176 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 11.810500 0.000000 0.000000 }, { 0.000000 18.777500 0.000000 }, { 0.000000 0.000000 18.777500 }] Zn 5.905722 2.765550 15.211465 1.095562 Zn 3.797548 5.208691 14.518763 0.957472 Zn 5.905722 16.011950 3.566035 1.095562 Zn 3.797548 13.568809 4.258737 0.957472 Zn 0.000472 3.566035 2.765550 1.095562 Zn 9.702798 4.258737 5.208691 0.957472 Zn 0.000472 15.211465 16.011950 1.095562 Zn 9.702798 14.518763 13.568809 0.957472 Zn 5.905722 12.154300 12.954785 1.095562 Zn 3.797548 14.597441 13.647487 0.957472 Zn 5.905722 6.623200 5.822715 1.095562 Zn 3.797548 4.180059 5.130013 0.957472 Zn 0.000472 12.954785 6.623200 1.095562 Zn 9.702798 13.647487 4.180059 0.957472 Zn 0.000472 5.822715 12.154300 1.095562 Zn 9.702798 5.130013 14.597441 0.957472 H 9.031489 4.335725 0.020655 0.131962 H 4.580112 5.135646 0.891931 0.134890 H 9.031489 14.441775 -0.020655 0.131962 H 4.580112 13.641854 17.885569 0.134890 H 3.126239 -0.020655 4.335725 0.131962 H 10.485362 17.885569 5.135646 0.134890 H 3.126239 0.020655 14.441775 0.131962 H 10.485362 0.891931 13.641854 0.134890 H 9.031489 13.724475 9.368095 0.131962 H 4.580112 14.524396 8.496819 0.134890 H 9.031489 5.053025 9.409405 0.131962 H 4.580112 4.253104 10.280681 0.134890 H 3.126239 9.368095 5.053025 0.131962 H 10.485362 8.496819 4.253104 0.134890 H 3.126239 9.409405 13.724475 0.131962 H 10.485362 10.280681 14.524396 0.134890 C 5.909974 4.889661 18.169109 -0.048554 C 7.265820 4.638043 17.909979 -0.051165 C 8.130348 4.484067 0.195286 -0.129567 C 7.701627 4.540400 1.520978 -0.046001 C 6.355230 4.814551 1.795129 -0.011105 C 5.478891 4.972282 0.721056 -0.122421 C 4.845848 5.051148 17.104425 0.593544 C 7.917759 4.519744 16.542978 0.638848 C 8.738589 4.256859 2.570640 0.647207 C 5.770610 4.961015 3.179031 0.656487 C 5.909974 13.887839 0.608391 -0.048554 C 7.265820 14.139458 0.867520 -0.051165 C 8.130348 14.293433 18.582214 -0.129567 C 7.701627 14.237101 17.256522 -0.046000 C 6.355230 13.962949 16.982371 -0.011105 C 5.478891 13.805218 18.056444 -0.122421 C 4.845848 13.726352 1.673075 0.593544 C 7.917759 14.257756 2.234522 0.638848 C 8.738589 14.520641 16.206860 0.647207 C 5.770610 13.816485 15.598469 0.656487 C 0.004724 0.608391 4.889661 -0.048554 C 1.360570 0.867520 4.638043 -0.051165 C 2.225098 18.582214 4.484067 -0.129567 C 1.796377 17.256522 4.540400 -0.046001 C 0.449980 16.982371 4.814551 -0.011105 C 11.384141 18.056444 4.972282 -0.122421 C 10.751098 1.673075 5.051148 0.593544 C 2.012509 2.234522 4.519744 0.638848 C 2.833339 16.206860 4.256859 0.647207 C 11.675860 15.598469 4.961015 0.656487 C 0.004724 18.169109 13.887839 -0.048554 C 1.360570 17.909979 14.139458 -0.051165 C 2.225098 0.195286 14.293433 -0.129567 C 1.796377 1.520978 14.237101 -0.046001 C 0.449980 1.795129 13.962949 -0.011105 C 11.384141 0.721056 13.805218 -0.122421 C 10.751098 17.104425 13.726352 0.593544 C 2.012509 16.542978 14.257756 0.638848 C 2.833339 2.570640 14.520641 0.647207 C 11.675860 3.179031 13.816485 0.656487 C 5.909974 14.278411 9.997141 -0.048554 C 7.265820 14.026792 10.256271 -0.051165 C 8.130348 13.872817 9.193464 -0.129567 C 7.701627 13.929150 7.867772 -0.046001 C 6.355230 14.203301 7.593621 -0.011105 C 5.478891 14.361032 8.667694 -0.122421 C 4.845848 14.439898 11.061825 0.593544 C 7.917759 13.908494 11.623272 0.638848 C 8.738589 13.645609 6.818110 0.647207 C 5.770610 14.349766 6.209719 0.656487 C 5.909974 4.499089 8.780359 -0.048554 C 7.265820 4.750708 8.521230 -0.051165 C 8.130348 4.904683 9.584036 -0.129567 C 7.701627 4.848351 10.909728 -0.046001 C 6.355230 4.574199 11.183879 -0.011105 C 5.478891 4.416468 10.109806 -0.122421 C 4.845848 4.337603 7.715675 0.593544 C 7.917759 4.869006 7.154228 0.638848 C 8.738589 5.131891 11.959390 0.647207 C 5.770610 4.427734 12.567781 0.656487 C 0.004724 9.997141 4.499089 -0.048554 C 1.360570 10.256271 4.750708 -0.051165 C 2.225098 9.193464 4.904683 -0.129567 C 1.796377 7.867772 4.848351 -0.046001 C 0.449980 7.593621 4.574199 -0.011105 C 11.384141 8.667694 4.416468 -0.122421 C 10.751098 11.061825 4.337603 0.593544 C 2.012509 11.623272 4.869006 0.638848 C 2.833339 6.818110 5.131891 0.647207 C 11.675860 6.209719 4.427734 0.656487 C 0.004724 8.780359 14.278411 -0.048554 C 1.360570 8.521230 14.026792 -0.051165 C 2.225098 9.584036 13.872817 -0.129567 C 1.796377 10.909728 13.929150 -0.046001 C 0.449980 11.183879 14.203301 -0.011105 C 11.384141 10.109806 14.361032 -0.122421 C 10.751098 7.715675 14.439898 0.593544 C 2.012509 7.154228 13.908494 0.638848 C 2.833339 11.959390 13.645609 0.647207 C 11.675860 12.567781 14.349766 0.656487 O 5.185991 4.803285 15.889520 -0.640338 O 3.732118 5.355343 17.416131 -0.492330 O 7.680368 3.595891 15.761834 -0.558969 O 8.830711 5.377876 16.332670 -0.486399 O 9.891294 3.995852 2.178190 -0.608557 O 8.378369 4.253104 3.761133 -0.521795 O 4.911987 4.085984 3.500126 -0.564034 O 6.087132 5.935568 3.858776 -0.574738 O 5.185991 13.974215 2.887980 -0.640338 O 3.732118 13.422157 1.361369 -0.492330 O 7.680368 15.181609 3.015667 -0.558969 O 8.830711 13.399624 2.444831 -0.486399 O 9.891294 14.781648 16.599310 -0.608557 O 8.378369 14.524396 15.016367 -0.521795 O 4.911987 14.691516 15.277374 -0.564034 O 6.087132 12.841932 14.918724 -0.574738 O 11.091241 2.887980 4.803285 -0.640338 O 9.637368 1.361369 5.355343 -0.492330 O 1.775118 3.015667 3.595891 -0.558969 O 2.925461 2.444831 5.377876 -0.486399 O 3.986044 16.599310 3.995852 -0.608557 O 2.473119 15.016367 4.253104 -0.521795 O 10.817237 15.277374 4.085984 -0.564034 O 0.181882 14.918724 5.935568 -0.574738 O 11.091241 15.889520 13.974215 -0.640338 O 9.637368 17.416131 13.422157 -0.492330 O 1.775118 15.761834 15.181609 -0.558969 O 2.925461 16.332670 13.399624 -0.486399 O 3.986044 2.178190 14.781648 -0.608557 O 2.473119 3.761133 14.524396 -0.521795 O 10.817237 3.500126 14.691516 -0.564034 O 0.181882 3.858776 12.841932 -0.574738 O 5.185991 14.192035 12.276730 -0.640339 O 3.732118 14.744093 10.750119 -0.492330 O 7.680368 12.984641 12.404417 -0.558969 O 8.830711 14.766626 11.833581 -0.486399 O 9.891294 13.384602 7.210560 -0.608557 O 8.378369 13.641854 5.627617 -0.521795 O 4.911987 13.474734 5.888624 -0.564034 O 6.087132 15.324318 5.529974 -0.574738 O 5.185991 4.585466 6.500770 -0.640339 O 3.732118 4.033407 8.027381 -0.492330 O 7.680368 5.792859 6.373083 -0.558969 O 8.830711 4.010874 6.943920 -0.486399 O 9.891294 5.392898 11.566940 -0.608557 O 8.378369 5.135646 13.149883 -0.521795 O 4.911987 5.302766 12.888876 -0.564034 O 6.087132 3.453182 13.247526 -0.574738 O 11.091241 12.276730 4.585466 -0.640338 O 9.637368 10.750119 4.033407 -0.492330 O 1.775118 12.404417 5.792859 -0.558969 O 2.925461 11.833581 4.010874 -0.486399 O 3.986044 7.210560 5.392898 -0.608557 O 2.473119 5.627617 5.135646 -0.521795 O 10.817237 5.888624 5.302766 -0.564034 O 0.181882 5.529974 3.453182 -0.574738 O 11.091241 6.500770 14.192035 -0.640338 O 9.637368 8.027381 14.744093 -0.492330 O 1.775118 6.373083 12.984641 -0.558969 O 2.925461 6.943920 14.766626 -0.486399 O 3.986044 11.566940 13.384602 -0.608557 O 2.473119 13.149883 13.641854 -0.521795 O 10.817237 12.888876 13.474734 -0.564034 O 0.181882 13.247526 15.324318 -0.574738 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 5.905722 2.765550 15.211465 1.095562 68.577730 0.12933964E+04 0.37579820E+05 14.049034 12.055127 0.375579 2.024611 0.998918 41.116015 107.738336 0.500311 0.421350 -1.127580 0.046814 -0.118113 -0.048677 0.136058 -0.035292 -0.084816 0.018528 -0.186468 -0.159865 -0.145706 0.012173 0.133533 16.016932 20.669612 3.889038 3.805056 12.859216 1.158646 14.521968 0.000002 2 Zn 3.797548 5.208691 14.518763 0.957472 84.047836 0.17191000E+04 0.53603924E+05 16.017396 13.788546 0.039581 1.899730 0.998075 44.415488 120.368078 0.473635 0.414732 -1.132626 -0.003112 0.038696 0.001735 0.038860 0.038841 0.023509 0.016702 0.045746 0.013642 -0.047536 -0.010644 0.058180 18.777861 20.396917 -3.177306 2.006456 18.736665 -1.812862 17.200001 -0.000003 3 Zn 5.905722 16.011950 3.566035 1.095562 68.577731 0.12933962E+04 0.37579815E+05 14.049035 12.055127 0.375579 2.024611 0.998918 41.116013 107.738330 0.500311 0.421350 -1.127580 0.046814 0.118113 0.048677 0.136058 0.035291 0.084816 0.018528 -0.186468 -0.159865 -0.145706 0.012173 0.133533 16.016933 20.669619 -3.889040 -3.805055 12.859216 1.158645 14.521966 0.000002 4 Zn 3.797548 13.568809 4.258737 0.957472 84.047840 0.17190997E+04 0.53603913E+05 16.017397 13.788545 0.039581 1.899730 0.998075 44.415487 120.368075 0.473635 0.414732 -1.132626 -0.003112 -0.038696 -0.001735 0.038860 -0.038841 -0.023509 0.016702 0.045746 0.013642 -0.047536 -0.010644 0.058180 18.777863 20.396921 3.177312 -2.006456 18.736670 -1.812862 17.199999 -0.000003 5 Zn 0.000472 3.566035 2.765550 1.095562 68.577723 0.12933962E+04 0.37579813E+05 14.049033 12.055126 0.375579 2.024611 0.998918 41.116014 107.738331 0.500311 0.421350 -1.127580 0.046814 0.048677 -0.118113 0.136058 0.084816 -0.035291 -0.018528 -0.013301 0.359634 -0.145706 0.012173 0.133533 16.016931 20.669614 -3.805053 3.889039 14.521964 -1.158645 12.859215 0.000002 6 Zn 9.702798 4.258737 5.208691 0.957472 84.047836 0.17191000E+04 0.53603923E+05 16.017396 13.788546 0.039581 1.899730 0.998075 44.415488 120.368076 0.473635 0.414732 -1.132626 -0.003112 -0.001735 0.038696 0.038860 -0.023509 0.038841 -0.016702 0.016052 -0.075440 -0.047536 -0.010644 0.058180 18.777861 20.396917 -2.006456 -3.177307 17.200001 1.812861 18.736665 -0.000003 7 Zn 0.000472 15.211465 16.011950 1.095562 68.577727 0.12933962E+04 0.37579815E+05 14.049034 12.055127 0.375579 2.024611 0.998918 41.116013 107.738329 0.500311 0.421350 -1.127580 0.046814 -0.048677 0.118113 0.136058 -0.084816 0.035291 -0.018528 -0.013301 0.359634 -0.145706 0.012173 0.133533 16.016932 20.669612 3.805056 -3.889038 14.521969 -1.158646 12.859215 0.000002 8 Zn 9.702798 14.518763 13.568809 0.957472 84.047837 0.17190996E+04 0.53603909E+05 16.017396 13.788544 0.039581 1.899730 0.998075 44.415486 120.368070 0.473635 0.414732 -1.132626 -0.003112 0.001735 -0.038696 0.038860 0.023509 -0.038841 -0.016702 0.016052 -0.075440 -0.047536 -0.010644 0.058180 18.777863 20.396920 2.006455 3.177311 17.200000 1.812862 18.736669 -0.000003 9 Zn 5.905722 12.154300 12.954785 1.095562 68.577721 0.12933961E+04 0.37579811E+05 14.049033 12.055126 0.375579 2.024611 0.998918 41.116012 107.738326 0.500311 0.421350 -1.127580 0.046814 -0.118113 0.048677 0.136058 -0.035291 0.084816 -0.018528 -0.186468 -0.159864 -0.145706 0.012173 0.133533 16.016931 20.669616 3.889041 -3.805055 12.859215 -1.158646 14.521963 0.000002 10 Zn 3.797548 14.597441 13.647487 0.957472 84.047833 0.17190998E+04 0.53603917E+05 16.017395 13.788545 0.039581 1.899730 0.998075 44.415486 120.368068 0.473635 0.414732 -1.132626 -0.003112 0.038696 -0.001735 0.038860 0.038841 -0.023509 -0.016702 0.045746 0.013642 -0.047536 -0.010644 0.058180 18.777860 20.396915 -3.177306 -2.006453 18.736666 1.812862 17.200000 -0.000003 11 Zn 5.905722 6.623200 5.822715 1.095562 68.577702 0.12933957E+04 0.37579795E+05 14.049030 12.055124 0.375579 2.024611 0.998918 41.116010 107.738314 0.500311 0.421350 -1.127580 0.046814 0.118113 -0.048677 0.136058 0.035291 -0.084816 -0.018528 -0.186468 -0.159865 -0.145706 0.012173 0.133533 16.016927 20.669608 -3.889037 3.805051 12.859213 -1.158647 14.521961 0.000002 12 Zn 3.797548 4.180059 5.130013 0.957472 84.047841 0.17190996E+04 0.53603911E+05 16.017396 13.788544 0.039581 1.899730 0.998075 44.415486 120.368069 0.473635 0.414732 -1.132626 -0.003112 -0.038696 0.001735 0.038860 -0.038841 0.023509 -0.016702 0.045746 0.013642 -0.047536 -0.010644 0.058180 18.777864 20.396920 3.177313 2.006454 18.736670 1.812864 17.200000 -0.000003 13 Zn 0.000472 12.954785 6.623200 1.095562 68.577701 0.12933958E+04 0.37579798E+05 14.049030 12.055124 0.375579 2.024611 0.998918 41.116012 107.738319 0.500311 0.421350 -1.127580 0.046814 0.048677 0.118113 0.136058 0.084816 0.035291 0.018528 -0.013302 0.359634 -0.145706 0.012173 0.133533 16.016926 20.669606 -3.805051 -3.889036 14.521960 1.158647 12.859213 0.000002 14 Zn 9.702798 13.647487 4.180059 0.957472 84.047842 0.17190997E+04 0.53603915E+05 16.017397 13.788545 0.039581 1.899730 0.998075 44.415487 120.368074 0.473635 0.414732 -1.132626 -0.003112 -0.001735 -0.038696 0.038860 -0.023509 -0.038841 0.016702 0.016052 -0.075440 -0.047536 -0.010644 0.058180 18.777863 20.396921 -2.006453 3.177313 17.200000 -1.812864 18.736669 -0.000003 15 Zn 0.000472 5.822715 12.154300 1.095562 68.577734 0.12933964E+04 0.37579821E+05 14.049035 12.055128 0.375578 2.024611 0.998918 41.116014 107.738336 0.500311 0.421350 -1.127580 0.046814 -0.048677 -0.118113 0.136058 -0.084816 -0.035291 0.018528 -0.013301 0.359634 -0.145706 0.012173 0.133533 16.016934 20.669618 3.805055 3.889041 14.521967 1.158646 12.859217 0.000002 16 Zn 9.702798 5.130013 14.597441 0.957472 84.047843 0.17190999E+04 0.53603923E+05 16.017397 13.788546 0.039581 1.899730 0.998075 44.415487 120.368076 0.473635 0.414732 -1.132625 -0.003112 0.001735 0.038696 0.038860 0.023509 0.038841 0.016702 0.016052 -0.075440 -0.047536 -0.010644 0.058180 18.777864 20.396919 2.006453 -3.177308 17.200003 -1.812862 18.736669 -0.000003 17 H 9.031489 4.335725 0.020655 0.131962 1.104819 0.81653861E+01 0.79870472E+02 1.707692 1.626558 -1.172417 2.335226 0.996694 3.354838 9.110688 0.515351 1.215049 -0.724494 0.039584 -0.002248 -0.008996 0.040656 -0.002781 -0.009025 0.005992 0.017347 -0.009750 -0.012021 -0.003982 0.016003 1.737267 2.136613 -0.131541 -0.056724 1.323418 -0.011594 1.751769 0.000001 18 H 4.580112 5.135646 0.891931 0.134890 1.089766 0.80458412E+01 0.78445856E+02 1.698688 1.620987 -1.109981 2.367832 0.997236 3.306950 8.978908 0.512966 1.224669 -0.722750 -0.040248 0.008894 0.010016 0.042418 -0.002712 -0.011768 0.005569 0.015221 -0.007458 -0.012120 -0.005308 0.017428 1.724469 2.128868 -0.143015 -0.136767 1.330048 0.017678 1.714490 0.000000 19 H 9.031489 14.441775 -0.020655 0.131962 1.104819 0.81653917E+01 0.79870539E+02 1.707693 1.626559 -1.172417 2.335226 0.996694 3.354839 9.110691 0.515351 1.215049 -0.724494 0.039584 0.002248 0.008996 0.040656 0.002781 0.009025 0.005992 0.017347 -0.009750 -0.012021 -0.003982 0.016003 1.737267 2.136615 0.131541 0.056724 1.323418 -0.011594 1.751769 0.000001 20 H 4.580112 13.641854 17.885569 0.134890 1.089766 0.80458424E+01 0.78445871E+02 1.698689 1.620987 -1.109980 2.367832 0.997236 3.306950 8.978908 0.512966 1.224669 -0.722750 -0.040248 -0.008894 -0.010016 0.042418 0.002712 0.011768 0.005569 0.015221 -0.007458 -0.012120 -0.005308 0.017428 1.724469 2.128868 0.143015 0.136767 1.330048 0.017678 1.714490 0.000000 21 H 3.126239 -0.020655 4.335725 0.131962 1.104819 0.81653903E+01 0.79870520E+02 1.707693 1.626558 -1.172417 2.335226 0.996694 3.354839 9.110690 0.515351 1.215048 -0.724494 0.039584 0.008996 -0.002248 0.040656 0.009025 -0.002781 -0.005992 0.013548 -0.021145 -0.012021 -0.003982 0.016003 1.737267 2.136614 0.056724 -0.131541 1.751769 0.011594 1.323418 0.000001 22 H 10.485362 17.885569 5.135646 0.134890 1.089766 0.80458411E+01 0.78445853E+02 1.698688 1.620987 -1.109980 2.367832 0.997236 3.306950 8.978907 0.512966 1.224669 -0.722750 -0.040248 -0.010016 0.008894 0.042418 0.011768 -0.002712 -0.005569 0.011339 -0.019102 -0.012120 -0.005308 0.017428 1.724468 2.128868 0.136767 -0.143015 1.714489 -0.017678 1.330048 0.000000 23 H 3.126239 0.020655 14.441775 0.131962 1.104819 0.81653860E+01 0.79870463E+02 1.707692 1.626558 -1.172417 2.335226 0.996694 3.354838 9.110685 0.515351 1.215048 -0.724494 0.039584 -0.008996 0.002248 0.040656 -0.009025 0.002781 -0.005992 0.013548 -0.021145 -0.012021 -0.003982 0.016003 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13.829135 -1.136503 -0.913274 5.384286 0.008024 23.105636 0.000003 35 C 8.130348 4.484067 0.195286 -0.129567 39.254221 0.44005681E+03 0.10420858E+05 10.190988 7.095143 -0.100153 1.934058 0.999546 30.033296 87.852080 0.602929 0.428988 -1.051888 -0.019981 0.027973 0.012466 0.036567 0.004448 -0.011084 0.003412 -0.039649 -0.151683 -0.052853 0.007205 0.045649 13.222371 10.935129 -0.946214 2.559758 5.217047 -0.727234 23.514936 0.000003 36 C 7.701627 4.540400 1.520978 -0.046001 41.865705 0.43970708E+03 0.10265202E+05 10.368355 6.909440 0.143815 2.050385 0.999328 27.217661 75.503091 0.644390 0.407149 -1.080803 -0.024979 0.016660 -0.036574 0.047319 0.010433 -0.006260 -0.001898 -0.016177 -0.009036 -0.013934 -0.001878 0.015812 13.814402 15.504853 -2.149551 3.471394 5.474503 -1.006842 20.463851 0.000001 37 C 6.355230 4.814551 1.795129 -0.011105 41.957483 0.44593324E+03 0.10461975E+05 10.445996 7.010187 -0.128576 1.965948 0.998790 27.150969 75.852879 0.631745 0.413257 -1.075268 0.012719 0.004492 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43 C 5.909974 13.887839 0.608391 -0.048554 42.586153 0.46178713E+03 0.10927932E+05 10.508331 7.101598 0.074332 2.016633 0.999416 27.880590 78.204566 0.631987 0.409545 -1.077798 0.028959 -0.028414 -0.042999 0.059117 -0.009643 0.006803 -0.012781 -0.016933 -0.014350 -0.012658 -0.010142 0.022800 13.912823 14.498356 1.320553 -3.438545 5.299846 -0.150432 21.940266 0.000002 44 C 7.265820 14.139458 0.867520 -0.051165 43.357917 0.46615157E+03 0.11068501E+05 10.640815 7.154191 -0.129034 1.952959 0.998877 28.010353 78.964578 0.626497 0.411742 -1.075257 -0.002550 -0.035344 -0.041470 0.054548 -0.005364 0.000024 -0.004457 -0.049848 -0.044939 -0.018079 -0.015312 0.033391 14.106352 13.829135 1.136504 0.913255 5.384286 0.008021 23.105634 0.000002 45 C 8.130348 14.293433 18.582214 -0.129567 39.254210 0.44005649E+03 0.10420849E+05 10.190986 7.095140 -0.100153 1.934058 0.999546 30.033296 87.852077 0.602930 0.428988 -1.051888 -0.019981 -0.027973 -0.012466 0.036567 -0.004448 0.011084 0.003412 -0.039649 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23.052508 0.23432778E+03 0.47703051E+04 7.519923 5.457052 -0.002556 2.070598 0.999519 21.467995 59.440646 0.631335 0.476567 -1.018125 0.052043 0.010743 -0.031075 0.061559 -0.045037 0.027366 0.008135 -0.155290 -0.158600 -0.087113 -0.029085 0.116198 9.202513 10.965932 1.499232 -2.631196 4.293278 -0.710736 12.348330 0.000002 52 C 5.770610 13.816485 15.598469 0.656487 23.212503 0.24475793E+03 0.50445855E+04 7.634623 5.627697 -0.208586 2.002438 0.999265 21.712425 60.780999 0.612437 0.485239 -1.012057 -0.021548 -0.005202 -0.049812 0.054521 0.064871 -0.067694 -0.049299 0.041686 -0.094754 -0.075556 -0.052344 0.127901 9.329476 7.919183 -1.509809 3.394475 6.613984 1.421730 13.455262 0.000001 53 C 0.004724 0.608391 4.889661 -0.048554 42.586169 0.46178726E+03 0.10927936E+05 10.508334 7.101599 0.074331 2.016632 0.999416 27.880596 78.204594 0.631987 0.409545 -1.077797 0.028959 -0.042999 0.028414 0.059118 0.006803 0.009643 0.012781 -0.001291 0.032574 -0.012658 -0.010142 0.022800 13.912828 14.498361 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-0.074364 0.021483 0.052881 9.730834 16.146350 1.963202 -2.331924 7.547098 -0.321817 5.499055 0.000002 174 O 2.473119 13.149883 13.641854 -0.521795 33.406917 0.49460141E+03 0.11658197E+05 8.272249 6.903000 0.280543 2.164597 0.995560 26.681899 69.714300 0.719247 0.361286 -1.135856 -0.015370 -0.010528 -0.004670 0.019207 -0.027402 0.022029 0.007029 -0.082197 0.066378 -0.066491 0.028148 0.038344 9.496132 8.215395 0.958321 -0.617467 15.375869 -0.101893 4.897133 -0.000001 175 O 10.817237 12.888876 13.474734 -0.564034 31.772035 0.46229230E+03 0.10688858E+05 7.859274 6.541279 0.530266 2.225908 0.997435 27.040270 69.435532 0.763223 0.347088 -1.150013 0.017628 0.004569 0.010818 0.021182 0.008778 0.013578 -0.068104 0.071410 -0.015477 -0.090507 0.038131 0.052376 8.971002 10.598102 -4.389564 3.129964 9.364727 -1.677432 6.950178 -0.000002 176 O 0.181882 13.247526 15.324318 -0.574738 30.996709 0.46953940E+03 0.10920753E+05 7.769784 6.651370 0.458698 2.195876 0.997929 27.398932 71.031690 0.745322 0.353331 -1.142590 -0.000508 -0.012885 -0.028477 0.031261 0.070896 -0.038282 0.019143 0.016154 0.066621 -0.096021 0.028563 0.067458 8.613030 6.213730 -0.165836 0.333777 11.667969 3.888134 7.957391 -0.000002 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 0.000088 The total net atomic charge of the unit cell is -0.000009 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= 336184 The rms potential error without charges in kcal/mol is= 12.07775 The rms potential error with partial charges in kcal/mol is= 3.53331 The RRMSE value at monopole order= 0.29255 The rms potential error with partial charges and cloud penetration in kcal/mol is= 3.53292 The RRMSE value at monopole order with cloud penetration is= 0.29251 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.48587 The RRMSE value at dipole order= 0.04023 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.47986 The RRMSE value at dipole order with cloud penetration= 0.03973 ****************************************************** 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.