110 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 4.932700 0.000000 0.000000 }, { -2.466441 12.651014 0.000000 }, { 0.000000 -5.915827 18.903964 }] Zn -1.022629 6.648309 14.419377 0.989483 Zn 3.610726 -2.948624 13.929008 0.978084 Zn 1.443791 0.086878 4.484587 0.987598 Zn 1.144306 9.683811 4.974956 0.977782 Zn 4.719607 0.000000 0.000000 0.878732 Zn 0.345782 -2.957914 9.451982 0.893784 P 1.252411 -3.652776 12.306292 1.541666 P 1.339139 7.308932 16.044550 1.533707 P -1.214027 10.387963 6.597672 1.545073 P 3.805576 -0.573745 2.859414 1.532046 H 2.442113 5.223510 13.013489 0.319169 H 2.432249 4.655451 14.384026 0.304548 H -0.444495 4.241816 12.576807 0.093291 H -0.496287 3.601756 14.039974 0.085569 H 2.579756 2.262065 13.429376 0.091201 H 2.518588 2.960811 11.988894 0.099872 H -0.270350 1.276629 12.907627 0.085754 H -0.211160 2.063141 11.518185 0.091705 H 2.930983 -0.064729 12.132564 0.104606 H 2.835286 0.788979 10.779040 0.098959 H 0.175584 -0.801149 11.542760 0.084390 H 0.145491 0.102635 10.223264 0.082385 H 3.313285 -1.979119 10.601343 0.320001 H 3.508124 -1.227183 9.338558 0.316205 H -0.869714 10.964080 0.207944 0.319840 H -0.744918 5.667571 17.771617 0.320248 H 2.414982 3.665948 18.403009 0.081107 H 2.488971 4.357859 16.968198 0.084414 H -0.373959 2.742376 18.079751 0.095558 H -0.280240 3.448285 16.648721 0.101187 H 2.773606 2.139520 15.947384 0.083315 H 2.840693 1.366415 17.342497 0.086410 H -0.030134 1.306916 15.414292 0.087397 H -0.029144 0.485837 16.784830 0.094227 H 3.060707 0.039589 14.669476 0.081042 H 3.088333 -0.791183 16.030561 0.089864 H 0.101588 -0.896553 14.087234 0.301377 H 0.214056 -1.610472 15.382156 0.320424 H -0.024194 1.511677 5.890475 0.319358 H -0.034061 2.079736 4.519938 0.303364 H 2.021882 2.493371 6.327157 0.093625 H 1.970087 3.133431 4.863990 0.085864 H 0.113408 4.473122 5.474588 0.090973 H 0.052244 3.774376 6.915070 0.101655 H 2.195985 5.458558 5.996337 0.082757 H 2.255180 4.672046 7.385779 0.088875 H 0.464596 6.799916 6.771400 0.104236 H 0.368905 5.946208 8.124924 0.099656 H 2.641883 7.536336 7.361204 0.082117 H 2.611797 6.632552 8.680700 0.081569 H 0.846863 8.714306 8.302621 0.321691 H 1.041707 7.962370 9.565406 0.318545 H 1.596703 -4.228893 18.696020 0.319799 H 1.721502 1.067616 1.132347 0.320314 H -0.051323 3.069239 0.500955 0.081900 H 0.022669 2.377328 1.935766 0.083911 H 2.092421 3.992811 0.824213 0.096049 H 2.186144 3.286902 2.255243 0.100267 H 0.307267 4.595667 2.956580 0.084510 H 0.374350 5.368772 1.561467 0.087023 H 2.436214 5.428271 3.489672 0.088254 H 2.437197 6.249350 2.119134 0.095137 H 0.594333 6.695598 4.234488 0.081313 H 0.621953 7.526370 2.873403 0.089643 H 2.567898 7.631740 4.816730 0.302232 H 2.680361 8.345659 3.521808 0.321475 C -1.050723 3.891951 13.274364 -0.003815 C 3.127284 2.668449 12.712916 -0.223802 C -0.818867 1.619695 12.159030 -0.171643 C 3.457794 0.457417 11.474706 -0.211386 C -0.414368 -0.442083 10.831971 -0.002638 C -1.904092 4.085111 17.750822 0.001110 C -0.902745 3.037896 17.297127 -0.211614 C 3.388714 1.825997 16.658173 -0.156630 C -0.611697 0.839679 16.066479 -0.215617 C 3.660031 -0.321579 15.370813 -0.003137 C 1.415652 2.843236 5.629600 -0.005147 C 0.660939 4.066738 6.191048 -0.225814 C 1.647470 5.115492 6.744934 -0.164868 C 0.991411 6.277770 7.429258 -0.212098 C 2.051933 7.177270 8.071993 0.001074 C 0.562306 2.650076 1.153142 0.000538 C 1.563636 3.697291 1.606837 -0.209104 C 0.922375 4.909190 2.245791 -0.160223 C 1.854646 5.895508 2.837485 -0.216821 C 1.193655 7.056766 3.533151 -0.004105 N 2.979284 4.982016 13.720497 -0.601390 N 3.941216 -1.566699 10.075813 -0.593548 N -1.341774 5.295171 18.363311 -0.589062 N -0.384774 -1.315552 14.746982 -0.595280 N 0.512977 1.753171 5.183467 -0.599118 N 1.474798 8.301886 8.828151 -0.598869 N 1.124644 1.440016 0.540653 -0.589153 N 2.081532 8.050739 4.156982 -0.596049 O -0.715325 7.602900 12.767737 -0.843889 O 1.889213 -2.524307 13.143926 -0.849224 O -0.878111 9.159545 10.809287 -0.805860 O 4.676198 -3.608048 12.435028 -0.835298 O 3.408496 -5.470301 17.512632 -0.797867 O 0.690499 6.175662 15.210129 -0.856288 O 3.265441 -3.981116 15.535278 -0.849422 O -2.061957 7.258484 15.905795 -0.837039 O 1.751101 -0.867713 6.136227 -0.844171 O -0.577205 9.259494 5.760038 -0.850449 O 1.588329 -2.424358 8.094677 -0.806387 O 2.209761 10.343235 6.468936 -0.836160 O 3.408496 -0.445526 1.391332 -0.797650 O 3.156916 0.559525 3.693835 -0.855096 O 0.799013 10.716303 3.368686 -0.848462 O 0.404478 -0.523297 2.998169 -0.836658 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 -1.022629 6.648309 14.419377 0.989483 76.434662 0.16759809E+04 0.52064464E+05 14.939110 13.560616 0.115180 1.927245 0.998311 44.204232 120.596950 0.479195 0.411454 -1.131913 0.053547 0.053088 0.017824 0.077481 -0.022550 -0.013453 0.023601 0.014438 0.084356 -0.039962 -0.006361 0.046322 16.255832 17.604478 1.484351 -0.060788 15.188433 -1.694647 15.974587 0.000001 2 Zn 3.610726 -2.948624 13.929008 0.978084 77.883199 0.17157042E+04 0.53592167E+05 15.119294 13.721022 0.139196 1.930995 0.998258 44.478446 121.535543 0.476525 0.411492 -1.132295 -0.055298 -0.057317 -0.013654 0.080805 -0.020821 -0.016177 0.018188 0.010987 0.062911 -0.032528 -0.008076 0.040604 16.462729 17.815448 1.455086 0.134932 15.108484 -1.465518 16.464257 0.000005 3 Zn 1.443791 0.086878 4.484587 0.987598 76.611297 0.16810980E+04 0.52267192E+05 14.964703 13.583813 0.112524 1.925844 0.998296 44.270560 120.858327 0.478617 0.411606 -1.131723 0.053500 -0.053944 -0.018162 0.078116 0.022341 0.013724 0.023514 0.014438 0.082315 -0.039404 -0.006616 0.046020 16.284247 17.644364 -1.486366 0.060613 15.211177 -1.695746 15.997201 0.000002 4 Zn 1.144306 9.683811 4.974956 0.977782 77.866616 0.17151264E+04 0.53566017E+05 15.112463 13.714847 0.146224 1.933004 0.998236 44.474511 121.488991 0.476865 0.411261 -1.132530 -0.055014 0.056980 0.014085 0.080447 0.022063 0.015886 0.017821 0.010032 0.059823 -0.032992 -0.007247 0.040239 16.455479 17.807758 -1.453262 -0.135136 15.100926 -1.465739 16.457753 0.000005 5 Zn 4.719607 0.000000 0.000000 0.878732 79.416254 0.17971174E+04 0.56525270E+05 15.080486 13.822256 0.404497 2.003705 0.997707 45.236564 122.159808 0.488458 0.398669 -1.146629 -0.087716 -0.000049 0.000150 0.087716 -0.000678 -0.000134 -0.020859 0.049337 0.000332 -0.036589 0.011965 0.024624 16.523772 15.633136 -0.000515 -0.001513 12.752945 0.813808 21.185235 0.000001 6 Zn 0.345782 -2.957914 9.451982 0.893784 78.790745 0.17234665E+04 0.53657842E+05 14.972992 13.502999 0.399344 2.007806 0.997499 44.772689 120.388580 0.495892 0.396724 -1.147748 0.096936 -0.000006 0.000629 0.096938 0.000033 0.000649 -0.022328 0.041802 0.003503 -0.035197 0.014825 0.020372 16.712888 15.237038 0.003144 0.004784 11.953663 0.878348 22.947963 -0.000001 7 P 1.252411 -3.652776 12.306292 1.541666 60.675931 0.99111761E+03 0.28509340E+05 12.926775 10.333252 0.326737 1.888402 0.999878 47.406992 148.655859 0.527065 0.403999 -1.076893 0.028225 -0.015891 -0.023348 0.039929 0.005683 -0.009389 0.032088 0.040734 -0.081052 -0.051964 0.016646 0.035318 14.795643 15.637314 -0.341621 0.786502 12.044143 -2.340599 16.705473 -0.000003 8 P 1.339139 7.308932 16.044550 1.533707 60.805836 0.99535557E+03 0.28666848E+05 12.957663 10.365790 0.341187 1.889303 0.999858 47.705219 149.770085 0.525347 0.404816 -1.076160 -0.030981 0.014925 0.015654 0.037784 0.000755 -0.014036 0.026831 0.055171 -0.079024 -0.049331 0.005334 0.043996 14.772562 16.050941 -0.474168 0.485302 11.968459 -2.131937 16.298285 0.000001 9 P -1.214027 10.387963 6.597672 1.545073 60.627920 0.99026253E+03 0.28486473E+05 12.939382 10.343955 0.325201 1.887882 0.999898 47.404793 148.787774 0.525489 0.405186 -1.075806 0.028410 0.016645 0.021494 0.039322 -0.006482 0.011442 0.032550 0.042192 -0.077514 -0.052692 0.016557 0.036136 14.810088 15.654456 0.341414 -0.787817 12.053858 -2.344612 16.721949 -0.000003 10 P 3.805576 -0.573745 2.859414 1.532046 60.871493 0.99664182E+03 0.28717866E+05 12.974967 10.378580 0.337009 1.887973 0.999826 47.764532 150.073092 0.524475 0.405292 -1.075667 -0.031049 -0.015123 -0.015275 0.037763 -0.001151 0.015773 0.025421 0.056507 -0.076533 -0.048314 0.003372 0.044942 14.793428 16.078999 0.475016 -0.486365 11.981582 -2.134406 16.319702 0.000001 11 H 2.442113 5.223510 13.013489 0.319169 0.601206 0.41062883E+01 0.34711447E+02 1.282648 1.274050 -1.024348 2.525257 0.999799 2.521418 6.927311 0.488796 1.482364 -0.671736 -0.013253 0.014197 -0.027350 0.033544 -0.013287 0.000868 -0.005992 0.010291 0.033138 -0.020414 0.005888 0.014526 1.280472 1.254831 -0.123893 0.161083 1.251567 -0.138432 1.335020 0.000002 12 H 2.432249 4.655451 14.384026 0.304548 0.591346 0.40657814E+01 0.34797104E+02 1.323678 1.309189 -1.218446 2.402851 0.998340 2.907007 8.435864 0.452705 1.580856 -0.651272 -0.008909 -0.009456 0.021441 0.025069 -0.006018 -0.000754 -0.011224 -0.000166 0.012270 -0.013136 -0.000207 0.013343 1.324222 1.312343 0.008580 -0.227463 1.210387 -0.066540 1.449937 -0.000002 13 H -0.444495 4.241816 12.576807 0.093291 1.142854 0.90650167E+01 0.90695488E+02 1.732567 1.700574 -0.659751 2.546882 0.999728 3.455458 9.381176 0.511724 1.196337 -0.729894 0.014265 0.018163 -0.028377 0.036587 0.001501 -0.006079 -0.003014 -0.005330 0.005156 -0.007542 -0.000095 0.007637 1.728064 1.760791 0.187034 -0.337257 1.658497 -0.170718 1.764903 0.000004 14 H -0.496287 3.601756 14.039974 0.085569 1.017854 0.79638738E+01 0.78325708E+02 1.686684 1.658824 -0.869844 2.448579 0.996912 3.698769 10.464711 0.480638 1.295709 -0.704648 0.013010 -0.009519 0.030562 0.034554 -0.006342 0.002805 -0.000685 -0.004444 0.014662 -0.009420 0.002506 0.006914 1.683581 1.640850 -0.109030 0.323900 1.535782 -0.144114 1.874111 0.000000 15 H 2.579756 2.262065 13.429376 0.091201 1.040852 0.83343987E+01 0.82900578E+02 1.704882 1.691197 -0.892579 2.425816 0.997206 3.789288 10.778734 0.478495 1.286901 -0.705907 -0.004916 -0.013118 0.018053 0.022850 0.001345 -0.003238 -0.000071 -0.008707 0.008101 -0.006964 0.002890 0.004073 1.693149 1.672963 0.140408 -0.265506 1.596008 -0.177571 1.810477 0.000001 16 H 2.518588 2.960811 11.988894 0.099872 1.135707 0.90953547E+01 0.90749522E+02 1.692972 1.677386 -0.728202 2.507536 0.999391 3.463201 9.280116 0.529180 1.160053 -0.738175 -0.006688 0.007957 -0.023896 0.026059 -0.001827 0.001726 -0.004120 -0.010597 0.014828 -0.008167 -0.000350 0.008517 1.679353 1.735477 -0.145142 0.322361 1.554862 -0.093783 1.747720 0.000002 17 H -0.270350 1.276629 12.907627 0.085754 1.019527 0.81183049E+01 0.80342947E+02 1.692302 1.677607 -0.865932 2.439761 0.996348 3.798927 10.831740 0.476077 1.300009 -0.703065 0.005325 -0.015492 0.020364 0.026135 -0.005986 0.003194 -0.002881 -0.011398 0.009575 -0.010123 0.000865 0.009258 1.683597 1.613444 -0.135777 0.275760 1.559336 -0.144181 1.878010 0.000000 18 H -0.211160 2.063141 11.518185 0.091705 1.180758 0.95873133E+01 0.96998400E+02 1.740574 1.723974 -0.809821 2.466561 0.998547 3.558218 9.624692 0.520766 1.162507 -0.737235 0.005801 0.010583 -0.024111 0.026963 -0.000920 -0.002904 -0.003944 -0.008339 0.015375 -0.007784 -0.000167 0.007951 1.726400 1.750777 0.198641 -0.302464 1.695847 -0.120201 1.732575 0.000001 19 H 2.930983 -0.064729 12.132564 0.104606 0.990606 0.78310256E+01 0.77192610E+02 1.693434 1.674420 -1.104321 2.342483 0.994656 3.807626 11.014647 0.462815 1.342583 -0.693922 -0.007566 -0.017629 0.019498 0.027353 0.000519 -0.003313 -0.000527 -0.007330 0.007385 -0.006178 0.002153 0.004024 1.690374 1.657370 0.222722 -0.240515 1.674414 -0.186713 1.739338 -0.000003 20 H 2.835286 0.788979 10.779040 0.098959 1.124355 0.89995838E+01 0.89846223E+02 1.706932 1.689083 -0.661186 2.538600 0.999643 3.470112 9.399941 0.516081 1.188806 -0.731305 -0.008339 0.009487 -0.020259 0.023874 -0.000702 0.002350 -0.001011 -0.008907 0.015968 -0.007572 0.001523 0.006049 1.697560 1.778254 -0.149920 0.336391 1.531180 -0.069041 1.783247 0.000002 21 H 0.175584 -0.801149 11.542760 0.084390 1.038329 0.81749252E+01 0.81603466E+02 1.756416 1.715725 -1.209862 2.287391 0.993000 3.982795 11.664229 0.454400 1.350340 -0.691646 0.015452 -0.019635 0.027176 0.036916 -0.002909 0.006534 0.001671 -0.001742 0.012650 -0.008410 0.000332 0.008078 1.769233 1.799988 -0.226210 0.355740 1.623126 -0.158529 1.884584 -0.000002 22 H 0.145491 0.102635 10.223264 0.082385 1.152124 0.92317588E+01 0.92710625E+02 1.732785 1.708703 -0.653722 2.540126 0.999618 3.509622 9.520934 0.514258 1.185987 -0.732073 0.012988 0.017326 -0.027193 0.034761 0.003126 -0.003446 -0.001948 -0.008068 0.019479 -0.008827 0.000554 0.008273 1.725025 1.737329 0.230743 -0.296343 1.668781 -0.169112 1.768965 0.000004 23 H 3.313285 -1.979119 10.601343 0.320001 0.525542 0.35047304E+01 0.29255201E+02 1.277262 1.258088 -1.465444 2.292045 0.995652 3.006043 8.963413 0.433270 1.693553 -0.632432 -0.012333 -0.008260 0.017458 0.022915 0.004721 0.002376 0.001045 -0.002801 0.025376 -0.009249 0.000097 0.009151 1.286060 1.312504 0.195322 -0.152343 1.285857 -0.082949 1.259820 -0.000001 24 H 3.508124 -1.227183 9.338558 0.316205 0.581805 0.39110594E+01 0.32858206E+02 1.277377 1.260331 -1.036392 2.509732 0.999949 2.622464 7.325445 0.478686 1.523021 -0.663202 -0.008527 0.015067 -0.026140 0.031353 0.006157 0.003003 -0.011475 -0.013930 0.016388 -0.014963 -0.001550 0.016513 1.285277 1.182000 -0.011039 0.187948 1.148289 -0.029358 1.525541 0.000002 25 H -0.869714 10.964080 0.207944 0.319840 0.557963 0.37135833E+01 0.30928867E+02 1.260909 1.242804 -1.056674 2.502506 0.999875 2.647950 7.467534 0.471511 1.559709 -0.656470 0.009446 -0.011808 0.025149 0.029345 0.005876 0.002265 -0.010354 -0.011846 0.017985 -0.013667 -0.001461 0.015129 1.268759 1.185147 0.006603 0.200316 1.146829 0.004642 1.474302 0.000004 26 H -0.744918 5.667571 17.771617 0.320248 0.529202 0.35322921E+01 0.29544841E+02 1.284198 1.263853 -1.472894 2.290272 0.995572 3.004003 8.968133 0.431830 1.695774 -0.632187 0.012040 0.007353 -0.019113 0.023755 0.005311 0.001344 0.002239 -0.004904 0.026349 -0.010241 0.000623 0.009618 1.294572 1.295851 0.187209 -0.163678 1.302997 -0.116350 1.284867 0.000001 27 H 2.414982 3.665948 18.403009 0.081107 1.105290 0.87416351E+01 0.86932699E+02 1.707365 1.679072 -0.651653 2.540480 0.999666 3.541952 9.682428 0.509259 1.209420 -0.725708 -0.013783 -0.012736 0.029323 0.034814 0.003576 -0.004704 -0.000286 -0.007243 0.017065 -0.009176 0.001549 0.007627 1.706149 1.767730 0.191726 -0.347176 1.589786 -0.149590 1.760931 0.000007 28 H 2.488971 4.357859 16.968198 0.084414 1.031765 0.81195627E+01 0.80686256E+02 1.734053 1.698910 -1.116808 2.333267 0.993959 3.873767 11.215979 0.462381 1.333028 -0.695833 -0.010447 0.015856 -0.030721 0.036116 -0.001853 0.004940 0.000464 -0.005554 0.018386 -0.008081 0.000172 0.007909 1.741344 1.708479 -0.164058 0.352021 1.590743 -0.141884 1.924809 -0.000000 29 H -0.373959 2.742376 18.079751 0.095558 1.072230 0.84745026E+01 0.83433542E+02 1.656081 1.640259 -0.634004 2.545928 0.999839 3.467483 9.361075 0.522562 1.190535 -0.730239 0.004277 -0.007655 0.022471 0.024122 -0.001484 0.002149 0.000840 -0.011913 0.019308 -0.009667 0.002839 0.006828 1.648088 1.614950 -0.114529 0.311418 1.495313 -0.111068 1.834002 0.000008 30 H -0.280240 3.448285 16.648721 0.101187 1.004522 0.79735116E+01 0.78652068E+02 1.685224 1.670665 -0.938875 2.414917 0.996616 3.746982 10.708925 0.473026 1.312685 -0.700503 0.008768 0.014775 -0.019729 0.026162 0.000840 -0.003317 0.000173 -0.007962 0.001455 -0.006006 0.002166 0.003841 1.679972 1.730560 0.193520 -0.282658 1.613579 -0.123376 1.695777 -0.000002 31 H 2.773606 2.139520 15.947384 0.083315 1.038177 0.83042407E+01 0.82506633E+02 1.702098 1.688132 -0.846361 2.446703 0.996986 3.789557 10.765204 0.479041 1.286898 -0.706071 -0.005847 0.013596 -0.021483 0.026088 -0.005207 0.002839 -0.001937 -0.010241 0.005838 -0.008625 0.000820 0.007804 1.693313 1.704562 -0.155672 0.299410 1.562319 -0.096656 1.813058 0.000002 32 H 2.840693 1.366415 17.342497 0.086410 1.113592 0.89076196E+01 0.88951641E+02 1.706914 1.687719 -0.671091 2.524774 0.999474 3.586072 9.805645 0.511498 1.199140 -0.727661 -0.002555 -0.013153 0.023374 0.026942 -0.000794 -0.005055 -0.002085 -0.012357 0.013842 -0.010353 0.003110 0.007243 1.697741 1.666245 0.183588 -0.305360 1.636344 -0.192866 1.790633 0.000004 33 H -0.030134 1.306916 15.414292 0.087397 1.080535 0.87624570E+01 0.88356309E+02 1.754252 1.738252 -1.035752 2.357002 0.995489 3.892120 11.188263 0.469747 1.293096 -0.704264 0.003264 0.015213 -0.016575 0.022734 0.000791 -0.003782 -0.000815 -0.009459 0.004855 -0.007182 0.002476 0.004706 1.744250 1.750232 0.185623 -0.278569 1.667429 -0.167755 1.815088 0.000003 34 H -0.029144 0.485837 16.784830 0.094227 1.083578 0.85872847E+01 0.85023583E+02 1.683190 1.663069 -0.672840 2.528976 0.999620 3.523076 9.611677 0.512185 1.207803 -0.725905 0.004654 -0.010361 0.023966 0.026521 -0.003203 0.002011 -0.002065 -0.014449 0.010773 -0.009879 0.002250 0.007629 1.675704 1.692220 -0.179320 0.319620 1.551251 -0.155427 1.783640 0.000006 35 H 3.060707 0.039589 14.669476 0.081042 1.039281 0.81998839E+01 0.81384738E+02 1.719895 1.690211 -0.936580 2.414059 0.995950 3.797372 10.856586 0.472352 1.306487 -0.701922 -0.013916 0.013811 -0.027779 0.034001 -0.006486 0.004783 0.000167 -0.003092 0.013133 -0.009938 0.002200 0.007738 1.719352 1.701775 -0.154274 0.325543 1.576663 -0.167333 1.879619 0.000002 36 H 3.088333 -0.791183 16.030561 0.089864 1.107376 0.87216319E+01 0.86816562E+02 1.722932 1.687961 -0.682338 2.534828 0.999460 3.521992 9.680617 0.502276 1.225063 -0.722276 -0.011962 -0.022002 0.026390 0.036381 0.001792 -0.006564 -0.001209 -0.005697 0.001526 -0.008151 0.001578 0.006574 1.724319 1.698831 0.238643 -0.300509 1.720668 -0.229940 1.753459 0.000010 37 H 0.101588 -0.896553 14.087234 0.301377 0.593383 0.40881396E+01 0.35109705E+02 1.336902 1.320916 -1.270123 2.378661 0.997607 2.955523 8.650309 0.445604 1.600500 -0.647909 0.007584 0.011418 -0.021172 0.025222 -0.005606 -0.003516 -0.010441 0.001943 0.011970 -0.013886 0.002352 0.011534 1.338443 1.280175 0.024476 -0.201712 1.234722 -0.122446 1.500432 -0.000000 38 H 0.214056 -1.610472 15.382156 0.320424 0.578234 0.39010238E+01 0.32679693E+02 1.265933 1.254399 -1.033894 2.521990 0.999759 2.545123 7.047516 0.483373 1.512600 -0.665829 0.015310 -0.015869 0.025080 0.033395 -0.012593 0.000710 -0.007064 0.008988 0.028363 -0.019133 0.004911 0.014222 1.267015 1.281684 -0.154315 0.157201 1.241442 -0.129437 1.277918 0.000007 39 H -0.024194 1.511677 5.890475 0.319358 0.601325 0.41091962E+01 0.34756274E+02 1.285186 1.276459 -1.025164 2.525747 0.999797 2.523126 6.943219 0.487014 1.486922 -0.670948 -0.012812 -0.014178 0.027048 0.033117 0.013235 -0.000987 -0.005775 0.010365 0.033576 -0.020382 0.005864 0.014518 1.283031 1.257217 0.124382 -0.161821 1.253919 -0.139078 1.337955 0.000002 40 H -0.034061 2.079736 4.519938 0.303364 0.592998 0.40826622E+01 0.34994076E+02 1.328657 1.313934 -1.229874 2.397415 0.998158 2.918304 8.487902 0.450630 1.585751 -0.650466 -0.009105 0.009783 -0.021895 0.025652 0.005980 0.000564 -0.011061 -0.000696 0.012069 -0.012803 -0.000508 0.013311 1.329245 1.317316 -0.008696 0.229127 1.214613 -0.066979 1.455806 -0.000002 41 H 2.021882 2.493371 6.327157 0.093625 1.141758 0.90582869E+01 0.90645357E+02 1.734679 1.702616 -0.667800 2.545157 0.999654 3.454049 9.389749 0.510021 1.200103 -0.729047 0.014093 -0.018760 0.027928 0.036476 -0.001175 0.006134 -0.002746 -0.005045 0.005670 -0.007514 0.000118 0.007396 1.730169 1.763100 -0.187347 0.337826 1.660497 -0.170905 1.766911 0.000004 42 H 1.970087 3.133431 4.863990 0.085864 1.016366 0.79513538E+01 0.78186147E+02 1.686429 1.658662 -0.871789 2.447735 0.996920 3.698047 10.467834 0.480078 1.297495 -0.704277 0.013002 0.009515 -0.030528 0.034518 0.006414 -0.002832 -0.000424 -0.004325 0.014327 -0.009459 0.002725 0.006734 1.683302 1.640711 0.108976 -0.323707 1.535555 -0.144043 1.873640 0.000000 43 H 0.113408 4.473122 5.474588 0.090973 1.042798 0.83582859E+01 0.83222875E+02 1.709025 1.695245 -0.901521 2.422170 0.997039 3.797873 10.819349 0.477092 1.289374 -0.705354 -0.005310 0.013255 -0.017967 0.022950 -0.001413 0.002916 -0.000141 -0.008243 0.007914 -0.006565 0.002644 0.003920 1.697247 1.677134 -0.140958 0.266454 1.599902 -0.178060 1.814704 0.000001 44 H 0.052244 3.774376 6.915070 0.101655 1.133448 0.90723060E+01 0.90461303E+02 1.690375 1.674942 -0.723103 2.509623 0.999409 3.459390 9.266637 0.529722 1.159613 -0.738251 -0.006634 -0.007721 0.022909 0.025069 0.001951 -0.001930 -0.004066 -0.010648 0.014919 -0.008279 -0.000283 0.008562 1.676756 1.732674 0.144672 -0.321465 1.552522 -0.093513 1.745073 0.000002 45 H 2.195985 5.458558 5.996337 0.082757 1.023421 0.81501278E+01 0.80676796E+02 1.691464 1.676722 -0.848641 2.445713 0.996693 3.798819 10.806422 0.478336 1.293567 -0.704463 0.005811 0.015799 -0.021115 0.027004 0.005831 -0.003263 -0.002825 -0.011360 0.009818 -0.010069 0.000926 0.009143 1.682757 1.612547 0.135862 -0.275839 1.558417 -0.144368 1.877307 0.000000 46 H 2.255180 4.672046 7.385779 0.088875 1.187158 0.96498514E+01 0.97760900E+02 1.744511 1.727658 -0.800846 2.468787 0.998555 3.568427 9.649352 0.521237 1.159916 -0.737866 0.006069 -0.011658 0.024351 0.027672 0.001063 0.002762 -0.004091 -0.007736 0.016130 -0.007638 -0.000469 0.008107 1.730308 1.754833 -0.199537 0.303969 1.699530 -0.120764 1.736562 0.000001 47 H 0.464596 6.799916 6.771400 0.104236 0.989778 0.78217078E+01 0.77071085E+02 1.692060 1.673107 -1.096931 2.345593 0.994632 3.804264 10.999665 0.463168 1.342077 -0.694048 -0.007695 0.017506 -0.019588 0.027375 -0.000797 0.003130 -0.000404 -0.007599 0.007850 -0.006261 0.002252 0.004009 1.688988 1.656145 -0.222449 0.240257 1.673006 -0.186377 1.737812 -0.000003 48 H 0.368905 5.946208 8.124924 0.099656 1.123602 0.89905132E+01 0.89723499E+02 1.705248 1.687467 -0.654535 2.540847 0.999691 3.467883 9.388957 0.516734 1.187729 -0.731549 -0.008194 -0.010133 0.020166 0.024011 0.000549 -0.002270 -0.000645 -0.008751 0.016887 -0.007601 0.001465 0.006136 1.695884 1.776596 0.149731 -0.335915 1.529737 -0.068888 1.781317 0.000002 49 H 2.641883 7.536336 7.361204 0.082117 1.043877 0.82277412E+01 0.82246813E+02 1.761204 1.720028 -1.207107 2.287168 0.993049 3.992864 11.694453 0.454408 1.348410 -0.692029 0.015744 0.019776 -0.028079 0.037781 0.002829 -0.006603 0.001597 -0.001968 0.011981 -0.008390 0.000416 0.007975 1.774166 1.804903 0.227418 -0.357847 1.627247 -0.159569 1.890346 -0.000002 50 H 2.611797 6.632552 8.680700 0.081569 1.158054 0.92886426E+01 0.93399921E+02 1.736415 1.711996 -0.647368 2.542382 0.999679 3.517615 9.540200 0.514787 1.183272 -0.732691 0.013167 -0.017400 0.027940 0.035451 -0.002959 0.003305 -0.001739 -0.008567 0.019756 -0.008965 0.000837 0.008129 1.728670 1.740751 -0.231849 0.297690 1.672394 -0.170157 1.772866 0.000004 51 H 0.846863 8.714306 8.302621 0.321691 0.524173 0.34956859E+01 0.29175532E+02 1.277492 1.258439 -1.480560 2.286253 0.995504 3.007903 8.983065 0.431973 1.698883 -0.631617 -0.012446 0.008237 -0.017340 0.022878 -0.004606 -0.002106 0.001094 -0.003080 0.025592 -0.009188 0.000069 0.009119 1.286286 1.312705 -0.195015 0.151877 1.286151 -0.082490 1.260001 -0.000001 52 H 1.041707 7.962370 9.565406 0.318545 0.577450 0.38775277E+01 0.32532134E+02 1.275371 1.258538 -1.041766 2.509794 0.999924 2.616533 7.322771 0.476584 1.531824 -0.661724 -0.008317 -0.014919 0.025335 0.030555 -0.006233 -0.003089 -0.011435 -0.014280 0.016494 -0.015136 -0.001431 0.016567 1.283215 1.180403 0.010808 -0.187030 1.146918 -0.028950 1.522324 0.000002 53 H 1.596703 -4.228893 18.696020 0.319799 0.558643 0.37192140E+01 0.30986272E+02 1.261648 1.243505 -1.055458 2.502892 0.999882 2.649340 7.471755 0.471534 1.559103 -0.656560 0.009614 0.011733 -0.025343 0.029536 -0.006187 -0.002314 -0.010169 -0.012291 0.018395 -0.014005 -0.001115 0.015120 1.269510 1.185827 -0.006579 -0.200589 1.147412 0.004633 1.475290 0.000004 54 H 1.721502 1.067616 1.132347 0.320314 0.529316 0.35325725E+01 0.29543452E+02 1.283592 1.263251 -1.469703 2.291643 0.995586 3.002450 8.958649 0.432331 1.694024 -0.632442 0.012040 -0.007295 0.019423 0.023988 -0.005340 -0.001760 0.002117 -0.005009 0.026344 -0.010296 0.000597 0.009698 1.293956 1.295207 -0.187086 0.163632 1.302339 -0.116342 1.284323 0.000001 55 H -0.051323 3.069239 0.500955 0.081900 1.103948 0.87329048E+01 0.86865088E+02 1.709645 1.681236 -0.654753 2.540502 0.999637 3.541921 9.698322 0.507329 1.213752 -0.724718 -0.013729 0.012381 -0.029014 0.034403 -0.003716 0.004574 -0.000072 -0.007108 0.016085 -0.009059 0.001813 0.007246 1.708454 1.770302 -0.192110 0.347920 1.591833 -0.149759 1.763226 0.000007 56 H 0.022669 2.377328 1.935766 0.083911 1.031498 0.81126316E+01 0.80562941E+02 1.730476 1.695535 -1.102354 2.338869 0.994158 3.867819 11.178094 0.464140 1.328872 -0.696698 -0.011090 -0.016050 0.031540 0.037086 0.001753 -0.004781 0.000942 -0.005892 0.017972 -0.008101 0.000419 0.007683 1.737723 1.704874 0.163480 -0.350817 1.587513 -0.141473 1.920782 -0.000000 57 H 2.092421 3.992811 0.824213 0.096049 1.074096 0.84902655E+01 0.83604975E+02 1.655638 1.639784 -0.631442 2.546294 0.999852 3.469523 9.359226 0.523736 1.187636 -0.730881 0.004109 0.007795 -0.021976 0.023677 0.001662 -0.002495 0.000730 -0.011705 0.019559 -0.009751 0.002791 0.006960 1.647659 1.614404 0.114508 -0.311382 1.494826 -0.111153 1.833747 0.000008 58 H 2.186144 3.286902 2.255243 0.100267 1.004887 0.79803056E+01 0.78763725E+02 1.688272 1.673548 -0.955080 2.408842 0.996484 3.752894 10.741275 0.471532 1.316098 -0.699801 0.009121 -0.014920 0.020390 0.026861 -0.000784 0.002962 0.000184 -0.008650 0.001357 -0.005988 0.001817 0.004171 1.683039 1.733778 -0.194187 0.283623 1.616435 -0.123814 1.698903 -0.000002 59 H 0.307267 4.595667 2.956580 0.084510 1.037323 0.82973817E+01 0.82433434E+02 1.702021 1.688102 -0.845158 2.447468 0.996952 3.789685 10.770348 0.478692 1.287916 -0.705829 -0.005886 -0.013011 0.021437 0.025758 0.005176 -0.002581 -0.001875 -0.010399 0.006143 -0.008635 0.000965 0.007670 1.693232 1.704547 0.155619 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10.789572 7.500975 1.309280 -0.858040 13.707516 -5.650348 11.160226 0.000007 104 O -0.577205 9.259494 5.760038 -0.850449 45.406751 0.86258642E+03 0.23200455E+05 9.910472 8.942180 0.195201 2.064938 0.996559 31.697515 86.449918 0.655084 0.347629 -1.154985 0.013521 -0.036867 -0.038214 0.054794 0.004830 -0.007553 0.018709 0.043985 0.047132 -0.037530 0.012219 0.025310 10.667251 13.444194 -1.436615 -3.126671 9.317511 1.700862 9.240047 0.000001 105 O 1.588329 -2.424358 8.094677 -0.806387 48.474167 0.78500250E+03 0.20640527E+05 10.467540 8.574251 0.140410 2.064902 0.994235 30.573370 82.685700 0.663290 0.351198 -1.151007 0.040858 0.009194 0.054837 0.069000 0.003702 -0.010387 -0.033894 0.050390 0.095827 -0.054464 0.006121 0.048343 12.178301 9.386815 0.120281 -0.047001 6.840492 -2.368176 20.307597 0.000001 106 O 2.209761 10.343235 6.468936 -0.836160 47.420265 0.83567523E+03 0.22386356E+05 10.327445 8.898772 -0.015834 1.999093 0.996528 31.810696 87.693924 0.643437 0.355348 -1.144190 -0.090916 0.041379 0.025843 0.103178 -0.001850 0.003444 0.008718 0.028415 -0.038859 -0.019812 -0.001255 0.021068 11.447663 17.803799 1.206704 2.929722 6.814454 -0.047256 9.724736 -0.000003 107 O 3.408496 -0.445526 1.391332 -0.797650 48.551569 0.79921070E+03 0.21120698E+05 10.512831 8.688705 0.056095 2.039874 0.993750 30.589891 83.095825 0.654303 0.354226 -1.147880 -0.059686 -0.008411 -0.056996 0.082956 0.005800 -0.014593 -0.030723 0.061940 0.094378 -0.057338 0.008024 0.049314 12.021778 9.645052 0.017603 0.345429 6.937557 -2.131249 19.482725 0.000006 108 O 3.156916 0.559525 3.693835 -0.855096 45.093988 0.86160316E+03 0.23170032E+05 9.868299 8.937112 0.206266 2.065766 0.996974 31.815810 86.797280 0.655192 0.347631 -1.154852 -0.017215 0.027784 0.040681 0.052184 0.002156 -0.004188 0.027677 0.052835 0.046731 -0.046745 0.017964 0.028780 10.580085 13.302087 -1.290495 -2.936199 9.523399 1.787117 8.914769 0.000003 109 O 0.799013 10.716303 3.368686 -0.848462 46.112057 0.80972794E+03 0.21484900E+05 10.077479 8.677383 0.104194 2.026373 0.998261 31.944636 87.165280 0.661976 0.348714 -1.151520 -0.053232 -0.041773 0.000667 0.067669 0.003419 0.002515 -0.037439 0.007520 0.002574 -0.039603 0.003737 0.035866 11.214027 7.918617 1.327902 -0.972423 14.294433 -5.840721 11.429031 0.000009 110 O 0.404478 -0.523297 2.998169 -0.836658 48.493327 0.85370090E+03 0.22975456E+05 10.463795 8.975323 -0.002375 2.001241 0.996774 31.921199 88.000893 0.643164 0.353855 -1.146199 0.091560 -0.035534 -0.016247 0.099549 -0.002375 0.000383 0.007609 0.046370 -0.057889 -0.024601 -0.008353 0.032955 11.645034 18.306323 1.231157 3.021550 6.883389 0.066676 9.745390 0.000000 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 0.000384 The total net atomic charge of the unit cell is 0.000003 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= 303 The rms potential error without charges in kcal/mol is= 2.31865 The rms potential error with partial charges in kcal/mol is= 0.31996 The RRMSE value at monopole order= 0.13799 The rms potential error with partial charges and cloud penetration in kcal/mol is= 0.31622 The RRMSE value at monopole order with cloud penetration is= 0.13638 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.19713 The RRMSE value at dipole order= 0.08502 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.19336 The RRMSE value at dipole order with cloud penetration= 0.08339 ****************************************************** 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.