0.152076 1.169214 0.88692227E+01 0.88727569E+02 1.802529 1.726094 -0.902552 2.471281 0.998868 3.284123 9.072964 0.486025 1.259722 -0.716684 -0.037334 -0.001952 0.016026 0.040675 -0.002838 -0.010853 -0.007736 0.020279 -0.013417 -0.017104 -0.000618 0.017722 1.790093 2.207363 0.057874 -0.330178 1.500445 -0.079830 1.662469 0.000001 29 H 0.646128 2.020397 14.661964 0.449939 0.341577 0.20007843E+01 0.14503851E+02 0.958331 0.953444 -1.363599 2.423056 0.999923 2.185641 6.054968 0.495909 1.703810 -0.632062 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9.842700 -0.731773 49.736299 0.71836746E+03 0.18571863E+05 10.770610 8.284810 -0.040763 2.002199 0.996494 30.368951 82.856620 0.661222 0.358302 -1.139236 -0.077488 -0.024005 -0.041030 0.090907 -0.009684 -0.002617 0.072961 0.071755 -0.025937 -0.094194 0.036475 0.057719 12.672976 16.250570 5.144673 0.683394 12.496888 -3.368268 9.271470 -0.000000 112 O 7.335344 14.833096 13.642021 -0.698100 49.060201 0.78840089E+03 0.20892837E+05 10.772004 8.803447 -0.374369 1.910860 0.992449 30.265143 84.005164 0.626998 0.368629 -1.129503 -0.063999 0.024187 -0.036701 0.077639 -0.059696 0.018559 0.044661 -0.006169 0.131001 -0.095908 0.026894 0.069014 12.398227 12.401482 -1.547725 2.737998 11.110986 -4.955531 13.682212 0.000000 113 O 5.451878 14.887755 12.440440 -0.611479 36.058666 0.52623316E+03 0.12574234E+05 8.667504 7.080103 0.480775 2.207724 0.995812 27.757541 72.581404 0.717580 0.357217 -1.141186 0.044293 0.022113 -0.012291 0.051009 -0.022963 -0.006704 0.079323 0.059602 -0.127038 -0.107132 0.031444 0.075688 9.960701 15.456012 4.403553 -0.633892 8.521179 -0.309179 5.904911 0.000001 114 O 3.161093 11.044737 6.448219 -0.583261 38.599853 0.53127374E+03 0.12716181E+05 9.106731 7.122504 0.462840 2.201646 0.997794 27.503647 71.816176 0.714643 0.358079 -1.141287 0.007255 0.041821 -0.033143 0.053852 0.057540 -0.010764 0.061751 0.050728 0.051657 -0.100626 0.027697 0.072929 10.832662 9.410691 2.441547 -5.209123 8.942126 -5.061392 14.145170 0.000001 115 O 7.352814 7.408631 6.136862 -1.192238 53.721600 0.11313615E+04 0.32802502E+05 11.420685 10.433624 -0.414445 1.821583 0.996179 36.939684 107.119124 0.585464 0.360828 -1.135973 0.039826 0.026289 0.044171 0.065026 0.022326 0.054068 0.056038 0.043265 0.253504 -0.083028 -0.043429 0.126456 12.626080 14.808172 -0.101139 1.057219 13.158877 -2.313376 9.911191 0.000001 116 O 5.091869 10.730791 5.382600 -0.731773 49.736292 0.71836735E+03 0.18571859E+05 10.770609 8.284809 -0.040763 2.002199 0.996494 30.368949 82.856611 0.661222 0.358302 -1.139236 -0.077488 0.024005 0.041030 0.090907 0.009684 0.002617 0.072961 0.071755 -0.025937 -0.094194 0.036475 0.057719 12.672974 16.250568 -5.144672 -0.683394 12.496886 -3.368268 9.271469 -0.000000 117 O 3.155994 0.392204 1.583279 -0.698101 49.060201 0.78840089E+03 0.20892837E+05 10.772004 8.803447 -0.374369 1.910860 0.992449 30.265143 84.005166 0.626998 0.368629 -1.129503 -0.063999 -0.024187 0.036701 0.077639 0.059696 -0.018559 0.044661 -0.006169 0.131001 -0.095908 0.026894 0.069014 12.398227 12.401483 1.547725 -2.737998 11.110986 -4.955531 13.682212 0.000000 118 O 1.272528 0.337545 2.784860 -0.611479 36.058654 0.52623296E+03 0.12574228E+05 8.667501 7.080101 0.480776 2.207724 0.995812 27.757538 72.581389 0.717581 0.357217 -1.141186 0.044293 -0.022113 0.012291 0.051009 0.022963 0.006704 0.079323 0.059602 -0.127038 -0.107132 0.031444 0.075688 9.960698 15.456008 -4.403551 0.633891 8.521176 -0.309179 5.904909 0.000001 119 O 5.250768 1.164431 3.432087 -0.583261 38.599854 0.53127375E+03 0.12716182E+05 9.106731 7.122504 0.462840 2.201646 0.997794 27.503647 71.816177 0.714643 0.358079 -1.141287 0.007255 0.033143 0.041821 0.053852 0.010764 0.057540 -0.061751 -0.000464 -0.101921 -0.100626 0.027697 0.072929 10.832663 9.410691 5.209123 2.441547 14.145170 5.061392 8.942126 0.000001 120 O 1.083789 1.475788 15.021281 -1.192238 53.721601 0.11313615E+04 0.32802503E+05 11.420686 10.433624 -0.414445 1.821583 0.996179 36.939684 107.119126 0.585464 0.360828 -1.135973 0.039826 -0.044171 0.026289 0.065026 -0.054068 0.022326 -0.056038 -0.105120 -0.191649 -0.083028 -0.043429 0.126456 12.626080 14.808173 -1.057219 -0.101139 9.911191 2.313376 13.158877 0.000001 121 O 7.181544 2.230050 3.118141 -0.731773 49.736291 0.71836733E+03 0.18571858E+05 10.770609 8.284809 -0.040763 2.002199 0.996494 30.368948 82.856610 0.661222 0.358302 -1.139236 -0.077488 -0.041030 0.024005 0.090907 -0.002617 0.009684 -0.072961 0.048846 -0.094665 -0.094194 0.036475 0.057719 12.672975 16.250568 0.683394 -5.144672 9.271469 3.368268 12.496887 -0.000000 122 O 5.245669 6.029371 8.004854 -0.698101 49.060201 0.78840089E+03 0.20892837E+05 10.772004 8.803447 -0.374369 1.910860 0.992449 30.265143 84.005166 0.626998 0.368629 -1.129503 -0.063999 -0.036701 -0.024187 0.077639 0.018559 0.059696 -0.044661 -0.068585 -0.056247 -0.095908 0.026894 0.069014 12.398227 12.401483 2.737998 1.547725 13.682212 4.955531 11.110986 0.000000 123 O 3.362203 4.827790 7.950195 -0.611479 36.058656 0.52623300E+03 0.12574229E+05 8.667502 7.080101 0.480776 2.207724 0.995812 27.757540 72.581394 0.717581 0.357217 -1.141186 0.044293 -0.012291 -0.022113 0.051009 -0.006704 0.022963 -0.079323 0.093320 -0.025883 -0.107132 0.031444 0.075688 9.960698 15.456008 -0.633891 -4.403551 5.904909 0.309179 8.521176 0.000001 124 O 1.071418 14.060869 11.793213 -0.583261 38.599840 0.53127354E+03 0.12716175E+05 9.106729 7.122502 0.462841 2.201647 0.997794 27.503644 71.816161 0.714644 0.358078 -1.141287 0.007255 -0.033143 -0.041821 0.053852 -0.010764 -0.057540 -0.061751 -0.000464 -0.101921 -0.100626 0.027697 0.072929 10.832659 9.410688 -5.209121 -2.441547 14.145166 5.061390 8.942123 0.000001 125 O 5.263139 13.749512 0.204019 -1.192238 53.721606 0.11313616E+04 0.32802507E+05 11.420686 10.433624 -0.414445 1.821583 0.996179 36.939684 107.119125 0.585464 0.360828 -1.135973 0.039826 0.044171 -0.026289 0.065026 0.054068 -0.022326 -0.056038 -0.105120 -0.191649 -0.083028 -0.043429 0.126456 12.626080 14.808172 1.057219 0.101139 9.911191 2.313376 13.158877 0.000001 126 O 3.002194 12.995250 12.107159 -0.731773 49.736297 0.71836744E+03 0.18571862E+05 10.770610 8.284810 -0.040763 2.002199 0.996494 30.368950 82.856617 0.661222 0.358302 -1.139236 -0.077488 0.041030 -0.024005 0.090907 0.002617 -0.009684 -0.072961 0.048846 -0.094665 -0.094194 0.036475 0.057719 12.672976 16.250569 -0.683394 5.144672 9.271470 3.368268 12.496888 -0.000000 127 O 1.066319 9.195929 7.220446 -0.698101 49.060201 0.78840089E+03 0.20892837E+05 10.772004 8.803447 -0.374369 1.910860 0.992449 30.265143 84.005164 0.626998 0.368629 -1.129503 -0.063999 0.036701 0.024187 0.077639 -0.018559 -0.059696 -0.044661 -0.068585 -0.056247 -0.095908 0.026894 0.069014 12.398227 12.401482 -2.737998 -1.547725 13.682211 4.955531 11.110986 0.000000 128 O 7.541553 10.397510 7.275105 -0.611479 36.058656 0.52623299E+03 0.12574229E+05 8.667502 7.080101 0.480776 2.207724 0.995812 27.757539 72.581392 0.717581 0.357217 -1.141186 0.044293 0.012291 0.022113 0.051009 0.006704 -0.022963 -0.079323 0.093320 -0.025883 -0.107132 0.031444 0.075688 9.960698 15.456008 0.633891 4.403551 5.904909 0.309179 8.521176 0.000001 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 0.000093 The total net atomic charge of the unit cell is -0.000008 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= 54736 The rms potential error without charges in kcal/mol is= 4.05703 The rms potential error with partial charges in kcal/mol is= 1.41578 The RRMSE value at monopole order= 0.34897 The rms potential error with partial charges and cloud penetration in kcal/mol is= 1.41888 The RRMSE value at monopole order with cloud penetration is= 0.34973 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.61461 The RRMSE value at dipole order= 0.15149 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.59646 The RRMSE value at dipole order with cloud penetration= 0.14702 ****************************************************** 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.