166 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 15.118000 0.000000 0.000000 }, { 0.000000 15.370800 0.000000 }, { 0.000000 -7.685400 13.311503 }] La 11.338500 0.000000 8.874247 1.764571 La 11.338500 7.685400 4.437256 1.764572 La 3.779500 7.685400 4.437256 1.764570 La 3.779500 0.000000 8.874247 1.764569 Zn 0.000000 3.842700 6.655752 1.081388 Zn 0.000000 -3.842700 6.655752 1.081384 Zn 0.000000 7.685400 0.000000 1.081393 Zn 7.559000 -3.842700 6.655752 1.081395 Zn 7.559000 3.842700 6.655752 1.081382 Zn 7.559000 7.685400 0.000000 1.081388 H 11.498751 1.499422 5.043728 0.110223 H 12.635624 0.425771 4.887984 0.118169 H 11.498751 -4.067114 9.491102 0.110217 H 12.635624 -3.665167 10.498782 0.118166 H 11.498751 2.567692 12.088176 0.110220 H 12.635624 3.239396 11.236240 0.118162 H 11.498751 6.185978 8.267775 0.110224 H 12.635624 7.259629 8.423519 0.118169 H 11.498751 11.752514 3.820401 0.110217 H 12.635624 11.350567 2.812721 0.118166 H 11.498751 5.117708 1.223327 0.110220 H 12.635624 4.446004 2.075263 0.118162 H 11.178249 9.184822 8.267775 0.110223 H 10.041376 8.111171 8.423519 0.118169 H 11.178249 3.618286 3.820401 0.110218 H 10.041376 4.020233 2.812721 0.118166 H 11.178249 10.253092 1.223327 0.110219 H 10.041376 10.924796 2.075263 0.118162 H 11.178249 -1.499422 5.043728 0.110223 H 10.041376 -0.425771 4.887984 0.118168 H 11.178249 4.067114 9.491102 0.110218 H 10.041376 3.665167 10.498782 0.118166 H 11.178249 -2.567692 12.088176 0.110219 H 10.041376 -3.239396 11.236240 0.118162 H 3.619249 6.185978 8.267775 0.110224 H 2.482376 7.259629 8.423519 0.118169 H 3.619249 11.752514 3.820401 0.110218 H 2.482376 11.350567 2.812721 0.118167 H 3.619249 5.117708 1.223327 0.110220 H 2.482376 4.446004 2.075263 0.118163 H 3.619249 1.499422 5.043728 0.110224 H 2.482376 0.425771 4.887984 0.118169 H 3.619249 -4.067114 9.491102 0.110217 H 2.482376 -3.665167 10.498782 0.118167 H 3.619249 2.567692 12.088176 0.110220 H 2.482376 3.239396 11.236240 0.118162 H 3.939751 -1.499422 5.043728 0.110223 H 5.076624 -0.425771 4.887984 0.118169 H 3.939751 4.067114 9.491102 0.110218 H 5.076624 3.665167 10.498782 0.118167 H 3.939751 -2.567692 12.088176 0.110219 H 5.076624 -3.239396 11.236240 0.118162 H 3.939751 9.184822 8.267775 0.110223 H 5.076624 8.111171 8.423519 0.118169 H 3.939751 3.618286 3.820401 0.110218 H 5.076624 4.020233 2.812721 0.118167 H 3.939751 10.253092 1.223327 0.110219 H 5.076624 10.924796 2.075263 0.118162 C 12.977291 1.716150 6.425462 0.671402 C 12.092888 0.908414 5.532261 -0.167819 C 12.977291 -2.978861 8.612542 0.671408 C 12.092888 -3.348529 9.758663 -0.167820 C 12.977291 1.262711 11.585001 0.671399 C 12.092888 2.440115 11.332083 -0.167818 C 12.977291 5.969250 6.886041 0.671402 C 12.092888 6.776986 7.779242 -0.167819 C 12.977291 10.664261 4.698961 0.671408 C 12.092888 11.033929 3.552840 -0.167820 C 12.977291 6.422689 1.726502 0.671398 C 12.092888 5.245285 1.979420 -0.167818 C 9.699709 9.401550 6.886041 0.671403 C 10.584112 8.593814 7.779242 -0.167820 C 9.699709 4.706539 4.698961 0.671406 C 10.584112 4.336871 3.552840 -0.167821 C 9.699709 8.948111 1.726502 0.671400 C 10.584112 10.125515 1.979420 -0.167817 C 9.699709 -1.716150 6.425462 0.671403 C 10.584112 -0.908414 5.532261 -0.167820 C 9.699709 2.978861 8.612542 0.671406 C 10.584112 3.348529 9.758663 -0.167821 C 9.699709 -1.262711 11.585001 0.671400 C 10.584112 -2.440114 11.332083 -0.167817 C 2.140709 5.969250 6.886041 0.671402 C 3.025112 6.776986 7.779242 -0.167819 C 2.140709 10.664261 4.698961 0.671408 C 3.025112 11.033929 3.552840 -0.167820 C 2.140709 6.422689 1.726502 0.671399 C 3.025112 5.245285 1.979420 -0.167818 C 2.140709 1.716150 6.425462 0.671403 C 3.025112 0.908414 5.532261 -0.167820 C 2.140709 -2.978861 8.612542 0.671408 C 3.025112 -3.348529 9.758663 -0.167820 C 2.140709 1.262711 11.585001 0.671398 C 3.025112 2.440115 11.332083 -0.167818 C 5.418291 -1.716150 6.425462 0.671403 C 4.533888 -0.908414 5.532261 -0.167820 C 5.418291 2.978861 8.612542 0.671406 C 4.533888 3.348529 9.758663 -0.167821 C 5.418291 -1.262711 11.585001 0.671400 C 4.533888 -2.440114 11.332083 -0.167817 C 5.418291 9.401550 6.886041 0.671403 C 4.533888 8.593814 7.779242 -0.167820 C 5.418291 4.706539 4.698961 0.671406 C 4.533888 4.336871 3.552840 -0.167821 C 5.418291 8.948111 1.726502 0.671400 C 4.533888 10.125515 1.979420 -0.167817 O 12.971849 1.454078 7.652783 -0.608058 O 13.667428 2.591286 5.872902 -0.589044 O 12.971849 -1.784934 8.225843 -0.608060 O 13.667428 -3.894961 8.130932 -0.589050 O 12.971849 0.330856 10.744380 -0.608058 O 13.667428 1.303674 12.619172 -0.589050 O 12.971849 6.231322 5.658720 -0.608058 O 13.667428 5.094114 7.438601 -0.589043 O 12.971849 9.470334 5.085660 -0.608060 O 13.667428 11.580361 5.180571 -0.589050 O 12.971849 7.354544 2.567123 -0.608058 O 13.667428 6.381726 0.692331 -0.589050 O 9.705151 9.139478 5.658720 -0.608059 O 9.009572 10.276686 7.438601 -0.589044 O 9.705151 5.900466 5.085660 -0.608060 O 9.009572 3.790439 5.180571 -0.589049 O 9.705151 8.016256 2.567123 -0.608057 O 9.009572 8.989074 0.692331 -0.589050 O 9.705151 -1.454078 7.652783 -0.608059 O 9.009572 -2.591286 5.872902 -0.589044 O 9.705151 1.784934 8.225843 -0.608060 O 9.009572 3.894961 8.130932 -0.589049 O 9.705151 -0.330856 10.744380 -0.608057 O 9.009572 -1.303674 12.619172 -0.589050 O 2.146151 6.231322 5.658720 -0.608058 O 1.450572 5.094114 7.438601 -0.589043 O 2.146151 9.470334 5.085660 -0.608060 O 1.450572 11.580361 5.180571 -0.589050 O 2.146151 7.354544 2.567123 -0.608058 O 1.450572 6.381726 0.692331 -0.589050 O 2.146151 1.454078 7.652783 -0.608058 O 1.450572 2.591286 5.872902 -0.589043 O 2.146151 -1.784934 8.225843 -0.608060 O 1.450572 -3.894961 8.130932 -0.589050 O 2.146151 0.330856 10.744380 -0.608058 O 1.450572 1.303674 12.619172 -0.589050 O 5.412849 -1.454078 7.652783 -0.608059 O 6.108428 -2.591286 5.872902 -0.589044 O 5.412849 1.784934 8.225843 -0.608060 O 6.108428 3.894961 8.130932 -0.589049 O 5.412849 -0.330856 10.744380 -0.608057 O 6.108428 -1.303674 12.619172 -0.589050 O 5.412849 9.139478 5.658720 -0.608059 O 6.108428 10.276686 7.438601 -0.589044 O 5.412849 5.900466 5.085660 -0.608060 O 6.108428 3.790439 5.180571 -0.589049 O 5.412849 8.016256 2.567123 -0.608057 O 6.108428 8.989074 0.692331 -0.589050 O 11.338500 0.000000 6.285425 -0.198616 O 11.338500 -2.242062 10.168790 -0.198607 O 11.338500 2.242062 10.168790 -0.198608 O 11.338500 7.685400 7.026078 -0.198616 O 11.338500 9.927462 3.142713 -0.198607 O 11.338500 5.443338 3.142713 -0.198608 O 3.779500 7.685400 7.026078 -0.198616 O 3.779500 9.927462 3.142713 -0.198607 O 3.779500 5.443338 3.142713 -0.198608 O 3.779500 0.000000 6.285425 -0.198616 O 3.779500 -2.242062 10.168790 -0.198607 O 3.779500 2.242062 10.168790 -0.198608 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 La 11.338500 0.000000 8.874247 1.764571 226.749762 0.67847985E+04 0.28822107E+06 28.012314 25.582932 1.413840 2.000102 0.999356 110.523615 312.857894 0.398586 0.361739 -1.212537 0.000000 -0.000000 -0.000038 0.000038 0.000010 -0.000000 -0.000000 0.402649 -0.402136 -0.134302 -0.134045 0.268347 30.215607 24.029701 -0.000372 -0.000221 33.308630 -0.000113 33.308488 0.000122 2 La 11.338500 7.685400 4.437256 1.764572 226.749740 0.67847973E+04 0.28822099E+06 28.012309 25.582927 1.413841 2.000103 0.999356 110.523581 312.857752 0.398586 0.361739 -1.212537 0.000000 -0.000001 0.000039 0.000039 -0.000009 -0.000000 -0.000000 0.402649 -0.402135 -0.134302 -0.134045 0.268347 30.215601 24.029697 0.000373 0.000222 33.308625 -0.000113 33.308482 0.000124 3 La 3.779500 7.685400 4.437256 1.764570 226.749750 0.67847982E+04 0.28822106E+06 28.012319 25.582936 1.413837 2.000101 0.999356 110.523628 312.857980 0.398586 0.361739 -1.212537 -0.000000 0.000000 0.000039 0.000039 0.000010 -0.000000 -0.000000 0.402649 -0.402136 -0.134302 -0.134045 0.268347 30.215612 24.029704 -0.000373 -0.000222 33.308636 -0.000113 33.308494 0.000125 4 La 3.779500 0.000000 8.874247 1.764569 226.749796 0.67848006E+04 0.28822121E+06 28.012329 25.582946 1.413835 2.000101 0.999356 110.523680 312.858208 0.398586 0.361739 -1.212537 -0.000000 0.000000 -0.000039 0.000039 -0.000009 -0.000000 -0.000000 0.402649 -0.402136 -0.134302 -0.134045 0.268347 30.215622 24.029713 0.000373 0.000222 33.308647 -0.000113 33.308505 0.000122 5 Zn 0.000000 3.842700 6.655752 1.081388 86.785622 0.14778695E+04 0.44371271E+05 16.567169 12.982776 0.138161 1.958305 0.996000 41.571861 110.539540 0.476991 0.427691 -1.123981 -0.000000 0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.048258 -0.012161 0.587347 -0.103972 -0.099692 0.203664 20.810929 30.091468 0.000000 0.000000 23.698709 0.735357 8.642609 -0.000008 6 Zn 0.000000 -3.842700 6.655752 1.081384 86.788748 0.14779291E+04 0.44373572E+05 16.567649 12.983114 0.138091 1.958283 0.995999 41.572284 110.541836 0.476980 0.427696 -1.123976 -0.000000 0.000000 0.000000 0.000000 0.000000 -0.000000 -0.100430 -0.269637 -0.185090 -0.103970 -0.099705 0.203675 20.811552 30.092418 -0.000000 -0.000000 11.770160 6.152017 20.572078 -0.000008 7 Zn 0.000000 7.685400 0.000000 1.081393 86.780236 0.14777763E+04 0.44367663E+05 16.566325 12.982231 0.138145 1.958302 0.996000 41.571286 110.536124 0.477009 0.427682 -1.123990 -0.000000 0.000000 0.000000 0.000000 -0.000000 0.000000 0.148686 -0.186093 0.065629 -0.103985 -0.099713 0.203697 20.809735 30.089599 -0.000000 0.000000 13.042856 -6.886730 19.296748 -0.000008 8 Zn 7.559000 -3.842700 6.655752 1.081395 86.778549 0.14777480E+04 0.44366575E+05 16.566076 12.982081 0.138170 1.958311 0.996000 41.571066 110.535036 0.477014 0.427681 -1.123991 -0.000000 -0.000000 0.000000 0.000000 -0.000000 -0.000000 0.048262 -0.012155 0.587463 -0.103988 -0.099715 0.203703 20.809367 30.089024 0.000000 -0.000000 23.696932 -0.735344 8.642146 -0.000008 9 Zn 7.559000 3.842700 6.655752 1.081382 86.787636 0.14779048E+04 0.44372618E+05 16.567455 12.982954 0.138135 1.958295 0.996000 41.572181 110.540949 0.476986 0.427693 -1.123979 0.000000 0.000000 -0.000000 0.000000 -0.000000 0.000000 0.100402 -0.269644 -0.185098 -0.103972 -0.099688 0.203660 20.811352 30.092145 -0.000000 0.000000 11.770028 -6.151973 20.571884 -0.000008 10 Zn 7.559000 7.685400 0.000000 1.081388 86.788420 0.14779221E+04 0.44373309E+05 16.567612 12.983087 0.138091 1.958284 0.995999 41.572184 110.541511 0.476980 0.427696 -1.123976 -0.000000 -0.000000 0.000000 0.000000 -0.000000 0.000000 -0.148668 -0.186080 0.065560 -0.103966 -0.099707 0.203673 20.811495 30.092315 -0.000000 -0.000000 13.043800 6.887355 19.298371 -0.000008 11 H 11.498751 1.499422 5.043728 0.110223 1.158780 0.89014628E+01 0.89628581E+02 1.820319 1.736071 -0.979642 2.405666 0.997223 3.625679 10.233496 0.479089 1.269710 -0.711299 -0.022898 0.019012 -0.006543 0.030472 -0.001055 -0.002386 -0.004082 0.005689 -0.022000 -0.009452 0.002513 0.006938 1.867319 1.780729 -0.363613 0.280275 2.169274 -0.404674 1.651954 -0.000001 12 H 12.635624 0.425771 4.887984 0.118169 1.266472 0.10203603E+02 0.10470171E+03 1.849778 1.802232 -0.764834 2.512911 0.999503 3.340282 9.056086 0.500042 1.193711 -0.733435 0.020067 -0.020224 -0.013997 0.031743 -0.002399 -0.007026 -0.002631 -0.003986 -0.018175 -0.011140 0.004888 0.006252 1.851036 1.867848 -0.190995 -0.325345 1.889423 0.284894 1.795839 -0.000000 13 H 11.498751 -4.067114 9.491102 0.110217 1.158837 0.89020287E+01 0.89635862E+02 1.820390 1.736134 -0.979661 2.405651 0.997222 3.625797 10.233979 0.479076 1.269722 -0.711296 -0.022898 -0.015170 -0.013192 0.030471 -0.001539 0.002106 0.005574 0.008272 -0.014256 -0.009453 0.002514 0.006939 1.867393 1.780798 0.424555 0.174770 2.131830 0.426370 1.689551 -0.000001 14 H 12.635624 -3.665167 10.498782 0.118166 1.266488 0.10203776E+02 0.10470396E+03 1.849797 1.802249 -0.764859 2.512895 0.999503 3.340313 9.056204 0.500039 1.193714 -0.733434 0.020067 -0.002005 0.024513 0.031743 -0.004879 0.005591 0.006117 0.002054 -0.000079 -0.011139 0.004882 0.006257 1.851055 1.867869 -0.186260 0.328085 1.572520 -0.101923 2.112777 -0.000000 15 H 11.498751 2.567692 12.088176 0.110220 1.158817 0.89018316E+01 0.89633433E+02 1.820374 1.736119 -0.979644 2.405661 0.997223 3.625765 10.233882 0.479076 1.269729 -0.711295 -0.022898 -0.003842 0.019735 0.030473 0.002595 0.000279 -0.001492 0.015341 0.006955 -0.009452 0.002514 0.006939 1.867378 1.780783 -0.060922 -0.455056 1.430863 -0.021672 2.390488 -0.000001 16 H 12.635624 3.239396 11.236240 0.118162 1.266476 0.10203607E+02 0.10470143E+03 1.849752 1.802208 -0.764875 2.512884 0.999502 3.340310 9.056058 0.500057 1.193678 -0.733442 0.020068 0.022232 -0.010517 0.031742 0.007284 0.001435 -0.003484 0.006605 0.013588 -0.011141 0.004887 0.006253 1.851011 1.867825 0.377247 -0.002737 2.065927 -0.182969 1.619280 -0.000000 17 H 11.498751 6.185978 8.267775 0.110224 1.158780 0.89014634E+01 0.89628588E+02 1.820319 1.736070 -0.979642 2.405666 0.997223 3.625679 10.233496 0.479089 1.269710 -0.711299 -0.022898 -0.019012 0.006543 0.030472 0.001055 0.002386 -0.004082 0.005689 -0.022000 -0.009452 0.002513 0.006938 1.867319 1.780729 0.363613 -0.280275 2.169274 -0.404674 1.651953 -0.000001 18 H 12.635624 7.259629 8.423519 0.118169 1.266472 0.10203603E+02 0.10470171E+03 1.849778 1.802232 -0.764834 2.512911 0.999503 3.340282 9.056086 0.500042 1.193711 -0.733435 0.020067 0.020224 0.013997 0.031743 0.002399 0.007026 -0.002631 -0.003986 -0.018175 -0.011140 0.004888 0.006252 1.851036 1.867848 0.190995 0.325345 1.889423 0.284894 1.795839 -0.000000 19 H 11.498751 11.752514 3.820401 0.110217 1.158837 0.89020283E+01 0.89635860E+02 1.820390 1.736134 -0.979661 2.405651 0.997222 3.625797 10.233980 0.479076 1.269723 -0.711296 -0.022898 0.015170 0.013192 0.030471 0.001539 -0.002106 0.005574 0.008272 -0.014256 -0.009453 0.002514 0.006939 1.867393 1.780798 -0.424555 -0.174770 2.131830 0.426370 1.689552 -0.000001 20 H 12.635624 11.350567 2.812721 0.118166 1.266488 0.10203767E+02 0.10470384E+03 1.849795 1.802248 -0.764859 2.512896 0.999503 3.340312 9.056199 0.500039 1.193713 -0.733434 0.020067 0.002005 -0.024513 0.031743 0.004879 -0.005591 0.006117 0.002054 -0.000079 -0.011139 0.004882 0.006257 1.851054 1.867868 0.186260 -0.328084 1.572519 -0.101922 2.112775 -0.000000 21 H 11.498751 5.117708 1.223327 0.110220 1.158817 0.89018320E+01 0.89633445E+02 1.820375 1.736120 -0.979644 2.405661 0.997223 3.625765 10.233885 0.479076 1.269730 -0.711295 -0.022898 0.003842 -0.019735 0.030473 -0.002595 -0.000279 -0.001492 0.015341 0.006955 -0.009452 0.002514 0.006939 1.867378 1.780783 0.060922 0.455057 1.430863 -0.021672 2.390489 -0.000001 22 H 12.635624 4.446004 2.075263 0.118162 1.266477 0.10203617E+02 0.10470157E+03 1.849754 1.802209 -0.764876 2.512884 0.999502 3.340311 9.056064 0.500057 1.193679 -0.733442 0.020068 -0.022232 0.010517 0.031742 -0.007284 -0.001435 -0.003484 0.006605 0.013588 -0.011141 0.004887 0.006253 1.851012 1.867826 -0.377248 0.002737 2.065928 -0.182969 1.619282 -0.000000 23 H 11.178249 9.184822 8.267775 0.110223 1.158799 0.89016603E+01 0.89631197E+02 1.820349 1.736097 -0.979649 2.405662 0.997222 3.625726 10.233713 0.479082 1.269721 -0.711297 0.022898 0.019011 0.006543 0.030472 0.001055 -0.002386 0.004082 0.005689 -0.022003 -0.009452 0.002514 0.006939 1.867351 1.780755 0.363619 0.280282 2.169315 0.404687 1.651983 -0.000001 24 H 10.041376 8.111171 8.423519 0.118169 1.266421 0.10203043E+02 0.10469417E+03 1.849699 1.802158 -0.764844 2.512905 0.999503 3.340228 9.055765 0.500064 1.193678 -0.733443 -0.020068 -0.020224 0.013996 0.031743 0.002399 -0.007027 0.002629 -0.003985 -0.018179 -0.011141 0.004887 0.006253 1.850956 1.867770 0.190986 -0.325324 1.889339 -0.284875 1.795760 -0.000000 25 H 11.178249 3.618286 3.820401 0.110218 1.158805 0.89017045E+01 0.89631576E+02 1.820339 1.736089 -0.979654 2.405655 0.997223 3.625727 10.233646 0.479089 1.269703 -0.711301 0.022898 -0.015170 0.013192 0.030471 0.001539 0.002107 -0.005573 0.008271 -0.014256 -0.009452 0.002514 0.006938 1.867340 1.780750 -0.424538 0.174763 2.131763 -0.426350 1.689506 -0.000001 26 H 10.041376 4.020233 2.812721 0.118166 1.266492 0.10203814E+02 0.10470446E+03 1.849799 1.802252 -0.764860 2.512896 0.999503 3.340321 9.056232 0.500039 1.193713 -0.733434 -0.020067 -0.002008 -0.024513 0.031742 0.004884 0.005590 -0.006114 0.002046 -0.000079 -0.011139 0.004887 0.006252 1.851058 1.867870 0.186261 0.328083 1.572524 0.101924 2.112779 -0.000000 27 H 11.178249 10.253092 1.223327 0.110219 1.158829 0.89019591E+01 0.89635127E+02 1.820396 1.736138 -0.979645 2.405660 0.997223 3.625788 10.234004 0.479070 1.269738 -0.711293 0.022898 -0.003842 -0.019735 0.030473 -0.002595 0.000279 0.001492 0.015342 0.006956 -0.009453 0.002514 0.006939 1.867401 1.780806 0.060922 -0.455067 1.430877 0.021674 2.390520 -0.000001 28 H 10.041376 10.924796 2.075263 0.118162 1.266524 0.10204137E+02 0.10470858E+03 1.849830 1.802280 -0.764865 2.512889 0.999503 3.340356 9.056354 0.500035 1.193712 -0.733435 -0.020068 0.022230 0.010519 0.031742 -0.007282 0.001430 0.003486 0.006611 0.013592 -0.011140 0.004883 0.006257 1.851090 1.867904 -0.377271 -0.002735 2.066021 0.182982 1.619344 -0.000000 29 H 11.178249 -1.499422 5.043728 0.110223 1.158799 0.89016597E+01 0.89631194E+02 1.820349 1.736098 -0.979649 2.405663 0.997222 3.625726 10.233715 0.479081 1.269722 -0.711296 0.022898 -0.019011 -0.006543 0.030472 -0.001055 0.002386 0.004082 0.005689 -0.022003 -0.009452 0.002514 0.006939 1.867351 1.780755 -0.363620 -0.280282 2.169315 0.404687 1.651983 -0.000001 30 H 10.041376 -0.425771 4.887984 0.118168 1.266422 0.10203058E+02 0.10469438E+03 1.849701 1.802161 -0.764844 2.512905 0.999503 3.340229 9.055773 0.500064 1.193680 -0.733442 -0.020068 0.020224 -0.013996 0.031743 -0.002399 0.007027 0.002629 -0.003985 -0.018179 -0.011141 0.004887 0.006253 1.850959 1.867772 -0.190986 0.325325 1.889342 -0.284875 1.795763 -0.000000 31 H 11.178249 4.067114 9.491102 0.110218 1.158805 0.89017045E+01 0.89631576E+02 1.820339 1.736089 -0.979654 2.405655 0.997223 3.625727 10.233646 0.479089 1.269703 -0.711301 0.022898 0.015170 -0.013192 0.030471 -0.001539 -0.002107 -0.005573 0.008271 -0.014256 -0.009452 0.002514 0.006938 1.867340 1.780750 0.424538 -0.174763 2.131763 -0.426350 1.689506 -0.000001 32 H 10.041376 3.665167 10.498782 0.118166 1.266492 0.10203821E+02 0.10470456E+03 1.849800 1.802253 -0.764860 2.512896 0.999503 3.340322 9.056237 0.500038 1.193713 -0.733434 -0.020067 0.002008 0.024513 0.031742 -0.004884 -0.005590 -0.006114 0.002046 -0.000079 -0.011139 0.004887 0.006252 1.851059 1.867871 -0.186261 -0.328084 1.572525 0.101924 2.112781 -0.000000 33 H 11.178249 -2.567692 12.088176 0.110219 1.158830 0.89019637E+01 0.89635180E+02 1.820396 1.736138 -0.979645 2.405660 0.997223 3.625789 10.234005 0.479070 1.269738 -0.711293 0.022898 0.003842 0.019735 0.030473 0.002595 -0.000279 0.001492 0.015342 0.006956 -0.009453 0.002514 0.006939 1.867401 1.780806 -0.060923 0.455067 1.430877 0.021673 2.390520 -0.000001 34 H 10.041376 -3.239396 11.236240 0.118162 1.266523 0.10204129E+02 0.10470846E+03 1.849829 1.802279 -0.764865 2.512889 0.999503 3.340354 9.056345 0.500036 1.193712 -0.733435 -0.020068 -0.022230 -0.010519 0.031742 0.007282 -0.001430 0.003486 0.006611 0.013592 -0.011140 0.004883 0.006257 1.851088 1.867902 0.377271 0.002735 2.066020 0.182982 1.619343 -0.000000 35 H 3.619249 6.185978 8.267775 0.110224 1.158780 0.89014620E+01 0.89628571E+02 1.820319 1.736070 -0.979642 2.405666 0.997223 3.625679 10.233496 0.479089 1.269710 -0.711299 0.022898 -0.019012 0.006543 0.030472 -0.001055 -0.002386 -0.004082 0.005689 -0.022000 -0.009452 0.002513 0.006938 1.867319 1.780729 -0.363613 0.280275 2.169274 -0.404674 1.651953 -0.000001 36 H 2.482376 7.259629 8.423519 0.118169 1.266472 0.10203605E+02 0.10470174E+03 1.849779 1.802233 -0.764834 2.512911 0.999503 3.340282 9.056088 0.500042 1.193711 -0.733435 -0.020067 0.020224 0.013997 0.031743 -0.002399 -0.007026 -0.002631 -0.003986 -0.018175 -0.011139 0.004888 0.006252 1.851037 1.867848 -0.190995 -0.325345 1.889423 0.284895 1.795839 -0.000000 37 H 3.619249 11.752514 3.820401 0.110218 1.158836 0.89020274E+01 0.89635849E+02 1.820389 1.736134 -0.979661 2.405651 0.997222 3.625797 10.233980 0.479076 1.269722 -0.711296 0.022898 0.015170 0.013192 0.030471 -0.001539 0.002106 0.005574 0.008272 -0.014256 -0.009453 0.002514 0.006939 1.867393 1.780798 0.424555 0.174769 2.131830 0.426370 1.689551 -0.000001 38 H 2.482376 11.350567 2.812721 0.118167 1.266487 0.10203764E+02 0.10470381E+03 1.849795 1.802248 -0.764859 2.512896 0.999503 3.340312 9.056199 0.500039 1.193713 -0.733434 -0.020067 0.002005 -0.024513 0.031743 -0.004879 0.005591 0.006117 0.002054 -0.000079 -0.011139 0.004882 0.006257 1.851054 1.867868 -0.186260 0.328084 1.572519 -0.101922 2.112775 -0.000000 39 H 3.619249 5.117708 1.223327 0.110220 1.158817 0.89018319E+01 0.89633444E+02 1.820375 1.736120 -0.979645 2.405660 0.997223 3.625765 10.233885 0.479076 1.269730 -0.711295 0.022898 0.003842 -0.019735 0.030473 0.002595 0.000279 -0.001492 0.015341 0.006955 -0.009452 0.002514 0.006939 1.867378 1.780783 -0.060922 -0.455057 1.430863 -0.021672 2.390489 -0.000001 40 H 2.482376 4.446004 2.075263 0.118163 1.266475 0.10203605E+02 0.10470142E+03 1.849753 1.802208 -0.764875 2.512885 0.999502 3.340309 9.056058 0.500057 1.193679 -0.733442 -0.020068 -0.022232 0.010517 0.031742 0.007284 0.001435 -0.003484 0.006605 0.013588 -0.011141 0.004887 0.006253 1.851011 1.867825 0.377248 -0.002737 2.065927 -0.182969 1.619281 -0.000000 41 H 3.619249 1.499422 5.043728 0.110224 1.158780 0.89014619E+01 0.89628570E+02 1.820319 1.736070 -0.979642 2.405666 0.997223 3.625679 10.233496 0.479089 1.269710 -0.711299 0.022898 0.019012 -0.006543 0.030472 0.001055 0.002386 -0.004082 0.005689 -0.022000 -0.009452 0.002513 0.006938 1.867319 1.780729 0.363613 -0.280275 2.169274 -0.404674 1.651953 -0.000001 42 H 2.482376 0.425771 4.887984 0.118169 1.266471 0.10203591E+02 0.10470156E+03 1.849777 1.802232 -0.764834 2.512911 0.999503 3.340280 9.056081 0.500042 1.193712 -0.733435 -0.020067 -0.020224 -0.013997 0.031743 0.002399 0.007026 -0.002631 -0.003986 -0.018175 -0.011140 0.004888 0.006252 1.851036 1.867847 0.190995 0.325345 1.889422 0.284894 1.795838 -0.000000 43 H 3.619249 -4.067114 9.491102 0.110217 1.158836 0.89020275E+01 0.89635855E+02 1.820390 1.736134 -0.979662 2.405651 0.997222 3.625797 10.233982 0.479076 1.269723 -0.711296 0.022898 -0.015170 -0.013192 0.030471 0.001539 -0.002106 0.005574 0.008272 -0.014256 -0.009453 0.002515 0.006939 1.867394 1.780799 -0.424556 -0.174770 2.131831 0.426370 1.689552 -0.000001 44 H 2.482376 -3.665167 10.498782 0.118167 1.266488 0.10203767E+02 0.10470386E+03 1.849796 1.802249 -0.764858 2.512896 0.999503 3.340311 9.056200 0.500039 1.193714 -0.733434 -0.020067 -0.002005 0.024513 0.031743 0.004879 -0.005591 0.006117 0.002054 -0.000079 -0.011139 0.004882 0.006257 1.851055 1.867869 0.186260 -0.328084 1.572520 -0.101923 2.112776 -0.000000 45 H 3.619249 2.567692 12.088176 0.110220 1.158817 0.89018372E+01 0.89633505E+02 1.820375 1.736120 -0.979645 2.405660 0.997223 3.625766 10.233886 0.479076 1.269729 -0.711295 0.022898 -0.003842 0.019735 0.030473 -0.002595 -0.000279 -0.001492 0.015341 0.006955 -0.009452 0.002514 0.006939 1.867378 1.780783 0.060922 0.455057 1.430863 -0.021672 2.390489 -0.000001 46 H 2.482376 3.239396 11.236240 0.118162 1.266475 0.10203602E+02 0.10470138E+03 1.849752 1.802208 -0.764875 2.512885 0.999502 3.340309 9.056056 0.500057 1.193679 -0.733442 -0.020068 0.022232 -0.010517 0.031742 -0.007284 -0.001435 -0.003484 0.006605 0.013588 -0.011141 0.004887 0.006253 1.851011 1.867825 -0.377248 0.002737 2.065926 -0.182969 1.619280 -0.000000 47 H 3.939751 -1.499422 5.043728 0.110223 1.158799 0.89016596E+01 0.89631192E+02 1.820349 1.736098 -0.979649 2.405663 0.997222 3.625726 10.233715 0.479081 1.269722 -0.711296 -0.022898 -0.019011 -0.006543 0.030472 0.001055 -0.002386 0.004082 0.005689 -0.022003 -0.009452 0.002514 0.006938 1.867351 1.780755 0.363620 0.280282 2.169315 0.404687 1.651983 -0.000001 48 H 5.076624 -0.425771 4.887984 0.118169 1.266421 0.10203047E+02 0.10469423E+03 1.849700 1.802159 -0.764843 2.512906 0.999503 3.340228 9.055768 0.500064 1.193679 -0.733442 0.020068 0.020224 -0.013996 0.031743 0.002399 -0.007027 0.002629 -0.003985 -0.018179 -0.011141 0.004887 0.006253 1.850957 1.867771 0.190986 -0.325324 1.889341 -0.284875 1.795761 -0.000000 49 H 3.939751 4.067114 9.491102 0.110218 1.158805 0.89017055E+01 0.89631590E+02 1.820339 1.736090 -0.979655 2.405655 0.997223 3.625727 10.233647 0.479089 1.269703 -0.711301 -0.022898 0.015170 -0.013192 0.030471 0.001539 0.002107 -0.005573 0.008271 -0.014256 -0.009452 0.002514 0.006938 1.867340 1.780751 -0.424538 0.174763 2.131763 -0.426350 1.689506 -0.000001 50 H 5.076624 3.665167 10.498782 0.118167 1.266491 0.10203808E+02 0.10470438E+03 1.849798 1.802251 -0.764860 2.512896 0.999503 3.340321 9.056230 0.500039 1.193712 -0.733435 0.020067 0.002008 0.024513 0.031742 0.004884 0.005590 -0.006114 0.002046 -0.000079 -0.011139 0.004887 0.006252 1.851056 1.867869 0.186261 0.328083 1.572523 0.101924 2.112778 -0.000000 51 H 3.939751 -2.567692 12.088176 0.110219 1.158830 0.89019601E+01 0.89635138E+02 1.820396 1.736138 -0.979645 2.405660 0.997223 3.625788 10.234003 0.479070 1.269738 -0.711293 -0.022898 0.003842 0.019735 0.030473 -0.002595 0.000279 0.001492 0.015342 0.006956 -0.009453 0.002514 0.006939 1.867401 1.780806 0.060923 -0.455066 1.430877 0.021673 2.390520 -0.000001 52 H 5.076624 -3.239396 11.236240 0.118162 1.266522 0.10204120E+02 0.10470835E+03 1.849828 1.802278 -0.764865 2.512890 0.999503 3.340353 9.056342 0.500036 1.193712 -0.733435 0.020068 -0.022230 -0.010519 0.031742 -0.007282 0.001430 0.003486 0.006611 0.013592 -0.011140 0.004883 0.006257 1.851087 1.867901 -0.377270 -0.002735 2.066019 0.182982 1.619342 -0.000000 53 H 3.939751 9.184822 8.267775 0.110223 1.158799 0.89016592E+01 0.89631190E+02 1.820350 1.736098 -0.979649 2.405662 0.997222 3.625726 10.233716 0.479081 1.269722 -0.711296 -0.022898 0.019011 0.006543 0.030472 -0.001055 0.002386 0.004082 0.005689 -0.022003 -0.009452 0.002514 0.006938 1.867351 1.780755 -0.363620 -0.280282 2.169315 0.404687 1.651983 -0.000001 54 H 5.076624 8.111171 8.423519 0.118169 1.266421 0.10203048E+02 0.10469425E+03 1.849700 1.802159 -0.764843 2.512905 0.999503 3.340228 9.055769 0.500064 1.193679 -0.733442 0.020068 -0.020224 0.013996 0.031743 -0.002399 0.007027 0.002629 -0.003985 -0.018179 -0.011141 0.004887 0.006253 1.850958 1.867771 -0.190986 0.325324 1.889341 -0.284875 1.795761 -0.000000 55 H 3.939751 3.618286 3.820401 0.110218 1.158805 0.89017058E+01 0.89631591E+02 1.820339 1.736089 -0.979654 2.405655 0.997223 3.625727 10.233646 0.479089 1.269703 -0.711301 -0.022898 -0.015170 0.013192 0.030471 -0.001539 -0.002107 -0.005573 0.008271 -0.014256 -0.009452 0.002514 0.006938 1.867340 1.780750 0.424537 -0.174763 2.131763 -0.426350 1.689506 -0.000001 56 H 5.076624 4.020233 2.812721 0.118167 1.266490 0.10203794E+02 0.10470420E+03 1.849797 1.802250 -0.764859 2.512896 0.999503 3.340319 9.056223 0.500039 1.193712 -0.733435 0.020067 -0.002008 -0.024513 0.031742 -0.004884 -0.005590 -0.006114 0.002046 -0.000079 -0.011139 0.004887 0.006252 1.851055 1.867868 -0.186261 -0.328083 1.572522 0.101924 2.112776 -0.000000 57 H 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8.313390 8.036835 4.430496 -0.166031 9.227706 -1.081212 7.675628 -0.000001 60 C 12.092888 0.908414 5.532261 -0.167819 25.840196 0.36402267E+03 0.82133374E+04 7.569374 6.257447 0.082255 2.028223 0.998874 28.294493 80.540653 0.673004 0.403364 -1.069215 -0.054417 -0.069985 0.046588 0.100148 0.005796 -0.032597 -0.030500 -0.007427 -0.108603 -0.060073 0.012245 0.047828 8.615357 8.687541 3.164100 0.352112 10.720672 -0.107079 6.437860 -0.000003 61 C 12.977291 -2.978861 8.612542 0.671408 21.166781 0.23030946E+03 0.46717248E+04 7.117359 5.435485 0.028134 2.083857 0.999408 21.173993 58.663130 0.627689 0.481057 -1.014990 0.035162 0.006950 -0.034184 0.049530 0.036104 0.085516 0.025195 0.086447 0.051852 -0.066939 -0.055878 0.122817 8.313185 8.036616 -2.358932 -3.753788 8.999806 1.212577 7.903134 -0.000002 62 C 12.092888 -3.348529 9.758663 -0.167820 25.840347 0.36402504E+03 0.82134041E+04 7.569389 6.257453 0.082331 2.028247 0.998874 28.294645 80.541138 0.673006 0.403362 -1.069216 -0.054415 0.075347 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0.13474863E+05 8.175506 7.281909 0.455863 2.189611 0.997468 28.017481 73.536174 0.708085 0.357280 -1.142123 0.034185 -0.010126 0.013107 0.037986 -0.064504 -0.054970 -0.038604 -0.021593 0.098606 -0.112640 0.047171 0.065469 8.618885 6.724124 -0.356755 1.696509 8.654055 -3.184294 10.478476 -0.000015 148 O 6.108428 -1.303674 12.619172 -0.589050 35.822446 0.48205650E+03 0.11253510E+05 8.548238 6.679794 0.595135 2.234298 0.998850 27.437221 70.597647 0.755886 0.347104 -1.150980 -0.014437 0.012369 -0.027871 0.033737 -0.035197 0.013415 0.044057 0.103089 0.092211 -0.094693 0.047001 0.047692 10.279417 11.827426 1.765278 6.079579 5.869406 1.648675 13.141418 -0.000002 149 O 5.412849 9.139478 5.658720 -0.608059 33.700594 0.55650427E+03 0.13473107E+05 8.174925 7.281428 0.455977 2.189660 0.997466 28.016686 73.532417 0.708127 0.357269 -1.142134 0.034201 0.006306 0.015312 0.037999 -0.079862 0.028360 0.035969 -0.016998 0.112276 -0.112635 0.047166 0.065469 8.618237 6.723690 1.290715 1.157078 7.264146 2.381883 11.866875 -0.000016 150 O 6.108428 10.276686 7.438601 -0.589044 35.819361 0.48200903E+03 0.11252090E+05 8.547624 6.679360 0.595179 2.234315 0.998850 27.436610 70.594369 0.755931 0.347093 -1.150993 -0.014434 -0.017953 -0.024641 0.033731 -0.005982 0.037196 0.020251 -0.008301 -0.241922 -0.094683 0.047000 0.047684 10.278624 11.826462 6.147124 1.510911 12.750211 2.324365 6.259198 -0.000002 151 O 5.412849 5.900466 5.085660 -0.608060 33.703378 0.55655886E+03 0.13474808E+05 8.175540 7.281922 0.455968 2.189658 0.997466 28.017235 73.535760 0.708080 0.357283 -1.142119 0.034192 -0.016420 -0.002225 0.037996 0.015363 -0.083334 0.002624 -0.083858 -0.088350 -0.112618 0.047150 0.065468 8.618932 6.724219 -1.647710 0.539275 12.780111 0.802166 6.352465 -0.000016 152 O 6.108428 3.790439 5.180571 -0.589049 35.821975 0.48204809E+03 0.11253258E+05 8.548142 6.679709 0.595137 2.234299 0.998850 27.437121 70.597083 0.755896 0.347101 -1.150983 -0.014432 0.030319 -0.003228 0.033733 -0.029217 -0.023776 -0.064303 0.068002 -0.013032 -0.094685 0.046999 0.047686 10.279315 11.827307 -4.382407 4.568506 9.895539 -3.973179 9.115099 -0.000002 153 O 5.412849 8.016256 2.567123 -0.608057 33.703384 0.55656113E+03 0.13474863E+05 8.175506 7.281909 0.455862 2.189611 0.997468 28.017482 73.536176 0.708085 0.357280 -1.142123 0.034185 0.010126 -0.013107 0.037986 0.064504 0.054970 -0.038604 -0.021593 0.098606 -0.112640 0.047170 0.065469 8.618885 6.724124 0.356756 -1.696510 8.654053 -3.184294 10.478477 -0.000016 154 O 6.108428 8.989074 0.692331 -0.589050 35.822438 0.48205644E+03 0.11253508E+05 8.548236 6.679794 0.595135 2.234298 0.998850 27.437219 70.597641 0.755886 0.347104 -1.150980 -0.014437 -0.012369 0.027871 0.033737 0.035197 -0.013415 0.044057 0.103089 0.092210 -0.094693 0.047001 0.047692 10.279415 11.827422 -1.765277 -6.079577 5.869405 1.648674 13.141416 -0.000002 155 O 11.338500 0.000000 6.285425 -0.198616 32.215139 0.42734703E+03 0.97161317E+04 8.242833 6.464496 -0.071552 2.075338 0.999190 23.622139 60.710438 0.734638 0.366708 -1.131099 -0.000000 0.000000 -0.221319 0.221319 0.156217 0.000000 -0.000000 -0.053453 -0.112809 -0.139685 -0.037603 0.177288 9.945050 9.675054 6.415553 -0.000010 13.272215 0.000005 6.887881 -0.000006 156 O 11.338500 -2.242062 10.168790 -0.198607 32.214242 0.42733275E+03 0.97157002E+04 8.242620 6.464340 -0.071478 2.075365 0.999188 23.621795 60.708698 0.734657 0.366702 -1.131107 -0.000000 -0.191662 0.110649 0.221308 -0.078114 -0.135290 0.035983 0.008925 0.074260 -0.139688 -0.037603 0.177291 9.944799 9.674854 -3.207696 -5.555931 8.483657 2.764459 11.675886 -0.000005 157 O 11.338500 2.242062 10.168790 -0.198608 32.214721 0.42734020E+03 0.97159284E+04 8.242756 6.464437 -0.071484 2.075363 0.999188 23.621930 60.709564 0.734643 0.366707 -1.131101 0.000001 0.191662 0.110649 0.221308 -0.078114 0.135291 -0.035983 0.008920 0.074264 -0.139690 -0.037601 0.177291 9.944969 9.675028 -3.207766 5.556033 8.483778 -2.764531 11.676101 -0.000005 158 O 11.338500 7.685400 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9.944970 9.675029 3.207766 -5.556034 8.483778 -2.764531 11.676103 -0.000005 161 O 3.779500 7.685400 7.026078 -0.198616 32.215141 0.42734704E+03 0.97161321E+04 8.242834 6.464496 -0.071552 2.075338 0.999190 23.622139 60.710441 0.734638 0.366708 -1.131099 0.000000 -0.000000 0.221319 0.221319 0.156217 0.000000 -0.000000 -0.053453 -0.112809 -0.139685 -0.037603 0.177288 9.945051 9.675055 6.415554 -0.000010 13.272217 0.000004 6.887881 -0.000006 162 O 3.779500 9.927462 3.142713 -0.198607 32.214234 0.42733275E+03 0.97157004E+04 8.242619 6.464340 -0.071478 2.075365 0.999188 23.621794 60.708698 0.734657 0.366702 -1.131107 0.000000 0.191662 -0.110649 0.221308 -0.078114 -0.135290 0.035983 0.008925 0.074259 -0.139688 -0.037603 0.177291 9.944797 9.674851 -3.207694 -5.555929 8.483655 2.764456 11.675884 -0.000005 163 O 3.779500 5.443338 3.142713 -0.198608 32.214722 0.42734021E+03 0.97159287E+04 8.242757 6.464437 -0.071484 2.075363 0.999188 23.621930 60.709567 0.734643 0.366707 -1.131101 -0.000001 -0.191662 -0.110649 0.221308 -0.078114 0.135291 -0.035983 0.008920 0.074264 -0.139690 -0.037601 0.177291 9.944970 9.675028 -3.207766 5.556034 8.483778 -2.764531 11.676104 -0.000005 164 O 3.779500 0.000000 6.285425 -0.198616 32.215134 0.42734694E+03 0.97161292E+04 8.242833 6.464496 -0.071552 2.075338 0.999190 23.622136 60.710433 0.734638 0.366708 -1.131099 0.000000 0.000000 -0.221319 0.221319 -0.156217 -0.000000 -0.000000 -0.053453 -0.112809 -0.139685 -0.037603 0.177288 9.945050 9.675054 -6.415553 0.000010 13.272216 0.000004 6.887881 -0.000005 165 O 3.779500 -2.242062 10.168790 -0.198607 32.214236 0.42733265E+03 0.97156974E+04 8.242619 6.464340 -0.071479 2.075365 0.999188 23.621792 60.708691 0.734657 0.366702 -1.131107 0.000000 -0.191662 0.110649 0.221308 0.078114 0.135290 0.035983 0.008925 0.074259 -0.139688 -0.037603 0.177291 9.944798 9.674853 3.207696 5.555931 8.483656 2.764459 11.675886 -0.000006 166 O 3.779500 2.242062 10.168790 -0.198608 32.214719 0.42734018E+03 0.97159277E+04 8.242756 6.464437 -0.071484 2.075363 0.999188 23.621929 60.709562 0.734643 0.366707 -1.131101 -0.000001 0.191662 0.110649 0.221308 0.078114 -0.135291 -0.035983 0.008920 0.074264 -0.139690 -0.037601 0.177291 9.944969 9.675028 3.207766 -5.556033 8.483777 -2.764531 11.676102 -0.000005 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is -0.000175 The total net atomic charge of the unit cell is 0.000009 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= 143752 The rms potential error without charges in kcal/mol is= 5.79022 The rms potential error with partial charges in kcal/mol is= 0.54082 The RRMSE value at monopole order= 0.09340 The rms potential error with partial charges and cloud penetration in kcal/mol is= 0.52161 The RRMSE value at monopole order with cloud penetration is= 0.09008 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.91682 The RRMSE value at dipole order= 0.15834 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.89645 The RRMSE value at dipole order with cloud penetration= 0.15482 ****************************************************** 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.