102 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 15.330100 0.000000 0.000000 }, { -3.197251 14.992983 0.000000 }, { -3.197251 -3.950955 14.463039 }] Zn -1.052938 -1.301153 6.024290 1.058099 Zn 6.238501 0.253746 0.332361 1.058099 Zn -1.052938 6.154234 0.332361 1.058099 Zn 9.988536 12.343181 8.438749 1.058099 Zn 9.988536 4.887794 14.130678 1.058099 Zn 2.697097 10.788282 14.130678 1.058099 H 3.031548 -1.738081 7.141849 0.137024 H 6.553597 4.497265 0.205375 0.137023 H -2.332120 6.203630 4.392425 0.137025 H 11.267718 8.439641 7.321190 0.137024 H 5.904050 3.694597 14.257664 0.137024 H 2.382001 12.029033 10.070614 0.137025 H 5.904050 12.780109 7.321190 0.137023 H 2.382001 6.544763 14.257664 0.137022 H 11.267718 4.838398 10.070614 0.137024 H -2.332120 2.602387 7.141849 0.137023 H 3.031548 7.347431 0.205375 0.137022 H 6.553597 -0.987005 4.392425 0.137024 H 1.605965 -2.926670 10.713496 0.128879 H 10.526884 3.886931 0.000000 0.128879 H -3.197251 10.081767 3.749543 0.128879 H 10.526884 -1.024285 3.749543 0.128879 H 1.605965 11.106052 0.000000 0.128879 H -3.197251 0.960261 10.713496 0.128879 C 2.112659 -2.323641 8.856731 -0.012638 C 3.172189 -2.064785 8.000809 -0.154040 C 0.703773 -2.094481 8.362529 0.636242 C 8.514045 3.975781 0.092419 -0.012641 C 7.418843 4.825582 0.116572 -0.154034 C 8.282572 2.485855 0.183247 0.636242 C -2.713160 8.126901 3.859607 -0.012634 C -2.680972 7.013938 4.685735 -0.154058 C -2.195201 8.000678 2.446278 0.636242 C 11.648758 9.460447 5.606308 -0.012638 C 11.616570 8.370230 6.462230 -0.154040 C 11.130799 10.790557 6.100510 0.636242 C 6.822939 1.886022 14.370620 -0.012641 C 5.763409 2.779904 14.346467 -0.154036 C 8.231825 2.423144 14.279792 0.636242 C 0.421553 12.000575 10.603432 -0.012634 C 1.516755 12.201215 9.777304 -0.154058 C 0.653026 11.520331 12.016761 0.636242 C 6.822939 13.365669 5.606308 -0.012635 C 5.763409 13.106813 6.462230 -0.154044 C 8.231825 13.136509 6.100510 0.636242 C 0.421553 7.066247 14.370620 -0.012633 C 1.516755 6.216446 14.346467 -0.154036 C 0.653026 8.556173 14.279792 0.636243 C 11.648758 2.915127 10.603432 -0.012631 C 11.616570 4.028090 9.777304 -0.154062 C 11.130799 3.041350 12.016761 0.636242 C -2.713160 1.581581 8.856731 -0.012635 C -2.680972 2.671798 8.000809 -0.154044 C -2.195201 0.251471 8.362529 0.636242 C 2.112659 9.156006 0.092419 -0.012630 C 3.172189 8.262124 0.116572 -0.154053 C 0.703773 8.618884 0.183247 0.636243 C 8.514045 -0.958547 3.859607 -0.012631 C 7.418843 -1.159187 4.685735 -0.154062 C 8.282572 -0.478303 2.446278 0.636242 C 4.465106 -2.316959 8.481560 0.152406 C 2.329273 -2.772425 10.148859 -0.125746 C 5.621366 -2.070419 7.579066 -0.109346 C 7.667743 6.200648 0.000000 0.152480 C 9.803576 4.472257 0.000000 -0.125747 C 6.511637 7.136210 0.000000 -0.109533 C -3.197251 7.158339 5.981479 0.152406 C -3.197251 9.342196 4.314180 -0.125747 C -3.197219 5.976087 6.883973 -0.109346 C 7.667743 -1.633996 5.981479 0.152365 C 9.803576 -1.178530 4.314180 -0.125745 C 6.511483 -1.880536 6.883973 -0.108988 C 4.465106 8.792335 0.000000 0.152316 C 2.329273 10.520726 0.000000 -0.125743 C 5.621244 7.856623 0.000000 -0.108865 C -3.197251 3.883689 8.481560 0.152365 C -3.197251 1.699832 10.148859 -0.125745 C -3.197283 5.065941 7.579066 -0.108988 O 0.565058 -1.584104 7.227470 -0.594123 O -0.208030 -2.519544 9.088140 -0.564683 O 7.109104 2.093779 0.376473 -0.594123 O 9.266858 1.763449 -0.035579 -0.564684 O -1.667117 6.913439 2.118980 -0.594122 O -2.420751 8.958998 1.691742 -0.564684 O 10.602715 10.819777 7.235569 -0.594123 O -3.973751 11.770960 5.374899 -0.564683 O 8.370540 3.652578 14.086566 -0.594123 O 12.340879 5.562123 0.035579 -0.564684 O 1.826494 11.230615 12.344059 -0.594122 O 2.865991 -3.451929 12.771297 -0.564684 O 8.370540 12.626132 7.235569 -0.594122 O 12.340879 -1.431411 5.374899 -0.564684 O 1.826494 8.948249 14.086566 -0.594121 O 2.865991 13.229534 0.035579 -0.564684 O 10.602715 4.128589 12.344059 -0.594121 O -3.973751 2.083030 12.771297 -0.564684 O -1.667117 0.222251 7.227470 -0.594122 O -2.420751 -0.728932 9.088140 -0.564684 O 0.565058 7.389450 0.376473 -0.594120 O -0.208030 9.430860 -0.035579 -0.564685 O 7.109104 -0.188587 2.118980 -0.594121 O 9.266858 -0.499026 1.691742 -0.564684 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 -1.052938 -1.301153 6.024290 1.058099 70.871654 0.12276219E+04 0.35170066E+05 14.301393 11.630282 0.386387 2.036503 0.996781 40.953385 106.201146 0.517429 0.413187 -1.134277 0.097289 0.120223 -0.166472 0.227226 0.053086 -0.079869 -0.098696 -0.022642 0.127469 -0.089290 -0.075525 0.164815 18.210073 21.602809 -4.602800 3.241210 19.639728 4.005269 13.387683 -0.000003 2 Zn 6.238501 0.253746 0.332361 1.058099 70.871812 0.12276233E+04 0.35170114E+05 14.301416 11.630289 0.386386 2.036503 0.996781 40.953399 106.201200 0.517428 0.413187 -1.134277 -0.208332 0.055050 0.072105 0.227226 -0.058313 -0.076380 0.014553 0.185290 -0.169389 -0.089290 -0.075525 0.164815 18.210165 10.442214 1.959547 2.566683 22.946303 -3.119314 21.241978 -0.000003 3 Zn -1.052938 6.154234 0.332361 1.058099 70.871866 0.12276233E+04 0.35170116E+05 14.301421 11.630288 0.386386 2.036502 0.996781 40.953409 106.201219 0.517429 0.413187 -1.134277 0.097289 -0.192269 0.072105 0.227226 -0.091035 0.030163 -0.071665 -0.121594 -0.169389 -0.089290 -0.075525 0.164815 18.210190 21.603100 4.339581 -3.586025 11.785505 1.859679 21.241965 -0.000003 4 Zn 9.988536 12.343181 8.438749 1.058099 70.871645 0.12276218E+04 0.35170060E+05 14.301392 11.630281 0.386387 2.036503 0.996781 40.953384 106.201140 0.517429 0.413187 -1.134277 -0.097289 -0.120223 0.166472 0.227226 0.053086 -0.079869 -0.098696 -0.022641 0.127469 -0.089290 -0.075525 0.164815 18.210071 21.602816 -4.602797 3.241207 19.639714 4.005270 13.387682 -0.000003 5 Zn 9.988536 4.887794 14.130678 1.058099 70.871926 0.12276247E+04 0.35170166E+05 14.301431 11.630296 0.386386 2.036502 0.996781 40.953415 106.201268 0.517428 0.413188 -1.134277 -0.097289 0.192269 -0.072105 0.227226 -0.091035 0.030163 -0.071665 -0.121594 -0.169389 -0.089290 -0.075525 0.164815 18.210196 21.603067 4.339596 -3.586031 11.785523 1.859677 21.241999 -0.000003 6 Zn 2.697097 10.788282 14.130678 1.058099 70.871831 0.12276232E+04 0.35170111E+05 14.301417 11.630287 0.386386 2.036503 0.996781 40.953403 106.201203 0.517429 0.413187 -1.134277 0.208331 -0.055050 -0.072105 0.227226 -0.058314 -0.076380 0.014553 0.185290 -0.169389 -0.089290 -0.075525 0.164815 18.210173 10.442224 1.959533 2.566685 22.946331 -3.119309 21.241964 -0.000003 7 H 3.031548 -1.738081 7.141849 0.137024 1.172281 0.87228472E+01 0.86404677E+02 1.760733 1.672840 -1.074998 2.386845 0.997698 3.275831 8.838526 0.513979 1.203045 -0.729144 -0.005067 0.014309 -0.037055 0.040044 0.001305 -0.001715 -0.007488 0.000343 0.036145 -0.009017 -0.005914 0.014931 1.783562 1.763173 -0.042542 0.109842 1.466198 -0.251908 2.121314 0.000000 8 H 6.553597 4.497265 0.205375 0.137023 1.172295 0.87230171E+01 0.86406792E+02 1.760745 1.672855 -1.075062 2.386814 0.997697 3.275870 8.838657 0.513977 1.203043 -0.729144 -0.037590 -0.013197 0.004038 0.040044 0.002347 -0.001939 0.000411 0.020292 -0.026204 -0.009016 -0.005915 0.014931 1.783573 2.136913 0.196868 -0.046756 1.830179 -0.022337 1.383626 0.000000 9 H -2.332120 6.203630 4.392425 0.137025 1.172300 0.87229864E+01 0.86406353E+02 1.760745 1.672848 -1.075131 2.386783 0.997697 3.275862 8.838609 0.513981 1.203037 -0.729146 0.015051 -0.035226 -0.011668 0.040045 -0.007015 -0.000753 0.001631 -0.019199 -0.017332 -0.009015 -0.005917 0.014932 1.783579 1.496479 -0.233560 -0.166869 2.066446 0.145995 1.787811 0.000000 10 H 11.267718 8.439641 7.321190 0.137024 1.172281 0.87228426E+01 0.86404619E+02 1.760733 1.672840 -1.074998 2.386845 0.997698 3.275830 8.838522 0.513979 1.203045 -0.729144 -0.015051 0.001971 0.037055 0.040044 0.001121 -0.006966 -0.003239 -0.001378 0.036145 -0.009017 -0.005914 0.014931 1.783562 1.496470 -0.099416 -0.269277 1.732900 0.054889 2.121314 0.000000 11 H 5.904050 3.694597 14.257664 0.137024 1.172280 0.87228565E+01 0.86404702E+02 1.760721 1.672832 -1.075063 2.386813 0.997697 3.275842 8.838522 0.513984 1.203033 -0.729147 0.005067 0.039516 -0.004038 0.040044 -0.001998 0.000806 -0.001811 -0.020441 -0.026206 -0.009017 -0.005915 0.014931 1.783548 1.763183 0.117181 -0.012094 2.203851 -0.050385 1.383610 0.000000 12 H 2.382001 12.029033 10.070614 0.137025 1.172300 0.87229865E+01 0.86406353E+02 1.760745 1.672848 -1.075131 2.386783 0.997697 3.275862 8.838608 0.513981 1.203036 -0.729146 0.037591 -0.007373 0.011668 0.040045 -0.002489 0.001752 -0.000396 0.023252 -0.017332 -0.009015 -0.005917 0.014932 1.783578 2.136933 -0.096982 0.177586 1.425990 -0.132751 1.787811 0.000000 13 H 5.904050 12.780109 7.321190 0.137023 1.172316 0.87231703E+01 0.86408745E+02 1.760773 1.672875 -1.075040 2.386823 0.997697 3.275883 8.838733 0.513971 1.203051 -0.729143 0.005069 -0.014309 0.037056 0.040045 0.001304 -0.001714 -0.007489 0.000340 0.036147 -0.009017 -0.005916 0.014932 1.783604 1.763215 -0.042543 0.109845 1.466228 -0.251917 2.121368 0.000000 14 H 2.382001 6.544763 14.257664 0.137022 1.172359 0.87235722E+01 0.86413848E+02 1.760827 1.672922 -1.075082 2.386803 0.997697 3.275944 8.838997 0.513959 1.203063 -0.729140 0.037591 0.013200 -0.004039 0.040045 0.002349 -0.001939 0.000411 0.020296 -0.026202 -0.009016 -0.005917 0.014933 1.783660 2.137046 0.196889 -0.046760 1.830253 -0.022337 1.383682 0.000000 15 H 11.267718 4.838398 10.070614 0.137024 1.172336 0.87233249E+01 0.86410615E+02 1.760787 1.672884 -1.075173 2.386762 0.997696 3.275917 8.838827 0.513973 1.203042 -0.729144 -0.015052 0.035226 0.011670 0.040045 -0.007015 -0.000753 0.001633 -0.019198 -0.017336 -0.009014 -0.005919 0.014933 1.783622 1.496511 -0.233568 -0.166876 2.066500 0.145999 1.787855 0.000000 16 H -2.332120 2.602387 7.141849 0.137023 1.172316 0.87231697E+01 0.86408735E+02 1.760773 1.672875 -1.075040 2.386823 0.997697 3.275883 8.838732 0.513971 1.203051 -0.729143 0.015052 -0.001973 -0.037056 0.040045 0.001122 -0.006967 -0.003238 -0.001375 0.036147 -0.009017 -0.005916 0.014932 1.783604 1.496501 -0.099420 -0.269287 1.732941 0.054890 2.121368 0.000000 17 H 3.031548 7.347431 0.205375 0.137022 1.172394 0.87238940E+01 0.86417904E+02 1.760866 1.672955 -1.075214 2.386742 0.997695 3.276005 8.839230 0.513953 1.203067 -0.729139 -0.005071 -0.039518 0.004038 0.040046 -0.001995 0.000806 -0.001811 -0.020450 -0.026193 -0.009013 -0.005920 0.014933 1.783705 1.763344 0.117178 -0.012095 2.204066 -0.050391 1.383706 0.000000 18 H 6.553597 -0.987005 4.392425 0.137024 1.172336 0.87233188E+01 0.86410533E+02 1.760785 1.672883 -1.075173 2.386762 0.997696 3.275916 8.838821 0.513973 1.203042 -0.729145 -0.037591 0.007374 -0.011670 0.040045 -0.002489 0.001754 -0.000396 0.023252 -0.017336 -0.009014 -0.005919 0.014933 1.783621 2.136989 -0.096985 0.177593 1.426019 -0.132756 1.787854 0.000000 19 H 1.605965 -2.926670 10.713496 0.128879 1.165969 0.87329465E+01 0.86576156E+02 1.743860 1.661362 -1.220970 2.307957 0.995949 3.407024 9.212415 0.521278 1.185220 -0.731478 -0.031749 -0.006770 0.024785 0.040843 0.001418 -0.011004 -0.003058 0.008952 -0.003126 -0.009879 -0.004010 0.013889 1.776917 2.023484 0.051315 -0.199848 1.412907 -0.146666 1.894360 0.000001 20 H 10.526884 3.886931 0.000000 0.128879 1.165975 0.87329874E+01 0.86576680E+02 1.743868 1.661367 -1.220971 2.307956 0.995949 3.407031 9.212446 0.521277 1.185222 -0.731478 0.031749 -0.025693 -0.000000 0.040843 -0.010988 -0.001532 -0.001893 0.004686 -0.015924 -0.009879 -0.004010 0.013890 1.776928 2.023500 -0.206314 -0.003163 1.935505 -0.003908 1.371779 0.000001 21 H -3.197251 10.081767 3.749543 0.128879 1.165971 0.87329661E+01 0.86576391E+02 1.743862 1.661363 -1.220966 2.307959 0.995949 3.407025 9.212417 0.521278 1.185219 -0.731478 0.000000 0.032463 -0.024784 0.040843 -0.000532 -0.000696 -0.011400 -0.009330 -0.003126 -0.009879 -0.004010 0.013889 1.776919 1.418533 -0.077691 -0.101761 2.017861 -0.226042 1.894362 0.000001 22 H 10.526884 -1.024285 3.749543 0.128879 1.165970 0.87329583E+01 0.86576286E+02 1.743860 1.661362 -1.220970 2.307957 0.995949 3.407026 9.212415 0.521279 1.185218 -0.731478 0.031749 0.006770 -0.024784 0.040843 0.001418 -0.011004 -0.003059 0.008952 -0.003126 -0.009879 -0.004010 0.013890 1.776917 2.023485 0.051315 -0.199848 1.412907 -0.146667 1.894360 0.000001 23 H 1.605965 11.106052 0.000000 0.128879 1.165973 0.87329722E+01 0.86576448E+02 1.743862 1.661362 -1.220971 2.307956 0.995949 3.407027 9.212416 0.521279 1.185217 -0.731479 -0.031749 0.025693 0.000000 0.040843 -0.010989 -0.001532 -0.001893 0.004686 -0.015925 -0.009879 -0.004010 0.013890 1.776921 2.023489 -0.206311 -0.003163 1.935499 -0.003908 1.371775 0.000001 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0.39639582E+03 0.90635879E+04 11.259031 6.695351 -0.238325 1.945947 0.998624 25.822623 72.088809 0.631664 0.424081 -1.064381 -0.023538 -0.005028 0.018380 0.030284 0.004262 -0.026457 -0.015465 0.054969 0.021930 -0.037073 -0.008334 0.045406 16.871381 24.169523 2.081583 -8.275062 7.037797 -3.899138 19.406824 0.000000 71 C 9.803576 -1.178530 4.314180 -0.125745 36.763825 0.43665071E+03 0.10315573E+05 9.753968 7.077618 -0.177822 1.911435 0.999278 29.884194 87.185839 0.602665 0.430201 -1.051610 -0.013020 -0.002777 0.010164 0.016749 0.012000 -0.026764 0.021139 -0.044560 -0.054680 -0.049565 0.010285 0.039281 12.161553 14.586548 -1.609799 4.831487 6.125053 -3.249534 15.773058 0.000004 72 C 6.511483 -1.880536 6.883973 -0.108988 82.136745 0.46969035E+03 0.11176537E+05 15.621467 7.224699 0.366099 2.067751 0.999727 29.784015 84.126450 0.617663 0.416734 -1.071743 0.108737 0.023194 -0.085028 0.139969 -0.024522 0.072941 -0.006497 -0.029329 0.029347 -0.081775 0.005738 0.076036 26.268971 40.693753 6.897884 -24.911210 9.859311 -5.301745 28.253849 -0.000000 73 C 4.465106 8.792335 0.000000 0.152316 46.328220 0.39642760E+03 0.90645150E+04 11.259658 6.695637 -0.238383 1.945913 0.998624 25.823851 72.093516 0.631647 0.424083 -1.064378 0.023522 -0.019028 -0.000007 0.030255 -0.026617 -0.002867 -0.003536 0.011391 -0.108934 -0.037052 -0.008323 0.045375 16.872646 24.170399 -8.532199 -0.172634 20.532820 -0.213343 5.914718 0.000000 74 C 2.329273 10.520726 0.000000 -0.125743 36.763643 0.43664820E+03 0.10315496E+05 9.753930 7.077592 -0.177812 1.911439 0.999278 29.884092 87.185392 0.602666 0.430200 -1.051611 0.013021 -0.010537 0.000000 0.016751 -0.028981 0.004523 0.005589 0.012360 0.116086 -0.049566 0.010285 0.039281 12.161516 14.586423 5.084761 -0.279699 16.755205 -0.345637 5.142920 0.000004 75 C 5.621244 7.856623 0.000000 -0.108865 82.140101 0.46969945E+03 0.11176718E+05 15.621598 7.224580 0.366575 2.067899 0.999726 29.782772 84.120598 0.617697 0.416712 -1.071766 -0.108760 0.087928 -0.000011 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7.109104 2.093779 0.376473 -0.594123 32.166615 0.48272435E+03 0.11270470E+05 7.935909 6.674430 0.524798 2.207604 0.998940 27.560520 70.867187 0.758059 0.346067 -1.152100 0.025466 0.026523 -0.003374 0.036924 0.049884 0.010488 -0.018344 0.091593 0.132617 -0.093039 0.044145 0.048894 9.245148 8.670345 4.144493 -0.382519 13.313582 -0.613755 5.751516 0.000000 82 O 9.266858 1.763449 -0.035579 -0.564684 28.821872 0.43628344E+03 0.99267249E+04 7.328143 6.314884 0.583226 2.237356 0.999142 26.802953 67.921839 0.785372 0.342763 -1.155460 -0.010401 0.029473 0.010767 0.033057 -0.056739 0.008498 0.013765 0.000455 0.129941 -0.080404 0.033909 0.046495 8.348257 6.472978 -1.275515 -0.081565 13.275872 0.370706 5.295920 0.000001 83 O -1.667117 6.913439 2.118980 -0.594122 32.166515 0.48272214E+03 0.11270405E+05 7.935892 6.674414 0.524803 2.207607 0.998940 27.560482 70.867052 0.758060 0.346067 -1.152100 -0.015331 0.022769 0.024698 0.036925 0.001734 0.001808 0.052414 0.022605 -0.208316 -0.093037 0.044144 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6.674415 0.524804 2.207607 0.998940 27.560481 70.867047 0.758060 0.346067 -1.152100 -0.025466 0.010245 -0.024698 0.036925 -0.003028 0.050884 0.012700 -0.022054 -0.208316 -0.093037 0.044144 0.048893 9.245122 8.670386 -1.461167 3.897213 6.588673 -2.450801 12.476306 0.000000 90 O 2.865991 -3.451929 12.771297 -0.564684 28.821784 0.43628282E+03 0.99267066E+04 7.328121 6.314877 0.583229 2.237356 0.999142 26.802951 67.921805 0.785373 0.342762 -1.155460 0.010401 -0.002619 -0.031268 0.033056 0.023149 -0.052495 0.028427 -0.053217 -0.031078 -0.080404 0.033909 0.046495 8.348198 6.472942 0.257428 -1.251875 5.661584 -1.709304 12.910067 0.000001 91 O 8.370540 12.626132 7.235569 -0.594122 32.166471 0.48272190E+03 0.11270397E+05 7.935881 6.674409 0.524806 2.207608 0.998940 27.560467 70.866966 0.758061 0.346067 -1.152100 -0.020630 0.011275 -0.028472 0.036924 -0.026496 0.020607 0.006593 -0.124912 0.130850 -0.093038 0.044144 0.048894 9.245094 11.420692 -1.748789 4.426645 6.340898 -1.655516 9.973693 0.000000 92 O 12.340879 -1.431411 5.374899 -0.564684 28.821729 0.43628239E+03 0.99266937E+04 7.328110 6.314873 0.583224 2.237355 0.999142 26.802939 67.921752 0.785374 0.342762 -1.155460 -0.030994 -0.011447 0.001045 0.033056 0.024952 -0.046982 0.031976 -0.030243 -0.098418 -0.080404 0.033909 0.046495 8.348165 13.500084 0.307353 0.315234 5.363293 -0.244278 6.181116 0.000001 93 O 1.826494 8.948249 14.086566 -0.594121 32.166450 0.48272097E+03 0.11270368E+05 7.935876 6.674401 0.524812 2.207610 0.998940 27.560429 70.866813 0.758061 0.346067 -1.152101 -0.025465 -0.026524 0.003374 0.036924 0.049882 0.010488 -0.018344 0.091591 0.132616 -0.093037 0.044143 0.048894 9.245112 8.670351 4.144501 -0.382521 13.313494 -0.613751 5.751491 0.000000 94 O 2.865991 13.229534 0.035579 -0.564684 28.821771 0.43628247E+03 0.99266961E+04 7.328120 6.314874 0.583227 2.237356 0.999142 26.802943 67.921766 0.785373 0.342762 -1.155460 0.010401 -0.029472 -0.010767 0.033056 -0.056740 0.008497 0.013765 0.000456 0.129941 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-1.152100 -0.015330 0.017824 0.028472 0.036924 0.001288 0.002150 0.021529 0.135662 0.130850 -0.093038 0.044144 0.048894 9.245092 7.275269 -2.632798 -2.542332 10.486317 3.984023 9.973690 0.000000 98 O -2.420751 -0.728932 9.088140 -0.564684 28.821721 0.43628224E+03 0.99266898E+04 7.328109 6.314872 0.583223 2.237355 0.999142 26.802937 67.921747 0.785374 0.342762 -1.155460 0.004731 0.032700 -0.001045 0.033057 0.028950 0.041071 -0.039279 0.007253 -0.098418 -0.080403 0.033909 0.046495 8.348163 5.591836 -1.379076 -0.304651 13.271538 0.257355 6.181116 0.000001 99 O 0.565058 7.389450 0.376473 -0.594120 32.166341 0.48271904E+03 0.11270311E+05 7.935856 6.674387 0.524819 2.207613 0.998940 27.560387 70.866651 0.758063 0.346066 -1.152101 0.020631 0.030437 -0.003374 0.036925 0.026860 -0.020129 0.006432 -0.124319 0.132612 -0.093035 0.044142 0.048893 9.245089 11.420790 4.731003 -0.520476 10.563001 -0.502111 5.751477 0.000000 100 O -0.208030 9.430860 -0.035579 -0.564685 28.821826 0.43628302E+03 0.99267119E+04 7.328130 6.314878 0.583224 2.237355 0.999142 26.802958 67.921813 0.785373 0.342762 -1.155460 0.030993 -0.004025 0.010767 0.033056 -0.051897 0.011690 0.011182 0.045877 0.129941 -0.080404 0.033909 0.046495 8.348229 13.500239 0.223070 0.379562 6.248533 -0.002457 5.295914 0.000001 101 O 7.109104 -0.188587 2.118980 -0.594121 32.166433 0.48272072E+03 0.11270362E+05 7.935876 6.674402 0.524811 2.207610 0.998940 27.560437 70.866867 0.758061 0.346067 -1.152100 0.025466 -0.010244 0.024698 0.036925 -0.003028 0.050883 0.012700 -0.022054 -0.208314 -0.093036 0.044143 0.048893 9.245108 8.670376 -1.461168 3.897215 6.588663 -2.450805 12.476284 0.000000 102 O 9.266858 -0.499026 1.691742 -0.564684 28.821764 0.43628243E+03 0.99266949E+04 7.328116 6.314873 0.583229 2.237356 0.999142 26.802950 67.921780 0.785374 0.342762 -1.155460 -0.010401 0.002620 0.031268 0.033056 0.023149 -0.052495 0.028427 -0.053217 -0.031078 -0.080404 0.033909 0.046495 8.348188 6.472939 0.257423 -1.251863 5.661584 -1.709305 12.910041 0.000001 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 0.000063 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= 435399 The rms potential error without charges in kcal/mol is= 6.36796 The rms potential error with partial charges in kcal/mol is= 1.56775 The RRMSE value at monopole order= 0.24619 The rms potential error with partial charges and cloud penetration in kcal/mol is= 1.57534 The RRMSE value at monopole order with cloud penetration is= 0.24739 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.33463 The RRMSE value at dipole order= 0.05255 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.32716 The RRMSE value at dipole order with cloud penetration= 0.05138 ****************************************************** 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.