43 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 7.393700 0.000000 0.000000 }, { 0.000000 10.962300 0.000000 }, { 0.000000 -4.219094 11.907748 }] Zn 0.000000 0.000000 0.000000 0.760725 H 1.698333 6.606923 0.232201 0.109931 H 1.698333 0.136283 11.675547 0.109931 H 5.695367 0.136283 11.675547 0.109931 H 5.695367 6.606923 0.232201 0.109930 H 0.000000 7.387989 8.930811 0.092537 H 0.000000 6.450783 6.857672 0.130331 H 0.000000 2.851532 8.597394 0.126460 H 0.000000 3.899035 10.671724 0.096518 H 0.000000 -0.644783 2.976937 0.092537 H 0.000000 0.292423 5.050076 0.130331 H 0.000000 3.891674 3.310354 0.126461 H 0.000000 2.844171 1.236024 0.096518 C 2.517555 9.037445 0.646591 0.306864 C 2.507943 6.158840 0.141702 -0.163203 C 2.517555 -2.294239 11.261157 0.306864 C 2.507943 0.584366 11.766046 -0.163199 C 4.876145 -2.294239 11.261157 0.306863 C 4.885757 0.584366 11.766046 -0.163203 C 4.876145 9.037445 0.646591 0.306863 C 4.885757 6.158840 0.141702 -0.163199 C 3.696850 8.319915 0.564427 -0.228569 C 3.696850 6.863426 0.294121 0.112340 C 3.696850 -1.576709 11.343321 -0.228569 C 3.696850 -0.120220 11.613627 0.112340 C 0.000000 6.459667 8.865318 0.098859 C 0.000000 5.903501 7.610242 -0.194096 C 0.000000 4.530972 7.464967 0.171903 C 0.000000 4.005699 6.082478 -0.106744 C 0.000000 3.780027 8.643834 -0.177740 C 0.000000 4.413351 9.897720 0.079897 C 0.000000 0.283539 3.042430 0.098860 C 0.000000 0.839705 4.297506 -0.194097 C 0.000000 2.212234 4.442781 0.171899 C 0.000000 2.737507 5.825270 -0.106712 C 0.000000 2.963179 3.263914 -0.177739 C 0.000000 2.329855 2.010028 0.079897 N 1.521623 9.621179 0.716846 -0.441272 N 1.521623 -2.877973 11.190902 -0.441272 N 5.872077 -2.877973 11.190902 -0.441272 N 5.872077 9.621179 0.716846 -0.441272 N 0.000000 5.754945 9.994173 -0.206716 N 0.000000 0.988261 1.913575 -0.206716 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 0.000000 0.000000 0.000000 0.760725 147.055961 0.21553260E+04 0.71081861E+05 23.161848 15.765384 0.581210 2.003364 0.995868 49.774718 138.515734 0.429470 0.432442 -1.121370 0.000000 -0.000000 -0.000000 0.000000 -0.000000 -0.000000 -0.095748 0.025054 -0.268384 -0.142067 0.057258 0.084810 33.140017 41.880964 0.000001 -0.000000 29.985489 6.285124 27.553598 -0.000041 2 H 1.698333 6.606923 0.232201 0.109931 1.102826 0.78058210E+01 0.76038625E+02 1.753929 1.625509 -0.937026 2.429652 0.998409 3.463447 9.607340 0.495335 1.269380 -0.711524 -0.031235 0.014857 0.003963 0.034814 0.002425 0.000484 0.004954 0.011508 -0.050800 -0.018112 0.003331 0.014782 1.832636 2.230430 -0.425578 -0.014548 1.898637 0.008666 1.368842 0.000005 3 H 1.698333 0.136283 11.675547 0.109931 1.102828 0.78058396E+01 0.76038848E+02 1.753931 1.625511 -0.937028 2.429650 0.998409 3.463450 9.607350 0.495335 1.269379 -0.711524 -0.031235 -0.014857 -0.003963 0.034814 -0.002425 -0.000484 0.004954 0.011508 -0.050800 -0.018112 0.003331 0.014782 1.832639 2.230433 0.425579 0.014548 1.898640 0.008666 1.368843 0.000005 4 H 5.695367 0.136283 11.675547 0.109931 1.102826 0.78058249E+01 0.76038673E+02 1.753929 1.625510 -0.937027 2.429651 0.998409 3.463448 9.607344 0.495335 1.269380 -0.711524 0.031235 -0.014857 -0.003963 0.034814 0.002425 0.000484 0.004954 0.011508 -0.050800 -0.018112 0.003331 0.014782 1.832637 2.230430 -0.425578 -0.014548 1.898638 0.008666 1.368842 0.000005 5 H 5.695367 6.606923 0.232201 0.109930 1.102828 0.78058435E+01 0.76038893E+02 1.753931 1.625511 -0.937029 2.429650 0.998409 3.463451 9.607352 0.495335 1.269379 -0.711524 0.031235 0.014857 0.003963 0.034814 -0.002425 -0.000484 0.004954 0.011508 -0.050800 -0.018112 0.003331 0.014782 1.832639 2.230434 0.425579 0.014548 1.898640 0.008666 1.368843 0.000005 6 H 0.000000 7.387989 8.930811 0.092537 1.365221 0.98631731E+01 0.10042642E+03 1.919475 1.749907 -1.135441 2.332103 0.996317 3.506200 9.491608 0.516690 1.164246 -0.737496 0.000000 0.046983 -0.002511 0.047050 0.000000 -0.000000 -0.010970 -0.036492 0.008984 -0.019743 -0.003076 0.022819 2.018806 1.517585 0.000000 0.000000 2.807953 0.296215 1.730882 -0.000084 7 H 0.000000 6.450783 6.857672 0.130331 1.125453 0.80360371E+01 0.77443154E+02 1.667892 1.569885 -0.883682 2.470860 0.999239 3.136402 8.158518 0.552637 1.150072 -0.742568 0.000000 0.021711 -0.028478 0.035810 0.000000 -0.000000 -0.004237 -0.029046 0.014982 -0.017020 0.003004 0.014015 1.693363 1.301621 -0.000000 0.000000 1.716646 -0.360913 2.061821 0.001284 8 H 0.000000 2.851532 8.597394 0.126460 1.232758 0.94230483E+01 0.95749255E+02 1.863301 1.772122 -1.056865 2.385491 0.997736 3.451151 9.623090 0.482320 1.249762 -0.717787 0.000000 -0.036587 0.000152 0.036587 -0.000000 0.000000 -0.007401 -0.024823 0.005981 -0.013408 -0.002068 0.015477 1.877547 1.458728 -0.000000 -0.000000 2.426634 0.079277 1.747280 0.001076 9 H 0.000000 3.899035 10.671724 0.096518 1.048711 0.73491857E+01 0.71226263E+02 1.752334 1.617686 -1.147057 2.332954 0.995568 3.670199 10.491101 0.473287 1.335304 -0.695604 0.000000 -0.027171 0.036439 0.045454 -0.000000 0.000000 -0.005984 -0.032208 0.018477 -0.019184 0.002693 0.016491 1.832298 1.486358 0.000000 -0.000000 1.756003 -0.473193 2.254533 0.000147 10 H 0.000000 -0.644783 2.976937 0.092537 1.365220 0.98631583E+01 0.10042622E+03 1.919472 1.749905 -1.135440 2.332104 0.996317 3.506199 9.491600 0.516691 1.164245 -0.737497 0.000000 -0.046983 0.002511 0.047050 0.000000 -0.000000 -0.010970 -0.036492 0.008984 -0.019743 -0.003076 0.022819 2.018803 1.517583 0.000000 0.000000 2.807948 0.296215 1.730880 -0.000084 11 H 0.000000 0.292423 5.050076 0.130331 1.125463 0.80361214E+01 0.77444202E+02 1.667904 1.569896 -0.883688 2.470857 0.999239 3.136414 8.158573 0.552634 1.150076 -0.742567 0.000000 -0.021711 0.028478 0.035810 -0.000000 0.000000 -0.004237 -0.029046 0.014981 -0.017020 0.003004 0.014016 1.693375 1.301629 -0.000000 0.000000 1.716658 -0.360917 2.061838 0.001284 12 H 0.000000 3.891674 3.310354 0.126461 1.232745 0.94229181E+01 0.95747575E+02 1.863286 1.772108 -1.056855 2.385496 0.997736 3.451134 9.623016 0.482322 1.249759 -0.717787 0.000000 0.036587 -0.000151 0.036587 0.000000 0.000000 -0.007400 -0.024823 0.005981 -0.013408 -0.002068 0.015476 1.877531 1.458717 -0.000000 -0.000000 2.426611 0.079277 1.747266 0.001076 13 H 0.000000 2.844171 1.236024 0.096518 1.048711 0.73491861E+01 0.71226270E+02 1.752334 1.617686 -1.147057 2.332953 0.995568 3.670199 10.491102 0.473287 1.335305 -0.695604 -0.000000 0.027171 -0.036439 0.045454 -0.000000 0.000000 -0.005984 -0.032208 0.018477 -0.019184 0.002693 0.016491 1.832298 1.486359 0.000000 -0.000000 1.756003 -0.473194 2.254533 0.000147 14 C 2.517555 9.037445 0.646591 0.306864 42.776701 0.32947837E+03 0.72465750E+04 10.723521 6.319925 0.290248 2.108120 0.999894 24.998860 70.119942 0.612593 0.454599 -1.038346 0.029986 -0.018020 -0.001867 0.035034 0.109670 0.012966 0.012761 -0.141189 -0.021876 -0.127015 -0.009172 0.136187 14.736266 24.555099 -10.877520 -0.622919 13.727884 0.648764 5.925816 0.000023 15 C 2.507943 6.158840 0.141702 -0.163203 37.528296 0.45175439E+03 0.10754297E+05 9.789157 7.120565 0.033032 1.971769 0.999654 30.336731 88.597117 0.611320 0.420880 -1.058290 0.010485 -0.027182 -0.005422 0.029634 -0.027119 -0.006598 0.006478 0.031131 -0.084627 -0.029699 -0.016749 0.046449 11.915522 11.623734 0.956412 0.267979 18.923236 1.303842 5.199595 -0.000145 16 C 2.517555 -2.294239 11.261157 0.306864 42.776723 0.32947853E+03 0.72465794E+04 10.723525 6.319926 0.290247 2.108120 0.999894 24.998867 70.119968 0.612593 0.454599 -1.038346 0.029986 0.018020 0.001867 0.035034 -0.109670 -0.012966 0.012761 -0.141189 -0.021876 -0.127015 -0.009172 0.136187 14.736272 24.555109 10.877525 0.622919 13.727890 0.648764 5.925818 0.000023 17 C 2.507943 0.584366 11.766046 -0.163199 37.528177 0.45175265E+03 0.10754244E+05 9.789133 7.120548 0.033037 1.971771 0.999654 30.336676 88.596883 0.611321 0.420879 -1.058291 0.010485 0.027182 0.005422 0.029634 0.027119 0.006598 0.006478 0.031130 -0.084628 -0.029700 -0.016749 0.046449 11.915490 11.623708 -0.956405 -0.267978 18.923179 1.303839 5.199583 -0.000145 18 C 4.876145 -2.294239 11.261157 0.306863 42.776718 0.32947849E+03 0.72465783E+04 10.723524 6.319926 0.290248 2.108120 0.999894 24.998865 70.119962 0.612593 0.454599 -1.038346 -0.029986 0.018020 0.001867 0.035034 0.109670 0.012966 0.012761 -0.141189 -0.021876 -0.127015 -0.009172 0.136187 14.736271 24.555107 -10.877524 -0.622919 13.727890 0.648764 5.925818 0.000023 19 C 4.885757 0.584366 11.766046 -0.163203 37.528296 0.45175437E+03 0.10754296E+05 9.789158 7.120565 0.033032 1.971769 0.999654 30.336731 88.597119 0.611320 0.420880 -1.058290 -0.010485 0.027182 0.005422 0.029634 -0.027119 -0.006598 0.006478 0.031131 -0.084627 -0.029699 -0.016749 0.046449 11.915522 11.623734 0.956412 0.267979 18.923237 1.303842 5.199595 -0.000145 20 C 4.876145 9.037445 0.646591 0.306863 42.776725 0.32947856E+03 0.72465801E+04 10.723525 6.319926 0.290247 2.108120 0.999894 24.998868 70.119970 0.612593 0.454599 -1.038346 -0.029986 -0.018020 -0.001867 0.035034 -0.109670 -0.012966 0.012761 -0.141189 -0.021876 -0.127015 -0.009172 0.136187 14.736272 24.555109 10.877525 0.622919 13.727889 0.648764 5.925818 0.000023 21 C 4.885757 6.158840 0.141702 -0.163199 37.528174 0.45175261E+03 0.10754243E+05 9.789132 7.120547 0.033037 1.971771 0.999654 30.336675 88.596878 0.611321 0.420879 -1.058291 -0.010485 -0.027182 -0.005422 0.029634 0.027119 0.006598 0.006478 0.031130 -0.084628 -0.029700 -0.016749 0.046449 11.915489 11.623708 -0.956404 -0.267978 18.923177 1.303839 5.199582 -0.000145 22 C 3.696850 8.319915 0.564427 -0.228569 62.140764 0.51542777E+03 0.12538982E+05 12.974906 7.408751 -0.004910 1.969639 0.999002 30.237898 86.039758 0.630461 0.399350 -1.084445 -0.000000 -0.021869 -0.010873 0.024423 0.000000 -0.000000 0.028782 0.047085 -0.439688 -0.150696 0.053872 0.096824 18.237837 23.306564 0.000003 0.000000 24.724346 2.096606 6.682601 -0.000736 23 C 3.696850 6.863426 0.294121 0.112340 39.796325 0.42010875E+03 0.97753386E+04 10.259761 6.906465 -0.127829 1.957941 0.999483 27.060052 76.950610 0.618237 0.425776 -1.060165 -0.000000 0.016429 0.001423 0.016490 0.000000 -0.000000 0.016776 -0.032072 -0.135778 -0.048489 0.006594 0.041895 13.532473 12.358544 -0.000000 -0.000000 22.845160 2.033346 5.393714 -0.000230 24 C 3.696850 -1.576709 11.343321 -0.228569 62.140778 0.51542785E+03 0.12538985E+05 12.974909 7.408752 -0.004910 1.969639 0.999002 30.237900 86.039772 0.630461 0.399350 -1.084445 0.000000 0.021869 0.010873 0.024423 0.000000 0.000000 0.028782 0.047085 -0.439688 -0.150696 0.053872 0.096824 18.237842 23.306570 0.000003 0.000000 24.724354 2.096607 6.682602 -0.000737 25 C 3.696850 -0.120220 11.613627 0.112340 39.796329 0.42010877E+03 0.97753393E+04 10.259762 6.906466 -0.127829 1.957941 0.999483 27.060053 76.950615 0.618237 0.425776 -1.060165 0.000000 -0.016429 -0.001423 0.016490 -0.000000 0.000000 0.016777 -0.032072 -0.135778 -0.048489 0.006594 0.041895 13.532475 12.358545 -0.000000 -0.000000 22.845164 2.033346 5.393715 -0.000230 26 C 0.000000 6.459667 8.865318 0.098859 27.013177 0.31653137E+03 0.68905789E+04 7.893759 5.960689 0.098516 2.045038 0.999689 25.814326 71.973892 0.668436 0.420928 -1.058794 0.000000 -0.042079 0.024273 0.048578 0.000000 -0.000000 -0.020538 0.030011 -0.127609 -0.050030 0.013756 0.036274 9.306264 4.360506 0.000000 0.000000 10.408872 2.429803 13.149412 -0.000346 27 C 0.000000 5.903501 7.610242 -0.194096 34.108194 0.41710736E+03 0.96957246E+04 9.139820 6.791507 0.265311 2.059352 0.999782 29.252320 83.356246 0.635416 0.414683 -1.066348 0.000000 0.007054 0.003027 0.007676 -0.000000 -0.000000 -0.022869 0.017668 0.000080 -0.027705 0.008821 0.018885 10.892425 4.768917 -0.000000 -0.000000 12.801634 4.031655 15.106724 0.000937 28 C 0.000000 4.530972 7.464967 0.171903 38.665516 0.39828262E+03 0.91567067E+04 10.217833 6.780333 -0.243586 1.935414 0.999442 26.249343 74.516799 0.615483 0.432855 -1.054418 0.000000 -0.018665 -0.016110 0.024656 0.000000 -0.000000 0.011333 0.018225 -0.011811 -0.016986 0.005905 0.011081 13.821298 5.269761 -0.000000 -0.000000 14.011182 6.794423 22.182952 0.008050 29 C 0.000000 4.005699 6.082478 -0.106744 57.938930 0.57778096E+03 0.14472229E+05 13.006706 8.041715 0.212320 2.007281 0.999758 31.300485 90.562507 0.582597 0.419726 -1.070349 0.000000 0.093702 0.021927 0.096233 0.000000 -0.000000 -0.019015 -0.020658 0.007688 -0.013484 -0.011610 0.025095 18.641789 7.093424 -0.000000 -0.000000 18.362545 15.012474 30.469398 0.088406 30 C 0.000000 3.780027 8.643834 -0.177740 33.522621 0.44530281E+03 0.10550982E+05 9.107840 7.064468 0.124193 2.011277 0.999457 29.893944 86.784785 0.615083 0.420276 -1.059842 -0.000000 0.011660 -0.000822 0.011689 0.000000 0.000000 -0.005328 -0.017547 -0.086410 -0.029344 0.005628 0.023716 10.660172 4.879874 -0.000000 -0.000000 9.963121 1.946877 17.137520 0.002375 31 C 0.000000 4.413351 9.897720 0.079897 27.858215 0.35236823E+03 0.78818961E+04 8.116007 6.335036 0.183369 2.069624 0.999697 26.427020 74.773877 0.641120 0.427103 -1.054582 -0.000000 0.044656 -0.010720 0.045924 -0.000000 0.000000 -0.023581 0.034670 -0.064900 -0.038839 0.010687 0.028152 9.356554 4.686880 -0.000000 -0.000000 10.412638 1.262478 12.970143 0.000211 32 C 0.000000 0.283539 3.042430 0.098860 27.013161 0.31653117E+03 0.68905733E+04 7.893756 5.960687 0.098517 2.045039 0.999689 25.814316 71.973859 0.668436 0.420928 -1.058794 -0.000000 0.042079 -0.024273 0.048578 0.000000 -0.000000 -0.020538 0.030011 -0.127609 -0.050030 0.013756 0.036274 9.306259 4.360504 0.000000 0.000000 10.408862 2.429799 13.149410 -0.000346 33 C 0.000000 0.839705 4.297506 -0.194097 34.108281 0.41710892E+03 0.96957732E+04 9.139840 6.791525 0.265301 2.059348 0.999782 29.252392 83.356592 0.635414 0.414683 -1.066347 -0.000000 -0.007054 -0.003028 0.007677 -0.000000 0.000000 -0.022870 0.017667 0.000075 -0.027707 0.008821 0.018885 10.892442 4.768926 -0.000000 -0.000000 12.801653 4.031641 15.106748 0.000937 34 C 0.000000 2.212234 4.442781 0.171899 38.665802 0.39828588E+03 0.91568011E+04 10.217889 6.780366 -0.243594 1.935410 0.999442 26.249439 74.517166 0.615481 0.432855 -1.054417 0.000000 0.018665 0.016109 0.024656 0.000000 0.000000 0.011333 0.018223 -0.011813 -0.016986 0.005906 0.011080 13.821392 5.269788 -0.000000 -0.000000 14.011286 6.794505 22.183101 0.008049 35 C 0.000000 2.737507 5.825270 -0.106712 57.936494 0.57775579E+03 0.14471426E+05 13.006296 8.041495 0.212374 2.007302 0.999758 31.299964 90.560150 0.582611 0.419721 -1.070353 -0.000000 -0.093698 -0.021929 0.096230 0.000000 -0.000000 -0.019013 -0.020660 0.007689 -0.013482 -0.011612 0.025093 18.641156 7.093221 -0.000000 -0.000000 18.361961 15.011925 30.468287 0.088405 36 C 0.000000 2.963179 3.263914 -0.177739 33.522589 0.44530248E+03 0.10550971E+05 9.107833 7.064465 0.124195 2.011278 0.999457 29.893919 86.784669 0.615083 0.420276 -1.059842 0.000000 -0.011660 0.000823 0.011689 0.000000 0.000000 -0.005328 -0.017548 -0.086410 -0.029344 0.005628 0.023716 10.660163 4.879873 -0.000000 -0.000000 9.963113 1.946880 17.137504 0.002375 37 C 0.000000 2.329855 2.010028 0.079897 27.858211 0.35236821E+03 0.78818954E+04 8.116007 6.335036 0.183369 2.069624 0.999697 26.427018 74.773872 0.641120 0.427103 -1.054582 0.000000 -0.044656 0.010720 0.045925 -0.000000 0.000000 -0.023581 0.034670 -0.064900 -0.038839 0.010687 0.028152 9.356553 4.686880 -0.000000 -0.000000 10.412634 1.262472 12.970144 0.000211 38 N 1.521623 9.621179 0.716846 -0.441272 60.306159 0.63724370E+03 0.16120133E+05 12.586079 8.192761 0.354287 2.097712 0.998426 30.891439 85.635960 0.612995 0.394990 -1.102719 -0.017966 0.021167 -0.002130 0.027845 0.096080 0.016482 0.014617 -0.091238 -0.007264 -0.105520 -0.005987 0.111507 17.064674 26.840460 -11.871038 -0.170565 15.996769 0.625022 8.356793 -0.000332 39 N 1.521623 -2.877973 11.190902 -0.441272 60.306167 0.63724372E+03 0.16120134E+05 12.586080 8.192762 0.354286 2.097712 0.998426 30.891439 85.635964 0.612995 0.394990 -1.102719 -0.017966 -0.021167 0.002130 0.027845 -0.096080 -0.016481 0.014617 -0.091238 -0.007264 -0.105520 -0.005987 0.111507 17.064678 26.840466 11.871042 0.170565 15.996772 0.625023 8.356795 -0.000332 40 N 5.872077 -2.877973 11.190902 -0.441272 60.306157 0.63724361E+03 0.16120131E+05 12.586079 8.192761 0.354287 2.097712 0.998426 30.891436 85.635953 0.612995 0.394990 -1.102719 0.017966 -0.021167 0.002130 0.027845 0.096080 0.016481 0.014617 -0.091238 -0.007264 -0.105520 -0.005987 0.111507 17.064675 26.840462 -11.871040 -0.170565 15.996771 0.625023 8.356794 -0.000332 41 N 5.872077 9.621179 0.716846 -0.441272 60.306147 0.63724351E+03 0.16120128E+05 12.586077 8.192760 0.354287 2.097712 0.998426 30.891435 85.635946 0.612995 0.394990 -1.102719 0.017966 0.021167 -0.002130 0.027845 -0.096080 -0.016482 0.014617 -0.091238 -0.007264 -0.105520 -0.005987 0.111507 17.064672 26.840457 11.871037 0.170565 15.996767 0.625022 8.356792 -0.000332 42 N 0.000000 5.754945 9.994173 -0.206716 36.752135 0.50574313E+03 0.12130913E+05 9.296531 7.313779 -0.096615 2.000587 0.998246 27.450268 75.219274 0.643810 0.396629 -1.096531 0.000000 -0.065916 -0.132717 0.148184 0.000000 0.000000 -0.053312 0.002070 -0.166786 -0.081780 0.028833 0.052947 10.897076 5.658768 0.000000 -0.000000 13.351971 1.294397 13.680489 -0.000556 43 N 0.000000 0.988261 1.913575 -0.206716 36.752129 0.50574304E+03 0.12130910E+05 9.296530 7.313778 -0.096614 2.000588 0.998246 27.450265 75.219259 0.643810 0.396629 -1.096531 0.000000 0.065916 0.132717 0.148184 -0.000000 -0.000000 -0.053312 0.002070 -0.166786 -0.081780 0.028833 0.052947 10.897074 5.658767 0.000000 -0.000000 13.351965 1.294396 13.680491 -0.000556 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 0.199230 The total net atomic charge of the unit cell is 0.000000 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= 70652 The rms potential error without charges in kcal/mol is= 3.10972 The rms potential error with partial charges in kcal/mol is= 0.66417 The RRMSE value at monopole order= 0.21358 The rms potential error with partial charges and cloud penetration in kcal/mol is= 0.67789 The RRMSE value at monopole order with cloud penetration is= 0.21799 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.52345 The RRMSE value at dipole order= 0.16833 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.51113 The RRMSE value at dipole order with cloud penetration= 0.16437 ****************************************************** 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.