50 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 9.873900 0.000000 0.000000 }, { 4.233511 9.583247 0.000000 }, { 2.599901 1.527324 10.655055 }] Gd 12.427701 3.436856 8.766873 1.984931 Gd 4.279611 7.673715 1.888182 1.984927 H 10.435797 8.477857 1.601455 0.112902 H 8.553905 2.374173 8.754193 0.122336 H 7.897526 5.052990 7.539517 0.117472 H 10.518791 5.467722 4.529464 0.125142 H 8.277639 9.603788 5.391458 0.124686 H 6.845957 2.685348 6.459094 0.110660 H 6.271515 2.632714 9.053600 0.112902 H 8.153407 8.736398 1.900862 0.122336 H 8.809786 6.057581 3.115538 0.117472 H 6.188521 5.642849 6.125591 0.125142 H 8.429673 1.506783 5.263597 0.124686 H 9.861355 8.425223 4.195961 0.110660 C 13.131891 10.952400 10.467526 -0.037855 C 9.927170 8.918741 0.960020 -0.096647 C 8.144316 2.033922 9.516030 -0.090028 C 14.623615 10.824005 10.293849 0.689164 C 9.401800 5.185045 6.180997 -0.005720 C 8.082506 5.252248 6.649820 -0.110937 C 9.647273 5.499625 4.852312 -0.095231 C 10.497868 4.750873 7.089874 0.596959 C 5.277333 1.490362 6.038220 -0.007123 C 9.156768 9.906481 5.363755 -0.103466 C 6.598330 1.914346 6.000927 -0.109688 C 4.266994 2.231641 6.863986 0.596821 C 3.575421 0.158171 0.187529 -0.037856 C 6.780142 2.191830 9.695035 -0.096644 C 8.562996 9.076649 1.139025 -0.090026 C 2.083697 0.286566 0.361206 0.689164 C 7.305512 5.925526 4.474058 -0.005720 C 8.624806 5.858323 4.005235 -0.110937 C 7.060039 5.610946 5.802743 -0.095231 C 6.209444 6.359698 3.565181 0.596959 C 11.429979 9.620209 4.616835 -0.007124 C 7.550544 1.204090 5.291300 -0.103463 C 10.108982 9.196225 4.654128 -0.109685 C 12.440318 8.878930 3.791069 0.596821 O 10.914773 1.768712 9.283749 -0.643846 O 12.643049 8.673192 0.530622 -0.717521 O 11.663521 4.579351 6.648754 -0.627658 O 10.250346 4.537324 8.307746 -0.689796 O 4.515499 3.405295 7.249699 -0.632107 O 3.195365 1.646257 7.206014 -0.613454 O 5.792539 9.341859 1.371306 -0.643845 O 4.064263 2.437379 10.124433 -0.717521 O 5.043791 6.531220 4.006301 -0.627658 O 6.456966 6.573247 2.347309 -0.689796 O 12.191813 7.705276 3.405356 -0.632107 O 13.511947 9.464314 3.449041 -0.613454 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 Gd 12.427701 3.436856 8.766873 1.984931 132.820077 0.30486516E+04 0.10481233E+06 17.805332 15.328938 1.596491 2.220782 0.998650 80.357071 197.039744 0.616388 0.289033 -1.297429 0.009187 -0.011092 0.015691 0.021299 0.157406 0.063106 0.160209 -0.143536 -0.047155 -0.178629 -0.099976 0.278605 20.525707 25.296111 -5.863974 2.861825 17.041850 -4.590406 19.239161 -0.000002 2 Gd 4.279611 7.673715 1.888182 1.984927 132.820591 0.30486665E+04 0.10481298E+06 17.805387 15.328983 1.596478 2.220778 0.998650 80.357158 197.040151 0.616386 0.289033 -1.297429 -0.009187 0.011092 -0.015692 0.021299 0.157407 0.063105 0.160210 -0.143537 -0.047155 -0.178630 -0.099976 0.278605 20.525771 25.296192 -5.863993 2.861833 17.041902 -4.590421 19.239219 -0.000002 3 H 10.435797 8.477857 1.601455 0.112902 1.131716 0.81319368E+01 0.80671110E+02 1.822755 1.686480 -1.285362 2.267682 0.994176 3.749752 10.773780 0.470741 1.311595 -0.700121 0.019164 -0.017437 0.028148 0.038257 0.001628 -0.000702 -0.010182 0.002761 0.010182 -0.010605 -0.000443 0.011048 1.893296 1.929103 -0.231877 0.403243 1.568573 -0.361043 2.182212 -0.000001 4 H 8.553905 2.374173 8.754193 0.122336 1.004615 0.70654232E+01 0.67740241E+02 1.698336 1.584284 -1.057061 2.384648 0.996964 3.538654 10.029074 0.479555 1.332169 -0.696682 0.016864 0.015895 -0.033927 0.041086 -0.003820 -0.005490 -0.009841 0.006290 0.030607 -0.015061 -0.000178 0.015239 1.761012 1.692061 0.157640 -0.291341 1.495421 -0.367671 2.095553 0.000001 5 H 7.897526 5.052990 7.539517 0.117472 1.163788 0.84718577E+01 0.83755009E+02 1.788737 1.673857 -0.852161 2.478408 0.999245 3.361217 9.219761 0.499557 1.240193 -0.719761 -0.008869 -0.008490 0.036835 0.038827 -0.001506 -0.007083 -0.005799 0.018795 0.023656 -0.015361 0.001044 0.014317 1.841194 1.558255 0.057745 -0.092926 1.595584 -0.313689 2.369744 0.000001 6 H 10.518791 5.467722 4.529464 0.125142 1.126630 0.82062213E+01 0.80327331E+02 1.730359 1.632533 -1.028402 2.402020 0.997670 3.326420 9.021055 0.513776 1.217901 -0.724454 0.039357 0.000355 -0.013578 0.041634 -0.002620 -0.006367 -0.001670 0.024503 0.019123 -0.015976 0.001716 0.014260 1.764074 2.247486 -0.000189 -0.221360 1.490101 -0.093055 1.554635 0.000002 7 H 8.277639 9.603788 5.391458 0.124686 1.042846 0.75815212E+01 0.72985236E+02 1.663581 1.585054 -0.876728 2.472852 0.999158 3.287889 8.933129 0.511993 1.242691 -0.718568 -0.038111 -0.013108 0.001585 0.040334 0.005907 0.000632 0.008420 0.012251 -0.032178 -0.015747 0.001239 0.014508 1.684662 2.118372 0.251141 -0.050529 1.537268 0.096082 1.398346 0.000005 8 H 6.845957 2.685348 6.459094 0.110660 0.954652 0.66866758E+01 0.63614193E+02 1.673006 1.563666 -1.185047 2.314971 0.995048 3.705655 10.669750 0.469519 1.371225 -0.687511 0.009355 0.029413 0.017998 0.035729 0.002277 0.001209 0.012655 0.008532 -0.006707 -0.015386 0.004348 0.011038 1.735624 1.479356 0.239659 0.089251 2.089926 0.384306 1.637591 0.000001 9 H 6.271515 2.632714 9.053600 0.112902 1.131718 0.81319497E+01 0.80671269E+02 1.822757 1.686481 -1.285363 2.267682 0.994176 3.749754 10.773788 0.470741 1.311595 -0.700121 -0.019164 0.017437 -0.028148 0.038257 0.001628 -0.000702 -0.010182 0.002761 0.010182 -0.010605 -0.000443 0.011048 1.893298 1.929105 -0.231878 0.403244 1.568574 -0.361044 2.182215 -0.000001 10 H 8.153407 8.736398 1.900862 0.122336 1.004616 0.70654303E+01 0.67740331E+02 1.698337 1.584285 -1.057062 2.384648 0.996963 3.538656 10.029084 0.479554 1.332170 -0.696682 -0.016864 -0.015895 0.033927 0.041086 -0.003820 -0.005490 -0.009841 0.006291 0.030608 -0.015061 -0.000178 0.015239 1.761013 1.692062 0.157640 -0.291341 1.495422 -0.367672 2.095555 0.000001 11 H 8.809786 6.057581 3.115538 0.117472 1.163788 0.84718590E+01 0.83755026E+02 1.788737 1.673857 -0.852162 2.478408 0.999245 3.361217 9.219761 0.499557 1.240193 -0.719761 0.008869 0.008490 -0.036835 0.038827 -0.001506 -0.007083 -0.005799 0.018795 0.023656 -0.015361 0.001044 0.014317 1.841194 1.558255 0.057745 -0.092926 1.595584 -0.313689 2.369744 0.000001 12 H 6.188521 5.642849 6.125591 0.125142 1.126629 0.82062159E+01 0.80327263E+02 1.730358 1.632533 -1.028401 2.402020 0.997670 3.326419 9.021051 0.513776 1.217901 -0.724454 -0.039357 -0.000355 0.013578 0.041634 -0.002620 -0.006367 -0.001670 0.024503 0.019123 -0.015976 0.001716 0.014260 1.764073 2.247485 -0.000189 -0.221360 1.490101 -0.093055 1.554634 0.000002 13 H 8.429673 1.506783 5.263597 0.124686 1.042848 0.75815332E+01 0.72985373E+02 1.663582 1.585055 -0.876729 2.472852 0.999158 3.287891 8.933133 0.511994 1.242690 -0.718568 0.038111 0.013108 -0.001585 0.040334 0.005907 0.000632 0.008420 0.012251 -0.032178 -0.015747 0.001239 0.014508 1.684663 2.118373 0.251142 -0.050529 1.537268 0.096082 1.398346 0.000005 14 H 9.861355 8.425223 4.195961 0.110660 0.954654 0.66866863E+01 0.63614311E+02 1.673007 1.563666 -1.185047 2.314971 0.995048 3.705657 10.669754 0.469520 1.371224 -0.687512 -0.009355 -0.029413 -0.017998 0.035729 0.002277 0.001209 0.012655 0.008532 -0.006707 -0.015386 0.004348 0.011038 1.735625 1.479356 0.239659 0.089252 2.089927 0.384307 1.637591 0.000001 15 C 13.131891 10.952400 10.467526 -0.037855 36.616395 0.42753622E+03 0.99079977E+04 9.454342 6.789194 0.161403 2.058993 0.999363 26.883571 74.222725 0.653730 0.404292 -1.083066 -0.054757 0.006010 0.007287 0.055566 -0.003129 0.002173 0.000426 -0.011330 0.034131 -0.012366 0.000782 0.011584 11.470292 17.431765 -1.098004 -0.719101 6.066241 -2.826757 10.912870 -0.000002 16 C 9.927170 8.918741 0.960020 -0.096647 33.818893 0.43068974E+03 0.10152474E+05 9.239422 7.040750 -0.095450 1.949540 0.999263 29.381186 85.973318 0.601997 0.431623 -1.049436 -0.014669 0.015651 -0.010381 0.023831 0.003747 0.017088 -0.004173 -0.025090 -0.000146 -0.025265 0.011180 0.014085 10.565679 14.756148 -0.519549 -1.233978 5.805754 -2.519897 11.135136 -0.000001 17 C 8.144316 2.033922 9.516030 -0.090028 33.694240 0.42672708E+03 0.10024494E+05 9.198905 6.997753 -0.081051 1.956588 0.999380 29.073446 84.613137 0.605892 0.430327 -1.051415 -0.012500 -0.006074 0.018377 0.023040 0.012002 -0.011556 0.003348 -0.036477 0.026701 -0.030004 0.012619 0.017385 10.535013 15.028343 -1.128674 0.322220 6.092790 -2.729799 10.483905 -0.000000 18 C 14.623615 10.824005 10.293849 0.689164 23.415919 0.22950108E+03 0.46610783E+04 7.603189 5.436249 -0.224595 2.000534 0.998934 21.364722 59.638430 0.624539 0.482887 -1.011886 0.080729 -0.024561 -0.011697 0.085190 0.008773 0.012236 0.082918 -0.142128 0.109131 -0.090440 -0.038507 0.128947 9.057644 12.335370 -0.559972 -0.585058 5.581229 -2.790904 9.256333 -0.000001 19 C 9.401800 5.185045 6.180997 -0.005720 35.412021 0.42303949E+03 0.97891710E+04 9.317313 6.819519 0.159499 2.067242 0.999292 26.483419 73.338722 0.642071 0.412247 -1.076562 -0.026130 0.012877 -0.023747 0.037584 0.004879 -0.008567 0.000182 0.009587 0.005807 -0.009449 -0.002763 0.012212 11.210020 13.822643 -2.332445 3.493387 6.956280 -3.873751 12.851136 -0.000002 20 C 8.082506 5.252248 6.649820 -0.110937 31.494245 0.41725013E+03 0.97246488E+04 8.686188 6.843824 0.155250 2.026625 0.999782 29.007948 83.461502 0.624304 0.420952 -1.059648 0.000106 0.000933 -0.020335 0.020357 0.005456 -0.009697 -0.007789 -0.008959 0.049662 -0.016523 -0.006066 0.022589 9.728570 12.355428 -1.188085 2.021762 6.273278 -2.516463 10.557005 -0.000004 21 C 9.647273 5.499625 4.852312 -0.095231 31.556796 0.41155545E+03 0.95692996E+04 8.751732 6.840659 0.001708 1.982270 0.999531 28.831376 83.146722 0.617811 0.426382 -1.055125 -0.018744 0.009424 0.007572 0.022304 0.002324 -0.013158 0.004548 0.010359 -0.049317 -0.022425 0.004031 0.018394 9.875606 11.049954 -1.245729 2.127059 6.749783 -3.375742 11.827082 -0.000000 22 C 10.497868 4.750873 7.089874 0.596959 24.039314 0.25686648E+03 0.53466282E+04 7.666486 5.667018 -0.030465 2.038711 0.999712 22.510250 62.870905 0.627625 0.468849 -1.023044 0.024965 -0.005477 0.029527 0.039052 0.054066 -0.045836 0.038397 -0.161894 -0.127217 -0.117640 -0.004584 0.122224 9.103027 11.444949 -2.402627 2.429535 5.739152 -2.567825 10.124979 -0.000002 23 C 5.277333 1.490362 6.038220 -0.007123 35.259007 0.42259820E+03 0.97829209E+04 9.282608 6.810475 0.070979 2.036793 0.999232 26.659747 74.002760 0.642846 0.411584 -1.076279 0.023749 -0.017025 -0.025829 0.039000 0.003404 -0.003124 -0.005541 -0.014911 -0.038271 -0.014317 -0.001557 0.015874 11.073445 12.675923 -1.334810 -3.503293 10.837390 5.100407 9.707023 -0.000001 24 C 9.156768 9.906481 5.363755 -0.103466 31.976937 0.41719066E+03 0.97190637E+04 8.776333 6.842523 0.094801 2.008107 0.999720 28.916174 83.071873 0.624722 0.420852 -1.060132 0.022518 0.001486 -0.000323 0.022569 0.010578 0.003474 -0.007511 0.030582 -0.030852 -0.020235 -0.003536 0.023771 9.894861 10.055491 -0.672243 -2.110665 10.835327 4.822008 8.793766 0.000005 25 C 6.598330 1.914346 6.000927 -0.109688 33.156733 0.44959563E+03 0.10702952E+05 9.108082 7.197645 -0.058141 1.957701 0.999227 29.629004 86.870786 0.595435 0.432106 -1.050086 -0.003675 -0.017848 -0.019275 0.026525 0.004782 0.010112 0.006606 -0.020824 0.003050 -0.016726 0.000110 0.016616 10.178636 12.037454 -0.198531 -2.412158 10.009785 3.742172 8.488670 -0.000000 26 C 4.266994 2.231641 6.863986 0.596821 23.204803 0.26204320E+03 0.54872682E+04 7.544346 5.763616 -0.102729 2.019988 0.999526 22.555397 63.398184 0.615282 0.475388 -1.018465 -0.040053 0.030994 0.005876 0.050984 0.009348 0.091427 -0.066193 -0.008017 0.111026 -0.113368 -0.008369 0.121737 8.764439 10.290578 -1.111988 -3.617432 8.499817 2.531819 7.502920 -0.000000 27 C 3.575421 0.158171 0.187529 -0.037856 36.616450 0.42753694E+03 0.99080190E+04 9.454352 6.789200 0.161402 2.058992 0.999363 26.883593 74.222811 0.653729 0.404292 -1.083066 0.054757 -0.006010 -0.007287 0.055566 -0.003129 0.002173 0.000426 -0.011330 0.034131 -0.012366 0.000781 0.011584 11.470306 17.431789 -1.098006 -0.719101 6.066247 -2.826761 10.912881 -0.000002 28 C 6.780142 2.191830 9.695035 -0.096644 33.818801 0.43068832E+03 0.10152432E+05 9.239403 7.040736 -0.095446 1.949542 0.999263 29.381139 85.973125 0.601998 0.431623 -1.049436 0.014669 -0.015651 0.010381 0.023831 0.003748 0.017088 -0.004173 -0.025089 -0.000146 -0.025265 0.011180 0.014085 10.565656 14.756112 -0.519549 -1.233973 5.805743 -2.519893 11.135113 -0.000001 29 C 8.562996 9.076649 1.139025 -0.090026 33.694188 0.42672623E+03 0.10024469E+05 9.198893 6.997744 -0.081049 1.956589 0.999380 29.073421 84.613032 0.605893 0.430326 -1.051415 0.012500 0.006074 -0.018377 0.023040 0.012002 -0.011556 0.003348 -0.036476 0.026702 -0.030004 0.012619 0.017385 10.534999 15.028322 -1.128671 0.322218 6.092783 -2.729795 10.483892 -0.000001 30 C 2.083697 0.286566 0.361206 0.689164 23.415921 0.22950111E+03 0.46610792E+04 7.603191 5.436250 -0.224596 2.000534 0.998934 21.364726 59.638455 0.624538 0.482887 -1.011886 -0.080729 0.024561 0.011697 0.085190 0.008773 0.012236 0.082918 -0.142128 0.109131 -0.090440 -0.038507 0.128947 9.057646 12.335372 -0.559972 -0.585058 5.581230 -2.790905 9.256335 -0.000002 31 C 7.305512 5.925526 4.474058 -0.005720 35.412017 0.42303944E+03 0.97891697E+04 9.317312 6.819518 0.159500 2.067242 0.999292 26.483417 73.338715 0.642071 0.412247 -1.076562 0.026130 -0.012878 0.023747 0.037584 0.004879 -0.008567 0.000182 0.009587 0.005807 -0.009449 -0.002763 0.012212 11.210019 13.822642 -2.332444 3.493387 6.956280 -3.873751 12.851135 -0.000002 32 C 8.624806 5.858323 4.005235 -0.110937 31.494239 0.41725002E+03 0.97246457E+04 8.686187 6.843824 0.155249 2.026625 0.999782 29.007944 83.461489 0.624304 0.420952 -1.059648 -0.000106 -0.000933 0.020335 0.020357 0.005456 -0.009697 -0.007789 -0.008959 0.049662 -0.016523 -0.006066 0.022589 9.728570 12.355427 -1.188085 2.021762 6.273278 -2.516463 10.557004 -0.000003 33 C 7.060039 5.610946 5.802743 -0.095231 31.556789 0.41155536E+03 0.95692967E+04 8.751730 6.840658 0.001709 1.982270 0.999531 28.831372 83.146702 0.617811 0.426382 -1.055125 0.018744 -0.009424 -0.007572 0.022304 0.002324 -0.013158 0.004548 0.010359 -0.049317 -0.022425 0.004031 0.018394 9.875604 11.049952 -1.245728 2.127058 6.749782 -3.375741 11.827079 -0.000000 34 C 6.209444 6.359698 3.565181 0.596959 24.039313 0.25686646E+03 0.53466277E+04 7.666486 5.667018 -0.030464 2.038711 0.999712 22.510247 62.870895 0.627625 0.468849 -1.023044 -0.024965 0.005477 -0.029527 0.039053 0.054066 -0.045836 0.038397 -0.161894 -0.127217 -0.117640 -0.004584 0.122224 9.103027 11.444949 -2.402627 2.429535 5.739152 -2.567825 10.124980 -0.000002 35 C 11.429979 9.620209 4.616835 -0.007124 35.259024 0.42259849E+03 0.97829287E+04 9.282610 6.810477 0.070979 2.036793 0.999232 26.659754 74.002775 0.642846 0.411584 -1.076279 -0.023749 0.017025 0.025829 0.039000 0.003404 -0.003124 -0.005541 -0.014911 -0.038271 -0.014317 -0.001557 0.015874 11.073448 12.675927 -1.334812 -3.503295 10.837392 5.100408 9.707025 -0.000000 36 C 7.550544 1.204090 5.291300 -0.103463 31.976860 0.41718942E+03 0.97190268E+04 8.776315 6.842510 0.094805 2.008109 0.999720 28.916134 83.071701 0.624723 0.420851 -1.060132 -0.022518 -0.001486 0.000323 0.022569 0.010578 0.003474 -0.007511 0.030582 -0.030852 -0.020235 -0.003536 0.023771 9.894841 10.055474 -0.672240 -2.110660 10.835302 4.821995 8.793746 0.000005 37 C 10.108982 9.196225 4.654128 -0.109685 33.156655 0.44959426E+03 0.10702911E+05 9.108064 7.197631 -0.058136 1.957703 0.999227 29.628960 86.870596 0.595436 0.432105 -1.050086 0.003675 0.017848 0.019275 0.026525 0.004782 0.010112 0.006606 -0.020823 0.003050 -0.016726 0.000109 0.016616 10.178616 12.037427 -0.198530 -2.412152 10.009768 3.742166 8.488654 -0.000000 38 C 12.440318 8.878930 3.791069 0.596821 23.204801 0.26204319E+03 0.54872678E+04 7.544344 5.763615 -0.102729 2.019988 0.999526 22.555395 63.398167 0.615282 0.475388 -1.018465 0.040053 -0.030994 -0.005876 0.050984 0.009348 0.091427 -0.066193 -0.008017 0.111026 -0.113368 -0.008369 0.121737 8.764436 10.290575 -1.111987 -3.617431 8.499815 2.531817 7.502918 -0.000001 39 O 10.914773 1.768712 9.283749 -0.643846 40.134383 0.56573152E+03 0.13774238E+05 9.307430 7.359189 0.320085 2.134216 0.997485 28.658924 75.813675 0.700758 0.358989 -1.138999 -0.056038 -0.097010 -0.021817 0.114137 0.015885 -0.018048 0.031443 -0.120332 0.147168 -0.090378 0.015772 0.074606 10.776734 11.727935 2.672246 -4.811413 7.847397 -4.064740 12.754870 0.000002 40 O 12.643049 8.673192 0.530622 -0.717521 46.415018 0.64817408E+03 0.16336806E+05 10.211435 7.858614 0.159061 2.047888 0.998333 30.436281 82.072634 0.680141 0.357299 -1.139693 -0.079253 0.073628 -0.042734 0.116312 -0.002954 0.026381 0.039111 -0.106488 0.109837 -0.078973 0.002110 0.076863 11.945402 13.510099 -3.690015 5.521085 8.366760 -4.426154 13.959347 0.000001 41 O 11.663521 4.579351 6.648754 -0.627658 33.347661 0.50462553E+03 0.11916480E+05 8.089885 6.837736 0.668845 2.235758 0.999120 28.429249 73.583090 0.746519 0.347446 -1.150642 -0.028718 0.034204 -0.082041 0.093410 0.003709 -0.064892 0.025205 -0.000921 -0.234668 -0.111114 0.041786 0.069328 8.973177 13.786705 -2.488737 -0.468540 6.549642 -0.942019 6.583184 0.000004 42 O 10.250346 4.537324 8.307746 -0.689796 34.776749 0.55398630E+03 0.13418978E+05 8.337634 7.192055 0.484495 2.158779 0.998982 29.783736 78.610855 0.722183 0.350137 -1.146022 -0.087071 0.024175 -0.051440 0.103980 0.025643 -0.039902 -0.010023 -0.126132 0.112216 -0.097243 0.031746 0.065497 9.099214 7.356232 -0.582308 0.383856 7.079283 -2.843387 12.862126 0.000004 43 O 4.515499 3.405295 7.249699 -0.632107 33.017157 0.53916855E+03 0.12949387E+05 8.063193 7.125543 0.714560 2.260076 0.998309 28.459683 74.375299 0.722169 0.353137 -1.145563 0.047266 -0.010932 -0.085631 0.098419 0.004883 0.069669 -0.016417 -0.098322 0.022442 -0.099827 0.038427 0.061400 8.621312 7.775699 0.101547 -0.797230 11.092056 1.528764 6.996180 -0.000004 44 O 3.195365 1.646257 7.206014 -0.613454 32.160587 0.50457506E+03 0.11922494E+05 7.921502 6.863219 0.557088 2.207240 0.998284 28.256532 73.308778 0.740463 0.350075 -1.147752 0.019348 -0.049033 -0.063406 0.082455 0.042451 0.008905 -0.052755 0.095204 0.035052 -0.095483 0.033775 0.061709 8.690342 12.137424 1.138575 -3.268450 6.442653 0.175999 7.490950 0.000005 45 O 5.792539 9.341859 1.371306 -0.643845 40.134380 0.56573143E+03 0.13774235E+05 9.307431 7.359189 0.320085 2.134216 0.997485 28.658918 75.813663 0.700758 0.358989 -1.138999 0.056038 0.097010 0.021817 0.114136 0.015885 -0.018048 0.031443 -0.120332 0.147168 -0.090378 0.015772 0.074606 10.776735 11.727935 2.672247 -4.811414 7.847398 -4.064741 12.754871 0.000002 46 O 4.064263 2.437379 10.124433 -0.717521 46.415074 0.64817501E+03 0.16336836E+05 10.211445 7.858621 0.159059 2.047887 0.998333 30.436298 82.072710 0.680141 0.357299 -1.139693 0.079254 -0.073628 0.042734 0.116312 -0.002953 0.026381 0.039111 -0.106488 0.109837 -0.078973 0.002109 0.076864 11.945414 13.510112 -3.690019 5.521091 8.366767 -4.426159 13.959362 0.000000 47 O 5.043791 6.531220 4.006301 -0.627658 33.347621 0.50462480E+03 0.11916458E+05 8.089877 6.837730 0.668847 2.235759 0.999120 28.429234 73.583030 0.746519 0.347445 -1.150642 0.028718 -0.034204 0.082041 0.093410 0.003709 -0.064892 0.025205 -0.000921 -0.234667 -0.111114 0.041786 0.069328 8.973168 13.786691 -2.488733 -0.468540 6.549636 -0.942018 6.583178 0.000004 48 O 6.456966 6.573247 2.347309 -0.689796 34.776742 0.55398616E+03 0.13418974E+05 8.337633 7.192054 0.484495 2.158779 0.998982 29.783733 78.610842 0.722183 0.350137 -1.146022 0.087071 -0.024175 0.051440 0.103980 0.025643 -0.039901 -0.010024 -0.126132 0.112216 -0.097243 0.031746 0.065497 9.099212 7.356231 -0.582308 0.383857 7.079283 -2.843387 12.862123 0.000004 49 O 12.191813 7.705276 3.405356 -0.632107 33.017125 0.53916790E+03 0.12949367E+05 8.063186 7.125538 0.714562 2.260077 0.998310 28.459671 74.375245 0.722169 0.353136 -1.145563 -0.047266 0.010932 0.085631 0.098419 0.004883 0.069669 -0.016416 -0.098323 0.022442 -0.099827 0.038427 0.061400 8.621304 7.775693 0.101548 -0.797229 11.092046 1.528763 6.996174 -0.000005 50 O 13.511947 9.464314 3.449041 -0.613454 32.160574 0.50457483E+03 0.11922487E+05 7.921501 6.863218 0.557089 2.207241 0.998284 28.256525 73.308757 0.740463 0.350075 -1.147752 -0.019347 0.049033 0.063406 0.082455 0.042451 0.008905 -0.052755 0.095204 0.035052 -0.095483 0.033775 0.061708 8.690340 12.137421 1.138575 -3.268450 6.442652 0.175999 7.490948 0.000005 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 0.000018 The total net atomic charge of the unit cell is -0.000002 Accuracy of reproducing the electrostatic potential in the unit cell: The inner radius (bohr) = 5.0000 The outer radius (bohr) = 12.0000 Valid grid points have density less than (e/(bohr^3)) = 0.0001 The number of valid grid points were= 57529 The rms potential error without charges in kcal/mol is= 14.25944 The rms potential error with partial charges in kcal/mol is= 2.07182 The RRMSE value at monopole order= 0.14529 The rms potential error with partial charges and cloud penetration in kcal/mol is= 2.06775 The RRMSE value at monopole order with cloud penetration is= 0.14501 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.60482 The RRMSE value at dipole order= 0.04242 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.60012 The RRMSE value at dipole order with cloud penetration= 0.04209 ****************************************************** 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.