76 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 6.120000 0.000000 0.000000 }, { 0.000000 9.719000 0.000000 }, { 0.000000 0.000000 20.133000 }] Nd 4.370904 0.330446 6.335855 2.102945 Nd 4.809096 9.388554 16.402355 2.102855 Nd 1.749096 5.189946 3.730645 2.102857 Nd 1.310904 4.529054 13.797145 2.102947 C 1.315800 8.476912 12.637484 -0.048359 C 2.569176 9.112534 12.607285 -0.044407 C 3.091824 9.504210 11.379172 -0.101750 C 2.407608 9.274842 10.201391 -0.035574 C 1.138932 8.690730 10.249710 -0.066337 C 0.627300 8.279616 11.457690 -0.097626 C 0.706860 8.034697 13.946129 0.679161 C 3.381912 9.303999 13.827344 0.607927 C 3.034908 9.655826 8.890733 0.606082 C 1.744200 1.242088 2.570984 -0.046912 C 0.490824 0.606466 2.540785 -0.044340 C -0.031824 0.214790 1.312672 -0.101759 C 0.652392 0.444158 0.134891 -0.035686 C 1.921068 1.028270 0.183210 -0.067278 C 2.432700 1.439384 1.391190 -0.098797 C 2.353140 1.684303 3.879629 0.679211 C 5.798088 0.415001 3.760844 0.608017 C 0.025092 0.063173 18.957233 0.606009 C 4.804200 3.617412 17.562016 -0.046911 C 3.550824 4.253034 17.592215 -0.044340 C 3.028176 4.644710 18.820328 -0.101759 C 3.712392 4.415342 19.998109 -0.035687 C 4.981068 3.831230 19.949790 -0.067278 C 5.492700 3.420116 18.741810 -0.098797 C 5.413140 3.175197 16.253371 0.679211 C 2.738088 4.444499 16.372156 0.608017 C 3.085092 4.796327 1.175767 0.606009 C 4.375800 6.101588 7.495516 -0.048358 C 5.629176 5.465966 7.525715 -0.044407 C 0.031824 5.074290 8.753828 -0.101750 C 5.467608 5.303658 9.931609 -0.035574 C 4.198932 5.887770 9.883290 -0.066338 C 3.687300 6.298884 8.675310 -0.097626 C 3.766860 6.543803 6.186871 0.679161 C 0.321912 5.274501 6.305656 0.607928 C -0.025092 4.922674 11.242267 0.606082 O 0.454104 6.812047 14.107193 -0.658137 O 0.402696 8.956059 14.745409 -0.638887 O 3.942504 0.679358 14.056861 -0.611093 O 3.496356 8.313633 14.616558 -0.679666 O 4.269312 0.153560 8.854493 -0.681224 O 2.335392 0.013607 7.849857 -0.659882 O 2.605896 2.906953 4.040693 -0.658004 O 2.657304 0.762942 4.678909 -0.639048 O 5.237496 9.039642 3.990361 -0.611017 O 5.683644 1.405367 4.550058 -0.679560 O 4.910688 9.565440 18.920993 -0.681372 O 0.724608 -0.013607 17.916357 -0.659703 O 5.665896 1.952547 16.092307 -0.658003 O 5.717304 4.096559 15.454091 -0.639049 O 2.177496 5.538858 16.142639 -0.611017 O 2.623644 3.454133 15.582942 -0.679560 O 1.850688 5.013060 1.212007 -0.681372 O 3.784608 4.873107 2.216643 -0.659703 O 3.514104 7.766453 6.025807 -0.658137 O 3.462696 5.622442 5.387591 -0.638888 O 0.882504 4.180142 6.076139 -0.611093 O 0.436356 6.264867 5.516442 -0.679666 O 1.209312 4.705940 11.278507 -0.681224 O 5.395392 4.845893 12.283143 -0.659882 H 4.104317 0.306829 11.330852 0.119954 H 0.535684 8.557871 9.291581 0.103750 H 5.732176 7.762565 11.500574 0.103140 H 5.075683 9.412171 1.264352 0.119965 H 2.524316 1.161129 19.358081 0.103791 H 3.450028 1.953713 1.404075 0.103610 H 2.015683 5.166329 18.868648 0.119965 H 5.584316 3.698371 0.774919 0.103790 H 0.390028 2.905787 18.728925 0.103610 H 1.044317 4.552671 8.802148 0.119954 H 3.595684 6.020629 10.841419 0.103750 H 2.672176 6.815935 8.632426 0.103140 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 4.370904 0.330446 6.335855 2.102945 122.650672 0.30492045E+04 0.10416008E+06 16.086986 14.658642 2.532647 2.458514 0.999752 84.134066 201.339774 0.678514 0.264260 -1.335433 -0.008752 0.002574 -0.017241 0.019506 -0.029043 0.140217 0.103272 -0.042748 -0.733414 -0.319006 0.148210 0.170796 17.479735 13.913099 0.781225 -3.266578 15.012764 -4.463568 23.513344 0.000012 2 Nd 4.809096 9.388554 16.402355 2.102855 122.658168 0.30496093E+04 0.10417753E+06 16.087639 14.659747 2.532562 2.458462 0.999752 84.137221 201.351808 0.678479 0.264265 -1.335425 0.008718 -0.002536 -0.017231 0.019477 -0.029009 -0.140242 -0.103232 -0.042613 -0.733255 -0.318954 0.148236 0.170719 17.479107 13.912683 0.780356 3.262676 15.010116 4.462922 23.514523 0.000031 3 Nd 1.749096 5.189946 3.730645 2.102857 122.657992 0.30496036E+04 0.10417728E+06 16.087622 14.659731 2.532562 2.458462 0.999752 84.137189 201.351672 0.678479 0.264265 -1.335425 0.008719 0.002536 0.017231 0.019477 0.029009 0.140242 -0.103231 -0.042612 -0.733255 -0.318954 0.148236 0.170718 17.479088 13.912668 -0.780355 -3.262672 15.010102 4.462917 23.514493 0.000032 4 Nd 1.310904 4.529054 13.797145 2.102947 122.650545 0.30492007E+04 0.10415992E+06 16.086974 14.658632 2.532647 2.458514 0.999752 84.134046 201.339691 0.678515 0.264260 -1.335433 -0.008752 -0.002574 0.017241 0.019506 0.029043 -0.140216 0.103271 -0.042748 -0.733413 -0.319004 0.148209 0.170795 17.479721 13.913089 -0.781224 3.266573 15.012751 -4.463562 23.513323 0.000042 5 C 1.315800 8.476912 12.637484 -0.048359 38.114171 0.47990698E+03 0.11541765E+05 9.922242 7.368164 -0.142907 1.949518 0.998867 28.494338 82.314353 0.600341 0.424222 -1.061388 0.008968 0.036408 -0.037881 0.053301 -0.026928 -0.012011 0.014134 -0.038694 -0.064046 -0.028721 -0.019794 0.048516 11.559536 12.413489 3.503206 -0.855761 6.751643 -0.766812 15.513476 -0.000000 6 C 2.569176 9.112534 12.607285 -0.044407 39.223087 0.46975748E+03 0.11251142E+05 10.154743 7.331807 -0.154654 1.952663 0.998892 28.317136 81.959034 0.595941 0.429121 -1.057058 -0.022656 -0.002993 -0.027622 0.035850 -0.019695 0.008828 0.003348 -0.033880 -0.046524 -0.026386 -0.007355 0.033740 11.982829 12.941372 3.448679 2.000753 6.637663 0.260218 16.369452 -0.000002 7 C 3.091824 9.504210 11.379172 -0.101750 36.756718 0.50262532E+03 0.12244828E+05 9.560742 7.469820 0.059202 1.983644 0.999491 30.216963 88.232927 0.603936 0.416301 -1.064999 -0.027799 -0.012593 -0.004688 0.030876 -0.004786 -0.010755 -0.003306 -0.010856 -0.065995 -0.026216 0.007964 0.018252 10.656379 9.899643 2.152167 0.091495 6.025496 -0.355281 16.043996 -0.000006 8 C 2.407608 9.274842 10.201391 -0.035574 37.013428 0.45621219E+03 0.10824827E+05 9.706121 7.173586 -0.143271 1.957910 0.998809 27.932010 79.928417 0.610260 0.422997 -1.063045 -0.015376 -0.006883 0.036625 0.040313 -0.017039 -0.003152 -0.013802 -0.008171 -0.051859 -0.025927 -0.002116 0.028043 11.304858 11.489717 2.773175 -1.943126 6.322536 -1.157752 16.102320 -0.000009 9 C 1.138932 8.690730 10.249710 -0.066337 35.289919 0.49428852E+03 0.12008700E+05 9.386998 7.456632 0.055407 1.991381 0.999346 29.808382 87.328744 0.597660 0.421829 -1.059971 0.010236 0.018533 0.026966 0.034284 -0.030136 0.014409 0.005433 -0.032559 -0.044415 -0.037167 -0.004626 0.041793 10.356985 12.304247 2.864890 -0.987120 6.270335 -0.965356 12.496373 -0.000010 10 C 0.627300 8.279616 11.457690 -0.097626 36.210591 0.50885023E+03 0.12454722E+05 9.550177 7.569120 0.061832 1.989506 0.998910 30.255151 89.018754 0.592693 0.422213 -1.059543 0.024643 0.021747 -0.001895 0.032921 -0.001123 -0.010247 0.011082 -0.015021 -0.090938 -0.034820 0.009327 0.025492 10.618422 11.255975 2.800288 0.156945 6.405348 -0.408619 14.193944 -0.000014 11 C 0.706860 8.034697 13.946129 0.679161 22.096613 0.24043468E+03 0.49874137E+04 7.506678 5.694246 -0.538941 1.889595 0.997729 22.546573 65.609577 0.583877 0.505716 -0.990815 -0.034139 -0.005639 0.065693 0.074249 0.009051 0.094775 -0.014881 0.141627 -0.092876 -0.092030 -0.047081 0.139111 8.541581 5.962744 0.187530 -2.634010 10.212955 0.397090 9.449043 -0.000005 12 C 3.381912 9.303999 13.827344 0.607927 22.160328 0.25393507E+03 0.53161434E+04 7.408726 5.746062 -0.257052 1.967207 0.999320 23.017118 66.315131 0.600044 0.487584 -1.004368 0.025511 -0.013880 0.024273 0.037850 -0.042529 -0.100979 0.010141 0.086577 -0.126352 -0.105370 -0.030894 0.136264 8.354708 7.199360 1.756773 3.456022 8.096481 0.665570 9.768284 -0.000001 13 C 3.034908 9.655826 8.890733 0.606082 22.556535 0.25974839E+03 0.54555546E+04 7.417936 5.764914 -0.324315 1.937172 0.999130 23.176597 66.359372 0.607793 0.479804 -1.010845 0.018727 0.021822 -0.025951 0.038734 -0.025720 0.037434 0.049957 -0.136081 -0.225244 -0.110920 -0.009258 0.120178 8.318417 8.635160 0.817029 -1.167905 4.764724 -1.521154 11.555366 -0.000004 14 C 1.744200 1.242088 2.570984 -0.046912 38.117607 0.47911682E+03 0.11517754E+05 9.922595 7.362335 -0.145650 1.949052 0.998840 28.467055 82.211574 0.600563 0.424249 -1.061395 -0.008773 -0.036391 -0.038501 0.053699 -0.026751 0.011968 -0.014020 -0.038415 -0.062736 -0.028426 -0.019644 0.048070 11.563225 12.393867 3.492650 0.854016 6.748035 0.766461 15.547774 -0.000001 15 C 0.490824 0.606466 2.540785 -0.044340 39.224122 0.46964232E+03 0.11247278E+05 10.153991 7.330178 -0.154359 1.952790 0.998890 28.311278 81.928149 0.596119 0.429035 -1.057150 0.022525 0.003011 -0.027601 0.035753 -0.019686 -0.008878 -0.003288 -0.033698 -0.046538 -0.026369 -0.007310 0.033679 11.983767 12.936081 3.446865 -2.006109 6.636810 -0.263775 16.378411 -0.000003 16 C -0.031824 0.214790 1.312672 -0.101759 36.751795 0.50256214E+03 0.12242711E+05 9.559487 7.469076 0.059497 1.983754 0.999491 30.214385 88.218787 0.604008 0.416270 -1.065035 0.027861 0.012503 -0.004605 0.030883 -0.004774 0.010598 0.003419 -0.010735 -0.065957 -0.026124 0.007938 0.018187 10.655286 9.899305 2.151426 -0.092241 6.025359 0.352718 16.041193 -0.000006 17 C 0.652392 0.444158 0.134891 -0.035686 36.999311 0.45622003E+03 0.10825050E+05 9.703460 7.173648 -0.140975 1.958619 0.998821 27.932463 79.929614 0.610258 0.422997 -1.063046 0.015498 0.006677 0.036718 0.040410 -0.017108 0.003200 0.013797 -0.008247 -0.051850 -0.025966 -0.002138 0.028104 11.299891 11.489456 2.772762 1.936729 6.324129 1.154540 16.086087 -0.000009 18 C 1.921068 1.028270 0.183210 -0.067278 35.255219 0.49449153E+03 0.12014999E+05 9.380731 7.457315 0.059740 1.992632 0.999340 29.819896 87.370610 0.597728 0.421733 -1.060019 -0.010145 -0.018941 0.026560 0.034163 -0.030304 -0.014372 -0.005515 -0.033014 -0.045602 -0.037344 -0.004889 0.042233 10.348637 12.314772 2.867314 0.988045 6.269356 0.961987 12.461782 -0.000010 19 C 2.432700 1.439384 1.391190 -0.098797 36.288780 0.51005092E+03 0.12491870E+05 9.565104 7.578881 0.061464 1.988876 0.998891 30.291256 89.162048 0.592194 0.422307 -1.059451 -0.024959 -0.021669 -0.000616 0.033059 -0.001081 0.009845 -0.011203 -0.015940 -0.091085 -0.034744 0.008819 0.025925 10.638231 11.283928 2.798950 -0.280117 6.407783 0.347904 14.222984 -0.000014 20 C 2.353140 1.684303 3.879629 0.679211 22.102523 0.24041796E+03 0.49869961E+04 7.508650 5.694437 -0.538755 1.889766 0.997719 22.544177 65.602815 0.583805 0.505785 -0.990778 0.034424 0.005665 0.065616 0.074314 0.009090 -0.094926 0.014807 0.141757 -0.092707 -0.092075 -0.047206 0.139281 8.544551 5.964212 0.186645 2.636903 10.218481 -0.395057 9.450961 -0.000006 21 C 5.798088 0.415001 3.760844 0.608017 22.162639 0.25391469E+03 0.53155817E+04 7.409382 5.745914 -0.256822 1.967320 0.999320 23.014942 66.306872 0.600042 0.487598 -1.004366 -0.025618 0.013924 0.024133 0.037849 -0.042605 0.101030 -0.010203 0.086557 -0.126141 -0.105377 -0.030960 0.136337 8.356402 7.198708 1.757414 -3.457545 8.097692 -0.665742 9.772806 -0.000002 22 C 0.025092 0.063173 18.957233 0.606009 22.555411 0.25975406E+03 0.54556379E+04 7.417280 5.764761 -0.323648 1.937376 0.999128 23.176300 66.355698 0.607843 0.479768 -1.010876 -0.018717 -0.021806 -0.026025 0.038770 -0.025670 -0.037356 -0.050059 -0.135989 -0.225286 -0.110890 -0.009290 0.120180 8.317018 8.635814 0.816340 1.163321 4.764784 1.523393 11.550455 -0.000004 23 C 4.804200 3.617412 17.562016 -0.046911 38.117571 0.47911636E+03 0.11517739E+05 9.922587 7.362331 -0.145648 1.949053 0.998840 28.467038 82.211501 0.600563 0.424249 -1.061395 -0.008773 0.036391 0.038501 0.053699 0.026751 -0.011968 -0.014020 -0.038416 -0.062736 -0.028426 -0.019645 0.048070 11.563216 12.393856 -3.492647 -0.854015 6.748030 0.766460 15.547762 -0.000000 24 C 3.550824 4.253034 17.592215 -0.044340 39.224097 0.46964199E+03 0.11247268E+05 10.153986 7.330175 -0.154358 1.952790 0.998890 28.311265 81.928094 0.596119 0.429035 -1.057150 0.022525 -0.003011 0.027601 0.035753 0.019686 0.008878 -0.003289 -0.033698 -0.046539 -0.026369 -0.007310 0.033680 11.983761 12.936074 -3.446862 2.006107 6.636806 -0.263774 16.378404 -0.000003 25 C 3.028176 4.644710 18.820328 -0.101759 36.751793 0.50256215E+03 0.12242711E+05 9.559487 7.469076 0.059497 1.983754 0.999491 30.214383 88.218777 0.604008 0.416270 -1.065035 0.027861 -0.012503 0.004605 0.030883 0.004774 -0.010598 0.003418 -0.010736 -0.065956 -0.026124 0.007938 0.018187 10.655285 9.899303 -2.151426 0.092241 6.025359 0.352717 16.041193 -0.000004 26 C 3.712392 4.415342 19.998109 -0.035687 36.999324 0.45622022E+03 0.10825055E+05 9.703462 7.173650 -0.140976 1.958619 0.998821 27.932470 79.929637 0.610258 0.422997 -1.063046 0.015497 -0.006678 -0.036718 0.040410 0.017108 -0.003200 0.013797 -0.008247 -0.051849 -0.025966 -0.002138 0.028104 11.299893 11.489457 -2.772762 -1.936729 6.324130 1.154540 16.086090 -0.000009 27 C 4.981068 3.831230 19.949790 -0.067278 35.255207 0.49449137E+03 0.12014993E+05 9.380729 7.457313 0.059741 1.992632 0.999340 29.819890 87.370584 0.597729 0.421733 -1.060019 -0.010145 0.018941 -0.026560 0.034163 0.030304 0.014373 -0.005514 -0.033013 -0.045602 -0.037344 -0.004889 0.042233 10.348634 12.314768 -2.867313 -0.988045 6.269355 0.961987 12.461778 -0.000010 28 C 5.492700 3.420116 18.741810 -0.098797 36.288787 0.51005109E+03 0.12491876E+05 9.565105 7.578883 0.061464 1.988876 0.998891 30.291259 89.162059 0.592194 0.422307 -1.059451 -0.024960 0.021669 0.000616 0.033059 0.001081 -0.009845 -0.011203 -0.015941 -0.091085 -0.034744 0.008819 0.025925 10.638233 11.283928 -2.798950 0.280117 6.407783 0.347904 14.222987 -0.000015 29 C 5.413140 3.175197 16.253371 0.679211 22.102532 0.24041811E+03 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4.764784 1.523393 11.550456 -0.000004 32 C 4.375800 6.101588 7.495516 -0.048358 38.114143 0.47990656E+03 0.11541751E+05 9.922236 7.368160 -0.142904 1.949519 0.998867 28.494323 82.314288 0.600342 0.424221 -1.061388 0.008968 -0.036408 0.037881 0.053301 0.026928 0.012011 0.014134 -0.038694 -0.064046 -0.028721 -0.019794 0.048516 11.559529 12.413481 -3.503203 0.855761 6.751638 -0.766811 15.513466 -0.000001 33 C 5.629176 5.465966 7.525715 -0.044407 39.223087 0.46975752E+03 0.11251143E+05 10.154743 7.331807 -0.154654 1.952663 0.998892 28.317136 81.959033 0.595941 0.429121 -1.057058 -0.022656 0.002993 0.027622 0.035850 0.019695 -0.008828 0.003348 -0.033880 -0.046524 -0.026386 -0.007355 0.033741 11.982829 12.941372 -3.448679 -2.000754 6.637663 0.260219 16.369452 -0.000003 34 C 0.031824 5.074290 8.753828 -0.101750 36.756701 0.50262510E+03 0.12244821E+05 9.560738 7.469818 0.059202 1.983644 0.999491 30.216954 88.232887 0.603936 0.416301 -1.064999 -0.027799 0.012593 0.004688 0.030876 0.004786 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-0.119153 0.076221 -0.115393 0.027833 0.087560 9.639938 8.454786 0.570282 -2.169810 6.498188 -1.408351 13.966839 -0.000012 65 H 4.104317 0.306829 11.330852 0.119954 1.725766 0.15115057E+02 0.17245593E+03 2.288857 2.197830 -1.487493 2.135135 0.992765 4.236013 12.424189 0.447949 1.198421 -0.726993 0.049768 0.029557 -0.006472 0.058244 0.020173 0.002645 -0.005603 0.019013 -0.002727 -0.023519 0.000738 0.022781 2.311163 2.889038 0.448699 -0.040023 2.050912 -0.001391 1.993538 0.000006 66 H 0.535684 8.557871 9.291581 0.103750 1.665797 0.14172567E+02 0.16113067E+03 2.322351 2.191967 -1.582548 2.080806 0.991150 4.620362 14.093708 0.423766 1.271308 -0.707405 -0.032325 -0.002142 -0.043741 0.054431 0.009095 0.007459 0.003235 0.018037 0.029046 -0.017650 0.000650 0.016999 2.377345 2.518390 0.105518 0.598425 1.868718 0.141899 2.744929 -0.000005 67 H 5.732176 7.762565 11.500574 0.103140 1.454028 0.12079135E+02 0.13246286E+03 2.155563 2.049088 -1.535310 2.108117 0.989782 4.516122 13.701642 0.428481 1.303517 -0.700277 -0.047441 -0.026105 0.005343 0.054412 0.015440 -0.005133 -0.005029 0.018964 0.016391 -0.020992 0.002021 0.018971 2.215957 2.852090 0.493553 0.053229 2.013113 0.073455 1.782666 -0.000007 68 H 5.075683 9.412171 1.264352 0.119965 1.725386 0.15110389E+02 0.17238716E+03 2.288419 2.197409 -1.487108 2.135311 0.992773 4.235351 12.421173 0.448022 1.198333 -0.727015 -0.049769 -0.029571 -0.006460 0.058250 0.020175 -0.002658 0.005631 0.019061 -0.002737 -0.023544 0.000750 0.022795 2.310775 2.888498 0.448324 0.040343 2.050773 0.001150 1.993054 0.000006 69 H 2.524316 1.161129 19.358081 0.103791 1.666087 0.14180773E+02 0.16125596E+03 2.323120 2.193003 -1.585443 2.079660 0.991100 4.621857 14.102139 0.423526 1.271774 -0.707302 0.032260 0.002085 -0.043733 0.054384 0.009109 -0.007423 -0.003240 0.018013 0.029042 -0.017651 0.000683 0.016968 2.378085 2.519864 0.105404 -0.597949 1.869103 -0.140780 2.745287 -0.000004 70 H 3.450028 1.953713 1.404075 0.103610 1.450071 0.12028973E+02 0.13178915E+03 2.152755 2.045686 -1.543725 2.105821 0.989838 4.510152 13.681708 0.428523 1.304610 -0.700058 0.047450 0.025381 0.001757 0.053840 0.015200 0.004083 0.004929 0.018803 0.016898 -0.020899 0.002926 0.017973 2.213840 2.853143 0.493660 -0.072421 2.011009 -0.083623 1.777369 -0.000007 71 H 2.015683 5.166329 18.868648 0.119965 1.725384 0.15110359E+02 0.17238675E+03 2.288417 2.197408 -1.487108 2.135311 0.992773 4.235347 12.421161 0.448022 1.198334 -0.727015 -0.049769 0.029571 0.006460 0.058250 -0.020175 0.002658 0.005631 0.019061 -0.002737 -0.023544 0.000750 0.022795 2.310773 2.888495 -0.448324 -0.040343 2.050771 0.001150 1.993053 0.000006 72 H 5.584316 3.698371 0.774919 0.103790 1.666085 0.14180757E+02 0.16125574E+03 2.323120 2.193003 -1.585442 2.079660 0.991100 4.621855 14.102135 0.423526 1.271775 -0.707302 0.032260 -0.002085 0.043733 0.054384 -0.009109 0.007423 -0.003240 0.018013 0.029042 -0.017651 0.000683 0.016968 2.378084 2.519864 -0.105404 0.597949 1.869103 -0.140780 2.745286 -0.000005 73 H 0.390028 2.905787 18.728925 0.103610 1.450069 0.12028956E+02 0.13178892E+03 2.152754 2.045685 -1.543725 2.105821 0.989838 4.510149 13.681697 0.428523 1.304611 -0.700058 0.047450 -0.025381 -0.001757 0.053840 -0.015200 -0.004083 0.004929 0.018803 0.016898 -0.020899 0.002926 0.017973 2.213839 2.853141 -0.493660 0.072421 2.011008 -0.083623 1.777368 -0.000006 74 H 1.044317 4.552671 8.802148 0.119954 1.725763 0.15115032E+02 0.17245557E+03 2.288855 2.197828 -1.487491 2.135136 0.992765 4.236009 12.424176 0.447949 1.198422 -0.726993 0.049768 -0.029557 0.006472 0.058244 -0.020173 -0.002645 -0.005602 0.019013 -0.002727 -0.023519 0.000738 0.022781 2.311161 2.889036 -0.448698 0.040023 2.050911 -0.001391 1.993536 0.000006 75 H 3.595684 6.020629 10.841419 0.103750 1.665793 0.14172526E+02 0.16113010E+03 2.322349 2.191965 -1.582548 2.080807 0.991150 4.620356 14.093689 0.423765 1.271309 -0.707405 -0.032325 0.002142 0.043741 0.054432 -0.009095 -0.007459 0.003235 0.018037 0.029046 -0.017650 0.000650 0.016999 2.377343 2.518387 -0.105517 -0.598424 1.868716 0.141898 2.744926 -0.000004 76 H 2.672176 6.815935 8.632426 0.103140 1.454027 0.12079130E+02 0.13246278E+03 2.155563 2.049087 -1.535310 2.108117 0.989782 4.516121 13.701638 0.428481 1.303517 -0.700277 -0.047441 0.026105 -0.005343 0.054412 -0.015440 0.005133 -0.005029 0.018964 0.016391 -0.020992 0.002021 0.018971 2.215956 2.852090 -0.493552 -0.053229 2.013113 0.073455 1.782666 -0.000007 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is -0.000304 The total net atomic charge of the unit cell is 0.000001 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= 4424 The rms potential error without charges in kcal/mol is= 8.10852 The rms potential error with partial charges in kcal/mol is= 1.32730 The RRMSE value at monopole order= 0.16369 The rms potential error with partial charges and cloud penetration in kcal/mol is= 1.31749 The RRMSE value at monopole order with cloud penetration is= 0.16248 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.40061 The RRMSE value at dipole order= 0.04941 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.39464 The RRMSE value at dipole order with cloud penetration= 0.04867 ****************************************************** 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.