44 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 6.811900 0.000000 0.000000 }, { 0.000000 7.318300 0.000000 }, { 0.000000 0.000000 13.784600 }] Zn 5.108925 1.336541 8.081084 0.026261 Zn 1.702975 2.322609 1.188784 0.026185 Zn 1.702975 5.981759 5.703516 0.026250 Zn 5.108925 4.995691 12.595816 0.026196 Zn 0.000000 3.659150 6.892300 0.618543 Zn 0.000000 0.000000 0.000000 0.618516 Zn 3.405950 3.659150 6.892300 0.618542 Zn 3.405950 0.000000 0.000000 0.618515 H 0.262939 1.009194 10.570031 0.074331 H 6.548961 2.649956 3.677731 0.074328 H 3.668889 6.309106 3.214569 0.074330 H 3.143011 4.668344 10.106869 0.074328 H 6.548961 6.309106 3.214569 0.074330 H 0.262939 4.668344 10.106869 0.074328 H 3.143011 1.009194 10.570031 0.074331 H 3.668889 2.649956 3.677731 0.074328 H 5.108925 2.129625 5.941163 0.435262 H 1.702975 1.529525 12.833463 0.435267 H 1.702975 5.188675 7.843437 0.435263 H 5.108925 5.788775 0.951137 0.435265 C 6.170219 0.930888 10.848756 0.126279 C 0.641681 2.728262 3.956456 0.126280 C 2.764269 6.387412 2.935844 0.126277 C 4.047631 4.590038 9.828144 0.126281 C 0.641681 6.387412 2.935844 0.126275 C 6.170219 4.590038 9.828144 0.126279 C 4.047631 0.930888 10.848756 0.126276 C 2.764269 2.728262 3.956456 0.126277 N 5.798970 0.589123 12.067039 -0.193268 N 1.012930 3.070027 5.174739 -0.193258 N 2.393020 6.729177 1.717561 -0.193269 N 4.418880 4.248273 8.609861 -0.193256 N 1.012930 6.729177 1.717561 -0.193245 N 5.798970 4.248273 8.609861 -0.193232 N 4.418880 0.589123 12.067039 -0.193244 N 2.393020 3.070027 5.174739 -0.193234 N 5.108925 1.156291 10.044287 -0.223010 N 1.702975 2.502859 3.151987 -0.223019 N 1.702975 6.162009 3.740313 -0.223010 N 5.108925 4.815441 10.632613 -0.223019 O 5.108925 2.569455 6.527559 -0.871712 O 1.702975 1.089695 13.419859 -0.871717 O 1.702975 4.748845 7.257041 -0.871712 O 5.108925 6.228605 0.364741 -0.871717 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 5.108925 1.336541 8.081084 0.026261 276.135867 0.81439591E+04 0.38199513E+06 35.559051 30.651395 -0.523721 1.479889 0.998151 89.395412 316.617496 0.301848 0.432610 -1.099160 0.000000 0.506418 0.271116 0.574425 0.000001 -0.000000 -0.598551 -0.622425 0.992522 -0.476633 -0.367344 0.843977 39.249736 20.843791 0.000000 -0.000013 43.990418 -18.383207 52.914999 -0.000319 2 Zn 1.702975 2.322609 1.188784 0.026185 276.140425 0.81441560E+04 0.38200683E+06 35.559468 30.651790 -0.523733 1.479882 0.998151 89.396406 316.622471 0.301845 0.432610 -1.099159 0.000000 -0.506426 0.271126 0.574436 -0.000000 0.000001 0.598552 -0.622526 0.992613 -0.476698 -0.367311 0.844010 39.250168 20.844111 0.000001 0.000012 43.991141 18.383389 52.915253 -0.000320 3 Zn 1.702975 5.981759 5.703516 0.026250 276.136425 0.81439852E+04 0.38199668E+06 35.559106 30.651452 -0.523724 1.479888 0.998151 89.395521 316.618068 0.301847 0.432610 -1.099160 -0.000000 -0.506418 -0.271115 0.574423 0.000000 0.000001 -0.598546 -0.622449 0.992545 -0.476649 -0.367330 0.843979 39.249790 20.843832 -0.000004 0.000014 43.990490 -18.383219 52.915048 -0.000323 4 Zn 5.108925 4.995691 12.595816 0.026196 276.139670 0.81441220E+04 0.38200484E+06 35.559408 30.651728 -0.523733 1.479883 0.998151 89.396234 316.621690 0.301845 0.432610 -1.099159 0.000001 0.506425 -0.271127 0.574435 -0.000001 -0.000001 0.598557 -0.622510 0.992581 -0.476685 -0.367322 0.844007 39.250110 20.844068 -0.000002 -0.000012 43.991054 18.383379 52.915210 -0.000324 5 Zn 0.000000 3.659150 6.892300 0.618543 180.918330 0.33530963E+04 0.12613955E+06 27.422746 19.807595 -0.416651 1.645614 0.999020 61.306391 195.231319 0.371067 0.438782 -1.093937 0.000003 -0.000004 0.000001 0.000005 0.265599 -0.078467 0.098493 0.396548 -0.028919 -0.368986 0.030643 0.338343 34.530864 49.477923 7.324196 -20.374832 20.779562 1.016891 33.335107 0.000417 6 Zn 0.000000 0.000000 0.000000 0.618516 180.924772 0.33532224E+04 0.12614554E+06 27.423340 19.807935 -0.416651 1.645606 0.999020 61.307667 195.236633 0.371064 0.438780 -1.093937 0.000001 -0.000001 -0.000002 0.000003 0.265629 0.078481 -0.098523 0.396586 -0.028894 -0.369042 0.030668 0.338374 34.531722 49.479414 7.324375 20.375436 20.779986 -1.016862 33.335766 0.000416 7 Zn 3.405950 3.659150 6.892300 0.618542 180.918586 0.33531018E+04 0.12613981E+06 27.422769 19.807610 -0.416650 1.645614 0.999020 61.306446 195.231546 0.371067 0.438782 -1.093937 -0.000001 -0.000002 0.000003 0.000003 -0.265599 0.078467 0.098494 0.396550 -0.028919 -0.368988 0.030644 0.338344 34.530894 49.477964 -7.324203 20.374854 20.779580 1.016891 33.335139 0.000417 8 Zn 3.405950 0.000000 0.000000 0.618515 180.924894 0.33532250E+04 0.12614566E+06 27.423351 19.807942 -0.416651 1.645606 0.999020 61.307693 195.236741 0.371064 0.438780 -1.093937 -0.000001 -0.000002 0.000000 0.000003 -0.265630 -0.078481 -0.098523 0.396588 -0.028891 -0.369043 0.030668 0.338375 34.531737 49.479434 -7.324378 -20.375447 20.779995 -1.016861 33.335782 0.000418 9 H 0.262939 1.009194 10.570031 0.074331 1.664294 0.13144365E+02 0.14923611E+03 2.473260 2.232079 -1.694368 2.051733 0.986732 4.820438 15.556214 0.379543 1.421383 -0.676038 0.037550 0.004443 -0.000884 0.037822 -0.000143 0.027758 -0.009197 0.037655 -0.056468 -0.034447 -0.006971 0.041418 2.555021 3.683185 0.156503 -0.441138 1.912784 -0.078922 2.069093 0.000044 10 H 6.548961 2.649956 3.677731 0.074328 1.664338 0.13144780E+02 0.14924203E+03 2.473301 2.232112 -1.694396 2.051717 0.986731 4.820522 15.556556 0.379541 1.421380 -0.676038 -0.037549 -0.004443 -0.000881 0.037821 -0.000144 -0.027761 0.009196 0.037654 -0.056476 -0.034450 -0.006970 0.041420 2.555065 3.683260 0.156507 0.441148 1.912810 0.078924 2.069125 0.000044 11 H 3.668889 6.309106 3.214569 0.074330 1.664303 0.13144449E+02 0.14923733E+03 2.473270 2.232087 -1.694376 2.051729 0.986732 4.820457 15.556297 0.379542 1.421383 -0.676038 0.037550 -0.004443 0.000884 0.037822 0.000143 -0.027759 -0.009196 0.037655 -0.056469 -0.034447 -0.006971 0.041418 2.555031 3.683203 -0.156504 0.441140 1.912790 -0.078922 2.069101 0.000043 12 H 3.143011 4.668344 10.106869 0.074328 1.664337 0.13144771E+02 0.14924187E+03 2.473299 2.232111 -1.694394 2.051718 0.986732 4.820518 15.556533 0.379541 1.421378 -0.676039 -0.037549 0.004443 0.000881 0.037821 0.000144 0.027761 0.009196 0.037654 -0.056476 -0.034450 -0.006970 0.041420 2.555063 3.683256 -0.156506 -0.441147 1.912809 0.078924 2.069123 0.000045 13 H 6.548961 6.309106 3.214569 0.074330 1.664307 0.13144485E+02 0.14923785E+03 2.473273 2.232090 -1.694380 2.051727 0.986732 4.820465 15.556331 0.379542 1.421383 -0.676038 -0.037550 -0.004443 0.000884 0.037822 -0.000143 0.027759 -0.009196 0.037655 -0.056470 -0.034447 -0.006971 0.041418 2.555035 3.683208 0.156504 -0.441141 1.912793 -0.078923 2.069104 0.000045 14 H 0.262939 4.668344 10.106869 0.074328 1.664339 0.13144787E+02 0.14924212E+03 2.473301 2.232113 -1.694397 2.051717 0.986731 4.820522 15.556553 0.379541 1.421379 -0.676038 0.037549 0.004443 0.000882 0.037821 -0.000144 -0.027761 0.009196 0.037654 -0.056476 -0.034450 -0.006970 0.041420 2.555065 3.683259 0.156506 0.441147 1.912811 0.078924 2.069125 0.000044 15 H 3.143011 1.009194 10.570031 0.074331 1.664296 0.13144383E+02 0.14923638E+03 2.473263 2.232082 -1.694373 2.051731 0.986732 4.820443 15.556240 0.379542 1.421384 -0.676038 -0.037550 0.004443 -0.000885 0.037822 0.000143 -0.027758 -0.009197 0.037655 -0.056468 -0.034447 -0.006971 0.041418 2.555024 3.683189 -0.156503 0.441138 1.912786 -0.078922 2.069095 0.000045 16 H 3.668889 2.649956 3.677731 0.074328 1.664339 0.13144791E+02 0.14924219E+03 2.473302 2.232114 -1.694398 2.051716 0.986731 4.820525 15.556571 0.379540 1.421380 -0.676038 0.037549 -0.004443 -0.000882 0.037822 0.000144 0.027761 0.009196 0.037654 -0.056477 -0.034450 -0.006970 0.041421 2.555067 3.683262 -0.156507 -0.441148 1.912812 0.078924 2.069126 0.000044 17 H 5.108925 2.129625 5.941163 0.435262 0.376343 0.23016382E+01 0.17637988E+02 1.109283 1.094322 -1.475929 2.370673 0.999598 2.536939 7.727580 0.409647 1.951124 -0.598583 0.000000 -0.003612 -0.015628 0.016040 -0.000000 -0.000000 0.002405 0.030358 0.058213 -0.025011 0.005477 0.019535 1.113562 1.069760 0.000000 -0.000000 1.075543 0.085362 1.195382 0.000008 18 H 1.702975 1.529525 12.833463 0.435267 0.376332 0.23015467E+01 0.17637108E+02 1.109261 1.094301 -1.475936 2.370675 0.999598 2.536883 7.727364 0.409650 1.951126 -0.598583 -0.000000 0.003612 -0.015628 0.016039 -0.000000 0.000000 -0.002405 0.030357 0.058211 -0.025010 0.005477 0.019534 1.113539 1.069739 0.000000 0.000000 1.075522 -0.085359 1.195357 0.000008 19 H 1.702975 5.188675 7.843437 0.435263 0.376340 0.23016151E+01 0.17637765E+02 1.109277 1.094317 -1.475932 2.370673 0.999598 2.536924 7.727520 0.409648 1.951123 -0.598583 0.000000 0.003612 0.015628 0.016040 0.000000 -0.000000 0.002405 0.030357 0.058213 -0.025011 0.005477 0.019534 1.113556 1.069754 0.000000 0.000000 1.075537 0.085361 1.195375 0.000008 20 H 5.108925 5.788775 0.951137 0.435265 0.376335 0.23015739E+01 0.17637371E+02 1.109268 1.094308 -1.475935 2.370674 0.999598 2.536901 7.727434 0.409649 1.951126 -0.598583 -0.000000 -0.003612 0.015628 0.016039 0.000000 -0.000000 -0.002405 0.030357 0.058212 -0.025011 0.005477 0.019534 1.113546 1.069746 0.000000 -0.000000 1.075529 -0.085360 1.195364 0.000008 21 C 6.170219 0.930888 10.848756 0.126279 25.894555 0.34177058E+03 0.77524634E+04 8.131831 6.487551 -0.265213 1.924881 0.996785 28.289966 86.502916 0.584713 0.461804 -1.012074 -0.055515 -0.000478 -0.005876 0.055827 0.006283 0.029935 -0.006417 -0.015575 -0.096132 -0.049005 0.021969 0.027036 8.821752 11.463614 0.220378 -0.548994 5.284693 -1.886322 9.716950 0.000012 22 C 0.641681 2.728262 3.956456 0.126280 25.894556 0.34177007E+03 0.77524509E+04 8.131835 6.487547 -0.265220 1.924879 0.996785 28.289983 86.503037 0.584713 0.461805 -1.012074 0.055516 0.000476 -0.005875 0.055828 0.006282 -0.029940 0.006416 -0.015577 -0.096142 -0.049011 0.021973 0.027038 8.821759 11.463656 0.220381 0.549001 5.284688 1.886317 9.716933 0.000012 23 C 2.764269 6.387412 2.935844 0.126277 25.894562 0.34177056E+03 0.77524636E+04 8.131834 6.487551 -0.265217 1.924879 0.996785 28.289980 86.502991 0.584713 0.461805 -1.012074 -0.055515 0.000478 0.005876 0.055827 -0.006284 -0.029936 -0.006417 -0.015575 -0.096132 -0.049006 0.021969 0.027037 8.821757 11.463629 -0.220379 0.548996 5.284693 -1.886321 9.716950 0.000013 24 C 4.047631 4.590038 9.828144 0.126281 25.894558 0.34177008E+03 0.77524514E+04 8.131836 6.487548 -0.265220 1.924878 0.996785 28.289985 86.503046 0.584713 0.461805 -1.012074 0.055515 -0.000476 0.005875 0.055827 -0.006282 0.029940 0.006416 -0.015578 -0.096144 -0.049011 0.021973 0.027038 8.821760 11.463654 -0.220381 -0.549000 5.284689 1.886318 9.716936 0.000012 25 C 0.641681 6.387412 2.935844 0.126275 25.894697 0.34177270E+03 0.77525243E+04 8.131863 6.487572 -0.265218 1.924878 0.996785 28.290065 86.503321 0.584712 0.461805 -1.012074 0.055516 0.000478 0.005877 0.055828 0.006284 0.029935 -0.006417 -0.015575 -0.096132 -0.049005 0.021969 0.027036 8.821791 11.463670 0.220383 -0.549006 5.284710 -1.886331 9.716991 0.000012 26 C 6.170219 4.590038 9.828144 0.126279 25.894674 0.34177193E+03 0.77525033E+04 8.131860 6.487565 -0.265218 1.924878 0.996785 28.290050 86.503288 0.584712 0.461805 -1.012074 -0.055515 -0.000476 0.005876 0.055828 0.006282 -0.029940 0.006417 -0.015577 -0.096144 -0.049011 0.021973 0.027038 8.821787 11.463688 0.220385 0.549010 5.284703 1.886327 9.716971 0.000012 27 C 4.047631 0.930888 10.848756 0.126276 25.894679 0.34177255E+03 0.77525195E+04 8.131858 6.487571 -0.265215 1.924879 0.996785 28.290042 86.503219 0.584712 0.461805 -1.012074 0.055515 -0.000478 -0.005877 0.055828 -0.006284 -0.029934 -0.006417 -0.015575 -0.096133 -0.049005 0.021968 0.027036 8.821784 11.463653 -0.220382 0.549003 5.284709 -1.886332 9.716991 0.000013 28 C 2.764269 2.728262 3.956456 0.126277 25.894669 0.34177187E+03 0.77525016E+04 8.131859 6.487565 -0.265219 1.924878 0.996785 28.290047 86.503278 0.584712 0.461805 -1.012074 -0.055516 0.000476 -0.005875 0.055828 -0.006282 0.029939 0.006416 -0.015577 -0.096143 -0.049011 0.021973 0.027038 8.821787 11.463690 -0.220384 -0.549010 5.284703 1.886326 9.716968 0.000012 29 N 5.798970 0.589123 12.067039 -0.193268 39.546473 0.57104049E+03 0.14389464E+05 10.275835 8.081763 -0.584776 1.830208 0.994937 30.239409 90.353718 0.566698 0.428920 -1.055099 -0.137791 -0.001237 -0.098502 0.169383 0.046286 -0.043418 -0.067036 0.132449 -0.098652 -0.109121 -0.014631 0.123752 11.732105 12.504992 -0.240342 2.085752 7.104894 -3.310729 15.586430 0.000165 30 N 1.012930 3.070027 5.174739 -0.193258 39.546059 0.57103385E+03 0.14389245E+05 10.275752 8.081708 -0.584756 1.830217 0.994937 30.239144 90.352550 0.566701 0.428919 -1.055100 0.137791 0.001235 -0.098499 0.169381 0.046284 0.043420 0.067032 0.132443 -0.098646 -0.109115 -0.014633 0.123748 11.731999 12.504876 -0.240333 -2.085713 7.104834 3.310696 15.586288 0.000165 31 N 2.393020 6.729177 1.717561 -0.193269 39.546475 0.57104048E+03 0.14389465E+05 10.275839 8.081765 -0.584780 1.830206 0.994937 30.239412 90.353754 0.566698 0.428921 -1.055099 -0.137791 0.001237 0.098502 0.169383 -0.046286 0.043418 -0.067035 0.132449 -0.098650 -0.109120 -0.014632 0.123752 11.732111 12.505003 0.240341 -2.085752 7.104896 -3.310729 15.586433 0.000165 32 N 4.418880 4.248273 8.609861 -0.193256 39.546109 0.57103468E+03 0.14389272E+05 10.275761 8.081714 -0.584757 1.830216 0.994937 30.239172 90.352669 0.566701 0.428919 -1.055100 0.137791 -0.001235 0.098499 0.169381 -0.046284 -0.043419 0.067033 0.132444 -0.098649 -0.109117 -0.014632 0.123749 11.732010 12.504883 0.240334 2.085717 7.104841 3.310702 15.586307 0.000164 33 N 1.012930 6.729177 1.717561 -0.193245 39.545765 0.57102847E+03 0.14389076E+05 10.275693 8.081662 -0.584758 1.830218 0.994937 30.239046 90.352168 0.566704 0.428919 -1.055101 0.137792 0.001237 0.098502 0.169384 0.046285 -0.043419 -0.067034 0.132448 -0.098649 -0.109119 -0.014632 0.123751 11.731934 12.504821 -0.240329 2.085687 7.104796 -3.310667 15.586186 0.000166 34 N 5.798970 4.248273 8.609861 -0.193232 39.545373 0.57102225E+03 0.14388869E+05 10.275611 8.081608 -0.584735 1.830228 0.994937 30.238792 90.351028 0.566707 0.428918 -1.055102 -0.137791 -0.001235 0.098499 0.169381 0.046283 0.043420 0.067032 0.132445 -0.098649 -0.109116 -0.014633 0.123749 11.731829 12.504696 -0.240323 -2.085651 7.104738 3.310638 15.586051 0.000164 35 N 4.418880 0.589123 12.067039 -0.193244 39.545772 0.57102863E+03 0.14389081E+05 10.275693 8.081662 -0.584756 1.830219 0.994937 30.239049 90.352174 0.566704 0.428918 -1.055101 0.137792 -0.001237 -0.098502 0.169384 -0.046285 0.043419 -0.067035 0.132448 -0.098651 -0.109120 -0.014631 0.123751 11.731934 12.504815 0.240331 -2.085690 7.104797 -3.310669 15.586190 0.000164 36 N 2.393020 3.070027 5.174739 -0.193234 39.545358 0.57102199E+03 0.14388861E+05 10.275609 8.081607 -0.584736 1.830228 0.994937 30.238783 90.350993 0.566707 0.428918 -1.055102 -0.137792 0.001234 -0.098498 0.169381 -0.046283 -0.043420 0.067031 0.132443 -0.098646 -0.109114 -0.014634 0.123748 11.731826 12.504697 0.240323 2.085651 7.104736 3.310635 15.586045 0.000164 37 N 5.108925 1.156291 10.044287 -0.223010 35.580454 0.52548820E+03 0.12930373E+05 9.360099 7.639829 -0.407798 1.909858 0.994442 28.880825 84.442130 0.597616 0.416520 -1.066061 -0.000000 -0.028567 0.082972 0.087752 -0.000000 0.000000 -0.015264 0.024767 -0.113531 -0.042587 0.011281 0.031305 10.400686 9.512977 -0.000002 0.000004 7.039656 -3.555096 14.649425 0.000028 38 N 1.702975 2.502859 3.151987 -0.223019 35.580287 0.52548593E+03 0.12930307E+05 9.360080 7.639823 -0.407824 1.909853 0.994441 28.880772 84.442013 0.597615 0.416521 -1.066060 0.000000 0.028564 0.082975 0.087754 -0.000000 -0.000000 0.015263 0.024760 -0.113528 -0.042585 0.011284 0.031301 10.400654 9.513004 -0.000002 -0.000005 7.039638 3.555069 14.649320 0.000029 39 N 1.702975 6.162009 3.740313 -0.223010 35.580414 0.52548752E+03 0.12930353E+05 9.360094 7.639826 -0.407800 1.909858 0.994442 28.880808 84.442084 0.597616 0.416520 -1.066061 -0.000000 0.028567 -0.082972 0.087752 -0.000000 -0.000000 -0.015264 0.024767 -0.113531 -0.042587 0.011281 0.031305 10.400680 9.512983 0.000002 -0.000004 7.039651 -3.555090 14.649406 0.000028 40 N 5.108925 4.815441 10.632613 -0.223019 35.580325 0.52548650E+03 0.12930324E+05 9.360085 7.639825 -0.407821 1.909853 0.994441 28.880787 84.442055 0.597615 0.416521 -1.066060 0.000000 -0.028564 -0.082975 0.087754 0.000000 0.000000 0.015263 0.024760 -0.113528 -0.042585 0.011283 0.031302 10.400661 9.513004 0.000002 0.000005 7.039642 3.555074 14.649337 0.000028 41 O 5.108925 2.569455 6.527559 -0.871712 49.519387 0.95099120E+03 0.27184765E+05 11.434584 9.993615 -1.052549 1.626944 0.995991 37.536992 118.915456 0.544073 0.393822 -1.079365 0.000000 0.067676 0.082282 0.106538 -0.000001 -0.000000 0.034345 0.196181 0.471557 -0.180180 0.019498 0.160682 12.351850 14.555949 -0.000001 -0.000008 10.700980 -0.136614 11.798620 0.000095 42 O 1.702975 1.089695 13.419859 -0.871717 49.518985 0.95098105E+03 0.27184410E+05 11.434549 9.993584 -1.052574 1.626940 0.995990 37.536768 118.914712 0.544072 0.393824 -1.079363 -0.000000 -0.067679 0.082280 0.106539 -0.000000 0.000001 -0.034345 0.196177 0.471555 -0.180178 0.019496 0.160682 12.351819 14.555950 -0.000001 0.000007 10.700950 0.136610 11.798556 0.000094 43 O 1.702975 4.748845 7.257041 -0.871712 49.519224 0.95098731E+03 0.27184623E+05 11.434558 9.993595 -1.052549 1.626945 0.995991 37.536889 118.915005 0.544073 0.393822 -1.079365 0.000000 -0.067677 -0.082281 0.106538 0.000000 0.000001 0.034343 0.196174 0.471552 -0.180175 0.019495 0.160680 12.351820 14.555915 0.000001 0.000008 10.700956 -0.136613 11.798589 0.000094 44 O 5.108925 6.228605 0.364741 -0.871717 49.519122 0.95098430E+03 0.27184530E+05 11.434569 9.993599 -1.052573 1.626939 0.995991 37.536861 118.915112 0.544071 0.393824 -1.079363 -0.000000 0.067680 -0.082281 0.106539 0.000000 -0.000001 -0.034346 0.196183 0.471561 -0.180181 0.019498 0.160684 12.351842 14.555976 0.000001 -0.000007 10.700969 0.136611 11.798582 0.000093 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 0.002672 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= 0 The rms potential error without charges in kcal/mol is= NaN The rms potential error with partial charges in kcal/mol is= NaN The RRMSE value at monopole order= NaN The rms potential error with partial charges and cloud penetration in kcal/mol is= NaN The RRMSE value at monopole order with cloud penetration is= NaN The rms potential error with partial charges and atomic dipoles in kcal/mol is= NaN The RRMSE value at dipole order= NaN The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= NaN The RRMSE value at dipole order with cloud penetration= NaN ****************************************************** 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.