360 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 16.204500 0.000000 0.000000 }, { 0.000000 17.602200 0.000000 }, { 0.000000 0.000000 17.902500 }] Zn 4.452835 15.827370 11.046380 0.773035 Zn 12.555085 10.575930 6.856120 0.773035 Zn 12.555085 7.026270 15.807370 0.773035 Zn 4.452835 1.774830 2.095130 0.773035 Zn 3.649415 10.575930 2.095130 0.773035 Zn 11.751665 15.827370 15.807370 0.773035 Zn 11.751665 1.774830 6.856120 0.773035 Zn 3.649415 7.026270 11.046380 0.773035 H 4.645830 1.330726 10.356596 0.307865 H 2.430675 0.151379 3.490987 0.297472 H 3.649253 15.000595 7.971983 0.178162 H 5.209747 14.984753 8.118784 0.179524 H 4.553465 15.452971 6.774306 0.175169 H 4.239097 3.344418 9.144597 0.179868 H 3.391602 3.147273 7.839505 0.183892 H 4.953716 3.252887 7.751782 0.178774 H 1.555632 16.081370 5.526502 0.180844 H 0.832911 17.464903 5.675092 0.183086 H 1.664202 16.880510 6.869189 0.178660 H 6.632502 1.601800 4.529332 0.178853 H 6.421843 1.666928 6.081479 0.171599 H 5.869270 2.812832 5.168452 0.186518 H 1.361178 13.008026 9.883970 0.111316 H 16.037594 11.939572 8.523380 0.111624 H 14.519232 15.468813 7.434908 0.105922 H 15.961432 16.531986 8.886801 0.110667 H 12.748080 7.470374 7.545904 0.307865 H 10.532925 8.649721 14.411513 0.297472 H 11.751503 11.402705 9.930517 0.178162 H 13.311997 11.418547 9.783716 0.179524 H 12.655714 10.950329 11.128194 0.175169 H 12.341347 5.456682 8.757903 0.179868 H 11.493852 5.653827 10.062995 0.183892 H 13.055966 5.548213 10.150717 0.178774 H 9.657882 10.321930 12.375998 0.180844 H 8.935161 8.938397 12.227408 0.183086 H 9.766452 9.522790 11.033311 0.178660 H 14.734752 7.199300 13.373167 0.178853 H 14.524093 7.134172 11.821021 0.171599 H 13.971520 5.988268 12.734048 0.186518 H 9.463428 13.395274 8.018530 0.111316 H 7.935344 14.463728 9.379120 0.111624 H 6.416982 10.934487 10.467592 0.105922 H 7.859182 9.871314 9.015699 0.110667 H 12.748080 10.131826 16.497154 0.307865 H 10.532925 8.952479 5.460262 0.297472 H 11.751503 6.199495 0.979267 0.178162 H 13.311997 6.183653 0.832466 0.179524 H 12.655714 6.651871 2.176944 0.175169 H 12.341347 12.145518 17.709153 0.179868 H 11.493852 11.948373 1.111745 0.183892 H 13.055966 12.053987 1.199467 0.178774 H 9.657882 7.280270 3.424748 0.180844 H 8.935161 8.663803 3.276158 0.183086 H 9.766452 8.079410 2.082061 0.178660 H 14.734752 10.402900 4.421917 0.178853 H 14.524093 10.468028 2.869771 0.171599 H 13.971520 11.613932 3.782798 0.186518 H 9.463428 4.206926 16.969780 0.111316 H 7.935344 3.138472 0.427870 0.111624 H 6.416982 6.667713 1.516342 0.105922 H 7.859182 7.730886 0.064449 0.110667 H 4.645830 16.271474 1.405346 0.307865 H 2.430675 17.450821 12.442237 0.297472 H 3.649253 2.601605 16.923233 0.178162 H 5.209747 2.617447 17.070034 0.179524 H 4.553465 2.149229 15.725556 0.175169 H 4.239097 14.257782 0.193347 0.179868 H 3.391602 14.454927 16.790755 0.183892 H 4.953716 14.349313 16.703033 0.178774 H 1.555632 1.520830 14.477752 0.180844 H 0.832911 0.137297 14.626342 0.183086 H 1.664202 0.721690 15.820439 0.178660 H 6.632502 16.000400 13.480583 0.178853 H 6.421843 15.935272 15.032729 0.171599 H 5.869270 14.789368 14.119702 0.186518 H 1.361178 4.594174 0.932720 0.111316 H 16.037594 5.662628 17.474630 0.111624 H 14.519232 2.133387 16.386158 0.105922 H 15.961432 1.070214 17.838051 0.110667 H 3.456420 7.470374 1.405346 0.307865 H 5.671575 8.649721 12.442237 0.297472 H 4.452997 11.402705 16.923233 0.178162 H 2.892503 11.418547 17.070034 0.179524 H 3.548786 10.950329 15.725556 0.175169 H 3.863153 5.456682 0.193347 0.179868 H 4.710648 5.653827 16.790755 0.183892 H 3.148534 5.548213 16.703033 0.178774 H 6.546618 10.321930 14.477752 0.180844 H 7.269339 8.938397 14.626342 0.183086 H 6.438048 9.522790 15.820439 0.178660 H 1.469748 7.199300 13.480583 0.178853 H 1.680407 7.134172 15.032729 0.171599 H 2.232980 5.988268 14.119702 0.186518 H 6.741072 13.395274 0.932720 0.111316 H 8.269156 14.463728 17.474630 0.111623 H 9.787518 10.934487 16.386158 0.105922 H 8.345318 9.871314 17.838051 0.110667 H 11.558670 1.330726 16.497154 0.307865 H 13.773825 0.151379 5.460262 0.297472 H 12.555247 15.000595 0.979267 0.178162 H 10.994753 14.984753 0.832466 0.179524 H 11.651035 15.452971 2.176944 0.175169 H 11.965403 3.344418 17.709153 0.179868 H 12.812898 3.147273 1.111745 0.183892 H 11.250784 3.252887 1.199467 0.178774 H 14.648868 16.081370 3.424748 0.180844 H 15.371589 17.464903 3.276158 0.183086 H 14.540298 16.880510 2.082061 0.178660 H 9.571998 1.601800 4.421917 0.178853 H 9.782657 1.666928 2.869771 0.171599 H 10.335230 2.812832 3.782798 0.186518 H 14.843322 13.008026 16.969780 0.111316 H 0.166906 11.939572 0.427870 0.111623 H 1.685268 15.468813 1.516342 0.105922 H 0.243067 16.531986 0.064449 0.110667 H 11.558670 16.271474 7.545904 0.307865 H 13.773825 17.450821 14.411513 0.297472 H 12.555247 2.601605 9.930517 0.178162 H 10.994753 2.617447 9.783716 0.179524 H 11.651035 2.149229 11.128194 0.175169 H 11.965403 14.257782 8.757903 0.179868 H 12.812898 14.454927 10.062995 0.183892 H 11.250784 14.349313 10.150717 0.178774 H 14.648868 1.520830 12.375998 0.180844 H 15.371589 0.137297 12.227408 0.183086 H 14.540298 0.721690 11.033311 0.178660 H 9.571998 16.000400 13.373167 0.178853 H 9.782657 15.935272 11.821021 0.171599 H 10.335230 14.789368 12.734048 0.186518 H 14.843322 4.594174 8.018530 0.111316 H 0.166906 5.662628 9.379120 0.111623 H 1.685268 2.133387 10.467592 0.105922 H 0.243067 1.070214 9.015699 0.110667 H 3.456420 10.131826 10.356596 0.307865 H 5.671575 8.952479 3.490987 0.297472 H 4.452997 6.199495 7.971983 0.178162 H 2.892503 6.183653 8.118784 0.179524 H 3.548786 6.651871 6.774306 0.175169 H 3.863153 12.145518 9.144597 0.179868 H 4.710648 11.948373 7.839505 0.183892 H 3.148534 12.053987 7.751782 0.178774 H 6.546618 7.280270 5.526502 0.180844 H 7.269339 8.663803 5.675092 0.183086 H 6.438048 8.079410 6.869189 0.178660 H 1.469748 10.402900 4.529332 0.178853 H 1.680407 10.468028 6.081479 0.171599 H 2.232980 11.613932 5.168452 0.186518 H 6.741072 4.206926 9.883970 0.111315 H 8.269156 3.138472 8.523380 0.111623 H 9.787518 6.667713 7.434908 0.105922 H 8.345318 7.730886 8.886801 0.110667 C 4.464340 15.447163 7.730120 -0.526649 C 4.431931 16.852346 8.234792 0.243973 C 4.231481 0.428086 7.508488 -0.156039 C 4.325953 1.454998 8.430108 0.255149 C 4.218031 2.930942 8.277579 -0.529709 C 1.612348 16.957959 5.914270 -0.524407 C 2.834491 0.049286 5.402616 0.251057 C 3.948226 0.537395 6.069306 -0.156116 C 4.743381 1.134110 5.086816 0.242177 C 6.031315 1.869354 5.229499 -0.533699 C 1.742308 15.581819 10.375752 0.573311 C 0.721748 14.881604 9.519117 -0.020855 C 0.740060 13.506168 9.403467 -0.123963 C 16.040510 12.868264 8.572254 -0.130461 C 15.123822 14.968559 7.935283 -0.109310 C 15.997569 15.607695 8.794603 -0.119872 C 14.134861 12.884634 6.949213 0.583462 C 15.140837 13.595411 7.814262 -0.025957 C 12.566590 10.956137 10.172380 -0.526650 C 12.534181 9.550954 9.667708 0.243973 C 12.333731 8.373014 10.394012 -0.156039 C 12.428203 7.346102 9.472392 0.255149 C 12.320281 5.870158 9.624921 -0.529709 C 9.714598 9.445341 11.988230 -0.524407 C 10.936741 8.751814 12.499884 0.251058 C 12.050476 8.263705 11.833194 -0.156116 C 12.845631 7.666990 12.815684 0.242177 C 14.133565 6.931746 12.673001 -0.533699 C 9.844558 10.821481 7.526748 0.573311 C 8.823998 11.521696 8.383383 -0.020855 C 8.842310 12.897132 8.499033 -0.123963 C 7.938260 13.535036 9.330246 -0.130461 C 7.021572 11.434741 9.967217 -0.109310 C 7.895319 10.795605 9.107897 -0.119872 C 6.032611 13.518666 10.953287 0.583462 C 7.038587 12.807889 10.088238 -0.025957 C 12.566590 6.646063 1.221130 -0.526650 C 12.534181 8.051246 0.716458 0.243973 C 12.333731 9.229186 1.442762 -0.156039 C 12.428203 10.256098 0.521142 0.255149 C 12.320281 11.732042 0.673671 -0.529709 C 9.714598 8.156859 3.036980 -0.524407 C 10.936741 8.850386 3.548634 0.251057 C 12.050476 9.338495 2.881944 -0.156116 C 12.845631 9.935210 3.864434 0.242177 C 14.133565 10.670454 3.721751 -0.533699 C 9.844558 6.780719 16.477998 0.573311 C 8.823998 6.080504 17.334633 -0.020855 C 8.842310 4.705068 17.450283 -0.123963 C 7.938260 4.067164 0.378996 -0.130461 C 7.021572 6.167459 1.015967 -0.109311 C 7.895319 6.806595 0.156647 -0.119872 C 6.032611 4.083534 2.002037 0.583462 C 7.038587 4.794311 1.136988 -0.025957 C 4.464340 2.155037 16.681370 -0.526650 C 4.431931 0.749854 17.186042 0.243973 C 4.231481 17.174114 16.459738 -0.156039 C 4.325953 16.147202 17.381358 0.255149 C 4.218031 14.671258 17.228829 -0.529709 C 1.612348 0.644241 14.865520 -0.524407 C 2.834491 17.552914 14.353866 0.251057 C 3.948226 17.064805 15.020556 -0.156116 C 4.743381 16.468090 14.038066 0.242177 C 6.031315 15.732846 14.180749 -0.533699 C 1.742308 2.020381 1.424502 0.573311 C 0.721748 2.720596 0.567867 -0.020855 C 0.740060 4.096032 0.452217 -0.123963 C 16.040510 4.733936 17.523504 -0.130461 C 15.123822 2.633641 16.886533 -0.109311 C 15.997569 1.994505 17.745853 -0.119872 C 14.134861 4.717566 15.900463 0.583462 C 15.140837 4.006789 16.765512 -0.025956 C 3.637910 10.956137 16.681370 -0.526649 C 3.670319 9.550954 17.186042 0.243973 C 3.870769 8.373014 16.459738 -0.156039 C 3.776297 7.346102 17.381358 0.255149 C 3.884219 5.870158 17.228829 -0.529709 C 6.489902 9.445341 14.865520 -0.524407 C 5.267759 8.751814 14.353866 0.251057 C 4.154024 8.263705 15.020556 -0.156116 C 3.358869 7.666990 14.038066 0.242177 C 2.070935 6.931746 14.180749 -0.533699 C 6.359942 10.821481 1.424502 0.573311 C 7.380502 11.521696 0.567867 -0.020855 C 7.362190 12.897132 0.452217 -0.123963 C 8.266240 13.535036 17.523504 -0.130461 C 9.182928 11.434741 16.886533 -0.109311 C 8.309181 10.795605 17.745853 -0.119872 C 10.171889 13.518666 15.900463 0.583462 C 9.165913 12.807889 16.765512 -0.025957 C 11.740160 15.447163 1.221130 -0.526649 C 11.772569 16.852346 0.716458 0.243973 C 11.973019 0.428086 1.442762 -0.156039 C 11.878547 1.454998 0.521142 0.255149 C 11.986469 2.930942 0.673671 -0.529709 C 14.592152 16.957959 3.036980 -0.524407 C 13.370009 0.049286 3.548634 0.251057 C 12.256274 0.537395 2.881944 -0.156116 C 11.461119 1.134110 3.864434 0.242177 C 10.173185 1.869354 3.721751 -0.533699 C 14.462192 15.581819 16.477998 0.573311 C 15.482752 14.881604 17.334633 -0.020855 C 15.464440 13.506168 17.450283 -0.123963 C 0.163990 12.868264 0.378996 -0.130461 C 1.080678 14.968559 1.015967 -0.109311 C 0.206931 15.607695 0.156647 -0.119872 C 2.069639 12.884634 2.002037 0.583462 C 1.063663 13.595411 1.136988 -0.025957 C 11.740160 2.155037 10.172380 -0.526649 C 11.772569 0.749854 9.667708 0.243973 C 11.973019 17.174114 10.394012 -0.156039 C 11.878547 16.147202 9.472392 0.255149 C 11.986469 14.671258 9.624921 -0.529709 C 14.592152 0.644241 11.988230 -0.524407 C 13.370009 17.552914 12.499884 0.251057 C 12.256274 17.064805 11.833194 -0.156116 C 11.461119 16.468090 12.815684 0.242177 C 10.173185 15.732846 12.673001 -0.533699 C 14.462192 2.020381 7.526748 0.573311 C 15.482752 2.720596 8.383383 -0.020855 C 15.464440 4.096032 8.499033 -0.123963 C 0.163990 4.733936 9.330246 -0.130461 C 1.080678 2.633641 9.967217 -0.109311 C 0.206931 1.994505 9.107897 -0.119872 C 2.069639 4.717566 10.953287 0.583462 C 1.063663 4.006789 10.088238 -0.025957 C 3.637910 6.646063 7.730120 -0.526650 C 3.670319 8.051246 8.234792 0.243973 C 3.870769 9.229186 7.508488 -0.156039 C 3.776297 10.256098 8.430108 0.255149 C 3.884219 11.732042 8.277579 -0.529709 C 6.489902 8.156859 5.914270 -0.524407 C 5.267759 8.850386 5.402616 0.251057 C 4.154024 9.338495 6.069306 -0.156116 C 3.358869 9.935210 5.086816 0.242177 C 2.070935 10.670454 5.229499 -0.533699 C 6.359942 6.780719 10.375752 0.573311 C 7.380502 6.080504 9.519117 -0.020855 C 7.362190 4.705068 9.403467 -0.123962 C 8.266240 4.067164 8.572254 -0.130461 C 9.182928 6.167459 7.935283 -0.109310 C 8.309181 6.806595 8.794603 -0.119872 C 10.171889 4.083534 6.949213 0.583462 C 9.165913 4.794311 7.814262 -0.025957 N 4.637728 17.143839 9.531828 -0.236989 N 4.557840 0.889967 9.622415 -0.189577 N 4.148676 1.017231 3.893615 -0.237534 N 2.994268 0.353980 4.107908 -0.182283 N 12.739978 9.259461 8.370672 -0.236989 N 12.660090 7.911133 8.280085 -0.189577 N 12.250926 7.783869 14.008885 -0.237534 N 11.096518 8.447120 13.794592 -0.182283 N 12.739978 8.342739 17.321922 -0.236989 N 12.660090 9.691067 17.231335 -0.189577 N 12.250926 9.818331 5.057635 -0.237534 N 11.096518 9.155080 4.843342 -0.182283 N 4.637728 0.458361 0.580578 -0.236989 N 4.557840 16.712233 0.671165 -0.189577 N 4.148676 16.584969 12.844865 -0.237534 N 2.994268 17.248220 13.059158 -0.182283 N 3.464522 9.259461 0.580578 -0.236989 N 3.544410 7.911133 0.671165 -0.189577 N 3.953574 7.783869 12.844865 -0.237534 N 5.107982 8.447120 13.059158 -0.182283 N 11.566772 17.143839 17.321922 -0.236989 N 11.646660 0.889967 17.231335 -0.189577 N 12.055824 1.017231 5.057635 -0.237534 N 13.210232 0.353980 4.843342 -0.182283 N 11.566772 0.458361 8.370672 -0.236989 N 11.646660 16.712233 8.280085 -0.189577 N 12.055824 16.584969 14.008885 -0.237534 N 13.210232 17.248220 13.794592 -0.182283 N 3.464522 8.342739 9.531828 -0.236989 N 3.544410 9.691067 9.622415 -0.189577 N 3.953574 9.818331 3.893615 -0.237534 N 5.107982 9.155080 4.107908 -0.182283 O 2.800138 14.897622 10.598101 -0.569146 O 1.536349 16.737052 10.772650 -0.579226 O 14.133079 11.621148 7.070234 -0.585156 O 13.378921 13.532395 6.234725 -0.585032 O 10.902388 11.505678 7.304399 -0.569146 O 9.638599 9.666248 7.129850 -0.579226 O 6.030829 14.782152 10.832266 -0.585156 O 5.276671 12.870905 11.667775 -0.585032 O 10.902388 6.096522 16.255649 -0.569146 O 9.638599 7.935952 16.081100 -0.579226 O 6.030829 2.820048 1.881016 -0.585156 O 5.276671 4.731295 2.716525 -0.585032 O 2.800138 2.704578 1.646851 -0.569146 O 1.536349 0.865148 1.821400 -0.579226 O 14.133079 5.981052 16.021484 -0.585156 O 13.378921 4.069805 15.185975 -0.585032 O 5.302112 11.505678 1.646851 -0.569146 O 6.565901 9.666248 1.821400 -0.579227 O 10.173671 14.782152 16.021484 -0.585156 O 10.927829 12.870905 15.185975 -0.585032 O 13.404362 14.897622 16.255649 -0.569146 O 14.668151 16.737052 16.081100 -0.579226 O 2.071421 11.621148 1.881016 -0.585156 O 2.825579 13.532395 2.716525 -0.585032 O 13.404362 2.704578 7.304399 -0.569146 O 14.668151 0.865148 7.129850 -0.579226 O 2.071421 5.981052 10.832266 -0.585156 O 2.825579 4.069805 11.667775 -0.585032 O 5.302112 6.096522 10.598101 -0.569146 O 6.565901 7.935952 10.772650 -0.579226 O 10.173671 2.820048 7.070234 -0.585156 O 10.927829 4.731295 6.234725 -0.585032 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 Zn 4.452835 15.827370 11.046380 0.773035 102.415948 0.19780453E+04 0.63890356E+05 17.878056 14.566051 0.291663 1.936855 0.996842 48.443989 133.689326 0.471442 0.402234 -1.141139 0.010930 -0.094494 -0.026584 0.098769 0.005452 0.016004 0.028407 0.003228 -0.112695 -0.051886 0.014341 0.037546 21.581419 20.025455 -5.141807 0.202119 17.760401 0.030775 26.958400 0.000001 2 Zn 12.555085 10.575930 6.856120 0.773035 102.415943 0.19780452E+04 0.63890350E+05 17.878055 14.566050 0.291663 1.936855 0.996842 48.443988 133.689321 0.471442 0.402234 -1.141139 0.010930 0.094494 0.026584 0.098769 -0.005452 -0.016004 0.028407 0.003228 -0.112695 -0.051886 0.014341 0.037546 21.581418 20.025455 5.141806 -0.202120 17.760400 0.030774 26.958399 0.000001 3 Zn 12.555085 7.026270 15.807370 0.773035 102.415945 0.19780452E+04 0.63890352E+05 17.878055 14.566051 0.291664 1.936855 0.996842 48.443988 133.689323 0.471442 0.402234 -1.141139 0.010930 -0.094494 0.026584 0.098769 0.005452 -0.016004 -0.028407 0.003228 -0.112695 -0.051886 0.014341 0.037546 21.581419 20.025455 -5.141807 -0.202119 17.760401 -0.030775 26.958400 0.000001 4 Zn 4.452835 1.774830 2.095130 0.773035 102.415946 0.19780452E+04 0.63890353E+05 17.878056 14.566051 0.291663 1.936855 0.996842 48.443988 133.689324 0.471442 0.402234 -1.141139 0.010930 0.094494 -0.026584 0.098769 -0.005452 0.016004 -0.028407 0.003228 -0.112695 -0.051886 0.014341 0.037546 21.581419 20.025456 5.141807 0.202120 17.760401 -0.030774 26.958400 0.000001 5 Zn 3.649415 10.575930 2.095130 0.773035 102.415941 0.19780451E+04 0.63890348E+05 17.878055 14.566050 0.291663 1.936855 0.996842 48.443987 133.689318 0.471442 0.402234 -1.141139 -0.010930 0.094494 -0.026584 0.098769 0.005452 -0.016004 -0.028407 0.003228 -0.112695 -0.051886 0.014341 0.037546 21.581418 20.025455 -5.141807 -0.202120 17.760400 -0.030774 26.958399 0.000001 6 Zn 11.751665 15.827370 15.807370 0.773035 102.415944 0.19780452E+04 0.63890353E+05 17.878055 14.566051 0.291663 1.936855 0.996842 48.443988 133.689324 0.471442 0.402234 -1.141139 -0.010930 -0.094494 0.026584 0.098769 -0.005452 0.016004 -0.028407 0.003228 -0.112695 -0.051886 0.014341 0.037546 21.581419 20.025455 5.141807 0.202119 17.760401 -0.030775 26.958399 0.000001 7 Zn 11.751665 1.774830 6.856120 0.773035 102.415942 0.19780451E+04 0.63890349E+05 17.878055 14.566050 0.291664 1.936855 0.996842 48.443987 133.689321 0.471442 0.402234 -1.141139 -0.010930 0.094494 0.026584 0.098769 0.005452 0.016004 0.028407 0.003228 -0.112695 -0.051886 0.014341 0.037546 21.581418 20.025455 -5.141807 0.202120 17.760401 0.030774 26.958399 0.000001 8 Zn 3.649415 7.026270 11.046380 0.773035 102.415948 0.19780453E+04 0.63890355E+05 17.878056 14.566051 0.291663 1.936855 0.996842 48.443989 133.689326 0.471442 0.402234 -1.141139 -0.010930 -0.094494 -0.026584 0.098769 -0.005452 -0.016004 0.028407 0.003228 -0.112695 -0.051886 0.014341 0.037546 21.581419 20.025456 5.141807 -0.202119 17.760401 0.030774 26.958400 0.000001 9 H 4.645830 1.330726 10.356596 0.307865 0.638180 0.39865421E+01 0.33044799E+02 1.273010 1.210624 -1.090041 2.498532 0.999626 2.360382 6.170509 0.535976 1.378649 -0.692432 0.004966 0.025440 0.039786 0.047484 0.000586 0.008018 0.006186 -0.031478 0.038030 -0.023856 0.005270 0.018585 1.291939 1.055398 0.033950 0.056582 1.262640 0.217476 1.557780 -0.000000 10 H 2.430675 0.151379 3.490987 0.297472 0.582037 0.34309732E+01 0.27826344E+02 1.250866 1.157966 -1.057323 2.476175 0.999984 2.651285 7.217067 0.515302 1.465567 -0.671293 -0.027401 -0.015897 -0.016081 0.035526 0.018453 -0.004630 0.003148 0.012811 -0.019263 -0.018602 -0.004275 0.022876 1.307292 1.291831 0.082759 0.349779 1.032590 0.041189 1.597454 0.000000 11 H 3.649253 15.000595 7.971983 0.178162 0.876272 0.64434339E+01 0.60444512E+02 1.572959 1.529371 -0.913152 2.471037 0.998997 3.280492 9.233758 0.479653 1.361255 -0.692075 -0.013175 -0.005790 0.004996 0.015234 0.001864 -0.002075 0.001636 0.002626 -0.013882 -0.005745 0.001006 0.004740 1.585289 1.825504 0.306553 -0.168022 1.600033 -0.115976 1.330330 0.000000 12 H 5.209747 14.984753 8.118784 0.179524 0.935917 0.66378908E+01 0.62500438E+02 1.623247 1.535222 -0.959960 2.452513 0.998850 3.239909 9.026193 0.488551 1.331507 -0.698501 0.012835 -0.004352 0.007220 0.015356 0.000247 0.002116 -0.000055 0.001793 -0.008448 -0.003582 0.000498 0.003084 1.676824 1.858097 -0.452442 0.318881 1.714245 -0.237528 1.458129 0.000000 13 H 4.553465 15.452971 6.774306 0.175169 0.927419 0.66607626E+01 0.61328835E+02 1.476646 1.434241 -0.853495 2.493648 0.999829 2.929306 7.480591 0.574399 1.158115 -0.740288 0.002495 -0.000209 -0.013151 0.013387 0.000938 -0.002142 0.004934 -0.003994 0.007165 -0.005444 -0.001259 0.006703 1.478045 1.207431 -0.033487 -0.030688 1.306549 -0.049585 1.920155 -0.000000 14 H 4.239097 3.344418 9.144597 0.179868 0.870681 0.62812032E+01 0.58945351E+02 1.607351 1.542145 -1.076022 2.403727 0.996500 3.365690 9.686951 0.459685 1.419839 -0.680209 -0.000671 0.007236 0.016628 0.018146 -0.003625 0.002496 -0.001362 -0.009889 0.013112 -0.008617 0.002230 0.006386 1.634363 1.366311 0.039911 -0.028233 1.687199 0.377409 1.849580 0.000000 15 H 3.391602 3.147273 7.839505 0.183892 0.963051 0.73498255E+01 0.70453510E+02 1.617813 1.591108 -0.855189 2.504147 0.999636 3.117552 8.549252 0.494683 1.291676 -0.709175 -0.014201 0.002049 -0.006869 0.015907 -0.001851 0.006971 -0.001945 0.001843 -0.009623 -0.007921 -0.000201 0.008122 1.610285 1.929670 -0.159853 0.218573 1.474646 -0.050067 1.426539 -0.000000 16 H 4.953716 3.252887 7.751782 0.178774 0.889906 0.63911655E+01 0.59559526E+02 1.565701 1.504713 -0.844400 2.504812 0.999537 3.181823 8.794288 0.494739 1.328490 -0.699492 0.009549 0.003096 -0.007900 0.012775 -0.000330 -0.003359 -0.001941 0.001119 0.001760 -0.003828 -0.000263 0.004091 1.590662 1.776230 0.284082 -0.345226 1.496252 -0.115448 1.499504 -0.000000 17 H 1.555632 16.081370 5.526502 0.180844 0.884624 0.64034168E+01 0.58871653E+02 1.481259 1.446334 -0.741014 2.552177 0.999991 2.955794 7.751490 0.543820 1.225058 -0.723882 0.000624 -0.013140 -0.005464 0.014245 0.000058 -0.002537 0.002281 -0.007066 -0.001990 -0.004959 0.000028 0.004932 1.485018 1.262688 0.089033 0.020095 1.811321 0.233157 1.381046 -0.000000 18 H 0.832911 17.464903 5.675092 0.183086 0.885074 0.63382040E+01 0.58692570E+02 1.535799 1.480295 -0.852283 2.502677 0.999805 3.088453 8.391565 0.510185 1.296468 -0.706777 -0.010653 0.009284 -0.001917 0.014260 -0.000534 0.000461 -0.005431 -0.000710 -0.010331 -0.006777 0.001252 0.005525 1.552204 1.916377 -0.305618 0.130133 1.384611 -0.090784 1.355625 -0.000000 19 H 1.664202 16.880510 6.869189 0.178660 0.846324 0.60524932E+01 0.56378983E+02 1.584155 1.518752 -1.112721 2.382583 0.996729 3.402747 9.816459 0.460100 1.429127 -0.677846 0.000814 0.000923 0.014761 0.014812 0.000177 -0.000167 0.000273 0.002976 0.015240 -0.004047 -0.001045 0.005093 1.615271 1.385320 0.031040 -0.031983 1.299509 -0.138525 2.160983 -0.000000 20 H 6.632502 1.601800 4.529332 0.178853 0.947328 0.67484519E+01 0.62934999E+02 1.556352 1.487077 -0.879606 2.487497 0.999560 3.041683 8.063812 0.534471 1.228837 -0.722500 0.006728 -0.004163 -0.012750 0.015005 0.000681 -0.004065 0.005264 -0.001500 -0.005051 -0.007425 0.001254 0.006171 1.582942 1.750863 -0.073015 -0.388505 1.268191 0.097573 1.729771 0.000001 21 H 6.421843 1.666928 6.081479 0.171599 0.988384 0.71612108E+01 0.67727698E+02 1.592631 1.526609 -0.912841 2.464653 0.999400 3.108380 8.276577 0.530671 1.220396 -0.724336 0.005111 -0.004100 0.010416 0.012306 0.001625 0.004165 -0.002156 0.003478 -0.002269 -0.005490 0.000403 0.005087 1.614154 1.549605 -0.000440 0.292003 1.303813 -0.113345 1.989042 0.000000 22 H 5.869270 2.812832 5.168452 0.186518 0.914564 0.68158294E+01 0.64336100E+02 1.579740 1.544308 -0.865485 2.502647 0.999566 3.119488 8.585244 0.494527 1.312141 -0.703958 -0.004277 0.014939 -0.004596 0.016204 -0.000527 -0.001010 0.000108 0.000095 -0.023045 -0.007770 0.003343 0.004427 1.580452 1.325724 -0.012515 -0.002622 2.028426 -0.073517 1.387207 0.000000 23 H 1.361178 13.008026 9.883970 0.111316 1.181559 0.86757123E+01 0.85958735E+02 1.770784 1.665792 -0.999940 2.401034 0.998041 3.415257 9.264077 0.515411 1.199410 -0.728531 0.024680 -0.020740 0.020579 0.038246 -0.007026 0.011704 -0.003709 -0.018889 -0.013389 -0.017907 0.000969 0.016938 1.806509 2.016240 -0.353750 0.340431 1.801243 -0.169542 1.602045 -0.000000 24 H 16.037594 11.939572 8.523380 0.111624 1.162606 0.85147256E+01 0.83928126E+02 1.747439 1.646311 -1.024109 2.385935 0.998442 3.401487 9.188049 0.520577 1.193670 -0.729765 0.001177 -0.036972 0.000207 0.036991 -0.006183 0.008236 -0.005812 -0.021553 -0.018636 -0.015226 -0.002925 0.018150 1.789097 1.603198 0.062693 0.051980 2.360423 0.107845 1.403671 -0.000000 25 H 14.519232 15.468813 7.434908 0.105922 1.081835 0.80076413E+01 0.79394882E+02 1.790705 1.692229 -1.257407 2.273958 0.995144 3.805187 11.048793 0.460652 1.341050 -0.693945 -0.019678 0.021624 -0.019424 0.035101 -0.004924 0.006348 -0.005686 -0.010801 -0.010820 -0.009973 -0.002837 0.012810 1.827832 1.904264 -0.290629 0.302509 1.882601 -0.236141 1.696631 -0.000000 26 H 15.961432 16.531986 8.886801 0.110667 1.004908 0.70888448E+01 0.68542284E+02 1.740349 1.615887 -1.300985 2.258165 0.993872 3.816826 11.137596 0.458612 1.381268 -0.685156 -0.004314 0.035170 0.002844 0.035548 -0.002065 0.005162 0.002313 -0.012115 -0.026428 -0.011917 0.000994 0.010923 1.810812 1.475527 -0.004556 0.028136 2.510849 0.128332 1.446060 -0.000000 27 H 12.748080 7.470374 7.545904 0.307865 0.638180 0.39865431E+01 0.33044809E+02 1.273010 1.210625 -1.090041 2.498532 0.999626 2.360382 6.170509 0.535976 1.378649 -0.692432 0.004966 -0.025440 -0.039786 0.047484 -0.000586 -0.008018 0.006186 -0.031478 0.038030 -0.023856 0.005270 0.018585 1.291940 1.055398 -0.033950 -0.056582 1.262641 0.217476 1.557780 -0.000000 28 H 10.532925 8.649721 14.411513 0.297472 0.582037 0.34309732E+01 0.27826344E+02 1.250866 1.157966 -1.057323 2.476175 0.999984 2.651285 7.217067 0.515302 1.465567 -0.671293 -0.027401 0.015897 0.016081 0.035526 -0.018453 0.004630 0.003148 0.012811 -0.019263 -0.018602 -0.004275 0.022876 1.307292 1.291831 -0.082759 -0.349779 1.032590 0.041189 1.597454 0.000000 29 H 11.751503 11.402705 9.930517 0.178162 0.876272 0.64434334E+01 0.60444508E+02 1.572959 1.529371 -0.913151 2.471037 0.998997 3.280492 9.233759 0.479653 1.361256 -0.692075 -0.013175 0.005790 -0.004996 0.015234 -0.001864 0.002075 0.001636 0.002626 -0.013882 -0.005745 0.001006 0.004740 1.585289 1.825504 -0.306554 0.168022 1.600033 -0.115976 1.330330 0.000000 30 H 13.311997 11.418547 9.783716 0.179524 0.935917 0.66378894E+01 0.62500428E+02 1.623247 1.535222 -0.959960 2.452512 0.998850 3.239909 9.026196 0.488550 1.331508 -0.698501 0.012835 0.004352 -0.007220 0.015356 -0.000247 -0.002116 -0.000055 0.001793 -0.008448 -0.003582 0.000498 0.003084 1.676824 1.858098 0.452442 -0.318881 1.714245 -0.237528 1.458129 0.000000 31 H 12.655714 10.950329 11.128194 0.175169 0.927420 0.66607665E+01 0.61328881E+02 1.476646 1.434241 -0.853495 2.493648 0.999829 2.929307 7.480595 0.574399 1.158115 -0.740288 0.002495 0.000209 0.013151 0.013387 -0.000938 0.002142 0.004934 -0.003994 0.007165 -0.005444 -0.001259 0.006703 1.478046 1.207432 0.033487 0.030688 1.306549 -0.049585 1.920156 -0.000000 32 H 12.341347 5.456682 8.757903 0.179868 0.870681 0.62812028E+01 0.58945345E+02 1.607351 1.542145 -1.076022 2.403727 0.996500 3.365690 9.686950 0.459685 1.419838 -0.680209 -0.000671 -0.007236 -0.016628 0.018146 0.003625 -0.002496 -0.001362 -0.009889 0.013112 -0.008617 0.002230 0.006386 1.634363 1.366311 -0.039911 0.028233 1.687199 0.377409 1.849580 0.000000 33 H 11.493852 5.653827 10.062995 0.183892 0.963050 0.73498218E+01 0.70453470E+02 1.617813 1.591108 -0.855189 2.504147 0.999636 3.117551 8.549251 0.494683 1.291676 -0.709175 -0.014201 -0.002049 0.006869 0.015907 0.001851 -0.006971 -0.001945 0.001843 -0.009623 -0.007921 -0.000201 0.008122 1.610285 1.929670 0.159853 -0.218573 1.474646 -0.050067 1.426539 -0.000000 34 H 13.055966 5.548213 10.150717 0.178774 0.889906 0.63911630E+01 0.59559497E+02 1.565701 1.504712 -0.844400 2.504812 0.999537 3.181823 8.794288 0.494739 1.328490 -0.699492 0.009549 -0.003096 0.007900 0.012775 0.000330 0.003359 -0.001941 0.001119 0.001760 -0.003828 -0.000263 0.004091 1.590662 1.776230 -0.284082 0.345226 1.496252 -0.115448 1.499503 -0.000000 35 H 9.657882 10.321930 12.375998 0.180844 0.884624 0.64034156E+01 0.58871637E+02 1.481259 1.446334 -0.741015 2.552177 0.999991 2.955794 7.751489 0.543820 1.225058 -0.723882 0.000624 0.013140 0.005464 0.014245 -0.000058 0.002537 0.002281 -0.007066 -0.001990 -0.004959 0.000028 0.004932 1.485018 1.262688 -0.089033 -0.020095 1.811320 0.233157 1.381046 -0.000000 36 H 8.935161 8.938397 12.227408 0.183086 0.885073 0.63382025E+01 0.58692554E+02 1.535799 1.480295 -0.852283 2.502677 0.999805 3.088453 8.391566 0.510185 1.296468 -0.706777 -0.010653 -0.009284 0.001917 0.014260 0.000534 -0.000461 -0.005431 -0.000710 -0.010331 -0.006777 0.001252 0.005525 1.552204 1.916377 0.305617 -0.130133 1.384611 -0.090784 1.355625 -0.000000 37 H 9.766452 9.522790 11.033311 0.178660 0.846324 0.60524924E+01 0.56378976E+02 1.584155 1.518752 -1.112721 2.382583 0.996729 3.402747 9.816460 0.460100 1.429128 -0.677846 0.000814 -0.000923 -0.014761 0.014812 -0.000177 0.000167 0.000273 0.002976 0.015240 -0.004047 -0.001045 0.005092 1.615271 1.385320 -0.031040 0.031983 1.299509 -0.138525 2.160983 -0.000000 38 H 14.734752 7.199300 13.373167 0.178853 0.947328 0.67484484E+01 0.62934959E+02 1.556352 1.487077 -0.879606 2.487497 0.999560 3.041683 8.063812 0.534471 1.228837 -0.722500 0.006728 0.004163 0.012750 0.015005 -0.000681 0.004065 0.005264 -0.001500 -0.005051 -0.007425 0.001254 0.006171 1.582942 1.750863 0.073015 0.388505 1.268191 0.097573 1.729770 0.000001 39 H 14.524093 7.134172 11.821021 0.171599 0.988384 0.71612109E+01 0.67727697E+02 1.592631 1.526609 -0.912841 2.464653 0.999400 3.108380 8.276576 0.530671 1.220395 -0.724336 0.005111 0.004100 -0.010416 0.012306 -0.001625 -0.004165 -0.002156 0.003478 -0.002269 -0.005490 0.000403 0.005087 1.614153 1.549605 0.000440 -0.292003 1.303813 -0.113345 1.989042 0.000000 40 H 13.971520 5.988268 12.734048 0.186518 0.914564 0.68158296E+01 0.64336102E+02 1.579740 1.544308 -0.865485 2.502647 0.999566 3.119488 8.585244 0.494527 1.312141 -0.703958 -0.004277 -0.014939 0.004596 0.016204 0.000527 0.001010 0.000108 0.000095 -0.023045 -0.007770 0.003343 0.004427 1.580452 1.325724 0.012516 0.002622 2.028427 -0.073517 1.387207 0.000000 41 H 9.463428 13.395274 8.018530 0.111316 1.181559 0.86757145E+01 0.85958773E+02 1.770786 1.665793 -0.999940 2.401034 0.998041 3.415257 9.264082 0.515410 1.199412 -0.728530 0.024680 0.020740 -0.020579 0.038246 0.007026 -0.011704 -0.003709 -0.018889 -0.013389 -0.017907 0.000969 0.016938 1.806511 2.016242 0.353750 -0.340432 1.801244 -0.169542 1.602046 -0.000000 42 H 7.935344 14.463728 9.379120 0.111624 1.162606 0.85147243E+01 0.83928111E+02 1.747439 1.646311 -1.024109 2.385935 0.998442 3.401487 9.188049 0.520577 1.193670 -0.729765 0.001177 0.036972 -0.000207 0.036991 0.006183 -0.008236 -0.005812 -0.021553 -0.018636 -0.015226 -0.002925 0.018150 1.789097 1.603198 -0.062693 -0.051980 2.360422 0.107845 1.403671 -0.000000 43 H 6.416982 10.934487 10.467592 0.105922 1.081835 0.80076373E+01 0.79394836E+02 1.790705 1.692229 -1.257407 2.273958 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0.68542281E+02 1.740349 1.615887 -1.300985 2.258166 0.993872 3.816826 11.137596 0.458612 1.381268 -0.685156 0.004314 -0.035170 -0.002844 0.035548 -0.002065 0.005162 0.002313 -0.012115 -0.026428 -0.011917 0.000994 0.010923 1.810812 1.475527 -0.004556 0.028136 2.510849 0.128332 1.446060 -0.000000 135 H 3.456420 10.131826 10.356596 0.307865 0.638180 0.39865431E+01 0.33044811E+02 1.273010 1.210625 -1.090041 2.498532 0.999626 2.360382 6.170510 0.535976 1.378650 -0.692432 -0.004966 0.025440 0.039786 0.047484 -0.000586 -0.008018 0.006186 -0.031478 0.038030 -0.023856 0.005270 0.018585 1.291940 1.055398 -0.033950 -0.056582 1.262641 0.217476 1.557781 -0.000000 136 H 5.671575 8.952479 3.490987 0.297472 0.582037 0.34309738E+01 0.27826349E+02 1.250866 1.157966 -1.057323 2.476175 0.999984 2.651285 7.217066 0.515302 1.465566 -0.671294 0.027401 -0.015897 -0.016081 0.035526 -0.018453 0.004630 0.003148 0.012811 -0.019263 -0.018602 -0.004275 0.022876 1.307291 1.291831 -0.082759 -0.349779 1.032590 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8.530904 7.230231 0.185698 2.106419 0.995870 28.024818 74.512379 0.700928 0.361787 -1.133641 0.020865 0.023038 -0.019380 0.036629 0.014643 -0.006060 0.029638 0.124469 -0.092198 -0.071097 -0.008270 0.079366 9.465149 14.514725 1.594278 2.705737 7.270394 -0.173726 6.610328 0.000000 350 O 14.668151 16.737052 16.081100 -0.579226 32.662676 0.51147501E+03 0.12081099E+05 7.951332 6.911610 1.028219 2.387022 0.997971 27.156770 69.582215 0.740387 0.350240 -1.151943 -0.004805 -0.016369 0.009006 0.019291 0.003739 -0.030590 0.002073 -0.141358 0.132592 -0.099412 0.048100 0.051312 8.581433 6.850186 0.755017 0.611339 10.956895 -2.865650 7.937218 -0.000000 351 O 2.071421 11.621148 1.881016 -0.585156 38.623240 0.54025229E+03 0.13018376E+05 9.091613 7.155654 0.303206 2.141208 0.997157 27.961974 73.868838 0.715175 0.355413 -1.140523 0.020898 0.048897 0.023669 0.058206 -0.041385 -0.028948 0.002033 -0.037877 -0.123903 -0.059376 -0.009667 0.069042 10.881492 9.931130 -5.500426 0.693783 16.300530 -0.932754 6.412817 0.000001 352 O 2.825579 13.532395 2.716525 -0.585032 27.905086 0.44738920E+03 0.10255587E+05 7.050701 6.397212 0.838132 2.288612 0.999753 27.847486 71.103820 0.778940 0.343026 -1.153886 -0.013644 -0.026271 -0.017591 0.034435 0.055015 -0.042915 0.036755 0.086108 0.097753 -0.105996 0.031954 0.074042 7.232041 6.988553 0.762980 2.033340 7.205192 1.144640 7.502376 -0.000000 353 O 13.404362 2.704578 7.304399 -0.569146 35.035508 0.54185536E+03 0.13087717E+05 8.530906 7.230232 0.185698 2.106419 0.995870 28.024822 74.512394 0.700928 0.361787 -1.133641 0.020865 -0.023038 -0.019380 0.036629 -0.014643 -0.006060 -0.029637 0.124469 -0.092198 -0.071097 -0.008270 0.079366 9.465151 14.514729 -1.594278 2.705738 7.270395 0.173726 6.610330 0.000000 354 O 14.668151 0.865148 7.129850 -0.579226 32.662673 0.51147498E+03 0.12081098E+05 7.951332 6.911610 1.028219 2.387022 0.997971 27.156769 69.582212 0.740387 0.350240 -1.151943 -0.004805 0.016369 0.009006 0.019291 -0.003739 -0.030590 -0.002073 -0.141358 0.132592 -0.099412 0.048100 0.051312 8.581432 6.850185 -0.755017 0.611338 10.956895 2.865649 7.937217 -0.000000 355 O 2.071421 5.981052 10.832266 -0.585156 38.623239 0.54025228E+03 0.13018376E+05 9.091613 7.155654 0.303206 2.141208 0.997157 27.961974 73.868837 0.715175 0.355413 -1.140523 0.020898 -0.048897 0.023669 0.058206 0.041385 -0.028948 -0.002033 -0.037877 -0.123903 -0.059376 -0.009667 0.069042 10.881492 9.931130 5.500426 0.693783 16.300529 0.932753 6.412817 0.000001 356 O 2.825579 4.069805 11.667775 -0.585032 27.905088 0.44738923E+03 0.10255588E+05 7.050702 6.397212 0.838132 2.288612 0.999753 27.847485 71.103820 0.778940 0.343026 -1.153886 -0.013644 0.026271 -0.017591 0.034435 -0.055015 -0.042915 -0.036755 0.086108 0.097753 -0.105996 0.031954 0.074042 7.232041 6.988554 -0.762980 2.033340 7.205193 -1.144640 7.502377 -0.000000 357 O 5.302112 6.096522 10.598101 -0.569146 35.035500 0.54185523E+03 0.13087713E+05 8.530904 7.230231 0.185698 2.106419 0.995870 28.024820 74.512384 0.700928 0.361787 -1.133641 0.020865 0.023038 0.019380 0.036629 0.014643 0.006060 -0.029638 0.124469 -0.092198 -0.071097 -0.008270 0.079366 9.465149 14.514726 1.594278 -2.705737 7.270394 0.173726 6.610328 0.000000 358 O 6.565901 7.935952 10.772650 -0.579226 32.662675 0.51147501E+03 0.12081099E+05 7.951332 6.911610 1.028219 2.387022 0.997971 27.156770 69.582215 0.740387 0.350240 -1.151943 -0.004805 -0.016369 -0.009006 0.019291 0.003739 0.030590 -0.002073 -0.141358 0.132592 -0.099412 0.048100 0.051312 8.581433 6.850185 0.755017 -0.611339 10.956895 2.865649 7.937217 -0.000000 359 O 10.173671 2.820048 7.070234 -0.585156 38.623241 0.54025232E+03 0.13018377E+05 9.091613 7.155654 0.303206 2.141208 0.997157 27.961975 73.868840 0.715175 0.355413 -1.140523 0.020898 0.048897 -0.023669 0.058206 -0.041385 0.028948 -0.002033 -0.037877 -0.123903 -0.059376 -0.009667 0.069042 10.881492 9.931130 -5.500426 -0.693783 16.300530 0.932753 6.412817 0.000001 360 O 10.927829 4.731295 6.234725 -0.585032 27.905093 0.44738933E+03 0.10255591E+05 7.050703 6.397213 0.838131 2.288612 0.999753 27.847486 71.103826 0.778939 0.343026 -1.153886 -0.013644 -0.026271 0.017591 0.034435 0.055015 0.042915 -0.036755 0.086108 0.097753 -0.105996 0.031954 0.074042 7.232042 6.988555 0.762980 -2.033340 7.205194 -1.144641 7.502378 0.000000 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 0.000092 The total net atomic charge of the unit cell is -0.000020 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= 113652 The rms potential error without charges in kcal/mol is= 5.59649 The rms potential error with partial charges in kcal/mol is= 1.27061 The RRMSE value at monopole order= 0.22704 The rms potential error with partial charges and cloud penetration in kcal/mol is= 1.26556 The RRMSE value at monopole order with cloud penetration is= 0.22613 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.45130 The RRMSE value at dipole order= 0.08064 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.44885 The RRMSE value at dipole order with cloud penetration= 0.08020 ****************************************************** 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.