264 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 9.848000 0.000000 0.000000 }, { 0.000000 9.848000 0.000000 }, { 0.000000 0.000000 35.058800 }] In 8.357899 7.576756 2.249723 1.389375 In 1.490101 2.271244 19.779123 1.389375 In 2.271244 8.357899 28.543823 1.389375 In 7.576756 1.490101 11.014423 1.389375 H 8.352089 2.732820 2.278822 0.130422 H 7.396833 0.701178 33.943930 0.110191 H 7.776966 4.677800 33.800189 0.119727 H 4.410919 2.494498 23.412267 0.111439 H 8.461402 2.449198 23.286055 0.107322 H 6.337188 2.331022 19.899375 0.122500 H 8.187627 3.654593 25.172218 0.110632 H 4.842262 1.759838 27.819158 0.120597 H 4.819611 1.602270 25.494759 0.096153 H 5.875317 1.167973 32.120873 0.114878 H 5.472534 1.218198 29.810498 0.115507 H 8.589426 4.160780 31.728214 0.114225 H 7.994606 5.300194 28.877934 0.115503 H 9.356585 4.798930 29.558074 0.104550 H 9.390068 4.491673 27.177582 0.118269 H 9.588013 3.100150 27.952381 0.118914 H 1.495911 7.115180 19.808222 0.130422 H 2.451167 9.146822 16.414530 0.110191 H 2.071034 5.170200 16.270789 0.119727 H 5.437081 7.353502 5.882867 0.111439 H 1.386598 7.398802 5.756655 0.107322 H 3.510812 7.516978 2.369975 0.122500 H 1.660373 6.193407 7.642818 0.110632 H 5.005738 8.088162 10.289758 0.120597 H 5.028389 8.245730 7.965359 0.096153 H 3.972683 8.680027 14.591473 0.114878 H 4.375466 8.629802 12.281098 0.115507 H 1.258574 5.687220 14.198814 0.114225 H 1.853394 4.547806 11.348534 0.115503 H 0.491415 5.049070 12.028674 0.104550 H 0.457932 5.356327 9.648182 0.118269 H 0.259987 6.747850 10.422981 0.118914 H 7.115180 8.352089 28.572922 0.130422 H 9.146822 7.396833 25.179230 0.110191 H 5.170200 7.776966 25.035489 0.119727 H 7.353502 4.410919 14.647567 0.111439 H 7.398802 8.461402 14.521355 0.107322 H 7.516978 6.337188 11.134675 0.122500 H 6.193407 8.187627 16.407518 0.110632 H 8.088162 4.842262 19.054458 0.120597 H 8.245730 4.819611 16.730059 0.096153 H 8.680027 5.875317 23.356173 0.114877 H 8.629802 5.472534 21.045798 0.115507 H 5.687220 8.589426 22.963514 0.114225 H 4.547806 7.994606 20.113234 0.115503 H 5.049070 9.356585 20.793374 0.104550 H 5.356327 9.390068 18.412882 0.118268 H 6.747850 9.588013 19.187681 0.118914 H 2.732820 1.495911 11.043522 0.130422 H 0.701178 2.451167 7.649830 0.110191 H 4.677800 2.071034 7.506089 0.119727 H 2.494498 5.437081 32.176967 0.111439 H 2.449198 1.386598 32.050755 0.107322 H 2.331022 3.510812 28.664075 0.122500 H 3.654593 1.660373 33.936918 0.110632 H 1.759838 5.005738 1.525058 0.120597 H 1.602270 5.028389 34.259459 0.096153 H 1.167973 3.972683 5.826773 0.114877 H 1.218198 4.375466 3.516398 0.115507 H 4.160780 1.258574 5.434114 0.114225 H 5.300194 1.853394 2.583834 0.115503 H 4.798930 0.491415 3.263974 0.104550 H 4.491673 0.457932 0.883482 0.118268 H 3.100150 0.259987 1.658281 0.118914 H 0.936545 8.265426 31.531885 0.303157 H 0.735646 8.359967 32.997343 0.308297 H 0.139842 0.333847 32.012190 0.148653 H 8.922288 9.334919 31.167273 0.157144 H 8.760781 9.473776 32.755437 0.140035 H 0.230443 6.362793 32.331225 0.142093 H 8.775553 7.110256 32.881649 0.159836 H 9.022738 6.990110 31.304003 0.155605 H 8.911455 1.582574 14.002485 0.303157 H 9.112354 1.488033 15.467943 0.308297 H 9.708158 9.514153 14.482790 0.148653 H 0.925712 0.513081 13.637873 0.157144 H 1.087219 0.374224 15.226037 0.140035 H 9.617557 3.485207 14.801825 0.142092 H 1.072447 2.737744 15.352249 0.159836 H 0.825262 2.857890 13.774603 0.155605 H 1.582574 0.936545 22.767185 0.303157 H 1.488033 0.735646 24.232643 0.308297 H 9.514153 0.139842 23.247490 0.148653 H 0.513081 8.922288 22.402573 0.157144 H 0.374224 8.760781 23.990737 0.140035 H 3.485207 0.230443 23.566525 0.142092 H 2.737744 8.775553 24.116949 0.159836 H 2.857890 9.022738 22.539303 0.155605 H 8.265426 8.911455 5.237785 0.303157 H 8.359967 9.112354 6.703243 0.308297 H 0.333847 9.708158 5.718090 0.148653 H 9.334919 0.925712 4.873173 0.157144 H 9.473776 1.087219 6.461337 0.140035 H 6.362793 9.617557 6.037125 0.142093 H 7.110256 1.072447 6.587549 0.159836 H 6.990110 0.825262 5.009903 0.155605 C 8.090132 3.882082 0.599505 -0.002655 C 8.160053 2.721002 1.349764 -0.126553 C 7.927640 1.514622 0.648588 -0.013016 C 7.587884 1.528410 34.371648 -0.158688 C 7.515994 2.648127 33.649436 0.084018 C 7.792722 3.865340 34.291012 -0.135589 C 5.195805 2.430486 21.568174 -0.006800 C 5.228303 2.493514 22.928455 -0.167251 C 6.447486 2.557526 23.633137 0.080325 C 7.617428 2.460030 22.851326 -0.168132 C 7.572127 2.381246 21.484033 -0.011072 C 6.368702 2.374353 20.849468 -0.119551 C 6.505589 2.616614 25.105607 0.079809 C 7.529781 3.229159 25.708618 -0.212168 C 7.669622 3.266582 27.079417 0.090183 C 6.700579 2.648127 27.889275 0.017240 C 5.564120 2.092700 27.296782 -0.119806 C 5.544424 2.050354 25.911959 -0.144409 C 7.264870 2.653051 32.183978 0.071511 C 6.353930 1.785442 31.580967 -0.163392 C 6.123486 1.799230 30.189133 -0.128015 C 6.868980 2.688504 29.337204 0.011430 C 7.769087 3.558082 29.936709 0.106884 C 7.969986 3.551189 31.342567 -0.234215 C 3.842690 2.326098 20.895045 0.565484 C 8.309742 5.147550 1.255105 0.549214 C 8.095056 0.234382 1.339246 0.574576 C 8.876002 2.315265 20.737280 0.575982 C 8.546094 4.501521 29.074263 -0.227366 C 8.948878 3.833826 27.770075 -0.227568 C 1.757868 5.965918 18.128905 -0.002655 C 1.687947 7.126998 18.879164 -0.126553 C 1.920360 8.333378 18.177988 -0.013016 C 2.260116 8.319590 16.842248 -0.158688 C 2.332006 7.199873 16.120036 0.084018 C 2.055278 5.982660 16.761612 -0.135589 C 4.652195 7.417514 4.038774 -0.006800 C 4.619697 7.354486 5.399055 -0.167251 C 3.400514 7.290474 6.103737 0.080325 C 2.230572 7.387970 5.321926 -0.168132 C 2.275873 7.466754 3.954633 -0.011072 C 3.479298 7.473647 3.320068 -0.119551 C 3.342411 7.231386 7.576207 0.079809 C 2.318219 6.618841 8.179218 -0.212168 C 2.178378 6.581418 9.550017 0.090183 C 3.147421 7.199873 10.359875 0.017240 C 4.283880 7.755300 9.767382 -0.119806 C 4.303576 7.797646 8.382559 -0.144409 C 2.583130 7.194949 14.654578 0.071511 C 3.494070 8.062558 14.051567 -0.163392 C 3.724514 8.048770 12.659733 -0.128015 C 2.979020 7.159496 11.807804 0.011430 C 2.078913 6.289918 12.407309 0.106884 C 1.878014 6.296811 13.813167 -0.234215 C 6.005310 7.521902 3.365645 0.565484 C 1.538258 4.700450 18.784505 0.549214 C 1.752944 9.613618 18.868646 0.574576 C 0.971998 7.532735 3.207880 0.575982 C 1.301906 5.346479 11.544863 -0.227366 C 0.899122 6.014174 10.240675 -0.227568 C 5.965918 8.090132 26.893605 -0.002655 C 7.126998 8.160053 27.643864 -0.126553 C 8.333378 7.927640 26.942688 -0.013016 C 8.319590 7.587884 25.606948 -0.158688 C 7.199873 7.515994 24.884736 0.084017 C 5.982660 7.792722 25.526312 -0.135589 C 7.417514 5.195805 12.803474 -0.006800 C 7.354486 5.228303 14.163755 -0.167251 C 7.290474 6.447486 14.868437 0.080325 C 7.387970 7.617428 14.086626 -0.168132 C 7.466754 7.572127 12.719333 -0.011072 C 7.473647 6.368702 12.084768 -0.119552 C 7.231386 6.505589 16.340907 0.079809 C 6.618841 7.529781 16.943918 -0.212168 C 6.581418 7.669622 18.314717 0.090182 C 7.199873 6.700579 19.124575 0.017240 C 7.755300 5.564120 18.532082 -0.119806 C 7.797646 5.544424 17.147259 -0.144409 C 7.194949 7.264870 23.419278 0.071511 C 8.062558 6.353930 22.816267 -0.163392 C 8.048770 6.123486 21.424433 -0.128015 C 7.159496 6.868980 20.572504 0.011429 C 6.289918 7.769087 21.172009 0.106884 C 6.296811 7.969986 22.577867 -0.234215 C 7.521902 3.842690 12.130345 0.565484 C 4.700450 8.309742 27.549205 0.549214 C 9.613618 8.095056 27.633346 0.574576 C 7.532735 8.876002 11.972580 0.575982 C 5.346479 8.546094 20.309563 -0.227366 C 6.014174 8.948878 19.005375 -0.227568 C 3.882082 1.757868 9.364205 -0.002655 C 2.721002 1.687947 10.114464 -0.126553 C 1.514622 1.920360 9.413288 -0.013016 C 1.528410 2.260116 8.077548 -0.158688 C 2.648127 2.332006 7.355336 0.084018 C 3.865340 2.055278 7.996912 -0.135589 C 2.430486 4.652195 30.332874 -0.006800 C 2.493514 4.619697 31.693155 -0.167252 C 2.557526 3.400514 32.397837 0.080325 C 2.460030 2.230572 31.616026 -0.168132 C 2.381246 2.275873 30.248733 -0.011072 C 2.374353 3.479298 29.614168 -0.119551 C 2.616614 3.342411 33.870307 0.079809 C 3.229159 2.318219 34.473318 -0.212168 C 3.266582 2.178378 0.785317 0.090182 C 2.648127 3.147421 1.595175 0.017240 C 2.092700 4.283880 1.002682 -0.119806 C 2.050354 4.303576 34.676659 -0.144409 C 2.653051 2.583130 5.889878 0.071511 C 1.785442 3.494070 5.286867 -0.163392 C 1.799230 3.724514 3.895033 -0.128015 C 2.688504 2.979020 3.043104 0.011429 C 3.558082 2.078913 3.642609 0.106884 C 3.551189 1.878014 5.048467 -0.234215 C 2.326098 6.005310 29.659745 0.565484 C 5.147550 1.538258 10.019805 0.549214 C 0.234382 1.752944 10.103946 0.574576 C 2.315265 0.971998 29.501980 0.575982 C 4.501521 1.301906 2.780163 -0.227366 C 3.833826 0.899122 1.475975 -0.227568 C 9.403855 9.394992 32.019202 -0.289296 C 9.454080 7.100408 32.176967 -0.290521 C 0.444145 0.453008 14.489802 -0.289296 C 0.393920 2.747592 14.647567 -0.290521 C 0.453008 9.403855 23.254502 -0.289296 C 2.747592 9.454080 23.412267 -0.290521 C 9.394992 0.444145 5.725102 -0.289296 C 7.100408 0.393920 5.882867 -0.290521 O 8.390496 5.293300 2.522130 -0.549399 O 0.066966 2.169514 21.421628 -0.577133 O 2.801756 2.326098 21.600428 -0.580725 O 8.242776 9.016829 0.624748 -0.578476 O 8.374739 6.215073 0.504847 -0.568148 O 8.921303 2.274888 19.503210 -0.559325 O 3.764890 2.451167 19.664481 -0.532966 O 8.182703 0.109313 2.568758 -0.580231 O 1.457504 4.554700 20.051530 -0.549399 O 9.781034 7.678486 3.892228 -0.577133 O 7.046244 7.521902 4.071028 -0.580725 O 1.605224 0.831171 18.154148 -0.578476 O 1.473261 3.632927 18.034247 -0.568148 O 0.926697 7.573112 1.973810 -0.559325 O 6.083110 7.396833 2.135081 -0.532965 O 1.665297 9.738687 20.098158 -0.580231 O 4.554700 8.390496 28.816230 -0.549399 O 7.678486 0.066966 12.656928 -0.577133 O 7.521902 2.801756 12.835728 -0.580725 O 0.831171 8.242776 26.918848 -0.578476 O 3.632927 8.374739 26.798947 -0.568148 O 7.573112 8.921303 10.738510 -0.559325 O 7.396833 3.764890 10.899781 -0.532965 O 9.738687 8.182703 28.862858 -0.580231 O 5.293300 1.457504 11.286830 -0.549399 O 2.169514 9.781034 30.186328 -0.577133 O 2.326098 7.046244 30.365128 -0.580725 O 9.016829 1.605224 9.389448 -0.578476 O 6.215073 1.473261 9.269547 -0.568148 O 2.274888 0.926697 28.267910 -0.559325 O 2.451167 6.083110 28.429181 -0.532965 O 0.109313 1.665297 11.333458 -0.580231 N 0.297410 8.291031 32.194496 -0.069209 N 9.550590 1.556969 14.665096 -0.069209 N 1.556969 0.297410 23.429796 -0.069209 N 8.291031 9.550590 5.900396 -0.069209 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 In 8.357899 7.576756 2.249723 1.389375 154.182542 0.39003314E+04 0.14367270E+06 19.126581 16.641030 1.231523 2.096687 0.999038 73.594052 191.369911 0.624515 0.266250 -1.314554 -0.000543 -0.006466 -0.009607 0.011593 0.010520 0.001063 -0.019084 0.007934 -0.033791 -0.026368 0.005095 0.021273 22.666326 25.645774 -2.465744 -0.189974 28.410380 1.227013 13.942824 0.000002 2 In 1.490101 2.271244 19.779123 1.389375 154.182553 0.39003318E+04 0.14367271E+06 19.126579 16.641028 1.231523 2.096687 0.999038 73.594060 191.369921 0.624516 0.266250 -1.314554 0.000543 0.006467 -0.009608 0.011594 0.010520 -0.001063 0.019084 0.007935 -0.033791 -0.026368 0.005095 0.021273 22.666324 25.645772 -2.465744 0.189975 28.410379 -1.227013 13.942823 0.000001 3 In 2.271244 8.357899 28.543823 1.389375 154.182548 0.39003316E+04 0.14367270E+06 19.126581 16.641030 1.231522 2.096687 0.999038 73.594053 191.369916 0.624515 0.266250 -1.314554 0.006467 -0.000543 -0.009606 0.011593 -0.010520 0.019084 0.001063 -0.007935 -0.033791 -0.026368 0.005096 0.021272 22.666327 28.410382 2.465744 -1.227013 25.645774 -0.189974 13.942824 0.000000 4 In 7.576756 1.490101 11.014423 1.389375 154.182551 0.39003317E+04 0.14367271E+06 19.126580 16.641029 1.231523 2.096687 0.999038 73.594057 191.369917 0.624516 0.266250 -1.314554 -0.006466 0.000543 -0.009607 0.011593 -0.010520 -0.019084 -0.001063 -0.007935 -0.033791 -0.026368 0.005096 0.021272 22.666325 28.410380 2.465744 1.227013 25.645771 0.189974 13.942823 0.000001 5 H 8.352089 2.732820 2.278822 0.130422 1.133417 0.87032593E+01 0.87388252E+02 1.797891 1.727349 -1.302795 2.267757 0.994956 3.625839 10.314703 0.474488 1.285611 -0.707083 0.008054 0.002678 0.039838 0.040733 -0.001445 0.003907 0.000524 0.000718 0.044074 -0.009202 -0.006175 0.015377 1.808064 1.522447 0.037134 0.198439 1.642291 -0.049869 2.259454 -0.000001 6 H 7.396833 0.701178 33.943930 0.110191 1.259077 0.97777950E+01 0.10058379E+03 1.888848 1.797304 -1.356914 2.224387 0.993609 3.765724 10.671299 0.480602 1.238892 -0.717155 -0.011721 -0.029120 -0.014244 0.034472 0.008833 0.004413 0.006741 -0.014576 0.005149 -0.012420 -0.002877 0.015297 1.916036 1.550014 -0.006983 0.041184 2.255015 0.286796 1.943080 -0.000000 7 H 7.776966 4.677800 33.800189 0.119727 1.184991 0.90642834E+01 0.91528537E+02 1.820952 1.738213 -1.253691 2.281579 0.995709 3.618188 10.170911 0.485265 1.249982 -0.715291 -0.004772 0.033517 -0.018942 0.038794 -0.005151 0.002859 -0.010319 -0.010812 0.007163 -0.009010 -0.006163 0.015173 1.843405 1.414806 0.070928 -0.003143 2.195606 -0.278574 1.919801 0.000000 8 H 4.410919 2.494498 23.412267 0.111439 1.263345 0.97896899E+01 0.10021017E+03 1.856386 1.771689 -1.306731 2.245751 0.995111 3.663693 10.180769 0.497652 1.202368 -0.726337 -0.030146 0.008582 0.018691 0.036494 -0.003740 -0.010893 0.002229 0.014388 0.011462 -0.010046 -0.006140 0.016186 1.878514 2.258891 0.083341 -0.214683 1.486205 -0.016386 1.890446 0.000000 9 H 8.461402 2.449198 23.286055 0.107322 1.160265 0.89609479E+01 0.90279944E+02 1.790570 1.722658 -1.298451 2.246391 0.995847 3.726008 10.482532 0.489546 1.241868 -0.716029 0.031736 0.002631 0.016319 0.035783 0.001123 0.010390 -0.002609 0.017229 0.009737 -0.011487 -0.004215 0.015701 1.807755 2.132520 -0.116721 0.174691 1.481145 0.041764 1.809600 0.000000 10 H 6.337188 2.331022 19.899375 0.122500 1.251125 0.99034120E+01 0.10252463E+03 1.912533 1.837108 -1.300089 2.263908 0.994379 3.715781 10.672674 0.462964 1.277956 -0.709369 -0.002142 0.001085 -0.039584 0.039657 0.000591 0.001457 0.000623 0.001861 0.048720 -0.009224 -0.007123 0.016347 1.921025 1.743091 0.039975 0.022628 1.641900 0.036406 2.378085 -0.000002 11 H 8.187627 3.654593 25.172218 0.110632 1.161940 0.88318719E+01 0.88289131E+02 1.774352 1.697069 -1.090576 2.349823 0.997105 3.561319 9.845495 0.501042 1.222862 -0.721793 0.020918 0.015254 -0.018588 0.031871 0.009822 -0.002630 -0.003000 0.012702 0.008694 -0.013267 0.001437 0.011830 1.793540 1.713324 0.284128 -0.258230 1.655388 -0.181968 2.011908 -0.000000 12 H 4.842262 1.759838 27.819158 0.120597 0.979978 0.69744324E+01 0.67360154E+02 1.734883 1.622898 -1.263386 2.284389 0.993701 3.784107 11.142478 0.447824 1.416135 -0.678899 -0.030214 -0.010664 0.019323 0.037417 0.007277 -0.002111 0.000302 0.010227 0.021443 -0.012547 0.004298 0.008249 1.789893 2.007379 0.266367 -0.421101 1.478484 -0.155185 1.883815 -0.000001 13 H 4.819611 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5.882867 0.111439 1.263345 0.97896899E+01 0.10021017E+03 1.856386 1.771689 -1.306731 2.245750 0.995111 3.663693 10.180769 0.497652 1.202368 -0.726337 0.030146 -0.008582 0.018691 0.036494 -0.003740 0.010893 -0.002229 0.014388 0.011462 -0.010046 -0.006140 0.016186 1.878514 2.258891 0.083341 0.214683 1.486205 0.016386 1.890446 0.000000 25 H 1.386598 7.398802 5.756655 0.107322 1.160266 0.89609488E+01 0.90279957E+02 1.790570 1.722658 -1.298451 2.246391 0.995847 3.726008 10.482533 0.489546 1.241868 -0.716029 -0.031736 -0.002631 0.016319 0.035783 0.001123 -0.010390 0.002609 0.017229 0.009737 -0.011487 -0.004215 0.015701 1.807755 2.132520 -0.116721 -0.174691 1.481146 -0.041764 1.809601 0.000000 26 H 3.510812 7.516978 2.369975 0.122500 1.251125 0.99034120E+01 0.10252463E+03 1.912533 1.837108 -1.300089 2.263908 0.994379 3.715781 10.672674 0.462964 1.277956 -0.709369 0.002142 -0.001085 -0.039584 0.039657 0.000591 -0.001457 -0.000623 0.001861 0.048720 -0.009224 -0.007123 0.016347 1.921025 1.743091 0.039975 -0.022628 1.641900 -0.036406 2.378085 -0.000001 27 H 1.660373 6.193407 7.642818 0.110632 1.161940 0.88318719E+01 0.88289131E+02 1.774352 1.697069 -1.090576 2.349823 0.997105 3.561319 9.845495 0.501042 1.222862 -0.721793 -0.020918 -0.015254 -0.018588 0.031871 0.009822 0.002630 0.003000 0.012702 0.008694 -0.013267 0.001437 0.011830 1.793540 1.713324 0.284128 0.258230 1.655388 0.181968 2.011908 -0.000000 28 H 5.005738 8.088162 10.289758 0.120597 0.979977 0.69744273E+01 0.67360097E+02 1.734883 1.622898 -1.263386 2.284389 0.993701 3.784106 11.142477 0.447824 1.416136 -0.678899 0.030214 0.010664 0.019323 0.037417 0.007277 0.002111 -0.000302 0.010227 0.021443 -0.012547 0.004298 0.008249 1.789893 2.007379 0.266367 0.421101 1.478484 0.155185 1.883815 -0.000001 29 H 5.028389 8.245730 7.965359 0.096153 1.147232 0.84906270E+01 0.84640329E+02 1.807679 1.699918 -0.975724 2.398438 0.997575 3.666481 10.357799 0.481416 1.276285 -0.709102 0.027307 0.018071 -0.010419 0.034363 0.011733 0.001056 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0.90721690E+01 0.91160445E+02 1.781533 1.728320 -0.691021 2.540333 0.999425 3.435803 9.474897 0.493676 1.234720 -0.721172 -0.010652 -0.023332 -0.014032 0.029236 0.005853 0.002579 0.002151 -0.007682 0.011123 -0.008984 0.001320 0.007664 1.792024 1.640082 0.282250 0.145765 1.916247 0.346241 1.819744 -0.000001 36 H 0.259987 6.747850 10.422981 0.118914 1.071222 0.84487208E+01 0.84078958E+02 1.732742 1.699462 -0.870615 2.453965 0.997671 3.574761 10.074605 0.480117 1.281926 -0.708653 -0.017822 0.021902 0.010327 0.030066 -0.006796 -0.000886 0.000345 -0.006789 -0.003765 -0.007026 -0.001258 0.008285 1.734887 1.898988 -0.402889 -0.191365 1.816220 0.106981 1.489453 0.000001 37 H 7.115180 8.352089 28.572922 0.130422 1.133417 0.87032590E+01 0.87388250E+02 1.797891 1.727349 -1.302795 2.267757 0.994956 3.625839 10.314704 0.474488 1.285611 -0.707083 -0.002678 0.008054 0.039838 0.040733 0.001445 -0.000524 0.003907 -0.000718 0.044074 -0.009202 -0.006175 0.015377 1.808064 1.642291 -0.037134 0.049869 1.522447 0.198439 2.259454 -0.000001 38 H 9.146822 7.396833 25.179230 0.110191 1.259078 0.97778007E+01 0.10058386E+03 1.888849 1.797305 -1.356915 2.224386 0.993609 3.765725 10.671303 0.480602 1.238892 -0.717155 0.029120 -0.011721 -0.014244 0.034472 -0.008833 -0.006741 0.004413 0.014576 0.005149 -0.012420 -0.002877 0.015297 1.916037 2.255016 0.006983 -0.286796 1.550014 0.041184 1.943081 -0.000000 39 H 5.170200 7.776966 25.035489 0.119727 1.184991 0.90642827E+01 0.91528521E+02 1.820951 1.738213 -1.253691 2.281579 0.995709 3.618188 10.170908 0.485266 1.249981 -0.715291 -0.033517 -0.004772 -0.018942 0.038794 0.005151 0.010319 0.002859 0.010812 0.007163 -0.009010 -0.006163 0.015173 1.843404 2.195605 -0.070928 0.278574 1.414806 -0.003143 1.919800 0.000000 40 H 7.353502 4.410919 14.647567 0.111439 1.263344 0.97896872E+01 0.10021013E+03 1.856386 1.771688 -1.306731 2.245751 0.995111 3.663693 10.180767 0.497653 1.202367 -0.726337 -0.008582 -0.030146 0.018691 0.036494 0.003740 -0.002229 -0.010893 -0.014388 0.011462 -0.010046 -0.006140 0.016186 1.878513 1.486205 -0.083341 0.016386 2.258890 -0.214683 1.890446 0.000000 41 H 7.398802 8.461402 14.521355 0.107322 1.160266 0.89609492E+01 0.90279960E+02 1.790570 1.722658 -1.298451 2.246391 0.995847 3.726008 10.482532 0.489546 1.241868 -0.716029 -0.002631 0.031736 0.016319 0.035783 -0.001123 0.002609 0.010390 -0.017229 0.009737 -0.011487 -0.004215 0.015701 1.807755 1.481145 0.116721 -0.041764 2.132520 0.174691 1.809601 0.000000 42 H 7.516978 6.337188 11.134675 0.122500 1.251125 0.99034111E+01 0.10252462E+03 1.912533 1.837107 -1.300088 2.263908 0.994379 3.715781 10.672671 0.462964 1.277955 -0.709369 -0.001085 -0.002142 -0.039584 0.039657 -0.000591 -0.000623 0.001457 -0.001861 0.048720 -0.009224 -0.007123 0.016347 1.921024 1.641900 -0.039975 -0.036406 1.743090 0.022628 2.378084 -0.000002 43 H 6.193407 8.187627 16.407518 0.110632 1.161940 0.88318718E+01 0.88289132E+02 1.774352 1.697069 -1.090576 2.349823 0.997105 3.561319 9.845496 0.501042 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5.783775 0.374676 9.926853 -0.000001 243 O 6.083110 7.396833 2.135081 -0.532965 27.542493 0.45098876E+03 0.10382976E+05 7.189808 6.549434 0.536334 2.232760 0.997943 26.785202 69.062936 0.745894 0.356675 -1.140027 -0.013956 -0.026064 0.009015 0.030909 -0.004803 -0.034818 -0.000309 -0.102848 0.086528 -0.077460 0.036778 0.040682 7.580033 8.117047 -0.408923 -2.224108 5.474464 0.759637 9.148589 -0.000000 244 O 1.665297 9.738687 20.098158 -0.580231 34.742016 0.55680425E+03 0.13471168E+05 8.407776 7.290896 0.609237 2.245326 0.996477 27.682509 72.436829 0.707152 0.358006 -1.142480 -0.011889 -0.007567 -0.035873 0.038542 0.019957 -0.006578 0.040960 0.107402 0.099787 -0.088097 0.040580 0.047517 9.137045 5.897102 -0.496869 -0.444763 8.485371 2.574691 13.028661 -0.000000 245 O 4.554700 8.390496 28.816230 -0.549399 29.350402 0.48197089E+03 0.11263170E+05 7.499575 6.751106 0.568131 2.234486 0.997947 27.224740 70.334900 0.739105 0.354618 -1.143599 0.013511 -0.008078 -0.007704 0.017526 0.012765 -0.053720 0.007146 -0.088145 0.141839 -0.090793 0.022240 0.068553 8.021541 8.800482 0.167414 -2.549426 5.703735 0.509092 9.560406 0.000000 246 O 7.678486 0.066966 12.656928 -0.577133 35.154021 0.54117424E+03 0.13029925E+05 8.561514 7.213816 0.251634 2.133321 0.996321 27.612769 72.620650 0.705467 0.360599 -1.137815 -0.012658 -0.027950 -0.008355 0.031800 -0.000222 -0.000159 0.037750 -0.022648 -0.166892 -0.068830 0.016489 0.052340 9.695036 6.197332 1.848718 0.947148 15.593410 0.286387 7.294366 0.000002 247 O 7.521902 2.801756 12.835728 -0.580725 33.101959 0.51823472E+03 0.12353355E+05 8.214857 7.056871 0.239436 2.127828 0.995767 27.703390 72.689810 0.713048 0.360354 -1.137075 -0.047572 0.020087 -0.008481 0.052331 -0.005829 -0.004599 -0.045117 -0.021229 -0.184054 -0.078773 0.020088 0.058685 9.169801 5.762984 -0.536595 0.732354 14.630196 -0.516400 7.116223 0.000002 248 O 0.831171 8.242776 26.918848 -0.578476 33.633497 0.53162496E+03 0.12710340E+05 8.208152 7.070372 0.542795 2.215586 0.998923 27.681115 71.936383 0.726514 0.352623 -1.147150 -0.013416 -0.008404 0.011136 0.019355 0.007306 -0.046124 -0.003379 0.064008 -0.200887 -0.081455 0.000687 0.080768 9.110655 14.349867 1.445048 -0.391252 5.308585 -0.462041 7.673512 0.000003 249 O 3.632927 8.374739 26.798947 -0.568148 33.830875 0.54059487E+03 0.12982725E+05 8.279860 7.160327 0.543347 2.221421 0.998132 27.653906 72.094548 0.717112 0.355652 -1.144369 0.016165 -0.014822 0.002606 0.022085 -0.000735 0.049637 -0.004381 0.054901 -0.203255 -0.084800 0.006531 0.078268 9.217568 14.668647 -0.328258 0.068396 5.377243 -0.335432 7.606814 0.000001 250 O 7.573112 8.921303 10.738510 -0.559325 28.971690 0.47541901E+03 0.11065385E+05 7.366190 6.682285 0.687638 2.269690 0.998454 27.191175 69.967863 0.747156 0.352212 -1.146242 0.005897 -0.013794 0.011049 0.018631 -0.007262 0.005973 -0.025978 0.122964 0.110373 -0.085668 0.035470 0.050198 7.716975 5.783775 0.135487 0.374676 7.440298 -1.602294 9.926853 -0.000001 251 O 7.396833 3.764890 10.899781 -0.532965 27.542480 0.45098849E+03 0.10382968E+05 7.189805 6.549431 0.536335 2.232760 0.997943 26.785198 69.062916 0.745894 0.356675 -1.140027 -0.026064 0.013956 0.009015 0.030909 0.004803 -0.000309 0.034818 0.102848 0.086529 -0.077460 0.036778 0.040682 7.580030 5.474462 0.408922 0.759636 8.117043 2.224106 9.148585 0.000000 252 O 9.738687 8.182703 28.862858 -0.580231 34.742010 0.55680414E+03 0.13471164E+05 8.407776 7.290896 0.609236 2.245326 0.996477 27.682506 72.436820 0.707152 0.358006 -1.142480 -0.007567 0.011888 -0.035873 0.038542 -0.019957 0.040960 0.006578 -0.107401 0.099787 -0.088097 0.040580 0.047517 9.137044 8.485370 0.496868 2.574691 5.897102 0.444763 13.028660 -0.000000 253 O 5.293300 1.457504 11.286830 -0.549399 29.350403 0.48197091E+03 0.11263170E+05 7.499575 6.751105 0.568131 2.234486 0.997947 27.224742 70.334904 0.739105 0.354618 -1.143599 -0.013512 0.008078 -0.007704 0.017526 0.012765 0.053720 -0.007146 -0.088146 0.141839 -0.090794 0.022240 0.068553 8.021541 8.800481 0.167414 2.549426 5.703735 -0.509092 9.560406 0.000000 254 O 2.169514 9.781034 30.186328 -0.577133 35.154024 0.54117430E+03 0.13029927E+05 8.561515 7.213817 0.251634 2.133321 0.996321 27.612770 72.620654 0.705467 0.360599 -1.137815 0.012658 0.027950 -0.008355 0.031800 -0.000222 0.000159 -0.037750 -0.022648 -0.166892 -0.068830 0.016489 0.052340 9.695037 6.197332 1.848718 -0.947148 15.593412 -0.286387 7.294366 0.000002 255 O 2.326098 7.046244 30.365128 -0.580725 33.101964 0.51823482E+03 0.12353358E+05 8.214858 7.056872 0.239436 2.127828 0.995767 27.703392 72.689818 0.713048 0.360354 -1.137075 0.047572 -0.020087 -0.008481 0.052331 -0.005829 0.004599 0.045117 -0.021229 -0.184053 -0.078773 0.020088 0.058685 9.169802 5.762985 -0.536595 -0.732354 14.630198 0.516400 7.116223 0.000001 256 O 9.016829 1.605224 9.389448 -0.578476 33.633490 0.53162482E+03 0.12710336E+05 8.208150 7.070371 0.542795 2.215586 0.998923 27.681112 71.936372 0.726514 0.352623 -1.147150 0.013416 0.008404 0.011136 0.019355 0.007306 0.046124 0.003379 0.064008 -0.200887 -0.081455 0.000687 0.080768 9.110653 14.349864 1.445048 0.391252 5.308584 0.462041 7.673511 0.000003 257 O 6.215073 1.473261 9.269547 -0.568148 33.830874 0.54059485E+03 0.12982724E+05 8.279860 7.160327 0.543347 2.221421 0.998132 27.653906 72.094548 0.717112 0.355652 -1.144369 -0.016165 0.014822 0.002605 0.022085 -0.000735 -0.049637 0.004381 0.054900 -0.203255 -0.084800 0.006531 0.078268 9.217568 14.668647 -0.328259 -0.068396 5.377243 0.335432 7.606814 0.000001 258 O 2.274888 0.926697 28.267910 -0.559325 28.971690 0.47541901E+03 0.11065385E+05 7.366190 6.682285 0.687638 2.269690 0.998454 27.191175 69.967863 0.747156 0.352212 -1.146242 -0.005897 0.013794 0.011049 0.018631 -0.007262 -0.005973 0.025978 0.122964 0.110373 -0.085668 0.035470 0.050198 7.716975 5.783775 0.135487 -0.374676 7.440298 1.602294 9.926853 -0.000001 259 O 2.451167 6.083110 28.429181 -0.532965 27.542489 0.45098868E+03 0.10382974E+05 7.189808 6.549433 0.536334 2.232760 0.997943 26.785200 69.062929 0.745894 0.356675 -1.140027 0.026064 -0.013956 0.009015 0.030909 0.004803 0.000309 -0.034818 0.102848 0.086528 -0.077460 0.036778 0.040682 7.580033 5.474464 0.408923 -0.759636 8.117046 -2.224107 9.148588 -0.000000 260 O 0.109313 1.665297 11.333458 -0.580231 34.742010 0.55680414E+03 0.13471164E+05 8.407775 7.290895 0.609236 2.245326 0.996477 27.682506 72.436819 0.707152 0.358006 -1.142480 0.007567 -0.011888 -0.035873 0.038542 -0.019957 -0.040960 -0.006578 -0.107401 0.099787 -0.088097 0.040580 0.047517 9.137044 8.485370 0.496868 -2.574691 5.897102 -0.444763 13.028659 0.000000 261 N 0.297410 8.291031 32.194496 -0.069209 19.046549 0.25885889E+03 0.53050426E+04 6.032466 5.170357 -0.047418 2.102243 0.997949 22.551035 59.031551 0.771740 0.387266 -1.092033 -0.153532 -0.004120 -0.013538 0.154183 0.010022 0.026975 -0.007065 -0.052738 -0.044751 -0.045818 0.010033 0.035784 6.590761 5.199414 -0.256716 -0.352208 9.595045 -0.178037 4.977824 -0.000000 262 N 9.550590 1.556969 14.665096 -0.069209 19.046551 0.25885892E+03 0.53050434E+04 6.032466 5.170357 -0.047418 2.102243 0.997949 22.551036 59.031552 0.771740 0.387266 -1.092033 0.153532 0.004120 -0.013538 0.154183 0.010022 -0.026975 0.007065 -0.052738 -0.044751 -0.045818 0.010033 0.035784 6.590761 5.199414 -0.256716 0.352208 9.595045 0.178037 4.977824 -0.000000 263 N 1.556969 0.297410 23.429796 -0.069209 19.046549 0.25885888E+03 0.53050426E+04 6.032466 5.170357 -0.047417 2.102243 0.997949 22.551035 59.031553 0.771740 0.387266 -1.092033 0.004120 -0.153532 -0.013538 0.154183 -0.010022 0.007065 0.026975 0.052738 -0.044751 -0.045818 0.010033 0.035784 6.590762 9.595046 0.256716 0.178037 5.199414 -0.352208 4.977824 -0.000000 264 N 8.291031 9.550590 5.900396 -0.069209 19.046551 0.25885892E+03 0.53050436E+04 6.032466 5.170357 -0.047418 2.102242 0.997949 22.551037 59.031558 0.771740 0.387266 -1.092033 -0.004120 0.153532 -0.013538 0.154183 -0.010022 -0.007065 -0.026975 0.052738 -0.044751 -0.045818 0.010033 0.035784 6.590762 9.595046 0.256716 -0.178037 5.199414 0.352208 4.977824 -0.000000 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 0.000011 The total net atomic charge of the unit cell is 0.000010 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= 34208 The rms potential error without charges in kcal/mol is= 5.43273 The rms potential error with partial charges in kcal/mol is= 0.69043 The RRMSE value at monopole order= 0.12709 The rms potential error with partial charges and cloud penetration in kcal/mol is= 0.66614 The RRMSE value at monopole order with cloud penetration is= 0.12262 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.40258 The RRMSE value at dipole order= 0.07410 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.36771 The RRMSE value at dipole order with cloud penetration= 0.06768 ****************************************************** 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.