104 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 15.066600 0.000000 0.000000 }, { 7.533279 13.855018 0.000000 }, { 7.533279 -0.000019 13.855018 }] Zn 3.766650 0.000000 0.000000 0.711016 Zn 11.299950 0.000000 0.000000 0.711014 Si 0.000000 0.000000 0.000000 1.803921 Si 7.533300 0.000000 0.000000 1.803921 H 5.423971 2.326256 1.065451 0.106406 H 5.458620 4.648357 1.101474 0.135627 H 20.490539 11.528743 12.789567 0.107381 H 20.525196 9.206642 12.753544 0.134175 H 12.957253 12.789564 2.326258 0.106998 H 12.991903 12.753538 4.648359 0.135357 H 12.957257 1.065435 11.528760 0.106551 H 12.991914 1.101461 9.206659 0.135523 H 2.109319 1.065448 2.326258 0.107381 H 17.141262 1.101468 4.648359 0.134175 H 17.175887 12.789551 11.528760 0.106406 H 17.141238 12.753531 9.206659 0.135627 H 9.642601 2.326240 12.789567 0.106551 H 9.607944 4.648341 12.753544 0.135523 H 9.642605 11.528759 1.065451 0.106998 H 9.607955 9.206658 1.101474 0.135357 H 24.709187 11.528743 12.789567 0.106406 H 24.674538 9.206642 12.753544 0.135625 H 9.642619 2.326256 1.065451 0.107381 H 9.607962 4.648357 1.101474 0.134173 H 17.175905 1.065435 11.528760 0.106998 H 17.141255 1.101461 9.206659 0.135355 H 17.175901 12.789564 2.326258 0.106552 H 17.141244 12.753538 4.648359 0.135521 H 28.023839 12.789551 11.528760 0.107381 H 12.991896 12.753531 9.206659 0.134173 H 12.957271 1.065448 2.326258 0.106406 H 12.991920 1.101468 4.648359 0.135625 H 20.490557 11.528759 1.065451 0.106552 H 20.525214 9.206658 1.101474 0.135521 H 20.490553 2.326240 12.789567 0.106998 H 20.525203 4.648341 12.753544 0.135355 C 4.733921 2.807026 0.623476 0.108185 C 4.762545 4.189757 0.645644 -0.186545 C 19.800489 11.047973 13.231542 0.107265 C 19.829118 9.665242 13.209374 -0.183244 C 12.267201 13.231538 2.807027 0.107353 C 12.295826 13.209368 4.189757 -0.184832 C 12.267208 0.623461 11.047991 0.109185 C 12.295837 0.645631 9.665261 -0.186338 C 2.799369 0.623472 2.807027 0.107265 C 2.770740 0.645638 4.189757 -0.183244 C 17.865937 13.231527 11.047991 0.108185 C 17.837313 13.209361 9.665261 -0.186545 C 10.332650 2.807009 13.231542 0.109185 C 10.304021 4.189739 13.209374 -0.186339 C 10.332657 11.047990 0.623476 0.107353 C 10.304032 9.665260 0.645644 -0.184832 C 25.399237 11.047973 13.231542 0.108188 C 25.370613 9.665242 13.209374 -0.186548 C 10.332669 2.807026 0.623476 0.107268 C 10.304040 4.189757 0.645644 -0.183247 C 17.865957 0.623461 11.047991 0.107357 C 17.837332 0.645631 9.665261 -0.184835 C 17.865950 13.231538 2.807027 0.109188 C 17.837321 13.209368 4.189757 -0.186342 C 27.333789 13.231527 11.047991 0.107268 C 27.362418 13.209361 9.665261 -0.183247 C 12.267221 0.623472 2.807027 0.108189 C 12.295845 0.645638 4.189757 -0.186548 C 19.800508 11.047990 0.623476 0.109189 C 19.829137 9.665260 0.645644 -0.186342 C 19.800501 2.807009 13.231542 0.107357 C 19.829126 4.189739 13.209374 -0.184835 C 3.766643 4.896363 0.000000 0.187062 C 3.766640 6.348369 0.000000 -0.098803 C 11.299936 8.958655 0.000000 0.185117 C 11.299939 7.506649 0.000000 -0.098535 C 3.766643 -0.000007 4.896363 0.185117 C 3.766640 -0.000009 6.348369 -0.098535 C 11.299936 -0.000012 8.958655 0.187062 C 11.299939 -0.000010 7.506649 -0.098803 C 18.833236 8.958655 0.000000 0.187017 C 18.833239 7.506649 0.000000 -0.098429 C 11.299943 4.896363 0.000000 0.185071 C 11.299940 6.348369 0.000000 -0.098161 C 18.833236 -0.000012 8.958655 0.185071 C 18.833239 -0.000010 7.506649 -0.098161 C 11.299943 -0.000007 4.896363 0.187017 C 11.299940 -0.000009 6.348369 -0.098429 N 3.766647 2.125360 0.000000 -0.216525 N 11.299932 11.729658 0.000000 -0.216725 N 3.766647 -0.000003 2.125360 -0.216725 N 11.299932 -0.000016 11.729658 -0.216525 N 18.833232 11.729658 0.000000 -0.216524 N 11.299947 2.125360 0.000000 -0.216725 N 18.833232 -0.000016 11.729658 -0.216725 N 11.299947 -0.000003 2.125360 -0.216524 F 1.698006 0.000000 0.000000 -0.504788 F 5.835294 0.000000 0.000000 -0.504788 F 13.368594 0.000000 0.000000 -0.504789 F 9.231306 0.000000 0.000000 -0.504789 F 22.599878 12.958596 1.406284 -0.576706 F 7.533280 0.896403 12.448734 -0.576706 F 15.066561 12.448716 12.958598 -0.576936 F 15.066597 1.406283 0.896420 -0.576936 F 15.066578 1.406267 12.958598 -0.576706 F 15.066580 12.448732 0.896420 -0.576706 F 22.599861 12.958581 12.448734 -0.576936 F 7.533297 0.896418 1.406284 -0.576936 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 3.766650 0.000000 0.000000 0.711016 104.130959 0.17163476E+04 0.53783570E+05 19.446571 14.605265 0.644534 2.029245 0.995489 49.601222 137.129667 0.419389 0.466063 -1.094193 0.000000 0.000103 -0.000103 0.000145 -0.000084 -0.000084 0.000316 0.335481 -0.335481 -0.112143 -0.111511 0.223654 27.738980 25.235007 -0.000234 -0.000232 28.990963 -0.002106 28.990971 0.000004 2 Zn 11.299950 0.000000 0.000000 0.711014 104.130995 0.17163502E+04 0.53783669E+05 19.446570 14.605273 0.644534 2.029244 0.995489 49.601248 137.129740 0.419389 0.466063 -1.094193 -0.000000 -0.000103 0.000103 0.000145 -0.000084 -0.000084 0.000316 0.335481 -0.335481 -0.112143 -0.111511 0.223654 27.738936 25.235025 -0.000234 -0.000232 28.990887 -0.002106 28.990895 0.000004 3 Si 0.000000 0.000000 0.000000 1.803921 47.690735 0.66618692E+03 0.17609074E+05 13.543929 10.331002 0.080434 1.901168 0.999755 35.926313 113.326599 0.385696 0.600786 -0.960897 0.000000 0.000000 0.000000 0.000000 0.000012 -0.000643 -0.000159 0.032911 -0.033784 -0.011325 -0.010774 0.022099 18.161200 30.130240 -0.000585 0.001535 12.177185 -0.000480 12.176176 0.000002 4 Si 7.533300 0.000000 0.000000 1.803921 47.690739 0.66618701E+03 0.17609077E+05 13.543931 10.331003 0.080433 1.901168 0.999755 35.926316 113.326610 0.385696 0.600786 -0.960897 -0.000000 -0.000000 -0.000000 0.000000 -0.000643 0.000012 -0.000159 0.033348 -0.032475 -0.011325 -0.010774 0.022099 18.161201 30.130307 0.001440 -0.000663 12.176139 -0.000439 12.177157 0.000002 5 H 5.423971 2.326256 1.065451 0.106406 1.347728 0.97950597E+01 0.10133147E+03 2.028059 1.835456 -1.315784 2.254671 0.993647 3.779096 10.923444 0.459047 1.289770 -0.706293 0.040850 -0.021756 0.021621 0.051084 0.002167 0.015136 -0.000425 -0.001098 -0.006926 -0.016233 0.001742 0.014491 2.193148 2.447248 -0.658844 0.395971 2.331255 -0.340452 1.800940 0.000002 6 H 5.458620 4.648357 1.101474 0.135627 1.172570 0.85598048E+01 0.83880811E+02 1.730257 1.634305 -0.854233 2.486436 0.999320 3.138176 8.256565 0.534163 1.170129 -0.738681 0.028713 0.015784 0.017100 0.036959 -0.000166 0.015128 0.000686 0.000645 -0.025607 -0.018482 0.003960 0.014522 1.757823 1.923456 0.277407 0.311738 1.827076 0.174909 1.522939 0.000002 7 H 20.490539 11.528743 12.789567 0.107381 1.348247 0.98026124E+01 0.10146375E+03 2.031615 1.838485 -1.330975 2.249073 0.993389 3.780267 10.941933 0.457644 1.293033 -0.705606 0.040154 0.021657 -0.021466 0.050419 -0.002110 -0.015165 -0.000355 -0.000755 -0.007451 -0.016224 0.001638 0.014586 2.197189 2.451870 0.660528 -0.396918 2.335814 -0.341249 1.803882 0.000002 8 H 20.525196 9.206642 12.753544 0.134175 1.180199 0.86272452E+01 0.84703400E+02 1.737331 1.640388 -0.857673 2.483972 0.999311 3.148174 8.289408 0.533365 1.169641 -0.738796 0.029030 -0.015967 -0.017709 0.037567 0.000000 -0.015131 0.000534 0.000567 -0.025683 -0.018500 0.003998 0.014503 1.765172 1.932072 -0.279621 -0.314107 1.834788 0.176294 1.528656 0.000002 9 H 12.957253 12.789564 2.326258 0.106998 1.348536 0.98054418E+01 0.10150720E+03 2.032566 1.839270 -1.331470 2.248811 0.993393 3.781442 10.948505 0.457321 1.293764 -0.705459 0.040787 -0.021537 -0.021718 0.050981 -0.014964 0.002339 0.000317 0.002914 0.005333 -0.016106 0.001775 0.014331 2.198304 2.453135 -0.397137 -0.661005 1.804636 0.341482 2.337142 0.000002 10 H 12.991903 12.753538 4.648359 0.135357 1.177881 0.86087092E+01 0.84500271E+02 1.737639 1.640711 -0.864806 2.481836 0.999254 3.143155 8.282934 0.532143 1.172621 -0.738114 0.028750 -0.017192 0.015704 0.036997 -0.015336 -0.000132 -0.000654 0.013025 0.011980 -0.018675 0.004004 0.014670 1.765493 1.932363 -0.314086 0.279573 1.528894 -0.176256 1.835222 0.000002 11 H 12.957257 1.065435 11.528760 0.106551 1.350088 0.98175485E+01 0.10165339E+03 2.033197 1.839696 -1.320890 2.252830 0.993557 3.782922 10.950220 0.457580 1.292768 -0.705668 0.040656 0.021546 0.021943 0.050977 0.015189 -0.002372 0.000380 0.003402 0.004914 -0.016298 0.001655 0.014643 2.199061 2.454144 0.397508 0.661538 1.805158 0.341763 2.337881 0.000002 12 H 12.991914 1.101461 9.206659 0.135523 1.175872 0.85898981E+01 0.84255750E+02 1.734112 1.637660 -0.857148 2.484923 0.999322 3.141845 8.272122 0.533340 1.170821 -0.738518 0.028748 0.017273 -0.015650 0.037009 0.015009 0.000193 -0.000730 0.013112 0.012015 -0.018404 0.004022 0.014382 1.761814 1.928095 0.312963 -0.278551 1.526031 -0.175624 1.831315 0.000002 13 H 2.109319 1.065448 2.326258 0.107381 1.348247 0.98026166E+01 0.10146380E+03 2.031615 1.838485 -1.330975 2.249073 0.993389 3.780268 10.941933 0.457644 1.293032 -0.705606 -0.040154 0.021466 -0.021657 0.050419 -0.015165 -0.002110 -0.000355 0.003348 0.004857 -0.016224 0.001638 0.014586 2.197190 2.451868 -0.396917 0.660531 1.803884 -0.341252 2.335818 0.000002 14 H 17.141262 1.101468 4.648359 0.134175 1.180199 0.86272513E+01 0.84703470E+02 1.737331 1.640389 -0.857673 2.483972 0.999311 3.148174 8.289407 0.533366 1.169640 -0.738796 -0.029030 0.017709 0.015967 0.037567 -0.015131 0.000000 0.000534 0.013125 0.011991 -0.018500 0.003998 0.014503 1.765172 1.932070 -0.314106 -0.279621 1.528655 0.176294 1.834790 0.000002 15 H 17.175887 12.789551 11.528760 0.106406 1.347728 0.97950598E+01 0.10133147E+03 2.028059 1.835456 -1.315784 2.254671 0.993647 3.779096 10.923444 0.459047 1.289770 -0.706293 -0.040850 -0.021621 0.021756 0.051084 0.015136 0.002167 -0.000425 0.002914 0.005110 -0.016233 0.001742 0.014491 2.193148 2.447248 0.395972 -0.658843 1.800941 -0.340453 2.331254 0.000002 16 H 17.141238 12.753531 9.206659 0.135627 1.172571 0.85598118E+01 0.83880894E+02 1.730257 1.634306 -0.854233 2.486436 0.999320 3.138176 8.256565 0.534163 1.170129 -0.738681 -0.028713 -0.017100 -0.015784 0.036959 0.015128 -0.000166 0.000686 0.013126 0.011837 -0.018482 0.003960 0.014522 1.757824 1.923455 0.311737 0.277408 1.522939 0.174910 1.827078 0.000002 17 H 9.642601 2.326240 12.789567 0.106551 1.350088 0.98175542E+01 0.10165346E+03 2.033198 1.839697 -1.320890 2.252830 0.993557 3.782922 10.950220 0.457580 1.292768 -0.705668 -0.040656 -0.021943 -0.021546 0.050977 -0.002372 0.015189 0.000380 -0.000756 -0.007560 -0.016298 0.001655 0.014643 2.199062 2.454144 0.661539 0.397509 2.337882 0.341765 1.805160 0.000002 18 H 9.607944 4.648341 12.753544 0.135523 1.175872 0.85898974E+01 0.84255746E+02 1.734112 1.637660 -0.857148 2.484923 0.999322 3.141844 8.272121 0.533339 1.170822 -0.738518 -0.028748 0.015650 -0.017273 0.037010 0.000193 0.015009 -0.000730 0.000549 -0.025676 -0.018404 0.004022 0.014382 1.761815 1.928095 -0.278551 0.312965 1.831316 -0.175625 1.526034 0.000002 19 H 9.642605 11.528759 1.065451 0.106998 1.348537 0.98054459E+01 0.10150725E+03 2.032567 1.839271 -1.331470 2.248811 0.993393 3.781442 10.948505 0.457321 1.293764 -0.705459 -0.040787 0.021718 0.021537 0.050981 0.002339 -0.014964 0.000317 -0.001209 -0.007037 -0.016106 0.001775 0.014331 2.198305 2.453135 -0.661004 -0.397138 2.337142 0.341484 1.804638 0.000002 20 H 9.607955 9.206658 1.101474 0.135357 1.177881 0.86087092E+01 0.84500271E+02 1.737639 1.640711 -0.864806 2.481836 0.999254 3.143155 8.282934 0.532143 1.172621 -0.738114 -0.028750 -0.015704 0.017192 0.036997 -0.000132 -0.015336 -0.000654 0.000522 -0.025527 -0.018675 0.004004 0.014670 1.765493 1.932363 0.279573 -0.314086 1.835223 -0.176255 1.528894 0.000002 21 H 24.709187 11.528743 12.789567 0.106406 1.347716 0.97949502E+01 0.10133002E+03 2.028044 1.835444 -1.315780 2.254673 0.993647 3.779081 10.923375 0.459049 1.289767 -0.706293 -0.040850 0.021756 -0.021621 0.051084 0.002167 0.015136 -0.000425 -0.001098 -0.006925 -0.016233 0.001742 0.014491 2.193130 2.447228 -0.658836 0.395966 2.331234 -0.340448 1.800927 0.000002 22 H 24.674538 9.206642 12.753544 0.135625 1.172608 0.85601497E+01 0.83885126E+02 1.730301 1.634344 -0.854269 2.486418 0.999320 3.138229 8.256779 0.534153 1.170137 -0.738679 -0.028714 -0.015783 -0.017101 0.036960 -0.000166 0.015128 0.000686 0.000648 -0.025604 -0.018482 0.003958 0.014524 1.757870 1.923508 0.277419 0.311750 1.827125 0.174917 1.522975 0.000002 23 H 9.642619 2.326256 1.065451 0.107381 1.348234 0.98025024E+01 0.10146231E+03 2.031600 1.838473 -1.330970 2.249075 0.993390 3.780252 10.941865 0.457646 1.293031 -0.705606 -0.040154 -0.021657 0.021466 0.050419 -0.002110 -0.015165 -0.000354 -0.000755 -0.007451 -0.016224 0.001638 0.014586 2.197171 2.451850 0.660520 -0.396913 2.335793 -0.341245 1.803869 0.000002 24 H 9.607962 4.648357 1.101474 0.134173 1.180237 0.86275928E+01 0.84707762E+02 1.737376 1.640428 -0.857709 2.483953 0.999311 3.148226 8.289622 0.533355 1.169650 -0.738794 -0.029031 0.015966 0.017710 0.037568 -0.000000 -0.015132 0.000535 0.000570 -0.025680 -0.018500 0.003996 0.014504 1.765219 1.932126 -0.279633 -0.314120 1.834839 0.176302 1.528693 0.000002 25 H 17.175905 1.065435 11.528760 0.106998 1.348523 0.98053318E+01 0.10150575E+03 2.032551 1.839258 -1.331465 2.248813 0.993393 3.781427 10.948437 0.457323 1.293762 -0.705459 -0.040788 0.021537 0.021717 0.050981 -0.014964 0.002339 0.000317 0.002914 0.005333 -0.016106 0.001775 0.014331 2.198286 2.453115 -0.397132 -0.660997 1.804624 0.341478 2.337121 0.000002 26 H 17.141255 1.101461 9.206659 0.135355 1.177920 0.86090667E+01 0.84504750E+02 1.737685 1.640752 -0.864846 2.481816 0.999254 3.143209 8.283154 0.532133 1.172630 -0.738112 -0.028752 0.017193 -0.015703 0.036998 -0.015336 -0.000132 -0.000654 0.013025 0.011974 -0.018674 0.004002 0.014672 1.765541 1.932418 -0.314099 0.279585 1.528931 -0.176263 1.835274 0.000002 27 H 17.175901 12.789564 2.326258 0.106552 1.350075 0.98174397E+01 0.10165195E+03 2.033182 1.839684 -1.320885 2.252832 0.993557 3.782907 10.950150 0.457582 1.292765 -0.705668 -0.040656 -0.021546 -0.021943 0.050977 0.015189 -0.002372 0.000380 0.003402 0.004914 -0.016298 0.001655 0.014643 2.199042 2.454123 0.397503 0.661530 1.805145 0.341759 2.337859 0.000002 28 H 17.141244 12.753538 4.648359 0.135521 1.175910 0.85902398E+01 0.84260036E+02 1.734157 1.637699 -0.857184 2.484905 0.999322 3.141896 8.272333 0.533330 1.170830 -0.738516 -0.028749 -0.017274 0.015648 0.037010 0.015010 0.000193 -0.000730 0.013112 0.012008 -0.018403 0.004020 0.014383 1.761860 1.928149 0.312975 -0.278563 1.526068 -0.175632 1.831365 0.000002 29 H 28.023839 12.789551 11.528760 0.107381 1.348234 0.98025024E+01 0.10146231E+03 2.031600 1.838473 -1.330970 2.249075 0.993390 3.780252 10.941865 0.457646 1.293031 -0.705606 0.040154 -0.021466 0.021657 0.050419 -0.015165 -0.002110 -0.000354 0.003348 0.004857 -0.016224 0.001638 0.014586 2.197173 2.451849 -0.396912 0.660524 1.803872 -0.341248 2.335799 0.000002 30 H 12.991896 12.753531 9.206659 0.134173 1.180237 0.86275977E+01 0.84707817E+02 1.737376 1.640428 -0.857709 2.483953 0.999311 3.148226 8.289621 0.533355 1.169649 -0.738794 0.029031 -0.017710 -0.015966 0.037568 -0.015132 -0.000000 0.000535 0.013125 0.011985 -0.018500 0.003996 0.014504 1.765218 1.932123 -0.314118 -0.279633 1.528692 0.176301 1.834840 0.000002 31 H 12.957271 1.065448 2.326258 0.106406 1.347716 0.97949502E+01 0.10133003E+03 2.028044 1.835444 -1.315780 2.254673 0.993647 3.779081 10.923375 0.459049 1.289767 -0.706293 0.040850 0.021621 -0.021756 0.051084 0.015136 0.002167 -0.000425 0.002913 0.005110 -0.016233 0.001742 0.014491 2.193130 2.447228 0.395968 -0.658836 1.800928 -0.340449 2.331233 0.000002 32 H 12.991920 1.101468 4.648359 0.135625 1.172608 0.85601567E+01 0.83885209E+02 1.730302 1.634345 -0.854269 2.486418 0.999320 3.138229 8.256779 0.534153 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19.829126 4.189739 13.209374 -0.184835 35.571035 0.42151080E+03 0.98123602E+04 9.392204 6.799123 0.338113 2.084200 0.999783 29.115200 82.709404 0.639754 0.411271 -1.069802 0.008094 -0.006580 0.007664 0.012944 0.006272 -0.007383 -0.009812 0.026283 -0.010743 -0.018057 -0.002281 0.020338 12.358034 9.103064 -1.993734 -2.184223 21.723944 1.041366 6.247094 0.000004 69 C 3.766643 4.896363 0.000000 0.187062 45.244903 0.37301804E+03 0.84252713E+04 11.238662 6.561288 -0.308989 1.929080 0.998922 25.420481 71.216870 0.626574 0.432792 -1.055861 0.000663 0.034280 -0.000180 0.034287 -0.000458 -0.005838 -0.000282 -0.041348 -0.052333 -0.021155 -0.008248 0.029402 18.296187 9.989527 0.001394 2.143516 37.621786 0.000747 7.277248 0.000002 70 C 3.766640 6.348369 0.000000 -0.098803 91.575642 0.46568313E+03 0.11065204E+05 16.738920 7.211422 0.358762 2.070450 0.999791 29.578384 83.676210 0.615538 0.418777 -1.069686 -0.000186 -0.134545 0.000426 0.134546 0.000074 0.009819 0.000177 0.125700 0.099947 -0.079508 0.028012 0.051496 30.879378 9.669521 0.001440 0.049717 73.770709 0.000747 9.197905 0.000005 71 C 11.299936 8.958655 0.000000 0.185117 45.308539 0.37362813E+03 0.84420928E+04 11.246402 6.565200 -0.308808 1.928924 0.998883 25.442414 71.279940 0.626625 0.432601 -1.056029 0.000087 -0.034380 0.000126 0.034381 -0.000103 0.006439 -0.000045 -0.042390 -0.052694 -0.021924 -0.008053 0.029978 18.309810 9.997254 -0.001154 -2.145975 37.649952 0.000861 7.282223 0.000002 72 C 11.299939 7.506649 0.000000 -0.098535 91.573630 0.46567882E+03 0.11065286E+05 16.739056 7.211934 0.358273 2.070303 0.999785 29.577786 83.680407 0.615434 0.418840 -1.069625 0.000212 0.134817 -0.000474 0.134818 0.000140 -0.009910 0.000097 0.125496 0.099909 -0.079400 0.027905 0.051495 30.878114 9.669118 -0.002099 -0.049623 73.767522 0.001488 9.197702 0.000005 73 C 3.766643 -0.000007 4.896363 0.185117 45.308555 0.37362822E+03 0.84420955E+04 11.246405 6.565201 -0.308808 1.928924 0.998883 25.442413 71.279938 0.626625 0.432601 -1.056029 -0.000087 -0.000126 0.034380 0.034381 0.006439 -0.000103 -0.000045 0.005152 0.089932 -0.021924 -0.008053 0.029978 18.309847 9.997257 -2.145972 -0.001144 7.282230 0.000810 37.650055 0.000002 74 C 3.766640 -0.000009 6.348369 -0.098535 91.573645 0.46567878E+03 0.11065284E+05 16.739058 7.211934 0.358273 2.070303 0.999785 29.577785 83.680401 0.615434 0.418840 -1.069625 -0.000211 0.000474 -0.134817 0.134818 -0.009910 0.000140 0.000097 0.012794 -0.238199 -0.079400 0.027905 0.051495 30.878187 9.669129 -0.049617 -0.002058 9.197721 0.001375 73.767711 0.000005 75 C 11.299936 -0.000012 8.958655 0.187062 45.244915 0.37301816E+03 0.84252746E+04 11.238664 6.561289 -0.308989 1.929080 0.998922 25.420481 71.216871 0.626574 0.432792 -1.055861 -0.000663 0.000180 -0.034280 0.034287 -0.005838 -0.000458 -0.000282 0.005492 0.088189 -0.021155 -0.008248 0.029402 18.296177 9.989522 2.143512 0.001388 7.277243 0.000710 37.621765 0.000002 76 C 11.299939 -0.000010 7.506649 -0.098803 91.575640 0.46568313E+03 0.11065203E+05 16.738920 7.211421 0.358762 2.070450 0.999791 29.578384 83.676209 0.615538 0.418777 -1.069686 0.000186 -0.000426 0.134545 0.134546 0.009819 0.000074 0.000177 0.012876 -0.238523 -0.079508 0.028012 0.051496 30.879343 9.669517 0.049711 0.001415 9.197894 0.000688 73.770619 0.000005 77 C 18.833236 8.958655 0.000000 0.187017 45.249092 0.37305460E+03 0.84263079E+04 11.239409 6.561642 -0.309083 1.929030 0.998922 25.421667 71.221205 0.626552 0.432797 -1.055858 -0.000663 -0.034268 0.000180 0.034275 -0.000458 -0.005835 -0.000282 -0.041355 -0.052347 -0.021155 -0.008253 0.029408 18.297940 9.990171 0.001399 2.143623 37.625903 0.000746 7.277744 0.000002 78 C 18.833239 7.506649 0.000000 -0.098429 91.532976 0.46547421E+03 0.11058855E+05 16.733371 7.209357 0.359420 2.070725 0.999791 29.572351 83.650348 0.615691 0.418725 -1.069733 0.000186 0.134526 -0.000426 0.134527 0.000074 0.009823 0.000177 0.125666 0.099910 -0.079485 0.027997 0.051488 30.868496 9.666449 0.001454 0.049700 73.744015 0.000741 9.195024 0.000005 79 C 11.299943 4.896363 0.000000 0.185071 45.312740 0.37366485E+03 0.84431342E+04 11.247149 6.565554 -0.308901 1.928874 0.998883 25.443606 71.284284 0.626604 0.432605 -1.056026 -0.000087 0.034368 -0.000126 0.034369 -0.000103 0.006436 -0.000045 -0.042396 -0.052707 -0.021924 -0.008059 0.029983 18.311558 9.997898 -0.001154 -2.146081 37.654059 0.000861 7.282718 0.000002 80 C 11.299940 6.348369 0.000000 -0.098161 91.530953 0.46546982E+03 0.11058935E+05 16.733507 7.209870 0.358931 2.070578 0.999785 29.571750 83.654537 0.615587 0.418788 -1.069672 -0.000211 -0.134798 0.000474 0.134799 0.000140 -0.009913 0.000097 0.125462 0.099872 -0.079377 0.027890 0.051487 30.867225 9.666048 -0.002098 -0.049602 73.740807 0.001488 9.194820 0.000005 81 C 18.833236 -0.000012 8.958655 0.185071 45.312757 0.37366497E+03 0.84431373E+04 11.247152 6.565555 -0.308901 1.928874 0.998883 25.443606 71.284283 0.626604 0.432605 -1.056026 0.000087 0.000126 -0.034368 0.034369 0.006436 -0.000103 -0.000045 0.005156 0.089948 -0.021924 -0.008059 0.029983 18.311599 9.997899 -2.146076 -0.001140 7.282725 0.000808 37.654173 0.000002 82 C 18.833239 -0.000010 7.506649 -0.098161 91.530973 0.46546979E+03 0.11058933E+05 16.733509 7.209869 0.358931 2.070578 0.999785 29.571749 83.654532 0.615588 0.418788 -1.069672 0.000211 -0.000474 0.134798 0.134799 -0.009913 0.000140 0.000097 0.012795 -0.238129 -0.079377 0.027890 0.051487 30.867308 9.666058 -0.049593 -0.002042 9.194841 0.001369 73.741024 0.000005 83 C 11.299943 -0.000007 4.896363 0.187017 45.249102 0.37305472E+03 0.84263111E+04 11.239411 6.561643 -0.309083 1.929030 0.998922 25.421667 71.221203 0.626552 0.432797 -1.055858 0.000663 -0.000180 0.034268 0.034275 -0.005835 -0.000458 -0.000282 0.005496 0.088205 -0.021155 -0.008253 0.029408 18.297925 9.990166 2.143617 0.001388 7.277737 0.000710 37.625872 0.000002 84 C 11.299940 -0.000009 6.348369 -0.098429 91.532972 0.46547420E+03 0.11058854E+05 16.733371 7.209357 0.359420 2.070725 0.999791 29.572351 83.650347 0.615691 0.418725 -1.069733 -0.000186 0.000426 -0.134526 0.134527 0.009823 0.000074 0.000177 0.012878 -0.238454 -0.079485 0.027997 0.051488 30.868454 9.666447 0.049690 0.001415 9.195012 0.000688 73.743904 0.000005 85 N 3.766647 2.125360 0.000000 -0.216525 38.003732 0.52772396E+03 0.12825748E+05 9.603767 7.536090 -0.199586 1.970425 0.997557 27.799382 77.311619 0.624473 0.403568 -1.089043 0.001031 0.139255 0.000550 0.139260 0.000508 0.006560 0.000710 0.142105 0.043805 -0.078360 0.013746 0.064615 11.977821 11.433447 -0.000129 3.189135 16.596006 -0.000336 7.904011 0.000002 86 N 11.299932 11.729658 0.000000 -0.216725 38.002852 0.52763554E+03 0.12823697E+05 9.605493 7.536688 -0.203552 1.969280 0.997549 27.800214 77.326749 0.624264 0.403700 -1.088900 -0.000992 -0.138943 -0.000246 0.138946 0.000459 -0.006695 0.000324 0.141067 0.044612 -0.077972 0.013960 0.064012 11.980210 11.437733 0.001051 -3.191236 16.596943 -0.000225 7.905955 0.000002 87 N 3.766647 -0.000003 2.125360 -0.216725 38.002860 0.52763557E+03 0.12823698E+05 9.605494 7.536688 -0.203552 1.969280 0.997549 27.800214 77.326750 0.624264 0.403700 -1.088900 0.000992 0.000246 0.138943 0.138946 -0.006695 0.000459 0.000324 0.048228 -0.233907 -0.077972 0.013960 0.064012 11.980215 11.437732 -3.191235 0.001045 7.905954 -0.000237 16.596959 0.000002 88 N 11.299932 -0.000016 11.729658 -0.216525 38.003739 0.52772399E+03 0.12825749E+05 9.603769 7.536090 -0.199586 1.970425 0.997557 27.799382 77.311618 0.624473 0.403568 -1.089043 -0.001031 -0.000550 -0.139255 0.139260 0.006560 0.000508 0.000710 0.049150 -0.235060 -0.078360 0.013746 0.064615 11.977820 11.433445 3.189136 -0.000120 7.904010 -0.000345 16.596005 0.000002 89 N 18.833232 11.729658 0.000000 -0.216524 38.003626 0.52772260E+03 0.12825704E+05 9.603744 7.536075 -0.199578 1.970428 0.997557 27.799330 77.311382 0.624474 0.403567 -1.089043 -0.001031 -0.139257 -0.000550 0.139261 0.000508 0.006559 0.000710 0.142103 0.043803 -0.078359 0.013745 0.064614 11.977791 11.433417 -0.000130 3.189126 16.595969 -0.000337 7.903986 0.000002 90 N 11.299947 2.125360 0.000000 -0.216725 38.002747 0.52763419E+03 0.12823653E+05 9.605470 7.536673 -0.203544 1.969283 0.997549 27.800162 77.326512 0.624266 0.403699 -1.088901 0.000992 0.138944 0.000246 0.138948 0.000459 -0.006694 0.000324 0.141065 0.044611 -0.077971 0.013960 0.064011 11.980180 11.437705 0.001051 -3.191228 16.596906 -0.000225 7.905930 0.000002 91 N 18.833232 -0.000016 11.729658 -0.216725 38.002755 0.52763422E+03 0.12823654E+05 9.605471 7.536673 -0.203544 1.969283 0.997549 27.800162 77.326511 0.624266 0.403699 -1.088901 -0.000992 -0.000246 -0.138944 0.138948 -0.006694 0.000459 0.000324 0.048227 -0.233903 -0.077971 0.013960 0.064011 11.980183 11.437700 -3.191226 0.001046 7.905928 -0.000237 16.596920 0.000002 92 N 11.299947 -0.000003 2.125360 -0.216524 38.003634 0.52772263E+03 0.12825705E+05 9.603746 7.536075 -0.199578 1.970428 0.997557 27.799330 77.311382 0.624474 0.403567 -1.089043 0.001031 0.000550 0.139257 0.139261 0.006559 0.000508 0.000710 0.049150 -0.235056 -0.078359 0.013745 0.064614 11.977790 11.433416 3.189127 -0.000120 7.903986 -0.000346 16.595968 0.000002 93 F 1.698006 0.000000 0.000000 -0.504788 38.681139 0.53374265E+03 0.12593018E+05 9.164268 7.070909 -0.285567 2.047564 0.991350 23.264876 57.330262 0.739024 0.351277 -1.164718 0.051676 -0.000005 -0.000100 0.051676 0.000033 0.000065 0.000130 0.016448 -0.016380 -0.005608 -0.005346 0.010954 12.386376 22.446322 -0.000469 0.000803 7.356814 -0.000296 7.355994 0.000001 94 F 5.835294 0.000000 0.000000 -0.504788 38.681142 0.53374269E+03 0.12593019E+05 9.164268 7.070909 -0.285567 2.047564 0.991350 23.264877 57.330263 0.739024 0.351277 -1.164718 -0.051676 0.000100 0.000005 0.051676 0.000065 0.000033 0.000130 0.016414 -0.016481 -0.005608 -0.005346 0.010954 12.386379 22.446331 0.000792 -0.000476 7.355993 -0.000296 7.356814 0.000001 95 F 13.368594 0.000000 0.000000 -0.504789 38.681138 0.53374280E+03 0.12593022E+05 9.164267 7.070909 -0.285566 2.047563 0.991350 23.264882 57.330276 0.739024 0.351277 -1.164718 -0.051676 0.000005 0.000100 0.051676 0.000033 0.000065 0.000130 0.016448 -0.016381 -0.005608 -0.005346 0.010954 12.386372 22.446326 -0.000469 0.000803 7.356806 -0.000296 7.355986 0.000001 96 F 9.231306 0.000000 0.000000 -0.504789 38.681140 0.53374284E+03 0.12593023E+05 9.164267 7.070909 -0.285566 2.047563 0.991350 23.264883 57.330277 0.739024 0.351277 -1.164718 0.051676 -0.000100 -0.000005 0.051676 0.000065 0.000033 0.000130 0.016414 -0.016482 -0.005608 -0.005346 0.010954 12.386375 22.446334 0.000792 -0.000476 7.355985 -0.000296 7.356806 0.000001 97 F 22.599878 12.958596 1.406284 -0.576706 20.312260 0.32922327E+03 0.69042175E+04 5.653675 5.418262 0.905147 2.417786 0.999506 23.260022 54.564258 0.873417 0.334396 -1.175660 0.000332 -0.036231 0.053354 0.064494 0.000067 0.000095 0.003362 0.003226 -0.047717 -0.016403 0.006834 0.009569 6.034317 6.802922 -0.000022 0.000245 5.192134 -0.852216 6.107894 0.000001 98 F 7.533280 0.896403 12.448734 -0.576706 20.312260 0.32922327E+03 0.69042175E+04 5.653675 5.418262 0.905148 2.417786 0.999506 23.260022 54.564259 0.873417 0.334396 -1.175660 -0.000332 0.036231 -0.053354 0.064494 0.000067 0.000095 0.003362 0.003226 -0.047717 -0.016403 0.006834 0.009569 6.034317 6.802923 -0.000020 0.000243 5.192134 -0.852215 6.107894 0.000001 99 F 15.066561 12.448716 12.958598 -0.576936 20.311083 0.32920252E+03 0.69036280E+04 5.652947 5.417708 0.909628 2.419174 0.999533 23.262832 54.569062 0.873560 0.334348 -1.175709 0.000313 -0.053765 -0.036495 0.064982 -0.000052 -0.000156 -0.003761 0.026076 0.018818 -0.016788 0.006879 0.009909 6.033397 6.801554 -0.000151 0.000376 6.107407 0.851946 5.191228 0.000001 100 F 15.066597 1.406283 0.896420 -0.576936 20.311083 0.32920250E+03 0.69036276E+04 5.652947 5.417708 0.909628 2.419174 0.999533 23.262831 54.569060 0.873560 0.334348 -1.175709 -0.000313 0.053765 0.036495 0.064982 -0.000053 -0.000156 -0.003761 0.026076 0.018818 -0.016788 0.006879 0.009909 6.033396 6.801554 -0.000151 0.000378 6.107407 0.851946 5.191228 0.000001 101 F 15.066578 1.406267 12.958598 -0.576706 20.312261 0.32922335E+03 0.69042196E+04 5.653675 5.418263 0.905148 2.417786 0.999506 23.260023 54.564262 0.873416 0.334396 -1.175660 0.000332 0.053354 -0.036231 0.064494 0.000095 0.000067 0.003362 0.025472 0.019019 -0.016403 0.006834 0.009569 6.034309 6.802925 0.000229 -0.000026 6.107880 -0.852201 5.192123 0.000001 102 F 15.066580 12.448732 0.896420 -0.576706 20.312260 0.32922332E+03 0.69042188E+04 5.653675 5.418262 0.905148 2.417786 0.999506 23.260023 54.564260 0.873417 0.334396 -1.175660 -0.000332 -0.053354 0.036231 0.064494 0.000095 0.000067 0.003362 0.025472 0.019019 -0.016403 0.006834 0.009569 6.034309 6.802925 0.000229 -0.000028 6.107880 -0.852201 5.192122 0.000001 103 F 22.599861 12.958581 12.448734 -0.576936 20.311084 0.32920252E+03 0.69036280E+04 5.652947 5.417708 0.909628 2.419174 0.999533 23.262832 54.569063 0.873560 0.334348 -1.175709 0.000313 -0.036495 -0.053766 0.064982 -0.000156 -0.000053 -0.003761 0.003629 -0.048523 -0.016788 0.006879 0.009909 6.033395 6.801551 0.000376 -0.000154 5.191225 0.851945 6.107409 0.000001 104 F 7.533297 0.896418 1.406284 -0.576936 20.311085 0.32920254E+03 0.69036286E+04 5.652947 5.417708 0.909628 2.419174 0.999533 23.262832 54.569064 0.873560 0.334348 -1.175709 -0.000313 0.036495 0.053766 0.064982 -0.000156 -0.000052 -0.003761 0.003629 -0.048523 -0.016788 0.006879 0.009909 6.033396 6.801552 0.000373 -0.000154 5.191225 0.851945 6.107410 0.000001 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 0.000228 The total net atomic charge of the unit cell is 0.000005 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= 450472 The rms potential error without charges in kcal/mol is= 2.84028 The rms potential error with partial charges in kcal/mol is= 0.48237 The RRMSE value at monopole order= 0.16983 The rms potential error with partial charges and cloud penetration in kcal/mol is= 0.48957 The RRMSE value at monopole order with cloud penetration is= 0.17237 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.14937 The RRMSE value at dipole order= 0.05259 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.14930 The RRMSE value at dipole order with cloud penetration= 0.05257 ****************************************************** 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.