34 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 7.452300 0.000000 0.000000 }, { -0.231694 9.773654 0.000000 }, { -2.067118 -4.711801 8.395677 }] Cd 4.607608 -2.173611 4.329651 1.043254 Cd 0.545880 7.235464 4.066026 1.043253 H 5.857830 1.384708 1.020914 0.121407 H 0.120603 7.608576 0.810183 0.109235 H 0.346114 -0.735828 6.593125 0.110973 H 5.936466 4.701795 0.078919 0.119883 H -0.704342 3.677145 7.374763 0.121407 H 5.032885 -2.546723 7.585494 0.109236 H 4.807374 5.797681 1.802552 0.110973 H -0.782978 0.360058 8.316758 0.119885 C 5.941314 -0.963600 2.277747 0.568240 C 6.712720 -0.472440 1.083882 -0.018324 C 6.502472 0.822402 0.607007 -0.086054 C -0.024226 8.487208 0.481072 -0.112023 C 2.975142 -1.145434 6.260656 0.583446 C 2.222598 -0.481073 7.373923 -0.012817 C 0.830463 -0.367772 7.323549 -0.099153 C 4.989907 4.776929 0.049534 -0.095086 C -0.787826 6.025453 6.117930 0.568240 C -1.559232 5.534293 7.311795 -0.018324 C -1.348984 4.239451 7.788670 -0.086052 C 5.177714 -3.425355 7.914605 -0.112021 C 2.178346 6.207287 2.135021 0.583446 C 2.930890 5.542926 1.021754 -0.012817 C 4.323025 5.429625 1.072128 -0.099152 C 0.163581 0.284924 8.346143 -0.095086 O 5.014718 -0.284669 2.753782 -0.510312 O 6.033648 7.670388 2.767215 -0.604938 O 2.464866 -2.133586 5.649451 -0.601760 O 4.121409 -0.716788 5.982759 -0.515975 O 0.138770 5.346522 5.641895 -0.510312 O -0.880160 -2.608535 5.628462 -0.604938 O 2.688622 7.195439 2.746226 -0.601760 O 1.032079 5.778641 2.412918 -0.515975 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 4.607608 -2.173611 4.329651 1.043254 145.932029 0.34856481E+04 0.12546127E+06 21.111786 18.275750 0.936855 2.028282 0.999257 73.885286 193.025314 0.473567 0.359334 -1.213580 -0.010767 -0.008546 -0.013833 0.019501 0.004314 0.034704 -0.008744 -0.134835 -0.156721 -0.082410 -0.011690 0.094100 24.327548 28.145973 -0.027901 -3.320462 13.334705 0.183534 31.501968 0.000005 2 Cd 0.545880 7.235464 4.066026 1.043253 145.932071 0.34856494E+04 0.12546132E+06 21.111791 18.275754 0.936854 2.028282 0.999257 73.885293 193.025348 0.473567 0.359334 -1.213580 0.010767 0.008546 0.013833 0.019501 0.004314 0.034704 -0.008744 -0.134835 -0.156721 -0.082410 -0.011690 0.094100 24.327554 28.145978 -0.027900 -3.320463 13.334708 0.183532 31.501977 0.000005 3 H 5.857830 1.384708 1.020914 0.121407 1.169856 0.87948052E+01 0.87680572E+02 1.777756 1.692029 -1.051552 2.382447 0.997333 3.444199 9.457408 0.503278 1.220733 -0.723307 -0.028719 0.024747 0.016996 0.041546 -0.008841 -0.006507 0.001496 -0.007691 -0.011775 -0.011132 -0.001927 0.013059 1.793406 1.855818 -0.383519 -0.293698 1.893425 0.114309 1.630975 0.000004 4 H 0.120603 7.608576 0.810183 0.109235 1.083462 0.77782078E+01 0.76767005E+02 1.811593 1.678958 -1.255277 2.274825 0.994375 3.855396 11.267088 0.456646 1.359037 -0.689788 0.005234 -0.037662 0.009549 0.039205 -0.004254 -0.007858 -0.002103 -0.009484 -0.024112 -0.013789 0.003347 0.010443 1.889128 1.580096 -0.216176 0.019533 2.416939 -0.423531 1.670350 0.000004 5 H 0.346114 -0.735828 6.593125 0.110973 1.170796 0.83876699E+01 0.83380394E+02 1.830985 1.687508 -1.110923 2.340224 0.996733 3.649852 10.304904 0.483952 1.273155 -0.709358 -0.026781 -0.015152 -0.025781 0.040143 -0.003173 0.005739 0.003204 0.021713 0.009232 -0.013856 0.001075 0.012780 1.908977 1.848155 0.272254 0.396179 1.751685 0.487980 2.127092 0.000004 6 H 5.936466 4.701795 0.078919 0.119883 1.025838 0.72546789E+01 0.69690768E+02 1.698903 1.587590 -0.877772 2.464578 0.998935 3.447678 9.633198 0.489395 1.302835 -0.703839 0.039341 -0.000203 0.003947 0.039539 -0.002386 0.004608 0.008087 0.019143 -0.009624 -0.014865 0.002339 0.012525 1.755204 2.384225 -0.099414 0.024077 1.468732 0.103705 1.412656 0.000005 7 H -0.704342 3.677145 7.374763 0.121407 1.169857 0.87948193E+01 0.87680753E+02 1.777757 1.692031 -1.051554 2.382446 0.997333 3.444201 9.457417 0.503278 1.220733 -0.723307 0.028719 -0.024747 -0.016996 0.041546 -0.008841 -0.006507 0.001496 -0.007691 -0.011775 -0.011132 -0.001927 0.013059 1.793408 1.855821 -0.383520 -0.293699 1.893427 0.114309 1.630977 0.000004 8 H 5.032885 -2.546723 7.585494 0.109236 1.083463 0.77782138E+01 0.76767077E+02 1.811594 1.678958 -1.255277 2.274824 0.994375 3.855397 11.267091 0.456646 1.359036 -0.689788 -0.005234 0.037662 -0.009549 0.039205 -0.004254 -0.007858 -0.002103 -0.009484 -0.024112 -0.013789 0.003347 0.010443 1.889129 1.580096 -0.216176 0.019533 2.416940 -0.423531 1.670350 0.000004 9 H 4.807374 5.797681 1.802552 0.110973 1.170798 0.83876806E+01 0.83380522E+02 1.830985 1.687508 -1.110924 2.340224 0.996733 3.649854 10.304909 0.483952 1.273155 -0.709358 0.026781 0.015152 0.025781 0.040143 -0.003173 0.005739 0.003204 0.021713 0.009232 -0.013856 0.001075 0.012780 1.908978 1.848156 0.272254 0.396179 1.751685 0.487980 2.127093 0.000004 10 H -0.782978 0.360058 8.316758 0.119885 1.025837 0.72546645E+01 0.69690590E+02 1.698900 1.587587 -0.877770 2.464579 0.998935 3.447674 9.633182 0.489396 1.302834 -0.703839 -0.039340 0.000204 -0.003947 0.039539 -0.002386 0.004608 0.008087 0.019143 -0.009624 -0.014865 0.002339 0.012525 1.755201 2.384220 -0.099413 0.024077 1.468730 0.103705 1.412654 0.000005 11 C 5.941314 -0.963600 2.277747 0.568240 23.741923 0.26693766E+03 0.56094335E+04 7.611089 5.781219 -0.004660 2.045170 0.999669 22.810945 63.996109 0.620779 0.469527 -1.022767 -0.035174 -0.047163 0.033322 0.067616 0.037815 0.075681 0.054861 -0.010031 -0.033002 -0.084282 -0.028255 0.112537 8.880033 8.084217 -0.030791 -3.529845 8.332460 -3.236232 10.223423 0.000014 12 C 6.712720 -0.472440 1.083882 -0.018324 36.360947 0.43456713E+03 0.10130676E+05 9.470590 6.892573 0.044898 2.019442 0.999286 27.089967 75.465427 0.640896 0.409956 -1.077325 0.010720 0.010996 -0.043581 0.046208 0.005375 -0.002353 0.000784 0.004845 -0.025998 -0.009275 -0.001082 0.010357 11.412719 9.148606 0.118278 -4.783842 12.215507 -4.779881 12.874045 0.000013 13 C 6.502472 0.822402 0.607007 -0.086054 32.749192 0.41941014E+03 0.97828273E+04 8.931017 6.860218 0.071148 2.002453 0.999651 28.841246 82.882480 0.624040 0.420793 -1.060268 0.013730 -0.012297 -0.017284 0.025269 -0.005546 0.008003 0.020338 0.017426 -0.031233 -0.029741 0.013368 0.016373 10.191001 7.832934 -0.245293 -3.278472 12.024330 -4.279075 10.715738 0.000015 14 C -0.024226 8.487208 0.481072 -0.112023 34.243147 0.45703105E+03 0.10921630E+05 9.294737 7.233170 -0.022744 1.965771 0.999461 29.826831 87.538623 0.597065 0.429282 -1.052101 -0.004276 0.018849 -0.021228 0.028709 0.004000 0.013935 -0.005099 -0.019238 -0.073238 -0.031056 0.008292 0.022764 10.487445 9.187323 -0.774099 -4.023298 11.065150 -3.230935 11.209861 0.000016 15 C 2.975142 -1.145434 6.260656 0.583446 24.143003 0.26078264E+03 0.54502716E+04 7.698400 5.724959 -0.036852 2.040223 0.999567 22.543215 63.150111 0.621827 0.471300 -1.021420 0.024099 -0.036625 -0.039280 0.058865 -0.027166 0.061718 -0.080725 -0.041096 0.020530 -0.086089 -0.034173 0.120262 9.079934 9.651825 -0.112473 -2.524639 7.800360 3.901713 9.787617 0.000015 16 C 2.222598 -0.481073 7.373923 -0.012817 36.605942 0.43200016E+03 0.10048378E+05 9.502196 6.876628 0.062090 2.028739 0.999243 26.867220 74.578192 0.641498 0.410486 -1.077786 -0.019589 0.018872 0.032646 0.042493 0.011131 -0.010081 -0.000563 -0.025255 -0.039579 -0.021282 -0.002631 0.023913 11.473637 12.725479 -2.049796 -2.023879 8.564233 5.585621 13.131198 0.000014 17 C 0.830463 -0.367772 7.323549 -0.099153 33.625172 0.42622898E+03 0.99827172E+04 9.087336 6.919247 0.084227 2.004826 0.999656 29.017417 83.578276 0.620861 0.421217 -1.059929 -0.002909 0.003214 0.027202 0.027545 0.017328 0.021585 -0.003084 -0.003729 -0.026320 -0.030449 0.003327 0.027122 10.424635 12.273171 -1.315945 -1.130527 8.046159 4.577583 10.954575 0.000015 18 C 4.989907 4.776929 0.049534 -0.095086 33.667701 0.42421797E+03 0.99076052E+04 9.061327 6.878211 0.223166 2.051642 0.999755 28.693173 82.086592 0.627095 0.418209 -1.063574 -0.025514 0.012696 0.005846 0.029092 0.005571 0.010466 -0.009428 0.016974 -0.054205 -0.025269 0.004421 0.020847 10.443550 10.859053 -1.244691 -0.687104 8.600196 5.182389 11.871403 0.000019 19 C -0.787826 6.025453 6.117930 0.568240 23.741927 0.26693771E+03 0.56094350E+04 7.611091 5.781220 -0.004661 2.045169 0.999669 22.810950 63.996136 0.620778 0.469527 -1.022766 0.035174 0.047163 -0.033322 0.067616 0.037815 0.075681 0.054861 -0.010031 -0.033002 -0.084282 -0.028255 0.112538 8.880035 8.084219 -0.030791 -3.529846 8.332462 -3.236232 10.223425 0.000014 20 C -1.559232 5.534293 7.311795 -0.018324 36.360971 0.43456747E+03 0.10130686E+05 9.470595 6.892576 0.044897 2.019441 0.999286 27.089977 75.465462 0.640896 0.409956 -1.077325 -0.010720 -0.010996 0.043581 0.046208 0.005375 -0.002353 0.000784 0.004846 -0.025998 -0.009275 -0.001082 0.010357 11.412725 9.148610 0.118278 -4.783845 12.215512 -4.779883 12.874052 0.000013 21 C -1.348984 4.239451 7.788670 -0.086052 32.749134 0.41940923E+03 0.97828004E+04 8.931005 6.860209 0.071150 2.002454 0.999651 28.841216 82.882360 0.624041 0.420793 -1.060268 -0.013730 0.012297 0.017284 0.025269 -0.005546 0.008003 0.020338 0.017425 -0.031234 -0.029741 0.013368 0.016373 10.190987 7.832925 -0.245295 -3.278467 12.024312 -4.279066 10.715722 0.000015 22 C 5.177714 -3.425355 7.914605 -0.112021 34.243113 0.45703046E+03 0.10921611E+05 9.294729 7.233164 -0.022742 1.965772 0.999461 29.826814 87.538546 0.597065 0.429282 -1.052101 0.004276 -0.018849 0.021228 0.028709 0.004000 0.013935 -0.005099 -0.019238 -0.073238 -0.031056 0.008292 0.022764 10.487435 9.187315 -0.774098 -4.023293 11.065141 -3.230932 11.209850 0.000017 23 C 2.178346 6.207287 2.135021 0.583446 24.142999 0.26078259E+03 0.54502702E+04 7.698399 5.724958 -0.036852 2.040223 0.999567 22.543212 63.150102 0.621827 0.471300 -1.021420 -0.024099 0.036625 0.039280 0.058865 -0.027166 0.061718 -0.080725 -0.041096 0.020530 -0.086089 -0.034173 0.120262 9.079933 9.651825 -0.112473 -2.524639 7.800359 3.901712 9.787616 0.000015 24 C 2.930890 5.542926 1.021754 -0.012817 36.605945 0.43200020E+03 0.10048380E+05 9.502197 6.876628 0.062090 2.028739 0.999243 26.867221 74.578195 0.641498 0.410486 -1.077786 0.019588 -0.018872 -0.032646 0.042493 0.011131 -0.010081 -0.000563 -0.025255 -0.039579 -0.021282 -0.002631 0.023913 11.473638 12.725480 -2.049797 -2.023880 8.564234 5.585622 13.131199 0.000015 25 C 4.323025 5.429625 1.072128 -0.099152 33.625155 0.42622870E+03 0.99827087E+04 9.087332 6.919244 0.084228 2.004826 0.999656 29.017409 83.578240 0.620861 0.421217 -1.059929 0.002909 -0.003214 -0.027202 0.027545 0.017328 0.021585 -0.003084 -0.003729 -0.026320 -0.030449 0.003327 0.027122 10.424631 12.273165 -1.315944 -1.130527 8.046156 4.577581 10.954571 0.000015 26 C 0.163581 0.284924 8.346143 -0.095086 33.667690 0.42421783E+03 0.99076008E+04 9.061325 6.878210 0.223168 2.051642 0.999755 28.693166 82.086561 0.627095 0.418209 -1.063574 0.025514 -0.012696 -0.005846 0.029092 0.005571 0.010466 -0.009428 0.016973 -0.054205 -0.025269 0.004422 0.020847 10.443548 10.859049 -1.244691 -0.687104 8.600194 5.182388 11.871400 0.000019 27 O 5.014718 -0.284669 2.753782 -0.510312 25.758005 0.39915335E+03 0.88940002E+04 6.742363 6.064907 0.784207 2.310050 0.999093 26.322724 66.298475 0.795443 0.345573 -1.151572 -0.003445 0.005332 -0.017131 0.018270 0.004079 0.011032 0.068609 0.072877 -0.047475 -0.091223 0.034659 0.056564 7.029445 8.100012 -1.307678 -2.360434 6.292113 0.090748 6.696210 0.000005 28 O 6.033648 7.670388 2.767215 -0.604938 40.882200 0.65887461E+03 0.16623575E+05 9.376213 7.910373 0.234146 2.107636 0.996837 28.741084 76.768545 0.681651 0.356141 -1.144120 -0.019109 0.010561 -0.053218 0.057522 -0.004488 0.038685 -0.017088 -0.083150 -0.022842 -0.064541 0.010905 0.053636 10.556766 9.286429 -0.868353 0.215231 11.174992 -4.124700 11.208877 0.000006 29 O 2.464866 -2.133586 5.649451 -0.601760 38.832387 0.60101940E+03 0.14843343E+05 9.065414 7.568082 0.383721 2.150926 0.997691 28.718462 76.293794 0.693982 0.357367 -1.141297 -0.001292 -0.000410 0.051034 0.051052 0.017892 0.043683 -0.000197 -0.098275 -0.014044 -0.076070 0.020166 0.055903 10.152307 9.872391 2.625292 2.025475 9.731525 4.350887 10.853005 0.000009 30 O 4.121409 -0.716788 5.982759 -0.515975 28.907478 0.43466721E+03 0.98999370E+04 7.378661 6.375389 0.703817 2.288379 0.998756 26.503366 67.623074 0.766907 0.350661 -1.146674 -0.007554 0.010421 0.003929 0.013457 -0.002382 -0.009325 -0.057516 0.081386 -0.036241 -0.082447 0.032981 0.049466 8.023921 11.042426 0.683514 -2.174968 5.955571 0.632579 7.073767 0.000012 31 O 0.138770 5.346522 5.641895 -0.510312 25.758033 0.39915390E+03 0.88940158E+04 6.742369 6.064912 0.784206 2.310050 0.999093 26.322734 66.298520 0.795442 0.345573 -1.151571 0.003445 -0.005332 0.017131 0.018269 0.004079 0.011032 0.068610 0.072877 -0.047475 -0.091223 0.034659 0.056564 7.029451 8.100019 -1.307679 -2.360436 6.292119 0.090748 6.696216 0.000005 32 O -0.880160 -2.608535 5.628462 -0.604938 40.882206 0.65887473E+03 0.16623579E+05 9.376214 7.910374 0.234146 2.107636 0.996837 28.741087 76.768555 0.681651 0.356141 -1.144120 0.019109 -0.010561 0.053218 0.057522 -0.004488 0.038685 -0.017088 -0.083150 -0.022842 -0.064541 0.010905 0.053635 10.556767 9.286430 -0.868354 0.215231 11.174993 -4.124700 11.208877 0.000006 33 O 2.688622 7.195439 2.746226 -0.601760 38.832385 0.60101938E+03 0.14843343E+05 9.065413 7.568082 0.383721 2.150926 0.997691 28.718462 76.293793 0.693982 0.357367 -1.141297 0.001292 0.000410 -0.051034 0.051052 0.017892 0.043683 -0.000197 -0.098275 -0.014044 -0.076070 0.020166 0.055903 10.152307 9.872391 2.625292 2.025475 9.731525 4.350887 10.853005 0.000009 34 O 1.032079 5.778641 2.412918 -0.515975 28.907472 0.43466710E+03 0.98999339E+04 7.378660 6.375388 0.703817 2.288379 0.998756 26.503363 67.623063 0.766907 0.350661 -1.146674 0.007554 -0.010421 -0.003929 0.013457 -0.002382 -0.009325 -0.057516 0.081386 -0.036241 -0.082447 0.032981 0.049466 8.023920 11.042425 0.683514 -2.174967 5.955571 0.632579 7.073766 0.000012 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 0.000352 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= 25551 The rms potential error without charges in kcal/mol is= 5.10527 The rms potential error with partial charges in kcal/mol is= 0.45020 The RRMSE value at monopole order= 0.08818 The rms potential error with partial charges and cloud penetration in kcal/mol is= 0.43060 The RRMSE value at monopole order with cloud penetration is= 0.08434 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.47422 The RRMSE value at dipole order= 0.09289 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.47230 The RRMSE value at dipole order with cloud penetration= 0.09251 ****************************************************** 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.