176 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 10.918000 0.000000 0.000000 }, { 0.000000 17.125300 0.000000 }, { 0.000000 0.000000 17.209200 }] Zn 1.925717 3.704887 8.535419 1.038510 Zn 6.062656 11.094626 16.061518 1.012519 Zn 7.262872 10.247095 1.898347 0.985285 Zn 3.125387 10.346250 0.167446 1.066277 Zn 3.533283 13.420413 17.140019 1.038510 Zn 10.314344 6.030674 7.456918 1.012519 Zn 9.114128 6.878205 10.502947 0.985285 Zn 2.333613 6.779050 8.772046 1.066277 Zn 8.992283 12.267537 0.069181 1.038510 Zn 4.855344 2.531976 9.752282 1.012519 Zn 3.655128 1.684445 6.706253 0.985285 Zn 7.792613 1.783600 8.437154 1.066277 Zn 7.384717 4.857763 8.673781 1.038510 Zn 0.603656 14.593324 1.147682 1.012519 Zn 1.803872 15.440855 15.310853 0.985285 Zn 8.584387 15.341700 17.041754 1.066277 H 0.371212 5.469821 9.607896 0.384425 H 2.829946 1.388862 9.012458 0.398841 H 2.589750 7.125837 2.827472 0.118798 H 2.315708 5.516059 4.462346 0.125200 H 6.104254 8.168768 4.403834 0.122321 H 2.356104 7.425530 14.333543 0.124777 H 2.125735 5.872265 12.650483 0.128657 H 6.198149 7.976965 13.278619 0.135248 H 5.087788 11.655479 1.003296 0.384425 H 2.629054 15.736438 0.407858 0.398841 H 2.869250 9.999463 11.432072 0.118798 H 3.143292 11.609241 13.066946 0.125200 H 10.272746 8.956532 13.008434 0.122321 H 3.102896 9.699770 5.728943 0.124777 H 3.333265 11.253035 4.045883 0.128657 H 10.178851 9.148335 4.674019 0.135248 H 10.546788 14.032471 16.205904 0.384425 H 8.088054 9.951512 16.801342 0.398842 H 8.328250 15.688487 5.777128 0.118798 H 8.602292 14.078709 4.142254 0.125200 H 4.813746 16.731418 4.200766 0.122321 H 8.561896 15.988180 11.480257 0.124777 H 8.792265 14.434915 13.163317 0.128657 H 4.719851 16.539615 12.535181 0.135248 H 5.830212 3.092829 7.601304 0.384425 H 8.288946 7.173788 8.196742 0.398842 H 8.048750 1.436813 14.381728 0.118798 H 7.774708 3.046591 12.746854 0.125200 H 0.645254 0.393882 12.805366 0.122321 H 7.815104 1.137120 2.875657 0.124777 H 7.584735 2.690385 4.558717 0.128657 H 0.739149 0.585685 3.930581 0.135248 C 4.380302 7.807253 3.448379 -0.053537 C 3.249197 7.007673 3.472472 -0.084936 C 3.087610 6.034784 4.446341 -0.115251 C 4.093158 5.833220 5.412638 -0.021326 C 5.224263 6.641191 5.400075 -0.048657 C 5.348728 7.625211 4.411406 -0.112806 C 4.521144 8.895737 2.423400 0.633349 C 3.809290 4.729665 6.392529 0.648057 C 6.300778 6.495626 6.439683 0.598635 C 4.314794 7.874555 13.966815 -0.029041 C 3.078876 7.222424 13.784569 -0.077840 C 2.948952 6.283615 12.786264 -0.112006 C 4.023283 5.939568 11.977259 -0.029477 C 5.260292 6.584335 12.165528 -0.057321 C 5.383666 7.546263 13.157638 -0.105846 C 4.462187 8.923823 15.026385 0.622443 C 3.860605 4.845775 10.969316 0.636546 C 6.442712 6.303480 11.280114 0.611282 C 1.078698 9.318047 12.052979 -0.053537 C 2.209803 10.117627 12.077072 -0.084936 C 2.371390 11.090516 13.050941 -0.115251 C 1.365842 11.292080 14.017238 -0.021326 C 0.234737 10.484109 14.004675 -0.048657 C 0.110272 9.500089 13.016006 -0.112806 C 0.937856 8.229563 11.028000 0.633349 C 1.649710 12.395635 14.997129 0.648057 C 10.076222 10.629674 15.044283 0.598635 C 1.144206 9.250745 5.362215 -0.029041 C 2.380124 9.902876 5.179969 -0.077840 C 2.510048 10.841685 4.181664 -0.112006 C 1.435717 11.185732 3.372659 -0.029477 C 0.198708 10.540965 3.560928 -0.057321 C 0.075334 9.579037 4.553038 -0.105846 C 0.996813 8.201477 6.421785 0.622443 C 1.598395 12.279525 2.364716 0.636546 C 9.934288 10.821820 2.675514 0.611282 C 6.537698 16.369903 5.156221 -0.053537 C 7.668803 15.570323 5.132128 -0.084936 C 7.830390 14.597434 4.158259 -0.115251 C 6.824842 14.395870 3.191962 -0.021326 C 5.693737 15.203841 3.204525 -0.048657 C 5.569272 16.187861 4.193194 -0.112806 C 6.396856 0.333087 6.181200 0.633349 C 7.108710 13.292315 2.212071 0.648057 C 4.617222 15.058276 2.164917 0.598635 C 6.603206 16.437205 11.846985 -0.029040 C 7.839124 15.785074 12.029231 -0.077840 C 7.969048 14.846265 13.027536 -0.112006 C 6.894717 14.502218 13.836541 -0.029477 C 5.657708 15.146985 13.648272 -0.057321 C 5.534334 16.108913 12.656162 -0.105846 C 6.455813 0.361173 10.787415 0.622443 C 7.057395 13.408425 14.844484 0.636546 C 4.475288 14.866130 14.533686 0.611282 C 9.839302 0.755397 13.760821 -0.053537 C 8.708197 1.554977 13.736728 -0.084936 C 8.546610 2.527866 12.762859 -0.115251 C 9.552158 2.729430 11.796562 -0.021326 C 10.683263 1.921459 11.809125 -0.048657 C 10.807728 0.937439 12.797794 -0.112806 C 9.980144 16.792213 14.785800 0.633349 C 9.268290 3.832985 10.816671 0.648057 C 0.841778 2.067024 10.769517 0.598635 C 9.773794 0.688095 3.242385 -0.029041 C 8.537876 1.340226 3.424631 -0.077840 C 8.407952 2.279035 4.422936 -0.112006 C 9.482283 2.623082 5.231941 -0.029477 C 10.719292 1.978315 5.043672 -0.057321 C 10.842666 1.016387 4.051562 -0.105846 C 9.921187 16.764127 2.182815 0.622443 C 9.319605 3.716875 6.239884 0.636546 C 0.983712 2.259170 5.929086 0.611282 O 5.492846 9.696859 2.527687 -0.579747 O 3.630235 8.962526 1.542116 -0.566474 O 4.345364 3.614466 6.189461 -0.551196 O 2.968495 4.981579 7.295668 -0.586791 O 7.277939 7.261127 6.420753 -0.579470 O 6.130566 5.621208 7.302896 -0.580993 O 5.569381 9.514132 15.064589 -0.545750 O 3.485790 9.157240 15.774985 -0.583596 O 4.516012 3.779382 11.205254 -0.530234 O 3.059442 5.004526 10.024187 -0.578785 O 7.579057 6.618586 11.736674 -0.545187 O 6.246734 5.778076 10.162893 -0.571038 O 0.777143 5.475986 8.716116 -0.866941 O 3.293196 2.156075 8.614753 -0.876924 O -0.033846 7.428441 11.132287 -0.579747 O 1.828765 8.162774 10.146716 -0.566474 O 1.113636 13.510834 14.794061 -0.551196 O 2.490505 12.143721 15.900268 -0.586791 O 9.099061 9.864173 15.025353 -0.579470 O 10.246434 11.504092 15.907496 -0.580993 O 10.807619 7.611168 6.459989 -0.545750 O 1.973210 7.968060 7.170385 -0.583596 O 0.942988 13.345918 2.600654 -0.530234 O 2.399558 12.120774 1.419587 -0.578785 O 8.797943 10.506714 3.132074 -0.545187 O 10.130266 11.347224 1.558293 -0.571038 O 4.681857 11.649314 0.111516 -0.866941 O 2.165804 14.969225 0.010153 -0.876924 O 5.425154 1.134209 6.076913 -0.579747 O 7.287765 0.399876 7.062484 -0.566474 O 6.572636 12.177116 2.415139 -0.551196 O 7.949505 13.544229 1.308932 -0.586791 O 3.640061 15.823777 2.183847 -0.579470 O 4.787434 14.183858 1.301704 -0.580993 O 5.348619 0.951482 10.749211 -0.545750 O 7.432210 0.594590 10.038815 -0.583596 O 6.401988 12.342032 14.608546 -0.530234 O 7.858558 13.567176 15.789613 -0.578785 O 3.338943 15.181236 14.077126 -0.545187 O 4.671266 14.340726 15.650907 -0.571038 O 10.140857 14.038636 17.097684 -0.866941 O 7.624804 10.718725 -0.010153 -0.876924 O 0.033846 15.991091 14.681513 -0.579747 O 9.089235 16.725424 15.667084 -0.566474 O 9.804364 4.948184 11.019739 -0.551196 O 8.427495 3.581071 9.913532 -0.586791 O 1.818939 1.301523 10.788447 -0.579470 O 0.671566 2.941442 9.906304 -0.580993 O 0.110381 16.173818 2.144611 -0.545750 O 8.944790 16.530710 1.434215 -0.583596 O 9.975012 4.783268 6.003946 -0.530234 O 8.518442 3.558124 7.185013 -0.578785 O 2.120057 1.944064 5.472526 -0.545187 O 0.787734 2.784574 7.046307 -0.571038 O 6.236143 3.086664 8.493084 -0.866941 O 8.752196 6.406575 8.594447 -0.876924 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 Zn 1.925717 3.704887 8.535419 1.038510 73.998170 0.13955154E+04 0.41733546E+05 16.128554 13.607623 0.059735 1.909715 0.997759 43.797757 120.238920 0.411618 0.497578 -1.071065 -0.024767 0.028092 0.006662 0.038039 -0.035837 0.019476 -0.009182 0.024661 -0.127643 -0.047247 -0.016170 0.063417 19.434404 20.460139 1.904320 -1.732813 18.231809 -0.136581 19.611264 0.000000 2 Zn 6.062656 11.094626 16.061518 1.012519 77.239661 0.16451042E+04 0.50899448E+05 15.225962 13.574787 -0.043853 1.890825 0.997265 43.610154 118.974379 0.471284 0.420053 -1.125385 0.017571 0.016979 -0.006235 0.025217 -0.060606 0.024016 0.046365 0.056925 0.012519 -0.096068 0.030686 0.065382 17.477937 19.653517 3.212335 0.823202 17.600392 1.311285 15.179903 0.000000 3 Zn 7.262872 10.247095 1.898347 0.985285 79.245537 0.15440842E+04 0.46998587E+05 15.422829 13.113179 0.279281 1.963058 0.999697 44.222090 119.458318 0.481855 0.417615 -1.127608 -0.028569 -0.014520 0.046468 0.056447 -0.041788 -0.041471 0.002855 -0.092024 0.160972 -0.098451 0.027288 0.071163 17.938593 24.085915 4.596453 -1.105545 15.027075 -3.175031 14.702790 0.000000 4 Zn 3.125387 10.346250 0.167446 1.066277 75.756137 0.15154798E+04 0.45896805E+05 15.098265 13.118225 0.263812 1.978810 0.998516 42.587838 114.624576 0.474944 0.425825 -1.122524 -0.100307 -0.010981 -0.018401 0.102570 0.092649 0.015137 -0.007630 0.055515 -0.274299 -0.096702 -0.045980 0.142681 17.591188 13.901924 -3.373096 -0.513607 17.693629 -0.440658 21.178012 0.000001 5 Zn 3.533283 13.420413 17.140019 1.038510 73.998168 0.13955154E+04 0.41733544E+05 16.128554 13.607623 0.059735 1.909715 0.997759 43.797757 120.238920 0.411618 0.497578 -1.071065 0.024767 -0.028092 0.006662 0.038039 -0.035837 -0.019476 0.009182 0.024661 -0.127643 -0.047246 -0.016170 0.063417 19.434404 20.460139 1.904320 1.732813 18.231809 0.136581 19.611263 0.000000 6 Zn 10.314344 6.030674 7.456918 1.012519 77.239661 0.16451042E+04 0.50899448E+05 15.225962 13.574787 -0.043853 1.890825 0.997265 43.610154 118.974379 0.471284 0.420053 -1.125385 -0.017571 -0.016979 -0.006235 0.025217 -0.060606 -0.024016 -0.046365 0.056925 0.012519 -0.096068 0.030686 0.065382 17.477937 19.653517 3.212335 -0.823202 17.600392 -1.311286 15.179903 0.000000 7 Zn 9.114128 6.878205 10.502947 0.985285 79.245534 0.15440841E+04 0.46998584E+05 15.422829 13.113179 0.279281 1.963058 0.999697 44.222090 119.458316 0.481855 0.417615 -1.127608 0.028569 0.014520 0.046468 0.056447 -0.041788 0.041471 -0.002855 -0.092024 0.160972 -0.098451 0.027288 0.071163 17.938592 24.085914 4.596453 1.105545 15.027074 3.175031 14.702790 0.000000 8 Zn 2.333613 6.779050 8.772046 1.066277 75.756138 0.15154798E+04 0.45896807E+05 15.098266 13.118226 0.263812 1.978810 0.998516 42.587838 114.624578 0.474944 0.425825 -1.122524 0.100307 0.010981 -0.018401 0.102570 0.092649 -0.015137 0.007630 0.055515 -0.274298 -0.096702 -0.045980 0.142681 17.591189 13.901925 -3.373096 0.513607 17.693629 0.440659 21.178012 0.000001 9 Zn 8.992283 12.267537 0.069181 1.038510 73.998165 0.13955153E+04 0.41733542E+05 16.128554 13.607623 0.059735 1.909715 0.997759 43.797756 120.238919 0.411618 0.497578 -1.071065 0.024767 0.028092 -0.006662 0.038039 0.035837 0.019476 0.009182 0.024661 -0.127643 -0.047246 -0.016170 0.063417 19.434404 20.460139 -1.904320 -1.732813 18.231809 0.136581 19.611264 0.000000 10 Zn 4.855344 2.531976 9.752282 1.012519 77.239661 0.16451042E+04 0.50899448E+05 15.225962 13.574787 -0.043853 1.890825 0.997265 43.610154 118.974377 0.471284 0.420053 -1.125385 -0.017571 0.016979 0.006235 0.025217 0.060606 0.024016 -0.046365 0.056925 0.012519 -0.096068 0.030686 0.065382 17.477937 19.653516 -3.212335 0.823202 17.600391 -1.311286 15.179903 0.000000 11 Zn 3.655128 1.684445 6.706253 0.985285 79.245531 0.15440841E+04 0.46998582E+05 15.422829 13.113179 0.279281 1.963058 0.999697 44.222089 119.458313 0.481855 0.417615 -1.127608 0.028569 -0.014520 -0.046468 0.056447 0.041788 -0.041471 -0.002855 -0.092024 0.160972 -0.098451 0.027288 0.071163 17.938592 24.085913 -4.596452 -1.105545 15.027074 3.175031 14.702789 0.000000 12 Zn 7.792613 1.783600 8.437154 1.066277 75.756136 0.15154798E+04 0.45896806E+05 15.098265 13.118226 0.263812 1.978810 0.998516 42.587838 114.624577 0.474944 0.425825 -1.122524 0.100307 -0.010981 0.018401 0.102570 -0.092649 0.015137 0.007630 0.055515 -0.274299 -0.096702 -0.045980 0.142681 17.591188 13.901924 3.373096 -0.513607 17.693628 0.440658 21.178012 0.000001 13 Zn 7.384717 4.857763 8.673781 1.038510 73.998165 0.13955153E+04 0.41733542E+05 16.128554 13.607623 0.059735 1.909715 0.997759 43.797756 120.238919 0.411618 0.497578 -1.071065 -0.024767 -0.028092 -0.006662 0.038039 0.035837 -0.019476 -0.009182 0.024661 -0.127643 -0.047246 -0.016170 0.063417 19.434404 20.460139 -1.904320 1.732813 18.231809 -0.136581 19.611264 0.000000 14 Zn 0.603656 14.593324 1.147682 1.012519 77.239661 0.16451042E+04 0.50899448E+05 15.225962 13.574787 -0.043853 1.890825 0.997265 43.610154 118.974379 0.471284 0.420053 -1.125385 0.017571 -0.016979 0.006235 0.025217 0.060606 -0.024016 0.046365 0.056925 0.012519 -0.096068 0.030686 0.065382 17.477937 19.653517 -3.212334 -0.823202 17.600392 1.311286 15.179903 0.000000 15 Zn 1.803872 15.440855 15.310853 0.985285 79.245540 0.15440843E+04 0.46998590E+05 15.422830 13.113180 0.279281 1.963058 0.999697 44.222090 119.458320 0.481855 0.417615 -1.127608 -0.028569 0.014520 -0.046468 0.056447 0.041788 0.041471 0.002855 -0.092024 0.160972 -0.098451 0.027288 0.071163 17.938594 24.085916 -4.596453 1.105546 15.027075 -3.175031 14.702791 0.000000 16 Zn 8.584387 15.341700 17.041754 1.066277 75.756133 0.15154797E+04 0.45896803E+05 15.098265 13.118225 0.263813 1.978810 0.998516 42.587837 114.624573 0.474944 0.425825 -1.122524 -0.100307 0.010981 0.018401 0.102570 -0.092649 -0.015137 -0.007630 0.055515 -0.274299 -0.096702 -0.045980 0.142681 17.591188 13.901924 3.373096 0.513607 17.693628 -0.440659 21.178011 0.000001 17 H 0.371212 5.469821 9.607896 0.384425 0.732158 0.53638752E+01 0.49941050E+02 1.564536 1.525076 -2.163895 1.931998 0.996581 3.667705 11.657025 0.404568 1.626056 -0.637096 -0.002881 -0.008725 0.022595 0.024391 0.000844 0.006765 0.001321 0.007354 0.023605 -0.007739 -0.004084 0.011823 1.614027 1.610190 0.029160 -0.232981 1.470936 -0.003125 1.760956 0.000000 18 H 2.829946 1.388862 9.012458 0.398841 0.957977 0.74944711E+01 0.73944911E+02 1.732934 1.698392 -1.857105 2.092772 0.998816 3.164771 9.523198 0.430103 1.443333 -0.673402 -0.010779 -0.023725 0.005393 0.026610 0.000763 0.011030 0.003667 -0.016957 -0.037056 -0.019658 0.004156 0.015502 1.756500 1.795505 0.203179 -0.241545 1.722640 -0.185508 1.751356 -0.000000 19 H 2.589750 7.125837 2.827472 0.118798 1.130041 0.83363309E+01 0.81254061E+02 1.686159 1.609062 -0.878646 2.467155 0.999137 3.218443 8.479676 0.539553 1.164667 -0.738621 -0.030082 0.002253 -0.028084 0.041216 0.007812 0.011906 -0.002430 0.017246 -0.005339 -0.015198 -0.002993 0.018191 1.707260 1.743978 -0.072918 0.375557 1.500693 -0.222752 1.877110 -0.000001 20 H 2.315708 5.516059 4.462346 0.125200 1.008049 0.72189801E+01 0.68472529E+02 1.616970 1.539281 -0.730618 2.542847 0.999850 3.167393 8.470663 0.524655 1.230811 -0.722152 -0.035235 -0.021092 -0.000633 0.041070 0.009159 0.007963 -0.009180 0.008523 -0.007345 -0.018147 0.006382 0.011765 1.651945 1.877010 0.427624 -0.058114 1.703143 -0.132001 1.375683 0.000000 21 H 6.104254 8.168768 4.403834 0.122321 1.140757 0.85296564E+01 0.84863873E+02 1.772801 1.683391 -1.325614 2.250818 0.995363 3.593968 10.041030 0.494134 1.245862 -0.715603 0.031369 0.023634 0.002206 0.039338 0.009142 -0.004616 0.001599 0.000329 -0.029178 -0.012294 -0.001919 0.014213 1.801212 2.022312 0.369116 0.000963 1.802163 -0.260980 1.579160 0.000000 22 H 2.356104 7.425530 14.333543 0.124777 1.131357 0.83414207E+01 0.81671139E+02 1.716379 1.632003 -0.904939 2.460088 0.998817 3.253979 8.715819 0.522450 1.197383 -0.730334 -0.034738 0.006036 0.024136 0.042728 0.005793 -0.010379 0.004362 0.020600 -0.013022 -0.015326 -0.002553 0.017879 1.748974 1.899351 -0.186787 -0.360733 1.550014 0.263518 1.797557 -0.000000 23 H 2.125735 5.872265 12.650483 0.128657 1.000959 0.71779686E+01 0.68149249E+02 1.625608 1.547689 -0.736530 2.545110 0.999803 3.175770 8.563734 0.515524 1.251403 -0.717447 -0.038692 -0.016143 -0.004559 0.042171 0.006840 -0.005087 0.010840 0.013427 -0.014718 -0.018038 0.005975 0.012063 1.661461 2.001733 0.331131 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-0.260980 1.579160 0.000000 46 H 7.815104 1.137120 2.875657 0.124777 1.131357 0.83414112E+01 0.81671017E+02 1.716377 1.632001 -0.904938 2.460088 0.998817 3.253978 8.715812 0.522450 1.197382 -0.730334 -0.034738 -0.006036 -0.024136 0.042728 -0.005793 0.010379 0.004362 0.020600 -0.013022 -0.015326 -0.002553 0.017879 1.748972 1.899348 0.186787 0.360733 1.550012 0.263518 1.797556 -0.000000 47 H 7.584735 2.690385 4.558717 0.128657 1.000959 0.71779686E+01 0.68149249E+02 1.625608 1.547689 -0.736530 2.545110 0.999803 3.175770 8.563734 0.515524 1.251403 -0.717447 -0.038692 0.016143 0.004559 0.042171 -0.006840 0.005087 0.010840 0.013427 -0.014718 -0.018038 0.005975 0.012063 1.661461 2.001733 -0.331131 -0.160059 1.574381 0.164298 1.408268 0.000000 48 H 0.739149 0.585685 3.930581 0.135248 1.068889 0.78211484E+01 0.76016634E+02 1.693929 1.610385 -1.171382 2.337662 0.996771 3.391894 9.314494 0.506813 1.243427 -0.717171 0.036809 -0.018911 -0.007260 0.042015 -0.009163 -0.003331 -0.002073 0.008819 -0.014067 -0.010156 -0.002533 0.012689 1.717273 2.016233 -0.270440 -0.052041 1.628748 0.270560 1.506837 -0.000000 49 C 4.380302 7.807253 3.448379 -0.053537 40.414615 0.44320180E+03 0.10393976E+05 10.221358 6.959654 -0.014268 1.996212 0.999297 27.585088 77.343499 0.637266 0.409831 -1.076260 -0.010269 -0.035764 0.035327 0.051308 0.006402 0.010591 0.008815 0.000192 0.010279 -0.010052 -0.007777 0.017828 13.986052 10.000366 1.765020 0.863878 15.698899 -9.928314 16.258893 -0.000000 50 C 3.249197 7.007673 3.472472 -0.084936 32.260756 0.41308866E+03 0.96123059E+04 8.910830 6.850076 -0.012659 1.972398 0.999581 28.973541 83.543947 0.617935 0.425970 -1.055553 0.015286 -0.006243 0.018518 0.024810 -0.005969 0.017397 0.016530 0.033191 0.023466 -0.032041 0.003259 0.028782 10.583215 8.550460 2.221109 0.013497 11.841634 -6.064224 11.357549 -0.000001 51 C 3.087610 6.034784 4.446341 -0.115251 32.955173 0.42351918E+03 0.99031449E+04 9.013616 6.921218 0.200649 2.047782 0.999228 28.931403 83.254543 0.617565 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0.44851850E+03 0.10689789E+05 10.089270 7.203049 -0.199600 1.901608 0.999379 30.221242 89.172352 0.592425 0.433794 -1.047210 -0.018851 -0.015869 0.013478 0.028086 -0.006538 -0.026213 0.044295 -0.015302 -0.079902 -0.059091 0.003784 0.055306 12.869421 9.897742 -0.327518 2.963647 12.964576 -8.561158 15.745946 0.000001 55 C 4.521144 8.895737 2.423400 0.633349 25.560855 0.25145372E+03 0.52126621E+04 8.065497 5.648131 -0.115209 2.018110 0.999120 22.175686 62.062475 0.621043 0.475754 -1.018042 0.001020 0.061892 -0.044386 0.076170 -0.032468 -0.029152 0.080813 -0.019805 0.005674 -0.075503 -0.027517 0.103020 10.445317 8.608321 2.161285 0.644056 11.305003 -5.912497 11.422627 0.000001 56 C 3.809290 4.729665 6.392529 0.648057 23.633604 0.24569720E+03 0.50997120E+04 7.790319 5.688833 -0.211078 1.993454 0.999313 22.374176 64.115229 0.597425 0.493944 -1.001460 -0.021496 -0.043749 0.041686 0.064139 0.023302 0.079521 0.027323 0.113007 0.031590 -0.071150 -0.048639 0.119789 9.524604 7.825827 -0.849901 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0.997524 33.488592 93.900576 0.669659 0.336203 -1.156858 0.006657 -0.044441 -0.012778 0.046718 -0.053252 0.012701 -0.018756 -0.060538 -0.041204 -0.054451 -0.019495 0.073946 10.286500 11.878754 -0.107192 0.012785 8.304682 -0.245210 10.676063 0.000000 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 0.000024 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= 182004 The rms potential error without charges in kcal/mol is= 4.13951 The rms potential error with partial charges in kcal/mol is= 0.63973 The RRMSE value at monopole order= 0.15454 The rms potential error with partial charges and cloud penetration in kcal/mol is= 0.63999 The RRMSE value at monopole order with cloud penetration is= 0.15460 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.35157 The RRMSE value at dipole order= 0.08493 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.33969 The RRMSE value at dipole order with cloud penetration= 0.08206 ****************************************************** 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.