71 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 8.969000 0.000000 0.000000 }, { -4.378638 8.339370 0.000000 }, { -0.830748 -3.984232 16.804162 }] Cd -0.283191 3.900945 13.431231 0.890332 Cd 4.042805 0.454193 3.372931 0.890331 Cd 4.484500 0.000000 0.000000 1.081753 H -0.538891 -0.207981 16.669729 0.091598 H 1.447651 -0.190618 15.333798 0.111402 H 0.578434 -0.398334 14.043238 0.107677 H 1.078345 -2.352037 16.216016 0.078065 H -4.849752 4.572131 14.854879 0.109922 H -0.620028 -2.695657 13.718918 0.106938 H 7.217080 -2.456464 16.199212 0.106377 H 6.355400 -0.382986 15.698448 0.108649 H -1.966428 -0.502954 14.273455 0.106710 H -0.685052 1.435150 11.631841 0.103805 H -1.570358 0.664252 9.674156 0.130271 H -2.809298 4.345781 8.891082 0.129192 H -1.900746 5.026475 10.873973 0.108908 H 4.298505 4.563119 0.134433 0.091598 H 2.311963 4.545756 1.470364 0.111402 H 3.181180 4.753472 2.760924 0.107676 H 2.681269 6.707175 0.588146 0.078064 H 8.609366 -0.216993 1.949283 0.109922 H 4.379642 7.050795 3.085244 0.106938 H -3.457466 6.811602 0.604950 0.106377 H -2.595786 4.738124 1.105714 0.108649 H 5.726042 4.858092 2.530707 0.106710 H 4.444666 2.919988 5.172321 0.103805 H 5.329972 3.690886 7.130006 0.130272 H 6.568912 0.009357 7.913080 0.129194 H 5.660360 -0.671337 5.930189 0.108908 C -0.675323 1.453704 15.542169 0.659969 C -0.585599 -0.057852 15.727015 -0.119188 C 0.646300 -0.612676 14.985952 -0.233080 C 0.757295 -2.128985 15.155674 -0.082151 C 1.894280 -2.709903 14.317146 0.631980 C -0.532011 -2.815579 14.678436 -0.203509 C 7.195276 -2.252101 15.372447 -0.124179 C 5.991020 -2.970987 14.802786 0.638663 C -1.847274 -0.722773 15.211127 -0.202918 C -1.126044 2.037368 11.075623 0.108328 C -1.657423 1.563979 9.892610 -0.178814 C -2.308695 2.407314 9.044000 0.112225 C -2.383331 3.724271 9.437217 -0.184408 C -1.832354 4.130260 10.633674 0.106073 C 4.434937 2.901434 1.261993 0.659969 C 4.345213 4.412990 1.077147 -0.119188 C 3.113314 4.967814 1.818210 -0.233080 C 3.002319 6.484123 1.648488 -0.082151 C 1.865334 7.065041 2.487016 0.631980 C 4.291625 7.170717 2.125726 -0.203509 C -3.435662 6.607239 1.431715 -0.124179 C -2.231406 7.326125 2.001376 0.638663 C 5.606888 5.077911 1.593035 -0.202918 C 4.885658 2.317770 5.728539 0.108328 C 5.417037 2.791159 6.911552 -0.178814 C 6.068309 1.947824 7.760162 0.112224 C 6.142945 0.630867 7.366945 -0.184408 C 5.591968 0.224878 6.170488 0.106073 N -1.208701 3.298377 11.462119 -0.201372 N 4.968315 1.056761 5.342043 -0.201371 O -0.626425 1.880605 14.364198 -0.601807 O -0.781198 2.139820 16.580667 -0.573612 O 5.545367 -2.635262 13.675227 -0.560688 O 1.158355 4.370749 15.422860 -0.612029 O 2.140021 -2.314246 13.179504 -0.585952 O -1.867945 4.646241 14.844797 -0.624253 O 4.386039 2.474533 2.439964 -0.601807 O 4.540812 2.215318 0.223495 -0.573612 O -1.785753 6.990400 3.128935 -0.560688 O 2.601259 -0.015611 1.381302 -0.612028 O 1.619593 6.669384 3.624658 -0.585952 O 5.627559 -0.291103 1.959365 -0.624253 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 Cd -0.283191 3.900945 13.431231 0.890332 155.015074 0.39341388E+04 0.14639106E+06 22.046273 19.455717 0.805631 1.959621 0.998635 78.857404 211.521949 0.456210 0.360808 -1.208723 0.013030 -0.013184 0.070881 0.073264 -0.060748 -0.050657 -0.002443 -0.005434 -0.367081 -0.137280 0.010635 0.126645 25.458776 23.284657 4.087888 5.709604 23.463159 6.926471 29.628512 -0.000008 2 Cd 4.042805 0.454193 3.372931 0.890331 155.015117 0.39341402E+04 0.14639112E+06 22.046277 19.455720 0.805631 1.959621 0.998635 78.857414 211.521989 0.456210 0.360808 -1.208723 -0.013030 0.013185 -0.070881 0.073264 -0.060748 -0.050657 -0.002443 -0.005435 -0.367081 -0.137280 0.010635 0.126645 25.458781 23.284662 4.087889 5.709605 23.463165 6.926473 29.628516 -0.000008 3 Cd 4.484500 0.000000 0.000000 1.081753 152.992009 0.37596279E+04 0.13803279E+06 22.848237 20.084523 0.596695 1.934839 0.998726 73.977810 195.774788 0.414629 0.402355 -1.178677 -0.000000 0.000000 -0.000000 0.000000 -0.002016 -0.010947 -0.029881 -0.001969 -0.032359 -0.035783 0.005865 0.029918 26.393081 25.530824 -1.159430 0.246181 28.343321 0.128013 25.305099 -0.000006 4 H -0.538891 -0.207981 16.669729 0.091598 1.123140 0.92496531E+01 0.93330050E+02 1.732625 1.733367 -0.838656 2.466133 0.998159 3.540562 9.761794 0.498337 1.218111 -0.724122 -0.002986 -0.008305 0.033577 0.034717 0.002524 -0.002726 -0.002262 0.004278 0.015678 -0.006008 -0.001107 0.007115 1.733925 1.615378 0.014498 0.088602 1.673335 0.007848 1.913063 -0.000001 5 H 1.447651 -0.190618 15.333798 0.111402 1.085163 0.82865588E+01 0.81765856E+02 1.729954 1.669974 -0.679173 2.546727 0.999206 3.461557 9.598318 0.491849 1.262050 -0.714044 0.023607 0.010402 0.013822 0.029267 0.004140 0.002025 0.004971 0.002422 -0.009715 -0.006775 -0.001178 0.007954 1.774675 2.119314 0.294110 0.351652 1.677345 0.193696 1.527366 -0.000002 6 H 0.578434 -0.398334 14.043238 0.107677 1.278418 0.10875580E+02 0.11488304E+03 1.914066 1.897427 -1.295143 2.246420 0.993202 3.880312 11.139729 0.467083 1.241392 -0.716854 -0.005150 0.001695 -0.023350 0.023972 0.004602 0.002752 -0.003746 0.004551 0.013089 -0.008932 0.002916 0.006016 1.918626 1.684581 -0.114369 0.063118 1.835176 -0.178148 2.236122 -0.000002 7 H 1.078345 -2.352037 16.216016 0.078065 1.538021 0.13663515E+02 0.15277299E+03 2.148575 2.106039 -1.231110 2.223463 0.994978 4.446969 13.124899 0.450008 1.217312 -0.720534 0.020953 -0.003867 0.042415 0.047466 -0.000124 0.008141 0.001580 -0.000824 0.023921 -0.008572 -0.003558 0.012131 2.183242 2.104724 -0.176429 0.388614 2.013620 -0.252965 2.431383 -0.000000 8 H -4.849752 4.572131 14.854879 0.109922 1.122502 0.87899803E+01 0.87272774E+02 1.717503 1.680913 -0.651648 2.556672 0.999690 3.354970 9.074845 0.511778 1.205407 -0.728485 0.003801 -0.027272 0.012610 0.030286 -0.002150 -0.002202 -0.003568 -0.009633 -0.011732 -0.006903 -0.001146 0.008049 1.738142 1.562969 -0.061313 -0.006486 2.248341 -0.189453 1.403117 -0.000002 9 H -0.620028 -2.695657 13.718918 0.106938 1.300265 0.11246251E+02 0.11927945E+03 1.921943 1.922462 -1.082052 2.351209 0.995409 3.710360 10.523148 0.468607 1.232364 -0.721286 -0.003516 0.010295 -0.024001 0.026351 -0.000832 0.001097 0.000277 -0.004969 0.012516 -0.004847 0.000532 0.004315 1.906995 1.803027 -0.006304 0.035582 1.618909 -0.054761 2.299050 -0.000002 10 H 7.217080 -2.456464 16.199212 0.106377 0.772041 0.56433259E+01 0.50520890E+02 1.366717 1.369622 -0.692234 2.560775 0.999868 3.095923 8.142904 0.548874 1.246515 -0.717169 0.003196 -0.006934 0.034075 0.034920 -0.001492 -0.003573 -0.001702 -0.004818 0.012996 -0.006424 0.000600 0.005823 1.371653 1.306414 0.042995 -0.025301 1.339948 -0.123514 1.468596 -0.000001 11 H 6.355400 -0.382986 15.698448 0.108649 1.021380 0.76002986E+01 0.73220849E+02 1.642777 1.583040 -0.625038 2.567237 0.999734 3.388772 9.214617 0.514183 1.236473 -0.719376 -0.020886 0.008992 0.016423 0.028050 -0.005271 -0.003785 0.001326 0.001816 -0.010338 -0.005589 -0.002698 0.008288 1.682943 2.012537 -0.222105 -0.403202 1.533760 0.190880 1.502531 -0.000002 12 H -1.966428 -0.502954 14.273455 0.106710 1.224786 0.10356917E+02 0.10772618E+03 1.844242 1.840860 -1.112965 2.333696 0.995165 3.712422 10.464351 0.479925 1.226994 -0.721281 0.001636 0.003188 -0.025345 0.025597 -0.003733 -0.000387 -0.002665 0.001761 0.014490 -0.006729 0.001020 0.005709 1.838353 1.637049 0.040682 0.091443 1.752207 -0.180211 2.125802 -0.000002 13 H -0.685052 1.435150 11.631841 0.103805 1.197099 0.81963966E+01 0.79923754E+02 1.784520 1.613947 -0.897344 2.457882 0.998936 3.302798 8.837057 0.527067 1.191755 -0.730978 0.020084 -0.035846 0.028522 0.050018 -0.007819 0.010609 0.000864 -0.021171 -0.022316 -0.018914 0.001731 0.017183 1.885040 1.616890 -0.335690 0.448961 1.846154 -0.494162 2.192077 -0.000003 14 H -1.570358 0.664252 9.674156 0.130271 1.016356 0.71410360E+01 0.66743939E+02 1.545283 1.468379 -0.825303 2.498227 0.999551 3.055478 7.799688 0.578774 1.132260 -0.746279 0.003130 -0.034435 -0.005143 0.034958 -0.006353 0.008091 0.000374 -0.024038 -0.003134 -0.017038 0.002728 0.014310 1.556566 1.250226 -0.053829 0.095719 1.876620 0.207044 1.542852 -0.000003 15 H -2.809298 4.345781 8.891082 0.129192 1.026647 0.71747757E+01 0.67035108E+02 1.545140 1.463056 -0.833745 2.491833 0.999519 3.058346 7.766459 0.585959 1.118780 -0.749670 -0.015409 0.025110 -0.018802 0.034950 -0.006857 0.008395 -0.000931 -0.023181 -0.000597 -0.017087 0.002735 0.014353 1.568562 1.372578 -0.177136 0.289662 1.567606 -0.201595 1.765503 -0.000004 16 H -1.900746 5.026475 10.873973 0.108908 1.244570 0.87560678E+01 0.86540097E+02 1.808028 1.651903 -1.006589 2.404771 0.998090 3.327821 8.875932 0.530282 1.168668 -0.736791 -0.006441 0.049256 0.010758 0.050827 -0.004310 0.010145 -0.004929 -0.028094 -0.027154 -0.019438 -0.001289 0.020727 1.872817 1.394006 -0.066486 -0.002049 2.418172 0.466933 1.806272 -0.000004 17 H 4.298505 4.563119 0.134433 0.091598 1.123140 0.92496488E+01 0.93330002E+02 1.732625 1.733367 -0.838656 2.466133 0.998159 3.540561 9.761793 0.498337 1.218112 -0.724122 0.002986 0.008305 -0.033577 0.034717 0.002524 -0.002726 -0.002262 0.004278 0.015678 -0.006008 -0.001107 0.007115 1.733925 1.615378 0.014498 0.088602 1.673335 0.007848 1.913063 -0.000001 18 H 2.311963 4.545756 1.470364 0.111402 1.085163 0.82865588E+01 0.81765857E+02 1.729954 1.669974 -0.679173 2.546726 0.999206 3.461557 9.598318 0.491849 1.262050 -0.714044 -0.023607 -0.010402 -0.013822 0.029267 0.004140 0.002025 0.004971 0.002422 -0.009715 -0.006775 -0.001178 0.007954 1.774675 2.119314 0.294110 0.351652 1.677345 0.193696 1.527366 -0.000002 19 H 3.181180 4.753472 2.760924 0.107676 1.278419 0.10875591E+02 0.11488318E+03 1.914066 1.897428 -1.295144 2.246420 0.993202 3.880314 11.139735 0.467083 1.241392 -0.716854 0.005150 -0.001695 0.023350 0.023972 0.004602 0.002752 -0.003746 0.004551 0.013089 -0.008932 0.002916 0.006016 1.918627 1.684581 -0.114369 0.063118 1.835177 -0.178148 2.236124 -0.000002 20 H 2.681269 6.707175 0.588146 0.078064 1.538022 0.13663519E+02 0.15277304E+03 2.148575 2.106040 -1.231110 2.223463 0.994978 4.446970 13.124901 0.450008 1.217312 -0.720534 -0.020953 0.003867 -0.042415 0.047466 -0.000124 0.008141 0.001580 -0.000824 0.023921 -0.008572 -0.003558 0.012131 2.183243 2.104725 -0.176429 0.388615 2.013620 -0.252965 2.431383 -0.000000 21 H 8.609366 -0.216993 1.949283 0.109922 1.122501 0.87899729E+01 0.87272679E+02 1.717502 1.680912 -0.651648 2.556672 0.999690 3.354969 9.074840 0.511778 1.205407 -0.728486 -0.003801 0.027273 -0.012610 0.030286 -0.002150 -0.002202 -0.003568 -0.009633 -0.011732 -0.006903 -0.001146 0.008049 1.738141 1.562968 -0.061313 -0.006486 2.248339 -0.189453 1.403117 -0.000002 22 H 4.379642 7.050795 3.085244 0.106938 1.300266 0.11246256E+02 0.11927952E+03 1.921943 1.922462 -1.082052 2.351209 0.995409 3.710361 10.523149 0.468608 1.232363 -0.721286 0.003516 -0.010295 0.024001 0.026351 -0.000832 0.001097 0.000277 -0.004969 0.012516 -0.004847 0.000532 0.004315 1.906995 1.803027 -0.006304 0.035582 1.618909 -0.054761 2.299050 -0.000002 23 H -3.457466 6.811602 0.604950 0.106377 0.772041 0.56433259E+01 0.50520890E+02 1.366717 1.369622 -0.692234 2.560775 0.999868 3.095923 8.142904 0.548874 1.246515 -0.717169 -0.003196 0.006934 -0.034075 0.034920 -0.001492 -0.003573 -0.001702 -0.004818 0.012996 -0.006424 0.000600 0.005823 1.371653 1.306414 0.042995 -0.025301 1.339948 -0.123514 1.468596 -0.000001 24 H -2.595786 4.738124 1.105714 0.108649 1.021380 0.76002986E+01 0.73220849E+02 1.642777 1.583040 -0.625038 2.567237 0.999734 3.388772 9.214617 0.514183 1.236473 -0.719376 0.020886 -0.008992 -0.016423 0.028050 -0.005271 -0.003785 0.001326 0.001816 -0.010338 -0.005589 -0.002698 0.008288 1.682943 2.012537 -0.222105 -0.403202 1.533760 0.190880 1.502531 -0.000002 25 H 5.726042 4.858092 2.530707 0.106710 1.224786 0.10356917E+02 0.10772619E+03 1.844242 1.840860 -1.112965 2.333696 0.995165 3.712422 10.464352 0.479925 1.226994 -0.721281 -0.001636 -0.003188 0.025345 0.025597 -0.003733 -0.000387 -0.002665 0.001761 0.014490 -0.006729 0.001020 0.005709 1.838353 1.637049 0.040682 0.091443 1.752207 -0.180211 2.125802 -0.000002 26 H 4.444666 2.919988 5.172321 0.103805 1.197099 0.81963980E+01 0.79923774E+02 1.784520 1.613948 -0.897344 2.457882 0.998936 3.302798 8.837058 0.527067 1.191755 -0.730978 -0.020084 0.035846 -0.028522 0.050018 -0.007819 0.010609 0.000864 -0.021171 -0.022316 -0.018914 0.001731 0.017183 1.885041 1.616890 -0.335690 0.448961 1.846154 -0.494162 2.192077 -0.000003 27 H 5.329972 3.690886 7.130006 0.130272 1.016354 0.71410191E+01 0.66743739E+02 1.545281 1.468377 -0.825301 2.498228 0.999551 3.055475 7.799677 0.578775 1.132260 -0.746279 -0.003130 0.034435 0.005143 0.034958 -0.006353 0.008091 0.000374 -0.024038 -0.003134 -0.017038 0.002728 0.014310 1.556563 1.250224 -0.053829 0.095719 1.876617 0.207044 1.542850 -0.000003 28 H 6.568912 0.009357 7.913080 0.129194 1.026645 0.71747557E+01 0.67034870E+02 1.545137 1.463053 -0.833743 2.491834 0.999519 3.058343 7.766447 0.585960 1.118779 -0.749670 0.015409 -0.025110 0.018802 0.034950 -0.006857 0.008395 -0.000931 -0.023181 -0.000597 -0.017087 0.002735 0.014353 1.568559 1.372576 -0.177136 0.289661 1.567603 -0.201594 1.765499 -0.000004 29 H 5.660360 -0.671337 5.930189 0.108908 1.244570 0.87560656E+01 0.86540065E+02 1.808027 1.651902 -1.006589 2.404772 0.998090 3.327821 8.875930 0.530282 1.168667 -0.736791 0.006441 -0.049256 -0.010758 0.050827 -0.004310 0.010145 -0.004929 -0.028094 -0.027154 -0.019438 -0.001289 0.020727 1.872816 1.394006 -0.066486 -0.002049 2.418171 0.466932 1.806271 -0.000004 30 C -0.675323 1.453704 15.542169 0.659969 21.275253 0.23476252E+03 0.47850235E+04 7.160903 5.485417 -0.086369 2.048368 0.999498 21.334854 59.255900 0.625215 0.480642 -1.015184 -0.005824 0.060379 -0.011257 0.061694 0.006896 0.014702 0.003632 0.182508 -0.159207 -0.065800 -0.053525 0.119325 8.493645 4.252555 -0.405458 -0.139185 13.398607 0.705185 7.829773 0.000000 31 C -0.585599 -0.057852 15.727015 -0.119188 30.200160 0.44035609E+03 0.10377893E+05 8.539804 6.977930 -0.323830 1.908346 0.997899 28.146696 80.810000 0.626788 0.414649 -1.066164 0.001152 -0.088682 -0.055275 0.104504 0.007908 -0.007298 0.012482 0.036782 0.002794 -0.027251 0.006312 0.020939 10.398978 9.901962 0.039773 -0.152881 15.214223 1.394402 6.080749 0.000001 32 C 0.646300 -0.612676 14.985952 -0.233080 28.109303 0.44993327E+03 0.10773732E+05 8.272421 7.166088 -0.352186 1.864380 0.998345 31.073625 93.075682 0.597641 0.428004 -1.046659 -0.062076 -0.051270 0.043508 0.091515 0.009037 -0.011179 0.015727 0.019093 -0.096129 -0.040453 0.010856 0.029597 9.466579 9.831538 -2.385468 -0.346209 12.484302 0.843750 6.083898 0.000001 33 C 0.757295 -2.128985 15.155674 -0.082151 32.953667 0.48928667E+03 0.11781416E+05 8.938744 7.291286 -0.187770 1.956435 0.997074 27.959551 79.861443 0.624304 0.407452 -1.076059 -0.090312 0.047749 -0.014206 0.103141 0.006289 0.015639 -0.004957 -0.012546 -0.086957 -0.035516 0.012087 0.023429 10.802214 14.045721 -2.821920 -0.152063 11.812748 0.905272 6.548172 -0.000000 34 C 1.894280 -2.709903 14.317146 0.631980 21.609882 0.24864183E+03 0.51604701E+04 7.305169 5.694802 -0.227146 1.992946 0.999027 22.201917 62.989049 0.603360 0.489119 -1.006985 0.049844 -0.035012 -0.014633 0.062645 0.077521 0.053882 0.037688 -0.018602 -0.176623 -0.086211 -0.043179 0.129390 8.538622 10.070039 -4.030026 -1.589647 7.728570 -0.374207 7.817257 0.000000 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6.262642 0.341661 3.872349 10.123033 3.567853 15.588088 -0.000008 57 C 5.591968 0.224878 6.170488 0.106073 26.440907 0.30765769E+03 0.66328166E+04 7.739933 5.862088 0.150941 2.069628 0.999724 25.271526 69.530922 0.678278 0.418859 -1.062840 -0.002415 0.046261 -0.021622 0.051122 0.004117 -0.034215 -0.012489 0.002401 -0.088067 -0.049086 0.010967 0.038119 9.036445 5.530839 -0.363557 3.074654 8.890822 2.019909 12.687675 -0.000005 58 N -1.208701 3.298377 11.462119 -0.201372 33.183818 0.45345822E+03 0.10531279E+05 8.508628 6.802900 0.248297 2.117755 0.999194 26.502610 70.302106 0.689096 0.382721 -1.111906 -0.084247 -0.047451 -0.113770 0.149307 -0.027314 -0.035090 -0.038156 -0.053940 -0.127816 -0.080768 0.015296 0.065472 9.714325 6.169379 -0.880724 3.111858 10.254493 1.262914 12.719103 -0.000003 59 N 4.968315 1.056761 5.342043 -0.201371 33.183819 0.45345826E+03 0.10531280E+05 8.508628 6.802901 0.248296 2.117755 0.999194 26.502611 70.302110 0.689096 0.382721 -1.111906 0.084247 0.047451 0.113770 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0.598567 2.233729 0.998109 27.591966 71.394818 0.750120 0.351067 -1.145102 -0.013552 0.018037 0.039111 0.045152 -0.038359 0.029501 0.015925 0.030098 0.039936 -0.060326 0.015153 0.045173 7.558411 8.181998 1.121641 2.514665 5.989081 -0.372585 8.504154 -0.000005 63 O 1.158355 4.370749 15.422860 -0.612029 37.710129 0.58303229E+03 0.14296336E+05 8.923038 7.442697 0.358169 2.151349 0.996264 28.480975 75.498976 0.701091 0.356286 -1.141667 0.026871 0.008772 -0.007351 0.029207 0.002185 -0.042254 -0.012355 -0.048687 -0.099264 -0.065253 0.019856 0.045397 10.348763 11.284429 4.721645 -1.825241 11.732875 -3.011171 8.028984 -0.000002 64 O 2.140021 -2.314246 13.179504 -0.585952 28.493708 0.45685891E+03 0.10542140E+05 7.239205 6.515258 0.788673 2.288611 0.998351 27.743316 71.392549 0.761811 0.348427 -1.147807 0.009341 0.003270 0.038334 0.039591 0.081705 0.001524 0.016247 -0.020255 0.118893 -0.102799 0.034177 0.068623 7.549829 6.139977 -0.619914 -1.789521 5.872012 -0.467985 10.637499 -0.000006 65 O 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0.040287 0.046336 9.334581 6.104040 -0.326338 -0.246004 12.733525 4.521989 9.166179 0.000001 68 O -1.785753 6.990400 3.128935 -0.560688 28.271137 0.47066654E+03 0.10947075E+05 7.240453 6.637985 0.598566 2.233729 0.998109 27.591971 71.394843 0.750120 0.351067 -1.145102 0.013552 -0.018037 -0.039112 0.045152 -0.038359 0.029501 0.015925 0.030098 0.039936 -0.060326 0.015153 0.045173 7.558415 8.182003 1.121643 2.514666 5.989084 -0.372585 8.504157 -0.000005 69 O 2.601259 -0.015611 1.381302 -0.612028 37.710118 0.58303207E+03 0.14296330E+05 8.923036 7.442695 0.358170 2.151350 0.996264 28.480971 75.498960 0.701091 0.356286 -1.141667 -0.026871 -0.008772 0.007350 0.029207 0.002185 -0.042254 -0.012355 -0.048687 -0.099264 -0.065252 0.019856 0.045397 10.348760 11.284426 4.721644 -1.825241 11.732873 -3.011171 8.028982 -0.000002 70 O 1.619593 6.669384 3.624658 -0.585952 28.493724 0.45685923E+03 0.10542150E+05 7.239208 6.515261 0.788672 2.288611 0.998351 27.743323 71.392577 0.761810 0.348428 -1.147807 -0.009341 -0.003270 -0.038334 0.039591 0.081704 0.001523 0.016247 -0.020255 0.118894 -0.102799 0.034177 0.068623 7.549832 6.139980 -0.619915 -1.789521 5.872014 -0.467985 10.637503 -0.000006 71 O 5.627559 -0.291103 1.959365 -0.624253 41.027885 0.63846867E+03 0.16060257E+05 9.491848 7.838219 0.023872 2.036126 0.996059 29.235895 79.218178 0.674787 0.360850 -1.134850 0.022551 -0.017783 0.028846 0.040705 -0.002153 0.030925 -0.005318 -0.027910 -0.116036 -0.054776 0.019927 0.034850 11.073299 12.703488 -6.145731 1.800825 12.056002 -1.868200 8.460406 -0.000002 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is -0.000153 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= 83107 The rms potential error without charges in kcal/mol is= 9.99763 The rms potential error with partial charges in kcal/mol is= 1.24856 The RRMSE value at monopole order= 0.12489 The rms potential error with partial charges and cloud penetration in kcal/mol is= 1.24797 The RRMSE value at monopole order with cloud penetration is= 0.12483 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.52692 The RRMSE value at dipole order= 0.05270 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.51959 The RRMSE value at dipole order with cloud penetration= 0.05197 ****************************************************** 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.