176 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 11.669500 0.000000 0.000000 }, { 0.000000 16.323500 0.000000 }, { 0.000000 0.000000 16.323500 }] Zn 1.582501 6.302503 5.671274 0.980917 Zn 1.582501 10.020997 10.652226 0.980917 Zn 1.582501 10.652226 6.302503 0.980917 Zn 1.582501 5.671274 10.020997 0.980917 Zn 4.252249 1.859247 13.833024 0.980917 Zn 4.252249 14.464253 2.490476 0.980917 Zn 4.252249 13.833024 14.464253 0.980917 Zn 4.252249 2.490476 1.859247 0.980917 Zn 10.086999 10.020997 10.652226 0.980917 Zn 10.086999 6.302503 5.671274 0.980917 Zn 10.086999 5.671274 10.020997 0.980917 Zn 10.086999 10.652226 6.302503 0.980917 Zn 7.417251 14.464253 2.490476 0.980917 Zn 7.417251 1.859247 13.833024 0.980917 Zn 7.417251 2.490476 1.859247 0.980917 Zn 7.417251 13.833024 14.464253 0.980917 H 2.007154 2.481172 3.917640 0.126385 H 2.007154 13.842328 12.405860 0.126385 H 2.007154 12.405860 2.481172 0.126385 H 2.007154 3.917640 13.842328 0.126385 H 3.827596 5.680578 12.079390 0.126385 H 3.827596 10.642922 4.244110 0.126385 H 3.827596 12.079390 10.642922 0.126385 H 3.827596 4.244110 5.680578 0.126385 H 9.662346 13.842328 12.405860 0.126385 H 9.662346 2.481172 3.917640 0.126385 H 9.662346 3.917640 13.842328 0.126385 H 9.662346 12.405860 2.481172 0.126385 H 7.841904 10.642922 4.244110 0.126385 H 7.841904 5.680578 12.079390 0.126385 H 7.841904 4.244110 5.680578 0.126385 H 7.841904 12.079390 10.642922 0.126385 H 0.000000 7.884250 6.545723 0.421132 H 0.000000 15.507325 2.791318 0.122187 H 0.000000 8.439249 9.777776 0.421132 H 0.000000 0.816175 13.532181 0.122187 H 0.000000 9.777776 7.884250 0.421132 H 0.000000 13.532181 15.507325 0.122187 H 0.000000 6.545723 8.439249 0.421132 H 0.000000 2.791318 0.816175 0.122187 H 5.834750 0.277500 14.707474 0.421132 H 5.834750 8.977925 10.953069 0.122187 H 5.834750 16.046000 1.616026 0.421132 H 5.834750 7.345575 5.370432 0.122187 H 5.834750 14.707474 16.046000 0.421132 H 5.834750 10.953069 7.345575 0.122187 H 5.834750 1.616026 0.277500 0.421132 H 5.834750 5.370432 8.977925 0.122187 C 1.199625 2.040437 3.800111 -0.102067 C 1.207793 0.739455 3.310406 -0.024825 C 2.500774 0.042441 3.014950 0.607180 C 1.199625 14.283062 12.523389 -0.102067 C 1.207793 15.584045 13.013094 -0.024825 C 2.500774 16.281059 13.308550 0.607180 C 1.199625 12.523389 2.040437 -0.102067 C 1.207793 13.013094 0.739455 -0.024825 C 2.500774 13.308550 0.042441 0.607180 C 1.199625 3.800111 14.283062 -0.102067 C 1.207793 3.310406 15.584045 -0.024825 C 2.500774 3.014950 16.281059 0.607180 C 4.635125 6.121312 11.961861 -0.102067 C 4.626957 7.422295 11.472156 -0.024825 C 3.333976 8.119309 11.176700 0.607180 C 4.635125 10.202188 4.361639 -0.102067 C 4.626957 8.901205 4.851344 -0.024825 C 3.333976 8.204191 5.146800 0.607180 C 4.635125 11.961861 10.202188 -0.102067 C 4.626957 11.472156 8.901205 -0.024825 C 3.333976 11.176700 8.204191 0.607180 C 4.635125 4.361639 6.121312 -0.102067 C 4.626957 4.851344 7.422295 -0.024825 C 3.333976 5.146800 8.119309 0.607180 C 10.469875 14.283062 12.523389 -0.102067 C 10.461707 15.584045 13.013094 -0.024825 C 9.168726 16.281059 13.308550 0.607180 C 10.469875 2.040437 3.800111 -0.102067 C 10.461707 0.739455 3.310406 -0.024825 C 9.168726 0.042441 3.014950 0.607180 C 10.469875 3.800111 14.283062 -0.102067 C 10.461707 3.310406 15.584045 -0.024825 C 9.168726 3.014950 16.281059 0.607180 C 10.469875 12.523389 2.040437 -0.102067 C 10.461707 13.013094 0.739455 -0.024825 C 9.168726 13.308550 0.042441 0.607180 C 7.034375 10.202188 4.361639 -0.102067 C 7.042543 8.901205 4.851344 -0.024825 C 8.335524 8.204191 5.146800 0.607180 C 7.034375 6.121312 11.961861 -0.102067 C 7.042543 7.422295 11.472156 -0.024825 C 8.335524 8.119309 11.176700 0.607180 C 7.034375 4.361639 6.121312 -0.102067 C 7.042543 4.851344 7.422295 -0.024825 C 8.335524 5.146800 8.119309 0.607180 C 7.034375 11.961861 10.202188 -0.102067 C 7.042543 11.472156 8.901205 -0.024825 C 8.335524 11.176700 8.204191 0.607180 C 0.000000 2.680319 4.074346 -0.022736 C 0.000000 0.078353 3.098200 -0.110154 C 0.000000 4.054757 4.657095 0.627288 C 0.000000 13.643181 12.249154 -0.022736 C 0.000000 16.245147 13.225300 -0.110154 C 0.000000 12.268743 11.666405 0.627288 C 0.000000 12.249154 2.680319 -0.022736 C 0.000000 13.225300 0.078353 -0.110154 C 0.000000 11.666405 4.054757 0.627288 C 0.000000 4.074346 13.643181 -0.022736 C 0.000000 3.098200 16.245147 -0.110154 C 0.000000 4.657095 12.268743 0.627288 C 5.834750 5.481431 12.236096 -0.022736 C 5.834750 8.083397 11.259950 -0.110154 C 5.834750 4.106993 12.818845 0.627288 C 5.834750 10.842069 4.087404 -0.022736 C 5.834750 8.240103 5.063550 -0.110154 C 5.834750 12.216507 3.504655 0.627288 C 5.834750 12.236096 10.842069 -0.022736 C 5.834750 11.259950 8.240103 -0.110154 C 5.834750 12.818845 12.216507 0.627288 C 5.834750 4.087404 5.481431 -0.022736 C 5.834750 5.063550 8.083397 -0.110154 C 5.834750 3.504655 4.106993 0.627288 O 1.116771 4.568948 4.898682 -0.548620 O 3.513686 0.688852 2.708069 -0.578613 O 2.513610 15.110664 3.099833 -0.535982 O 1.116771 11.754552 11.424818 -0.548620 O 3.513686 15.634648 13.615431 -0.578613 O 2.513610 1.212836 13.223667 -0.535982 O 1.116771 11.424818 4.568948 -0.548620 O 3.513686 13.615431 0.688852 -0.578613 O 2.513610 13.223667 15.110664 -0.535982 O 1.116771 4.898682 11.754552 -0.548620 O 3.513686 2.708069 15.634648 -0.578613 O 2.513610 3.099833 1.212836 -0.535982 O 4.717979 3.592802 13.060432 -0.548620 O 2.321064 7.472898 10.869819 -0.578613 O 3.321140 9.374586 11.261583 -0.535982 O 4.717979 12.730698 3.263068 -0.548620 O 2.321064 8.850602 5.453681 -0.578613 O 3.321140 6.948914 5.061917 -0.535982 O 4.717979 13.060432 12.730698 -0.548620 O 2.321064 10.869819 8.850602 -0.578613 O 3.321140 11.261583 6.948914 -0.535982 O 4.717979 3.263068 3.592802 -0.548620 O 2.321064 5.453681 7.472898 -0.578613 O 3.321140 5.061917 9.374586 -0.535982 O 10.552729 11.754552 11.424818 -0.548620 O 8.155814 15.634648 13.615431 -0.578613 O 9.155890 1.212836 13.223667 -0.535982 O 10.552729 4.568948 4.898682 -0.548620 O 8.155814 0.688852 2.708069 -0.578613 O 9.155890 15.110664 3.099833 -0.535982 O 10.552729 4.898682 11.754552 -0.548620 O 8.155814 2.708069 15.634648 -0.578613 O 9.155890 3.099833 1.212836 -0.535982 O 10.552729 11.424818 4.568948 -0.548620 O 8.155814 13.615431 0.688852 -0.578613 O 9.155890 13.223667 15.110664 -0.535982 O 6.951521 12.730698 3.263068 -0.548620 O 9.348436 8.850602 5.453681 -0.578613 O 8.348360 6.948914 5.061917 -0.535982 O 6.951521 3.592802 13.060432 -0.548620 O 9.348436 7.472898 10.869819 -0.578613 O 8.348360 9.374586 11.261583 -0.535982 O 6.951521 3.263068 3.592802 -0.548620 O 9.348436 5.453681 7.472898 -0.578613 O 8.348360 5.061917 9.374586 -0.535982 O 6.951521 13.060432 12.730698 -0.548620 O 9.348436 10.869819 8.850602 -0.578613 O 8.348360 11.261583 6.948914 -0.535982 O 0.000000 7.035429 6.455944 -0.886465 O 0.000000 9.288071 9.867556 -0.886465 O 0.000000 9.867556 7.035429 -0.886465 O 0.000000 6.455944 9.288071 -0.886465 O 5.834750 1.126322 14.617694 -0.886465 O 5.834750 15.197178 1.705806 -0.886465 O 5.834750 14.617694 15.197178 -0.886465 O 5.834750 1.705806 1.126322 -0.886465 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 1.582501 6.302503 5.671274 0.980917 80.275470 0.15766429E+04 0.48210570E+05 15.507276 13.217889 0.156503 1.931011 0.999215 44.178973 119.373193 0.482031 0.415549 -1.129710 0.007995 -0.039947 0.046213 0.061606 -0.019010 -0.051820 0.002807 -0.015093 0.118551 -0.060533 -0.008906 0.069439 17.917231 22.134766 4.796720 0.038370 18.938438 1.857584 12.678487 0.000000 2 Zn 1.582501 10.020997 10.652226 0.980917 80.275465 0.15766427E+04 0.48210565E+05 15.507275 13.217888 0.156503 1.931011 0.999215 44.178972 119.373188 0.482031 0.415549 -1.129710 0.007995 0.039947 -0.046213 0.061606 0.019010 0.051820 0.002807 -0.015093 0.118551 -0.060533 -0.008906 0.069439 17.917230 22.134765 -4.796719 -0.038370 18.938437 1.857584 12.678487 0.000000 3 Zn 1.582501 10.652226 6.302503 0.980917 80.275472 0.15766429E+04 0.48210571E+05 15.507276 13.217889 0.156503 1.931011 0.999215 44.178973 119.373194 0.482031 0.415549 -1.129710 0.007995 -0.046213 -0.039947 0.061606 0.051820 -0.019010 -0.002807 -0.066822 -0.036636 -0.060533 -0.008906 0.069439 17.917231 22.134766 -0.038370 4.796720 12.678488 -1.857585 18.938439 0.000000 4 Zn 1.582501 5.671274 10.020997 0.980917 80.275476 0.15766430E+04 0.48210575E+05 15.507277 13.217890 0.156503 1.931010 0.999215 44.178974 119.373200 0.482031 0.415549 -1.129710 0.007995 0.046213 0.039947 0.061606 -0.051820 0.019010 -0.002807 -0.066822 -0.036636 -0.060533 -0.008906 0.069439 17.917232 22.134768 0.038370 -4.796720 12.678488 -1.857585 18.938440 0.000000 5 Zn 4.252249 1.859247 13.833024 0.980917 80.275471 0.15766428E+04 0.48210566E+05 15.507276 13.217889 0.156503 1.931011 0.999215 44.178973 119.373195 0.482031 0.415549 -1.129710 -0.007995 0.039947 0.046213 0.061606 -0.019010 0.051820 -0.002807 -0.015093 0.118551 -0.060533 -0.008906 0.069439 17.917231 22.134770 4.796721 -0.038368 18.938436 -1.857583 12.678487 0.000000 6 Zn 4.252249 14.464253 2.490476 0.980917 80.275469 0.15766428E+04 0.48210566E+05 15.507276 13.217889 0.156503 1.931011 0.999215 44.178973 119.373195 0.482031 0.415549 -1.129710 -0.007995 -0.039947 -0.046213 0.061606 0.019010 -0.051820 -0.002807 -0.015093 0.118551 -0.060533 -0.008906 0.069439 17.917231 22.134769 -4.796721 0.038368 18.938436 -1.857583 12.678486 0.000000 7 Zn 4.252249 13.833024 14.464253 0.980917 80.275470 0.15766427E+04 0.48210564E+05 15.507276 13.217889 0.156503 1.931011 0.999215 44.178972 119.373192 0.482031 0.415549 -1.129710 -0.007995 0.046213 -0.039947 0.061606 0.051820 0.019010 0.002807 -0.066822 -0.036636 -0.060533 -0.008906 0.069439 17.917232 22.134771 -0.038368 -4.796721 12.678487 1.857583 18.938437 0.000000 8 Zn 4.252249 2.490476 1.859247 0.980917 80.275466 0.15766427E+04 0.48210564E+05 15.507275 13.217888 0.156503 1.931011 0.999215 44.178973 119.373193 0.482031 0.415549 -1.129710 -0.007995 -0.046213 0.039947 0.061606 -0.051820 -0.019010 0.002807 -0.066822 -0.036636 -0.060533 -0.008906 0.069439 17.917230 22.134768 0.038368 4.796721 12.678486 1.857583 18.938435 0.000000 9 Zn 10.086999 10.020997 10.652226 0.980917 80.275471 0.15766429E+04 0.48210569E+05 15.507276 13.217889 0.156503 1.931011 0.999215 44.178973 119.373193 0.482031 0.415549 -1.129710 -0.007995 0.039947 -0.046213 0.061606 -0.019010 -0.051820 0.002807 -0.015093 0.118551 -0.060533 -0.008906 0.069439 17.917231 22.134766 4.796720 0.038370 18.938439 1.857585 12.678487 0.000000 10 Zn 10.086999 6.302503 5.671274 0.980917 80.275465 0.15766427E+04 0.48210565E+05 15.507275 13.217888 0.156503 1.931011 0.999215 44.178972 119.373187 0.482031 0.415549 -1.129710 -0.007995 -0.039947 0.046213 0.061606 0.019010 0.051820 0.002807 -0.015093 0.118551 -0.060533 -0.008906 0.069439 17.917229 22.134765 -4.796719 -0.038370 18.938437 1.857584 12.678487 0.000000 11 Zn 10.086999 5.671274 10.020997 0.980917 80.275472 0.15766429E+04 0.48210571E+05 15.507276 13.217889 0.156503 1.931011 0.999215 44.178973 119.373195 0.482031 0.415549 -1.129710 -0.007995 0.046213 0.039947 0.061606 0.051820 -0.019010 -0.002807 -0.066822 -0.036636 -0.060533 -0.008906 0.069439 17.917231 22.134768 -0.038370 4.796720 12.678488 -1.857584 18.938439 0.000000 12 Zn 10.086999 10.652226 6.302503 0.980917 80.275470 0.15766429E+04 0.48210569E+05 15.507276 13.217889 0.156503 1.931011 0.999215 44.178973 119.373192 0.482031 0.415549 -1.129710 -0.007995 -0.046213 -0.039947 0.061606 -0.051820 0.019010 -0.002807 -0.066822 -0.036636 -0.060533 -0.008906 0.069439 17.917230 22.134765 0.038370 -4.796720 12.678487 -1.857585 18.938439 0.000000 13 Zn 7.417251 14.464253 2.490476 0.980917 80.275464 0.15766426E+04 0.48210560E+05 15.507275 13.217888 0.156503 1.931011 0.999215 44.178972 119.373189 0.482031 0.415549 -1.129710 0.007995 -0.039947 -0.046213 0.061606 -0.019010 0.051820 -0.002807 -0.015093 0.118551 -0.060533 -0.008906 0.069439 17.917230 22.134768 4.796721 -0.038368 18.938435 -1.857583 12.678486 0.000000 14 Zn 7.417251 1.859247 13.833024 0.980917 80.275467 0.15766427E+04 0.48210563E+05 15.507275 13.217888 0.156503 1.931011 0.999215 44.178973 119.373192 0.482031 0.415549 -1.129710 0.007995 0.039947 0.046213 0.061606 0.019010 -0.051820 -0.002807 -0.015093 0.118551 -0.060533 -0.008906 0.069439 17.917230 22.134769 -4.796720 0.038368 18.938435 -1.857583 12.678486 0.000000 15 Zn 7.417251 2.490476 1.859247 0.980917 80.275467 0.15766427E+04 0.48210564E+05 15.507275 13.217888 0.156503 1.931011 0.999215 44.178973 119.373193 0.482031 0.415549 -1.129710 0.007995 -0.046213 0.039947 0.061606 0.051820 0.019010 0.002807 -0.066822 -0.036636 -0.060533 -0.008906 0.069439 17.917230 22.134769 -0.038368 -4.796721 12.678486 1.857583 18.938436 0.000000 16 Zn 7.417251 13.833024 14.464253 0.980917 80.275471 0.15766427E+04 0.48210565E+05 15.507276 13.217888 0.156503 1.931011 0.999215 44.178973 119.373194 0.482031 0.415549 -1.129710 0.007995 0.046213 -0.039947 0.061606 -0.051820 -0.019010 0.002807 -0.066822 -0.036636 -0.060533 -0.008906 0.069439 17.917231 22.134771 0.038368 4.796721 12.678487 1.857583 18.938437 0.000000 17 H 2.007154 2.481172 3.917640 0.126385 1.055961 0.75767556E+01 0.74328440E+02 1.791587 1.668051 -1.322457 2.265330 0.993912 3.695140 10.784483 0.453385 1.377104 -0.687157 0.034261 0.019726 0.002790 0.039632 0.004538 0.004204 -0.001665 0.009055 -0.015363 -0.008082 -0.001636 0.009717 1.854408 2.266190 0.341770 0.086195 1.780162 0.204506 1.516872 0.000000 18 H 2.007154 13.842328 12.405860 0.126385 1.055961 0.75767517E+01 0.74328395E+02 1.791587 1.668051 -1.322457 2.265330 0.993912 3.695140 10.784484 0.453385 1.377104 -0.687156 0.034261 -0.019726 -0.002790 0.039632 -0.004538 -0.004204 -0.001665 0.009055 -0.015363 -0.008082 -0.001636 0.009717 1.854408 2.266190 -0.341769 -0.086194 1.780161 0.204506 1.516872 0.000000 19 H 2.007154 12.405860 2.481172 0.126385 1.055961 0.75767556E+01 0.74328440E+02 1.791587 1.668051 -1.322457 2.265330 0.993912 3.695140 10.784483 0.453385 1.377104 -0.687157 0.034261 -0.002790 0.019726 0.039632 -0.004204 0.004538 0.001665 0.012209 -0.005901 -0.008082 -0.001636 0.009717 1.854408 2.266190 -0.086195 0.341770 1.516872 -0.204506 1.780162 0.000000 20 H 2.007154 3.917640 13.842328 0.126385 1.055961 0.75767510E+01 0.74328389E+02 1.791587 1.668051 -1.322457 2.265330 0.993912 3.695140 10.784485 0.453385 1.377105 -0.687156 0.034261 0.002790 -0.019726 0.039632 0.004204 -0.004538 0.001665 0.012209 -0.005901 -0.008082 -0.001636 0.009717 1.854408 2.266190 0.086194 -0.341769 1.516872 -0.204506 1.780161 0.000000 21 H 3.827596 5.680578 12.079390 0.126385 1.055961 0.75767510E+01 0.74328389E+02 1.791587 1.668051 -1.322457 2.265330 0.993912 3.695140 10.784485 0.453385 1.377105 -0.687156 -0.034261 -0.019726 0.002790 0.039632 0.004538 -0.004204 0.001665 0.009055 -0.015363 -0.008082 -0.001636 0.009717 1.854408 2.266190 0.341769 -0.086194 1.780161 -0.204506 1.516872 0.000000 22 H 3.827596 10.642922 4.244110 0.126385 1.055961 0.75767517E+01 0.74328395E+02 1.791587 1.668051 -1.322457 2.265330 0.993912 3.695140 10.784484 0.453385 1.377104 -0.687156 -0.034261 0.019726 -0.002790 0.039632 -0.004538 0.004204 0.001665 0.009055 -0.015363 -0.008082 -0.001636 0.009717 1.854408 2.266190 -0.341769 0.086194 1.780161 -0.204506 1.516872 0.000000 23 H 3.827596 12.079390 10.642922 0.126385 1.055961 0.75767511E+01 0.74328387E+02 1.791586 1.668051 -1.322456 2.265330 0.993912 3.695140 10.784483 0.453385 1.377104 -0.687156 -0.034261 0.002790 0.019726 0.039632 -0.004204 -0.004538 -0.001665 0.012209 -0.005901 -0.008082 -0.001636 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12.079390 10.642922 0.126385 1.055961 0.75767497E+01 0.74328373E+02 1.791587 1.668051 -1.322457 2.265330 0.993912 3.695140 10.784485 0.453385 1.377105 -0.687156 0.034261 0.002790 0.019726 0.039632 0.004204 0.004538 -0.001665 0.012209 -0.005901 -0.008082 -0.001636 0.009717 1.854408 2.266190 0.086194 0.341769 1.516872 0.204506 1.780161 0.000000 33 H 0.000000 7.884250 6.545723 0.421132 0.396783 0.24094584E+01 0.18438713E+02 1.079244 1.059578 -1.592601 2.273811 0.997959 2.592441 7.567337 0.458054 1.747342 -0.623265 -0.000000 0.018100 0.008347 0.019932 -0.000000 -0.000000 -0.003055 0.001151 0.006970 -0.003375 -0.000586 0.003961 1.091300 0.996771 -0.000000 0.000000 1.311700 0.052618 0.965429 -0.000000 34 H 0.000000 15.507325 2.791318 0.122187 1.048573 0.77055370E+01 0.75868935E+02 1.772739 1.672823 -1.374433 2.233839 0.992375 3.787322 11.053747 0.456790 1.361848 -0.689455 0.000000 -0.039448 -0.009149 0.040495 -0.000000 0.000000 0.006278 -0.010877 -0.011425 -0.006629 -0.003534 0.010163 1.819000 1.610832 -0.000000 -0.000000 2.410387 0.316718 1.435780 0.000000 35 H 0.000000 8.439249 9.777776 0.421132 0.396784 0.24094604E+01 0.18438731E+02 1.079244 1.059579 -1.592601 2.273811 0.997959 2.592441 7.567337 0.458054 1.747341 -0.623265 -0.000000 -0.018100 -0.008347 0.019932 0.000000 0.000000 -0.003055 0.001151 0.006970 -0.003375 -0.000586 0.003961 1.091300 0.996771 -0.000000 -0.000000 1.311701 0.052618 0.965429 -0.000000 36 H 0.000000 0.816175 13.532181 0.122187 1.048573 0.77055365E+01 0.75868925E+02 1.772738 1.672823 -1.374433 2.233839 0.992375 3.787322 11.053745 0.456790 1.361847 -0.689455 -0.000000 0.039448 0.009149 0.040495 -0.000000 0.000000 0.006278 -0.010877 -0.011425 -0.006629 -0.003534 0.010163 1.819000 1.610832 0.000000 0.000000 2.410387 0.316717 1.435779 0.000000 37 H 0.000000 9.777776 7.884250 0.421132 0.396783 0.24094580E+01 0.18438710E+02 1.079244 1.059578 -1.592601 2.273811 0.997959 2.592441 7.567338 0.458054 1.747342 -0.623265 -0.000000 -0.008347 0.018100 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2.233839 0.992375 3.787322 11.053744 0.456790 1.361847 -0.689455 0.000000 -0.009149 0.039448 0.040495 -0.000000 -0.000000 -0.006278 0.000274 0.022027 -0.006629 -0.003534 0.010163 1.818999 1.610832 0.000000 -0.000000 1.435780 -0.316717 2.410386 0.000000 41 H 5.834750 0.277500 14.707474 0.421132 0.396784 0.24094604E+01 0.18438732E+02 1.079244 1.059579 -1.592601 2.273811 0.997959 2.592441 7.567337 0.458054 1.747341 -0.623265 -0.000000 -0.018100 0.008347 0.019932 -0.000000 -0.000000 0.003055 0.001151 0.006970 -0.003375 -0.000586 0.003961 1.091300 0.996771 -0.000000 0.000000 1.311701 -0.052618 0.965429 -0.000000 42 H 5.834750 8.977925 10.953069 0.122187 1.048573 0.77055349E+01 0.75868910E+02 1.772739 1.672823 -1.374433 2.233839 0.992375 3.787322 11.053747 0.456790 1.361848 -0.689455 0.000000 0.039448 -0.009149 0.040495 -0.000000 -0.000000 -0.006278 -0.010877 -0.011425 -0.006629 -0.003534 0.010163 1.819000 1.610832 0.000000 -0.000000 2.410387 -0.316717 1.435780 0.000000 43 H 5.834750 16.046000 1.616026 0.421132 0.396784 0.24094604E+01 0.18438732E+02 1.079244 1.059579 -1.592601 2.273811 0.997959 2.592441 7.567337 0.458054 1.747341 -0.623265 0.000000 0.018100 -0.008347 0.019932 0.000000 0.000000 0.003055 0.001151 0.006970 -0.003375 -0.000586 0.003961 1.091300 0.996771 0.000000 0.000000 1.311701 -0.052618 0.965429 -0.000000 44 H 5.834750 7.345575 5.370432 0.122187 1.048573 0.77055370E+01 0.75868935E+02 1.772739 1.672823 -1.374433 2.233839 0.992375 3.787322 11.053747 0.456790 1.361848 -0.689455 -0.000000 -0.039448 0.009149 0.040495 0.000000 0.000000 -0.006278 -0.010877 -0.011425 -0.006629 -0.003534 0.010163 1.819000 1.610832 0.000000 -0.000000 2.410387 -0.316718 1.435780 0.000000 45 H 5.834750 14.707474 16.046000 0.421132 0.396783 0.24094598E+01 0.18438726E+02 1.079244 1.059579 -1.592601 2.273811 0.997959 2.592441 7.567338 0.458054 1.747342 -0.623265 -0.000000 0.008347 0.018100 0.019932 -0.000000 0.000000 -0.003055 -0.002909 -0.005212 -0.003375 -0.000586 0.003961 1.091300 0.996771 0.000000 0.000000 0.965429 0.052618 1.311701 -0.000000 46 H 5.834750 10.953069 7.345575 0.122187 1.048573 0.77055349E+01 0.75868910E+02 1.772739 1.672823 -1.374433 2.233839 0.992375 3.787322 11.053747 0.456790 1.361848 -0.689455 -0.000000 -0.009149 -0.039448 0.040495 -0.000000 0.000000 0.006278 0.000274 0.022027 -0.006629 -0.003534 0.010163 1.819000 1.610832 0.000000 0.000000 1.435780 0.316717 2.410387 0.000000 47 H 5.834750 1.616026 0.277500 0.421132 0.396783 0.24094598E+01 0.18438726E+02 1.079244 1.059579 -1.592601 2.273811 0.997959 2.592441 7.567338 0.458054 1.747342 -0.623265 0.000000 -0.008347 -0.018100 0.019932 -0.000000 -0.000000 -0.003055 -0.002909 -0.005212 -0.003375 -0.000586 0.003961 1.091300 0.996771 0.000000 0.000000 0.965429 0.052618 1.311701 -0.000000 48 H 5.834750 5.370432 8.977925 0.122187 1.048573 0.77055378E+01 0.75868942E+02 1.772739 1.672823 -1.374433 2.233839 0.992375 3.787322 11.053746 0.456790 1.361848 -0.689455 -0.000000 0.009149 0.039448 0.040495 0.000000 0.000000 0.006278 0.000274 0.022027 -0.006629 -0.003534 0.010163 1.819000 1.610832 -0.000000 -0.000000 1.435780 0.316717 2.410387 0.000000 49 C 1.199625 2.040437 3.800111 -0.102067 35.790662 0.44652658E+03 0.10633710E+05 9.649396 7.207663 -0.222785 1.904018 0.999148 29.847568 88.121616 0.589516 0.436288 -1.045392 -0.019789 -0.004209 -0.004713 0.020774 0.019218 0.018766 -0.032344 0.014660 0.112491 -0.054457 0.001700 0.052757 11.428419 12.616801 -2.242173 -1.459671 14.497198 4.302538 7.171258 0.000001 50 C 1.207793 0.739455 3.310406 -0.024825 37.462661 0.43058807E+03 0.10010892E+05 9.626974 6.854117 0.052621 2.026058 0.999142 26.920136 74.794463 0.643907 0.409140 -1.078288 -0.035080 0.018062 0.009328 0.040545 0.009247 -0.000597 -0.013513 -0.020623 -0.005708 -0.015228 -0.006655 0.021883 11.851433 16.186788 -2.425282 -1.333995 13.313393 3.061956 6.054118 -0.000000 51 C 2.500774 0.042441 3.014950 0.607180 23.674530 0.24246749E+03 0.49644349E+04 7.521312 5.477518 0.047470 2.074426 0.999487 21.825549 60.053772 0.644680 0.464029 -1.027801 0.050410 -0.032946 -0.001814 0.060248 0.029926 0.054621 0.018442 -0.011667 0.311737 -0.088364 -0.036411 0.124775 8.968059 11.530660 -1.796467 -1.891673 10.919505 0.169210 4.454012 0.000001 52 C 1.199625 14.283062 12.523389 -0.102067 35.790663 0.44652661E+03 0.10633711E+05 9.649397 7.207664 -0.222786 1.904018 0.999148 29.847570 88.121626 0.589516 0.436288 -1.045392 -0.019789 0.004209 0.004713 0.020774 -0.019218 -0.018766 -0.032344 0.014660 0.112491 -0.054457 0.001700 0.052757 11.428420 12.616810 2.242176 1.459673 14.497191 4.302535 7.171258 0.000001 53 C 1.207793 15.584045 13.013094 -0.024825 37.462674 0.43058837E+03 0.10010901E+05 9.626977 6.854120 0.052621 2.026058 0.999142 26.920137 74.794469 0.643907 0.409140 -1.078288 -0.035080 -0.018062 -0.009328 0.040545 -0.009247 0.000597 -0.013513 -0.020623 -0.005708 -0.015228 -0.006655 0.021882 11.851436 16.186795 2.425283 1.333996 13.313395 3.061955 6.054119 -0.000000 54 C 2.500774 16.281059 13.308550 0.607180 23.674529 0.24246748E+03 0.49644347E+04 7.521311 5.477518 0.047470 2.074426 0.999487 21.825549 60.053774 0.644680 0.464029 -1.027801 0.050410 0.032946 0.001814 0.060248 -0.029926 -0.054620 0.018442 -0.011667 0.311737 -0.088364 -0.036411 0.124775 8.968059 11.530660 1.796465 1.891672 10.919504 0.169209 4.454012 0.000001 55 C 1.199625 12.523389 2.040437 -0.102067 35.790667 0.44652665E+03 0.10633712E+05 9.649397 7.207664 -0.222786 1.904018 0.999148 29.847570 88.121628 0.589516 0.436288 -1.045392 -0.019789 0.004713 -0.004209 0.020774 -0.018766 0.019218 0.032344 -0.048916 -0.078235 -0.054457 0.001700 0.052757 11.428421 12.616803 1.459672 -2.242174 7.171259 -4.302538 14.497201 0.000001 56 C 1.207793 13.013094 0.739455 -0.024825 37.462667 0.43058813E+03 0.10010895E+05 9.626976 6.854118 0.052621 2.026058 0.999142 26.920138 74.794477 0.643907 0.409140 -1.078288 -0.035081 -0.009328 0.018062 0.040545 0.000597 0.009247 0.013513 -0.007457 0.033788 -0.015228 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88.701582 0.658739 0.349589 -1.145961 -0.000000 -0.067069 0.037231 0.076710 -0.000000 -0.000000 0.021169 0.032855 0.156683 -0.047055 -0.009686 0.056741 10.069961 12.576563 0.000000 0.000000 7.777621 1.086706 9.855699 0.000000 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 0.000047 The total net atomic charge of the unit cell is 0.000016 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= 188214 The rms potential error without charges in kcal/mol is= 2.29639 The rms potential error with partial charges in kcal/mol is= 0.70722 The RRMSE value at monopole order= 0.30797 The rms potential error with partial charges and cloud penetration in kcal/mol is= 0.70762 The RRMSE value at monopole order with cloud penetration is= 0.30814 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.41425 The RRMSE value at dipole order= 0.18039 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.40737 The RRMSE value at dipole order with cloud penetration= 0.17740 ****************************************************** 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.