84 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 6.100800 0.000000 0.000000 }, { 0.000000 7.580200 0.000000 }, { 0.000000 0.000000 28.044000 }] Pr 3.466597 6.836203 18.758351 2.026674 Pr 3.466597 0.743997 9.285649 2.026674 Pr 2.634203 4.534097 4.736351 2.026673 Pr 2.634203 3.046103 23.307649 2.026675 H 2.877137 4.079664 17.827571 0.427241 H 0.890107 3.539953 18.093989 0.115452 H 1.739338 4.754301 21.063848 0.380905 H 0.280027 2.812254 20.163636 0.113211 H 4.290693 6.398447 14.019196 0.131684 H 2.691673 6.390109 13.999565 0.142489 H 2.877137 3.500536 10.216429 0.427241 H 0.890107 4.040247 9.950011 0.115452 H 1.739338 2.825899 6.980152 0.380905 H 0.280027 4.767946 7.880364 0.113210 H 4.290693 1.181753 14.024804 0.131683 H 2.691673 1.190091 14.044435 0.142489 H 3.223663 7.290636 3.805571 0.427241 H 5.210693 0.250147 4.071989 0.115452 H 4.361462 6.615999 7.041848 0.380905 H 5.820773 0.977846 6.141636 0.113211 H 1.810107 4.971853 -0.002804 0.131684 H 3.409127 4.980191 -0.022435 0.142489 H 3.223663 0.289564 24.238429 0.427241 H 5.210693 7.330053 23.972011 0.115452 H 4.361462 0.964201 21.002152 0.380905 H 5.820773 6.602354 21.902364 0.113210 H 1.810107 2.608347 0.002804 0.131683 H 3.409127 2.600009 0.022435 0.142489 C 0.437427 5.386490 18.935309 0.619790 C 1.250664 4.093308 18.845568 0.049219 C 1.164643 3.278436 20.138396 0.053924 C 2.274378 2.222515 20.101939 0.618775 C 3.466475 6.897982 15.833642 0.661725 C 3.483557 6.883580 14.324875 -0.297979 C 0.437427 2.193710 9.108691 0.619791 C 1.250664 3.486892 9.198432 0.049219 C 1.164643 4.301763 7.905604 0.053924 C 2.274378 5.357685 7.942061 0.618775 C 3.466475 0.682218 12.210358 0.661725 C 3.483557 0.696620 13.719125 -0.297979 C 5.663373 5.983810 4.913309 0.619791 C 4.850136 7.276992 4.823568 0.049219 C 4.936157 0.511663 6.116396 0.053924 C 3.826422 1.567585 6.079939 0.618775 C 2.634325 4.472318 1.811642 0.661725 C 2.617243 4.486720 0.302875 -0.297980 C 5.663373 1.596390 23.130691 0.619790 C 4.850136 0.303208 23.220432 0.049219 C 4.936157 7.068536 21.927604 0.053924 C 3.826422 6.012615 21.964061 0.618775 C 2.634325 3.107882 26.232358 0.661725 C 2.617243 3.093480 27.741125 -0.297979 O 1.051778 6.473491 18.834350 -0.615538 O 5.291834 5.270513 19.095160 -0.638229 O 2.603821 4.454126 18.540169 -0.585447 O 1.296420 4.070567 21.305588 -0.589286 O 2.284750 1.409917 19.149565 -0.621870 O 3.105307 2.228579 21.049826 -0.644367 O 4.140613 6.032323 16.439393 -0.682809 O 2.763662 0.170554 16.450610 -0.665563 O 1.051778 1.106709 9.209650 -0.615538 O 5.291834 2.309687 8.948840 -0.638229 O 2.603821 3.126074 9.503831 -0.585447 O 1.296420 3.509633 6.738412 -0.589285 O 2.284750 6.170283 8.894435 -0.621870 O 3.105307 5.351621 6.994174 -0.644367 O 4.140613 1.547877 11.604607 -0.682809 O 2.763662 7.409645 11.593390 -0.665563 O 5.049022 4.896809 4.812350 -0.615538 O 0.808966 6.099787 5.073160 -0.638229 O 3.496979 6.916174 4.518169 -0.585447 O 4.804380 7.299733 7.283588 -0.589285 O 3.816050 2.380183 5.127565 -0.621870 O 2.995493 1.561521 7.027826 -0.644366 O 1.960187 5.337977 2.417393 -0.682809 O 3.337138 3.619546 2.428610 -0.665563 O 5.049022 2.683391 23.231650 -0.615538 O 0.808966 1.480413 22.970840 -0.638229 O 3.496979 0.664026 23.525831 -0.585447 O 4.804380 0.280467 20.760412 -0.589285 O 3.816050 5.200017 22.916435 -0.621871 O 2.995493 6.018679 21.016174 -0.644367 O 1.960187 2.242223 25.626607 -0.682809 O 3.337138 3.960654 25.615390 -0.665564 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 Pr 3.466597 6.836203 18.758351 2.026674 152.586903 0.41688213E+04 0.15379219E+06 18.496195 17.184389 2.809908 2.500627 0.999696 89.466084 221.575225 0.625027 0.265636 -1.335393 -0.024407 -0.007019 -0.013631 0.028824 0.041617 -0.056487 -0.071526 0.032764 -0.344059 -0.149363 0.016033 0.133330 19.961076 20.169120 -1.245239 0.698253 17.991153 0.518521 21.722957 0.000065 2 Pr 3.466597 0.743997 9.285649 2.026674 152.586984 0.41688241E+04 0.15379232E+06 18.496203 17.184395 2.809908 2.500627 0.999696 89.466096 221.575280 0.625027 0.265636 -1.335393 -0.024408 0.007019 0.013631 0.028824 -0.041617 0.056487 -0.071526 0.032764 -0.344060 -0.149364 0.016033 0.133330 19.961085 20.169130 1.245240 -0.698253 17.991161 0.518520 21.722962 0.000063 3 Pr 2.634203 4.534097 4.736351 2.026673 152.587020 0.41688254E+04 0.15379238E+06 18.496206 17.184398 2.809908 2.500627 0.999696 89.466104 221.575313 0.625027 0.265636 -1.335393 0.024408 0.007019 -0.013631 0.028824 0.041617 0.056487 0.071526 0.032764 -0.344059 -0.149363 0.016033 0.133330 19.961088 20.169132 -1.245239 -0.698254 17.991163 -0.518521 21.722970 0.000054 4 Pr 2.634203 3.046103 23.307649 2.026675 152.586763 0.41688163E+04 0.15379196E+06 18.496182 17.184376 2.809908 2.500627 0.999696 89.466061 221.575119 0.625028 0.265635 -1.335393 0.024407 -0.007019 0.013631 0.028824 -0.041616 -0.056487 0.071526 0.032765 -0.344058 -0.149363 0.016033 0.133330 19.961062 20.169105 1.245238 0.698252 17.991140 -0.518520 21.722941 0.000066 5 H 2.877137 4.079664 17.827571 0.427241 0.427391 0.26123418E+01 0.19889492E+02 1.054131 1.043856 -1.213080 2.509023 0.999881 2.061520 5.525833 0.514316 1.564164 -0.657191 0.014161 -0.019135 -0.028766 0.037339 -0.000194 -0.005970 0.015355 0.014690 0.016927 -0.019898 0.002715 0.017183 1.056724 1.053745 -0.027927 -0.149859 0.981722 0.061421 1.134704 0.000001 6 H 0.890107 3.539953 18.093989 0.115452 1.198313 0.96482268E+01 0.97743011E+02 1.786838 1.756063 -0.730518 2.533590 0.999123 3.309720 8.950522 0.504434 1.198571 -0.731823 -0.018191 -0.030110 -0.044150 0.056451 0.008527 0.000906 0.005703 0.012679 0.028579 -0.016259 0.004123 0.012136 1.789854 1.655155 0.127077 0.213493 1.799236 0.287979 1.915172 -0.000003 7 H 1.739338 4.754301 21.063848 0.380905 0.434237 0.26532625E+01 0.20779430E+02 1.140733 1.105388 -1.393299 2.349822 0.996951 2.765856 8.141478 0.452869 1.726953 -0.625705 0.003174 0.015437 -0.010402 0.018883 -0.001423 -0.003715 0.006379 -0.010243 0.025794 -0.010159 -0.002717 0.012876 1.170875 1.151473 0.237709 0.016583 1.367815 0.012072 0.993336 -0.000003 8 H 0.280027 2.812254 20.163636 0.113211 1.031103 0.78746318E+01 0.77385607E+02 1.727074 1.669190 -0.925833 2.444769 0.996194 3.564376 10.146863 0.469747 1.326821 -0.699073 -0.048062 -0.019845 0.007018 0.052469 0.009204 -0.002580 0.008173 0.008160 0.007420 -0.015210 0.005173 0.010036 1.772064 2.170143 0.393022 -0.088083 1.737129 -0.093243 1.408921 -0.000008 9 H 4.290693 6.398447 14.019196 0.131684 1.174035 0.93336078E+01 0.93574739E+02 1.738095 1.705876 -0.820859 2.484924 0.998999 3.299852 8.815569 0.522541 1.169167 -0.737959 0.023748 -0.004561 -0.005864 0.024883 -0.002524 -0.005114 -0.004161 0.008370 -0.005137 -0.008791 0.000992 0.007799 1.728319 1.901543 -0.302616 -0.205455 1.610105 0.079582 1.673308 0.000009 10 H 2.691673 6.390109 13.999565 0.142489 1.150460 0.91048779E+01 0.90705117E+02 1.711489 1.681718 -0.822656 2.486629 0.999177 3.271252 8.707754 0.527819 1.164832 -0.738743 -0.023659 -0.004151 -0.012545 0.027099 0.005039 0.001708 -0.002901 0.003612 -0.024950 -0.009652 0.000136 0.009516 1.703404 1.841392 0.292923 0.218803 1.591770 0.085988 1.677050 0.000010 11 H 2.877137 3.500536 10.216429 0.427241 0.427391 0.26123421E+01 0.19889493E+02 1.054131 1.043856 -1.213080 2.509023 0.999881 2.061520 5.525832 0.514316 1.564164 -0.657191 0.014161 0.019135 0.028766 0.037339 0.000194 0.005970 0.015355 0.014690 0.016927 -0.019898 0.002715 0.017183 1.056724 1.053745 0.027927 0.149859 0.981722 0.061421 1.134704 0.000001 12 H 0.890107 4.040247 9.950011 0.115452 1.198314 0.96482403E+01 0.97743188E+02 1.786839 1.756064 -0.730519 2.533589 0.999123 3.309722 8.950531 0.504433 1.198571 -0.731823 -0.018191 0.030110 0.044150 0.056451 -0.008527 -0.000906 0.005703 0.012679 0.028578 -0.016259 0.004123 0.012136 1.789856 1.655156 -0.127077 -0.213493 1.799238 0.287979 1.915174 -0.000003 13 H 1.739338 2.825899 6.980152 0.380905 0.434237 0.26532632E+01 0.20779435E+02 1.140733 1.105388 -1.393298 2.349822 0.996951 2.765856 8.141477 0.452869 1.726952 -0.625705 0.003174 -0.015437 0.010402 0.018883 0.001423 0.003715 0.006379 -0.010243 0.025794 -0.010159 -0.002717 0.012876 1.170875 1.151473 -0.237709 -0.016583 1.367815 0.012072 0.993336 -0.000003 14 H 0.280027 4.767946 7.880364 0.113210 1.031103 0.78746326E+01 0.77385620E+02 1.727075 1.669191 -0.925833 2.444769 0.996194 3.564376 10.146865 0.469746 1.326822 -0.699073 -0.048062 0.019845 -0.007018 0.052469 -0.009204 0.002580 0.008173 0.008160 0.007420 -0.015210 0.005173 0.010036 1.772065 2.170143 -0.393023 0.088083 1.737130 -0.093243 1.408922 -0.000008 15 H 4.290693 1.181753 14.024804 0.131683 1.174037 0.93336259E+01 0.93574966E+02 1.738097 1.705877 -0.820860 2.484923 0.998999 3.299855 8.815579 0.522541 1.169167 -0.737959 0.023748 0.004561 0.005864 0.024883 0.002524 0.005114 -0.004161 0.008370 -0.005137 -0.008791 0.000992 0.007799 1.728320 1.901545 0.302616 0.205456 1.610106 0.079582 1.673310 0.000009 16 H 2.691673 1.190091 14.044435 0.142489 1.150461 0.91048939E+01 0.90705321E+02 1.711491 1.681719 -0.822657 2.486629 0.999177 3.271254 8.707763 0.527819 1.164833 -0.738743 -0.023659 0.004151 0.012545 0.027099 -0.005039 -0.001708 -0.002901 0.003612 -0.024950 -0.009652 0.000136 0.009516 1.703406 1.841395 -0.292924 -0.218803 1.591772 0.085988 1.677051 0.000010 17 H 3.223663 7.290636 3.805571 0.427241 0.427391 0.26123394E+01 0.19889470E+02 1.054131 1.043856 -1.213080 2.509023 0.999881 2.061519 5.525830 0.514316 1.564165 -0.657191 -0.014161 0.019135 -0.028766 0.037339 -0.000194 0.005970 -0.015355 0.014690 0.016927 -0.019898 0.002715 0.017183 1.056723 1.053744 -0.027927 0.149859 0.981722 -0.061421 1.134704 0.000001 18 H 5.210693 0.250147 4.071989 0.115452 1.198314 0.96482346E+01 0.97743107E+02 1.786838 1.756063 -0.730519 2.533590 0.999123 3.309722 8.950527 0.504434 1.198570 -0.731823 0.018191 0.030110 -0.044150 0.056451 0.008527 -0.000906 -0.005703 0.012679 0.028579 -0.016259 0.004123 0.012136 1.789855 1.655155 0.127077 -0.213493 1.799236 -0.287979 1.915172 -0.000003 19 H 4.361462 6.615999 7.041848 0.380905 0.434237 0.26532625E+01 0.20779430E+02 1.140733 1.105388 -1.393298 2.349822 0.996951 2.765856 8.141478 0.452869 1.726953 -0.625705 -0.003174 -0.015437 -0.010402 0.018883 -0.001423 0.003715 -0.006379 -0.010243 0.025794 -0.010159 -0.002717 0.012876 1.170875 1.151473 0.237709 -0.016583 1.367815 -0.012072 0.993336 -0.000003 20 H 5.820773 0.977846 6.141636 0.113211 1.031103 0.78746302E+01 0.77385592E+02 1.727074 1.669190 -0.925833 2.444769 0.996194 3.564375 10.146862 0.469746 1.326822 -0.699073 0.048062 0.019845 0.007018 0.052469 0.009204 0.002580 -0.008173 0.008160 0.007420 -0.015210 0.005173 0.010036 1.772064 2.170142 0.393022 0.088083 1.737130 0.093243 1.408921 -0.000008 21 H 1.810107 4.971853 -0.002804 0.131684 1.174037 0.93336219E+01 0.93574919E+02 1.738096 1.705877 -0.820860 2.484923 0.998999 3.299855 8.815580 0.522541 1.169167 -0.737959 -0.023748 0.004561 -0.005864 0.024883 -0.002524 0.005114 0.004161 0.008370 -0.005137 -0.008791 0.000992 0.007799 1.728320 1.901544 -0.302616 0.205456 1.610106 -0.079582 1.673310 0.000009 22 H 3.409127 4.980191 -0.022435 0.142489 1.150461 0.91048925E+01 0.90705309E+02 1.711492 1.681720 -0.822657 2.486629 0.999177 3.271254 8.707765 0.527818 1.164833 -0.738743 0.023659 0.004151 -0.012545 0.027099 0.005039 -0.001708 0.002901 0.003612 -0.024950 -0.009652 0.000136 0.009516 1.703406 1.841395 0.292924 -0.218803 1.591772 -0.085988 1.677052 0.000010 23 H 3.223663 0.289564 24.238429 0.427241 0.427391 0.26123394E+01 0.19889470E+02 1.054131 1.043856 -1.213080 2.509023 0.999881 2.061519 5.525830 0.514316 1.564165 -0.657191 -0.014161 -0.019135 0.028766 0.037339 0.000194 -0.005970 -0.015355 0.014690 0.016927 -0.019898 0.002715 0.017183 1.056723 1.053744 0.027927 -0.149859 0.981722 -0.061421 1.134704 0.000001 24 H 5.210693 7.330053 23.972011 0.115452 1.198314 0.96482330E+01 0.97743097E+02 1.786839 1.756064 -0.730518 2.533590 0.999123 3.309721 8.950528 0.504433 1.198572 -0.731823 0.018191 -0.030110 0.044150 0.056451 -0.008527 0.000906 -0.005703 0.012679 0.028578 -0.016259 0.004123 0.012136 1.789855 1.655156 -0.127077 0.213493 1.799237 -0.287979 1.915173 -0.000003 25 H 4.361462 0.964201 21.002152 0.380905 0.434237 0.26532625E+01 0.20779430E+02 1.140733 1.105388 -1.393299 2.349822 0.996951 2.765856 8.141478 0.452869 1.726953 -0.625705 -0.003174 0.015437 0.010402 0.018883 0.001423 -0.003715 -0.006379 -0.010243 0.025794 -0.010159 -0.002717 0.012876 1.170875 1.151473 -0.237709 0.016583 1.367815 -0.012072 0.993336 -0.000003 26 H 5.820773 6.602354 21.902364 0.113210 1.031103 0.78746304E+01 0.77385592E+02 1.727074 1.669190 -0.925833 2.444769 0.996194 3.564376 10.146864 0.469746 1.326822 -0.699073 0.048062 -0.019845 -0.007018 0.052469 -0.009204 -0.002580 -0.008173 0.008160 0.007420 -0.015210 0.005173 0.010036 1.772064 2.170143 -0.393022 -0.088083 1.737129 0.093243 1.408921 -0.000008 27 H 1.810107 2.608347 0.002804 0.131683 1.174037 0.93336218E+01 0.93574915E+02 1.738097 1.705877 -0.820860 2.484923 0.998999 3.299855 8.815579 0.522541 1.169167 -0.737959 -0.023748 -0.004561 0.005864 0.024883 0.002524 -0.005114 0.004161 0.008370 -0.005137 -0.008791 0.000992 0.007799 1.728320 1.901545 0.302616 -0.205456 1.610106 -0.079582 1.673310 0.000009 28 H 3.409127 2.600009 0.022435 0.142489 1.150462 0.91049050E+01 0.90705462E+02 1.711493 1.681721 -0.822658 2.486628 0.999177 3.271256 8.707771 0.527818 1.164833 -0.738743 0.023659 -0.004151 0.012545 0.027099 -0.005039 0.001708 0.002901 0.003612 -0.024950 -0.009652 0.000136 0.009515 1.703407 1.841396 -0.292924 0.218804 1.591773 -0.085988 1.677053 0.000010 29 C 0.437427 5.386490 18.935309 0.619790 22.091688 0.24609143E+03 0.50881406E+04 7.316441 5.632309 -0.071265 2.045264 0.999451 22.077718 62.267503 0.612824 0.483401 -1.011190 -0.048242 0.056460 -0.001012 0.074270 0.006299 0.017601 0.005007 -0.005399 0.374163 -0.069999 -0.056507 0.126506 8.475354 12.091986 -0.665694 -0.426495 9.146645 -0.376858 4.187432 -0.000003 30 C 1.250664 4.093308 18.845568 0.049219 24.923597 0.37026909E+03 0.83079046E+04 7.322985 6.299851 0.027028 2.042434 0.998723 25.534107 70.193292 0.679137 0.401952 -1.080712 0.135341 -0.010156 0.008460 0.135985 0.056224 -0.006855 0.006785 0.129137 0.012361 -0.088506 0.004743 0.083763 8.100984 8.404858 -1.262789 -0.228476 9.158630 -1.194286 6.739464 -0.000002 31 C 1.164643 3.278436 20.138396 0.053924 25.129456 0.38733295E+03 0.88569523E+04 7.614524 6.630693 -0.211356 1.971324 0.997453 26.241877 74.674682 0.629277 0.425662 -1.057191 -0.016251 0.109656 0.082686 0.138295 0.040704 -0.008896 0.039767 -0.017591 0.153759 -0.075749 0.005294 0.070455 8.420338 7.873620 -1.228242 0.098276 10.238062 -0.775821 7.149331 -0.000010 32 C 2.274378 2.222515 20.101939 0.618775 20.916417 0.24999614E+03 0.52006500E+04 7.104409 5.697974 -0.104238 2.027091 0.999351 22.440524 63.941438 0.604565 0.487011 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0.058376 11.565190 21.193928 -1.348128 0.458604 7.236767 0.187052 6.264874 -0.000013 71 O 3.496979 6.916174 4.518169 -0.585447 31.166770 0.53647917E+03 0.12983665E+05 8.070254 7.324027 -0.220488 1.992762 0.996163 27.568778 74.454933 0.674968 0.374954 -1.118530 0.128600 0.062615 0.051306 0.151956 0.026793 0.077554 -0.045690 0.179713 -0.001830 -0.124759 -0.009876 0.134635 8.667253 11.543941 1.583469 2.261955 7.523981 0.395494 6.933837 -0.000000 72 O 4.804380 7.299733 7.283588 -0.589285 29.964446 0.56587561E+03 0.13931339E+05 7.898896 7.543777 -0.290326 1.951172 0.997147 28.537062 78.693871 0.659700 0.377127 -1.112717 0.051079 0.074046 -0.128399 0.156774 0.064451 -0.009779 -0.095024 -0.130150 0.072757 -0.111699 -0.036874 0.148573 8.197154 6.920869 0.963728 -0.166884 9.892973 -1.033545 7.777621 -0.000016 73 O 3.816050 2.380183 5.127565 -0.621870 39.619251 0.60290779E+03 0.14908569E+05 9.217414 7.636459 0.296144 2.132551 0.995895 28.612944 76.176107 0.682899 0.362714 -1.136540 0.044531 -0.030342 0.009934 0.054793 0.065829 0.025743 -0.019423 -0.062080 0.089188 -0.095873 0.037637 0.058235 10.295635 6.344767 -1.202703 0.316754 14.730418 -5.055765 9.811721 -0.000016 74 O 2.995493 1.561521 7.027826 -0.644366 39.185854 0.66990696E+03 0.17013993E+05 9.201901 8.099935 0.024934 2.048310 0.994714 28.959813 78.234248 0.656651 0.367265 -1.132570 -0.018227 0.026377 -0.064302 0.071852 0.039681 -0.020820 0.050219 0.058010 0.012794 -0.084452 0.036227 0.048224 9.874963 11.107460 -2.198287 -3.863356 8.364995 0.409638 10.152432 -0.000012 75 O 1.960187 5.337977 2.417393 -0.682809 32.188154 0.50289644E+03 0.11848568E+05 7.810956 6.762445 0.730802 2.249480 0.999225 28.799678 74.111110 0.762357 0.341005 -1.157685 -0.018808 0.013993 -0.067295 0.071261 0.015935 -0.050231 0.062316 0.013213 -0.155150 -0.107020 0.042557 0.064463 8.467393 6.932464 -2.251750 -2.121393 7.823891 3.248905 10.645824 0.000012 76 O 3.337138 3.619546 2.428610 -0.665563 32.334277 0.52482964E+03 0.12499452E+05 7.851033 6.948489 0.561410 2.196055 0.998064 28.828494 74.614766 0.745487 0.344980 -1.154202 0.038219 -0.008933 -0.062370 0.073692 -0.000087 0.056640 -0.055507 0.020093 -0.100663 -0.091814 0.015706 0.076108 8.358456 6.645635 -1.950560 2.291295 7.409663 -1.907117 11.020069 0.000003 77 O 5.049022 2.683391 23.231650 -0.615538 38.181387 0.61387684E+03 0.15274265E+05 9.030355 7.753126 0.240342 2.110547 0.996366 28.862652 77.507709 0.670384 0.367201 -1.131133 0.059578 0.007172 -0.003317 0.060100 -0.069350 0.012157 0.002218 -0.071804 0.191150 -0.110715 0.045223 0.065492 9.899289 11.372575 -3.922033 -0.503194 12.476303 0.499020 5.848989 -0.000011 78 O 0.808966 1.480413 22.970840 -0.638229 43.392893 0.62778402E+03 0.15662741E+05 9.811832 7.785032 0.267704 2.124823 0.995248 28.691190 76.427728 0.678120 0.362028 -1.138434 -0.046916 -0.025588 -0.009008 0.054194 -0.021518 -0.000300 -0.004482 0.113406 0.174695 -0.089899 0.031523 0.058376 11.565193 21.193934 1.348128 -0.458604 7.236769 0.187052 6.264876 -0.000013 79 O 3.496979 0.664026 23.525831 -0.585447 31.166774 0.53647928E+03 0.12983668E+05 8.070255 7.324028 -0.220488 1.992762 0.996163 27.568780 74.454942 0.674968 0.374954 -1.118530 0.128600 -0.062615 -0.051306 0.151956 -0.026792 -0.077554 -0.045690 0.179713 -0.001830 -0.124759 -0.009876 0.134635 8.667254 11.543943 -1.583470 -2.261954 7.523982 0.395494 6.933838 -0.000000 80 O 4.804380 0.280467 20.760412 -0.589285 29.964455 0.56587585E+03 0.13931346E+05 7.898898 7.543778 -0.290326 1.951172 0.997147 28.537063 78.693876 0.659700 0.377127 -1.112717 0.051079 -0.074046 0.128399 0.156774 -0.064451 0.009779 -0.095024 -0.130150 0.072757 -0.111699 -0.036874 0.148573 8.197157 6.920871 -0.963729 0.166884 9.892979 -1.033545 7.777620 -0.000016 81 O 3.816050 5.200017 22.916435 -0.621871 39.619266 0.60290801E+03 0.14908576E+05 9.217417 7.636460 0.296143 2.132551 0.995895 28.612948 76.176123 0.682899 0.362714 -1.136540 0.044531 0.030343 -0.009934 0.054794 -0.065829 -0.025743 -0.019423 -0.062080 0.089188 -0.095873 0.037637 0.058235 10.295639 6.344769 1.202704 -0.316755 14.730424 -5.055767 9.811724 -0.000016 82 O 2.995493 6.018679 21.016174 -0.644367 39.185869 0.66990720E+03 0.17014001E+05 9.201904 8.099937 0.024933 2.048310 0.994714 28.959817 78.234266 0.656651 0.367265 -1.132570 -0.018227 -0.026377 0.064302 0.071852 -0.039681 0.020820 0.050220 0.058010 0.012794 -0.084452 0.036227 0.048224 9.874967 11.107466 2.198288 3.863358 8.364998 0.409638 10.152436 -0.000012 83 O 1.960187 2.242223 25.626607 -0.682809 32.188167 0.50289670E+03 0.11848576E+05 7.810958 6.762447 0.730802 2.249480 0.999225 28.799683 74.111130 0.762357 0.341005 -1.157685 -0.018807 -0.013992 0.067295 0.071261 -0.015935 0.050231 0.062316 0.013213 -0.155150 -0.107020 0.042557 0.064463 8.467396 6.932466 2.251751 2.121394 7.823893 3.248907 10.645827 0.000012 84 O 3.337138 3.960654 25.615390 -0.665564 32.334297 0.52483003E+03 0.12499464E+05 7.851037 6.948492 0.561409 2.196055 0.998064 28.828500 74.614793 0.745486 0.344980 -1.154202 0.038219 0.008933 0.062370 0.073692 0.000087 -0.056640 -0.055507 0.020094 -0.100663 -0.091814 0.015706 0.076108 8.358460 6.645638 1.950561 -2.291296 7.409667 -1.907118 11.020075 0.000002 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 0.000052 The total net atomic charge of the unit cell is 0.000003 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= 13352 The rms potential error without charges in kcal/mol is= 5.83267 The rms potential error with partial charges in kcal/mol is= 1.06221 The RRMSE value at monopole order= 0.18211 The rms potential error with partial charges and cloud penetration in kcal/mol is= 1.07390 The RRMSE value at monopole order with cloud penetration is= 0.18412 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.42401 The RRMSE value at dipole order= 0.07270 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.40269 The RRMSE value at dipole order with cloud penetration= 0.06904 ****************************************************** 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.