132 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 11.686800 0.000000 0.000000 }, { -3.895667 21.033478 0.000000 }, { 3.895593 10.516764 18.215528 }] Nd 3.804407 11.981618 1.457060 2.095095 Nd 7.700035 5.787792 7.110614 2.091456 Nd 11.595613 13.780833 9.647854 2.092888 Nd 7.882319 19.568624 16.758468 2.095095 Nd 3.986691 25.762450 11.104914 2.091456 Nd 0.091113 17.769409 8.567674 2.092888 C 5.099330 6.014531 5.863578 0.593517 C 3.922467 6.330032 4.956445 -0.054231 C 4.152693 7.061995 3.805224 0.030429 C 3.089191 7.551023 3.020135 -0.078081 C 3.391874 8.525923 1.881664 0.683256 C 1.790789 7.257606 3.411768 -0.030252 C 1.497455 6.509868 4.593956 0.238907 C 2.594848 6.087096 5.333507 -0.028269 C 5.327582 20.863131 17.534267 0.488679 C 8.994915 12.587499 10.075009 0.597015 C 7.818057 11.644147 10.255342 -0.042478 C 8.048292 10.281178 10.197053 -0.003257 C 6.984796 9.356757 10.166086 -0.067181 C 7.287488 7.883361 9.891032 0.687246 C 5.686391 9.842630 10.224376 -0.062249 C 5.393048 11.240305 10.280844 0.254021 C 6.490436 12.092161 10.277201 -0.064557 C 1.431954 25.787057 9.595940 0.486413 C 1.203702 12.948212 2.276941 0.597489 C 0.026841 13.576062 3.003741 -0.046759 C 0.257070 14.207068 4.213252 0.007731 C -0.806429 14.642463 5.029307 -0.071546 C -0.503740 15.140958 6.442832 0.686266 C 9.581968 14.450006 4.579384 -0.047387 C 9.288630 13.800070 3.340728 0.249703 C -1.300780 13.370986 2.604821 -0.053717 C 9.223184 16.450296 9.300849 0.488409 C 6.587396 25.535711 12.351950 0.593516 C 7.764259 25.220210 13.259083 -0.054231 C 7.534033 24.488247 14.410304 0.030429 C 8.597535 23.999219 15.195393 -0.078081 C 8.294852 23.024319 16.333864 0.683256 C 9.895937 24.292636 14.803760 -0.030252 C 10.189271 25.040374 13.621572 0.238907 C 9.091878 25.463146 12.882021 -0.028269 C 6.359144 10.687111 0.681261 0.488679 C 2.691811 18.962743 8.140519 0.597015 C 3.868669 19.906095 7.960186 -0.042478 C 3.638434 21.269064 8.018475 -0.003257 C 4.701930 22.193485 8.049442 -0.067181 C 4.399238 23.666881 8.324496 0.687246 C 6.000335 21.707612 7.991152 -0.062249 C 6.293678 20.309937 7.934684 0.254021 C 5.196290 19.458081 7.938327 -0.064558 C 10.254772 5.763185 8.619588 0.486413 C 10.483024 18.602030 15.938587 0.597489 C 11.659885 17.974180 15.211787 -0.046759 C 11.429656 17.343174 14.002276 0.007731 C 12.493155 16.907779 13.186221 -0.071546 C 12.190466 16.409284 11.772696 0.686266 C 2.104758 17.100236 13.636144 -0.047387 C 2.398096 17.750172 14.874800 0.249703 C 12.987506 18.179256 15.610707 -0.053717 C 2.463542 15.099946 8.914679 0.488409 I 6.108243 7.360775 3.093179 -0.016677 I 0.220547 7.899336 2.181127 -0.031738 I 2.240627 5.063609 7.136844 0.000576 I 10.003847 9.515139 10.294323 -0.041225 I 4.116157 8.455998 10.283941 -0.008016 I 6.136202 14.165641 10.261900 0.009079 I 2.212622 14.674328 4.828026 -0.032337 I 8.011729 15.194908 5.750460 -0.024560 I -1.655006 12.320992 0.816784 0.003904 I 5.578483 24.189467 15.122349 -0.016676 I 11.466179 23.650906 16.034401 -0.031737 I 9.446099 26.486633 11.078684 0.000576 I 1.682879 22.035103 7.921205 -0.041225 I 7.570569 23.094244 7.931587 -0.008017 I 5.550524 17.384601 7.953628 0.009079 I 9.474104 16.875914 13.387502 -0.032338 I 3.674997 16.355334 12.465068 -0.024560 I 13.341732 19.229250 17.398744 0.003904 N 11.875334 6.279552 4.971018 -0.667168 N 4.084125 11.682008 10.291773 -0.584759 N 7.979708 13.588683 2.952737 -0.629323 N -0.188608 25.270690 13.244510 -0.667168 N 7.602601 19.868234 7.923755 -0.584760 N 3.707018 17.961559 15.262791 -0.629323 O 5.538752 6.891628 6.583820 -0.621236 O 5.647444 4.866734 5.757564 -0.657348 O 3.555487 9.697383 2.275666 -0.640832 O 3.435115 8.070652 0.718238 -0.652952 O 5.331089 19.922933 16.718212 -0.586285 O 6.353682 21.268867 18.057053 -0.646329 O 9.434336 12.772697 8.955300 -0.619594 O 9.543026 13.069587 11.122037 -0.656634 O 7.451102 7.638845 8.679517 -0.638938 O 7.330733 7.103441 10.867020 -0.651560 O 1.435463 25.550432 10.818202 -0.598274 O 2.458054 26.036934 8.983170 -0.653359 O 1.643130 11.885917 2.676408 -0.622161 O 1.751810 13.613920 1.335927 -0.658259 O 11.346679 14.214014 7.260345 -0.638946 O -0.460502 16.376149 6.630270 -0.653355 O 9.226685 17.627118 8.894642 -0.589577 O 10.249287 15.794683 9.390833 -0.650083 O 6.147974 24.658614 11.631708 -0.621236 O 6.039282 26.683508 12.457964 -0.657348 O 8.131239 21.852859 15.939862 -0.640832 O 8.251611 23.479590 17.497290 -0.652952 O 6.355637 11.627309 1.497316 -0.586285 O 5.333044 10.281375 0.158475 -0.646329 O 2.252390 18.777545 9.260228 -0.619594 O 2.143700 18.480655 7.093491 -0.656634 O 4.235624 23.911397 9.536011 -0.638938 O 4.355993 24.446801 7.348508 -0.651560 O 10.251263 5.999810 7.397326 -0.598274 O 9.228672 5.513308 9.232358 -0.653359 O 10.043596 19.664325 15.539120 -0.622161 O 9.934916 17.936322 16.879601 -0.658259 O 0.340047 17.336228 10.955183 -0.638946 O 12.147228 15.174093 11.585258 -0.653355 O 2.460041 13.923124 9.320886 -0.589577 O 1.437439 15.755559 8.824695 -0.650083 H 11.427577 5.272994 4.835312 0.304529 H 11.271358 7.101120 5.409648 0.309298 H 3.253156 10.958771 10.155703 0.259142 H 3.863358 12.760079 10.436587 0.286846 H 7.693384 12.634919 2.462193 0.301975 H 7.214376 14.372495 3.131431 0.277617 H 0.415368 24.449122 12.805880 0.309298 H 0.259149 26.277248 13.380216 0.304528 H 7.823368 18.790163 7.778941 0.286846 H 8.433570 20.591471 8.059825 0.259143 H 4.472350 17.177747 15.084097 0.277617 H 3.993342 18.915323 15.753335 0.301975 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 Nd 3.804407 11.981618 1.457060 2.095095 137.443399 0.33659254E+04 0.11794403E+06 17.539326 15.487278 2.581870 2.468672 0.999895 85.062404 206.677200 0.654120 0.267225 -1.330711 -0.019107 -0.017659 -0.015753 0.030415 0.093598 0.099097 0.022148 -0.148602 0.206835 -0.180947 0.030468 0.150479 20.640855 25.577609 -2.569458 -5.403611 16.003240 1.054994 20.341717 0.072727 2 Nd 7.700035 5.787792 7.110614 2.091456 138.986783 0.34170032E+04 0.12020864E+06 17.687485 15.624882 2.577611 2.466063 0.999882 85.291925 207.775949 0.649825 0.267929 -1.329580 -0.019561 -0.006551 0.028791 0.035418 0.037420 -0.123838 -0.021557 -0.157231 0.192779 -0.177352 0.034937 0.142415 20.797990 25.672159 -3.438377 5.151347 18.388757 -2.458042 18.333053 0.078177 3 Nd 11.595613 13.780833 9.647854 2.092888 137.856594 0.33801151E+04 0.11856952E+06 17.575696 15.523402 2.578324 2.466687 0.999879 85.156310 207.038136 0.653117 0.267346 -1.330519 -0.017532 0.024563 -0.008963 0.031481 -0.132053 0.029022 0.001616 -0.190985 0.088262 -0.181036 0.031609 0.149427 20.681022 25.514206 6.034797 0.415131 20.263170 1.281012 16.265688 0.075063 4 Nd 7.882319 19.568624 16.758468 2.095095 137.443351 0.33659239E+04 0.11794397E+06 17.539322 15.487274 2.581870 2.468672 0.999895 85.062397 206.677168 0.654120 0.267225 -1.330711 0.019107 0.017659 0.015753 0.030415 0.093598 0.099097 0.022148 -0.148602 0.206834 -0.180947 0.030468 0.150479 20.640849 25.577601 -2.569458 -5.403609 16.003236 1.054994 20.341711 0.072709 5 Nd 3.986691 25.762450 11.104914 2.091456 138.986855 0.34170054E+04 0.12020874E+06 17.687493 15.624888 2.577612 2.466063 0.999882 85.291932 207.775991 0.649825 0.267929 -1.329580 0.019561 0.006551 -0.028791 0.035418 0.037420 -0.123838 -0.021557 -0.157230 0.192779 -0.177352 0.034937 0.142415 20.797999 25.672173 -3.438379 5.151350 18.388764 -2.458043 18.333060 0.078178 6 Nd 0.091113 17.769409 8.567674 2.092888 137.856581 0.33801147E+04 0.11856950E+06 17.575695 15.523402 2.578324 2.466687 0.999879 85.156305 207.038120 0.653117 0.267346 -1.330519 0.017532 -0.024563 0.008963 0.031481 -0.132053 0.029021 0.001616 -0.190985 0.088261 -0.181036 0.031609 0.149427 20.681020 25.514206 6.034797 0.415131 20.263169 1.281012 16.265687 0.075066 7 C 5.099330 6.014531 5.863578 0.593517 25.878374 0.27127855E+03 0.58316100E+04 8.513919 6.082511 -0.558434 1.849625 0.998941 24.880146 75.040253 0.557124 0.511425 -0.982616 -0.014486 -0.011539 0.033959 0.038681 0.021955 -0.066074 -0.022697 -0.056169 0.136241 -0.085426 -0.004459 0.089886 10.803127 12.522939 -2.751118 6.162410 9.105819 -1.269899 10.780625 -0.000106 8 C 3.922467 6.330032 4.956445 -0.054231 47.568905 0.48005029E+03 0.11589216E+05 11.639069 7.430947 -0.315166 1.900383 0.997971 28.841280 84.498416 0.588174 0.431353 -1.053039 -0.019257 -0.010678 -0.005491 0.022693 -0.020979 0.000096 0.058296 -0.125102 -0.059335 -0.061268 -0.041679 0.102948 16.138455 20.567723 -2.264453 5.768213 9.650311 -6.804390 18.197333 0.000787 9 C 4.152693 7.061995 3.805224 0.030429 42.385594 0.51544592E+03 0.12620569E+05 10.766028 7.730027 -0.025641 1.983640 0.998046 28.786874 83.922955 0.575440 0.434721 -1.054862 0.020676 0.005947 -0.008895 0.023280 0.010675 -0.017889 0.022501 0.023163 -0.057830 -0.041605 0.013398 0.028207 13.962199 12.625121 -1.879172 2.749638 10.469801 -8.162430 18.791677 0.000125 10 C 3.089191 7.551023 3.020135 -0.078081 47.195375 0.49258991E+03 0.11931124E+05 11.470654 7.438430 -0.254402 1.911805 0.998324 29.048682 84.371517 0.600346 0.421219 -1.062666 -0.009430 -0.017669 0.016095 0.025694 -0.007644 0.000512 0.073480 -0.098597 0.060637 -0.061324 -0.042648 0.103972 16.041168 14.046110 1.241696 -1.245635 13.300622 -10.542997 20.776773 0.000176 11 C 3.391874 8.525923 1.881664 0.683256 23.184085 0.24564139E+03 0.51473606E+04 7.965212 5.834915 -0.637660 1.850962 0.998109 23.225376 68.998825 0.562373 0.519755 -0.979357 0.005699 0.033616 -0.036180 0.049715 -0.033288 0.014798 0.013613 0.134651 -0.155053 -0.067552 -0.034239 0.101791 10.066961 5.305506 1.153649 -1.609592 10.431215 -3.609984 14.464163 0.000926 12 C 1.790789 7.257606 3.411768 -0.030252 43.739013 0.54385174E+03 0.13452209E+05 10.860639 7.856670 0.022836 1.989308 0.998538 29.318663 85.004674 0.581789 0.425626 -1.063894 -0.012079 0.033417 -0.035991 0.050576 -0.020682 0.023475 0.024106 0.009998 -0.043427 -0.047802 0.018584 0.029218 13.812456 15.394999 2.770563 -3.421964 9.867308 -6.810991 16.175059 0.000424 13 C 1.497455 6.509868 4.593956 0.238907 36.307957 0.36334787E+03 0.81949632E+04 9.773465 6.495151 -0.134612 1.972390 0.999330 25.865403 73.631236 0.623727 0.435399 -1.048897 -0.109365 -0.016795 0.031694 0.115096 0.012550 -0.029228 0.043032 -0.040816 -0.101546 -0.069428 0.011820 0.057608 12.781596 18.651692 1.936804 -2.626371 7.716855 -4.496356 11.976240 0.000701 14 C 2.594848 6.087096 5.333507 -0.028269 41.858840 0.52771458E+03 0.12960685E+05 10.527394 7.737559 0.112780 2.021567 0.998730 29.069251 84.100466 0.586188 0.425442 -1.063553 0.032571 -0.027875 0.039565 0.058338 0.018659 -0.027352 -0.005436 -0.043806 0.055214 -0.047061 0.009439 0.037622 12.876116 19.629951 -0.131675 1.196063 7.659186 -3.803460 11.339211 0.000876 15 C 5.327582 20.863131 17.534267 0.488679 28.329981 0.36975071E+03 0.85217848E+04 8.754361 7.036133 -0.236917 1.904757 0.999367 27.630490 84.126014 0.529291 0.502100 -0.994847 0.151312 -0.063445 -0.025145 0.165990 0.100819 0.036046 -0.088232 -0.221814 0.322248 -0.217425 0.039809 0.177616 9.844418 10.659928 2.559325 2.920755 8.982824 3.455683 9.890503 0.640949 16 C 8.994915 12.587499 10.075009 0.597015 25.837398 0.27025939E+03 0.58043822E+04 8.518976 6.080429 -0.563131 1.849921 0.998892 24.790227 74.740921 0.555920 0.513002 -0.981835 -0.012893 0.032062 -0.005886 0.035055 -0.072075 0.013785 -0.006586 -0.107851 -0.010260 -0.089339 -0.003899 0.093238 10.823549 12.574145 6.724927 -0.704758 11.444689 -0.089559 8.451814 -0.000142 17 C 7.818057 11.644147 10.255342 -0.042478 46.671977 0.47116598E+03 0.11309851E+05 11.433721 7.318052 -0.238684 1.924349 0.998171 28.621126 83.327532 0.598652 0.426234 -1.057296 -0.019246 -0.002886 0.012608 0.023188 0.015216 0.018483 0.010468 -0.002773 0.286173 -0.063273 -0.035495 0.098768 15.812816 20.286661 5.957078 -0.904389 21.335830 -0.290617 5.815957 0.000846 18 C 8.048292 10.281178 10.197053 -0.003257 43.967609 0.53882802E+03 0.13355085E+05 11.047034 7.923073 -0.069626 1.962493 0.997746 29.506774 86.863832 0.565641 0.436886 -1.052379 0.020110 -0.011546 0.001858 0.023263 -0.023168 0.002171 -0.002884 0.059656 -0.024637 -0.033823 -0.008230 0.042053 14.311763 13.054773 3.318483 0.262618 24.268209 0.490004 5.612307 0.000138 19 C 6.984796 9.356757 10.166086 -0.067181 46.497500 0.48572256E+03 0.11716547E+05 11.314635 7.355207 -0.195856 1.929694 0.998452 28.897177 83.595458 0.607942 0.417670 -1.065555 -0.006463 0.024887 0.006162 0.026440 0.001862 0.008608 -0.027313 -0.027757 0.278428 -0.061245 -0.037665 0.098910 15.782378 13.903362 -1.789479 -0.444669 27.462229 2.001198 5.981544 0.000189 20 C 7.287488 7.883361 9.891032 0.687246 23.071148 0.24402119E+03 0.51047984E+04 7.951709 5.824359 -0.642792 1.852441 0.998080 23.099628 68.560473 0.561636 0.521315 -0.978654 0.009162 -0.048285 -0.011088 0.050382 0.032271 0.021929 -0.002480 0.159594 -0.101736 -0.070411 -0.035789 0.106200 10.054340 5.297298 -1.994796 -0.194414 16.539031 0.058731 8.326690 0.001019 21 C 5.686391 9.842630 10.224376 -0.062249 45.743302 0.56832627E+03 0.14240733E+05 11.254290 8.077064 -0.084120 1.951615 0.997790 30.031164 88.192714 0.567846 0.430468 -1.058834 -0.019122 -0.037652 -0.008169 0.043013 0.037452 0.004724 -0.000120 0.039627 -0.022676 -0.038798 -0.007645 0.046444 14.411771 16.098080 -4.663978 -0.704178 21.393745 0.686714 5.743488 0.000408 22 C 5.393048 11.240305 10.280844 0.254021 36.863124 0.37026449E+03 0.84098627E+04 9.941538 6.593787 -0.205209 1.944508 0.999271 26.195609 75.401620 0.612407 0.440341 -1.043523 -0.082822 0.026959 -0.002750 0.087143 -0.020617 0.004862 0.003530 0.026425 0.073831 -0.037270 0.011693 0.025577 13.058636 19.083740 -3.208470 -0.301581 15.162759 0.370709 4.929410 0.000545 23 C 6.490436 12.092161 10.277201 -0.064557 43.918350 0.55236348E+03 0.13746255E+05 10.924399 7.952852 -0.026581 1.972406 0.997961 29.819634 87.349576 0.573185 0.429390 -1.059210 0.019907 0.046397 0.000559 0.050491 -0.031448 -0.000610 0.000743 -0.064466 -0.056605 -0.035604 -0.018875 0.054479 13.437565 20.594707 1.193321 -0.483991 14.239094 0.333879 5.478894 0.000540 24 C 1.431954 25.787057 9.595940 0.486413 27.702044 0.36698291E+03 0.84440790E+04 8.607819 7.008107 -0.230556 1.908148 0.999272 27.609030 84.055136 0.530411 0.501865 -0.994733 0.147146 0.007896 0.066281 0.161578 -0.017990 -0.111113 0.024662 -0.333800 -0.037344 -0.220170 0.040132 0.180039 9.569183 10.429796 1.175901 -3.366112 6.570194 -2.010898 11.707558 0.632989 25 C 1.203702 12.948212 2.276941 0.597489 25.844459 0.27043982E+03 0.58099542E+04 8.518391 6.080391 -0.558216 1.850388 0.998903 24.832202 74.909044 0.556135 0.512653 -0.981879 -0.012816 -0.022188 -0.025836 0.036388 0.046249 0.055175 0.027001 -0.071137 0.107163 -0.089403 -0.001555 0.090958 10.820412 12.568670 -3.961071 -5.480876 9.254318 1.346600 10.638249 -0.000134 26 C 0.026841 13.576062 3.003741 -0.046759 47.041551 0.47443643E+03 0.11412670E+05 11.515511 7.357770 -0.267716 1.914994 0.998268 28.712162 83.792118 0.595047 0.427903 -1.055838 -0.019163 0.013796 -0.007957 0.024917 0.006814 -0.021081 -0.069233 -0.098492 0.001758 -0.063355 -0.036872 0.100227 15.956691 20.445668 -3.812241 -4.770948 10.005567 6.938782 17.418839 0.000874 27 C 0.257070 14.207068 4.213252 0.007731 43.505881 0.53146017E+03 0.13123413E+05 10.968878 7.864566 -0.053979 1.969568 0.997889 29.281141 85.957729 0.568355 0.436425 -1.052961 0.020143 0.007094 0.008513 0.022989 0.012105 0.018976 -0.010114 0.035732 -0.072236 -0.036116 -0.001556 0.037671 14.231487 12.943749 -1.430361 -3.016005 9.770223 7.787492 19.980490 0.000139 28 C -0.806429 14.642463 5.029307 -0.071546 46.797832 0.48837420E+03 0.11798598E+05 11.378912 7.385159 -0.211632 1.924882 0.998352 28.955393 83.875592 0.605383 0.418792 -1.064656 -0.006380 -0.008996 -0.023136 0.025630 0.008582 -0.007973 -0.042650 -0.144063 -0.073767 -0.061465 -0.038295 0.099760 15.912603 13.976292 0.502738 1.746317 9.673682 8.385813 24.087836 0.000189 29 C -0.503740 15.140958 6.442832 0.686266 23.097229 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10.189271 25.040374 13.621572 0.238907 36.307964 0.36334790E+03 0.81949644E+04 9.773468 6.495151 -0.134613 1.972390 0.999330 25.865405 73.631250 0.623727 0.435399 -1.048897 0.109365 0.016795 -0.031694 0.115096 0.012550 -0.029228 0.043032 -0.040816 -0.101546 -0.069428 0.011820 0.057608 12.781600 18.651699 1.936806 -2.626372 7.716858 -4.496357 11.976242 0.000701 41 C 9.091878 25.463146 12.882021 -0.028269 41.858845 0.52771462E+03 0.12960687E+05 10.527396 7.737560 0.112780 2.021567 0.998730 29.069252 84.100481 0.586188 0.425442 -1.063553 -0.032571 0.027875 -0.039565 0.058338 0.018659 -0.027352 -0.005436 -0.043806 0.055214 -0.047061 0.009439 0.037622 12.876119 19.629957 -0.131675 1.196064 7.659187 -3.803461 11.339214 0.000876 42 C 6.359144 10.687111 0.681261 0.488679 28.329979 0.36975068E+03 0.85217839E+04 8.754361 7.036133 -0.236917 1.904757 0.999367 27.630489 84.126013 0.529291 0.502100 -0.994847 -0.151312 0.063445 0.025145 0.165990 0.100819 0.036046 -0.088232 -0.221814 0.322248 -0.217425 0.039809 0.177616 9.844418 10.659928 2.559325 2.920755 8.982824 3.455683 9.890503 0.640948 43 C 2.691811 18.962743 8.140519 0.597015 25.837399 0.27025939E+03 0.58043822E+04 8.518976 6.080429 -0.563131 1.849921 0.998892 24.790227 74.740923 0.555920 0.513002 -0.981835 0.012893 -0.032062 0.005886 0.035055 -0.072075 0.013785 -0.006586 -0.107851 -0.010260 -0.089339 -0.003899 0.093238 10.823550 12.574146 6.724927 -0.704758 11.444689 -0.089559 8.451815 -0.000142 44 C 3.868669 19.906095 7.960186 -0.042478 46.671977 0.47116598E+03 0.11309851E+05 11.433721 7.318052 -0.238684 1.924349 0.998171 28.621126 83.327531 0.598652 0.426234 -1.057296 0.019246 0.002886 -0.012608 0.023188 0.015216 0.018483 0.010468 -0.002773 0.286173 -0.063273 -0.035495 0.098768 15.812816 20.286661 5.957077 -0.904390 21.335829 -0.290617 5.815957 0.000846 45 C 3.638434 21.269064 8.018475 -0.003257 43.967603 0.53882795E+03 0.13355083E+05 11.047033 7.923072 -0.069626 1.962493 0.997746 29.506772 86.863820 0.565642 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0.56832637E+03 0.14240736E+05 11.254292 8.077065 -0.084121 1.951615 0.997790 30.031167 88.192732 0.567846 0.430468 -1.058834 0.019122 0.037652 0.008169 0.043013 0.037452 0.004724 -0.000120 0.039627 -0.022676 -0.038798 -0.007645 0.046444 14.411774 16.098083 -4.663979 -0.704178 21.393751 0.686714 5.743489 0.000408 49 C 6.293678 20.309937 7.934684 0.254021 36.863124 0.37026447E+03 0.84098624E+04 9.941539 6.593788 -0.205209 1.944508 0.999271 26.195609 75.401625 0.612407 0.440341 -1.043523 0.082822 -0.026959 0.002750 0.087143 -0.020617 0.004862 0.003530 0.026425 0.073831 -0.037270 0.011693 0.025577 13.058637 19.083742 -3.208471 -0.301581 15.162760 0.370709 4.929410 0.000546 50 C 5.196290 19.458081 7.938327 -0.064558 43.918355 0.55236354E+03 0.13746257E+05 10.924401 7.952853 -0.026581 1.972406 0.997961 29.819636 87.349584 0.573185 0.429390 -1.059210 -0.019907 -0.046397 -0.000559 0.050491 -0.031448 -0.000610 0.000743 -0.064466 -0.056605 -0.035604 -0.018875 0.054479 13.437567 20.594710 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0.000601 59 C 12.987506 18.179256 15.610707 -0.053717 43.427800 0.54542759E+03 0.13525340E+05 10.834042 7.894304 0.005761 1.984006 0.998204 29.612327 86.473016 0.576465 0.428471 -1.060208 -0.023865 0.032188 0.036474 0.054185 0.022402 0.024284 0.016914 -0.022514 0.085057 -0.041727 -0.007445 0.049173 13.326130 20.418835 -1.055366 -0.771245 7.293091 3.577353 12.266465 0.000634 60 C 2.463542 15.099946 8.914679 0.488409 27.950965 0.36729039E+03 0.84491251E+04 8.662572 7.007940 -0.213853 1.913372 0.999352 27.532571 83.689336 0.531008 0.501421 -0.995401 -0.150842 -0.055496 0.034498 0.164388 -0.082494 0.066124 0.069323 -0.182687 0.436275 -0.216862 0.038313 0.178549 9.695899 10.520893 -3.656072 0.711211 12.377322 -1.315390 6.189482 0.638158 61 I 6.108243 7.360775 3.093179 -0.016677 364.744934 0.13935207E+05 0.71443180E+06 31.609622 29.702728 1.328375 1.840024 0.999948 150.637064 480.986718 0.503209 0.237416 -1.336293 -0.056910 0.013173 -0.181324 0.190501 0.194856 -0.578149 -0.082690 0.942804 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10.845072 -5.000001 2.512918 13.994650 -2.045035 8.231413 0.002629 105 O 8.131239 21.852859 15.939862 -0.640832 39.328729 0.65532638E+03 0.16665324E+05 9.413212 8.125330 -0.097108 1.993135 0.994324 29.970387 82.836811 0.637521 0.377794 -1.116973 0.030758 0.061616 -0.025628 0.073480 -0.022226 -0.002486 0.030806 0.085440 -0.136300 -0.066883 -0.004864 0.071747 10.310356 6.784035 0.679336 -0.416667 16.011730 -1.833582 8.135302 0.000938 106 O 8.251611 23.479590 17.497290 -0.652952 40.891247 0.64215290E+03 0.16253074E+05 9.683523 8.023414 -0.045506 2.004218 0.994591 30.186674 83.328373 0.643721 0.375934 -1.117977 0.011865 0.039041 -0.063900 0.075817 -0.031598 0.010429 0.035765 0.065095 -0.043876 -0.065249 0.012302 0.052947 11.697493 7.337272 0.368943 -2.365482 7.297306 -0.916372 20.457902 0.000076 107 O 6.355637 11.627309 1.497316 -0.586285 44.382286 0.65538586E+03 0.16691354E+05 10.373624 8.151660 -0.136972 1.981935 0.993828 29.841670 82.932823 0.632536 0.380212 -1.113580 0.060017 0.005035 -0.000876 0.060234 0.033181 0.029729 -0.018280 -0.109897 0.111384 -0.091544 0.036451 0.055093 12.425218 12.645829 4.623898 4.756331 11.789445 5.569554 12.840380 0.115654 108 O 5.333044 10.281375 0.158475 -0.646329 50.300997 0.82528080E+03 0.22339860E+05 11.237107 9.265848 -0.592173 1.808597 0.995911 32.108258 93.008957 0.579999 0.390122 -1.102732 0.055121 -0.002323 0.012257 0.056515 0.018179 -0.016530 -0.061143 -0.089241 0.106572 -0.066274 -0.029994 0.096268 12.996252 15.432198 3.592982 3.685249 10.577647 2.474846 12.978911 0.108842 109 O 2.252390 18.777545 9.260228 -0.619594 39.919735 0.63800802E+03 0.16157382E+05 9.587886 8.058971 -0.103347 1.987456 0.994377 30.068689 83.622277 0.633573 0.381737 -1.111268 0.096374 0.001463 0.044969 0.106359 -0.020955 -0.037488 -0.012732 -0.055430 0.111316 -0.068185 0.016192 0.051993 10.820452 10.677422 3.888333 -3.894919 9.768500 -2.799766 12.015432 0.001613 110 O 2.143700 18.480655 7.093491 -0.656634 40.441304 0.66255729E+03 0.16898334E+05 9.569649 8.114986 0.170064 2.055406 0.995359 30.920012 85.632957 0.644321 0.372721 -1.120567 0.092689 -0.007510 -0.072880 0.118149 -0.006675 0.070308 0.029460 -0.064160 0.141017 -0.095023 0.005441 0.089582 10.981499 10.806403 4.645147 3.070284 11.363166 3.505009 10.774929 0.002664 111 O 4.235624 23.911397 9.536011 -0.638938 39.122732 0.65099125E+03 0.16523448E+05 9.372160 8.091597 -0.088294 1.997121 0.994371 29.880881 82.442287 0.639817 0.377159 -1.117726 0.027477 -0.052142 -0.040555 0.071544 0.010067 0.021274 -0.003335 0.132375 -0.001690 -0.067051 -0.006150 0.073201 10.267505 6.741121 -0.714804 -0.378568 11.623619 4.316874 12.437774 0.000808 112 O 4.355993 24.446801 7.348508 -0.651560 40.529168 0.63501466E+03 0.16021346E+05 9.612970 7.967160 -0.021592 2.013414 0.994591 30.056729 82.733084 0.647644 0.374848 -1.119220 0.007839 -0.073465 0.001497 0.073897 0.026463 0.025030 -0.022790 0.090770 0.015929 -0.066922 0.009625 0.057297 11.609455 7.276827 -2.218634 0.865678 17.790832 -5.208693 9.760706 0.000151 113 O 10.251263 5.999810 7.397326 -0.598274 44.251574 0.69167945E+03 0.17848611E+05 10.246072 8.367804 -0.073713 1.986927 0.995569 30.471033 85.145796 0.625255 0.379620 -1.114391 0.071688 -0.004799 0.000625 0.071851 0.005360 -0.038617 0.010186 -0.128190 0.030721 -0.085429 0.024357 0.061072 11.886992 11.872072 1.592646 -5.359495 7.776329 -3.070756 16.012577 0.121362 114 O 9.228672 5.513308 9.232358 -0.653359 50.090307 0.83230032E+03 0.22576817E+05 11.176102 9.297775 -0.580175 1.810018 0.995976 32.256256 93.523962 0.579714 0.389502 -1.103210 0.057898 0.014456 -0.007689 0.060169 -0.022862 -0.009279 0.027568 -0.149779 -0.072586 -0.066900 -0.030265 0.097165 12.800849 15.179784 1.323071 -4.695825 10.172053 -2.202701 13.050710 0.107049 115 O 10.043596 19.664325 15.539120 -0.622161 40.290556 0.64557297E+03 0.16402252E+05 9.658607 8.116801 -0.127330 1.978413 0.994353 30.195565 84.196363 0.629930 0.382698 -1.110229 0.095494 0.039990 -0.023891 0.106250 -0.022361 0.036938 -0.005432 -0.086835 0.020202 -0.068505 0.017125 0.051379 10.893861 10.763052 -5.350646 -1.444709 13.942357 0.442131 7.976174 0.001535 116 O 9.934916 17.936322 16.879601 -0.658259 40.509748 0.66399467E+03 0.16944241E+05 9.579104 8.122489 0.080850 2.031580 0.995622 30.957431 85.761160 0.644175 0.372602 -1.120652 0.094018 -0.059636 0.043800 0.119642 0.062751 -0.028300 -0.032425 -0.067761 0.129674 -0.093402 0.004320 0.089082 10.992398 10.819017 0.342069 -5.574632 7.870723 -1.492249 14.287454 0.002637 117 O 0.340047 17.336228 10.955183 -0.638946 39.087990 0.64960657E+03 0.16479160E+05 9.367120 8.081656 -0.082102 1.999434 0.994298 29.864094 82.367128 0.640383 0.377035 -1.117843 0.028168 -0.008508 0.066599 0.072809 0.013216 -0.018308 -0.027140 0.082541 -0.158780 -0.067827 -0.006090 0.073917 10.277445 6.742459 0.026760 0.790486 8.487135 -2.509927 15.602739 0.000870 118 O 12.147228 15.174093 11.585258 -0.653355 40.872872 0.64158096E+03 0.16234844E+05 9.680880 8.019129 -0.038324 2.006368 0.994606 30.179910 83.297770 0.643984 0.375867 -1.118036 0.007595 0.036611 0.065665 0.075564 0.008008 -0.034539 -0.012745 0.024561 -0.159659 -0.065888 0.012000 0.053888 11.705677 7.337713 1.869138 1.503147 16.371890 6.143667 11.407427 0.000170 119 O 2.460041 13.923124 9.320886 -0.589577 43.163541 0.65714608E+03 0.16744526E+05 10.121223 8.155756 -0.085818 1.993628 0.994494 29.981205 83.294515 0.633282 0.379575 -1.114239 0.063028 -0.009000 -0.006327 0.063981 -0.038688 0.015469 0.006518 -0.100564 0.162784 -0.092484 0.036242 0.056242 11.895931 12.006154 -5.712579 1.549429 16.457163 -2.282493 7.224477 0.119586 120 O 1.437439 15.755559 8.824695 -0.650083 50.223823 0.83022078E+03 0.22506755E+05 11.211413 9.291854 -0.587963 1.808471 0.995986 32.201955 93.344008 0.579354 0.389980 -1.102851 0.055840 -0.012079 -0.009268 0.057878 0.004267 0.023293 0.036554 -0.042411 0.244638 -0.065724 -0.031123 0.096848 12.906065 15.313297 -4.836553 1.245570 14.347932 -0.194253 9.056965 0.108669 121 H 11.427577 5.272994 4.835312 0.304529 1.808848 0.15581250E+02 0.18088654E+03 2.562938 2.399052 -1.497894 2.230157 0.996794 3.443753 10.518461 0.380885 1.385186 -0.694333 -0.011351 -0.046485 -0.007747 0.048473 0.008927 -0.020446 0.021348 -0.004349 -0.077031 -0.043938 0.019774 0.024163 2.667149 2.729300 0.817040 -0.143914 3.127383 -0.091604 2.144765 0.000014 122 H 11.271358 7.101120 5.409648 0.309298 1.569109 0.13131530E+02 0.14742729E+03 2.375019 2.229459 -1.620233 2.169319 0.994754 3.544961 10.975543 0.384352 1.419433 -0.683732 -0.013252 0.038201 0.028901 0.049702 0.007095 -0.016717 0.018161 -0.012980 -0.080202 -0.039984 0.013766 0.026218 2.465700 2.739495 -0.469936 -0.599232 2.339006 0.182740 2.318600 -0.000210 123 H 3.253156 10.958771 10.155703 0.259142 2.168605 0.19205914E+02 0.23677800E+03 2.828736 2.594756 -1.924099 1.949005 0.997107 4.608972 14.882051 0.377929 1.314587 -0.697997 -0.034993 -0.007953 -0.009338 0.037081 -0.015177 0.001241 0.003342 0.047968 -0.071293 -0.025216 -0.015050 0.040266 2.958148 3.687393 0.642843 0.157997 3.112325 0.076454 2.074727 0.000520 124 H 3.863358 12.760079 10.436587 0.286846 1.676621 0.12825038E+02 0.14415945E+03 2.448825 2.158019 -2.060183 1.907070 0.996986 4.338031 13.754626 0.400164 1.361705 -0.685974 -0.015665 0.030863 0.003909 0.034831 -0.009644 -0.003612 0.007841 0.022388 -0.046921 -0.019490 -0.004089 0.023580 2.719457 2.552968 -0.915469 0.044751 3.749768 0.070978 1.855633 -0.000458 125 H 7.693384 12.634919 2.462193 0.301975 1.457151 0.10554255E+02 0.11358071E+03 2.289321 1.998042 -1.874490 2.000920 0.996173 4.089898 12.905215 0.401251 1.418447 -0.675499 -0.007470 -0.034304 -0.007390 0.035877 -0.007629 0.011979 -0.001732 0.005356 -0.063970 -0.025072 0.003513 0.021559 2.551636 2.501404 0.809401 0.645015 2.779950 0.856724 2.373555 -0.000735 126 H 7.214376 14.372495 3.131431 0.277617 2.323136 0.21138696E+02 0.26494613E+03 2.962089 2.736387 -1.820473 2.028889 0.996968 4.145402 13.171515 0.367890 1.328337 -0.701393 -0.029189 0.032382 -0.007778 0.044284 -0.003126 0.021486 0.002296 0.021587 -0.098976 -0.040082 0.005736 0.034346 3.066778 3.735295 -0.816406 -0.011184 2.969402 0.319451 2.495635 0.000405 127 H 0.415368 24.449122 12.805880 0.309298 1.569110 0.13131539E+02 0.14742741E+03 2.375020 2.229459 -1.620233 2.169318 0.994754 3.544963 10.975548 0.384352 1.419432 -0.683732 0.013252 -0.038201 -0.028901 0.049702 0.007095 -0.016718 0.018161 -0.012980 -0.080202 -0.039984 0.013766 0.026218 2.465701 2.739495 -0.469936 -0.599232 2.339006 0.182741 2.318600 -0.000210 128 H 0.259149 26.277248 13.380216 0.304528 1.808852 0.15581298E+02 0.18088725E+03 2.562944 2.399057 -1.497894 2.230157 0.996794 3.443755 10.518475 0.380884 1.385188 -0.694333 0.011351 0.046485 0.007747 0.048473 0.008927 -0.020446 0.021348 -0.004349 -0.077031 -0.043938 0.019775 0.024163 2.667156 2.729307 0.817043 -0.143915 3.127391 -0.091604 2.144770 0.000014 129 H 7.823368 18.790163 7.778941 0.286846 1.676621 0.12825042E+02 0.14415951E+03 2.448825 2.158019 -2.060183 1.907070 0.996986 4.338032 13.754629 0.400164 1.361705 -0.685974 0.015665 -0.030863 -0.003909 0.034831 -0.009644 -0.003612 0.007841 0.022388 -0.046920 -0.019490 -0.004089 0.023580 2.719457 2.552969 -0.915469 0.044751 3.749768 0.070978 1.855633 -0.000458 130 H 8.433570 20.591471 8.059825 0.259143 2.168606 0.19205925E+02 0.23677819E+03 2.828737 2.594757 -1.924100 1.949004 0.997107 4.608974 14.882060 0.377929 1.314587 -0.697997 0.034993 0.007953 0.009338 0.037081 -0.015177 0.001241 0.003342 0.047968 -0.071294 -0.025216 -0.015050 0.040266 2.958149 3.687393 0.642843 0.157997 3.112326 0.076454 2.074727 0.000520 131 H 4.472350 17.177747 15.084097 0.277617 2.323139 0.21138722E+02 0.26494652E+03 2.962090 2.736388 -1.820473 2.028889 0.996968 4.145405 13.171524 0.367891 1.328336 -0.701393 0.029189 -0.032382 0.007778 0.044284 -0.003126 0.021486 0.002297 0.021587 -0.098976 -0.040082 0.005736 0.034346 3.066779 3.735297 -0.816407 -0.011184 2.969403 0.319451 2.495636 0.000406 132 H 3.993342 18.915323 15.753335 0.301975 1.457151 0.10554252E+02 0.11358066E+03 2.289321 1.998042 -1.874490 2.000920 0.996173 4.089897 12.905209 0.401251 1.418446 -0.675499 0.007470 0.034304 0.007390 0.035877 -0.007629 0.011979 -0.001732 0.005356 -0.063970 -0.025072 0.003513 0.021559 2.551635 2.501403 0.809401 0.645015 2.779949 0.856724 2.373554 -0.000735 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 6.000208 The total net atomic charge of the unit cell is -0.000009 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= 441758 The rms potential error without charges in kcal/mol is= 5.21980 The rms potential error with partial charges in kcal/mol is= 1.42761 The RRMSE value at monopole order= 0.27350 The rms potential error with partial charges and cloud penetration in kcal/mol is= 1.42269 The RRMSE value at monopole order with cloud penetration is= 0.27256 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.88376 The RRMSE value at dipole order= 0.16931 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.86163 The RRMSE value at dipole order with cloud penetration= 0.16507 ****************************************************** 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.