216 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 12.181000 0.000000 0.000000 }, { 0.000000 15.354000 0.000000 }, { 0.000000 0.000000 18.785000 }] Cd 8.441677 12.039686 3.457004 0.820562 Cd 9.829823 3.314314 12.849504 0.820562 Cd 3.739323 4.362686 5.935496 0.820562 Cd 2.351177 10.991314 15.327996 0.820562 Cd 3.739323 3.314314 15.327996 0.820562 Cd 2.351177 12.039686 5.935496 0.820562 Cd 8.441677 10.991314 12.849504 0.820562 Cd 9.829823 4.362686 3.457004 0.820562 H 6.306104 10.832247 5.515276 0.092591 H 5.123329 8.937563 6.061920 0.129158 H 7.341489 6.904694 3.430141 0.139754 H 8.452396 8.848510 2.953002 0.102136 H 6.130697 13.571401 1.786454 0.090255 H 4.722574 13.407113 -0.005635 0.128991 H 6.632555 10.082972 17.699227 0.134001 H 8.050423 10.393123 0.676260 0.092934 H 11.965396 4.521753 14.907776 0.092591 H 0.967171 6.416437 15.454420 0.129158 H 10.930011 8.449306 12.822641 0.139754 H 9.819104 6.505490 12.345502 0.102136 H 12.140803 1.782599 11.178953 0.090255 H 1.367926 1.946887 9.386864 0.128991 H 11.638946 5.271028 8.306727 0.134001 H 10.221077 4.960877 10.068760 0.092934 H 5.874896 3.155247 3.877224 0.092591 H 7.057671 1.260563 3.330581 0.129158 H 4.839511 14.581694 5.962359 0.139754 H 3.728604 1.171510 6.439498 0.102136 H 6.050303 5.894401 7.606046 0.090255 H 7.458426 5.730113 9.398136 0.128991 H 5.548446 2.405972 10.478273 0.134001 H 4.130577 2.716123 8.716240 0.092934 H 0.215604 12.198753 13.269724 0.092591 H 11.213829 14.093437 12.723080 0.129158 H 1.250989 0.772306 15.354859 0.139754 H 2.361896 14.182490 15.831998 0.102136 H 0.040197 9.459599 16.998547 0.090255 H 10.813074 9.623887 0.005635 0.128991 H 0.542055 12.948028 1.085773 0.134001 H 1.959923 12.637877 18.108740 0.092934 H 5.874896 4.521753 13.269724 0.092591 H 7.057671 6.416437 12.723080 0.129158 H 4.839511 8.449306 15.354859 0.139754 H 3.728604 6.505490 15.831998 0.102136 H 6.050303 1.782599 16.998547 0.090255 H 7.458426 1.946887 0.005635 0.128991 H 5.548446 5.271028 1.085773 0.134001 H 4.130577 4.960877 18.108740 0.092934 H 0.215604 10.832247 3.877224 0.092591 H 11.213829 8.937563 3.330581 0.129158 H 1.250989 6.904694 5.962359 0.139754 H 2.361896 8.848510 6.439498 0.102136 H 0.040197 13.571401 7.606046 0.090255 H 10.813074 13.407113 9.398136 0.128991 H 0.542055 10.082972 10.478273 0.134001 H 1.959923 10.393123 8.716240 0.092934 H 6.306104 12.198753 14.907776 0.092591 H 5.123329 14.093437 15.454420 0.129158 H 7.341489 0.772306 12.822641 0.139754 H 8.452396 14.182490 12.345502 0.102136 H 6.130697 9.459599 11.178953 0.090255 H 4.722574 9.623887 9.386864 0.128991 H 6.632555 12.948028 8.306727 0.134001 H 8.050423 12.637877 10.068760 0.092934 H 11.965396 3.155247 5.515276 0.092591 H 0.967171 1.260563 6.061920 0.129158 H 10.930011 14.581694 3.430141 0.139754 H 9.819104 1.171510 2.953002 0.102136 H 12.140803 5.894401 1.786454 0.090255 H 1.367926 5.730113 -0.005635 0.128991 H 11.638946 2.405972 17.699227 0.134001 H 10.221077 2.716123 0.676260 0.092934 C 6.509526 10.035374 5.079464 0.082365 C 5.790847 8.900714 5.413837 -0.160032 C 6.079537 7.723062 4.777026 0.034664 C 7.103959 7.696960 3.854682 -0.138883 C 7.765388 8.866935 3.578543 0.085133 C 5.303607 6.476317 5.124548 0.550322 C 6.230582 12.857440 1.200361 0.089138 C 5.374257 12.757639 0.129616 -0.159425 C 5.477796 11.705890 18.048628 0.038075 C 6.509526 10.806145 18.272170 -0.153792 C 7.345143 10.987322 0.556036 0.075389 C 4.460682 11.478650 16.976004 0.554148 C 11.761974 5.318626 14.471964 0.082365 C 0.299653 6.453286 14.806337 -0.160032 C 0.010963 7.630938 14.169526 0.034664 C 11.167541 7.657040 13.247182 -0.138883 C 10.506113 6.487065 12.971043 0.085133 C 0.786893 8.877683 14.517048 0.550322 C 12.040919 2.496560 10.592862 0.089137 C 0.716243 2.596361 9.522117 -0.159425 C 0.612704 3.648110 8.656128 0.038075 C 11.761974 4.547855 8.879670 -0.153792 C 10.926357 4.366678 9.948536 0.075389 C 1.629818 3.875350 7.583505 0.554148 C 5.671474 2.358374 4.313036 0.082365 C 6.390153 1.223714 3.978663 -0.160032 C 6.101463 0.046062 4.615475 0.034664 C 5.077041 0.019960 5.537818 -0.138883 C 4.415613 1.189935 5.813958 0.085133 C 6.877393 14.153317 4.267952 0.550322 C 5.950419 5.180440 8.192138 0.089137 C 6.806743 5.080639 9.262883 -0.159425 C 6.703204 4.028890 10.128872 0.038075 C 5.671474 3.129145 9.905331 -0.153792 C 4.835857 3.310322 8.836464 0.075389 C 7.720318 3.801650 11.201496 0.554148 C 0.419026 12.995626 13.705536 0.082365 C 11.881347 14.130286 13.371163 -0.160032 C -0.010963 15.307938 14.007975 0.034664 C 1.013459 -0.019960 14.930318 -0.138883 C 1.674888 14.164065 15.206457 0.085133 C 11.394107 1.200683 13.660452 0.550322 C 0.140082 10.173560 17.584639 0.089137 C 11.464757 10.273361 18.655383 -0.159425 C 11.568296 11.325110 0.736372 0.038075 C 0.419026 12.224855 0.512831 -0.153792 C 1.254643 12.043678 18.228964 0.075389 C 10.551182 11.552350 1.808996 0.554148 C 5.671474 5.318626 13.705536 0.082365 C 6.390153 6.453286 13.371163 -0.160032 C 6.101463 7.630938 14.007975 0.034664 C 5.077041 7.657040 14.930318 -0.138883 C 4.415613 6.487065 15.206457 0.085133 C 6.877393 8.877683 13.660452 0.550323 C 5.950419 2.496560 17.584639 0.089138 C 6.806743 2.596361 18.655383 -0.159425 C 6.703204 3.648110 0.736372 0.038075 C 5.671474 4.547855 0.512831 -0.153792 C 4.835857 4.366678 18.228964 0.075389 C 7.720318 3.875350 1.808996 0.554148 C 0.419026 10.035374 4.313036 0.082365 C 11.881347 8.900714 3.978663 -0.160032 C -0.010963 7.723062 4.615475 0.034664 C 1.013459 7.696960 5.537818 -0.138883 C 1.674888 8.866935 5.813958 0.085133 C 11.394107 6.476317 4.267952 0.550323 C 0.140082 12.857440 8.192138 0.089137 C 11.464757 12.757639 9.262883 -0.159425 C 11.568296 11.705890 10.128872 0.038075 C 0.419026 10.806145 9.905331 -0.153792 C 1.254643 10.987322 8.836464 0.075389 C 10.551182 11.478650 11.201496 0.554148 C 6.509526 12.995626 14.471964 0.082365 C 5.790847 14.130286 14.806337 -0.160032 C 6.079537 15.307938 14.169526 0.034664 C 7.103959 -0.019960 13.247182 -0.138883 C 7.765388 14.164065 12.971043 0.085133 C 5.303607 1.200683 14.517048 0.550323 C 6.230582 10.173560 10.592862 0.089137 C 5.374257 10.273361 9.522117 -0.159425 C 5.477796 11.325110 8.656128 0.038075 C 6.509526 12.224855 8.879670 -0.153792 C 7.345143 12.043678 9.948536 0.075389 C 4.460682 11.552350 7.583505 0.554148 C 11.761974 2.358374 5.079464 0.082365 C 0.299653 1.223714 5.413837 -0.160032 C 0.010963 0.046062 4.777026 0.034664 C 11.167541 0.019960 3.854682 -0.138883 C 10.506113 1.189935 3.578543 0.085133 C 0.786893 14.153317 5.124548 0.550323 C 12.040919 5.180440 1.200361 0.089137 C 0.716243 5.080639 0.129616 -0.159425 C 0.612704 4.028890 18.048628 0.038075 C 11.761974 3.129145 18.272170 -0.153792 C 10.926357 3.310322 0.556036 0.075389 C 1.629818 3.801650 16.976004 0.554148 N 7.471825 10.043051 4.168392 -0.227793 N 7.194099 11.976120 1.427660 -0.215404 N 10.799675 5.310949 13.560892 -0.227793 N 11.077401 3.377880 10.820160 -0.215404 N 4.709175 2.366051 5.224109 -0.227793 N 4.986901 4.299120 7.964840 -0.215404 N 1.381325 12.987949 14.616608 -0.227793 N 1.103599 11.054880 17.357340 -0.215404 N 4.709175 5.310949 14.616608 -0.227793 N 4.986901 3.377880 17.357340 -0.215404 N 1.381325 10.043051 5.224109 -0.227793 N 1.103599 11.976120 7.964840 -0.215404 N 7.471825 12.987949 13.560892 -0.227793 N 7.194099 11.054880 10.820160 -0.215404 N 10.799675 2.366051 4.168392 -0.227793 N 11.077401 4.299120 1.427660 -0.215404 O 5.768922 5.357011 4.835259 -0.564036 O 4.212190 6.628322 5.735060 -0.535421 O 4.268222 10.305605 16.579641 -0.531318 O 3.800472 12.458236 16.592790 -0.553511 O 0.321578 9.996989 14.227759 -0.564036 O 1.878310 8.725678 15.127560 -0.535421 O 1.822278 5.048395 7.187141 -0.531318 O 2.290028 2.895764 7.200290 -0.553511 O 6.412078 13.034011 4.557241 -0.564036 O 7.968810 14.305322 3.657440 -0.535421 O 7.912778 2.628605 11.597859 -0.531318 O 8.380528 4.781236 11.584710 -0.553511 O 11.859422 2.319989 13.949741 -0.564036 O 10.302690 1.048678 13.049940 -0.535421 O 10.358722 12.725395 2.205359 -0.531318 O 9.890972 10.572764 2.192209 -0.553511 O 6.412078 9.996989 13.949741 -0.564036 O 7.968810 8.725678 13.049940 -0.535421 O 7.912778 5.048395 2.205359 -0.531318 O 8.380528 2.895764 2.192209 -0.553511 O 11.859422 5.357011 4.557241 -0.564036 O 10.302690 6.628322 3.657440 -0.535421 O 10.358722 10.305605 11.597859 -0.531318 O 9.890972 12.458236 11.584710 -0.553511 O 5.768922 2.319989 14.227759 -0.564036 O 4.212190 1.048678 15.127560 -0.535421 O 4.268222 12.725395 7.187141 -0.531318 O 3.800472 10.572764 7.200290 -0.553511 O 0.321578 13.034011 4.835259 -0.564036 O 1.878310 14.305322 5.735060 -0.535421 O 1.822278 2.628605 16.579641 -0.531318 O 2.290028 4.781236 16.592790 -0.553511 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 8.441677 12.039686 3.457004 0.820562 154.267241 0.41410204E+04 0.15595581E+06 21.851490 19.887673 1.149139 2.043011 0.998303 80.536622 216.783572 0.454067 0.358172 -1.211875 0.080492 0.074153 0.048914 0.119876 -0.037307 0.043079 0.051606 0.100334 0.093896 -0.107223 0.030382 0.076841 24.086912 26.794177 -2.376338 -3.927211 24.320936 1.182047 21.145622 0.000001 2 Cd 9.829823 3.314314 12.849504 0.820562 154.267258 0.41410206E+04 0.15595581E+06 21.851492 19.887674 1.149139 2.043011 0.998303 80.536623 216.783579 0.454067 0.358172 -1.211875 -0.080492 -0.074153 0.048914 0.119876 -0.037307 -0.043079 -0.051605 0.100334 0.093896 -0.107223 0.030382 0.076841 24.086915 26.794183 -2.376339 3.927212 24.320940 -1.182049 21.145622 0.000001 3 Cd 3.739323 4.362686 5.935496 0.820562 154.267253 0.41410202E+04 0.15595579E+06 21.851491 19.887673 1.149139 2.043011 0.998303 80.536622 216.783572 0.454067 0.358172 -1.211875 -0.080492 0.074153 -0.048914 0.119876 0.037307 0.043079 -0.051605 0.100334 0.093896 -0.107223 0.030382 0.076841 24.086915 26.794182 2.376339 -3.927213 24.320943 -1.182050 21.145620 0.000001 4 Cd 2.351177 10.991314 15.327996 0.820562 154.267261 0.41410209E+04 0.15595583E+06 21.851492 19.887675 1.149139 2.043011 0.998303 80.536625 216.783586 0.454067 0.358172 -1.211875 0.080492 -0.074153 -0.048914 0.119876 0.037307 -0.043079 0.051605 0.100334 0.093896 -0.107223 0.030382 0.076841 24.086915 26.794183 2.376341 3.927213 24.320940 1.182048 21.145622 0.000001 5 Cd 3.739323 3.314314 15.327996 0.820562 154.267262 0.41410206E+04 0.15595581E+06 21.851492 19.887674 1.149139 2.043011 0.998303 80.536624 216.783580 0.454067 0.358172 -1.211875 -0.080492 -0.074153 -0.048914 0.119876 -0.037307 0.043079 0.051605 0.100334 0.093896 -0.107223 0.030382 0.076841 24.086916 26.794183 -2.376340 -3.927213 24.320941 1.182049 21.145622 0.000001 6 Cd 2.351177 12.039686 5.935496 0.820562 154.267238 0.41410200E+04 0.15595579E+06 21.851490 19.887672 1.149139 2.043011 0.998303 80.536621 216.783567 0.454067 0.358172 -1.211875 0.080492 0.074153 -0.048914 0.119876 -0.037307 -0.043079 -0.051606 0.100334 0.093896 -0.107223 0.030382 0.076841 24.086912 26.794179 -2.376339 3.927212 24.320940 -1.182049 21.145618 0.000001 7 Cd 8.441677 10.991314 12.849504 0.820562 154.267244 0.41410205E+04 0.15595581E+06 21.851491 19.887674 1.149139 2.043011 0.998303 80.536622 216.783575 0.454067 0.358172 -1.211875 0.080492 -0.074153 0.048914 0.119876 0.037307 0.043079 -0.051605 0.100334 0.093896 -0.107223 0.030382 0.076841 24.086913 26.794181 2.376339 -3.927212 24.320938 -1.182048 21.145621 0.000001 8 Cd 9.829823 4.362686 3.457004 0.820562 154.267246 0.41410203E+04 0.15595580E+06 21.851491 19.887673 1.149139 2.043011 0.998303 80.536622 216.783571 0.454067 0.358172 -1.211875 -0.080492 0.074153 0.048914 0.119876 0.037307 -0.043079 0.051605 0.100334 0.093896 -0.107223 0.030382 0.076841 24.086913 26.794178 2.376337 3.927211 24.320937 1.182048 21.145623 0.000001 9 H 6.306104 10.832247 5.515276 0.092591 1.153341 0.80986261E+01 0.80799582E+02 1.899267 1.721122 -1.277108 2.268838 0.993683 3.880744 11.430192 0.447574 1.371650 -0.687690 -0.014738 0.039565 0.019825 0.046643 -0.001162 -0.008263 0.009207 -0.007704 -0.006182 -0.012788 -0.000661 0.013449 1.999135 1.558278 -0.212863 -0.243625 2.601059 0.473037 1.838068 0.000000 10 H 5.123329 8.937563 6.061920 0.129158 1.060425 0.75616050E+01 0.73844834E+02 1.757688 1.635499 -1.381104 2.225931 0.994688 3.724886 10.705030 0.472805 1.326532 -0.696412 -0.027498 -0.001504 0.023402 0.036140 0.002012 -0.007487 -0.001883 0.002268 0.005491 -0.006520 -0.002704 0.009223 1.818995 1.966692 -0.070993 -0.541060 1.615912 0.141902 1.874380 0.000000 11 H 7.341489 6.904694 3.430141 0.139754 0.996770 0.67817949E+01 0.64844209E+02 1.729678 1.580452 -1.392303 2.233607 0.993434 3.685554 10.690648 0.463800 1.381176 -0.685245 0.012408 -0.030649 -0.016307 0.036868 -0.000104 -0.010616 0.002649 0.003040 -0.005282 -0.010885 -0.000514 0.011400 1.810223 1.519050 -0.195788 -0.189540 2.309497 0.438091 1.602122 0.000001 12 H 8.452396 8.848510 2.953002 0.102136 1.207611 0.83855028E+01 0.83562011E+02 1.894320 1.705507 -1.164079 2.328647 0.995553 3.645478 10.389546 0.472517 1.300796 -0.703799 0.036086 -0.008805 -0.031303 0.048576 -0.001309 -0.013462 0.010977 -0.006476 0.006076 -0.017005 -0.001503 0.018508 2.006256 2.347067 0.118017 -0.645417 1.675753 -0.164337 1.995949 0.000001 13 H 6.130697 13.571401 1.786454 0.090255 1.167620 0.81983019E+01 0.80535658E+02 1.789124 1.638834 -0.995698 2.397151 0.997509 3.535150 9.724038 0.507533 1.228507 -0.720146 -0.007792 0.037622 0.025725 0.046237 -0.013588 0.004300 0.008761 -0.010300 -0.014338 -0.017939 -0.000094 0.018034 1.860863 1.403942 -0.043899 0.054699 2.060383 0.665763 2.118263 -0.000000 14 H 4.722574 13.407113 -0.005635 0.128991 1.058610 0.76537850E+01 0.73103752E+02 1.615748 1.543153 -0.936024 2.442457 0.998993 3.158185 8.266015 0.549629 1.166737 -0.737498 -0.024335 0.027868 -0.005421 0.037393 -0.012314 0.002563 0.006451 -0.008761 -0.020364 -0.014403 -0.002697 0.017100 1.629828 1.772670 -0.345738 0.186738 1.671387 -0.068725 1.445425 -0.000001 15 H 6.632555 10.082972 17.699227 0.134001 1.045579 0.75270159E+01 0.71908838E+02 1.631528 1.553076 -0.897092 2.467232 0.999233 3.172717 8.425097 0.533523 1.201693 -0.728863 0.004675 -0.030960 -0.023355 0.039062 -0.012197 0.002591 0.009770 -0.011248 -0.002306 -0.016856 0.000067 0.016789 1.647317 1.394601 -0.082211 0.035962 1.781453 0.414143 1.765897 -0.000001 16 H 8.050423 10.393123 0.676260 0.092934 1.192361 0.84034468E+01 0.82907740E+02 1.802923 1.650937 -0.955950 2.413170 0.998249 3.515915 9.633138 0.510427 1.216284 -0.723296 0.032398 -0.030795 0.001331 0.044718 -0.011860 0.000984 0.010848 -0.015865 -0.011435 -0.016059 -0.003791 0.019850 1.882914 2.310703 -0.537099 0.296556 1.764541 -0.154112 1.573498 -0.000000 17 H 11.965396 4.521753 14.907776 0.092591 1.153341 0.80986261E+01 0.80799582E+02 1.899267 1.721122 -1.277108 2.268838 0.993683 3.880744 11.430192 0.447574 1.371650 -0.687690 0.014738 -0.039565 0.019825 0.046643 -0.001162 0.008263 -0.009207 -0.007704 -0.006182 -0.012788 -0.000661 0.013449 1.999135 1.558278 -0.212863 0.243625 2.601059 -0.473037 1.838068 0.000000 18 H 0.967171 6.416437 15.454420 0.129158 1.060425 0.75616050E+01 0.73844834E+02 1.757688 1.635499 -1.381104 2.225931 0.994688 3.724886 10.705030 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0.84034510E+01 0.82907789E+02 1.802923 1.650937 -0.955950 2.413170 0.998249 3.515916 9.633140 0.510427 1.216283 -0.723296 -0.032398 -0.030795 -0.001331 0.044718 0.011860 0.000984 -0.010848 -0.015865 -0.011435 -0.016059 -0.003791 0.019850 1.882914 2.310703 0.537099 0.296556 1.764541 0.154112 1.573498 -0.000000 33 H 0.215604 12.198753 13.269724 0.092591 1.153341 0.80986261E+01 0.80799582E+02 1.899267 1.721122 -1.277108 2.268838 0.993683 3.880744 11.430192 0.447574 1.371650 -0.687690 -0.014738 -0.039565 -0.019825 0.046643 0.001162 0.008263 0.009207 -0.007704 -0.006182 -0.012788 -0.000661 0.013449 1.999135 1.558278 0.212863 0.243625 2.601059 0.473037 1.838068 0.000000 34 H 11.213829 14.093437 12.723080 0.129158 1.060425 0.75616042E+01 0.73844826E+02 1.757688 1.635499 -1.381104 2.225931 0.994688 3.724886 10.705031 0.472805 1.326532 -0.696412 -0.027498 0.001504 -0.023402 0.036140 -0.002012 0.007486 -0.001883 0.002268 0.005491 -0.006520 -0.002704 0.009223 1.818995 1.966692 0.070993 0.541060 1.615912 0.141902 1.874380 0.000000 35 H 1.250989 0.772306 15.354859 0.139754 0.996770 0.67817942E+01 0.64844203E+02 1.729678 1.580452 -1.392303 2.233607 0.993434 3.685554 10.690649 0.463800 1.381177 -0.685245 0.012408 0.030649 0.016307 0.036868 0.000104 0.010615 0.002649 0.003040 -0.005282 -0.010885 -0.000514 0.011400 1.810223 1.519051 0.195788 0.189540 2.309497 0.438091 1.602122 0.000001 36 H 2.361896 14.182490 15.831998 0.102136 1.207611 0.83855024E+01 0.83562007E+02 1.894320 1.705507 -1.164079 2.328646 0.995553 3.645478 10.389547 0.472517 1.300796 -0.703799 0.036086 0.008805 0.031303 0.048576 0.001309 0.013462 0.010977 -0.006476 0.006076 -0.017005 -0.001503 0.018508 2.006257 2.347068 -0.118018 0.645417 1.675753 -0.164337 1.995949 0.000001 37 H 0.040197 9.459599 16.998547 0.090255 1.167620 0.81982975E+01 0.80535605E+02 1.789124 1.638834 -0.995698 2.397151 0.997509 3.535150 9.724038 0.507533 1.228507 -0.720146 -0.007792 -0.037622 -0.025725 0.046237 0.013588 -0.004300 0.008761 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0.64844249E+02 1.729679 1.580452 -1.392303 2.233607 0.993434 3.685555 10.690651 0.463800 1.381176 -0.685245 -0.012408 0.030649 0.016307 0.036868 -0.000104 -0.010616 0.002649 0.003040 -0.005282 -0.010885 -0.000514 0.011400 1.810223 1.519051 -0.195788 -0.189540 2.309498 0.438091 1.602122 0.000001 44 H 3.728604 6.505490 15.831998 0.102136 1.207611 0.83855081E+01 0.83562077E+02 1.894321 1.705508 -1.164079 2.328647 0.995553 3.645478 10.389547 0.472517 1.300796 -0.703799 -0.036086 0.008805 0.031303 0.048576 -0.001309 -0.013462 0.010977 -0.006476 0.006076 -0.017005 -0.001503 0.018508 2.006257 2.347069 0.118018 -0.645418 1.675754 -0.164338 1.995950 0.000001 45 H 6.050303 1.782599 16.998547 0.090255 1.167620 0.81982967E+01 0.80535595E+02 1.789124 1.638834 -0.995698 2.397151 0.997509 3.535150 9.724038 0.507533 1.228507 -0.720146 0.007792 -0.037622 -0.025725 0.046237 -0.013588 0.004300 0.008761 -0.010300 -0.014338 -0.017939 -0.000094 0.018034 1.860862 1.403942 -0.043899 0.054699 2.060383 0.665763 2.118262 -0.000000 46 H 7.458426 1.946887 0.005635 0.128991 1.058610 0.76537811E+01 0.73103706E+02 1.615748 1.543153 -0.936023 2.442457 0.998993 3.158184 8.266012 0.549629 1.166737 -0.737498 0.024335 -0.027868 0.005421 0.037393 -0.012314 0.002563 0.006451 -0.008761 -0.020364 -0.014403 -0.002697 0.017100 1.629827 1.772670 -0.345738 0.186739 1.671387 -0.068725 1.445425 -0.000001 47 H 5.548446 5.271028 1.085773 0.134001 1.045578 0.75270097E+01 0.71908763E+02 1.631527 1.553075 -0.897092 2.467232 0.999233 3.172717 8.425096 0.533523 1.201693 -0.728863 -0.004675 0.030960 0.023355 0.039062 -0.012197 0.002591 0.009770 -0.011248 -0.002306 -0.016856 0.000067 0.016789 1.647316 1.394601 -0.082210 0.035963 1.781453 0.414143 1.765896 -0.000001 48 H 4.130577 4.960877 18.108740 0.092934 1.192361 0.84034478E+01 0.82907753E+02 1.802923 1.650937 -0.955950 2.413170 0.998249 3.515915 9.633138 0.510427 1.216284 -0.723296 -0.032398 0.030795 -0.001331 0.044718 -0.011860 0.000984 0.010848 -0.015865 -0.011435 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8.161299 6.885596 0.464631 2.203651 0.996646 27.239191 70.973665 0.723981 0.359111 -1.138446 -0.006734 0.012247 0.007931 0.016070 0.039259 0.022769 -0.045150 -0.048667 -0.058686 -0.073289 0.005842 0.067447 8.969981 7.679914 1.021968 -1.434768 11.649590 -3.300565 7.580438 0.000003 208 O 9.890972 12.458236 11.584710 -0.553511 38.211714 0.56894381E+03 0.13863511E+05 9.095426 7.437854 0.267526 2.148254 0.993186 27.472437 72.557533 0.689358 0.364634 -1.135266 0.002946 -0.021327 0.001801 0.021605 -0.032063 0.027560 0.050843 0.034777 -0.026901 -0.079418 0.037510 0.041908 10.417144 12.309021 -2.453970 -2.791017 10.167364 2.887236 8.775047 -0.000000 209 O 5.768922 2.319989 14.227759 -0.564036 36.815742 0.55212330E+03 0.13357021E+05 8.812599 7.297900 0.454550 2.187749 0.996862 27.964928 73.663426 0.699909 0.361735 -1.137198 -0.009612 -0.013498 0.002142 0.016709 0.028271 0.023376 -0.012786 -0.096701 0.036653 -0.070284 0.019206 0.051078 9.925198 7.081040 1.235630 -1.552964 15.658401 -1.196220 7.036155 0.000001 210 O 4.212190 1.048678 15.127560 -0.535421 33.762946 0.51795589E+03 0.12316866E+05 8.247759 7.030354 0.556637 2.237058 0.996488 27.149661 70.621578 0.719790 0.357843 -1.141671 0.013599 0.010329 0.002296 0.017231 -0.007459 -0.030848 0.006999 0.091745 0.029479 -0.051783 -0.009063 0.060846 9.029571 12.109811 -0.176907 -2.852136 8.254811 0.794542 6.724092 0.000002 211 O 4.268222 12.725395 7.187141 -0.531318 32.950551 0.49509183E+03 0.11663690E+05 8.161300 6.885598 0.464630 2.203651 0.996646 27.239192 70.973669 0.723981 0.359111 -1.138446 -0.006734 -0.012247 -0.007931 0.016070 -0.039259 -0.022769 -0.045150 -0.048666 -0.058686 -0.073289 0.005842 0.067447 8.969983 7.679916 -1.021970 1.434769 11.649590 -3.300569 7.580443 0.000003 212 O 3.800472 10.572764 7.200290 -0.553511 38.211723 0.56894398E+03 0.13863517E+05 9.095428 7.437855 0.267526 2.148254 0.993186 27.472438 72.557535 0.689358 0.364634 -1.135266 0.002946 0.021327 -0.001801 0.021605 0.032063 -0.027560 0.050843 0.034777 -0.026901 -0.079418 0.037510 0.041908 10.417147 12.309025 2.453970 2.791021 10.167363 2.887239 8.775053 -0.000000 213 O 0.321578 13.034011 4.835259 -0.564036 36.815738 0.55212325E+03 0.13357019E+05 8.812598 7.297899 0.454550 2.187749 0.996862 27.964927 73.663422 0.699909 0.361735 -1.137198 0.009612 0.013498 0.002142 0.016709 0.028271 -0.023376 0.012786 -0.096701 0.036653 -0.070284 0.019206 0.051078 9.925197 7.081039 1.235629 1.552964 15.658399 1.196220 7.036155 0.000001 214 O 1.878310 14.305322 5.735060 -0.535421 33.762941 0.51795582E+03 0.12316863E+05 8.247758 7.030353 0.556637 2.237058 0.996488 27.149660 70.621573 0.719790 0.357843 -1.141671 -0.013599 -0.010329 0.002296 0.017231 -0.007459 0.030848 -0.006999 0.091745 0.029479 -0.051783 -0.009063 0.060846 9.029570 12.109809 -0.176908 2.852136 8.254810 -0.794542 6.724091 0.000002 215 O 1.822278 2.628605 16.579641 -0.531318 32.950553 0.49509179E+03 0.11663689E+05 8.161301 6.885598 0.464630 2.203651 0.996646 27.239193 70.973675 0.723981 0.359111 -1.138446 0.006734 0.012247 -0.007931 0.016070 -0.039259 0.022769 0.045150 -0.048667 -0.058686 -0.073289 0.005842 0.067447 8.969984 7.679916 -1.021969 -1.434769 11.649594 3.300567 7.580441 0.000003 216 O 2.290028 4.781236 16.592790 -0.553511 38.211713 0.56894383E+03 0.13863512E+05 9.095426 7.437853 0.267526 2.148254 0.993186 27.472438 72.557534 0.689358 0.364634 -1.135266 -0.002946 -0.021327 -0.001801 0.021605 0.032063 0.027560 -0.050843 0.034777 -0.026901 -0.079418 0.037510 0.041908 10.417144 12.309020 2.453969 -2.791017 10.167363 -2.887236 8.775048 -0.000000 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 0.000167 The total net atomic charge of the unit cell is 0.000006 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= 103044 The rms potential error without charges in kcal/mol is= 2.62486 The rms potential error with partial charges in kcal/mol is= 0.66268 The RRMSE value at monopole order= 0.25247 The rms potential error with partial charges and cloud penetration in kcal/mol is= 0.66214 The RRMSE value at monopole order with cloud penetration is= 0.25226 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.37448 The RRMSE value at dipole order= 0.14267 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.36388 The RRMSE value at dipole order with cloud penetration= 0.13863 ****************************************************** 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.