68 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 9.951300 0.000000 0.000000 }, { -4.297309 8.975606 0.000000 }, { 4.663909 3.330696 12.206430 }] Sm 0.336737 4.840879 0.023925 2.093675 Sm 1.577136 4.059525 6.079290 2.094096 Sm 5.317254 4.134727 -0.023925 2.093675 Sm 8.740764 8.246777 6.127140 2.094093 H 10.266286 0.963784 1.782139 0.154934 H 5.692416 7.468252 2.186172 0.148802 H 8.040868 2.365641 4.321076 0.154057 H 5.931446 1.049074 3.917043 0.148926 H 0.051614 11.342518 10.424291 0.154934 H 4.625484 4.838050 10.020258 0.148802 H 2.277032 9.940661 7.885354 0.154057 H 8.683763 2.281622 8.289387 0.148926 C 7.951208 2.175133 0.465065 0.631831 C 3.832033 7.706136 1.357355 0.083112 C 9.520827 0.447944 1.575850 -0.170060 C 3.099817 6.423453 1.225526 0.651552 C 5.067277 8.041326 1.802890 -0.191448 C 0.113857 4.526934 3.242028 0.522891 C 8.379606 0.874714 0.998486 0.078084 C 5.835871 9.776260 5.638150 0.631107 C 2.652075 8.449430 4.745860 0.083279 C 7.897520 1.470516 4.527365 -0.168046 C 1.811351 7.235100 4.877689 0.652619 C 2.420979 9.708308 4.300325 -0.191893 C 1.390215 3.722919 2.861187 0.522664 C 4.477956 9.601089 5.104729 0.078362 C 2.366692 10.131169 11.741365 0.631831 C 6.485867 4.600166 10.849075 0.083112 C 5.094382 2.882752 10.630580 -0.170060 C 7.218083 5.882849 10.980904 0.651552 C 5.250623 4.264976 10.403540 -0.191448 C 10.204043 7.779368 8.964402 0.522891 C 1.938294 11.431588 11.207944 0.078085 C 4.482029 2.530042 6.568280 0.631108 C 7.665825 3.856872 7.460570 0.083279 C 2.420380 10.835786 7.679065 -0.168046 C 8.506549 5.071202 7.328741 0.652619 C 7.896921 2.597994 7.906105 -0.191893 C 8.927685 8.583383 9.345243 0.522664 C 5.839944 2.705213 7.101701 0.078362 O -1.177924 3.097752 0.451638 -0.703834 O 6.766388 2.251997 0.032957 -0.664963 O -0.518956 5.060962 2.314339 -0.590531 O 3.810073 5.388047 1.249938 -0.709408 O 3.197428 8.819259 0.877642 -0.092348 O 1.860932 6.445360 1.098579 -0.618607 O 9.756319 4.555990 4.450464 -0.623964 O 10.610298 1.940629 5.651577 -0.703805 O 6.416844 8.740801 6.070258 -0.664716 O 2.145155 3.382764 3.788876 -0.590086 O 0.570749 7.428594 4.853277 -0.709468 O 3.930104 8.357731 5.225573 -0.093462 O 2.366102 6.127144 5.004636 -0.619654 O 1.549787 3.456907 1.652751 -0.623696 O 11.495824 9.208550 11.754792 -0.703834 O -1.112397 6.723609 -0.032957 -0.664963 O 10.836856 7.245340 9.892091 -0.590531 O 6.507827 6.918255 10.956492 -0.709408 O 7.120472 3.487043 11.328788 -0.092348 O 8.456968 5.860942 11.107851 -0.618607 O 0.561581 7.750312 7.755966 -0.623964 O -0.292398 10.365673 6.554853 -0.703804 O 3.901056 3.565501 6.136172 -0.664717 O 8.172745 8.923538 8.417554 -0.590086 O 9.747151 4.877708 7.353153 -0.709469 O 6.387796 3.948571 6.980857 -0.093463 O 7.951798 6.179158 7.201794 -0.619654 O 8.768113 8.849395 10.553679 -0.623696 The following XYZ coordinates are in angstroms. Other properties are in atomic units. The sperically averaged electron density of each atom fit to a function of the form exp(a - br) eigen_1, eigen_2 and eigen_3 are the three eigenvalues of traceless quadrupole moment tensor atom number atomic symbol X Y Z net charge C6 coefficient C8 coefficient C10 coefficient fluctuating dipole atomic polarizability isotropic forcefield polarizability a b squared Pearson coefficient wp_QDO m_QDO q_QDO dipole_x dipole_y dipole_z dipole Qxy Qxz Qyz Q(x^2-y^2) Q(3z^2 - R^2) eigen_1 eigen_2 eigen_3 static polarizability alpha(xx) alpha(xy) alpha(xz) alpha(yy) alpha(yz) alpha(zz) atomic spin moment 1 Sm 0.336737 4.840879 0.023925 2.093675 118.573745 0.27409552E+04 0.90954017E+05 15.620369 13.884721 2.434600 2.464047 0.999779 79.251315 185.491049 0.699814 0.263757 -1.339223 0.002909 0.004497 0.009065 0.010529 0.069043 -0.025948 -0.009018 -0.048172 0.043243 -0.083030 0.008543 0.074487 16.998694 18.402067 -0.981338 -0.129649 17.416694 -0.218067 15.177320 0.000013 2 Sm 1.577136 4.059525 6.079290 2.094096 118.467205 0.27378914E+04 0.90825087E+05 15.609591 13.875715 2.441347 2.466101 0.999802 79.227515 185.395097 0.700149 0.263710 -1.339310 0.002500 0.004415 -0.009446 0.010722 0.062241 -0.002923 0.026816 -0.077209 0.042607 -0.082933 0.008529 0.074404 16.986376 18.350467 -0.996825 0.140738 17.441976 0.210851 15.166686 0.000013 3 Sm 5.317254 4.134727 -0.023925 2.093675 118.573739 0.27409549E+04 0.90954004E+05 15.620368 13.884720 2.434600 2.464047 0.999779 79.251318 185.491051 0.699814 0.263757 -1.339223 -0.002909 -0.004497 -0.009065 0.010529 0.069043 -0.025948 -0.009017 -0.048172 0.043242 -0.083029 0.008543 0.074486 16.998693 18.402067 -0.981340 -0.129649 17.416694 -0.218067 15.177317 0.000013 4 Sm 8.740764 8.246777 6.127140 2.094093 118.467565 0.27379019E+04 0.90825528E+05 15.609629 13.875748 2.441346 2.466100 0.999802 79.227547 185.395295 0.700148 0.263710 -1.339310 -0.002501 -0.004415 0.009446 0.010722 0.062242 -0.002923 0.026817 -0.077209 0.042607 -0.082933 0.008529 0.074404 16.986418 18.350511 -0.996827 0.140739 17.442021 0.210851 15.166723 0.000013 5 H 10.266286 0.963784 1.782139 0.154934 0.866720 0.60533120E+01 0.55636985E+02 1.530969 1.466101 -0.779757 2.542836 0.999865 3.132259 8.590979 0.500460 1.331576 -0.699253 0.034799 0.020396 0.009489 0.041437 0.001994 0.010324 -0.000530 0.005712 -0.031920 -0.015294 0.002310 0.012983 1.548092 1.732984 0.377346 0.121066 1.567401 0.127907 1.343890 0.000007 6 H 5.692416 7.468252 2.186172 0.148802 0.957087 0.68886117E+01 0.64876520E+02 1.590119 1.530181 -0.759098 2.544393 0.999865 3.116860 8.431945 0.510229 1.274633 -0.712572 0.028558 -0.020636 0.018043 0.039585 -0.001329 0.007494 -0.008642 0.006164 -0.034019 -0.017010 0.003861 0.013148 1.595868 1.682541 -0.337906 0.191697 1.619445 -0.173427 1.485617 0.000011 7 H 8.040868 2.365641 4.321076 0.154057 0.872245 0.61002393E+01 0.56171441E+02 1.536517 1.470947 -0.776574 2.542722 0.999857 3.142624 8.624718 0.500102 1.330083 -0.699514 0.003428 0.040241 -0.009647 0.041523 -0.001025 0.004824 -0.009091 -0.006834 -0.032191 -0.015305 0.002239 0.013066 1.553856 1.308335 0.173368 -0.063497 2.005108 -0.165674 1.348124 0.000007 8 H 5.931446 1.049074 3.917043 0.148926 0.956161 0.68837176E+01 0.64844301E+02 1.592070 1.532051 -0.759496 2.545480 0.999862 3.116675 8.443141 0.508513 1.278659 -0.711732 -0.031014 0.016630 -0.018064 0.039557 -0.003242 0.010967 -0.002983 -0.002025 -0.034070 -0.016989 0.003914 0.013075 1.597817 1.896861 -0.236784 0.239553 1.409192 -0.098142 1.487398 0.000011 9 H 0.051614 11.342518 10.424291 0.154934 0.866720 0.60533136E+01 0.55637001E+02 1.530969 1.466101 -0.779757 2.542836 0.999865 3.132259 8.590978 0.500460 1.331576 -0.699253 -0.034799 -0.020396 -0.009489 0.041437 0.001994 0.010324 -0.000530 0.005712 -0.031920 -0.015294 0.002310 0.012983 1.548092 1.732984 0.377346 0.121066 1.567401 0.127907 1.343890 0.000007 10 H 4.625484 4.838050 10.020258 0.148802 0.957088 0.68886206E+01 0.64876620E+02 1.590120 1.530181 -0.759098 2.544393 0.999865 3.116862 8.431949 0.510229 1.274632 -0.712573 -0.028558 0.020636 -0.018043 0.039585 -0.001329 0.007494 -0.008642 0.006164 -0.034019 -0.017010 0.003861 0.013148 1.595868 1.682542 -0.337906 0.191697 1.619445 -0.173427 1.485617 0.000011 11 H 2.277032 9.940661 7.885354 0.154057 0.872246 0.61002438E+01 0.56171494E+02 1.536517 1.470948 -0.776576 2.542721 0.999857 3.142625 8.624722 0.500102 1.330083 -0.699514 -0.003428 -0.040241 0.009647 0.041523 -0.001025 0.004824 -0.009091 -0.006834 -0.032191 -0.015305 0.002239 0.013066 1.553857 1.308336 0.173368 -0.063497 2.005109 -0.165674 1.348125 0.000007 12 H 8.683763 2.281622 8.289387 0.148926 0.956160 0.68837074E+01 0.64844184E+02 1.592070 1.532051 -0.759497 2.545480 0.999862 3.116672 8.443133 0.508513 1.278660 -0.711732 0.031014 -0.016630 0.018064 0.039557 -0.003242 0.010967 -0.002983 -0.002025 -0.034070 -0.016989 0.003913 0.013075 1.597816 1.896861 -0.236784 0.239553 1.409191 -0.098142 1.487397 0.000011 13 C 7.951208 2.175133 0.465065 0.631831 23.179809 0.23445737E+03 0.48063270E+04 7.544943 5.487321 -0.148149 2.014309 0.999241 22.309304 63.384522 0.620395 0.481602 -1.008539 -0.016248 0.065491 -0.046305 0.081837 0.015748 -0.014887 0.069781 0.028237 0.322161 -0.098846 -0.033398 0.132244 8.738494 9.427562 -0.558423 1.898268 11.345896 -2.191760 5.442023 0.000008 14 C 3.832033 7.706136 1.357355 0.083112 35.699072 0.42834737E+03 0.10009603E+05 9.630536 7.015582 0.045448 2.026351 0.999555 26.815456 76.269584 0.608307 0.430886 -1.057635 -0.013256 0.081689 -0.018580 0.084818 -0.039438 0.003538 -0.025183 -0.019641 -0.027560 -0.041987 -0.011248 0.053236 11.536888 10.470273 5.707113 1.117705 18.352345 0.583774 5.788047 0.000006 15 C 9.520827 0.447944 1.575850 -0.170060 29.395601 0.46004911E+03 0.11010397E+05 8.369749 7.245187 0.016819 1.975677 0.999163 30.194640 88.646765 0.598110 0.427884 -1.053098 0.034862 -0.040553 0.015222 0.055602 0.004035 0.005919 -0.007314 -0.009629 -0.051653 -0.020701 0.004973 0.015728 8.830440 9.176537 1.456962 1.400690 11.202228 -0.466636 6.112554 0.000008 16 C 3.099817 6.423453 1.225526 0.651552 22.249626 0.23853562E+03 0.49277202E+04 7.521279 5.634335 -0.335768 1.960334 0.998709 22.399368 64.596614 0.594087 0.499072 -0.996215 -0.040290 -0.081623 0.017933 0.092775 -0.018760 -0.021352 -0.040754 -0.000155 0.349036 -0.086616 -0.040324 0.126939 8.670623 9.944547 2.159548 -0.162918 11.526548 0.847267 4.540773 0.000008 17 C 5.067277 8.041326 1.802890 -0.191448 30.049030 0.46944278E+03 0.11295800E+05 8.469776 7.306782 0.028891 1.972390 0.999093 30.725426 90.543878 0.596858 0.426482 -1.053621 0.039549 0.040883 0.012311 0.058199 0.004828 0.004451 -0.013175 0.009751 -0.017731 -0.018837 0.008682 0.010155 8.906259 9.236668 0.235434 1.481921 11.255593 -0.843861 6.226517 0.000007 18 C 0.113857 4.526934 3.242028 0.522891 22.208786 0.26715931E+03 0.56388235E+04 7.249363 5.821408 -0.046908 2.038005 0.999083 23.289859 66.385484 0.610058 0.475682 -1.015181 -0.124078 0.073082 0.037432 0.148787 0.112644 0.010089 0.022781 -0.112155 -0.280851 -0.096545 -0.078362 0.174907 7.949498 6.628836 -1.386606 -0.191187 5.612201 -0.568310 11.607458 0.000007 19 C 8.379606 0.874714 0.998486 0.078084 33.865574 0.41502571E+03 0.96081335E+04 9.223289 6.862978 0.099359 2.045487 0.999641 26.482734 74.619867 0.621671 0.425580 -1.062448 -0.031164 -0.079396 -0.000509 0.085294 0.048206 0.010745 0.011323 -0.000559 -0.076810 -0.035424 -0.028311 0.063735 10.875489 8.260841 -2.088034 1.750294 17.623190 -3.910200 6.742435 0.000007 20 C 5.835871 9.776260 5.638150 0.631107 23.165517 0.23430587E+03 0.48024404E+04 7.542065 5.485709 -0.147453 2.014665 0.999205 22.302195 63.358973 0.620460 0.481630 -1.008525 0.065809 0.013876 0.046397 0.081708 -0.000961 -0.070216 -0.017100 -0.042110 0.323327 -0.099437 -0.033726 0.133162 8.734772 11.417651 0.396190 2.795149 9.346378 -0.765518 5.440288 0.000008 21 C 2.652075 8.449430 4.745860 0.083279 35.681323 0.42814700E+03 0.10003731E+05 9.627655 7.014293 0.045069 2.026364 0.999527 26.808563 76.244973 0.608318 0.430930 -1.057611 0.079171 0.023215 0.019165 0.084701 -0.016907 0.024598 0.008344 0.074112 -0.027556 -0.042585 -0.010907 0.053492 11.532584 12.431085 6.643626 -0.043370 16.379713 -1.260022 5.786954 0.000006 22 C 7.897520 1.470516 4.527365 -0.168046 29.303606 0.45796210E+03 0.10947070E+05 8.349231 7.225760 0.017346 1.976652 0.999178 30.129710 88.377714 0.599334 0.427532 -1.053404 -0.051292 0.014688 -0.015483 0.055555 0.005851 0.009334 -0.001958 -0.000301 -0.052592 -0.020978 0.005425 0.015553 8.809238 9.662015 1.698456 1.022652 10.669166 -1.061650 6.096533 0.000009 23 C 1.811351 7.235100 4.877689 0.652619 22.226507 0.23825519E+03 0.49204497E+04 7.516719 5.631497 -0.332921 1.961318 0.998691 22.382550 64.537132 0.594165 0.499156 -0.996179 -0.055641 -0.072026 -0.017919 0.092762 -0.012192 0.027552 0.036981 0.029298 0.347301 -0.086746 -0.039680 0.126426 8.664909 9.542602 1.967790 -0.833765 11.913835 -0.218846 4.538292 0.000009 24 C 2.420979 9.708308 4.300325 -0.191893 30.089745 0.47032393E+03 0.11322409E+05 8.477129 7.312948 0.030852 1.972501 0.999086 30.753066 90.649597 0.596685 0.426402 -1.053661 0.020383 0.052657 -0.012385 0.057807 -0.001643 0.014180 0.001205 -0.012809 -0.019831 -0.019280 0.009161 0.010119 8.914095 10.705612 0.935858 1.402058 9.805049 -0.972823 6.231625 0.000007 25 C 1.390215 3.722919 2.861187 0.522664 22.197316 0.26699765E+03 0.56347291E+04 7.248399 5.820769 -0.048153 2.037912 0.999148 23.282387 66.366723 0.609896 0.475866 -1.015052 0.119195 -0.080116 -0.037612 0.148461 0.113919 -0.016108 -0.018731 -0.105012 -0.284982 -0.097809 -0.077340 0.175149 7.948337 6.881460 -1.265399 0.430174 5.358273 0.417222 11.605277 0.000006 26 C 4.477956 9.601089 5.104729 0.078362 33.878202 0.41522623E+03 0.96136712E+04 9.225356 6.864556 0.099521 2.045526 0.999649 26.484806 74.622447 0.621628 0.425570 -1.062483 -0.057815 -0.063784 0.001186 0.086095 0.030674 -0.006273 -0.015248 -0.074766 -0.079324 -0.035235 -0.029323 0.064559 10.877703 17.506851 2.335864 4.284305 8.381909 0.109086 6.744349 0.000007 27 C 2.366692 10.131169 11.741365 0.631831 23.179808 0.23445736E+03 0.48063267E+04 7.544943 5.487322 -0.148150 2.014309 0.999241 22.309302 63.384517 0.620395 0.481602 -1.008539 0.016248 -0.065491 0.046305 0.081837 0.015748 -0.014887 0.069781 0.028237 0.322162 -0.098846 -0.033398 0.132244 8.738494 9.427562 -0.558423 1.898268 11.345897 -2.191760 5.442024 0.000008 28 C 6.485867 4.600166 10.849075 0.083112 35.699078 0.42834744E+03 0.10009605E+05 9.630538 7.015583 0.045447 2.026350 0.999555 26.815459 76.269600 0.608307 0.430886 -1.057635 0.013256 -0.081689 0.018580 0.084818 -0.039438 0.003538 -0.025183 -0.019641 -0.027560 -0.041988 -0.011248 0.053236 11.536890 10.470275 5.707115 1.117705 18.352348 0.583774 5.788048 0.000006 29 C 5.094382 2.882752 10.630580 -0.170060 29.395601 0.46004909E+03 0.11010396E+05 8.369749 7.245187 0.016819 1.975677 0.999163 30.194640 88.646763 0.598110 0.427884 -1.053098 -0.034862 0.040553 -0.015222 0.055603 0.004035 0.005919 -0.007314 -0.009629 -0.051653 -0.020701 0.004974 0.015728 8.830439 9.176537 1.456962 1.400690 11.202228 -0.466636 6.112553 0.000008 30 C 7.218083 5.882849 10.980904 0.651552 22.249629 0.23853566E+03 0.49277212E+04 7.521280 5.634335 -0.335768 1.960334 0.998709 22.399370 64.596621 0.594087 0.499072 -0.996215 0.040290 0.081623 -0.017933 0.092775 -0.018760 -0.021352 -0.040754 -0.000155 0.349036 -0.086616 -0.040324 0.126939 8.670624 9.944548 2.159548 -0.162918 11.526549 0.847268 4.540773 0.000009 31 C 5.250623 4.264976 10.403540 -0.191448 30.049030 0.46944275E+03 0.11295799E+05 8.469776 7.306782 0.028892 1.972390 0.999093 30.725427 90.543882 0.596858 0.426482 -1.053621 -0.039549 -0.040884 -0.012311 0.058199 0.004828 0.004451 -0.013175 0.009751 -0.017731 -0.018837 0.008682 0.010156 8.906259 9.236669 0.235434 1.481921 11.255593 -0.843861 6.226517 0.000007 32 C 10.204043 7.779368 8.964402 0.522891 22.208782 0.26715926E+03 0.56388218E+04 7.249362 5.821407 -0.046907 2.038006 0.999083 23.289853 66.385456 0.610058 0.475682 -1.015181 0.124078 -0.073082 -0.037432 0.148787 0.112644 0.010089 0.022781 -0.112155 -0.280851 -0.096545 -0.078362 0.174907 7.949497 6.628834 -1.386605 -0.191187 5.612199 -0.568311 11.607456 0.000006 33 C 1.938294 11.431588 11.207944 0.078085 33.865579 0.41502579E+03 0.96081360E+04 9.223290 6.862979 0.099358 2.045487 0.999641 26.482737 74.619878 0.621671 0.425580 -1.062448 0.031164 0.079396 0.000509 0.085294 0.048206 0.010745 0.011322 -0.000559 -0.076811 -0.035423 -0.028311 0.063735 10.875490 8.260841 -2.088033 1.750293 17.623192 -3.910201 6.742436 0.000006 34 C 4.482029 2.530042 6.568280 0.631108 23.165521 0.23430591E+03 0.48024414E+04 7.542066 5.485709 -0.147453 2.014665 0.999205 22.302199 63.358990 0.620460 0.481630 -1.008525 -0.065809 -0.013875 -0.046397 0.081707 -0.000961 -0.070216 -0.017100 -0.042110 0.323327 -0.099437 -0.033726 0.133162 8.734773 11.417652 0.396191 2.795149 9.346379 -0.765518 5.440289 0.000009 35 C 7.665825 3.856872 7.460570 0.083279 35.681314 0.42814689E+03 0.10003728E+05 9.627654 7.014293 0.045070 2.026364 0.999527 26.808558 76.244954 0.608318 0.430930 -1.057611 -0.079171 -0.023215 -0.019165 0.084701 -0.016907 0.024598 0.008344 0.074112 -0.027556 -0.042585 -0.010907 0.053492 11.532582 12.431084 6.643625 -0.043370 16.379709 -1.260021 5.786954 0.000006 36 C 2.420380 10.835786 7.679065 -0.168046 29.303602 0.45796200E+03 0.10947067E+05 8.349229 7.225759 0.017347 1.976653 0.999178 30.129707 88.377692 0.599334 0.427532 -1.053404 0.051292 -0.014688 0.015483 0.055555 0.005851 0.009334 -0.001958 -0.000301 -0.052593 -0.020978 0.005425 0.015553 8.809236 9.662012 1.698455 1.022651 10.669164 -1.061650 6.096532 0.000009 37 C 8.506549 5.071202 7.328741 0.652619 22.226501 0.23825513E+03 0.49204481E+04 7.516718 5.631496 -0.332922 1.961318 0.998691 22.382547 64.537123 0.594165 0.499156 -0.996179 0.055641 0.072026 0.017919 0.092762 -0.012192 0.027552 0.036981 0.029297 0.347301 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0.66775309E+03 0.17007968E+05 9.722490 8.156572 0.073134 2.038547 0.997006 29.881550 81.815347 0.643634 0.373621 -1.123590 0.048762 -0.052881 0.082506 0.109459 0.078612 0.002658 0.011635 -0.081680 0.110057 -0.107030 0.033314 0.073715 10.786067 7.223339 0.347508 -1.150156 7.605597 1.986052 17.529265 0.000006 55 O 11.495824 9.208550 11.754792 -0.703834 49.178326 0.77303488E+03 0.20421443E+05 10.732544 8.765970 -0.057424 1.974276 0.997178 31.394900 87.512330 0.621995 0.372762 -1.124353 0.050927 0.086053 -0.051820 0.112624 0.040174 -0.014847 0.051376 0.008982 0.215629 -0.091119 -0.000718 0.091837 11.811271 12.581772 6.039264 0.682113 15.777855 -0.027210 7.074186 -0.000002 56 O -1.112397 6.723609 -0.032957 -0.664963 44.304230 0.62048583E+03 0.15472210E+05 9.984700 7.737000 0.177347 2.073890 0.996666 29.569358 79.359447 0.678955 0.361780 -1.135925 -0.066582 0.087966 0.071864 0.131664 -0.002593 0.026131 0.038557 0.103379 0.156428 -0.089143 0.014121 0.075023 11.560107 17.127221 -4.273400 4.773446 9.363124 -2.248068 8.189976 0.000016 57 O 10.836856 7.245340 9.892091 -0.590531 36.942057 0.57865635E+03 0.14202701E+05 8.838626 7.522188 0.261335 2.111497 0.998024 28.766500 77.005148 0.680545 0.366690 -1.130260 0.021877 -0.010092 -0.097353 0.100290 0.074161 0.051406 -0.031589 -0.115629 -0.012088 -0.122502 0.026036 0.096466 9.592071 7.921020 -1.360567 3.114747 7.466754 -2.368635 13.388440 0.000007 58 O 6.507827 6.918255 10.956492 -0.709408 41.133648 0.69213667E+03 0.17797967E+05 9.547562 8.263032 0.127878 2.044119 0.996181 30.852052 85.034833 0.643886 0.369929 -1.125740 0.102410 -0.049890 -0.076264 0.137088 -0.040294 -0.027413 -0.019749 -0.045444 0.240712 -0.092914 0.006020 0.086894 10.284496 9.563481 -3.109951 -1.954756 13.662298 1.563663 7.627708 0.000010 59 O 7.120472 3.487043 11.328788 -0.092348 21.400172 0.30737927E+03 0.64457406E+04 6.146183 5.434925 0.175664 2.182651 0.999270 22.047464 54.690040 0.810521 0.360366 -1.134312 -0.147465 0.003434 -0.058577 0.158711 0.019189 -0.001044 -0.036595 -0.158934 -0.180081 -0.068081 -0.051105 0.119186 6.554020 5.363204 0.798872 0.331468 10.079003 -0.938206 4.219853 0.000010 60 O 8.456968 5.860942 11.107851 -0.618607 38.588081 0.59155659E+03 0.14580620E+05 9.130407 7.594840 0.314140 2.141342 0.995221 28.605004 76.409225 0.679601 0.365656 -1.132530 -0.033668 -0.043170 -0.071519 0.090067 -0.029161 -0.019136 -0.021988 0.122520 0.138701 -0.095650 0.033889 0.061762 10.101018 16.004800 3.283815 0.270384 8.059033 0.320408 6.239220 0.000012 61 O 0.561581 7.750312 7.755966 -0.623964 41.993037 0.66719564E+03 0.16989696E+05 9.717544 8.152192 0.073448 2.038713 0.996960 29.873523 81.775304 0.643942 0.373531 -1.123692 0.068943 -0.021087 0.082273 0.109392 0.081507 -0.009322 -0.007290 -0.071479 0.109619 -0.107370 0.033292 0.074078 10.780706 7.259781 0.366866 -2.286833 7.561460 0.179177 17.520877 0.000006 62 O -0.292398 10.365673 6.554853 -0.703804 49.219243 0.77391471E+03 0.20451102E+05 10.739441 8.771916 -0.060847 1.973058 0.997192 31.409243 87.574455 0.621664 0.372844 -1.124258 0.055826 0.083769 0.051456 0.113055 0.021707 -0.052553 -0.008893 -0.069776 0.213693 -0.091417 0.000244 0.091172 11.818490 10.484124 5.034424 0.319380 17.892510 -0.604033 7.078837 -0.000001 63 O 3.901056 3.565501 6.136172 -0.664717 44.304304 0.62051761E+03 0.15473185E+05 9.984618 7.737110 0.177345 2.074049 0.996752 29.570552 79.362854 0.678963 0.361772 -1.135933 0.108413 -0.022408 -0.071591 0.131836 -0.042246 -0.023390 -0.040676 -0.061153 0.155006 -0.089408 0.014237 0.075171 11.559840 14.138585 -5.703294 4.088542 12.350990 -3.334724 8.189943 0.000016 64 O 8.172745 8.923538 8.417554 -0.590086 36.914843 0.57812768E+03 0.14185929E+05 8.832750 7.517326 0.263870 2.112246 0.998013 28.758803 76.964414 0.680985 0.366551 -1.130412 -0.017710 0.015327 0.097185 0.099968 0.091421 0.050838 -0.033266 -0.042030 -0.012664 -0.122635 0.026326 0.096309 9.585574 8.605729 -1.029393 3.479199 6.772001 -1.785696 13.378993 0.000006 65 O 9.747151 4.877708 7.353153 -0.709469 41.114868 0.69177700E+03 0.17785843E+05 9.543556 8.260077 0.132690 2.045728 0.996224 30.844783 84.999119 0.644116 0.369857 -1.125831 -0.089193 0.071124 0.076097 0.137131 -0.007738 0.006143 0.033330 0.091775 0.241135 -0.093279 0.006217 0.087062 10.279757 15.312525 -0.353594 -2.252895 7.902111 1.087331 7.624637 0.000011 66 O 6.387796 3.948571 6.980857 -0.093463 21.400357 0.30738422E+03 0.64455127E+04 6.144182 5.433295 0.180339 2.184024 0.999270 22.054362 54.695822 0.811062 0.360144 -1.134550 0.066676 -0.130803 0.058956 0.158211 0.073769 0.032722 0.016415 0.069401 -0.178658 -0.067802 -0.050941 0.118743 6.551643 8.573843 2.336040 0.989113 6.862250 0.106105 4.218837 0.000010 67 O 7.951798 6.179158 7.201794 -0.619654 38.600606 0.59183479E+03 0.14588945E+05 9.131505 7.595926 0.314960 2.141441 0.995318 28.613871 76.432541 0.679658 0.365588 -1.132601 -0.025119 -0.048384 0.071439 0.089864 -0.065273 0.011519 0.026839 -0.030741 0.139315 -0.094991 0.033362 0.061629 10.102118 6.983541 -1.035952 -0.172200 17.082527 -0.382441 6.240285 0.000013 68 O 8.768113 8.849395 10.553679 -0.623696 42.017810 0.66775275E+03 0.17007957E+05 9.722487 8.156570 0.073135 2.038548 0.997006 29.881545 81.815324 0.643634 0.373621 -1.123590 -0.048762 0.052881 -0.082506 0.109460 0.078612 0.002659 0.011635 -0.081680 0.110056 -0.107030 0.033314 0.073715 10.786063 7.223337 0.347508 -1.150156 7.605595 1.986051 17.529258 0.000007 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 0.000567 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= 11658 The rms potential error without charges in kcal/mol is= 12.73714 The rms potential error with partial charges in kcal/mol is= 2.03954 The RRMSE value at monopole order= 0.16013 The rms potential error with partial charges and cloud penetration in kcal/mol is= 2.04303 The RRMSE value at monopole order with cloud penetration is= 0.16040 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.81420 The RRMSE value at dipole order= 0.06392 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.80909 The RRMSE value at dipole order with cloud penetration= 0.06352 ****************************************************** 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.