56 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 7.767000 0.000000 0.000000 }, { 0.000000 16.244000 0.000000 }, { 0.000000 0.000000 15.304300 }] Cd 3.828976 6.160050 11.628666 1.076742 Cd 3.938024 10.083950 3.976516 1.076743 Cd 0.054524 14.282050 11.628666 1.076742 Cd 7.712476 1.961950 3.976516 1.076742 Hg 7.452514 9.276461 8.644328 0.364399 Hg 0.314486 6.967539 0.992178 0.364399 Hg 4.197986 1.154461 8.644328 0.364399 Hg 3.569014 15.089539 0.992178 0.364399 C 2.563110 8.087888 9.118302 0.305494 C 6.609717 12.267469 9.110650 0.318632 C 5.444667 8.234084 6.450762 0.321038 C 6.560008 8.170732 11.525668 0.310225 C 5.203890 8.156112 1.466152 0.305494 C 1.157283 3.976531 1.458500 0.318632 C 2.322333 8.009916 14.102912 0.321037 C 1.206992 8.073268 3.873518 0.310225 C 1.320390 -0.034112 9.118302 0.305494 C 5.040783 4.145469 9.110650 0.318632 C 6.205833 0.112084 6.450762 0.321037 C 5.090492 0.048732 11.525668 0.310225 C 6.446610 0.034112 1.466152 0.305494 C 2.726217 12.098531 1.458500 0.318632 C 1.561167 16.131916 14.102912 0.321037 C 2.676508 16.195268 3.873518 0.310225 S 2.062915 8.987805 7.834271 -0.206319 S 5.982143 7.366654 7.737854 -0.189241 S 7.661369 9.324056 11.166017 -0.195034 S 6.176318 11.302575 7.846515 -0.222667 S 5.704085 7.256195 0.182121 -0.206319 S 1.784857 8.877346 0.085704 -0.189241 S 0.105631 6.919944 3.513867 -0.195033 S 1.590682 4.941425 0.194365 -0.222667 S 1.820585 0.865805 7.834271 -0.206319 S 5.668357 15.488654 7.737854 -0.189241 S 3.989131 1.202056 11.166017 -0.195033 S 5.474182 3.180575 7.846515 -0.222666 S 5.946415 15.378195 0.182121 -0.206319 S 2.098643 0.755346 0.085704 -0.189241 S 3.777869 15.041944 3.513867 -0.195033 S 2.292818 13.063425 0.194365 -0.222667 N 2.928159 7.507977 10.025847 -0.467304 N 6.836513 12.923726 10.013603 -0.471502 N 5.064084 8.883844 5.609026 -0.473335 N 5.763114 7.371527 11.741459 -0.471128 N 4.838841 8.736023 2.373697 -0.467304 N 0.930487 3.320274 2.361453 -0.471502 N 2.702916 7.360156 13.261176 -0.473334 N 2.003886 8.872473 4.089309 -0.471128 N 0.955341 15.629977 10.025847 -0.467304 N 4.813987 4.801726 10.013603 -0.471502 N 6.586416 0.761844 5.609026 -0.473335 N 5.887386 15.493527 11.741459 -0.471128 N 6.811659 0.614023 2.373697 -0.467304 N 2.953013 11.442274 2.361453 -0.471502 N 1.180584 15.482156 13.261176 -0.473334 N 1.879614 0.750473 4.089309 -0.471128 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 3.828976 6.160050 11.628666 1.076742 158.163205 0.31698676E+04 0.11167466E+06 22.078219 17.440076 1.045066 2.060580 0.999286 73.473277 191.332779 0.483176 0.359821 -1.210384 -0.012059 -0.048635 0.032608 0.059784 0.073613 0.031248 -0.104255 -0.056531 -0.121304 -0.143914 0.010670 0.133244 26.024964 23.066731 -3.293369 -5.233525 24.067656 5.472661 30.940506 0.000001 2 Cd 3.938024 10.083950 3.976516 1.076743 158.163137 0.31698660E+04 0.11167459E+06 22.078211 17.440070 1.045065 2.060580 0.999286 73.473272 191.332747 0.483176 0.359821 -1.210384 0.012059 0.048635 0.032608 0.059783 0.073613 -0.031249 0.104255 -0.056530 -0.121303 -0.143914 0.010671 0.133244 26.024955 23.066722 -3.293367 5.233523 24.067646 -5.472660 30.940496 0.000001 3 Cd 0.054524 14.282050 11.628666 1.076742 158.163269 0.31698691E+04 0.11167473E+06 22.078226 17.440082 1.045065 2.060580 0.999286 73.473279 191.332805 0.483176 0.359821 -1.210384 0.012060 -0.048635 0.032608 0.059784 -0.073613 -0.031248 -0.104255 -0.056530 -0.121304 -0.143915 0.010671 0.133244 26.024973 23.066738 3.293370 5.233527 24.067665 5.472665 30.940517 0.000001 4 Cd 7.712476 1.961950 3.976516 1.076742 158.163234 0.31698684E+04 0.11167470E+06 22.078221 17.440078 1.045065 2.060580 0.999286 73.473284 191.332807 0.483176 0.359821 -1.210384 -0.012060 0.048635 0.032608 0.059783 -0.073613 0.031248 0.104255 -0.056530 -0.121304 -0.143914 0.010671 0.133244 26.024967 23.066732 3.293369 -5.233525 24.067658 -5.472662 30.940511 0.000001 5 Hg 7.452514 9.276461 8.644328 0.364399 246.249992 0.83844766E+04 0.37177841E+06 29.752621 28.489911 1.338227 1.971444 0.999070 118.595569 331.902933 0.380505 0.363026 -1.223699 -0.002245 -0.004106 -0.000072 0.004680 0.032186 0.014284 -0.041274 -0.061092 0.128576 -0.073961 0.003046 0.070915 31.022712 35.261785 -4.164834 2.178143 29.048170 0.784212 28.758182 -0.000001 6 Hg 0.314486 6.967539 0.992178 0.364399 246.250001 0.83844772E+04 0.37177845E+06 29.752621 28.489912 1.338228 1.971444 0.999070 118.595576 331.902952 0.380505 0.363026 -1.223699 0.002245 0.004107 -0.000072 0.004681 0.032185 -0.014284 0.041275 -0.061093 0.128577 -0.073961 0.003045 0.070916 31.022712 35.261784 -4.164834 -2.178144 29.048170 -0.784212 28.758182 -0.000000 7 Hg 4.197986 1.154461 8.644328 0.364399 246.250000 0.83844774E+04 0.37177846E+06 29.752622 28.489914 1.338227 1.971444 0.999070 118.595572 331.902946 0.380505 0.363026 -1.223699 0.002245 -0.004107 -0.000072 0.004681 -0.032185 -0.014284 -0.041275 -0.061093 0.128576 -0.073961 0.003045 0.070916 31.022713 35.261784 4.164834 -2.178143 29.048174 0.784212 28.758180 -0.000000 8 Hg 3.569014 15.089539 0.992178 0.364399 246.249968 0.83844759E+04 0.37177837E+06 29.752619 28.489910 1.338228 1.971444 0.999070 118.595568 331.902922 0.380505 0.363026 -1.223699 -0.002244 0.004107 -0.000072 0.004680 -0.032186 0.014284 0.041275 -0.061092 0.128575 -0.073961 0.003045 0.070916 31.022709 35.261781 4.164835 2.178144 29.048170 -0.784210 28.758177 -0.000001 9 C 2.563110 8.087888 9.118302 0.305494 32.226512 0.38557686E+03 0.88806445E+04 9.145881 7.023968 -0.243651 1.923652 0.998942 26.751661 78.513371 0.554226 0.479828 -1.017469 0.008775 0.012893 -0.024004 0.028625 0.052937 -0.053131 0.099004 0.027549 -0.156370 -0.152639 0.062885 0.089754 10.161571 8.593383 -2.716365 3.530788 8.686512 -4.903445 13.204818 0.000001 10 C 6.609717 12.267469 9.110650 0.318632 33.958866 0.38485051E+03 0.88694284E+04 9.558581 7.062320 -0.244301 1.929419 0.998655 26.618359 78.425989 0.546850 0.485997 -1.013116 -0.024821 0.012230 -0.021311 0.034926 -0.042004 -0.043047 -0.096716 0.094670 -0.238427 -0.160930 0.057539 0.103391 11.032469 6.453895 1.986682 2.202875 13.999008 6.740094 12.644504 0.000001 11 C 5.444667 8.234084 6.450762 0.321038 32.603619 0.38107632E+03 0.87802699E+04 9.381166 7.084351 -0.260355 1.927485 0.998233 26.663813 79.120806 0.538258 0.493878 -1.006817 -0.006247 -0.030729 0.000187 0.031358 0.078995 -0.045654 0.092791 0.007465 -0.173803 -0.154677 0.038324 0.116353 10.642673 8.078025 -2.089567 3.852527 8.766518 -4.718620 15.083474 0.000002 12 C 6.560008 8.170732 11.525668 0.310225 31.442750 0.37471953E+03 0.85438275E+04 8.944850 6.883108 0.015819 2.014350 0.999575 26.086546 75.442205 0.566586 0.474126 -1.023541 0.018993 0.012835 0.016632 0.028321 -0.104504 0.043792 0.041895 0.017700 0.202559 -0.155075 0.070101 0.084974 9.942591 12.319321 5.910872 -1.904934 10.636943 -1.931283 6.871511 0.000001 13 C 5.203890 8.156112 1.466152 0.305494 32.226497 0.38557665E+03 0.88806379E+04 9.145877 7.023965 -0.243650 1.923652 0.998942 26.751652 78.513326 0.554227 0.479828 -1.017469 -0.008775 -0.012892 -0.024004 0.028625 0.052937 0.053132 -0.099004 0.027549 -0.156370 -0.152639 0.062885 0.089754 10.161566 8.593378 -2.716364 -3.530786 8.686508 4.903442 13.204812 0.000001 14 C 1.157283 3.976531 1.458500 0.318632 33.958851 0.38485032E+03 0.88694225E+04 9.558577 7.062317 -0.244301 1.929419 0.998655 26.618353 78.425953 0.546851 0.485997 -1.013116 0.024821 -0.012230 -0.021311 0.034926 -0.042004 0.043048 0.096716 0.094670 -0.238427 -0.160930 0.057539 0.103391 11.032463 6.453892 1.986680 -2.202873 13.998999 -6.740090 12.644498 0.000001 15 C 2.322333 8.009916 14.102912 0.321037 32.603624 0.38107637E+03 0.87802716E+04 9.381169 7.084353 -0.260355 1.927485 0.998233 26.663813 79.120815 0.538258 0.493878 -1.006817 0.006248 0.030729 0.000187 0.031358 0.078995 0.045654 -0.092791 0.007465 -0.173802 -0.154677 0.038324 0.116353 10.642676 8.078028 -2.089568 -3.852528 8.766521 4.718622 15.083479 0.000002 16 C 1.206992 8.073268 3.873518 0.310225 31.442738 0.37471936E+03 0.85438220E+04 8.944845 6.883105 0.015820 2.014350 0.999575 26.086540 75.442164 0.566586 0.474126 -1.023541 -0.018993 -0.012835 0.016632 0.028321 -0.104504 -0.043791 -0.041895 0.017700 0.202559 -0.155075 0.070101 0.084974 9.942586 12.319314 5.910869 1.904933 10.636937 1.931282 6.871507 0.000002 17 C 1.320390 -0.034112 9.118302 0.305494 32.226502 0.38557671E+03 0.88806397E+04 9.145878 7.023965 -0.243650 1.923652 0.998942 26.751655 78.513335 0.554227 0.479828 -1.017469 -0.008775 0.012892 -0.024004 0.028625 -0.052937 0.053131 0.099004 0.027549 -0.156370 -0.152639 0.062885 0.089754 10.161567 8.593379 2.716364 -3.530787 8.686509 -4.903443 13.204813 0.000001 18 C 5.040783 4.145469 9.110650 0.318632 33.958870 0.38485057E+03 0.88694299E+04 9.558581 7.062320 -0.244301 1.929419 0.998655 26.618362 78.425994 0.546851 0.485997 -1.013116 0.024820 0.012230 -0.021311 0.034926 0.042004 0.043047 -0.096716 0.094670 -0.238427 -0.160930 0.057539 0.103391 11.032468 6.453895 -1.986682 -2.202875 13.999007 6.740094 12.644503 0.000001 19 C 6.205833 0.112084 6.450762 0.321037 32.603611 0.38107619E+03 0.87802660E+04 9.381164 7.084350 -0.260354 1.927485 0.998233 26.663807 79.120776 0.538258 0.493878 -1.006817 0.006248 -0.030729 0.000187 0.031358 -0.078995 0.045654 0.092791 0.007465 -0.173803 -0.154677 0.038324 0.116353 10.642670 8.078023 2.089566 -3.852526 8.766517 -4.718620 15.083471 0.000002 20 C 5.090492 0.048732 11.525668 0.310225 31.442739 0.37471936E+03 0.85438221E+04 8.944846 6.883105 0.015820 2.014350 0.999575 26.086540 75.442167 0.566586 0.474126 -1.023541 -0.018993 0.012835 0.016632 0.028321 0.104504 -0.043791 0.041895 0.017700 0.202559 -0.155075 0.070101 0.084974 9.942587 12.319315 -5.910870 1.904933 10.636938 -1.931282 6.871507 0.000001 21 C 6.446610 0.034112 1.466152 0.305494 32.226508 0.38557679E+03 0.88806420E+04 9.145878 7.023966 -0.243650 1.923652 0.998942 26.751658 78.513344 0.554227 0.479828 -1.017469 0.008775 -0.012892 -0.024004 0.028625 -0.052937 -0.053131 -0.099004 0.027549 -0.156371 -0.152639 0.062885 0.089754 10.161568 8.593380 2.716364 3.530787 8.686509 4.903443 13.204814 0.000001 22 C 2.726217 12.098531 1.458500 0.318632 33.958840 0.38485020E+03 0.88694189E+04 9.558575 7.062316 -0.244300 1.929419 0.998655 26.618348 78.425935 0.546851 0.485997 -1.013116 -0.024820 -0.012230 -0.021311 0.034926 0.042004 -0.043048 0.096716 0.094670 -0.238427 -0.160930 0.057539 0.103391 11.032461 6.453891 -1.986680 2.202873 13.998996 -6.740088 12.644495 0.000001 23 C 1.561167 16.131916 14.102912 0.321037 32.603628 0.38107641E+03 0.87802725E+04 9.381168 7.084352 -0.260355 1.927485 0.998233 26.663815 79.120811 0.538258 0.493878 -1.006817 -0.006248 0.030729 0.000187 0.031358 -0.078995 -0.045654 -0.092791 0.007465 -0.173802 -0.154677 0.038324 0.116353 10.642675 8.078026 2.089567 3.852528 8.766520 4.718622 15.083477 0.000002 24 C 2.676508 16.195268 3.873518 0.310225 31.442729 0.37471923E+03 0.85438183E+04 8.944843 6.883104 0.015821 2.014350 0.999575 26.086535 75.442141 0.566586 0.474126 -1.023541 0.018993 -0.012835 0.016632 0.028321 0.104504 0.043792 -0.041896 0.017700 0.202559 -0.155075 0.070101 0.084974 9.942584 12.319311 -5.910868 -1.904932 10.636935 1.931282 6.871505 0.000001 25 S 2.062915 8.987805 7.834271 -0.206319 155.938300 0.39757801E+04 0.15390349E+06 19.995625 17.416657 1.005192 1.963061 0.999568 74.987078 231.420917 0.553021 0.286114 -1.234506 -0.002260 0.056618 -0.144815 0.155506 -0.217792 0.082137 -0.306635 0.243932 0.381978 -0.420533 0.003860 0.416673 21.567446 24.299846 -3.919023 1.370020 15.901283 -5.466536 24.501209 -0.000001 26 S 5.982143 7.366654 7.737854 -0.189241 148.623741 0.38247682E+04 0.14637798E+06 19.307370 17.032387 1.217592 2.032623 0.999295 73.243801 223.488720 0.562676 0.284431 -1.238468 -0.002660 -0.116641 0.157625 0.196107 0.049587 0.291758 -0.240803 -0.130862 0.535091 -0.404010 -0.024469 0.428480 20.760101 17.197226 0.121974 4.318562 20.858305 -5.579884 24.224773 0.000000 27 S 7.661369 9.324056 11.166017 -0.195034 139.976108 0.36296453E+04 0.13724642E+06 18.475002 16.557614 1.250480 2.038251 0.999720 73.314272 223.116114 0.571882 0.283245 -1.238474 0.132476 0.078601 -0.015917 0.154860 0.333086 -0.086950 -0.173135 0.051516 -0.004360 -0.348804 -0.066220 0.415024 19.512695 20.148532 6.159088 -1.809042 19.256500 -3.328617 19.133055 0.000004 28 S 6.176318 11.302575 7.846515 -0.222667 166.516949 0.40855709E+04 0.15951239E+06 21.009929 17.708021 0.825900 1.906479 0.999557 76.421003 238.211381 0.545062 0.287818 -1.230524 -0.070360 -0.078783 -0.098914 0.144711 -0.040625 0.179219 0.291774 -0.402274 0.195461 -0.377515 -0.047153 0.424668 23.483155 16.148107 1.330848 4.847481 30.704758 8.891672 23.596599 0.000003 29 S 5.704085 7.256195 0.182121 -0.206319 155.938224 0.39757778E+04 0.15390338E+06 19.995618 17.416653 1.005192 1.963062 0.999568 74.987058 231.420834 0.553021 0.286114 -1.234506 0.002261 -0.056617 -0.144816 0.155507 -0.217792 -0.082137 0.306635 0.243932 0.381977 -0.420533 0.003860 0.416673 21.567439 24.299837 -3.919021 -1.370019 15.901277 5.466533 24.501202 -0.000000 30 S 1.784857 8.877346 0.085704 -0.189241 148.623672 0.38247657E+04 0.14637786E+06 19.307364 17.032381 1.217593 2.032624 0.999295 73.243783 223.488640 0.562676 0.284431 -1.238468 0.002660 0.116642 0.157625 0.196107 0.049588 -0.291758 0.240803 -0.130862 0.535092 -0.404011 -0.024469 0.428480 20.760095 17.197220 0.121973 -4.318560 20.858298 5.579883 24.224767 -0.000001 31 S 0.105631 6.919944 3.513867 -0.195033 139.975958 0.36296402E+04 0.13724617E+06 18.474984 16.557598 1.250483 2.038252 0.999720 73.314260 223.116003 0.571883 0.283245 -1.238474 -0.132476 -0.078601 -0.015918 0.154859 0.333086 0.086950 0.173135 0.051517 -0.004360 -0.348804 -0.066220 0.415024 19.512676 20.148512 6.159082 1.809041 19.256482 3.328614 19.133035 0.000003 32 S 1.590682 4.941425 0.194365 -0.222667 166.517001 0.40855727E+04 0.15951248E+06 21.009934 17.708026 0.825899 1.906479 0.999557 76.421013 238.211431 0.545062 0.287818 -1.230524 0.070360 0.078784 -0.098914 0.144711 -0.040626 -0.179220 -0.291774 -0.402275 0.195461 -0.377516 -0.047153 0.424668 23.483160 16.148111 1.330847 -4.847482 30.704765 -8.891672 23.596604 0.000003 33 S 1.820585 0.865805 7.834271 -0.206319 155.938194 0.39757767E+04 0.15390333E+06 19.995615 17.416649 1.005193 1.963062 0.999568 74.987056 231.420812 0.553021 0.286114 -1.234506 0.002261 0.056617 -0.144816 0.155507 0.217792 -0.082137 -0.306635 0.243932 0.381978 -0.420533 0.003860 0.416672 21.567435 24.299831 3.919020 -1.370020 15.901276 -5.466533 24.501197 -0.000000 34 S 5.668357 15.488654 7.737854 -0.189241 148.623671 0.38247659E+04 0.14637787E+06 19.307363 17.032381 1.217593 2.032624 0.999295 73.243791 223.488661 0.562676 0.284431 -1.238468 0.002660 -0.116642 0.157625 0.196107 -0.049588 -0.291758 -0.240803 -0.130862 0.535091 -0.404011 -0.024469 0.428480 20.760093 17.197219 -0.121973 -4.318559 20.858298 -5.579882 24.224764 -0.000000 35 S 3.989131 1.202056 11.166017 -0.195033 139.975954 0.36296401E+04 0.13724616E+06 18.474984 16.557598 1.250484 2.038252 0.999720 73.314255 223.115989 0.571883 0.283245 -1.238474 -0.132477 0.078600 -0.015917 0.154859 -0.333086 0.086950 -0.173134 0.051516 -0.004359 -0.348804 -0.066220 0.415024 19.512677 20.148513 -6.159083 1.809041 19.256483 -3.328614 19.133033 0.000003 36 S 5.474182 3.180575 7.846515 -0.222666 166.516963 0.40855712E+04 0.15951241E+06 21.009931 17.708023 0.825900 1.906479 0.999557 76.421003 238.211388 0.545062 0.287818 -1.230524 0.070360 -0.078784 -0.098914 0.144711 0.040625 -0.179220 0.291774 -0.402274 0.195463 -0.377515 -0.047153 0.424668 23.483157 16.148108 -1.330848 -4.847481 30.704761 8.891672 23.596601 0.000003 37 S 5.946415 15.378195 0.182121 -0.206319 155.938156 0.39757754E+04 0.15390326E+06 19.995612 17.416646 1.005194 1.963062 0.999568 74.987044 231.420762 0.553021 0.286114 -1.234506 -0.002261 -0.056618 -0.144816 0.155507 0.217792 0.082137 0.306635 0.243931 0.381977 -0.420533 0.003860 0.416673 21.567431 24.299826 3.919020 1.370020 15.901273 5.466533 24.501194 -0.000000 38 S 2.098643 0.755346 0.085704 -0.189241 148.623647 0.38247649E+04 0.14637782E+06 19.307361 17.032378 1.217594 2.032624 0.999295 73.243784 223.488631 0.562676 0.284431 -1.238468 -0.002660 0.116642 0.157625 0.196107 -0.049588 0.291758 0.240803 -0.130862 0.535093 -0.404011 -0.024469 0.428480 20.760091 17.197216 -0.121973 4.318559 20.858295 5.579883 24.224762 -0.000000 39 S 3.777869 15.041944 3.513867 -0.195033 139.975896 0.36296382E+04 0.13724607E+06 18.474978 16.557593 1.250483 2.038252 0.999720 73.314248 223.115944 0.571883 0.283245 -1.238474 0.132477 -0.078600 -0.015917 0.154860 -0.333086 -0.086950 0.173135 0.051517 -0.004360 -0.348804 -0.066220 0.415024 19.512670 20.148506 -6.159080 -1.809040 19.256476 3.328612 19.133028 0.000003 40 S 2.292818 13.063425 0.194365 -0.222667 166.517077 0.40855753E+04 0.15951261E+06 21.009944 17.708035 0.825898 1.906478 0.999557 76.421011 238.211466 0.545061 0.287819 -1.230524 -0.070360 0.078783 -0.098915 0.144711 0.040626 0.179220 -0.291774 -0.402274 0.195460 -0.377516 -0.047152 0.424668 23.483171 16.148119 -1.330847 4.847484 30.704780 -8.891674 23.596612 0.000003 41 N 2.928159 7.507977 10.025847 -0.467304 47.182798 0.65323040E+03 0.16681858E+05 10.718953 8.349858 0.197657 2.038987 0.998081 31.696017 89.234770 0.599246 0.400242 -1.095484 0.013120 0.015660 0.011111 0.023255 0.040373 -0.039352 0.092990 0.030014 -0.163620 -0.137111 0.055056 0.082055 11.997074 10.174715 -3.271026 4.171151 10.249043 -5.425298 15.567466 -0.000003 42 N 6.836513 12.923726 10.013603 -0.471502 49.007809 0.63816205E+03 0.16186075E+05 11.001917 8.206682 0.387452 2.097484 0.998431 31.600381 88.373422 0.610183 0.395763 -1.099668 -0.033038 0.028073 -0.010627 0.044638 -0.033908 -0.033565 -0.078334 0.072445 -0.247156 -0.138291 0.047422 0.090869 12.887586 7.854264 2.725537 2.714849 16.267522 7.637297 14.540973 -0.000001 43 N 5.064084 8.883844 5.609026 -0.473335 49.886812 0.65455737E+03 0.16722227E+05 11.180470 8.355693 0.325601 2.082414 0.997389 31.649517 89.086300 0.599392 0.399989 -1.095788 -0.001207 -0.016722 -0.015145 0.022593 0.071661 -0.022842 0.097240 0.018281 -0.129631 -0.139757 0.025746 0.114011 13.082991 10.351449 -2.632603 5.337157 9.821841 -5.203183 19.075684 -0.000000 44 N 5.763114 7.371527 11.741459 -0.471128 45.017145 0.62644572E+03 0.15784603E+05 10.278246 8.087177 0.476531 2.130427 0.998533 31.185492 86.373432 0.620889 0.391509 -1.104800 -0.001376 0.005156 -0.000482 0.005358 -0.094038 0.030734 0.039689 0.017956 0.207875 -0.141023 0.059152 0.081870 11.443304 14.766754 6.290576 -1.245579 11.500715 -1.129014 8.062441 -0.000003 45 N 4.838841 8.736023 2.373697 -0.467304 47.182779 0.65323009E+03 0.16681848E+05 10.718948 8.349855 0.197658 2.038987 0.998081 31.696013 89.234741 0.599246 0.400242 -1.095484 -0.013119 -0.015660 0.011110 0.023255 0.040373 0.039352 -0.092990 0.030014 -0.163619 -0.137111 0.055056 0.082055 11.997069 10.174709 -3.271023 -4.171148 10.249038 5.425296 15.567460 -0.000004 46 N 0.930487 3.320274 2.361453 -0.471502 49.007813 0.63816214E+03 0.16186078E+05 11.001916 8.206681 0.387452 2.097484 0.998431 31.600387 88.373433 0.610183 0.395763 -1.099668 0.033038 -0.028074 -0.010627 0.044639 -0.033908 0.033565 0.078334 0.072445 -0.247156 -0.138291 0.047422 0.090869 12.887585 7.854263 2.725537 -2.714849 16.267519 -7.637296 14.540973 -0.000002 47 N 2.702916 7.360156 13.261176 -0.473334 49.886786 0.65455697E+03 0.16722214E+05 11.180466 8.355689 0.325602 2.082414 0.997389 31.649508 89.086263 0.599393 0.399989 -1.095788 0.001207 0.016722 -0.015145 0.022593 0.071661 0.022842 -0.097240 0.018281 -0.129631 -0.139757 0.025746 0.114011 13.082986 10.351445 -2.632602 -5.337154 9.821837 5.203181 19.075675 0.000001 48 N 2.003886 8.872473 4.089309 -0.471128 45.017146 0.62644576E+03 0.15784604E+05 10.278246 8.087177 0.476530 2.130427 0.998533 31.185494 86.373435 0.620889 0.391509 -1.104800 0.001376 -0.005155 -0.000483 0.005358 -0.094038 -0.030734 -0.039689 0.017956 0.207875 -0.141023 0.059152 0.081871 11.443303 14.766753 6.290576 1.245579 11.500715 1.129014 8.062441 -0.000004 49 N 0.955341 15.629977 10.025847 -0.467304 47.182791 0.65323028E+03 0.16681854E+05 10.718951 8.349857 0.197657 2.038987 0.998081 31.696016 89.234759 0.599246 0.400242 -1.095484 -0.013119 0.015660 0.011110 0.023255 -0.040373 0.039352 0.092989 0.030014 -0.163620 -0.137111 0.055056 0.082055 11.997072 10.174712 3.271025 -4.171150 10.249041 -5.425297 15.567463 -0.000003 50 N 4.813987 4.801726 10.013603 -0.471502 49.007815 0.63816216E+03 0.16186079E+05 11.001917 8.206682 0.387452 2.097484 0.998431 31.600387 88.373436 0.610183 0.395763 -1.099668 0.033038 0.028074 -0.010627 0.044639 0.033908 0.033565 -0.078334 0.072445 -0.247156 -0.138291 0.047422 0.090869 12.887586 7.854264 -2.725537 -2.714849 16.267521 7.637297 14.540973 -0.000001 51 N 6.586416 0.761844 5.609026 -0.473335 49.886788 0.65455700E+03 0.16722215E+05 11.180466 8.355690 0.325602 2.082414 0.997389 31.649509 89.086265 0.599393 0.399989 -1.095788 0.001207 -0.016722 -0.015145 0.022593 -0.071661 0.022842 0.097240 0.018281 -0.129631 -0.139757 0.025746 0.114011 13.082986 10.351445 2.632602 -5.337155 9.821838 -5.203181 19.075676 -0.000000 52 N 5.887386 15.493527 11.741459 -0.471128 45.017153 0.62644587E+03 0.15784608E+05 10.278248 8.087178 0.476530 2.130426 0.998533 31.185494 86.373442 0.620889 0.391509 -1.104800 0.001376 0.005155 -0.000483 0.005358 0.094038 -0.030734 0.039689 0.017956 0.207875 -0.141023 0.059152 0.081871 11.443305 14.766756 -6.290577 1.245579 11.500717 -1.129014 8.062442 -0.000003 53 N 6.811659 0.614023 2.373697 -0.467304 47.182788 0.65323023E+03 0.16681852E+05 10.718950 8.349856 0.197657 2.038987 0.998081 31.696016 89.234756 0.599246 0.400242 -1.095484 0.013119 -0.015660 0.011110 0.023255 -0.040373 -0.039352 -0.092990 0.030014 -0.163620 -0.137111 0.055056 0.082055 11.997071 10.174711 3.271024 4.171149 10.249041 5.425297 15.567462 -0.000004 54 N 2.953013 11.442274 2.361453 -0.471502 49.007796 0.63816189E+03 0.16186070E+05 11.001912 8.206679 0.387452 2.097485 0.998431 31.600383 88.373411 0.610183 0.395763 -1.099668 -0.033038 -0.028074 -0.010627 0.044639 0.033908 -0.033565 0.078334 0.072445 -0.247156 -0.138291 0.047422 0.090869 12.887581 7.854261 -2.725536 2.714848 16.267513 -7.637293 14.540968 -0.000002 55 N 1.180584 15.482156 13.261176 -0.473334 49.886780 0.65455687E+03 0.16722211E+05 11.180465 8.355689 0.325601 2.082414 0.997389 31.649506 89.086256 0.599393 0.399989 -1.095788 -0.001207 0.016722 -0.015145 0.022593 -0.071661 -0.022842 -0.097240 0.018281 -0.129631 -0.139757 0.025746 0.114011 13.082985 10.351444 2.632602 5.337154 9.821837 5.203181 19.075674 0.000000 56 N 1.879614 0.750473 4.089309 -0.471128 45.017143 0.62644572E+03 0.15784603E+05 10.278246 8.087177 0.476530 2.130427 0.998533 31.185492 86.373430 0.620889 0.391509 -1.104800 -0.001376 -0.005156 -0.000483 0.005358 0.094038 0.030734 -0.039689 0.017956 0.207875 -0.141023 0.059152 0.081871 11.443303 14.766753 -6.290576 -1.245579 11.500715 1.129014 8.062441 -0.000004 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 0.000010 The total net atomic charge of the unit cell is 0.000004 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= 83464 The rms potential error without charges in kcal/mol is= 5.34612 The rms potential error with partial charges in kcal/mol is= 1.60280 The RRMSE value at monopole order= 0.29981 The rms potential error with partial charges and cloud penetration in kcal/mol is= 1.58709 The RRMSE value at monopole order with cloud penetration is= 0.29687 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 1.56939 The RRMSE value at dipole order= 0.29356 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 1.55351 The RRMSE value at dipole order with cloud penetration= 0.29059 ****************************************************** 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.