164 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 17.390900 0.000000 0.000000 }, { -7.752175 15.567504 0.000000 }, { 1.886776 9.599613 14.378140 }] Zn 10.959265 9.907128 13.541620 1.018238 Zn -6.327828 19.528553 7.229904 1.018406 Zn 5.869959 13.174231 7.948092 1.018467 Zn 12.549605 7.724322 0.036664 1.018099 Zn -2.825546 18.442004 4.431055 1.018927 Zn 13.493049 7.256356 10.742771 1.018271 Zn 2.367666 15.342718 10.024583 1.018372 Zn 10.015834 9.293156 3.557871 1.020634 Zn 5.904788 23.263372 14.276487 0.986839 Zn 1.744682 4.303648 3.696188 0.986890 Zn 2.688040 11.947634 8.986337 0.986772 Zn 12.713492 10.819579 1.797268 0.986674 P 3.282205 22.566710 12.701649 1.273781 P 3.715782 5.403686 5.875196 1.273471 P 3.233424 14.421169 7.135008 1.273810 P 12.819591 7.942669 3.044427 1.272036 P -5.462055 17.213017 5.271026 1.273843 P 13.763009 9.950627 12.097479 1.273839 P 4.659135 13.538464 10.837667 1.273747 P 10.090914 9.632126 0.550108 1.272191 H 3.307149 20.125292 11.312721 0.125562 H -0.021335 18.154731 12.399708 0.135258 H 0.771319 21.809529 13.912288 0.130104 H 6.209017 6.285935 4.928826 0.125827 H 6.759163 9.976747 6.418402 0.135472 H 3.405227 7.907805 7.281090 0.129989 H 1.036846 16.112620 6.682959 0.127227 H 0.756546 16.587629 2.703090 0.135360 H 3.674850 14.294056 4.283248 0.130196 H 12.497989 7.810387 5.831774 0.125325 H 15.556628 5.615127 7.235080 0.135278 H 15.199606 6.322844 3.279654 0.130098 H 9.732296 16.147077 6.659954 0.125575 H 9.452041 12.289164 5.572967 0.135736 H -5.020604 14.627855 4.060387 0.130136 H 13.441378 12.575737 13.043849 0.125579 H -0.890929 14.713399 11.554273 0.135273 H 16.142997 10.788852 10.691585 0.130104 H 7.152392 12.326180 11.289716 0.124953 H 5.815801 2.687449 0.891445 0.135377 H 4.348603 13.876983 13.689427 0.130136 H 12.002612 18.884853 12.140901 0.124929 H 8.674089 20.644222 10.737595 0.135274 H 7.580005 11.040544 0.314881 0.130277 C 2.182369 21.177052 12.626883 -0.140154 C 2.523327 20.093756 11.808766 -0.061684 C 1.690039 18.949312 11.726811 -0.019174 C 0.532598 18.897144 12.460096 -0.090967 C 0.192436 19.951952 13.286839 -0.011672 C 1.018390 21.100935 13.361606 -0.063905 C 2.148078 17.791370 10.878501 0.563835 C -1.041143 19.837094 14.152403 0.615153 C 4.663987 6.887228 6.090580 -0.140429 C 5.901349 6.993284 5.445002 -0.056150 C 6.691225 8.164606 5.567216 -0.014927 C 6.239339 9.213215 6.326382 -0.091677 C 5.010483 9.129887 6.954706 -0.008916 C 4.224840 7.955945 6.842557 -0.064550 C 7.982051 8.239712 4.793672 0.567355 C 4.492096 10.329501 7.713872 0.614559 C 2.479709 15.105115 5.682241 -0.140234 C 1.358004 15.928840 5.831774 -0.063413 C 0.704981 16.486055 4.703090 -0.019244 C 1.174210 16.214899 3.443565 -0.090355 C 2.270058 15.387802 3.279654 -0.011729 C 2.930414 14.838968 4.406900 -0.063654 C -0.535732 17.310245 4.930264 0.564040 C 2.717108 15.031314 1.880661 0.615136 C 13.724937 7.164838 4.356576 -0.140350 C 13.268322 7.318354 5.670738 -0.059473 C 13.964756 6.734261 6.759164 -0.019438 C 15.104856 6.008977 6.526238 -0.091098 C 15.578025 5.864593 5.235081 -0.011495 C 14.877358 6.438386 4.145218 -0.064140 C 13.456604 6.992907 8.153843 0.563600 C 16.882940 5.136325 5.009344 0.615185 C 11.175153 15.609044 5.345792 -0.139708 C 10.053459 15.431373 6.163909 -0.062012 C 9.400456 14.175307 6.245864 -0.019174 C 9.869692 13.115956 5.512579 -0.090032 C 10.965530 13.281640 4.685836 -0.011554 C 11.625867 14.533165 4.611069 -0.063974 C 8.159752 14.069168 7.094174 0.563684 C 11.412589 12.126189 3.820272 0.614774 C 14.668330 11.460717 11.882095 -0.140349 C 14.211705 12.615628 12.527673 -0.061715 C 14.908120 13.844815 12.405459 -0.019139 C -1.342689 13.907726 11.646293 -0.091012 C -0.869509 12.770561 11.017969 -0.011666 C 15.820743 11.543995 11.130118 -0.063879 C 14.399958 15.033791 13.179003 0.563668 C 0.435398 12.841256 10.258803 0.615173 C 5.607359 13.168669 12.290434 -0.140425 C 6.844729 12.531755 12.140901 -0.060083 C 7.634621 12.195599 13.269585 -0.019478 C 5.295967 2.895163 0.150970 -0.090735 C 4.067104 3.507429 0.314881 -0.011426 C 5.168221 13.453498 13.565775 -0.064071 C 8.925456 11.452360 13.042411 0.563712 C 3.548727 3.748717 1.713874 0.615140 C 10.877835 19.695417 13.616099 -0.140113 C 11.218785 19.355091 12.301937 -0.060361 C 10.385481 19.718126 11.213511 -0.019404 C 9.228032 20.415389 11.446437 -0.090903 C 8.887877 20.774604 12.737594 -0.011724 C 9.713847 20.403189 13.827457 -0.063676 C 10.843512 19.378529 9.818832 0.563709 C 7.654288 21.618072 12.963331 0.615129 O 2.421530 23.763972 13.036660 -0.666406 O 4.309806 22.269656 13.771382 -0.696780 O 3.923230 22.689882 11.329974 -0.689578 O 1.396387 16.803146 10.843993 -0.487670 O 3.246568 17.836970 10.333569 -0.358856 O -1.777044 18.862781 13.956860 -0.559217 O -3.160969 11.185053 0.591948 -0.508376 O 2.871314 5.262189 7.121493 -0.666561 O 2.883843 5.579593 4.624010 -0.696270 O 4.712302 4.266603 5.728251 -0.688741 O 8.637617 9.287454 4.917324 -0.497542 O 8.288235 7.324387 4.035944 -0.395000 O 5.271409 11.276935 7.869156 -0.558485 O 3.318302 10.252998 8.200860 -0.507940 O 4.688809 14.202511 6.787920 -0.666380 O 2.509465 13.131295 7.452190 -0.697026 O 3.057945 15.447020 8.241550 -0.689822 O -1.085285 17.768940 3.915168 -0.486977 O -0.984563 17.428790 6.066137 -0.358805 O 2.172969 15.630945 0.946082 -0.559001 O 3.669218 14.194151 1.764629 -0.508072 O 13.069350 7.105562 1.810208 -0.665165 O 13.347888 9.353690 2.908698 -0.696021 O 11.357525 7.930729 3.456505 -0.684344 O 14.102283 6.474694 9.079795 -0.487684 O 12.500761 7.744087 8.320630 -0.358012 O 17.383668 4.563573 5.984182 -0.559343 O -0.053225 5.102419 3.820703 -0.508195 O -4.006670 16.976270 4.936015 -0.666762 O -6.186036 18.000448 4.201293 -0.697211 O -5.637530 17.841756 6.642701 -0.689741 O 7.610215 12.955779 7.128682 -0.486816 O 7.710912 15.072817 7.639106 -0.359061 O 10.868467 11.033138 4.015815 -0.557970 O 12.364688 12.339953 3.002587 -0.508038 O 14.012767 9.131609 10.851182 -0.666504 O 14.291327 9.284344 13.348665 -0.696780 O 12.300938 10.335800 12.244424 -0.689724 O 15.045621 16.087662 13.055351 -0.487759 O 13.444125 14.899866 13.936731 -0.358538 O 0.936108 13.961186 10.103519 -0.559329 O 0.890143 11.756423 9.771815 -0.508202 O 3.814652 14.743790 11.184755 -0.666688 O 3.827211 12.315431 10.520485 -0.696921 O 5.655640 13.838653 9.731125 -0.689648 O 9.581036 11.164907 14.057507 -0.487708 O 9.231634 11.103416 11.906538 -0.358698 O 4.328052 3.528933 2.648453 -0.558584 O 2.374927 4.227828 1.829906 -0.508178 O 9.230253 9.482565 1.784327 -0.661613 O 11.118500 10.734011 0.685837 -0.695968 O 10.731954 8.318025 0.138030 -0.688058 O 10.091807 19.725499 8.892880 -0.487764 O 11.942008 18.857748 9.652045 -0.359149 O 6.918375 21.810977 11.988493 -0.559041 O 7.421244 22.010030 14.151972 -0.508039 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 10.959265 9.907128 13.541620 1.018238 85.463578 0.16490958E+04 0.50940090E+05 16.125939 13.518457 0.126514 1.920784 0.999520 43.911995 118.831316 0.477148 0.415566 -1.130931 -0.008501 0.017755 0.008655 0.021504 0.075046 -0.000932 0.002551 -0.000444 0.131207 -0.096958 0.043640 0.053317 18.900403 22.081894 -4.073882 -0.580594 19.038846 -0.166346 15.580471 0.037655 2 Zn -6.327828 19.528553 7.229904 1.018406 85.465048 0.16490391E+04 0.50938211E+05 16.126425 13.518386 0.126406 1.920759 0.999521 43.911394 118.831935 0.477137 0.415576 -1.130917 -0.016050 -0.002529 0.014139 0.021539 0.000794 0.041159 0.012953 -0.014643 -0.248383 -0.096843 0.043589 0.053254 18.901683 15.967274 -0.162324 -2.389517 16.540626 0.838037 24.197149 0.037354 3 Zn 5.869959 13.174231 7.948092 1.018467 85.443763 0.16486971E+04 0.50924602E+05 16.123427 13.516791 0.126642 1.920856 0.999519 43.907861 118.815730 0.477179 0.415564 -1.130934 0.019621 -0.008052 -0.003134 0.021439 -0.020108 0.040677 0.001662 -0.125041 0.115751 -0.097040 0.043574 0.053466 18.896568 22.890176 1.302245 -3.431647 15.543679 -0.515461 18.255850 0.037580 4 Zn 12.549605 7.724322 0.036664 1.018099 85.472836 0.16493671E+04 0.50950333E+05 16.126902 13.519462 0.126680 1.920791 0.999518 43.914993 118.839838 0.477138 0.415559 -1.130940 0.004892 -0.007240 -0.019684 0.021536 0.003881 0.008053 -0.073153 0.079609 -0.030930 -0.097108 0.043765 0.053343 18.901486 16.555927 -1.725198 -0.577757 21.735384 4.167871 18.413147 0.037909 5 Zn -2.825546 18.442004 4.431055 1.018927 85.405126 0.16478353E+04 0.50891146E+05 16.119131 13.513703 0.127628 1.921323 0.999520 43.894649 118.770593 0.477212 0.415591 -1.130920 0.020061 0.000571 -0.008602 0.021835 0.045804 -0.002869 -0.000856 -0.119810 0.130123 -0.097139 0.043134 0.054005 18.891408 22.885179 -3.662657 -0.108199 18.217246 0.591353 15.571800 0.037872 6 Zn 13.493049 7.256356 10.742771 1.018271 85.472760 0.16493096E+04 0.50948806E+05 16.127485 13.519668 0.126474 1.920747 0.999520 43.914360 118.843710 0.477104 0.415586 -1.130907 0.004861 -0.015469 -0.014104 0.021490 0.006206 0.006560 -0.042887 0.006991 -0.248414 -0.096957 0.043479 0.053479 18.901909 16.557707 0.130692 -1.815879 15.952387 1.766787 24.195633 0.037828 7 Zn 2.367666 15.342718 10.024583 1.018372 85.473311 0.16492633E+04 0.50947259E+05 16.127948 13.519764 0.125932 1.920629 0.999518 43.912854 118.841325 0.477085 0.415604 -1.130889 -0.015963 0.014033 0.002990 0.021463 0.037752 0.016543 -0.037471 0.106729 0.115811 -0.096919 0.043610 0.053309 18.903088 15.968276 -2.144340 -1.066424 22.479345 3.302380 18.261642 0.037581 8 Zn 10.015834 9.293156 3.557871 1.020634 85.471781 0.16486320E+04 0.50924842E+05 16.131481 13.519575 0.124987 1.920351 0.999541 43.898840 118.814943 0.476943 0.415751 -1.130745 -0.010033 -0.000606 0.019883 0.022279 -0.029401 0.070102 0.024620 -0.054215 -0.032300 -0.097821 0.043439 0.054381 18.913625 22.112345 1.058568 -4.010719 16.214882 -1.356360 18.413648 0.028623 9 Zn 5.904788 23.263372 14.276487 0.986839 82.703995 0.16925778E+04 0.52623013E+05 15.857954 13.717199 0.070588 1.905292 0.998872 44.410569 120.559131 0.472569 0.416882 -1.130069 0.035024 -0.021714 0.052264 0.066556 0.071721 0.017378 -0.029355 -0.027480 -0.111498 -0.079334 -0.013360 0.092695 18.406005 19.019140 -2.458132 -4.372795 17.893627 3.256082 18.305249 0.036617 10 Zn 1.744682 4.303648 3.696188 0.986890 82.710270 0.16927238E+04 0.52628882E+05 15.858904 13.717931 0.070583 1.905267 0.998874 44.412039 120.566095 0.472548 0.416891 -1.130059 -0.035088 0.021654 -0.052243 0.066554 0.054153 0.033817 -0.002777 -0.098406 -0.111544 -0.079356 -0.013412 0.092768 18.407295 20.081794 -1.932620 -4.864942 16.836241 2.461653 18.303850 0.036538 11 Zn 2.688040 11.947634 8.986337 0.986772 82.718735 0.16928242E+04 0.52632906E+05 15.860010 13.718269 0.070796 1.905326 0.998872 44.413792 120.572798 0.472544 0.416887 -1.130059 -0.035071 -0.056424 0.000014 0.066435 0.010554 0.062888 -0.039118 -0.010837 0.151298 -0.079344 -0.013354 0.092699 18.409777 20.085445 -3.752974 -3.650598 16.345561 2.259008 18.798324 0.032983 12 Zn 12.713492 10.819579 1.797268 0.986674 82.743295 0.16932572E+04 0.52650066E+05 15.863601 13.720261 0.070094 1.905066 0.998873 44.418488 120.592283 0.472495 0.416901 -1.130042 0.035053 0.056626 0.000014 0.066598 -0.011472 0.072854 -0.045324 0.011265 0.004163 -0.079231 -0.013474 0.092705 18.415206 19.032962 -3.097861 -3.954344 15.942219 2.445140 20.270436 0.036375 13 P 3.282205 22.566710 12.701649 1.273781 76.133192 0.13165538E+04 0.40024980E+05 14.208438 11.162109 0.336274 1.893873 0.999735 48.632454 148.962271 0.567712 0.354883 -1.129911 0.018014 0.050292 -0.009767 0.054306 -0.092615 0.002561 -0.040726 0.003888 0.231726 -0.134855 0.034535 0.100320 17.449432 18.919620 5.882765 -0.777381 20.632439 1.495792 12.796238 -0.009067 14 P 3.715782 5.403686 5.875196 1.273471 76.136815 0.13169051E+04 0.40037481E+05 14.207855 11.163089 0.337121 1.894052 0.999737 48.635598 148.964923 0.567738 0.354851 -1.129960 -0.021634 -0.048085 0.012966 0.054299 -0.094016 -0.000504 -0.054190 0.042299 0.173278 -0.134954 0.034830 0.100124 17.447187 17.188002 5.506117 -0.300897 21.755748 2.539869 13.397810 -0.009040 15 P 3.233424 14.421169 7.135008 1.273810 76.146282 0.13167561E+04 0.40033299E+05 14.210245 11.163246 0.335615 1.893596 0.999736 48.641368 149.001279 0.567653 0.354901 -1.129879 0.036829 -0.005598 0.039231 0.054100 0.056501 -0.038685 0.077502 -0.004658 -0.217250 -0.134461 0.034457 0.100004 17.451917 15.600275 -3.179078 3.260202 14.417893 -3.931268 22.337582 -0.008993 16 P 12.819591 7.942669 3.044427 1.272036 76.172119 0.13174708E+04 0.40055905E+05 14.208966 11.162958 0.341100 1.895190 0.999741 48.637826 148.936673 0.567978 0.354690 -1.130175 -0.032636 0.003315 -0.042918 0.054019 0.073054 -0.049619 0.069586 0.014143 -0.156782 -0.134895 0.034400 0.100495 17.449981 16.465153 -4.199184 3.825745 15.348639 -3.831082 20.536153 -0.009342 17 P -5.462055 17.213017 5.271026 1.273843 76.132553 0.13164646E+04 0.40021982E+05 14.208448 11.161798 0.336182 1.893811 0.999736 48.635715 148.976459 0.567710 0.354887 -1.129896 0.036975 0.038534 0.009719 0.054281 -0.057443 0.037345 0.015564 0.144790 0.231437 -0.134510 0.034522 0.099988 17.449810 15.598443 4.227901 -1.685258 23.954670 0.029004 12.796318 -0.009072 18 P 13.763009 9.950627 12.097479 1.273839 76.130484 0.13164321E+04 0.40020434E+05 14.208162 11.161656 0.336229 1.893859 0.999735 48.632335 148.961255 0.567718 0.354887 -1.129905 -0.033319 -0.040746 -0.013075 0.054235 -0.073565 0.048160 0.024086 0.124236 0.173015 -0.134625 0.034576 0.100048 17.449259 16.459232 5.144510 -2.410026 22.489770 -0.866751 13.398775 -0.009083 19 P 4.659135 13.538464 10.837667 1.273747 76.135650 0.13165188E+04 0.40023942E+05 14.209124 11.162017 0.336710 1.893998 0.999736 48.634280 148.971404 0.567706 0.354887 -1.129900 -0.021826 0.030629 -0.039435 0.054495 0.035895 -0.087058 -0.000226 -0.088056 -0.216356 -0.134791 0.034527 0.100264 17.451087 17.187685 -2.386835 4.971787 12.826937 -1.165671 22.338638 -0.009096 20 P 10.090914 9.632126 0.550108 1.272191 76.170414 0.13175366E+04 0.40058815E+05 14.209399 11.163629 0.340888 1.895139 0.999740 48.637630 148.942755 0.567925 0.354715 -1.130144 0.018274 -0.028611 0.042326 0.054259 0.038428 -0.084502 0.012550 -0.125886 -0.157912 -0.135073 0.033904 0.101169 17.450371 18.919308 -2.971287 5.134189 12.887259 -1.720726 20.544544 -0.009233 21 H 3.307149 20.125292 11.312721 0.125562 1.068706 0.77839393E+01 0.75566835E+02 1.697457 1.609167 -1.086002 2.376614 0.997482 3.379797 9.276665 0.505755 1.247482 -0.716569 0.036477 0.003337 -0.022844 0.043169 0.002004 -0.007071 -0.001739 0.022178 0.002332 -0.011775 -0.002857 0.014632 1.736752 2.018269 0.176103 -0.389252 1.603937 0.031640 1.588050 0.001207 22 H -0.021335 18.154731 12.399708 0.135258 1.050551 0.74516350E+01 0.71621789E+02 1.679378 1.573954 -1.163631 2.344271 0.996493 3.376599 9.249413 0.511151 1.246705 -0.716023 -0.024522 -0.031228 -0.004358 0.039944 0.008660 0.004077 -0.000528 -0.004124 -0.013236 -0.009338 -0.002065 0.011403 1.733499 1.799424 0.415012 -0.109633 1.982847 0.107380 1.418227 0.000283 23 H 0.771319 21.809529 13.912288 0.130104 1.090645 0.79512314E+01 0.76916170E+02 1.664632 1.584046 -1.090693 2.376650 0.997501 3.258238 8.671817 0.535045 1.183403 -0.732555 -0.009529 0.035021 0.023944 0.043481 -0.004298 0.000651 0.011635 -0.013181 -0.004109 -0.011255 -0.004577 0.015831 1.688384 1.547405 -0.024424 -0.199709 1.918011 0.338853 1.599736 -0.000071 24 H 6.209017 6.285935 4.928826 0.125827 1.071224 0.78072441E+01 0.75860534E+02 1.700613 1.611891 -1.098091 2.370796 0.997400 3.387025 9.304961 0.505107 1.247971 -0.716396 0.013247 -0.033884 -0.023199 0.043148 -0.006405 0.001298 0.010502 -0.011402 0.001194 -0.012242 -0.002435 0.014677 1.740104 1.581084 -0.050147 -0.181336 2.056903 0.365998 1.582325 -0.000120 25 H 6.759163 9.976747 6.418402 0.135472 1.052280 0.74679485E+01 0.71827355E+02 1.681987 1.576248 -1.169756 2.341519 0.996422 3.380773 9.268002 0.510433 1.247611 -0.715798 0.023524 0.031687 0.005165 0.039801 0.008113 0.004580 0.000022 -0.005713 -0.013821 -0.009412 -0.001960 0.011372 1.736250 1.725524 0.368927 -0.068614 2.073658 0.169714 1.409567 0.000049 26 H 3.405227 7.907805 7.281090 0.129989 1.091558 0.79591337E+01 0.77010427E+02 1.665399 1.584683 -1.091522 2.376090 0.997493 3.259706 8.676246 0.535023 1.183178 -0.732603 -0.038087 -0.005559 0.020206 0.043472 0.004592 -0.007590 -0.001444 0.021774 -0.003356 -0.011257 -0.004628 0.015885 1.689244 1.967807 0.112021 -0.346127 1.589145 0.062154 1.510781 -0.000093 27 H 1.036846 16.112620 6.682959 0.127227 1.069624 0.77953363E+01 0.75731796E+02 1.700858 1.612212 -1.099712 2.371303 0.997336 3.382183 9.297220 0.504222 1.250377 -0.715902 -0.013190 0.007974 0.040057 0.042920 0.001538 -0.007684 0.002485 -0.005598 0.035384 -0.011843 -0.002713 0.014557 1.740326 1.548723 -0.164292 -0.132358 1.425664 0.063258 2.246590 0.001203 28 H 0.756546 16.587629 2.703090 0.135360 1.049793 0.74444685E+01 0.71533281E+02 1.678394 1.573063 -1.162902 2.344722 0.996505 3.374645 9.241773 0.511378 1.246493 -0.716077 -0.017007 0.017825 -0.031464 0.039962 -0.000499 0.007218 -0.006783 -0.003382 0.010923 -0.009377 -0.002036 0.011413 1.732467 1.614225 -0.257599 0.242874 1.491844 -0.229517 2.091331 0.000284 29 H 3.674850 14.294056 4.283248 0.130196 1.089987 0.79449106E+01 0.76837541E+02 1.663787 1.583279 -1.090165 2.376997 0.997508 3.256891 8.666433 0.535260 1.183197 -0.732608 0.035613 -0.024853 -0.002634 0.043507 -0.010379 -0.001431 -0.002192 0.006137 -0.030091 -0.011279 -0.004560 0.015839 1.687507 1.862883 -0.413123 -0.027451 1.579600 0.018962 1.620037 -0.000068 30 H 12.497989 7.810387 5.831774 0.125325 1.061936 0.77193649E+01 0.74755146E+02 1.687789 1.600583 -1.069604 2.384155 0.997685 3.366379 9.216796 0.508207 1.244532 -0.717270 -0.036521 0.022692 0.005698 0.043372 -0.008684 -0.003186 -0.000638 0.005517 -0.032635 -0.011770 -0.002971 0.014741 1.726584 1.985849 -0.433005 -0.009043 1.579305 -0.019146 1.614600 0.001219 31 H 15.556628 5.615127 7.235080 0.135278 1.050497 0.74513723E+01 0.71618842E+02 1.679346 1.573950 -1.163461 2.344370 0.996492 3.376488 9.249170 0.511138 1.246743 -0.716015 0.018056 -0.018409 0.030517 0.039952 -0.000884 0.007334 -0.007038 -0.002494 0.007858 -0.009343 -0.002062 0.011404 1.733443 1.707230 -0.306184 0.263158 1.517235 -0.250127 1.975862 0.000276 32 H 15.199606 6.322844 3.279654 0.130098 1.090841 0.79530361E+01 0.76936546E+02 1.664696 1.584119 -1.090923 2.376532 0.997499 3.258359 8.671771 0.535097 1.183243 -0.732594 0.012024 -0.004673 -0.041512 0.043470 0.000378 -0.006270 0.001021 -0.005079 0.042726 -0.011262 -0.004565 0.015827 1.688441 1.574306 -0.161712 -0.157453 1.379731 0.032296 2.111285 -0.000067 33 H 9.732296 16.147077 6.659954 0.125575 1.068899 0.77857428E+01 0.75588322E+02 1.697601 1.609298 -1.086376 2.376445 0.997479 3.380184 9.277811 0.505763 1.247396 -0.716585 -0.013301 0.034150 0.022824 0.043175 -0.007642 -0.001613 0.007091 -0.016581 0.002289 -0.011770 -0.002864 0.014634 1.736908 1.545854 -0.059186 -0.201844 2.076703 0.334369 1.588167 0.001198 34 H 9.452041 12.289164 5.572967 0.135736 1.050333 0.74503218E+01 0.71619766E+02 1.680516 1.574874 -1.165557 2.343873 0.996465 3.377112 9.257309 0.510388 1.248383 -0.715644 -0.017040 -0.035972 0.004299 0.040036 0.006756 0.002301 -0.003416 -0.011288 -0.013042 -0.009278 -0.002000 0.011278 1.734761 1.616218 0.323787 -0.145078 2.169085 0.050355 1.418979 0.000226 35 H -5.020604 14.627855 4.060387 0.130136 1.090521 0.79500669E+01 0.76901854E+02 1.664495 1.583919 -1.090536 2.376759 0.997504 3.257971 8.670848 0.535074 1.183386 -0.732560 0.035596 0.007079 -0.023955 0.043486 0.002662 -0.010132 -0.005781 0.014793 -0.004131 -0.011269 -0.004566 0.015835 1.688248 1.863705 0.133172 -0.392281 1.601452 0.027708 1.599586 -0.000050 36 H 13.441378 12.575737 13.043849 0.125579 1.068722 0.77838629E+01 0.75563860E+02 1.697280 1.609004 -1.086021 2.376627 0.997481 3.379544 9.275012 0.505867 1.247241 -0.716623 -0.036292 -0.003459 0.023146 0.043184 0.000360 -0.009167 -0.005295 0.016567 0.001024 -0.011788 -0.002863 0.014651 1.736567 1.998019 0.159202 -0.407002 1.632307 -0.001008 1.579376 0.001208 37 H -0.890929 14.713399 11.554273 0.135273 1.050507 0.74512427E+01 0.71616933E+02 1.679320 1.573903 -1.163575 2.344308 0.996495 3.376488 9.248979 0.511164 1.246690 -0.716026 0.018051 0.035236 -0.005300 0.039944 0.007119 0.001986 -0.004018 -0.009771 -0.013945 -0.009338 -0.002071 0.011409 1.733437 1.707237 0.360481 -0.181927 2.085576 -0.014269 1.407498 0.000282 38 H 16.142997 10.788852 10.691585 0.130104 1.090669 0.79513843E+01 0.76916986E+02 1.664551 1.583977 -1.090693 2.376648 0.997501 3.258239 8.671402 0.535107 1.183276 -0.732585 0.012028 -0.036568 -0.020217 0.043482 -0.005938 -0.002054 0.007390 -0.020417 -0.003249 -0.011269 -0.004561 0.015830 1.688296 1.574194 -0.083448 -0.209715 1.980686 0.281789 1.510008 -0.000071 39 H 7.152392 12.326180 11.289716 0.124953 1.064209 0.77405176E+01 0.75011462E+02 1.690037 1.602637 -1.072736 2.382301 0.997643 3.371121 9.233017 0.507945 1.244318 -0.717299 0.013113 -0.008344 -0.040375 0.043263 0.002942 -0.005650 0.005762 0.001082 0.035928 -0.011715 -0.003014 0.014729 1.728925 1.571444 -0.146502 -0.114574 1.385477 0.089451 2.229854 0.001210 40 H 5.815801 2.687449 0.891445 0.135377 1.049671 0.74437595E+01 0.71526521E+02 1.678437 1.573128 -1.162827 2.344755 0.996508 3.374738 9.242772 0.511287 1.246714 -0.716028 0.023543 -0.007239 0.031469 0.039963 0.001024 0.009289 -0.003420 0.002782 0.010873 -0.009360 -0.002037 0.011397 1.732502 1.721809 -0.204075 0.313694 1.384403 -0.115059 2.091294 0.000282 41 H 4.348603 13.876983 13.689427 0.130136 1.090523 0.79502253E+01 0.76903744E+02 1.664486 1.583933 -1.090606 2.376717 0.997503 3.257993 8.670917 0.535073 1.183383 -0.732561 -0.038084 0.020821 0.002638 0.043484 -0.008702 0.001323 0.002242 0.012842 -0.030055 -0.011257 -0.004568 0.015825 1.688219 1.966416 -0.362183 -0.029145 1.477482 0.016099 1.620759 -0.000072 42 H 12.002612 18.884853 12.140901 0.124929 1.064427 0.77425101E+01 0.75035374E+02 1.690229 1.602808 -1.073163 2.382058 0.997639 3.371552 9.234390 0.507936 1.244264 -0.717309 0.036539 -0.022419 -0.005706 0.043246 -0.007413 -0.000860 0.003113 0.010629 -0.032451 -0.011706 -0.003014 0.014720 1.729131 2.008605 -0.423911 0.013265 1.561587 0.016621 1.617201 0.001205 43 H 8.674089 20.644222 10.737595 0.135274 1.050440 0.74508139E+01 0.71611900E+02 1.679264 1.573875 -1.163500 2.344355 0.996496 3.376370 9.248647 0.511159 1.246718 -0.716021 -0.024522 0.007960 -0.030522 0.039953 0.000458 0.009560 -0.003453 0.002893 0.007840 -0.009350 -0.002047 0.011397 1.733354 1.799273 -0.260303 0.341192 1.425063 -0.124055 1.975727 0.000282 44 H 7.580005 11.040544 0.314881 0.130277 1.089623 0.79415913E+01 0.76797143E+02 1.663431 1.582968 -1.090138 2.377055 0.997516 3.255993 8.663475 0.535304 1.183226 -0.732606 -0.009593 0.008664 0.041564 0.043528 0.002295 -0.003785 0.005157 0.002412 0.042723 -0.011305 -0.004540 0.015845 1.687131 1.546188 -0.174821 -0.099059 1.405584 0.126463 2.109619 -0.000084 45 C 2.182369 21.177052 12.626883 -0.140154 42.396708 0.49317476E+03 0.11834679E+05 10.446600 7.301716 -0.036647 1.984213 0.998054 28.409171 79.595731 0.629608 0.405397 -1.083235 -0.058950 -0.074980 -0.004074 0.095465 -0.054483 0.026807 -0.024022 0.010883 0.132383 -0.076818 0.001963 0.074855 13.705881 15.632731 6.853356 -2.951987 17.102908 2.056196 8.382003 0.014733 46 C 2.523327 20.093756 11.808766 -0.061684 33.767615 0.41915832E+03 0.97827551E+04 9.206314 6.922001 -0.015594 1.977081 0.999561 28.702551 82.708965 0.612219 0.428663 -1.054583 -0.021647 0.013480 0.019457 0.032076 -0.030871 0.023314 -0.043949 0.063523 0.103866 -0.072624 -0.000839 0.073463 11.026533 9.771306 3.727268 -1.477362 15.775222 3.433454 7.533070 0.023201 47 C 1.690039 18.949312 11.726811 -0.019174 38.567195 0.41365955E+03 0.94832369E+04 9.730737 6.649971 0.149160 2.059479 0.999335 26.383327 71.842462 0.666446 0.400892 -1.088150 -0.016023 0.027117 0.026056 0.040878 0.010542 0.005461 -0.002998 -0.004415 -0.032487 -0.014833 -0.001402 0.016234 12.483164 11.113979 0.678633 -3.695403 16.512008 5.304932 9.823507 0.018270 48 C 0.532598 18.897144 12.460096 -0.090967 33.250210 0.40741020E+03 0.94443229E+04 9.065939 6.817197 -0.065759 1.960774 0.999477 28.730334 82.597287 0.617669 0.427771 -1.054787 0.006251 0.016317 -0.002282 0.017622 -0.000807 0.048336 -0.033763 -0.006873 0.026460 -0.057490 -0.003940 0.061431 10.581970 11.942765 0.141029 -4.805502 10.352291 3.059843 9.450855 0.017748 49 C 0.192436 19.951952 13.286839 -0.011672 39.273843 0.41594485E+03 0.95433114E+04 9.867253 6.665542 0.133658 2.054650 0.999246 26.323225 71.573845 0.666463 0.400559 -1.088998 0.036014 0.002836 -0.033170 0.049044 0.002792 0.014060 0.004812 -0.004419 -0.012646 -0.016533 0.001800 0.014733 12.959807 16.946905 3.592262 -6.669592 11.598048 1.125078 10.334468 0.025094 50 C 1.018390 21.100935 13.361606 -0.063905 33.987111 0.40515429E+03 0.93698161E+04 9.216642 6.788665 -0.008218 1.982263 0.999501 28.458386 81.457586 0.620892 0.426560 -1.056569 0.014797 -0.012847 -0.021706 0.029243 -0.038429 0.038977 -0.006986 -0.019956 0.084275 -0.062479 0.002805 0.059673 11.250416 14.512235 5.124448 -3.887912 11.825745 0.287536 7.413267 0.002405 51 C 2.148078 17.791370 10.878501 0.563835 24.072788 0.25046676E+03 0.51470022E+04 7.604669 5.548598 0.049372 2.075756 0.999680 21.796141 59.213972 0.646627 0.460944 -1.034117 -0.006475 -0.048544 -0.023585 0.054357 -0.012304 0.057368 -0.059226 0.031608 0.157869 -0.074933 -0.033706 0.108639 9.282099 7.443519 -0.209645 -2.025553 13.162951 4.251132 7.239826 -0.003870 52 C -1.041143 19.837094 14.152403 0.615153 24.668120 0.24749632E+03 0.50795920E+04 7.753094 5.534281 0.037883 2.075364 0.999597 21.628319 59.053949 0.643074 0.464071 -1.030586 -0.056979 -0.004299 0.030728 0.064879 -0.045528 0.078144 -0.045846 -0.032973 0.059509 -0.085984 -0.029830 0.115814 9.608025 12.323649 2.242988 -4.729762 8.055072 0.974395 8.445354 0.000751 53 C 4.663987 6.887228 6.090580 -0.140429 42.375548 0.49295201E+03 0.11827161E+05 10.441189 7.298645 -0.031428 1.985849 0.998085 28.399525 79.543026 0.629969 0.405239 -1.083417 0.050992 0.079726 0.011384 0.095320 -0.046065 0.019254 -0.036165 0.041854 0.139722 -0.077453 0.001764 0.075689 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0.032050 2.038399 0.996935 29.353026 78.603351 0.684447 0.358140 -1.139937 -0.048729 0.037810 -0.059493 0.085694 0.003705 0.015477 0.023413 0.033370 0.107397 -0.041684 -0.006321 0.048005 10.066545 15.473103 0.760024 -3.364265 7.481062 -0.525527 7.245470 0.106415 147 O 15.045621 16.087662 13.055351 -0.487759 29.011955 0.38368919E+03 0.84464748E+04 7.376453 5.906406 0.791572 2.339397 0.998964 25.267517 62.795941 0.816041 0.340956 -1.158038 0.004161 -0.032636 -0.019225 0.038106 0.029620 0.023416 -0.011403 -0.037009 -0.045701 -0.047979 0.005398 0.042581 8.688777 5.944199 1.634403 -0.575958 13.800013 2.702771 6.322120 0.073316 148 O 13.444125 14.899866 13.936731 -0.358538 20.726469 0.29754581E+03 0.61451984E+04 5.777177 5.184663 0.980264 2.411098 0.999585 23.898573 57.482169 0.875398 0.338781 -1.160179 0.013570 -0.003593 -0.011409 0.018090 -0.002807 -0.013972 0.002036 -0.017885 -0.012492 -0.019566 0.006163 0.013402 6.059436 6.645080 0.009756 -2.109288 5.692470 0.786239 5.840759 0.293326 149 O 0.936108 13.961186 10.103519 -0.559329 36.491902 0.49603823E+03 0.11675404E+05 8.663249 6.832673 0.369519 2.174384 0.997337 27.120181 70.313143 0.737313 0.352937 -1.144975 -0.042290 -0.020569 -0.004513 0.047243 0.016190 0.060791 -0.025857 -0.053101 0.099218 -0.084401 0.013759 0.070641 10.145374 11.549199 5.504313 -2.363971 12.633465 -1.520936 6.253460 0.022210 150 O 0.890143 11.756423 9.771815 -0.508202 26.832879 0.37843024E+03 0.82914081E+04 6.914959 5.824649 0.789342 2.332427 0.998848 25.493328 62.944211 0.831531 0.336190 -1.163606 -0.016541 0.010189 -0.002032 0.019533 -0.053758 0.008757 0.027355 -0.010307 0.035949 -0.067918 0.014223 0.053695 7.735099 9.390199 -1.718910 -3.092638 7.545206 1.732284 6.269892 0.033467 151 O 3.814652 14.743790 11.184755 -0.666688 34.159137 0.56686456E+03 0.13770091E+05 8.279780 7.289814 0.209259 2.106366 0.997496 28.411283 74.388115 0.717239 0.351548 -1.148192 0.008892 0.062496 0.048523 0.079620 0.011167 -0.026182 -0.013655 0.012184 -0.065317 -0.036348 -0.001786 0.038134 9.159604 10.216772 -4.430499 1.635511 9.888878 -0.458973 7.373163 0.116224 152 O 3.827211 12.315431 10.520485 -0.696921 33.639593 0.60589581E+03 0.15009390E+05 8.220517 7.574504 0.194212 2.078964 0.998477 29.597000 79.011174 0.696305 0.355093 -1.141950 -0.016938 -0.084961 0.041957 0.096259 0.005144 -0.020017 0.018310 -0.009118 -0.082235 -0.042123 0.017060 0.025063 8.773067 9.206093 2.207417 3.054868 7.921864 1.916499 9.191244 0.117838 153 O 5.655640 13.838653 9.731125 -0.689648 37.651958 0.62830476E+03 0.15700903E+05 8.929466 7.747110 0.032887 2.038704 0.996929 29.352948 78.611208 0.684245 0.358212 -1.139860 0.055461 0.065176 -0.001913 0.085600 -0.009041 -0.015629 -0.003218 -0.077679 -0.048344 -0.041703 -0.006266 0.047968 10.069938 8.465177 0.096312 -2.918644 6.013227 -0.273556 15.731410 0.105969 154 O 9.581036 11.164907 14.057507 -0.487708 28.995019 0.38343540E+03 0.84393442E+04 7.373045 5.903990 0.792601 2.339820 0.998965 25.262879 62.775091 0.816318 0.340903 -1.158103 -0.030956 0.021998 -0.002547 0.038061 0.006692 0.038089 -0.023801 -0.006292 0.010989 -0.048155 0.005562 0.042593 8.684526 10.928594 -4.048047 2.777442 7.172165 -1.366405 7.952817 0.073162 155 O 9.231634 11.103416 11.906538 -0.358698 20.739222 0.29777890E+03 0.61513192E+04 5.780085 5.187123 0.979514 2.410770 0.999582 23.904021 57.504515 0.875067 0.338837 -1.160112 -0.009201 0.006520 0.014418 0.018304 -0.009606 0.002012 0.008489 0.022107 0.008231 -0.019405 0.005987 0.013418 6.062544 5.877037 -1.375885 -0.976090 4.845801 0.865492 7.464795 0.293648 156 O 4.328052 3.528933 2.648453 -0.558584 36.453371 0.49544754E+03 0.11657774E+05 8.656979 6.828453 0.371388 2.175264 0.997342 27.104276 70.255680 0.737581 0.352922 -1.145012 0.000678 0.022574 -0.041827 0.047535 0.034737 0.047711 -0.011880 -0.068899 -0.126965 -0.084397 0.013702 0.070696 10.137336 8.020148 -1.151948 3.578744 5.726874 -1.532938 16.664985 0.022737 157 O 2.374927 4.227828 1.829906 -0.508178 26.804609 0.37798215E+03 0.82794296E+04 6.910421 5.821369 0.789560 2.332531 0.998849 25.491947 62.939837 0.831700 0.336210 -1.163548 0.016492 0.005915 -0.008771 0.019594 -0.008193 -0.034061 0.008407 0.023304 -0.170364 -0.067935 0.014195 0.053740 7.729316 9.276993 -2.024138 -2.756649 5.056240 0.918864 8.854714 0.033553 158 O 9.230253 9.482565 1.784327 -0.661613 34.007782 0.56378772E+03 0.13676280E+05 8.257045 7.271574 0.207532 2.107316 0.997466 28.327983 74.110444 0.717929 0.351700 -1.148105 -0.076597 -0.022658 0.014129 0.081118 0.003733 -0.014672 0.014094 -0.064107 -0.015397 -0.037648 -0.001474 0.039122 9.133515 7.494425 -0.044571 -0.939140 5.482187 -1.379745 14.423933 0.119666 159 O 11.118500 10.734011 0.685837 -0.695968 33.626508 0.60559793E+03 0.15000347E+05 8.219139 7.573281 0.192837 2.078615 0.998478 29.588661 78.987638 0.696264 0.355153 -1.141889 0.014037 0.086609 -0.039434 0.096194 0.017712 -0.027533 0.016418 -0.005291 -0.019031 -0.042602 0.017143 0.025459 8.771577 11.364639 2.095072 2.844648 7.230182 0.908228 7.719910 0.119622 160 O 10.731954 8.318025 0.138030 -0.688058 37.564709 0.62661836E+03 0.15647743E+05 8.915075 7.736298 0.073858 2.052365 0.996878 29.320391 78.488185 0.684799 0.358174 -1.139926 -0.040679 -0.074563 -0.011671 0.085735 0.011730 -0.033563 -0.027638 -0.015168 -0.022046 -0.042557 -0.006429 0.048985 10.052330 11.901458 -5.158912 0.143413 11.189591 0.727520 7.065942 0.107325 161 O 10.091807 19.725499 8.892880 -0.487764 29.007327 0.38361894E+03 0.84444940E+04 7.375504 5.905697 0.791929 2.339536 0.998965 25.266393 62.790370 0.816129 0.340937 -1.158061 -0.006532 0.001405 0.037474 0.038065 0.010143 0.036479 -0.022515 -0.010719 0.035695 -0.048065 0.005520 0.042545 8.687683 6.518013 -0.872487 1.235977 4.932314 -0.823732 14.612723 0.073218 162 O 11.942008 18.857748 9.652045 -0.359149 20.753591 0.29803608E+03 0.61580324E+04 5.783050 5.189592 0.978654 2.410359 0.999580 23.911346 57.530870 0.874790 0.338867 -1.160072 -0.014513 0.008179 0.007580 0.018303 -0.005633 -0.000038 0.008778 0.020623 0.030516 -0.019301 0.005999 0.013302 6.065829 7.101740 -1.730060 -0.901356 4.817270 0.445407 6.278475 0.292921 163 O 6.918375 21.810977 11.988493 -0.559041 36.477629 0.49583816E+03 0.11669381E+05 8.660572 6.831019 0.369476 2.174415 0.997338 27.115830 70.295199 0.737456 0.352909 -1.145011 0.022238 -0.036217 0.020807 0.047319 0.066256 0.026042 -0.029803 -0.025289 -0.014670 -0.084289 0.013761 0.070528 10.141526 12.341309 -3.894635 4.843115 7.468499 -2.252777 10.614769 0.022802 164 O 7.421244 22.010030 14.151972 -0.508039 26.792014 0.37777107E+03 0.82736102E+04 6.908047 5.819566 0.790245 2.332840 0.998849 25.487819 62.924089 0.831871 0.336189 -1.163572 0.002201 -0.017498 -0.008446 0.019555 0.017917 -0.042048 0.030666 -0.044969 0.061593 -0.067927 0.014199 0.053728 7.726414 7.800342 -2.978737 -1.924075 6.802423 2.135827 8.576476 0.033588 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 6.872847 The total net atomic charge of the unit cell is 0.000002 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= 452021 The rms potential error without charges in kcal/mol is= 3.55171 The rms potential error with partial charges in kcal/mol is= 0.52406 The RRMSE value at monopole order= 0.14755 The rms potential error with partial charges and cloud penetration in kcal/mol is= 0.51968 The RRMSE value at monopole order with cloud penetration is= 0.14632 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.35359 The RRMSE value at dipole order= 0.09955 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.34440 The RRMSE value at dipole order with cloud penetration= 0.09697 ****************************************************** 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.