69 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 11.950000 0.000000 0.000000 }, { 4.195659 11.364218 0.000000 }, { 2.097822 5.682103 12.252970 }] Fe 0.000000 0.000000 0.000000 0.269929 Fe 12.593368 10.168475 0.000000 0.879069 Fe 3.552291 1.195743 0.000000 0.879073 H 2.592995 4.255896 7.043007 0.118258 H 15.536598 13.304086 7.437553 0.119806 H 13.552655 7.108315 7.043007 0.117891 H 4.804710 9.424342 7.437553 0.120690 H 15.650486 12.790425 5.209963 0.118260 H 2.706883 3.742235 4.815417 0.119805 H 4.690826 9.938006 5.209963 0.117893 H 13.438771 7.621979 4.815417 0.120696 H 10.320012 5.308226 0.000000 0.113380 H 6.718340 3.861561 0.000000 0.107855 H 5.825647 6.055992 0.000000 0.113377 H 9.427319 7.502657 0.000000 0.107855 C 1.954627 3.688822 6.675418 -0.118063 C 17.108950 14.568924 7.474312 0.048947 C 16.204504 13.682515 6.910675 -0.113118 C 16.978865 15.025765 8.858897 0.244678 C 14.191024 7.675390 6.675418 -0.116905 C 3.232359 8.159505 7.474312 0.050575 C 4.136805 9.045914 6.910675 -0.115853 C 3.362442 7.702663 8.858897 0.244410 C 16.288854 13.357499 5.577552 -0.118055 C 1.134531 2.477397 4.778658 0.048949 C 2.038977 3.363806 5.342295 -0.113110 C 1.264616 2.020556 3.394073 0.244670 C 4.052457 9.370931 5.577552 -0.116896 C 15.011122 8.886816 4.778658 0.050571 C 14.106676 8.000407 5.342295 -0.115846 C 14.881039 9.343658 3.394073 0.244419 C 9.398570 5.430960 0.000000 -0.119551 C 8.573076 4.357041 0.000000 0.063318 C 7.303473 4.585462 0.000000 -0.127122 C 9.041551 2.994471 0.000000 0.251566 C 6.747089 5.933258 0.000000 -0.119547 C 7.572583 7.007177 0.000000 0.063318 C 8.842186 6.778756 0.000000 -0.127112 C 7.104108 8.369747 0.000000 0.251560 C 8.072822 5.682103 11.485934 0.477717 C 10.170659 11.364218 0.767036 0.477719 N 5.998413 15.580338 9.581087 -0.223837 N 17.402575 15.872398 10.732131 0.046964 N 16.107475 15.546245 10.711546 -0.102861 N 15.827544 14.975762 9.545554 -0.228622 N 14.342894 7.148088 9.581087 -0.225444 N 2.938730 6.856027 10.732131 0.048653 N 4.233830 7.182181 10.711546 -0.102490 N 4.513763 7.752665 9.545554 -0.229176 N 12.245068 1.465983 2.671883 -0.223835 N 0.840906 1.173923 1.520839 0.046965 N 2.136006 1.500076 1.541424 -0.102868 N 2.415937 2.070559 2.707416 -0.228620 N 3.900587 9.898233 2.671883 -0.225445 N 15.304751 10.190294 1.520839 0.048651 N 14.009651 9.864140 1.541424 -0.102478 N 13.729718 9.293656 2.707416 -0.229176 N 10.370390 2.631953 0.000000 -0.249752 N 10.314148 1.327341 0.000000 0.056878 N 9.088417 0.897773 0.000000 -0.073606 N 8.261365 1.936463 0.000000 -0.229751 N 5.775269 8.732265 0.000000 -0.249745 N 5.831511 10.036877 0.000000 0.056880 N 7.057242 10.466445 0.000000 -0.073609 N 7.884294 9.427755 0.000000 -0.229743 O 9.017665 5.127530 10.916416 -0.435121 O 7.127981 6.236677 10.916416 -0.434382 O 9.225816 11.918791 1.336554 -0.435130 O 11.115500 10.809644 1.336554 -0.434378 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 Fe 0.000000 0.000000 0.000000 0.269929 161.044452 0.26532344E+04 0.93067186E+05 24.696275 17.392751 0.630838 1.916251 0.993847 67.639072 200.366755 0.408407 0.427555 -1.113713 -0.000002 0.000000 0.000000 0.000002 -0.005217 -0.000565 0.000622 -0.004074 0.071921 -0.017588 -0.006409 0.023997 35.743631 34.467273 -4.755957 0.008425 30.737086 0.006157 42.026533 0.897610 2 Fe 12.593368 10.168475 0.000000 0.879069 166.190408 0.33035053E+04 0.12033444E+06 23.123540 17.750389 0.566475 1.965690 0.996619 54.464189 155.505227 0.470131 0.357661 -1.184566 -0.128249 -0.164264 -0.000330 0.208400 0.127974 -0.000069 0.000328 -0.328819 0.188085 -0.239693 0.062694 0.176999 30.146862 45.959093 -6.936425 -0.002733 21.290371 0.000264 23.191122 4.215448 3 Fe 3.552291 1.195743 0.000000 0.879073 166.191203 0.33035277E+04 0.12033505E+06 23.123126 17.750056 0.566576 1.965716 0.996618 54.465687 155.507626 0.470153 0.357646 -1.184583 0.128252 0.164256 0.000331 0.208395 0.127981 -0.000100 0.000349 -0.328818 0.188298 -0.239733 0.062765 0.176967 30.146331 45.958247 -6.936327 -0.002703 21.289966 0.000254 23.190781 4.215496 4 H 2.592995 4.255896 7.043007 0.118258 1.220406 0.88931984E+01 0.88619560E+02 1.814441 1.690261 -0.993422 2.413742 0.997836 3.373151 9.162201 0.510215 1.204706 -0.728066 0.030087 0.020433 0.013534 0.038806 0.013875 -0.004145 0.004035 0.015976 -0.010202 -0.016661 -0.001171 0.017832 1.880073 1.816465 0.458429 0.259084 1.941150 0.359508 1.882603 -0.000054 5 H 15.536598 13.304086 7.437553 0.119806 1.257135 0.93487995E+01 0.93927961E+02 1.825974 1.716418 -0.970108 2.424749 0.998143 3.328750 8.952885 0.515876 1.181739 -0.734713 -0.029856 -0.017969 0.019031 0.039704 0.017121 -0.000034 -0.001903 0.009705 0.000081 -0.017934 0.000074 0.017859 1.857391 1.887769 0.317863 -0.399571 1.691342 -0.105174 1.993060 -0.000084 6 H 13.552655 7.108315 7.043007 0.117891 1.216782 0.88588532E+01 0.88169429E+02 1.808705 1.685318 -0.989868 2.415118 0.997915 3.369065 9.137879 0.511856 1.202313 -0.728614 -0.030084 -0.021018 0.013267 0.039023 0.013783 0.003868 -0.004190 0.015982 -0.010085 -0.016597 -0.001095 0.017692 1.873915 1.810613 0.456060 -0.257807 1.934709 -0.357672 1.876424 -0.000058 7 H 4.804710 9.424342 7.437553 0.120690 1.256492 0.93463616E+01 0.93928054E+02 1.828372 1.718611 -0.984905 2.419510 0.998001 3.326364 8.957201 0.514292 1.185070 -0.733956 0.029618 0.017811 0.018848 0.039366 0.017213 -0.000053 0.001931 0.009713 0.000508 -0.018105 0.000233 0.017872 1.859881 1.890173 0.318389 0.400084 1.693616 0.105139 1.995854 -0.000075 8 H 15.650486 12.790425 5.209963 0.118260 1.220408 0.88932142E+01 0.88619730E+02 1.814440 1.690260 -0.993425 2.413740 0.997836 3.373152 9.162195 0.510217 1.204702 -0.728067 -0.030087 -0.020433 -0.013534 0.038806 0.013875 -0.004145 0.004035 0.015977 -0.010201 -0.016661 -0.001171 0.017832 1.880072 1.816465 0.458429 0.259084 1.941149 0.359508 1.882602 -0.000058 9 H 2.706883 3.742235 4.815417 0.119805 1.257145 0.93488885E+01 0.93929110E+02 1.825987 1.716429 -0.970112 2.424747 0.998143 3.328759 8.952931 0.515873 1.181742 -0.734712 0.029856 0.017968 -0.019031 0.039704 0.017121 -0.000034 -0.001903 0.009705 0.000081 -0.017934 0.000074 0.017859 1.857404 1.887783 0.317867 -0.399577 1.691353 -0.105176 1.993076 -0.000076 10 H 4.690826 9.938006 5.209963 0.117893 1.216786 0.88588880E+01 0.88169861E+02 1.808708 1.685321 -0.989870 2.415117 0.997915 3.369069 9.137894 0.511856 1.202312 -0.728614 0.030084 0.021018 -0.013267 0.039023 0.013783 0.003868 -0.004190 0.015982 -0.010085 -0.016597 -0.001095 0.017692 1.873919 1.810617 0.456062 -0.257809 1.934713 -0.357674 1.876428 -0.000054 11 H 13.438771 7.621979 4.815417 0.120696 1.256487 0.93463085E+01 0.93927319E+02 1.828359 1.718599 -0.984904 2.419509 0.998001 3.326359 8.957157 0.514297 1.185060 -0.733958 -0.029618 -0.017811 -0.018848 0.039366 0.017213 -0.000053 0.001931 0.009713 0.000508 -0.018105 0.000233 0.017872 1.859868 1.890159 0.318386 0.400080 1.693605 0.105139 1.995839 -0.000082 12 H 10.320012 5.308226 0.000000 0.113380 1.272855 0.94097606E+01 0.94692077E+02 1.833428 1.715309 -1.026803 2.391080 0.997686 3.390349 9.125206 0.519079 1.172566 -0.736162 0.040083 -0.005518 -0.000001 0.040461 0.007422 0.000043 -0.000006 0.015321 -0.050459 -0.016820 -0.002256 0.019076 1.879249 2.471920 -0.202210 0.000001 1.765849 -0.000004 1.399978 0.000026 13 H 6.718340 3.861561 0.000000 0.107855 1.139945 0.81402751E+01 0.79698084E+02 1.747204 1.624332 -1.059199 2.367440 0.997721 3.488654 9.530896 0.514701 1.215464 -0.723209 -0.021661 -0.027644 -0.000054 0.035120 0.006030 0.000005 -0.000096 0.018211 -0.036258 -0.012087 -0.004877 0.016964 1.811780 1.871768 0.388680 -0.000001 2.254604 -0.000004 1.308969 0.000124 14 H 5.825647 6.055992 0.000000 0.113377 1.272877 0.94099632E+01 0.94694699E+02 1.833455 1.715332 -1.026814 2.391074 0.997686 3.390379 9.125338 0.519073 1.172573 -0.736161 -0.040082 0.005517 0.000001 0.040460 0.007422 0.000043 -0.000006 0.015320 -0.050460 -0.016820 -0.002256 0.019076 1.879278 2.471963 -0.202215 0.000001 1.765877 -0.000004 1.399995 0.000030 15 H 9.427319 7.502657 0.000000 0.107855 1.139942 0.81402443E+01 0.79697661E+02 1.747198 1.624326 -1.059189 2.367445 0.997721 3.488642 9.530838 0.514704 1.215459 -0.723210 0.021662 0.027644 0.000054 0.035120 0.006031 0.000005 -0.000096 0.018211 -0.036259 -0.012088 -0.004877 0.016965 1.811773 1.871762 0.388680 -0.000001 2.254595 -0.000004 1.308964 0.000121 16 C 1.954627 3.688822 6.675418 -0.118063 34.382706 0.40034490E+03 0.92417423E+04 9.266432 6.698337 0.064441 2.000224 0.999625 28.878802 82.900275 0.631329 0.420273 -1.059265 -0.001652 -0.020381 -0.021406 0.029603 0.006350 0.014340 0.004106 0.015852 -0.082650 -0.031567 0.003637 0.027930 11.714172 7.794191 2.063145 -1.605861 8.150496 3.940614 19.197829 0.001671 17 C 17.108950 14.568924 7.474312 0.048947 42.083694 0.39848842E+03 0.91164999E+04 10.605483 6.660659 -0.073249 1.991929 0.999199 26.309727 73.286758 0.641274 0.417494 -1.069368 -0.001950 -0.000706 -0.012563 0.012733 -0.005391 0.002330 0.005862 0.018996 0.026586 -0.016878 0.006357 0.010520 15.570885 8.536064 2.155290 -1.356153 10.711930 8.027265 27.464660 0.004453 18 C 16.204504 13.682515 6.910675 -0.113118 35.456031 0.40288777E+03 0.93039771E+04 9.433760 6.700734 0.079281 2.004478 0.999615 28.814505 82.406960 0.634643 0.417919 -1.062030 0.005874 0.005943 -0.026786 0.028059 0.007331 -0.010352 -0.012353 0.020426 -0.054020 -0.025355 -0.000694 0.026050 12.145345 7.707380 2.700769 0.033652 9.554378 5.472307 19.174277 0.001833 19 C 16.978865 15.025765 8.858897 0.244678 40.197998 0.34540007E+03 0.77117025E+04 10.750686 6.453987 -0.239966 1.952031 0.999085 25.250342 72.113463 0.606615 0.452236 -1.036358 0.000587 0.009198 0.007287 0.011750 -0.014131 0.001232 -0.023977 -0.083630 -0.015719 -0.041756 -0.014300 0.056056 16.449883 8.588117 0.278387 -1.696613 9.840819 9.734381 30.920713 0.007440 20 C 14.191024 7.675390 6.675418 -0.116905 34.370926 0.40020563E+03 0.92375188E+04 9.265331 6.698276 0.065495 2.000647 0.999615 28.866675 82.854938 0.631190 0.420411 -1.059201 0.001252 0.020976 -0.021699 0.030206 0.006336 -0.014918 -0.004239 0.017459 -0.079515 -0.030888 0.002474 0.028414 11.711668 7.792359 2.060795 1.609488 8.147056 -3.937024 19.195590 0.001668 21 C 3.232359 8.159505 7.474312 0.050575 41.979513 0.39747006E+03 0.90869378E+04 10.587570 6.651517 -0.071985 1.992854 0.999201 26.273050 73.147567 0.641837 0.417415 -1.069471 0.002172 0.001224 -0.012158 0.012411 -0.004836 -0.002589 -0.006927 0.018321 0.025463 -0.016744 0.005975 0.010769 15.539723 8.522667 2.152470 1.353335 10.692387 -8.007592 27.404114 0.004450 22 C 4.136805 9.045914 6.910675 -0.115853 35.553681 0.40426320E+03 0.93443765E+04 9.451443 6.712836 0.075162 2.002604 0.999620 28.865898 82.611712 0.633929 0.418003 -1.061900 -0.005653 -0.006006 -0.026969 0.028202 0.007096 0.010036 0.012372 0.019517 -0.057639 -0.026124 0.000241 0.025883 12.167932 7.721182 2.705625 -0.032015 9.571730 -5.482407 19.210884 0.001844 23 C 3.362442 7.702663 8.858897 0.244410 40.184215 0.34535151E+03 0.77101479E+04 10.747436 6.453070 -0.236936 1.952870 0.999077 25.248006 72.098511 0.606739 0.452171 -1.036422 -0.000612 -0.009454 0.007477 0.012069 -0.012918 -0.001656 0.024171 -0.084082 -0.016748 -0.041320 -0.014895 0.056215 16.442543 8.586083 0.279134 1.694516 9.837503 -9.729416 30.904043 0.007443 24 C 16.288854 13.357499 5.577552 -0.118055 34.382529 0.40034242E+03 0.92416685E+04 9.266392 6.698310 0.064450 2.000227 0.999625 28.878717 82.899898 0.631331 0.420272 -1.059266 0.001653 0.020381 0.021407 0.029603 0.006350 0.014340 0.004106 0.015852 -0.082649 -0.031567 0.003637 0.027929 11.714119 7.794161 2.063139 -1.605846 8.150465 3.940597 19.197730 0.001668 25 C 1.134531 2.477397 4.778658 0.048949 42.083677 0.39848835E+03 0.91164959E+04 10.605475 6.660655 -0.073246 1.991930 0.999199 26.309715 73.286665 0.641275 0.417493 -1.069369 0.001950 0.000706 0.012563 0.012733 -0.005390 0.002330 0.005863 0.018996 0.026589 -0.016878 0.006357 0.010521 15.570876 8.536058 2.155286 -1.356157 10.711922 8.027260 27.464648 0.004452 26 C 2.038977 3.363806 5.342295 -0.113110 35.455752 0.40288406E+03 0.93038681E+04 9.433701 6.700694 0.079293 2.004483 0.999615 28.814382 82.406452 0.634646 0.417918 -1.062031 -0.005873 -0.005944 0.026787 0.028060 0.007331 -0.010352 -0.012353 0.020426 -0.054019 -0.025355 -0.000695 0.026050 12.145264 7.707339 2.700751 0.033637 9.554309 5.472253 19.174144 0.001842 27 C 1.264616 2.020556 3.394073 0.244670 40.198020 0.34540006E+03 0.77117024E+04 10.750695 6.453991 -0.239962 1.952032 0.999085 25.250336 72.113461 0.606614 0.452236 -1.036358 -0.000587 -0.009199 -0.007287 0.011750 -0.014133 0.001232 -0.023978 -0.083633 -0.015722 -0.041757 -0.014301 0.056059 16.449904 8.588123 0.278381 -1.696629 9.840828 9.734395 30.920761 0.007445 28 C 4.052457 9.370931 5.577552 -0.116896 34.370681 0.40020236E+03 0.92374224E+04 9.265277 6.698240 0.065507 2.000652 0.999615 28.866564 82.854467 0.631193 0.420410 -1.059202 -0.001252 -0.020977 0.021699 0.030207 0.006337 -0.014917 -0.004239 0.017459 -0.079512 -0.030887 0.002473 0.028413 11.711595 7.792316 2.060785 1.609475 8.147007 -3.936994 19.195460 0.001671 29 C 15.011122 8.886816 4.778658 0.050571 41.979790 0.39747275E+03 0.90870166E+04 10.587621 6.651545 -0.071996 1.992849 0.999201 26.273145 73.147950 0.641835 0.417416 -1.069471 -0.002172 -0.001224 0.012158 0.012411 -0.004837 -0.002589 -0.006927 0.018321 0.025462 -0.016745 0.005976 0.010769 15.539806 8.522702 2.152478 1.353335 10.692440 -8.007646 27.404277 0.004451 30 C 14.106676 8.000407 5.342295 -0.115846 35.553569 0.40426175E+03 0.93443324E+04 9.451416 6.712819 0.075168 2.002607 0.999620 28.865851 82.611471 0.633931 0.418002 -1.061900 0.005653 0.006006 0.026970 0.028203 0.007097 0.010035 0.012372 0.019516 -0.057638 -0.026123 0.000240 0.025883 12.167893 7.721160 2.705616 -0.032019 9.571702 -5.482389 19.210818 0.001835 31 C 14.881039 9.343658 3.394073 0.244419 40.184273 0.34535236E+03 0.77101712E+04 10.747438 6.453073 -0.236945 1.952867 0.999077 25.248049 72.098642 0.606740 0.452170 -1.036422 0.000612 0.009454 -0.007476 0.012069 -0.012917 -0.001655 0.024170 -0.084079 -0.016747 -0.041319 -0.014894 0.056213 16.442537 8.586084 0.279141 1.694500 9.837504 -9.729412 30.904024 0.007437 32 C 9.398570 5.430960 0.000000 -0.119551 36.623996 0.42291591E+03 0.98792587E+04 9.657874 6.883373 0.085198 2.002570 0.999620 29.136728 83.630800 0.624103 0.420126 -1.061320 -0.025593 0.017788 -0.000028 0.031168 -0.008868 -0.000278 0.000182 0.049007 -0.042350 -0.019004 -0.014115 0.033119 12.383642 10.948005 -2.609923 0.000011 21.290870 -0.000068 4.912052 0.001898 33 C 8.573076 4.357041 0.000000 0.063318 37.893403 0.35052344E+03 0.77941144E+04 9.917013 6.263057 -0.110250 1.990219 0.999356 25.668360 71.322730 0.656401 0.419650 -1.064158 0.002177 0.006130 -0.000022 0.006505 -0.003315 0.000549 -0.000233 -0.009585 0.043965 -0.013162 -0.001509 0.014672 14.270234 12.035035 -5.502298 0.000014 25.803170 -0.000059 4.972499 0.002243 34 C 7.303473 4.585462 0.000000 -0.127122 36.377994 0.41244409E+03 0.95974879E+04 9.672570 6.829188 -0.022054 1.967406 0.999580 29.242668 84.433547 0.620739 0.424038 -1.056321 0.000532 0.030652 0.000299 0.030658 0.025928 0.000139 0.000086 -0.027709 0.025257 -0.033607 0.008418 0.025189 12.550560 12.756002 -4.735063 0.000009 20.038008 -0.000059 4.857670 0.000987 35 C 9.041551 2.994471 0.000000 0.251566 39.018436 0.33510737E+03 0.74056182E+04 10.447696 6.305801 -0.172335 1.975493 0.999208 24.772661 69.773127 0.622875 0.444967 -1.043362 0.003902 -0.010248 -0.000046 0.010966 -0.010925 -0.000110 -0.000258 -0.009662 0.132572 -0.034042 -0.010150 0.044192 15.688499 12.061509 -8.088859 0.000012 29.663254 -0.000021 5.340735 0.005895 36 C 6.747089 5.933258 0.000000 -0.119547 36.624005 0.42291535E+03 0.98792459E+04 9.657883 6.883371 0.085199 2.002570 0.999620 29.136735 83.630924 0.624102 0.420127 -1.061320 0.025594 -0.017788 0.000028 0.031169 -0.008868 -0.000278 0.000182 0.049007 -0.042351 -0.019004 -0.014115 0.033119 12.383664 10.948029 -2.609943 0.000011 21.290907 -0.000068 4.912055 0.001907 37 C 7.572583 7.007177 0.000000 0.063318 37.893478 0.35052427E+03 0.77941369E+04 9.917023 6.263062 -0.110248 1.990219 0.999356 25.668388 71.322809 0.656401 0.419649 -1.064158 -0.002177 -0.006131 0.000022 0.006506 -0.003315 0.000549 -0.000233 -0.009587 0.043959 -0.013162 -0.001508 0.014670 14.270250 12.035034 -5.502285 0.000014 25.803212 -0.000059 4.972503 0.002242 38 C 8.842186 6.778756 0.000000 -0.127112 36.377600 0.41243949E+03 0.95973485E+04 9.672479 6.829135 -0.022035 1.967413 0.999580 29.242504 84.432771 0.620744 0.424036 -1.056323 -0.000532 -0.030653 -0.000299 0.030659 0.025928 0.000139 0.000086 -0.027708 0.025254 -0.033606 0.008417 0.025189 12.550422 12.755875 -4.734976 0.000009 20.037764 -0.000059 4.857628 0.000981 39 C 7.104108 8.369747 0.000000 0.251560 39.018540 0.33510824E+03 0.74056431E+04 10.447721 6.305815 -0.172334 1.975493 0.999208 24.772679 69.773225 0.622873 0.444968 -1.043361 -0.003903 0.010249 0.000046 0.010967 -0.010925 -0.000109 -0.000258 -0.009662 0.132578 -0.034043 -0.010151 0.044194 15.688540 12.061513 -8.088864 0.000012 29.663359 -0.000022 5.340747 0.005900 40 C 8.072822 5.682103 11.485934 0.477717 26.209180 0.28773457E+03 0.61692121E+04 8.039531 5.989358 -0.331423 1.926854 0.998741 23.981514 68.258292 0.611039 0.467519 -1.022489 0.000390 -0.000554 -0.148833 0.148835 0.073833 0.000147 0.000424 -0.069410 -0.144902 -0.057434 -0.048301 0.105735 9.646909 15.387890 -3.104476 -0.000226 5.915335 0.000041 7.637501 -0.000309 41 C 10.170659 11.364218 0.767036 0.477719 26.209141 0.28773399E+03 0.61691976E+04 8.039527 5.989354 -0.331428 1.926853 0.998741 23.981501 68.258270 0.611039 0.467520 -1.022489 -0.000389 0.000553 0.148833 0.148835 0.073834 0.000144 0.000426 -0.069410 -0.144900 -0.057435 -0.048300 0.105735 9.646904 15.387884 -3.104475 -0.000218 5.915333 0.000037 7.637496 -0.000310 42 N 5.998413 15.580338 9.581087 -0.223837 34.681850 0.47560560E+03 0.11234675E+05 8.908458 7.039165 0.412105 2.139966 0.999716 28.013352 76.188729 0.663691 0.390685 -1.100626 -0.202384 -0.019306 0.078068 0.217776 -0.037913 0.036984 0.019157 -0.223112 0.320931 -0.176853 0.061181 0.115671 11.015643 8.705805 1.468950 1.215877 7.789182 4.636669 16.551941 0.006998 43 N 17.402575 15.872398 10.732131 0.046964 31.961502 0.40003496E+03 0.90623389E+04 8.528955 6.479111 -0.183345 1.994284 0.998696 25.167649 67.343390 0.687068 0.393518 -1.097083 -0.046462 -0.044116 -0.104597 0.122660 -0.002222 -0.006442 -0.008213 0.004834 -0.090323 -0.032540 0.013935 0.018604 10.949561 9.974299 1.234992 0.851645 7.403900 4.250339 15.470483 -0.003869 44 N 16.107475 15.546245 10.711546 -0.102861 35.869766 0.44582987E+03 0.10353333E+05 9.098007 6.773222 0.230256 2.103790 0.999016 26.699632 71.792366 0.683506 0.385880 -1.105010 0.097026 -0.011711 -0.152070 0.180766 -0.002507 0.047600 -0.010847 -0.001864 -0.114640 -0.066124 0.018694 0.047430 11.745045 11.862919 -0.616496 -3.852318 7.435966 4.488252 15.936249 0.033879 45 N 15.827544 14.975762 9.545554 -0.228622 33.864495 0.46232642E+03 0.10816897E+05 8.645500 6.851483 0.551129 2.175901 0.999827 28.033745 75.263211 0.687544 0.380760 -1.110500 0.193574 0.108708 0.082224 0.236747 -0.108472 -0.046931 0.011566 -0.206812 0.330209 -0.209596 0.074243 0.135354 10.421067 9.142347 0.022315 -2.748439 6.993418 4.151192 15.127438 0.004053 46 N 14.342894 7.148088 9.581087 -0.225444 34.734495 0.47649524E+03 0.11261440E+05 8.919028 7.047230 0.411350 2.139304 0.999700 28.035357 76.278884 0.663073 0.390849 -1.100462 0.201751 0.019246 0.077098 0.216837 -0.037823 -0.037473 -0.019547 -0.223909 0.316271 -0.176612 0.061993 0.114619 11.028565 8.716857 1.471417 -1.217800 7.798191 -4.642294 16.570647 0.007004 47 N 2.938730 6.856027 10.732131 0.048653 31.899605 0.39919506E+03 0.90379016E+04 8.515861 6.470802 -0.179511 1.995771 0.998705 25.139893 67.232961 0.687799 0.393335 -1.097290 0.046032 0.045264 -0.105753 0.123901 -0.002423 0.006854 0.007127 0.005858 -0.087704 -0.031487 0.012639 0.018848 10.930154 9.958749 1.232019 -0.847727 7.391463 -4.239950 15.440250 -0.003845 48 N 4.233830 7.182181 10.711546 -0.102490 35.854448 0.44562480E+03 0.10347353E+05 9.096200 6.772329 0.228216 2.103349 0.999062 26.690837 71.763867 0.683452 0.385956 -1.104959 -0.096813 0.012275 -0.152723 0.181239 -0.002425 -0.047282 0.010574 -0.001262 -0.115611 -0.065955 0.018662 0.047293 11.741922 11.860083 -0.616310 3.851330 7.434086 -4.486591 15.931598 0.033848 49 N 4.513763 7.752665 9.545554 -0.229176 33.862231 0.46234585E+03 0.10816963E+05 8.642777 6.849898 0.557109 2.177651 0.999823 28.040181 75.267720 0.687916 0.380568 -1.110692 -0.193164 -0.109146 0.082113 0.236575 -0.107998 0.046810 -0.011500 -0.206824 0.328746 -0.209017 0.074158 0.134858 10.416832 9.139428 0.022436 2.747086 6.991036 -4.148938 15.120031 0.004066 50 N 12.245068 1.465983 2.671883 -0.223835 34.681665 0.47560266E+03 0.11234588E+05 8.908427 7.039144 0.412104 2.139968 0.999716 28.013260 76.188409 0.663692 0.390685 -1.100626 0.202384 0.019306 -0.078068 0.217776 -0.037913 0.036984 0.019157 -0.223113 0.320931 -0.176853 0.061182 0.115671 11.015600 8.705783 1.468941 1.215861 7.789150 4.636640 16.551867 0.006997 51 N 0.840906 1.173923 1.520839 0.046965 31.961446 0.40003412E+03 0.90623170E+04 8.528949 6.479107 -0.183350 1.994283 0.998695 25.167624 67.343353 0.687067 0.393518 -1.097082 0.046463 0.044118 0.104597 0.122661 -0.002224 -0.006441 -0.008215 0.004831 -0.090325 -0.032541 0.013937 0.018604 10.949552 9.974296 1.234992 0.851645 7.403893 4.250329 15.470468 -0.003867 52 N 2.136006 1.500076 1.541424 -0.102868 35.870462 0.44583907E+03 0.10353608E+05 9.098147 6.773309 0.230233 2.103777 0.999016 26.699912 71.793515 0.683498 0.385882 -1.105008 -0.097022 0.011707 0.152070 0.180764 -0.002513 0.047599 -0.010845 -0.001856 -0.114651 -0.066124 0.018689 0.047435 11.745253 11.863120 -0.616522 -3.852419 7.436081 4.488347 15.936557 0.033881 53 N 2.415937 2.070559 2.707416 -0.228620 33.864441 0.46232514E+03 0.10816862E+05 8.645502 6.851481 0.551121 2.175901 0.999827 28.033678 75.263081 0.687543 0.380761 -1.110499 -0.193571 -0.108710 -0.082223 0.236745 -0.108475 -0.046930 0.011568 -0.206808 0.330202 -0.209596 0.074242 0.135354 10.421073 9.142346 0.022313 -2.748440 6.993422 4.151198 15.127453 0.004065 54 N 3.900587 9.898233 2.671883 -0.225445 34.734695 0.47649839E+03 0.11261534E+05 8.919062 7.047253 0.411349 2.139301 0.999700 28.035458 76.279241 0.663072 0.390849 -1.100462 -0.201751 -0.019246 -0.077099 0.216836 -0.037824 -0.037473 -0.019547 -0.223908 0.316270 -0.176612 0.061993 0.114619 11.028612 8.716881 1.471427 -1.217819 7.798227 -4.642326 16.570729 0.007005 55 N 15.304751 10.190294 1.520839 0.048651 31.899675 0.39919611E+03 0.90379287E+04 8.515864 6.470804 -0.179498 1.995774 0.998705 25.139923 67.232990 0.687800 0.393334 -1.097291 -0.046031 -0.045261 0.105753 0.123899 -0.002422 0.006855 0.007124 0.005862 -0.087702 -0.031486 0.012637 0.018849 10.930160 9.958748 1.232019 -0.847726 7.391469 -4.239959 15.440264 -0.003847 56 N 14.009651 9.864140 1.541424 -0.102478 35.853571 0.44561295E+03 0.10347003E+05 9.096043 6.772232 0.228188 2.103349 0.999062 26.690452 71.762437 0.683459 0.385955 -1.104960 0.096815 -0.012281 0.152720 0.181238 -0.002417 -0.047279 0.010575 -0.001266 -0.115598 -0.065951 0.018666 0.047285 11.741691 11.859862 -0.616282 3.851219 7.433957 -4.486484 15.931254 0.033844 57 N 13.729718 9.293656 2.707416 -0.229176 33.862172 0.46234544E+03 0.10816946E+05 8.642750 6.849882 0.557134 2.177657 0.999823 28.040211 75.267673 0.687919 0.380567 -1.110693 0.193167 0.109143 -0.082114 0.236576 -0.107994 0.046811 -0.011498 -0.206827 0.328755 -0.209017 0.074159 0.134858 10.416792 9.139404 0.022437 2.747077 6.991011 -4.148914 15.119962 0.004055 58 N 10.370390 2.631953 0.000000 -0.249752 35.841921 0.50718631E+03 0.12148917E+05 9.072500 7.251075 0.433725 2.138153 0.999679 28.504357 77.526120 0.657760 0.388748 -1.104340 -0.168807 -0.149433 -0.000017 0.225446 -0.131145 -0.000215 0.000187 -0.174115 0.160902 -0.184227 0.053633 0.130594 11.066311 12.610693 -4.778945 0.000093 15.167233 -0.000052 5.421006 0.006784 59 N 10.314148 1.327341 0.000000 0.056878 30.504696 0.37689281E+03 0.84009791E+04 8.198795 6.245394 -0.040822 2.045134 0.999055 24.672091 65.209821 0.708045 0.388091 -1.102319 -0.085446 0.083434 0.000228 0.119425 0.015222 -0.000222 0.000020 0.016391 0.102191 -0.034320 0.000255 0.034065 10.480350 13.098560 -3.823416 0.000136 13.115260 0.000112 5.227229 -0.008054 60 N 9.088417 0.897773 0.000000 -0.073606 32.057277 0.42089701E+03 0.96177561E+04 8.362216 6.563928 0.386461 2.160560 0.999592 25.941724 68.796635 0.698273 0.383869 -1.108405 0.025676 0.184216 -0.000434 0.185997 -0.023699 -0.000152 -0.000238 0.111862 0.148831 -0.085550 0.035939 0.049612 10.216885 11.453373 -0.575994 -0.000066 14.368273 0.000172 4.829008 0.049304 61 N 8.261365 1.936463 0.000000 -0.229751 32.947050 0.44772259E+03 0.10367735E+05 8.451280 6.724039 0.752920 2.258908 0.999835 27.201192 72.111177 0.698471 0.378689 -1.114564 0.209103 -0.026894 0.000085 0.210826 -0.050866 0.000114 -0.000425 -0.255972 0.218894 -0.174206 0.072958 0.101248 10.146651 10.030900 -0.352545 -0.000033 15.896493 0.000033 4.512559 0.002529 62 N 5.775269 8.732265 0.000000 -0.249745 35.841608 0.50718113E+03 0.12148760E+05 9.072446 7.251036 0.433730 2.138157 0.999679 28.504210 77.525578 0.657762 0.388748 -1.104341 0.168807 0.149432 0.000016 0.225445 -0.131144 -0.000215 0.000187 -0.174117 0.160899 -0.184226 0.053632 0.130594 11.066239 12.610590 -4.778902 0.000093 15.167148 -0.000052 5.420979 0.006785 63 N 5.831511 10.036877 0.000000 0.056880 30.504627 0.37689189E+03 0.84009531E+04 8.198783 6.245386 -0.040827 2.045134 0.999055 24.672055 65.209695 0.708046 0.388091 -1.102319 0.085449 -0.083434 -0.000228 0.119427 0.015223 -0.000222 0.000021 0.016391 0.102201 -0.034322 0.000254 0.034068 10.480332 13.098523 -3.823402 0.000136 13.115249 0.000112 5.227224 -0.008051 64 N 7.057242 10.466445 0.000000 -0.073609 32.057541 0.42090111E+03 0.96178749E+04 8.362269 6.563965 0.386500 2.160569 0.999592 25.941847 68.797084 0.698270 0.383870 -1.108405 -0.025677 -0.184213 0.000434 0.185995 -0.023699 -0.000153 -0.000238 0.111860 0.148851 -0.085553 0.035935 0.049618 10.216955 11.453438 -0.575994 -0.000066 14.368393 0.000171 4.829035 0.049308 65 N 7.884294 9.427755 0.000000 -0.229743 32.946709 0.44771713E+03 0.10367575E+05 8.451217 6.723994 0.752926 2.258913 0.999835 27.201038 72.110606 0.698474 0.378689 -1.114564 -0.209102 0.026894 -0.000085 0.210825 -0.050866 0.000114 -0.000426 -0.255970 0.218892 -0.174205 0.072957 0.101247 10.146569 10.030805 -0.352536 -0.000032 15.896369 0.000033 4.512532 0.002529 66 O 9.017665 5.127530 10.916416 -0.435121 33.566119 0.44781754E+03 0.10347666E+05 8.428956 6.651441 -0.030966 2.066564 0.995311 26.331447 69.230574 0.715489 0.370477 -1.123161 -0.032765 0.034109 -0.027045 0.054483 -0.004745 0.014633 -0.014139 0.020824 -0.230502 -0.080205 0.027943 0.052262 10.085115 16.416928 -3.238831 -2.230142 6.844245 1.239175 6.994171 0.055613 67 O 7.127981 6.236677 10.916416 -0.434382 33.558483 0.44769209E+03 0.10344155E+05 8.428293 6.650978 -0.037258 2.064821 0.995186 26.326169 69.217093 0.715431 0.370530 -1.123109 0.033447 -0.034271 -0.026569 0.054764 -0.005081 -0.014536 0.013836 0.021789 -0.230972 -0.080255 0.027391 0.052865 10.084222 16.415242 -3.238516 2.229561 6.843764 -1.239022 6.993661 0.055629 68 O 9.225816 11.918791 1.336554 -0.435130 33.566864 0.44782947E+03 0.10348016E+05 8.429098 6.651545 -0.030952 2.066562 0.995312 26.331711 69.231633 0.715481 0.370479 -1.123159 0.032762 -0.034109 0.027055 0.054486 -0.004746 0.014632 -0.014137 0.020833 -0.230480 -0.080198 0.027936 0.052262 10.085295 16.417252 -3.238888 -2.230172 6.844347 1.239193 6.994285 0.055618 69 O 11.115500 10.809644 1.336554 -0.434378 33.558048 0.44768484E+03 0.10343941E+05 8.428206 6.650910 -0.037230 2.064834 0.995186 26.326014 69.216444 0.715437 0.370528 -1.123110 -0.033451 0.034272 0.026564 0.054764 -0.005079 -0.014534 0.013837 0.021779 -0.230991 -0.080261 0.027399 0.052862 10.084116 16.415057 -3.238487 2.229543 6.843703 -1.239011 6.993588 0.055626 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 9.899240 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= 168839 The rms potential error without charges in kcal/mol is= 4.64063 The rms potential error with partial charges in kcal/mol is= 1.22146 The RRMSE value at monopole order= 0.26321 The rms potential error with partial charges and cloud penetration in kcal/mol is= 1.21140 The RRMSE value at monopole order with cloud penetration is= 0.26104 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.51310 The RRMSE value at dipole order= 0.11057 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.49791 The RRMSE value at dipole order with cloud penetration= 0.10729 ****************************************************** 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.