150 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 10.762200 0.000000 0.000000 }, { 5.267578 10.001426 0.000000 }, { 0.873121 2.079018 26.126874 }] Tb 8.027447 7.005998 10.440821 2.050223 Tb 8.370157 8.967701 6.319830 2.184373 Tb 4.328349 0.488508 1.579108 2.107924 Tb 8.875452 5.074446 15.686053 2.050223 Tb 8.532742 3.112743 19.807044 2.184373 Tb 12.574550 11.591936 24.547766 2.107924 H 8.719966 5.806179 24.211774 0.122503 H 7.049307 4.267968 1.977804 0.117452 H 5.536074 1.790516 7.255433 0.118108 H 6.698960 3.430899 8.300508 0.131685 H 5.599994 3.888166 3.853714 0.117341 H 6.856614 5.543174 4.906627 0.116105 H 0.477426 0.138748 1.303731 0.104967 H 9.017798 0.199778 0.713264 0.107558 H 4.890358 7.890210 4.475534 0.123269 H 13.398937 8.042023 4.007862 0.125970 H 12.651095 7.514004 10.531743 0.125241 H 4.171405 7.732990 10.317503 0.118335 H 12.203262 8.822518 6.790375 0.103841 H 14.497514 8.947282 6.573521 0.103551 H 10.965662 8.909516 13.954363 0.120070 H 4.611109 1.539834 11.156175 0.114686 H 4.528387 7.586001 13.912560 0.115677 H 3.779248 4.647817 11.401768 0.112943 H 8.182933 6.274265 1.915100 0.122503 H 9.853592 7.812476 24.149070 0.117452 H 11.366825 10.289928 18.871441 0.118108 H 10.203939 8.649545 17.826366 0.131685 H 11.302905 8.192278 22.273160 0.117341 H 10.046285 6.537270 21.220247 0.116105 H 16.425473 11.941696 24.823143 0.104967 H 7.885101 11.880666 25.413610 0.107558 H 12.012541 4.190234 21.651340 0.123269 H 3.503962 4.038421 22.119012 0.125970 H 4.251804 4.566440 15.595131 0.125241 H 12.731494 4.347454 15.809371 0.118335 H 4.699637 3.257926 19.336499 0.103841 H 2.405385 3.133162 19.553353 0.103551 H 5.937237 3.170928 12.172511 0.120070 H 12.291790 10.540610 14.970699 0.114686 H 12.374512 4.494443 12.214314 0.115677 H 13.123651 7.432627 14.725106 0.112943 C 6.554180 2.473055 0.033965 0.654801 C 7.331545 3.810532 0.062704 -0.021815 C 8.791546 6.326368 24.979904 -0.110524 C 7.435220 4.560816 1.183547 -0.104704 C 4.771481 1.557134 4.749866 0.699555 C 5.529466 2.657961 5.437002 -0.039285 C 5.814205 2.539790 6.779924 -0.102240 C 6.505478 3.520988 7.396518 -0.069509 C 5.861394 3.787828 4.742028 -0.105288 C 6.592606 4.790107 5.384749 -0.112069 C 6.931903 4.677314 6.719832 -0.017398 C 7.736048 5.764774 7.352102 0.691900 C 6.990388 9.039365 3.344240 0.695520 C 5.544406 9.007140 2.939273 -0.032541 C 5.119679 9.701102 1.831494 -0.095087 C 14.555400 9.759879 1.489232 -0.122123 C 4.606474 8.375243 3.733530 -0.088533 C 14.017052 8.452596 3.448747 -0.095059 C 13.586465 9.141310 2.325292 -0.018950 C 12.115910 9.346018 2.019607 0.621153 C 10.677195 7.943415 8.789080 0.694237 C 12.191638 8.107499 8.676735 -0.015862 C 13.009252 7.794812 9.724423 -0.081830 C 14.386179 7.914019 9.588563 -0.070594 C 12.750742 8.565607 7.495800 -0.129151 C 14.131746 8.641639 7.370391 -0.114839 C 14.948286 8.273489 8.399790 -0.024761 C 5.668463 8.323310 8.271768 0.682978 C 9.377902 9.050575 11.843312 0.583037 C 10.281495 10.091821 12.472970 -0.004713 C 11.012607 9.767367 13.599038 -0.109419 C 5.090799 1.337127 11.926918 -0.116569 C 5.703943 6.302043 11.929531 0.604681 C 4.383261 6.142078 12.546125 -0.004981 C 3.945791 6.954224 13.552010 -0.100311 C 3.511681 5.227530 12.075841 -0.117859 C 9.475598 7.528371 -0.033965 0.654801 C 9.571354 8.269912 26.064170 -0.021817 C 8.111353 5.754076 1.146970 -0.110517 C 9.467679 7.519628 24.943327 -0.104696 C 12.131418 10.523310 21.377008 0.699555 C 11.373433 9.422483 20.689872 -0.039285 C 11.088694 9.540654 19.346950 -0.102240 C 10.397421 8.559456 18.730356 -0.069509 C 11.041505 8.292616 21.384846 -0.105288 C 10.310293 7.290337 20.742125 -0.112069 C 9.970996 7.403130 19.407042 -0.017398 C 9.166851 6.315670 18.774772 0.691900 C 9.912511 3.041079 22.782634 0.695520 C 11.358493 3.073304 23.187601 -0.032541 C 1.021020 2.379342 24.295380 -0.095087 C 2.347499 2.320565 24.637642 -0.122124 C 12.296425 3.705201 22.393344 -0.088533 C 2.885847 3.627848 22.678127 -0.095059 C 3.316434 2.939134 23.801582 -0.018950 C 4.786989 2.734426 24.107267 0.621153 C 6.225704 4.137029 17.337794 0.694238 C 4.711261 3.972945 17.450139 -0.015862 C 3.893647 4.285632 16.402451 -0.081830 C 2.516720 4.166425 16.538311 -0.070594 C 4.152157 3.514837 18.631074 -0.129151 C 2.771153 3.438805 18.756483 -0.114839 C 1.954613 3.806955 17.727084 -0.024761 C 11.234436 3.757134 17.855106 0.682978 C 7.524997 3.029869 14.283562 0.583037 C 6.621404 1.988623 13.653904 -0.004713 C 5.890292 2.313077 12.527836 -0.109419 C 11.812100 10.743317 14.199956 -0.116568 C 11.198956 5.778401 14.197343 0.604681 C 12.519638 5.938366 13.580749 -0.004981 C 12.957108 5.126220 12.574864 -0.100312 C 13.391218 6.852914 14.051033 -0.117860 O 5.766857 2.281148 1.003272 -0.674041 O 7.668265 3.772049 25.194145 -0.668227 O 4.481148 1.717664 3.524515 -0.700278 O 4.492111 0.521875 5.376911 -0.751163 O 8.157386 6.666024 6.662353 -0.697700 O 7.925457 5.654121 8.600967 -0.673774 O 7.724944 9.731923 2.633589 -0.713952 O 7.332157 8.408643 4.329223 -0.686503 O 11.811564 9.571726 0.783806 -0.789575 O 11.287898 9.333355 2.928823 -0.558928 O 9.975838 8.546060 7.979147 -0.773040 O 10.271625 7.185815 9.687845 -0.629003 O 6.159532 8.604420 7.166602 -0.728161 O 6.395319 8.097348 9.290716 -0.683488 O 8.653546 9.340793 10.840040 -0.663649 O 9.355399 7.888152 12.355399 -0.632181 O 6.443984 7.253528 12.310983 -0.661097 O 6.078661 5.566391 11.017703 -0.658918 O 11.136042 9.799296 25.123602 -0.674041 O 9.234634 8.308395 0.932729 -0.668227 O 12.421751 10.362780 22.602359 -0.700278 O 12.410788 11.558569 20.749963 -0.751163 O 8.745513 5.414420 19.464521 -0.697700 O 8.977442 6.426323 17.525907 -0.673774 O 9.177955 2.348521 23.493285 -0.713952 O 9.570742 3.671801 21.797651 -0.686503 O 5.091335 2.508718 25.343068 -0.789575 O 5.615001 2.747089 23.198051 -0.558928 O 6.927061 3.534384 18.147727 -0.773040 O 6.631274 4.894629 16.439029 -0.629003 O 10.743367 3.476024 18.960272 -0.728161 O 10.507580 3.983096 16.836158 -0.683488 O 8.249353 2.739651 15.286834 -0.663649 O 7.547500 4.192292 13.771475 -0.632181 O 10.458915 4.826916 13.815891 -0.661097 O 10.824238 6.514053 15.109171 -0.658918 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 Tb 8.027447 7.005998 10.440821 2.050223 119.975553 0.25642067E+04 0.83540238E+05 16.191426 13.627658 2.397776 2.494482 0.999817 73.918791 170.476826 0.692218 0.271594 -1.331722 0.000052 -0.038088 0.012227 0.040002 -0.165108 0.060321 -0.101853 -0.159187 -0.265128 -0.139820 -0.127077 0.266897 19.576345 25.342095 5.323406 0.167892 13.871732 1.722580 19.515209 -0.000040 2 Tb 8.370157 8.967701 6.319830 2.184373 90.340473 0.16636169E+04 0.48488819E+05 13.015778 10.631031 3.145819 2.757900 0.996228 68.655013 148.217541 0.824877 0.254759 -1.357504 0.021700 -0.018059 0.001987 0.028301 -0.129669 -0.020042 0.171250 -0.069920 -0.264208 -0.209761 -0.038583 0.248344 15.494049 16.553417 4.352997 0.531634 14.304078 -3.821340 15.624652 -0.000000 3 Tb 4.328349 0.488508 1.579108 2.107924 117.141689 0.23071772E+04 0.73109804E+05 15.733326 12.777635 2.329760 2.488089 0.999840 72.123773 163.331697 0.728384 0.265370 -1.341254 -0.027737 0.009622 0.000384 0.029361 -0.060469 0.055867 -0.011362 0.003924 -0.238101 -0.102324 -0.010339 0.112662 19.025925 20.140847 4.562463 -1.077889 16.255797 2.318232 20.681133 0.000051 4 Tb 8.875452 5.074446 15.686053 2.050223 119.975554 0.25642068E+04 0.83540239E+05 16.191426 13.627658 2.397776 2.494482 0.999817 73.918791 170.476826 0.692218 0.271594 -1.331722 -0.000052 0.038088 -0.012227 0.040002 -0.165108 0.060321 -0.101853 -0.159187 -0.265128 -0.139820 -0.127077 0.266897 19.576346 25.342095 5.323407 0.167892 13.871732 1.722580 19.515209 -0.000040 5 Tb 8.532742 3.112743 19.807044 2.184373 90.340470 0.16636168E+04 0.48488816E+05 13.015778 10.631031 3.145819 2.757900 0.996228 68.655012 148.217537 0.824877 0.254759 -1.357504 -0.021700 0.018059 -0.001987 0.028301 -0.129668 -0.020042 0.171250 -0.069920 -0.264208 -0.209761 -0.038583 0.248344 15.494049 16.553417 4.352998 0.531633 14.304078 -3.821340 15.624651 -0.000000 6 Tb 12.574550 11.591936 24.547766 2.107924 117.141697 0.23071773E+04 0.73109812E+05 15.733327 12.777636 2.329760 2.488089 0.999840 72.123773 163.331700 0.728384 0.265370 -1.341254 0.027737 -0.009622 -0.000384 0.029361 -0.060469 0.055867 -0.011362 0.003924 -0.238101 -0.102324 -0.010338 0.112662 19.025927 20.140850 4.562463 -1.077890 16.255797 2.318232 20.681134 0.000051 7 H 8.719966 5.806179 24.211774 0.122503 1.051532 0.74894124E+01 0.72210264E+02 1.704405 1.598676 -0.828736 2.494229 0.999355 3.338975 9.216537 0.496421 1.279689 -0.710040 -0.000769 -0.022580 -0.034899 0.041574 0.006557 -0.004041 0.007121 -0.008348 0.036558 -0.015678 0.000458 0.015220 1.748591 1.372500 0.106797 -0.019334 1.876815 0.440324 1.996457 0.000017 8 H 7.049307 4.267968 1.977804 0.117452 1.006865 0.69934455E+01 0.66473660E+02 1.663629 1.547618 -0.961932 2.425806 0.998087 3.432598 9.496254 0.501741 1.284304 -0.707369 -0.015753 -0.010472 0.031893 0.037080 0.005553 -0.006546 0.003195 -0.010861 0.026389 -0.014442 0.003350 0.011092 1.712412 1.457436 0.198215 -0.393915 1.549211 -0.244343 2.130589 0.000013 9 H 5.536074 1.790516 7.255433 0.118108 1.128245 0.80604212E+01 0.79122279E+02 1.777697 1.650609 -1.027050 2.397176 0.997597 3.458795 9.619699 0.492270 1.267540 -0.712043 -0.005800 -0.028817 0.025327 0.038801 0.003557 0.000906 -0.008066 -0.015462 0.043320 -0.015982 -0.002163 0.018145 1.836192 1.465401 0.288796 -0.089616 2.281789 -0.383322 1.761384 -0.000010 10 H 6.698960 3.430899 8.300508 0.131685 1.030116 0.72648984E+01 0.68916707E+02 1.631681 1.537084 -0.800809 2.516174 0.999721 3.139327 8.356191 0.529437 1.219543 -0.724872 0.006040 -0.005337 0.042007 0.042774 0.005043 0.003199 -0.007535 -0.007637 0.037591 -0.014157 -0.001551 0.015708 1.669695 1.320640 0.045434 0.174503 1.457345 -0.012236 2.231101 -0.000018 11 H 5.599994 3.888166 3.853714 0.117341 1.154095 0.83415045E+01 0.82328929E+02 1.782915 1.662844 -1.033428 2.391463 0.997377 3.450961 9.526543 0.499239 1.243053 -0.717759 -0.012433 0.004276 -0.036936 0.039206 0.003739 0.007508 -0.008462 -0.010105 0.026151 -0.015025 0.000085 0.014940 1.829552 1.452245 0.064275 0.180935 1.582936 -0.053538 2.453474 0.000016 12 H 6.856614 5.543174 4.906627 0.116105 1.000541 0.70383319E+01 0.67149796E+02 1.670810 1.564198 -0.953927 2.427997 0.998437 3.460002 9.656626 0.492477 1.303603 -0.703241 0.011108 0.031762 -0.020823 0.039570 0.005457 0.000703 -0.008485 -0.009379 0.027770 -0.012771 -0.001751 0.014522 1.722501 1.378253 0.227706 -0.079261 2.092110 -0.337568 1.697140 0.000007 13 H 0.477426 0.138748 1.303731 0.104967 1.221639 0.90268906E+01 0.91203384E+02 1.868761 1.741246 -1.218144 2.293981 0.995043 3.678849 10.398899 0.481305 1.259544 -0.712782 0.019984 0.017595 -0.020460 0.033579 -0.000198 -0.001996 -0.008591 -0.004056 0.010314 -0.007432 -0.003312 0.010744 1.920265 2.143296 0.254252 -0.395674 1.591249 -0.327644 2.026250 0.000021 14 H 9.017798 0.199778 0.713264 0.107558 1.106647 0.80079975E+01 0.79366991E+02 1.817974 1.690987 -1.249935 2.282028 0.994343 3.780454 10.960226 0.461533 1.339022 -0.694491 -0.008149 0.024147 -0.028945 0.038566 -0.001270 -0.002404 -0.014122 0.007610 0.001149 -0.016417 0.003819 0.012598 1.883614 1.791260 -0.197433 0.265318 1.629893 -0.457343 2.229691 0.000013 15 H 4.890358 7.890210 4.475534 0.123269 1.058704 0.74753283E+01 0.72542757E+02 1.750472 1.623615 -1.061999 2.385924 0.996829 3.513789 9.953858 0.477282 1.322412 -0.699359 0.011304 -0.022767 0.032105 0.040949 -0.000299 0.000249 -0.014380 0.004746 0.008661 -0.015231 0.000919 0.014312 1.821828 1.646273 -0.202970 0.240127 1.658496 -0.448574 2.160715 0.000005 16 H 13.398937 8.042023 4.007862 0.125970 1.119082 0.81443260E+01 0.79302777E+02 1.709177 1.616899 -0.833912 2.495748 0.999403 3.218650 8.610447 0.522554 1.203765 -0.729027 -0.025457 -0.016702 0.026384 0.040288 0.005360 -0.001832 -0.011132 0.009902 0.001268 -0.014376 0.002122 0.012254 1.733528 1.869037 0.199591 -0.322154 1.500267 -0.265215 1.831281 0.000020 17 H 12.651095 7.514004 10.531743 0.125241 0.969708 0.69135373E+01 0.66127146E+02 1.677952 1.582790 -1.082538 2.376578 0.996827 3.554785 10.164059 0.471247 1.358869 -0.691114 -0.015958 -0.009880 0.035683 0.040318 0.002182 -0.003362 -0.003616 0.015946 0.032603 -0.014108 0.001396 0.012712 1.723712 1.631695 0.051629 -0.278992 1.397103 -0.303857 2.142339 -0.000012 18 H 4.171405 7.732990 10.317503 0.118335 1.089390 0.78266301E+01 0.77024507E+02 1.791104 1.665401 -1.295365 2.270045 0.994136 3.696056 10.631787 0.468336 1.328906 -0.696730 0.023574 -0.002654 0.030758 0.038843 0.000597 0.005520 0.001187 0.009564 0.016836 -0.007695 -0.002010 0.009705 1.857099 1.935101 -0.178493 0.449691 1.449971 -0.326019 2.186225 -0.000013 19 H 12.203262 8.822518 6.790375 0.103841 1.148641 0.83479880E+01 0.82948672E+02 1.812145 1.688809 -1.078912 2.358040 0.996905 3.656894 10.347334 0.481136 1.281181 -0.707723 -0.019736 0.014055 -0.027044 0.036310 0.000787 0.001410 -0.012437 0.009538 0.031750 -0.016013 -0.000463 0.016476 1.868105 1.977498 -0.207556 0.406398 1.519585 -0.282419 2.107233 0.000002 20 H 14.497514 8.947282 6.573521 0.103551 1.212447 0.88329764E+01 0.88541765E+02 1.845800 1.711833 -1.147330 2.328469 0.995880 3.600841 10.056704 0.491154 1.244076 -0.716757 0.013598 0.013636 -0.029415 0.035158 -0.000714 0.001444 -0.008748 0.011371 0.020415 -0.012960 0.001985 0.010975 1.910073 1.781416 0.075631 -0.390858 1.479157 -0.296817 2.469646 0.000002 21 H 10.965662 8.909516 13.954363 0.120070 1.044173 0.72739003E+01 0.70225532E+02 1.732808 1.598554 -1.248257 2.289949 0.994777 3.641735 10.346403 0.481570 1.317403 -0.698848 -0.002886 -0.037060 0.013965 0.039709 0.002232 0.007753 -0.005037 -0.011839 0.003178 -0.012509 0.003255 0.009254 1.812669 1.413006 0.011716 0.062840 2.469771 -0.328763 1.555230 -0.000013 22 H 4.611109 1.539834 11.156175 0.114686 1.124452 0.82659754E+01 0.80825417E+02 1.706624 1.621337 -0.988910 2.406539 0.998345 3.337798 8.962126 0.525253 1.192569 -0.730377 -0.019905 0.009109 -0.029384 0.036642 0.000864 0.008523 -0.009884 -0.011840 0.009010 -0.014206 -0.000743 0.014949 1.729968 1.577855 -0.045749 0.381059 1.605973 -0.111665 2.006078 -0.000021 23 H 4.528387 7.586001 13.912560 0.115677 1.140236 0.84599817E+01 0.82658925E+02 1.682717 1.610952 -0.976400 2.415363 0.998541 3.249603 8.536846 0.544952 1.150343 -0.741846 0.027346 0.027582 0.014384 0.041418 0.005834 0.000393 0.014803 -0.002004 -0.004433 -0.015643 -0.000690 0.016333 1.691712 1.802189 0.316388 0.123341 1.734117 0.200197 1.538831 -0.000043 24 H 3.779248 4.647817 11.401768 0.112943 1.153190 0.85099279E+01 0.84030166E+02 1.756751 1.661332 -0.950858 2.426808 0.998559 3.378184 9.190670 0.510010 1.216237 -0.724963 0.011790 -0.025488 -0.024963 0.037574 0.003365 -0.001216 0.015930 -0.003128 -0.010439 -0.016927 0.000513 0.016414 1.800235 1.650052 -0.242366 -0.267631 1.868977 0.361666 1.881678 -0.000021 25 H 8.182933 6.274265 1.915100 0.122503 1.051537 0.74894498E+01 0.72210704E+02 1.704409 1.598679 -0.828739 2.494227 0.999355 3.338981 9.216554 0.496421 1.279687 -0.710041 0.000769 0.022580 0.034899 0.041574 0.006558 -0.004041 0.007121 -0.008348 0.036558 -0.015678 0.000458 0.015220 1.748595 1.372502 0.106797 -0.019334 1.876820 0.440327 1.996463 0.000017 26 H 9.853592 7.812476 24.149070 0.117452 1.006868 0.69934728E+01 0.66473980E+02 1.663633 1.547621 -0.961934 2.425805 0.998087 3.432603 9.496270 0.501741 1.284303 -0.707369 0.015753 0.010472 -0.031893 0.037080 0.005553 -0.006546 0.003195 -0.010861 0.026389 -0.014442 0.003350 0.011092 1.712416 1.457439 0.198216 -0.393917 1.549214 -0.244344 2.130594 0.000013 27 H 11.366825 10.289928 18.871441 0.118108 1.128244 0.80604204E+01 0.79122277E+02 1.777698 1.650609 -1.027050 2.397175 0.997597 3.458795 9.619702 0.492270 1.267541 -0.712043 0.005800 0.028817 -0.025327 0.038801 0.003557 0.000906 -0.008066 -0.015462 0.043320 -0.015982 -0.002163 0.018145 1.836192 1.465402 0.288796 -0.089616 2.281790 -0.383323 1.761385 -0.000010 28 H 10.203939 8.649545 17.826366 0.131685 1.030117 0.72648998E+01 0.68916728E+02 1.631681 1.537085 -0.800809 2.516174 0.999721 3.139327 8.356193 0.529436 1.219544 -0.724872 -0.006040 0.005337 -0.042007 0.042774 0.005043 0.003199 -0.007535 -0.007637 0.037591 -0.014157 -0.001551 0.015708 1.669696 1.320641 0.045434 0.174503 1.457345 -0.012236 2.231102 -0.000018 29 H 11.302905 8.192278 22.273160 0.117341 1.154096 0.83415086E+01 0.82328980E+02 1.782916 1.662844 -1.033429 2.391463 0.997377 3.450962 9.526546 0.499239 1.243053 -0.717759 0.012433 -0.004276 0.036936 0.039206 0.003739 0.007508 -0.008462 -0.010105 0.026151 -0.015025 0.000085 0.014940 1.829552 1.452246 0.064275 0.180935 1.582936 -0.053538 2.453475 0.000016 30 H 10.046285 6.537270 21.220247 0.116105 1.000541 0.70383313E+01 0.67149791E+02 1.670810 1.564199 -0.953927 2.427997 0.998437 3.460002 9.656627 0.492477 1.303603 -0.703241 -0.011108 -0.031762 0.020823 0.039570 0.005457 0.000703 -0.008485 -0.009379 0.027770 -0.012771 -0.001751 0.014522 1.722501 1.378253 0.227706 -0.079261 2.092110 -0.337568 1.697140 0.000007 31 H 16.425473 11.941696 24.823143 0.104967 1.221639 0.90268936E+01 0.91203422E+02 1.868761 1.741246 -1.218144 2.293981 0.995043 3.678850 10.398902 0.481305 1.259543 -0.712782 -0.019984 -0.017595 0.020460 0.033579 -0.000198 -0.001996 -0.008591 -0.004056 0.010314 -0.007432 -0.003312 0.010744 1.920265 2.143297 0.254252 -0.395674 1.591249 -0.327644 2.026250 0.000021 32 H 7.885101 11.880666 25.413610 0.107558 1.106647 0.80079974E+01 0.79366994E+02 1.817974 1.690987 -1.249934 2.282028 0.994343 3.780454 10.960228 0.461532 1.339023 -0.694490 0.008150 -0.024147 0.028945 0.038566 -0.001270 -0.002404 -0.014122 0.007610 0.001149 -0.016417 0.003819 0.012598 1.883615 1.791260 -0.197433 0.265318 1.629893 -0.457343 2.229691 0.000013 33 H 12.012541 4.190234 21.651340 0.123269 1.058704 0.74753283E+01 0.72542757E+02 1.750472 1.623615 -1.061999 2.385924 0.996829 3.513789 9.953858 0.477282 1.322412 -0.699359 -0.011304 0.022767 -0.032105 0.040949 -0.000299 0.000249 -0.014380 0.004746 0.008661 -0.015231 0.000919 0.014312 1.821828 1.646273 -0.202970 0.240127 1.658496 -0.448574 2.160715 0.000005 34 H 3.503962 4.038421 22.119012 0.125970 1.119082 0.81443295E+01 0.79302817E+02 1.709177 1.616899 -0.833912 2.495748 0.999403 3.218651 8.610449 0.522554 1.203764 -0.729027 0.025457 0.016702 -0.026384 0.040288 0.005360 -0.001832 -0.011132 0.009902 0.001268 -0.014376 0.002122 0.012254 1.733528 1.869037 0.199591 -0.322154 1.500267 -0.265215 1.831281 0.000020 35 H 4.251804 4.566440 15.595131 0.125241 0.969707 0.69135366E+01 0.66127139E+02 1.677952 1.582790 -1.082538 2.376578 0.996827 3.554785 10.164060 0.471247 1.358869 -0.691114 0.015958 0.009880 -0.035683 0.040318 0.002182 -0.003362 -0.003616 0.015946 0.032603 -0.014108 0.001396 0.012712 1.723712 1.631695 0.051629 -0.278992 1.397103 -0.303857 2.142339 -0.000012 36 H 12.731494 4.347454 15.809371 0.118335 1.089390 0.78266352E+01 0.77024566E+02 1.791104 1.665402 -1.295365 2.270045 0.994136 3.696057 10.631789 0.468336 1.328906 -0.696730 -0.023574 0.002654 -0.030758 0.038843 0.000597 0.005520 0.001187 0.009564 0.016836 -0.007695 -0.002010 0.009705 1.857099 1.935102 -0.178493 0.449691 1.449971 -0.326019 2.186225 -0.000013 37 H 4.699637 3.257926 19.336499 0.103841 1.148641 0.83479875E+01 0.82948668E+02 1.812146 1.688809 -1.078912 2.358040 0.996905 3.656894 10.347335 0.481136 1.281182 -0.707723 0.019736 -0.014055 0.027044 0.036310 0.000787 0.001410 -0.012437 0.009538 0.031750 -0.016013 -0.000463 0.016476 1.868105 1.977498 -0.207556 0.406398 1.519585 -0.282419 2.107233 0.000002 38 H 2.405385 3.133162 19.553353 0.103551 1.212447 0.88329762E+01 0.88541765E+02 1.845800 1.711833 -1.147330 2.328469 0.995880 3.600841 10.056705 0.491154 1.244076 -0.716757 -0.013598 -0.013636 0.029415 0.035158 -0.000714 0.001444 -0.008748 0.011371 0.020415 -0.012960 0.001985 0.010975 1.910073 1.781416 0.075631 -0.390858 1.479157 -0.296817 2.469646 0.000002 39 H 5.937237 3.170928 12.172511 0.120070 1.044173 0.72739003E+01 0.70225533E+02 1.732809 1.598554 -1.248257 2.289949 0.994777 3.641735 10.346403 0.481570 1.317403 -0.698848 0.002886 0.037060 -0.013965 0.039709 0.002232 0.007753 -0.005037 -0.011839 0.003178 -0.012509 0.003255 0.009254 1.812669 1.413006 0.011716 0.062840 2.469771 -0.328763 1.555230 -0.000013 40 H 12.291790 10.540610 14.970699 0.114686 1.124452 0.82659790E+01 0.80825456E+02 1.706624 1.621337 -0.988910 2.406539 0.998345 3.337799 8.962127 0.525253 1.192569 -0.730377 0.019905 -0.009109 0.029384 0.036642 0.000864 0.008523 -0.009884 -0.011840 0.009010 -0.014206 -0.000743 0.014949 1.729968 1.577854 -0.045749 0.381059 1.605972 -0.111665 2.006078 -0.000022 41 H 12.374512 4.494443 12.214314 0.115677 1.140236 0.84599830E+01 0.82658946E+02 1.682717 1.610953 -0.976399 2.415363 0.998541 3.249603 8.536848 0.544952 1.150343 -0.741845 -0.027346 -0.027582 -0.014384 0.041418 0.005834 0.000393 0.014803 -0.002004 -0.004433 -0.015643 -0.000690 0.016333 1.691713 1.802189 0.316388 0.123341 1.734117 0.200197 1.538831 -0.000043 42 H 13.123651 7.432627 14.725106 0.112943 1.153190 0.85099295E+01 0.84030190E+02 1.756752 1.661333 -0.950858 2.426808 0.998559 3.378184 9.190672 0.510010 1.216238 -0.724963 -0.011790 0.025488 0.024963 0.037574 0.003365 -0.001216 0.015930 -0.003128 -0.010439 -0.016927 0.000513 0.016414 1.800236 1.650052 -0.242366 -0.267631 1.868977 0.361666 1.881679 -0.000021 43 C 6.554180 2.473055 0.033965 0.654801 23.302315 0.24726255E+03 0.51147966E+04 7.597846 5.633409 -0.143309 2.017890 0.999116 22.003467 61.929252 0.615206 0.481300 -1.013011 -0.041195 -0.069005 -0.004519 0.080493 -0.070374 0.066161 -0.036959 0.075806 0.095037 -0.095824 -0.029537 0.125361 9.058214 7.173695 3.236731 -1.837720 11.999445 1.203413 8.001503 0.000030 44 C 7.331545 3.810532 0.062704 -0.021815 36.932038 0.43520683E+03 0.10132155E+05 9.554678 6.875711 0.079570 2.030529 0.999279 26.987966 74.717207 0.645846 0.407353 -1.080870 0.022897 0.047236 0.005528 0.052784 -0.002631 -0.014616 -0.002639 0.004911 0.001442 -0.014472 -0.001519 0.015991 11.764501 7.927599 5.678401 -1.211912 17.111074 1.203902 10.254832 0.000031 45 C 8.791546 6.326368 24.979904 -0.110524 33.327823 0.42343994E+03 0.98973516E+04 9.017596 6.881131 0.139651 2.017124 0.999672 29.117656 83.677772 0.624913 0.419333 -1.061523 0.005979 0.015817 0.016997 0.023975 -0.003704 0.002027 0.024317 -0.010241 0.065328 -0.022632 -0.013319 0.035951 10.390524 7.203430 4.453049 -1.704981 14.319977 0.029543 9.648164 0.000054 46 C 7.435220 4.560816 1.183547 -0.104704 33.067079 0.40684996E+03 0.94379289E+04 9.021202 6.791306 0.045207 1.992922 0.999742 28.943904 83.524401 0.621098 0.425112 -1.055331 0.007448 0.012538 -0.013611 0.019948 -0.002051 -0.013385 -0.010394 0.017253 0.034371 -0.020164 -0.002541 0.022705 10.423073 6.792945 4.187431 -1.119045 14.429653 1.243157 10.046621 0.000052 47 C 4.771481 1.557134 4.749866 0.699555 23.513346 0.23372617E+03 0.47912854E+04 7.752108 5.553759 -0.432922 1.929697 0.998480 21.820336 62.151073 0.603759 0.494878 -1.000935 -0.028769 -0.073750 -0.043935 0.090537 -0.088451 -0.027494 -0.009917 0.096386 -0.133168 -0.090086 -0.034903 0.124990 9.364893 6.187405 3.473262 1.594859 11.287412 1.145442 10.619861 0.000014 48 C 5.529466 2.657961 5.437002 -0.039285 36.851145 0.42246301E+03 0.97751055E+04 9.535107 6.773978 0.118511 2.046370 0.999365 26.922646 74.617238 0.649895 0.407315 -1.079519 0.040075 0.040612 0.026096 0.062740 -0.009846 0.003874 0.000240 -0.012747 0.000613 -0.012791 0.000923 0.011868 11.752944 7.334362 4.923053 2.655307 15.330660 2.300367 12.593811 0.000008 49 C 5.814205 2.539790 6.779924 -0.102240 32.320425 0.39829327E+03 0.91854779E+04 8.853459 6.694858 0.071399 2.003042 0.999735 28.711251 82.464354 0.629356 0.421999 -1.057846 0.010808 0.014113 -0.007231 0.019191 -0.015677 -0.012155 -0.017706 -0.024024 0.043077 -0.034479 0.006548 0.027931 10.168697 6.472320 3.548733 2.250006 12.340521 1.644968 11.693249 -0.000014 50 C 6.505478 3.520988 7.396518 -0.069509 31.252905 0.38425232E+03 0.87575734E+04 8.635113 6.561788 0.110525 2.027153 0.999694 27.793587 78.624752 0.639558 0.420203 -1.061990 -0.011572 0.007395 -0.022351 0.026233 -0.014958 -0.005325 -0.009949 0.013926 0.059073 -0.028949 0.006611 0.022338 9.917933 6.375505 3.887544 1.628124 13.303172 1.289569 10.075122 -0.000022 51 C 5.861394 3.787828 4.742028 -0.105288 33.315116 0.41507231E+03 0.96635884E+04 9.024902 6.823634 0.057952 1.992733 0.999671 29.067700 83.655158 0.625392 0.420667 -1.059570 0.007049 0.005375 0.024333 0.025897 -0.011154 0.008380 -0.003983 0.008522 0.068541 -0.023415 -0.002748 0.026163 10.398899 6.577746 3.925084 1.670757 13.775810 0.967863 10.843140 0.000026 52 C 6.592606 4.790107 5.384749 -0.112069 33.502871 0.42764543E+03 0.10020232E+05 9.061457 6.926503 0.144560 2.019788 0.999715 29.116204 83.772489 0.621350 0.420703 -1.060673 -0.010787 -0.019426 0.007443 0.023433 0.002001 -0.011365 -0.019681 -0.012277 -0.031585 -0.025396 0.000143 0.025252 10.417690 6.644059 3.564606 2.385158 12.523414 1.883345 12.085597 0.000019 53 C 6.931903 4.677314 6.719832 -0.017398 36.232374 0.42067332E+03 0.97079949E+04 9.438343 6.768622 0.160078 2.066339 0.999377 26.471045 72.890936 0.649882 0.408401 -1.080509 -0.030229 -0.034478 -0.006643 0.046332 -0.011474 -0.009406 -0.007049 0.010479 0.029225 -0.021448 0.005884 0.015564 11.573664 7.643540 5.179654 2.743291 15.202933 2.570101 11.874521 -0.000001 54 C 7.736048 5.764774 7.352102 0.691900 21.506686 0.22161490E+03 0.44780564E+04 7.288111 5.395916 -0.304139 1.982611 0.998529 21.340620 60.132481 0.615252 0.492677 -1.003152 0.052235 0.049526 0.022700 0.075476 -0.085687 -0.026412 -0.007023 0.123022 -0.132845 -0.090840 -0.039164 0.130004 8.615601 6.074893 3.242935 1.316506 9.985587 1.078968 9.786325 -0.000002 55 C 6.990388 9.039365 3.344240 0.695520 22.477839 0.21634598E+03 0.43602228E+04 7.515396 5.354502 -0.349576 1.963213 0.998922 21.589926 61.436720 0.611541 0.496959 -0.997575 0.078088 -0.018993 0.003832 0.080456 -0.036897 -0.040245 0.060736 -0.151845 -0.039529 -0.090503 -0.034881 0.125384 9.020243 12.039021 0.749090 0.652083 5.897209 -2.669933 9.124499 0.000016 56 C 5.544406 9.007140 2.939273 -0.032541 36.680958 0.42231361E+03 0.97723905E+04 9.522758 6.786296 0.152957 2.060804 0.999395 26.746190 74.170806 0.647260 0.408942 -1.078266 -0.049541 0.000352 -0.019343 0.053184 -0.008131 -0.009747 -0.003781 -0.022966 -0.008528 -0.019278 0.003758 0.015520 11.640586 17.913583 -0.108791 2.100605 6.628492 -3.173623 10.379683 0.000019 57 C 5.119679 9.701102 1.831494 -0.095087 33.696440 0.40953007E+03 0.95383346E+04 9.190488 6.839932 -0.023151 1.970689 0.999595 29.189208 85.058930 0.613861 0.428400 -1.050802 -0.020531 -0.005247 0.016192 0.026670 0.002445 -0.022609 0.009445 -0.033472 0.013421 -0.033751 0.010010 0.023741 10.703983 15.496309 -1.062109 2.346097 6.389476 -3.164838 10.226164 0.000049 58 C 14.555400 9.759879 1.489232 -0.122123 35.130923 0.44905034E+03 0.10679593E+05 9.414192 7.137120 0.050048 1.985335 0.999609 29.858030 87.309080 0.605430 0.425385 -1.054913 0.006810 0.006393 0.029415 0.030862 -0.015077 -0.004319 -0.020229 -0.029456 0.009519 -0.028190 -0.002746 0.030936 10.876967 16.771431 -0.525972 1.368688 6.272685 -2.757528 9.586784 0.000046 59 C 4.606474 8.375243 3.733530 -0.088533 33.159063 0.41794517E+03 0.97534141E+04 9.054725 6.891243 0.025844 1.991473 0.999592 28.758887 83.034745 0.615973 0.426096 -1.055514 -0.017320 0.014308 -0.016954 0.028145 -0.013125 0.001228 -0.003222 -0.034871 0.032868 -0.027302 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0.060633 0.081888 -0.060969 -0.015407 -0.018871 0.102221 0.081432 -0.097608 0.030638 0.066971 10.232749 6.764048 0.935644 1.882533 7.572057 2.341827 16.362143 -0.000039 139 O 9.177955 2.348521 23.493285 -0.713952 50.823863 0.69136451E+03 0.17754254E+05 10.973765 8.221248 0.061502 2.018658 0.997486 30.786510 84.503079 0.650596 0.366606 -1.129483 0.067497 0.062880 -0.044730 0.102521 -0.015395 -0.044829 0.054392 -0.118064 -0.039234 -0.084105 -0.017217 0.101322 13.253344 18.405290 4.934314 -5.763880 9.332984 -2.863838 12.021759 0.000033 140 O 9.570742 3.671801 21.797651 -0.686503 46.124928 0.64123283E+03 0.16141696E+05 10.257133 7.910545 0.182643 2.076783 0.996631 29.753875 80.561410 0.664882 0.365956 -1.131258 0.052572 0.064562 0.101368 0.131177 -0.027966 -0.027986 0.012435 -0.137783 0.091002 -0.094636 0.026362 0.068274 12.020699 9.244538 -0.917132 3.430764 9.024785 -4.695904 17.792774 0.000016 141 O 5.091335 2.508718 25.343068 -0.789575 56.016381 0.89285138E+03 0.24427387E+05 11.740824 9.368933 -0.134246 1.928282 0.998859 33.271138 94.072709 0.607262 0.368665 -1.128592 -0.051390 0.009157 -0.081089 0.096438 0.047111 0.040169 -0.020892 -0.157093 -0.018892 -0.107842 0.012132 0.095711 13.925360 13.442004 -0.595690 5.865587 8.473613 -2.181384 19.860462 0.000028 142 O 5.615001 2.747089 23.198051 -0.558928 32.169240 0.49494723E+03 0.11669185E+05 8.037879 6.915649 0.461791 2.205372 0.996617 27.352070 71.489981 0.716946 0.362358 -1.134937 -0.047338 0.042449 -0.041007 0.075659 0.021539 -0.058205 0.042011 -0.126158 -0.031033 -0.106958 0.020374 0.086584 8.803448 11.092773 -0.721874 -3.097629 5.426921 0.407319 9.890650 0.000028 143 O 6.927061 3.534384 18.147727 -0.773040 50.715369 0.77887469E+03 0.20599370E+05 10.889732 8.706755 0.094050 2.005061 0.998755 32.403027 90.158367 0.634517 0.364986 -1.131123 -0.102163 0.024699 -0.104741 0.148384 -0.018264 0.017497 0.055840 -0.149561 0.034889 -0.089705 -0.013596 0.103301 12.529963 15.604550 -2.027924 5.750213 8.730965 -3.302499 13.254375 -0.000008 144 O 6.631274 4.894629 16.439029 -0.629003 35.134930 0.54928376E+03 0.13300934E+05 8.547462 7.282579 0.351047 2.147580 0.997759 28.556041 75.808179 0.698579 0.362080 -1.134386 -0.062548 -0.006161 0.006652 0.063202 0.014749 -0.016094 0.024276 -0.156653 0.115710 -0.101430 0.026209 0.075222 9.506876 11.067042 2.291999 -2.977875 7.363950 -2.434791 10.089636 -0.000034 145 O 10.743367 3.476024 18.960272 -0.728161 43.645538 0.65485984E+03 0.16597211E+05 9.895570 7.971525 0.209752 2.065743 0.997826 30.980266 84.593006 0.664131 0.363886 -1.131116 0.107249 0.069412 -0.043266 0.134879 -0.020908 -0.025529 0.041592 -0.123812 0.069301 -0.080730 -0.006146 0.086876 11.427499 12.206312 0.829118 -5.305130 6.581060 -2.002073 15.495125 -0.000010 146 O 10.507580 3.983096 16.836158 -0.683488 46.543801 0.70553075E+03 0.18211305E+05 10.410899 8.352319 -0.009826 2.002573 0.997269 30.590661 84.198789 0.639958 0.370791 -1.126211 0.083408 -0.056670 0.003327 0.100893 -0.017061 0.055823 0.045901 -0.171620 0.029739 -0.121619 0.017707 0.103912 12.071563 14.872092 -1.829360 6.110080 6.896519 -2.103534 14.446078 -0.000031 147 O 8.249353 2.739651 15.286834 -0.663649 36.172859 0.58854694E+03 0.14499737E+05 8.697044 7.517508 0.320834 2.113187 0.997161 29.792775 79.775202 0.690445 0.360079 -1.135965 -0.009458 -0.065282 -0.055071 0.085930 -0.046426 -0.011015 0.005467 0.147766 0.095676 -0.103241 0.028509 0.074731 9.675957 10.122909 1.218464 4.440062 7.595211 0.994531 11.309751 -0.000060 148 O 7.547500 4.192292 13.771475 -0.632181 37.136368 0.60148502E+03 0.14863523E+05 8.826453 7.611058 0.491675 2.184145 0.996835 29.008076 77.184107 0.686298 0.361157 -1.137846 -0.028294 -0.051320 -0.065708 0.088044 -0.046137 -0.061549 -0.030283 -0.030395 -0.074434 -0.098729 0.034669 0.064060 9.777833 7.855256 1.700557 1.134101 13.071204 -2.055511 8.407038 -0.000037 149 O 10.458915 4.826916 13.815891 -0.661097 35.994597 0.56789366E+03 0.13851931E+05 8.630468 7.343596 0.437023 2.153696 0.997794 29.417836 78.109960 0.705149 0.356108 -1.140319 0.045708 -0.002090 -0.055000 0.071544 0.041900 0.066443 -0.024907 -0.079579 -0.091954 -0.107707 0.034416 0.073292 9.644611 12.454810 4.374803 -0.264829 9.141757 0.211464 7.337265 -0.000064 150 O 10.824238 6.514053 15.109171 -0.658918 37.090795 0.59618805E+03 0.14710637E+05 8.806313 7.551865 0.474949 2.170646 0.997938 29.276305 78.022316 0.691993 0.358721 -1.138956 0.056361 0.031114 -0.042754 0.077282 -0.060084 0.005949 -0.007627 -0.082785 0.143035 -0.096821 0.038866 0.057955 9.818509 9.106061 -0.916934 -3.710058 8.730825 1.324093 11.618642 -0.000026 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 0.000007 The total net atomic charge of the unit cell is -0.000004 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= 176542 The rms potential error without charges in kcal/mol is= 17.32908 The rms potential error with partial charges in kcal/mol is= 2.46651 The RRMSE value at monopole order= 0.14233 The rms potential error with partial charges and cloud penetration in kcal/mol is= 2.46529 The RRMSE value at monopole order with cloud penetration is= 0.14226 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.63469 The RRMSE value at dipole order= 0.03663 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.63196 The RRMSE value at dipole order with cloud penetration= 0.03647 ****************************************************** 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.