88 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 11.615100 0.000000 0.000000 }, { 0.000000 15.648000 0.000000 }, { -1.014519 0.000000 18.134644 }] Zn 10.594321 0.000000 16.664468 0.804658 Zn 0.006260 0.000000 1.470176 0.804658 H 7.721346 12.446419 16.118072 0.116754 H 8.692649 12.487104 1.994811 0.113498 H 7.424483 10.510762 1.991184 0.111381 H 6.306910 10.512326 16.196051 0.110501 H 2.879235 12.446419 2.016572 0.116754 H 1.907932 12.487104 16.139833 0.113498 H 3.176098 10.510762 16.143460 0.111381 H 4.293671 10.512326 1.938593 0.110501 H 2.879235 3.201581 2.016572 0.116754 H 1.907932 3.160896 16.139833 0.113498 H 3.176098 5.137238 16.143460 0.111380 H 4.293671 5.135674 1.938593 0.110501 H 7.721346 3.201581 16.118072 0.116754 H 8.692649 3.160896 1.994811 0.113498 H 7.424483 5.137238 1.991184 0.111381 H 6.306910 5.135674 16.196051 0.110501 H 1.041840 0.000000 14.554865 0.106320 H 8.804319 0.000000 14.324555 0.110485 H 1.252126 0.000000 12.311610 0.131090 H 8.892003 0.000000 12.030523 0.128408 H 9.558741 0.000000 3.579779 0.106320 H 1.796262 0.000000 3.810089 0.110485 H 9.348455 0.000000 5.823034 0.131090 H 1.708578 0.000000 6.104121 0.128408 C 8.883228 12.610723 0.000000 -0.026720 C 9.854398 13.839091 0.018135 0.608657 C 6.535163 9.039850 -0.009067 -0.015628 C 7.278123 10.338634 -0.001813 0.103240 C 7.463440 12.072432 16.928690 -0.106357 C 8.462314 12.078691 1.191446 -0.107933 C 7.673852 10.901962 1.187819 -0.153766 C 6.612190 10.889443 16.988534 -0.157912 C 2.731872 12.610723 0.000000 -0.026720 C 1.760702 13.839091 -0.018135 0.608657 C 5.079937 9.039850 0.009067 -0.015628 C 4.336977 10.338634 0.001813 0.103241 C 3.137141 12.072432 1.205954 -0.106357 C 2.138267 12.078691 16.943198 -0.107933 C 2.926729 10.901962 16.946825 -0.153766 C 3.988391 10.889443 1.146110 -0.157911 C 2.731872 3.037277 0.000000 -0.026721 C 1.760702 1.808909 -0.018135 0.608658 C 5.079937 6.608150 0.009067 -0.015628 C 4.336977 5.309366 0.001813 0.103240 C 3.137141 3.575568 1.205954 -0.106357 C 2.138267 3.569309 16.943198 -0.107933 C 2.926729 4.746038 16.946825 -0.153766 C 3.988391 4.758557 1.146110 -0.157912 C 8.883228 3.037277 0.000000 -0.026720 C 9.854398 1.808909 0.018135 0.608657 C 6.535163 6.608150 -0.009067 -0.015628 C 7.278123 5.309366 -0.001813 0.103241 C 7.463440 3.575568 16.928690 -0.106357 C 8.462314 3.569309 1.191446 -0.107933 C 7.673852 4.746038 1.187819 -0.153766 C 6.612190 4.758557 16.988534 -0.157912 C 0.261734 0.000000 14.048909 0.118411 C 9.639143 0.000000 13.914712 0.099072 C 0.398729 0.000000 12.679743 -0.165921 C -0.694786 0.000000 11.840109 0.065822 C 9.684840 0.000000 12.516531 -0.164089 C -0.593042 0.000000 10.334934 0.251631 C 10.338847 0.000000 4.085735 0.118411 C 0.961438 0.000000 4.219932 0.099072 C 10.201852 0.000000 5.454901 -0.165921 C -0.319733 0.000000 6.294535 0.065822 C 0.915741 0.000000 5.618113 -0.164090 C -0.421477 0.000000 7.799710 0.251625 C 7.147313 7.824000 0.052590 0.026151 C 3.453268 7.824000 18.082054 0.026151 Br 9.068189 7.824000 -0.011243 -0.092196 Br 2.546911 7.824000 0.011243 -0.092196 N 10.726888 0.000000 14.701756 -0.155066 N 0.612666 0.000000 9.769133 -0.144794 N 9.877047 0.000000 9.662138 -0.126466 N -0.126307 0.000000 3.432888 -0.155066 N 9.987915 0.000000 8.365511 -0.144768 N 0.723534 0.000000 8.472506 -0.126440 O 9.155481 14.222467 17.037498 -0.542855 O 10.201916 14.225597 1.135229 -0.549630 O 1.445100 14.222467 1.097146 -0.542855 O 0.398665 14.225597 16.999415 -0.549630 O 1.445100 1.425533 1.097146 -0.542855 O 0.398665 1.422403 16.999415 -0.549630 O 9.155481 1.425533 17.037498 -0.542855 O 10.201916 1.422403 1.135229 -0.549630 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 10.594321 0.000000 16.664468 0.804658 111.504682 0.20627433E+04 0.67157637E+05 18.862570 14.792987 0.362101 1.964170 0.995872 47.681877 131.020469 0.472888 0.397830 -1.147189 -0.005455 -0.000000 -0.021497 0.022178 0.000000 0.015776 0.000000 0.012323 -0.293456 -0.099429 0.042748 0.056681 25.876937 23.722840 -0.000000 -1.742902 27.865120 -0.000000 26.042852 -0.000002 2 Zn 0.006260 0.000000 1.470176 0.804658 111.504692 0.20627434E+04 0.67157642E+05 18.862572 14.792987 0.362101 1.964170 0.995872 47.681878 131.020474 0.472888 0.397830 -1.147189 0.005455 0.000000 0.021497 0.022178 0.000000 0.015776 -0.000000 0.012323 -0.293456 -0.099429 0.042748 0.056681 25.876940 23.722842 0.000000 -1.742903 27.865122 -0.000000 26.042857 -0.000002 3 H 7.721346 12.446419 16.118072 0.116754 1.145497 0.82667527E+01 0.80342689E+02 1.687413 1.589787 -0.973690 2.412671 0.998653 3.267741 8.574576 0.549693 1.146500 -0.742125 0.011533 0.015274 -0.036136 0.040892 0.006902 -0.000043 -0.001736 -0.004009 0.053197 -0.016084 -0.001781 0.017865 1.739548 1.559799 0.288588 -0.234742 1.712439 -0.338820 1.946406 -0.000002 4 H 8.692649 12.487104 1.994811 0.113498 1.154025 0.83383553E+01 0.81300961E+02 1.702579 1.600775 -1.013093 2.393689 0.998259 3.304757 8.716328 0.545104 1.152422 -0.740372 0.007745 0.016519 0.034022 0.038605 0.005589 -0.001202 0.001340 -0.006696 0.052730 -0.015392 -0.002290 0.017682 1.762376 1.553417 0.305078 0.220049 1.780974 0.380423 1.952737 -0.000001 5 H 7.424483 10.510762 1.991184 0.111381 1.201246 0.91296667E+01 0.91212197E+02 1.777631 1.703326 -0.797356 2.499240 0.999560 3.294565 8.844996 0.514442 1.191713 -0.732945 -0.008779 -0.015762 0.034529 0.038959 0.012014 -0.001021 -0.001362 -0.011745 0.045082 -0.020886 0.005555 0.015331 1.793464 1.627479 0.228522 -0.179011 1.771888 -0.269566 1.981024 0.000003 6 H 6.306910 10.512326 16.196051 0.110501 1.211297 0.92650606E+01 0.92955567E+02 1.789938 1.717299 -0.795660 2.496881 0.999510 3.326093 8.964013 0.511451 1.193645 -0.732259 -0.012809 -0.014493 -0.032154 0.037524 0.012562 0.002900 0.001442 -0.008655 0.041928 -0.020343 0.005360 0.014983 1.807186 1.679926 0.242106 0.215342 1.753228 0.241024 1.988405 0.000003 7 H 2.879235 12.446419 2.016572 0.116754 1.145496 0.82667520E+01 0.80342684E+02 1.687413 1.589787 -0.973690 2.412671 0.998653 3.267741 8.574577 0.549693 1.146501 -0.742125 -0.011533 0.015274 0.036136 0.040892 -0.006902 -0.000042 0.001736 -0.004009 0.053197 -0.016084 -0.001781 0.017865 1.739548 1.559799 -0.288588 -0.234742 1.712440 0.338820 1.946406 -0.000002 8 H 1.907932 12.487104 16.139833 0.113498 1.154025 0.83383589E+01 0.81301001E+02 1.702579 1.600775 -1.013093 2.393688 0.998259 3.304758 8.716330 0.545104 1.152422 -0.740372 -0.007745 0.016519 -0.034022 0.038605 -0.005589 -0.001202 -0.001340 -0.006696 0.052730 -0.015392 -0.002289 0.017682 1.762376 1.553417 -0.305078 0.220049 1.780974 -0.380423 1.952737 -0.000001 9 H 3.176098 10.510762 16.143460 0.111381 1.201246 0.91296640E+01 0.91212157E+02 1.777630 1.703325 -0.797356 2.499240 0.999560 3.294565 8.844994 0.514442 1.191712 -0.732945 0.008779 -0.015762 -0.034529 0.038959 -0.012014 -0.001021 0.001362 -0.011745 0.045082 -0.020886 0.005555 0.015331 1.793463 1.627479 -0.228522 -0.179011 1.771887 0.269565 1.981023 0.000003 10 H 4.293671 10.512326 1.938593 0.110501 1.211297 0.92650638E+01 0.92955605E+02 1.789938 1.717299 -0.795660 2.496881 0.999510 3.326094 8.964015 0.511451 1.193644 -0.732259 0.012809 -0.014493 0.032154 0.037524 -0.012562 0.002900 -0.001442 -0.008655 0.041928 -0.020343 0.005360 0.014983 1.807186 1.679926 -0.242106 0.215342 1.753228 -0.241024 1.988405 0.000003 11 H 2.879235 3.201581 2.016572 0.116754 1.145496 0.82667510E+01 0.80342666E+02 1.687413 1.589787 -0.973690 2.412671 0.998653 3.267741 8.574575 0.549693 1.146500 -0.742125 -0.011533 -0.015274 0.036136 0.040892 0.006902 -0.000043 -0.001736 -0.004009 0.053197 -0.016084 -0.001781 0.017865 1.739548 1.559799 0.288588 -0.234742 1.712439 -0.338819 1.946405 -0.000002 12 H 1.907932 3.160896 16.139833 0.113498 1.154025 0.83383588E+01 0.81301001E+02 1.702579 1.600775 -1.013093 2.393689 0.998259 3.304758 8.716330 0.545104 1.152422 -0.740372 -0.007745 -0.016519 -0.034022 0.038605 0.005589 -0.001202 0.001340 -0.006696 0.052730 -0.015392 -0.002289 0.017682 1.762376 1.553417 0.305078 0.220049 1.780974 0.380423 1.952737 -0.000001 13 H 3.176098 5.137238 16.143460 0.111380 1.201247 0.91296746E+01 0.91212296E+02 1.777632 1.703327 -0.797356 2.499240 0.999560 3.294566 8.845000 0.514442 1.191713 -0.732944 0.008779 0.015762 -0.034529 0.038959 0.012014 -0.001021 -0.001362 -0.011745 0.045082 -0.020886 0.005555 0.015331 1.793465 1.627480 0.228522 -0.179011 1.771889 -0.269566 1.981025 0.000003 14 H 4.293671 5.135674 1.938593 0.110501 1.211298 0.92650712E+01 0.92955698E+02 1.789939 1.717300 -0.795660 2.496880 0.999509 3.326095 8.964019 0.511451 1.193644 -0.732259 0.012809 0.014493 0.032154 0.037523 0.012562 0.002900 0.001442 -0.008655 0.041928 -0.020343 0.005360 0.014983 1.807187 1.679927 0.242106 0.215342 1.753228 0.241024 1.988406 0.000003 15 H 7.721346 3.201581 16.118072 0.116754 1.145497 0.82667549E+01 0.80342720E+02 1.687414 1.589788 -0.973690 2.412671 0.998653 3.267741 8.574578 0.549693 1.146501 -0.742125 0.011533 -0.015274 -0.036136 0.040892 -0.006902 -0.000043 0.001736 -0.004009 0.053197 -0.016084 -0.001781 0.017865 1.739549 1.559800 -0.288588 -0.234742 1.712440 0.338820 1.946406 -0.000002 16 H 8.692649 3.160896 1.994811 0.113498 1.154024 0.83383528E+01 0.81300923E+02 1.702578 1.600775 -1.013093 2.393689 0.998259 3.304757 8.716325 0.545104 1.152422 -0.740373 0.007745 -0.016519 0.034022 0.038605 -0.005589 -0.001202 -0.001340 -0.006696 0.052730 -0.015392 -0.002290 0.017682 1.762375 1.553416 -0.305078 0.220049 1.780973 -0.380423 1.952736 -0.000001 17 H 7.424483 5.137238 1.991184 0.111381 1.201246 0.91296625E+01 0.91212134E+02 1.777629 1.703324 -0.797356 2.499240 0.999560 3.294565 8.844992 0.514443 1.191712 -0.732945 -0.008779 0.015762 0.034529 0.038959 -0.012014 -0.001021 0.001362 -0.011745 0.045082 -0.020886 0.005555 0.015331 1.793462 1.627478 -0.228521 -0.179011 1.771887 0.269565 1.981022 0.000003 18 H 6.306910 5.135674 16.196051 0.110501 1.211298 0.92650707E+01 0.92955699E+02 1.789940 1.717301 -0.795660 2.496881 0.999510 3.326094 8.964019 0.511450 1.193645 -0.732258 -0.012809 0.014493 -0.032154 0.037523 -0.012562 0.002900 -0.001442 -0.008655 0.041928 -0.020343 0.005360 0.014983 1.807188 1.679927 -0.242106 0.215342 1.753229 -0.241024 1.988407 0.000003 19 H 1.041840 0.000000 14.554865 0.106320 1.202190 0.83706795E+01 0.81421406E+02 1.743212 1.597428 -0.864033 2.476467 0.999041 3.190877 8.314279 0.550827 1.143176 -0.744359 0.043109 0.000000 0.026425 0.050564 -0.000000 0.002075 -0.000000 0.039803 0.003041 -0.020408 0.000782 0.019626 1.858217 2.071083 -0.000000 0.547296 1.399950 0.000000 2.103617 -0.000003 20 H 8.804319 0.000000 14.324555 0.110485 1.173548 0.81474187E+01 0.78594034E+02 1.706295 1.570030 -0.798261 2.509410 0.999531 3.130701 8.082637 0.559641 1.134560 -0.746925 -0.046855 0.000000 0.021776 0.051667 -0.000000 -0.000715 -0.000000 0.039207 0.008073 -0.020949 0.002658 0.018290 1.808006 2.161065 -0.000000 -0.498945 1.364781 0.000000 1.898172 -0.000003 21 H 1.252126 0.000000 12.311610 0.131090 1.295424 0.95876779E+01 0.96785182E+02 1.848123 1.726226 -1.179410 2.329788 0.996506 3.341368 8.961966 0.520592 1.165502 -0.738419 0.036300 0.000000 -0.008968 0.037391 -0.000000 0.007734 -0.000000 0.031559 -0.036427 -0.013819 -0.009708 0.023528 1.904495 2.261306 -0.000000 -0.333293 1.416094 0.000000 2.036086 -0.000006 22 H 8.892003 0.000000 12.030523 0.128408 1.307414 0.96641555E+01 0.97725603E+02 1.856150 1.730659 -1.170957 2.331184 0.996681 3.358204 9.007193 0.521160 1.162225 -0.739132 -0.038294 0.000000 -0.014838 0.041068 0.000000 -0.001807 -0.000000 0.034018 -0.041216 -0.013825 -0.010140 0.023965 1.917239 2.177755 -0.000000 0.373957 1.421470 0.000000 2.152491 -0.000006 23 H 9.558741 0.000000 3.579779 0.106320 1.202188 0.83706650E+01 0.81421230E+02 1.743210 1.597427 -0.864032 2.476468 0.999041 3.190875 8.314272 0.550827 1.143176 -0.744359 -0.043109 -0.000000 -0.026425 0.050564 -0.000000 0.002075 -0.000000 0.039803 0.003041 -0.020408 0.000782 0.019626 1.858215 2.071080 0.000000 0.547296 1.399949 0.000000 2.103615 -0.000003 24 H 1.796262 0.000000 3.810089 0.110485 1.173546 0.81474055E+01 0.78593875E+02 1.706293 1.570029 -0.798260 2.509410 0.999531 3.130699 8.082630 0.559641 1.134560 -0.746925 0.046855 -0.000000 -0.021776 0.051667 0.000000 -0.000715 -0.000000 0.039206 0.008073 -0.020949 0.002658 0.018290 1.808004 2.161063 -0.000000 -0.498945 1.364780 0.000000 1.898170 -0.000003 25 H 9.348455 0.000000 5.823034 0.131090 1.295439 0.95878186E+01 0.96786989E+02 1.848140 1.726240 -1.179420 2.329783 0.996506 3.341386 8.962042 0.520589 1.165504 -0.738419 -0.036300 -0.000000 0.008968 0.037391 0.000000 0.007735 0.000000 0.031559 -0.036429 -0.013820 -0.009708 0.023528 1.904513 2.261329 -0.000000 -0.333297 1.416105 0.000000 2.036105 -0.000006 26 H 1.708578 0.000000 6.104121 0.128408 1.307428 0.96642894E+01 0.97727323E+02 1.856166 1.730672 -1.170967 2.331179 0.996681 3.358221 9.007264 0.521157 1.162227 -0.739132 0.038294 0.000000 0.014838 0.041068 0.000000 -0.001807 0.000000 0.034018 -0.041217 -0.013826 -0.010139 0.023965 1.917255 2.177776 0.000000 0.373962 1.421480 0.000000 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-0.165340 1.982166 0.998810 24.612627 68.922999 0.615173 0.448668 -1.043711 -0.002822 -0.000000 0.007795 0.008290 0.000000 -0.001419 -0.000000 -0.197829 -0.079418 -0.085712 -0.026439 0.112151 17.215490 9.035034 -0.000000 -1.606940 5.778587 0.000000 36.832850 -0.000000 71 C 7.147313 7.824000 0.052590 0.026151 50.996353 0.49731453E+03 0.12100121E+05 12.186604 7.584601 -0.124008 1.938299 0.999238 29.259001 85.770117 0.580339 0.433776 -1.052643 0.056664 -0.000000 0.001372 0.056680 -0.000000 -0.000381 -0.000000 0.093345 -0.012060 -0.044662 -0.004023 0.048685 19.620601 14.699312 -0.000000 0.090211 37.957728 0.000000 6.204763 0.000003 72 C 3.453268 7.824000 18.082054 0.026151 50.996356 0.49731455E+03 0.12100122E+05 12.186604 7.584601 -0.124008 1.938299 0.999238 29.259002 85.770122 0.580339 0.433776 -1.052643 -0.056664 0.000000 -0.001372 0.056680 0.000000 -0.000381 -0.000000 0.093345 -0.012061 -0.044662 -0.004023 0.048685 19.620602 14.699312 -0.000000 0.090211 37.957731 0.000000 6.204763 0.000003 73 Br 9.068189 7.824000 -0.011243 -0.092196 182.660171 0.55786865E+04 0.23028876E+06 21.077676 19.641085 1.364972 2.002452 0.999949 93.840659 279.778751 0.572183 0.259317 -1.291317 0.044391 0.000000 -0.009920 0.045486 0.000000 -0.040383 -0.000000 0.943948 -1.261275 -0.421902 -0.261762 0.683664 22.998957 35.070771 0.000000 -0.090600 22.644232 0.000000 11.281868 0.000009 74 Br 2.546911 7.824000 0.011243 -0.092196 182.660259 0.55786900E+04 0.23028895E+06 21.077684 19.641092 1.364970 2.002452 0.999949 93.840672 279.778823 0.572183 0.259317 -1.291317 -0.044391 -0.000000 0.009920 0.045486 -0.000000 -0.040384 0.000000 0.943948 -1.261275 -0.421902 -0.261762 0.683664 22.998966 35.070784 0.000000 -0.090600 22.644242 0.000000 11.281871 0.000009 75 N 10.726888 0.000000 14.701756 -0.155066 34.476484 0.42408298E+03 0.96918476E+04 8.830700 6.612247 0.147228 2.117720 0.997575 25.359845 66.874151 0.693221 0.386615 -1.108372 0.008467 0.000000 -0.122427 0.122720 0.000000 0.011506 -0.000000 0.035276 -0.210353 -0.071186 0.017421 0.053765 11.365612 10.587669 -0.000000 -0.356179 5.154928 -0.000000 18.354238 -0.000002 76 N 0.612666 0.000000 9.769133 -0.144794 34.390001 0.39829528E+03 0.89628376E+04 8.756052 6.349881 0.469266 2.172842 0.999788 26.354254 69.011024 0.716982 0.379627 -1.113191 -0.184899 0.000000 -0.179488 0.257689 0.000000 -0.152326 0.000000 -0.317605 0.033939 -0.252434 0.099288 0.153146 12.456959 7.997149 -0.000000 -2.818880 5.105340 0.000000 24.268388 -0.000006 77 N 9.877047 0.000000 9.662138 -0.126466 32.851115 0.38209867E+03 0.85049318E+04 8.480077 6.205253 0.503390 2.190986 0.999705 25.928467 67.405573 0.728175 0.377898 -1.115073 0.199905 -0.000000 -0.144160 0.246464 -0.000000 0.110392 0.000000 -0.347555 0.156364 -0.241362 0.093645 0.147717 11.977236 7.458056 -0.000000 0.720058 4.966957 0.000000 23.506696 -0.000005 78 N -0.126307 0.000000 3.432888 -0.155066 34.476480 0.42408285E+03 0.96918436E+04 8.830699 6.612245 0.147228 2.117721 0.997575 25.359841 66.874127 0.693221 0.386615 -1.108372 -0.008467 -0.000000 0.122427 0.122720 -0.000000 0.011506 -0.000000 0.035276 -0.210352 -0.071186 0.017421 0.053765 11.365611 10.587666 0.000000 -0.356180 5.154927 -0.000000 18.354242 -0.000002 79 N 9.987915 0.000000 8.365511 -0.144768 34.388972 0.39828176E+03 0.89624489E+04 8.755841 6.349742 0.469313 2.172861 0.999788 26.353930 69.009639 0.716996 0.379623 -1.113195 0.184900 0.000000 0.179490 0.257691 -0.000000 -0.152329 0.000000 -0.317601 0.033947 -0.252435 0.099293 0.153143 12.456627 7.996954 -0.000000 -2.818814 5.105229 0.000000 24.267698 -0.000006 80 N 0.723534 0.000000 8.472506 -0.126440 32.850090 0.38208531E+03 0.85045516E+04 8.479863 6.205112 0.503440 2.191007 0.999705 25.928141 67.404176 0.728190 0.377894 -1.115077 -0.199906 -0.000000 0.144161 0.246465 0.000000 0.110394 -0.000000 -0.347553 0.156374 -0.241363 0.093649 0.147714 11.976897 7.457864 0.000000 0.720052 4.966844 0.000000 23.505984 -0.000005 81 O 9.155481 14.222467 17.037498 -0.542855 35.066800 0.50704815E+03 0.12030017E+05 8.580766 6.977561 0.317420 2.156924 0.997674 27.247614 71.502248 0.716968 0.360072 -1.136439 -0.001095 -0.006096 0.020472 0.021388 -0.040725 -0.035611 -0.036448 0.008126 -0.036662 -0.075689 0.028516 0.047173 10.666749 9.956011 4.854650 -3.118813 11.759425 -3.770052 10.284812 -0.000003 82 O 10.201916 14.225597 1.135229 -0.549630 36.143454 0.52176447E+03 0.12461847E+05 8.740385 7.069257 0.245235 2.129588 0.997921 27.436274 72.120380 0.713993 0.359174 -1.137713 -0.000068 -0.005193 -0.023199 0.023774 -0.037116 0.037151 0.042004 0.010890 -0.034335 -0.078607 0.035338 0.043268 10.873358 9.902539 4.860877 3.098136 12.006641 4.019671 10.710895 -0.000003 83 O 1.445100 14.222467 1.097146 -0.542855 35.066801 0.50704816E+03 0.12030017E+05 8.580766 6.977561 0.317420 2.156924 0.997674 27.247614 71.502249 0.716968 0.360072 -1.136439 0.001095 -0.006096 -0.020472 0.021388 0.040725 -0.035611 0.036448 0.008126 -0.036662 -0.075689 0.028516 0.047173 10.666750 9.956012 -4.854651 -3.118814 11.759426 3.770053 10.284813 -0.000003 84 O 0.398665 14.225597 16.999415 -0.549630 36.143457 0.52176453E+03 0.12461849E+05 8.740385 7.069258 0.245235 2.129588 0.997921 27.436275 72.120384 0.713993 0.359174 -1.137713 0.000068 -0.005193 0.023199 0.023774 0.037116 0.037151 -0.042004 0.010890 -0.034335 -0.078607 0.035338 0.043268 10.873359 9.902540 -4.860878 3.098136 12.006642 -4.019671 10.710895 -0.000003 85 O 1.445100 1.425533 1.097146 -0.542855 35.066803 0.50704819E+03 0.12030018E+05 8.580767 6.977561 0.317420 2.156924 0.997674 27.247614 71.502251 0.716968 0.360072 -1.136439 0.001095 0.006096 -0.020472 0.021388 -0.040725 -0.035611 -0.036448 0.008126 -0.036662 -0.075689 0.028516 0.047173 10.666751 9.956013 4.854651 -3.118814 11.759427 -3.770053 10.284814 -0.000003 86 O 0.398665 1.422403 16.999415 -0.549630 36.143456 0.52176451E+03 0.12461848E+05 8.740385 7.069258 0.245235 2.129588 0.997921 27.436274 72.120382 0.713993 0.359174 -1.137713 0.000068 0.005193 0.023199 0.023774 -0.037116 0.037151 0.042004 0.010890 -0.034335 -0.078607 0.035338 0.043268 10.873359 9.902540 4.860878 3.098136 12.006643 4.019671 10.710895 -0.000003 87 O 9.155481 1.425533 17.037498 -0.542855 35.066799 0.50704813E+03 0.12030017E+05 8.580766 6.977561 0.317420 2.156925 0.997674 27.247613 71.502246 0.716968 0.360072 -1.136439 -0.001095 0.006096 0.020472 0.021388 0.040725 -0.035611 0.036448 0.008126 -0.036662 -0.075689 0.028516 0.047173 10.666749 9.956011 -4.854650 -3.118813 11.759425 3.770052 10.284812 -0.000003 88 O 10.201916 1.422403 1.135229 -0.549630 36.143453 0.52176447E+03 0.12461847E+05 8.740385 7.069257 0.245235 2.129588 0.997921 27.436274 72.120380 0.713993 0.359174 -1.137713 -0.000068 0.005193 -0.023199 0.023774 0.037116 0.037151 -0.042004 0.010890 -0.034335 -0.078607 0.035338 0.043268 10.873358 9.902539 -4.860877 3.098136 12.006641 -4.019671 10.710895 -0.000003 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is -0.000123 The total net atomic charge of the unit cell is -0.000001 Accuracy of reproducing the electrostatic potential in the unit cell: The inner radius (bohr) = 5.0000 The outer radius (bohr) = 12.0000 Valid grid points have density less than (e/(bohr^3)) = 0.0001 The number of valid grid points were= 489910 The rms potential error without charges in kcal/mol is= 6.18192 The rms potential error with partial charges in kcal/mol is= 1.43211 The RRMSE value at monopole order= 0.23166 The rms potential error with partial charges and cloud penetration in kcal/mol is= 1.42992 The RRMSE value at monopole order with cloud penetration is= 0.23131 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.59888 The RRMSE value at dipole order= 0.09688 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.58855 The RRMSE value at dipole order with cloud penetration= 0.09521 ****************************************************** 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.