176 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 10.603000 0.000000 0.000000 }, { 0.000000 14.664000 0.000000 }, { 0.000000 -7.318068 22.530725 }] Sm 0.768399 0.591307 17.400028 2.064655 Sm 0.768399 -4.236409 16.396059 2.064655 Sm 9.834601 6.754625 5.130697 2.064655 Sm 9.834601 11.582341 6.134666 2.064656 P 9.176896 2.487594 19.790313 0.867124 P 9.176896 8.531304 14.005775 0.867124 P 1.426103 4.858338 2.740412 0.867124 P 1.426103 -1.185372 8.524950 0.867124 H 7.874848 1.318899 17.578472 0.119394 H 5.706535 0.841219 16.985914 0.125891 H 4.402366 2.432928 20.433115 0.124629 H 6.591885 2.928934 21.018913 0.110421 H 9.232032 0.506923 21.798476 0.114568 H 9.283987 7.778023 1.570392 0.122266 H 9.333821 11.753473 1.633478 0.124050 H 9.333821 4.496310 21.872828 0.107468 H 0.980777 3.846562 19.286301 0.121292 H 1.584088 5.920304 18.508991 0.127446 H 8.320174 6.962750 18.243128 0.125479 H 7.727466 4.875827 19.047475 0.107539 H 7.874848 -4.964001 16.217616 0.119394 H 5.706535 -4.486321 16.810174 0.125891 H 4.402366 8.585970 13.362973 0.124629 H 6.591885 8.089964 12.777174 0.110421 H 9.232032 10.511975 11.997611 0.114568 H 9.283987 10.558943 9.694971 0.122266 H 9.333821 6.583493 9.631885 0.124050 H 9.333821 6.522588 11.923260 0.107467 H 0.980777 7.172336 14.509787 0.121292 H 1.584088 5.098594 15.287097 0.127446 H 8.320174 4.056148 15.552959 0.125480 H 7.727466 6.143071 14.748613 0.107540 H 2.728152 6.027033 4.952253 0.119394 H 4.896465 6.504713 5.544811 0.125891 H 6.200634 4.913004 2.097610 0.124629 H 4.011115 4.416998 1.511812 0.110422 H 1.370968 6.839009 0.732249 0.114568 H 1.319013 -0.432091 20.960333 0.122266 H 1.269179 -4.407541 20.897247 0.124050 H 1.269179 2.849622 0.657897 0.107468 H 9.622222 3.499370 3.244424 0.121292 H 9.018912 1.425628 4.021734 0.127446 H 2.282826 0.383182 4.287597 0.125480 H 2.875534 2.470105 3.483250 0.107541 H 2.728152 12.309933 6.313109 0.119394 H 4.896465 11.832253 5.720551 0.125891 H 6.200634 -1.240038 9.167752 0.124630 H 4.011115 -0.744032 9.753551 0.110422 H 1.370968 -3.166043 10.533114 0.114568 H 1.319013 -3.213011 12.835754 0.122266 H 1.269179 0.762439 12.898840 0.124050 H 1.269179 0.823344 10.607465 0.107467 H 9.622222 0.173596 8.020938 0.121292 H 9.018912 2.247338 7.243628 0.127446 H 2.282826 3.289784 6.977766 0.125480 H 2.875534 1.202861 7.782112 0.107541 H 8.056159 -1.822551 16.898044 0.018760 H 2.546841 9.168483 5.632681 0.018757 C 7.452849 2.141189 19.367411 -0.137690 C 7.179291 1.535551 18.157511 -0.073195 C 5.881484 1.248651 17.803779 -0.085128 C 4.837089 1.560783 18.648681 0.001964 C 5.101103 2.203084 19.863087 -0.102354 C 6.411634 2.495850 20.216820 -0.102597 C 3.429010 1.239405 18.265659 0.567553 C 9.240514 2.509891 21.582181 -0.133458 C 9.252178 1.306403 22.271622 -0.079132 C 9.291409 8.594532 1.124283 -0.095159 C 9.343364 9.763693 1.836254 -0.011505 C 9.328519 10.955456 1.155826 -0.087677 C 9.305193 3.676131 22.312177 -0.095361 C 9.348665 9.749226 3.339053 0.669163 C 9.582991 4.147872 19.229974 -0.140587 C 0.325512 4.473318 19.076765 -0.081164 C 0.684954 5.712145 18.621644 -0.089873 C 10.308237 6.669520 18.324239 0.000340 C 8.978620 6.344066 18.463929 -0.097195 C 8.625540 5.086184 18.932568 -0.091750 C 0.093306 8.004330 17.763224 0.559870 C 7.452849 8.877709 14.428676 -0.137689 C 7.179291 9.483347 15.638576 -0.073195 C 5.881484 -4.893753 15.992309 -0.085128 C 4.837089 9.458115 15.147406 0.001965 C 5.101103 8.815814 13.933000 -0.102354 C 6.411634 8.523048 13.579268 -0.102597 C 3.429010 -4.884507 15.530429 0.567551 C 9.240514 8.509007 12.213906 -0.133459 C 9.252178 9.712495 11.524466 -0.079132 C 9.291409 9.742434 10.141079 -0.095159 C 9.343364 8.573273 9.429108 -0.011505 C 9.328519 7.381510 10.109536 -0.087677 C 9.305193 7.342767 11.483911 -0.095361 C 9.348665 8.587740 7.926309 0.669162 C 9.582991 6.871026 14.566114 -0.140587 C 0.325512 6.545580 14.719323 -0.081164 C 0.684954 5.306753 15.174443 -0.089873 C 10.308237 4.349378 15.471849 0.000340 C 8.978620 4.674832 15.332158 -0.097195 C 8.625540 5.932714 14.863519 -0.091750 C 0.093306 3.014568 16.032864 0.559869 C 3.150151 5.204743 3.163314 -0.137689 C 3.423709 5.810381 4.373214 -0.073196 C 4.721516 6.097281 4.726946 -0.085128 C 5.765911 5.785149 3.882044 0.001963 C 5.501897 5.142848 2.667638 -0.102354 C 4.191366 4.850082 2.313905 -0.102598 C 7.173990 6.106527 4.265066 0.567551 C 1.362485 4.836041 0.948544 -0.133458 C 1.350822 6.039529 0.259103 -0.079133 C 1.311591 -1.248600 21.406442 -0.095159 C 1.259636 -2.417761 20.694471 -0.011506 C 1.274481 -3.609524 21.374899 -0.087676 C 1.297807 3.669801 0.218548 -0.095361 C 1.254335 -2.403294 19.191672 0.669163 C 1.020009 3.198060 3.300751 -0.140586 C 10.277488 2.872614 3.453960 -0.081163 C 9.918046 1.633787 3.909081 -0.089874 C 0.294763 0.676412 4.206486 0.000340 C 1.624380 1.001866 4.066796 -0.097195 C 1.977459 2.259748 3.598157 -0.091751 C 10.509694 -0.658398 4.767501 0.559871 C 3.150151 -1.531777 8.102049 -0.137689 C 3.423709 -2.137415 6.892149 -0.073196 C 4.721516 12.239685 6.538416 -0.085128 C 5.765911 -2.112183 7.383319 0.001964 C 5.501897 -1.469882 8.597725 -0.102354 C 4.191366 -1.177116 8.951457 -0.102599 C 7.173990 12.230439 7.000296 0.567548 C 1.362485 -1.163075 10.316819 -0.133458 C 1.350822 -2.366563 11.006259 -0.079133 C 1.311591 -2.396502 12.389646 -0.095159 C 1.259636 -1.227341 13.101617 -0.011507 C 1.274481 -0.035578 12.421189 -0.087676 C 1.297807 0.003165 11.046814 -0.095361 C 1.254335 -1.241808 14.604416 0.669164 C 1.020009 0.474906 7.964611 -0.140586 C 10.277488 0.800352 7.811402 -0.081163 C 9.918046 2.039179 7.356282 -0.089874 C 0.294763 2.996554 7.058876 0.000339 C 1.624380 2.671100 7.198567 -0.097195 C 1.977459 1.413218 7.667206 -0.091751 C 10.509694 4.331364 6.497861 0.559875 C 8.986042 -1.822551 16.898044 0.595219 C 1.616957 9.168483 5.632681 0.595223 O 10.098297 1.459212 19.205190 -0.746743 O 3.233915 0.576663 17.195449 -0.564745 O 2.468378 1.604250 18.984389 -0.572309 O 9.286107 8.648313 3.911334 -0.678751 O 9.437730 10.844989 3.924852 -0.638942 O 9.807775 8.876721 17.573965 -0.593717 O 1.285084 8.226282 17.427516 -0.585010 O 9.447273 -0.738030 17.089555 -0.584062 O 10.098297 9.559686 14.590898 -0.746743 O 3.233915 -4.221765 16.600638 -0.564742 O 2.468378 9.414648 14.811699 -0.572309 O 9.286107 9.688653 7.354029 -0.678750 O 9.437730 7.491977 7.340510 -0.638941 O 9.807775 2.142177 16.222122 -0.593714 O 1.285084 2.792616 16.368572 -0.585007 O 9.447273 -2.907072 16.706533 -0.584063 O 0.504703 5.886720 3.325535 -0.746743 O 7.369085 6.769269 5.335276 -0.564740 O 8.134622 5.741682 3.546336 -0.572305 O 1.316893 -1.302381 18.619391 -0.678750 O 1.165270 -3.499057 18.605873 -0.638942 O 0.795225 -1.530789 4.956760 -0.593718 O 9.317916 -0.880350 5.103209 -0.585012 O 1.155727 8.083962 5.441170 -0.584063 O 0.504703 -2.213754 7.939827 -0.746743 O 7.369085 11.567697 5.930087 -0.564741 O 8.134622 -2.068716 7.719026 -0.572305 O 1.316893 -2.342721 15.176696 -0.678750 O 1.165270 -0.146045 15.190215 -0.638942 O 0.795225 5.203755 6.308603 -0.593721 O 9.317916 4.553316 6.162153 -0.585014 O 1.155727 10.253004 5.824192 -0.584064 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 Sm 0.768399 0.591307 17.400028 2.064655 179.705483 0.41314547E+04 0.15045195E+06 20.450614 16.898900 2.545963 2.487077 0.999589 80.461039 191.183658 0.648883 0.259206 -1.358057 -0.009942 -0.020224 0.014776 0.026948 -0.024861 -0.036227 -0.024075 0.028697 0.182522 -0.071119 -0.005655 0.076774 25.017603 21.990911 -2.277359 0.688828 30.080430 0.076153 22.981468 0.007089 2 Sm 0.768399 -4.236409 16.396059 2.064655 179.705433 0.41314534E+04 0.15045189E+06 20.450611 16.898898 2.545962 2.487077 0.999589 80.461024 191.183617 0.648883 0.259206 -1.358057 -0.009942 0.020224 -0.014776 0.026947 0.024861 0.036227 -0.024075 0.028697 0.182521 -0.071119 -0.005655 0.076774 25.017599 21.990913 2.277360 -0.688830 30.080422 0.076152 22.981461 0.007090 3 Sm 9.834601 6.754625 5.130697 2.064655 179.705772 0.41314618E+04 0.15045227E+06 20.450635 16.898914 2.545965 2.487077 0.999589 80.461088 191.183822 0.648882 0.259206 -1.358057 0.009942 0.020224 -0.014775 0.026948 -0.024861 -0.036227 -0.024074 0.028698 0.182520 -0.071119 -0.005654 0.076774 25.017635 21.990924 -2.277364 0.688830 30.080480 0.076142 22.981500 0.007091 4 Sm 9.834601 11.582341 6.134666 2.064656 179.705105 0.41314442E+04 0.15045146E+06 20.450584 16.898877 2.545961 2.487077 0.999589 80.460972 191.183414 0.648883 0.259206 -1.358057 0.009940 -0.020224 0.014777 0.026947 0.024861 0.036227 -0.024074 0.028701 0.182520 -0.071119 -0.005654 0.076774 25.017564 21.990868 2.277358 -0.688828 30.080395 0.076141 22.981430 0.007091 5 P 9.176896 2.487594 19.790313 0.867124 109.052769 0.18920598E+04 0.62570035E+05 17.883570 13.400170 0.039902 1.800116 0.998461 54.345800 169.951482 0.520424 0.355891 -1.136505 0.084306 -0.092881 -0.044685 0.133158 -0.012085 0.012097 0.001088 -0.008093 -0.063575 -0.026456 0.002190 0.024266 22.821279 21.547632 1.365262 -1.135472 21.181353 -2.476630 25.734852 0.000074 6 P 9.176896 8.531304 14.005775 0.867124 109.052757 0.18920600E+04 0.62570043E+05 17.883568 13.400171 0.039902 1.800116 0.998461 54.345794 169.951455 0.520424 0.355891 -1.136505 0.084306 0.092881 0.044685 0.133158 0.012085 -0.012097 0.001088 -0.008093 -0.063574 -0.026455 0.002190 0.024266 22.821276 21.547644 -1.365264 1.135478 21.181350 -2.476624 25.734833 0.000074 7 P 1.426103 4.858338 2.740412 0.867124 109.052759 0.18920596E+04 0.62570025E+05 17.883569 13.400169 0.039902 1.800116 0.998461 54.345792 169.951454 0.520424 0.355891 -1.136505 -0.084306 0.092881 0.044685 0.133158 -0.012085 0.012097 0.001088 -0.008093 -0.063573 -0.026455 0.002190 0.024266 22.821278 21.547610 1.365260 -1.135477 21.181367 -2.476636 25.734858 0.000073 8 P 1.426103 -1.185372 8.524950 0.867124 109.052789 0.18920606E+04 0.62570069E+05 17.883573 13.400174 0.039902 1.800116 0.998461 54.345802 169.951492 0.520424 0.355891 -1.136505 -0.084306 -0.092881 -0.044685 0.133158 0.012085 -0.012097 0.001088 -0.008092 -0.063573 -0.026455 0.002190 0.024266 22.821280 21.547620 -1.365262 1.135484 21.181383 -2.476639 25.734838 0.000074 9 H 7.874848 1.318899 17.578472 0.119394 1.073008 0.74721200E+01 0.72620109E+02 1.762063 1.617615 -1.325361 2.250005 0.994772 3.689397 10.514021 0.479905 1.313221 -0.699458 0.025816 -0.010084 -0.030173 0.040970 0.002350 -0.001452 0.009786 0.011527 0.036866 -0.015842 0.000069 0.015772 1.855921 2.282797 -0.147695 -0.503794 1.527903 0.152975 1.757062 0.000174 10 H 5.706535 0.841219 16.985914 0.125891 1.098313 0.79497388E+01 0.76430060E+02 1.642148 1.561549 -0.861332 2.479200 0.999411 3.141962 8.172052 0.553867 1.150242 -0.742297 -0.005365 -0.017166 -0.036752 0.040917 -0.000223 -0.003832 0.010912 0.011658 0.034204 -0.015986 -0.000586 0.016572 1.661643 1.601208 0.109688 0.168246 1.481697 0.345560 1.902023 0.000452 11 H 4.402366 2.432928 20.433115 0.124629 1.085242 0.76940746E+01 0.73077833E+02 1.598409 1.511236 -0.907154 2.455271 0.998980 3.113403 7.944450 0.579345 1.113113 -0.751404 -0.028640 0.010213 0.026215 0.040147 -0.001481 -0.005934 0.012399 0.012713 0.024198 -0.016718 -0.000051 0.016769 1.630418 2.012317 -0.095596 -0.324025 1.305045 0.111920 1.573891 0.000360 12 H 6.591885 2.928934 21.018913 0.110421 1.178814 0.86481159E+01 0.85363953E+02 1.752006 1.650850 -0.957180 2.420151 0.998670 3.352118 8.988384 0.525083 1.181749 -0.733406 -0.000301 0.018051 0.035883 0.040168 -0.000095 -0.007620 0.012028 0.010140 0.028041 -0.016243 -0.001681 0.017925 1.791955 1.688100 0.156412 0.291891 1.531427 0.347573 2.156338 0.000035 13 H 9.232032 0.506923 21.798476 0.114568 1.149755 0.85487712E+01 0.84425099E+02 1.750870 1.664674 -0.855068 2.476414 0.999129 3.328794 9.027265 0.510214 1.215587 -0.725788 -0.000284 -0.036269 -0.019041 0.040964 0.004951 0.001237 0.003602 -0.029734 0.015208 -0.018223 0.003610 0.014613 1.783761 1.425111 -0.082366 0.005135 2.073990 0.364524 1.852182 -0.000001 14 H 9.283987 7.778023 1.570392 0.122266 1.059945 0.75554792E+01 0.73360658E+02 1.730873 1.615578 -1.214538 2.311208 0.994969 3.548434 9.985374 0.486945 1.295464 -0.704460 -0.002205 -0.035807 0.016486 0.039481 0.001597 0.000371 0.001192 -0.028054 -0.007969 -0.012798 -0.002728 0.015526 1.795601 1.378672 -0.039294 -0.018511 2.137066 -0.452722 1.871063 0.000042 15 H 9.333821 11.753473 1.633478 0.124050 1.057004 0.74064023E+01 0.70140265E+02 1.612586 1.514283 -0.849656 2.482434 0.999479 3.144169 8.185937 0.557068 1.161015 -0.738636 -0.000814 0.035342 0.020198 0.040714 0.000048 -0.000984 0.003163 -0.031243 -0.004202 -0.014995 -0.001875 0.016870 1.655311 1.231934 0.028576 0.029143 1.937270 0.411182 1.796728 0.000058 16 H 9.333821 4.496310 21.872828 0.107468 1.168989 0.84120512E+01 0.82411256E+02 1.733957 1.620112 -0.967381 2.410233 0.998726 3.357765 8.951952 0.534321 1.170091 -0.735672 0.004095 0.038767 -0.010696 0.040424 0.002989 0.000063 0.000541 -0.034547 -0.010632 -0.015758 -0.003557 0.019315 1.792106 1.320165 0.054947 -0.020367 2.094018 -0.495047 1.962134 0.000022 17 H 0.980777 3.846562 19.286301 0.121292 1.102424 0.79178489E+01 0.77615252E+02 1.769919 1.650169 -1.077162 2.375065 0.997001 3.498062 9.820396 0.484490 1.289678 -0.706789 0.032750 -0.025005 0.008548 0.042082 -0.001040 0.002069 -0.011142 0.012658 -0.030556 -0.017762 0.005601 0.012161 1.844764 1.939283 -0.509722 0.128857 2.108703 -0.221307 1.486305 0.000085 18 H 1.584088 5.920304 18.508991 0.127446 1.057913 0.77310943E+01 0.73958907E+02 1.615257 1.551910 -0.813365 2.504596 0.999640 3.119364 8.146003 0.548066 1.168217 -0.737952 0.040962 0.005972 -0.006532 0.041908 -0.003122 -0.000151 -0.003143 0.017526 -0.043226 -0.015160 -0.001352 0.016512 1.626239 2.027586 0.209319 -0.071598 1.521128 -0.089177 1.330003 0.000240 19 H 8.320174 6.962750 18.243128 0.125479 1.067849 0.77239124E+01 0.74139242E+02 1.643239 1.563836 -0.880262 2.471166 0.999222 3.198314 8.465120 0.537426 1.187343 -0.732323 -0.029687 0.025695 -0.009224 0.040331 -0.005253 0.000500 -0.004859 0.013724 -0.042186 -0.015604 -0.000213 0.015817 1.671952 1.714348 -0.362422 0.129451 1.891380 -0.240796 1.410129 0.000271 20 H 7.727466 4.875827 19.047475 0.107539 1.133390 0.82920260E+01 0.81091013E+02 1.711895 1.620368 -0.959385 2.416436 0.998779 3.346987 8.968264 0.527468 1.187402 -0.731648 -0.039598 -0.001527 0.001405 0.039652 -0.005721 0.001606 -0.005601 0.018034 -0.032618 -0.013976 -0.002506 0.016483 1.749971 2.228060 0.335933 -0.162271 1.622545 -0.143051 1.399308 0.000005 21 H 7.874848 -4.964001 16.217616 0.119394 1.073008 0.74721238E+01 0.72620166E+02 1.762065 1.617616 -1.325362 2.250004 0.994772 3.689398 10.514030 0.479904 1.313222 -0.699458 0.025816 0.010084 0.030172 0.040970 -0.002350 0.001452 0.009786 0.011527 0.036866 -0.015842 0.000069 0.015772 1.855922 2.282798 0.147695 0.503795 1.527904 0.152975 1.757064 0.000174 22 H 5.706535 -4.486321 16.810174 0.125891 1.098313 0.79497424E+01 0.76430119E+02 1.642150 1.561550 -0.861329 2.479202 0.999411 3.141962 8.172059 0.553866 1.150245 -0.742297 -0.005365 0.017167 0.036752 0.040917 0.000223 0.003832 0.010912 0.011658 0.034203 -0.015986 -0.000586 0.016572 1.661645 1.601210 -0.109688 -0.168246 1.481699 0.345560 1.902026 0.000451 23 H 4.402366 8.585970 13.362973 0.124629 1.085241 0.76940635E+01 0.73077706E+02 1.598409 1.511235 -0.907152 2.455272 0.998980 3.113402 7.944448 0.579345 1.113113 -0.751404 -0.028640 -0.010213 -0.026215 0.040147 0.001480 0.005934 0.012399 0.012713 0.024198 -0.016718 -0.000050 0.016769 1.630417 2.012317 0.095596 0.324024 1.305044 0.111920 1.573890 0.000358 24 H 6.591885 8.089964 12.777174 0.110421 1.178816 0.86481378E+01 0.85364240E+02 1.752010 1.650854 -0.957181 2.420150 0.998670 3.352120 8.988399 0.525082 1.181751 -0.733405 -0.000301 -0.018051 -0.035883 0.040168 0.000095 0.007620 0.012028 0.010140 0.028041 -0.016243 -0.001681 0.017925 1.791959 1.688104 -0.156412 -0.291892 1.531430 0.347574 2.156344 0.000033 25 H 9.232032 10.511975 11.997611 0.114568 1.149755 0.85487709E+01 0.84425095E+02 1.750870 1.664674 -0.855068 2.476414 0.999129 3.328795 9.027267 0.510214 1.215586 -0.725788 -0.000284 0.036269 0.019041 0.040964 -0.004952 -0.001237 0.003602 -0.029734 0.015208 -0.018223 0.003610 0.014613 1.783761 1.425111 0.082366 -0.005135 2.073990 0.364524 1.852181 -0.000000 26 H 9.283987 10.558943 9.694971 0.122266 1.059944 0.75554639E+01 0.73360465E+02 1.730870 1.615576 -1.214536 2.311209 0.994969 3.548431 9.985359 0.486945 1.295463 -0.704460 -0.002205 0.035807 -0.016486 0.039481 -0.001597 -0.000371 0.001192 -0.028054 -0.007969 -0.012798 -0.002728 0.015526 1.795597 1.378670 0.039294 0.018510 2.137063 -0.452721 1.871059 0.000043 27 H 9.333821 6.583493 9.631885 0.124050 1.057005 0.74064128E+01 0.70140411E+02 1.612589 1.514286 -0.849656 2.482435 0.999479 3.144172 8.185956 0.557066 1.161018 -0.738635 -0.000814 -0.035342 -0.020198 0.040714 -0.000048 0.000984 0.003163 -0.031243 -0.004202 -0.014995 -0.001875 0.016870 1.655314 1.231936 -0.028576 -0.029143 1.937275 0.411183 1.796731 0.000055 28 H 9.333821 6.522588 11.923260 0.107467 1.168991 0.84120685E+01 0.82411489E+02 1.733961 1.620116 -0.967382 2.410233 0.998726 3.357768 8.951971 0.534319 1.170093 -0.735671 0.004095 -0.038767 0.010696 0.040424 -0.002989 -0.000064 0.000541 -0.034547 -0.010632 -0.015759 -0.003557 0.019315 1.792110 1.320168 -0.054948 0.020367 2.094023 -0.495049 1.962139 0.000020 29 H 0.980777 7.172336 14.509787 0.121292 1.102423 0.79178382E+01 0.77615130E+02 1.769919 1.650169 -1.077160 2.375065 0.997001 3.498060 9.820393 0.484490 1.289679 -0.706789 0.032750 0.025005 -0.008548 0.042082 0.001040 -0.002069 -0.011142 0.012658 -0.030555 -0.017762 0.005601 0.012161 1.844764 1.939283 0.509722 -0.128857 2.108703 -0.221307 1.486305 0.000084 30 H 1.584088 5.098594 15.287097 0.127446 1.057912 0.77310834E+01 0.73958776E+02 1.615256 1.551909 -0.813363 2.504597 0.999640 3.119362 8.145996 0.548066 1.168217 -0.737952 0.040962 -0.005972 0.006532 0.041908 0.003122 0.000151 -0.003143 0.017526 -0.043226 -0.015160 -0.001351 0.016512 1.626238 2.027584 -0.209319 0.071598 1.521127 -0.089177 1.330003 0.000238 31 H 8.320174 4.056148 15.552959 0.125480 1.067846 0.77238830E+01 0.74138873E+02 1.643234 1.563831 -0.880258 2.471167 0.999222 3.198309 8.465096 0.537428 1.187341 -0.732324 -0.029687 -0.025695 0.009224 0.040331 0.005253 -0.000500 -0.004859 0.013724 -0.042186 -0.015604 -0.000213 0.015817 1.671947 1.714343 0.362421 -0.129450 1.891374 -0.240795 1.410125 0.000270 32 H 7.727466 6.143071 14.748613 0.107540 1.133389 0.82920144E+01 0.81090872E+02 1.711893 1.620367 -0.959385 2.416436 0.998779 3.346985 8.968257 0.527468 1.187402 -0.731648 -0.039598 0.001527 -0.001405 0.039652 0.005721 -0.001606 -0.005601 0.018034 -0.032618 -0.013976 -0.002506 0.016483 1.749969 2.228058 -0.335932 0.162271 1.622544 -0.143050 1.399307 0.000004 33 H 2.728152 6.027033 4.952253 0.119394 1.073012 0.74721516E+01 0.72620501E+02 1.762068 1.617619 -1.325367 2.250002 0.994772 3.689406 10.514057 0.479904 1.313221 -0.699458 -0.025816 0.010084 0.030172 0.040970 0.002350 -0.001452 0.009786 0.011527 0.036865 -0.015842 0.000069 0.015772 1.855926 2.282804 -0.147696 -0.503796 1.527907 0.152976 1.757066 0.000173 34 H 4.896465 6.504713 5.544811 0.125891 1.098311 0.79497263E+01 0.76429906E+02 1.642146 1.561547 -0.861329 2.479201 0.999411 3.141960 8.172044 0.553867 1.150242 -0.742297 0.005365 0.017167 0.036752 0.040917 -0.000223 -0.003832 0.010912 0.011658 0.034204 -0.015986 -0.000586 0.016572 1.661641 1.601207 0.109688 0.168246 1.481696 0.345559 1.902021 0.000445 35 H 6.200634 4.913004 2.097610 0.124629 1.085235 0.76940130E+01 0.73077073E+02 1.598400 1.511227 -0.907149 2.455274 0.998980 3.113393 7.944405 0.579348 1.113110 -0.751404 0.028641 -0.010213 -0.026215 0.040147 -0.001480 -0.005934 0.012399 0.012713 0.024198 -0.016718 -0.000050 0.016769 1.630408 2.012304 -0.095595 -0.324022 1.305038 0.111919 1.573883 0.000358 36 H 4.011115 4.416998 1.511812 0.110422 1.178807 0.86480498E+01 0.85363079E+02 1.751994 1.650840 -0.957178 2.420152 0.998670 3.352107 8.988323 0.525087 1.181742 -0.733407 0.000301 -0.018051 -0.035883 0.040168 -0.000095 -0.007620 0.012028 0.010140 0.028041 -0.016243 -0.001681 0.017925 1.791942 1.688088 0.156410 0.291888 1.531417 0.347569 2.156321 0.000033 37 H 1.370968 6.839009 0.732249 0.114568 1.149754 0.85487671E+01 0.84425038E+02 1.750868 1.664673 -0.855068 2.476414 0.999129 3.328794 9.027260 0.510215 1.215585 -0.725788 0.000284 0.036269 0.019041 0.040964 0.004952 0.001237 0.003602 -0.029734 0.015208 -0.018223 0.003610 0.014613 1.783759 1.425110 -0.082366 0.005135 2.073987 0.364524 1.852180 -0.000001 38 H 1.319013 -0.432091 20.960333 0.122266 1.059946 0.75554822E+01 0.73360694E+02 1.730873 1.615579 -1.214537 2.311209 0.994969 3.548435 9.985377 0.486945 1.295464 -0.704460 0.002205 0.035807 -0.016486 0.039481 0.001597 0.000371 0.001192 -0.028054 -0.007969 -0.012798 -0.002728 0.015526 1.795601 1.378672 -0.039294 -0.018511 2.137066 -0.452722 1.871064 0.000043 39 H 1.269179 -4.407541 20.897247 0.124050 1.057001 0.74063725E+01 0.70139866E+02 1.612578 1.514276 -0.849656 2.482434 0.999479 3.144163 8.185897 0.557072 1.161009 -0.738638 0.000814 -0.035342 -0.020198 0.040714 0.000047 -0.000984 0.003163 -0.031243 -0.004203 -0.014995 -0.001875 0.016870 1.655303 1.231929 0.028575 0.029143 1.937260 0.411179 1.796718 0.000058 40 H 1.269179 2.849622 0.657897 0.107468 1.168985 0.84120090E+01 0.82410671E+02 1.733946 1.620103 -0.967382 2.410233 0.998726 3.357757 8.951897 0.534325 1.170083 -0.735674 -0.004095 -0.038767 0.010696 0.040424 0.002989 0.000063 0.000541 -0.034547 -0.010632 -0.015758 -0.003557 0.019315 1.792094 1.320158 0.054947 -0.020367 2.094004 -0.495042 1.962121 0.000021 41 H 9.622222 3.499370 3.244424 0.121292 1.102423 0.79178384E+01 0.77615108E+02 1.769917 1.650167 -1.077160 2.375066 0.997001 3.498057 9.820373 0.484491 1.289676 -0.706790 -0.032750 0.025005 -0.008548 0.042082 -0.001040 0.002069 -0.011142 0.012658 -0.030555 -0.017762 0.005601 0.012161 1.844761 1.939281 -0.509721 0.128857 2.108700 -0.221307 1.486303 0.000084 42 H 9.018912 1.425628 4.021734 0.127446 1.057915 0.77311070E+01 0.73959047E+02 1.615257 1.551910 -0.813371 2.504593 0.999640 3.119367 8.146008 0.548067 1.168215 -0.737952 -0.040962 -0.005972 0.006532 0.041908 -0.003122 -0.000151 -0.003143 0.017526 -0.043226 -0.015160 -0.001352 0.016512 1.626239 2.027586 0.209319 -0.071598 1.521128 -0.089177 1.330004 0.000235 43 H 2.282826 0.383182 4.287597 0.125480 1.067846 0.77238844E+01 0.74138851E+02 1.643230 1.563828 -0.880266 2.471163 0.999222 3.198310 8.465082 0.537431 1.187336 -0.732325 0.029687 -0.025695 0.009224 0.040331 -0.005253 0.000500 -0.004859 0.013724 -0.042186 -0.015604 -0.000213 0.015817 1.671943 1.714339 -0.362420 0.129450 1.891369 -0.240794 1.410122 0.000268 44 H 2.875534 2.470105 3.483250 0.107541 1.133383 0.82919564E+01 0.81090081E+02 1.711880 1.620355 -0.959384 2.416436 0.998779 3.346973 8.968183 0.527474 1.187393 -0.731650 0.039598 0.001527 -0.001405 0.039652 -0.005722 0.001606 -0.005601 0.018034 -0.032618 -0.013976 -0.002507 0.016483 1.749955 2.228037 0.335928 -0.162269 1.622531 -0.143048 1.399297 -0.000000 45 H 2.728152 12.309933 6.313109 0.119394 1.073012 0.74721540E+01 0.72620528E+02 1.762068 1.617619 -1.325367 2.250002 0.994772 3.689405 10.514053 0.479904 1.313221 -0.699458 -0.025816 -0.010084 -0.030172 0.040970 -0.002350 0.001452 0.009786 0.011527 0.036865 -0.015842 0.000069 0.015772 1.855925 2.282802 0.147695 0.503796 1.527907 0.152976 1.757067 0.000174 46 H 4.896465 11.832253 5.720551 0.125891 1.098302 0.79496382E+01 0.76428829E+02 1.642135 1.561537 -0.861316 2.479208 0.999411 3.141945 8.171986 0.553870 1.150241 -0.742298 0.005365 -0.017167 -0.036752 0.040917 0.000223 0.003831 0.010912 0.011659 0.034203 -0.015987 -0.000585 0.016572 1.661630 1.601196 -0.109687 -0.168244 1.481687 0.345555 1.902008 0.000447 47 H 6.200634 -1.240038 9.167752 0.124630 1.085230 0.76939597E+01 0.73076442E+02 1.598395 1.511222 -0.907136 2.455280 0.998980 3.113384 7.944376 0.579349 1.113110 -0.751404 0.028641 0.010213 0.026214 0.040147 0.001480 0.005934 0.012399 0.012714 0.024197 -0.016719 -0.000050 0.016768 1.630403 2.012297 0.095595 0.324020 1.305034 0.111919 1.573877 0.000359 48 H 4.011115 -0.744032 9.753551 0.110422 1.178809 0.86480652E+01 0.85363271E+02 1.751995 1.650841 -0.957180 2.420151 0.998670 3.352109 8.988331 0.525087 1.181743 -0.733407 0.000301 0.018051 0.035883 0.040168 0.000095 0.007620 0.012028 0.010140 0.028041 -0.016243 -0.001681 0.017925 1.791944 1.688090 -0.156410 -0.291888 1.531419 0.347570 2.156323 0.000034 49 H 1.370968 -3.166043 10.533114 0.114568 1.149754 0.85487672E+01 0.84425040E+02 1.750868 1.664673 -0.855068 2.476414 0.999129 3.328795 9.027263 0.510215 1.215585 -0.725788 0.000284 -0.036269 -0.019041 0.040964 -0.004952 -0.001237 0.003602 -0.029734 0.015208 -0.018223 0.003610 0.014613 1.783759 1.425110 0.082366 -0.005135 2.073988 0.364523 1.852179 -0.000001 50 H 1.319013 -3.213011 12.835754 0.122266 1.059946 0.75554824E+01 0.73360694E+02 1.730872 1.615578 -1.214538 2.311208 0.994969 3.548436 9.985379 0.486945 1.295463 -0.704460 0.002205 -0.035807 0.016486 0.039481 -0.001597 -0.000371 0.001192 -0.028054 -0.007969 -0.012798 -0.002728 0.015526 1.795600 1.378672 0.039294 0.018511 2.137066 -0.452722 1.871062 0.000043 51 H 1.269179 0.762439 12.898840 0.124050 1.057001 0.74063667E+01 0.70139783E+02 1.612576 1.514274 -0.849656 2.482434 0.999479 3.144163 8.185890 0.557073 1.161007 -0.738638 0.000814 0.035342 0.020198 0.040714 -0.000047 0.000984 0.003163 -0.031243 -0.004203 -0.014995 -0.001875 0.016870 1.655300 1.231928 -0.028575 -0.029143 1.937258 0.411178 1.796715 0.000057 52 H 1.269179 0.823344 10.607465 0.107467 1.168986 0.84120208E+01 0.82410825E+02 1.733949 1.620105 -0.967383 2.410232 0.998726 3.357759 8.951908 0.534324 1.170084 -0.735674 -0.004095 0.038767 -0.010696 0.040424 -0.002989 -0.000063 0.000541 -0.034547 -0.010632 -0.015758 -0.003557 0.019315 1.792097 1.320160 -0.054947 0.020367 2.094008 -0.495043 1.962124 0.000020 53 H 9.622222 0.173596 8.020938 0.121292 1.102419 0.79178017E+01 0.77614659E+02 1.769913 1.650164 -1.077154 2.375069 0.997001 3.498050 9.820348 0.484491 1.289677 -0.706789 -0.032750 -0.025005 0.008548 0.042082 0.001040 -0.002069 -0.011142 0.012659 -0.030556 -0.017762 0.005601 0.012161 1.844757 1.939276 0.509719 -0.128857 2.108695 -0.221306 1.486300 0.000084 54 H 9.018912 2.247338 7.243628 0.127446 1.057920 0.77311556E+01 0.73959649E+02 1.615264 1.551917 -0.813374 2.504591 0.999640 3.119376 8.146046 0.548065 1.168217 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28.460206 75.503706 0.697930 0.363703 -1.132735 0.030318 -0.042225 0.040211 0.065719 0.057637 -0.037658 0.021490 0.014376 0.008078 -0.080121 0.018976 0.061145 9.724805 8.413908 2.443678 -1.189080 13.864458 -2.261699 6.896050 0.068474 175 O 9.317916 4.553316 6.162153 -0.585014 32.627050 0.51926419E+03 0.12392197E+05 8.121123 7.060949 0.354408 2.150077 0.996911 28.180241 74.143053 0.712816 0.360055 -1.136562 -0.009329 -0.051854 0.040347 0.066361 -0.020806 0.023358 0.038207 0.106575 0.052873 -0.083659 0.025652 0.058006 9.064042 11.133314 -3.241436 1.973638 9.622995 -1.621997 6.435818 0.065640 176 O 1.155727 10.253004 5.824192 -0.584064 38.660333 0.53494769E+03 0.12837078E+05 9.070612 7.197523 0.329873 2.151563 0.997279 27.625091 72.426395 0.702854 0.363150 -1.136318 0.066823 -0.069803 -0.020713 0.098827 -0.017068 -0.011480 -0.013594 -0.088902 0.177265 -0.078549 0.015298 0.063251 10.618392 7.903201 -2.975205 -0.491014 17.317973 2.943282 6.634003 0.053941 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 1.798012 The total net atomic charge of the unit cell is 0.000005 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= 220454 The rms potential error without charges in kcal/mol is= 3.75023 The rms potential error with partial charges in kcal/mol is= 0.89352 The RRMSE value at monopole order= 0.23826 The rms potential error with partial charges and cloud penetration in kcal/mol is= 0.88735 The RRMSE value at monopole order with cloud penetration is= 0.23661 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.39389 The RRMSE value at dipole order= 0.10503 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.38182 The RRMSE value at dipole order with cloud penetration= 0.10181 ****************************************************** 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.