216 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 9.566700 0.000000 0.000000 }, { 0.000000 16.408100 0.000000 }, { 0.000000 0.000000 16.446900 }] Cd 0.244621 7.049576 1.986621 0.908483 Cd 6.547736 12.304106 13.997134 0.864064 Cd 4.538729 9.358524 10.210071 0.908483 Cd 7.802314 4.103994 5.773684 0.864064 Cd 9.322079 15.253626 6.236829 0.908483 Cd 3.018964 4.100056 10.673216 0.864064 Cd 5.027971 1.154474 14.460279 0.908483 Cd 1.764386 12.308044 2.449766 0.864064 H 4.541312 11.523409 1.541075 0.248603 H 7.818864 6.056230 0.009868 0.257727 H 4.152904 9.447784 0.871686 0.081101 H 2.472992 11.411834 16.104804 0.154663 H 2.820263 10.053243 15.409101 0.150374 H 4.488696 11.313385 3.814036 0.118371 H 3.642043 10.012223 3.601871 0.121436 H 6.732087 6.825770 2.455522 0.096181 H 4.761347 7.941520 2.855182 0.136197 H 6.869847 11.328152 3.103530 0.135897 H 8.772664 10.135283 2.738409 0.102754 H 8.802321 4.080694 15.986387 0.084924 H 7.882961 3.030576 1.286148 0.155884 H 7.038221 4.338302 1.149638 0.149432 H 0.646709 6.438538 15.285749 0.114208 H 8.990785 5.736272 14.596624 0.110459 H 9.467206 10.827705 14.451891 0.088472 H 0.818910 8.816072 14.981481 0.128916 H 6.788530 7.137524 14.512745 0.144583 H 5.966751 9.222993 13.988088 0.095884 H 0.242038 4.884691 9.764525 0.248603 H 6.531186 10.351870 8.233318 0.257727 H 0.630446 6.960316 9.095136 0.081101 H 2.310358 4.996266 7.881354 0.154663 H 1.963087 6.354857 7.185651 0.150374 H 0.294654 5.094715 12.037486 0.118371 H 1.141307 6.395877 11.825321 0.121436 H 7.617963 9.582330 10.678972 0.096181 H 0.022003 8.466580 11.078632 0.136197 H 7.480203 5.079948 11.326980 0.135897 H 5.577386 6.272817 10.961859 0.102754 H 5.547729 12.327406 7.762937 0.084924 H 6.467089 13.377524 9.509598 0.155884 H 7.311829 12.069798 9.373088 0.149432 H 4.136641 9.969562 7.062299 0.114208 H 5.359265 10.671828 6.373174 0.110459 H 4.882844 5.580395 6.228441 0.088472 H 3.964440 7.592028 6.758031 0.128916 H 7.561520 9.270576 6.289295 0.144583 H 8.383299 7.185107 5.764638 0.095883 H 5.025388 3.319359 6.682375 0.248603 H 1.747836 14.260280 8.213582 0.257727 H 5.413796 1.243734 7.351764 0.081101 H 7.093708 3.207784 8.565546 0.154663 H 6.746437 1.849193 9.261249 0.150374 H 5.078004 3.109335 4.409414 0.118371 H 5.924657 1.808173 4.621579 0.121436 H 2.834613 15.029820 5.767928 0.096181 H 4.805353 16.145570 5.368268 0.136197 H 2.696853 3.124102 5.119920 0.135897 H 0.794036 1.931233 5.485041 0.102754 H 0.764379 12.284744 8.683963 0.084924 H 1.683739 11.234626 6.937302 0.155884 H 2.528479 12.542352 7.073812 0.149432 H 8.919991 14.642588 9.384601 0.114208 H 0.575915 13.940322 10.073726 0.110459 H 0.099494 2.623655 10.218459 0.088472 H 8.747790 0.612022 9.688869 0.128916 H 2.778170 15.341574 10.157605 0.144583 H 3.599949 1.018943 10.682262 0.095883 H 9.324662 13.088741 14.905825 0.248603 H 3.035514 2.147820 -0.009868 0.257727 H 8.936254 15.164366 15.575214 0.081101 H 7.256342 13.200316 0.342096 0.154663 H 7.603613 14.558907 1.037799 0.150374 H 9.272046 13.298765 12.632864 0.118372 H 8.425393 14.599927 12.845029 0.121436 H 1.948737 1.378280 13.991378 0.096181 H -0.022003 0.262530 13.591718 0.136197 H 2.086497 13.283998 13.343370 0.135897 H 3.989314 14.476867 13.708491 0.102754 H 4.018971 4.123356 0.460513 0.084924 H 3.099611 5.173474 15.160752 0.155884 H 2.254871 3.865748 15.297262 0.149432 H 5.430059 1.765512 1.161151 0.114208 H 4.207435 2.467778 1.850276 0.110459 H 4.683856 13.784445 1.995009 0.088472 H 5.602260 15.796078 1.465419 0.128916 H 2.005180 1.066527 1.934155 0.144583 H 1.183401 15.389157 2.458812 0.095883 C 2.141027 9.380511 1.399631 0.569966 C 3.420095 10.094263 0.940763 0.014318 C 3.161794 10.735820 16.007768 -0.381004 C 4.363372 11.365891 15.379496 0.645420 C 4.312668 10.586506 3.198922 -0.148239 C 6.757917 7.747905 2.575585 0.095935 C 5.563036 8.410792 2.815709 -0.198862 C 5.582169 9.792354 2.998270 0.154866 C 6.813404 10.409299 2.967021 -0.180780 C 7.956624 9.688983 2.736764 0.104395 C 0.788296 4.230008 0.876620 0.571295 C 8.935298 4.549966 0.389792 0.009484 C 7.912618 3.993732 1.389763 -0.392453 C 8.153698 4.302204 2.843669 0.661998 C 9.244302 6.399159 15.257789 -0.129964 C 8.913294 10.081137 14.483140 0.083837 C 9.474860 8.870219 14.802210 -0.196814 C 8.698044 7.739701 14.856485 0.169756 C 7.351052 7.877529 14.525902 -0.187367 C 6.866021 9.142593 14.213411 0.093317 C 2.642323 7.027589 9.623081 0.569966 C 1.363255 6.313837 9.164213 0.014318 C 1.621556 5.672280 7.784318 -0.381004 C 0.419978 5.042209 7.156046 0.645420 C 0.470682 5.821594 11.422372 -0.148239 C 7.592133 8.660195 10.799035 0.095935 C 8.787014 7.997308 11.039159 -0.198862 C 8.767881 6.615746 11.221720 0.154866 C 7.536646 5.998801 11.190471 -0.180780 C 6.393426 6.719117 10.960214 0.104395 C 3.995054 12.178092 9.100070 0.571295 C 5.414752 11.858134 8.613242 0.009484 C 6.437432 12.414368 9.613213 -0.392453 C 6.196352 12.105896 11.067119 0.661998 C 5.105748 10.008941 7.034339 -0.129964 C 5.436756 6.326963 6.259690 0.083836 C 4.875190 7.537881 6.578760 -0.196814 C 5.652006 8.668399 6.633035 0.169756 C 6.998998 8.530571 6.302452 -0.187367 C 7.484029 7.265507 5.989961 0.093317 C 7.425673 1.176461 6.823819 0.569966 C 6.146605 1.890213 7.282687 0.014318 C 6.404906 2.531770 8.662582 -0.381004 C 5.203328 3.161841 9.290854 0.645420 C 5.254032 2.382456 5.024528 -0.148239 C 2.808783 15.951955 5.647865 0.095935 C 4.003664 0.206742 5.407741 -0.198862 C 3.984531 1.588304 5.225180 0.154866 C 2.753296 2.205249 5.256429 -0.180780 C 1.610076 1.484933 5.486686 0.104395 C 8.778404 12.434058 7.346830 0.571295 C 0.631402 12.754016 7.833658 0.009484 C 1.654082 12.197782 6.833687 -0.392453 C 1.413002 12.506254 5.379781 0.661998 C 0.322398 14.603209 9.412561 -0.129963 C 0.653406 1.877087 10.187210 0.083836 C 0.091840 0.666169 9.868140 -0.196814 C 0.868656 15.943751 9.813865 0.169756 C 2.215648 16.081579 10.144448 -0.187367 C 2.700679 0.938543 10.456939 0.093317 C 6.924377 15.231639 15.047269 0.569966 C 8.203445 14.517887 15.506137 0.014319 C 7.945144 13.876330 0.439132 -0.381004 C 9.146722 13.246259 1.067404 0.645420 C 9.096018 14.025644 13.247978 -0.148239 C 1.974567 0.456145 13.871315 0.095935 C 0.779686 16.201358 13.631191 -0.198862 C 0.798819 14.819796 13.448630 0.154866 C 2.030054 14.202851 13.479879 -0.180781 C 3.173274 14.923167 13.710136 0.104395 C 5.571646 3.974042 15.570280 0.571295 C 4.151948 3.654084 16.057108 0.009484 C 3.129268 4.210318 15.057137 -0.392453 C 3.370348 3.901846 13.603231 0.661998 C 4.460952 1.804891 1.189111 -0.129964 C 4.129944 14.531013 1.963760 0.083836 C 4.691510 15.741931 1.644690 -0.196814 C 3.914694 0.464349 1.590415 0.169756 C 2.567702 0.326521 1.920998 -0.187367 C 2.082671 15.469557 2.233489 0.093317 N 3.770236 11.147663 1.924287 -0.357617 N 7.945144 8.363209 2.506508 -0.244985 N 8.729614 5.993879 0.138154 -0.380468 N 7.611267 10.243577 14.216700 -0.237766 N 1.013114 5.260437 10.147737 -0.357617 N 6.404906 8.044891 10.729958 -0.244985 N 5.620436 10.414221 8.361604 -0.380468 N 6.738783 6.164523 5.993250 -0.237767 N 5.796464 2.943613 6.299163 -0.357617 N 1.621556 0.159159 5.716942 -0.244985 N 0.837086 14.197929 8.085296 -0.380468 N 1.955433 2.039527 10.453650 -0.237766 N 8.553586 13.464487 14.522613 -0.357617 N 3.161794 16.248941 13.940392 -0.244985 N 3.946264 2.210171 16.308746 -0.380468 N 2.827917 14.368573 2.230200 -0.237767 O 1.280024 10.034045 2.034482 -0.546581 O 2.009964 8.153185 1.100298 -0.546306 O 4.407379 11.441860 14.108973 -0.576568 O 5.310475 11.799065 16.081943 -0.595060 O 1.501015 5.190867 1.301114 -0.576860 O 1.138437 3.028935 0.810832 -0.591312 O 8.612900 5.411884 3.199415 -0.588266 O 7.776770 3.409111 3.672757 -0.565926 O 3.503326 6.374055 10.257932 -0.546581 O 2.773386 8.254915 9.323748 -0.546306 O 0.375971 4.966240 5.885523 -0.576568 O 9.039575 4.609035 7.858493 -0.595060 O 3.282335 11.217233 9.524564 -0.576860 O 3.644913 13.379165 9.034282 -0.591312 O 5.737150 10.996216 11.422865 -0.588266 O 6.573280 12.998989 11.896207 -0.565927 O 8.286676 1.829995 6.188968 -0.546581 O 7.556736 16.357235 7.123152 -0.546306 O 5.159321 3.237810 10.561377 -0.576568 O 4.256225 3.595015 8.588407 -0.595060 O 8.065685 13.394917 6.922336 -0.576860 O 8.428263 11.232985 7.412618 -0.591312 O 0.953800 13.615934 5.024035 -0.588266 O 1.789930 11.613161 4.550693 -0.565927 O 6.063374 14.578105 14.412418 -0.546581 O 6.793314 0.050865 15.346602 -0.546306 O 9.190729 13.170290 2.337927 -0.576568 O 0.527125 12.813085 0.364957 -0.595060 O 6.284365 3.013183 15.145786 -0.576860 O 5.921787 5.175115 15.636068 -0.591312 O 3.829550 2.792166 13.247485 -0.588266 O 2.993420 4.794939 12.774143 -0.565927 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 Cd 0.244621 7.049576 1.986621 0.908483 140.715496 0.37797734E+04 0.13891404E+06 20.403263 18.965238 1.068976 2.047337 0.997080 77.254578 204.339693 0.467029 0.356847 -1.214965 0.130096 -0.051873 0.085035 0.163850 0.025922 0.020867 -0.073598 0.012115 0.338982 -0.107008 -0.033379 0.140386 21.608732 21.391296 2.232007 -3.333296 26.323994 1.024272 17.110904 0.000001 2 Cd 6.547736 12.304106 13.997134 0.864064 165.202378 0.46839006E+04 0.18082918E+06 22.939196 21.339007 0.999769 2.018422 0.997192 78.792211 210.561652 0.435184 0.364563 -1.213798 -0.113388 0.058952 -0.040509 0.134065 0.015721 -0.018980 -0.009788 -0.006262 0.146360 -0.041336 -0.014212 0.055548 24.584806 22.730213 2.075338 -2.159954 27.415455 0.352128 23.608749 0.000003 3 Cd 4.538729 9.358524 10.210071 0.908483 140.715511 0.37797739E+04 0.13891407E+06 20.403265 18.965240 1.068975 2.047337 0.997080 77.254581 204.339707 0.467029 0.356847 -1.214965 -0.130096 0.051873 0.085035 0.163850 0.025922 -0.020867 0.073598 0.012115 0.338982 -0.107008 -0.033379 0.140386 21.608733 21.391298 2.232007 3.333297 26.323997 -1.024272 17.110906 0.000001 4 Cd 7.802314 4.103994 5.773684 0.864064 165.202370 0.46839004E+04 0.18082917E+06 22.939196 21.339008 0.999769 2.018421 0.997192 78.792210 210.561652 0.435184 0.364563 -1.213798 0.113388 -0.058952 -0.040509 0.134065 0.015721 0.018980 0.009788 -0.006262 0.146360 -0.041336 -0.014212 0.055548 24.584806 22.730213 2.075338 2.159954 27.415454 -0.352129 23.608750 0.000003 5 Cd 9.322079 15.253626 6.236829 0.908483 140.715491 0.37797732E+04 0.13891404E+06 20.403263 18.965238 1.068976 2.047337 0.997080 77.254576 204.339688 0.467029 0.356847 -1.214965 -0.130096 -0.051873 -0.085035 0.163850 -0.025922 0.020867 0.073598 0.012115 0.338982 -0.107008 -0.033379 0.140386 21.608731 21.391295 -2.232007 -3.333296 26.323994 -1.024273 17.110904 0.000000 6 Cd 3.018964 4.100056 10.673216 0.864064 165.202360 0.46839000E+04 0.18082915E+06 22.939195 21.339006 0.999769 2.018421 0.997192 78.792205 210.561635 0.435184 0.364563 -1.213798 0.113388 0.058952 0.040509 0.134065 -0.015721 -0.018980 0.009788 -0.006262 0.146360 -0.041336 -0.014212 0.055548 24.584804 22.730212 -2.075338 -2.159954 27.415451 -0.352128 23.608749 0.000003 7 Cd 5.027971 1.154474 14.460279 0.908483 140.715514 0.37797739E+04 0.13891407E+06 20.403265 18.965240 1.068975 2.047337 0.997080 77.254579 204.339704 0.467029 0.356847 -1.214965 0.130096 0.051873 -0.085035 0.163850 -0.025922 -0.020867 -0.073598 0.012115 0.338982 -0.107008 -0.033379 0.140386 21.608734 21.391298 -2.232008 3.333297 26.323998 1.024273 17.110906 0.000000 8 Cd 1.764386 12.308044 2.449766 0.864064 165.202372 0.46839005E+04 0.18082917E+06 22.939195 21.339007 0.999769 2.018421 0.997192 78.792208 210.561643 0.435184 0.364563 -1.213798 -0.113388 -0.058952 0.040509 0.134065 -0.015721 0.018980 -0.009788 -0.006262 0.146360 -0.041336 -0.014212 0.055548 24.584805 22.730212 -2.075338 2.159954 27.415454 0.352129 23.608749 0.000003 9 H 4.541312 11.523409 1.541075 0.248603 0.711488 0.51494629E+01 0.46695124E+02 1.471136 1.448285 -1.512608 2.218535 0.993432 3.422570 10.181559 0.442201 1.527486 -0.657711 0.030578 0.007995 -0.006988 0.032369 0.012992 0.012413 0.003921 0.003256 0.006836 -0.016285 -0.003935 0.020221 1.485871 1.474488 0.182778 -0.115452 1.466590 -0.143460 1.516534 0.000000 10 H 7.818864 6.056230 0.009868 0.257727 0.667562 0.48081813E+01 0.43027988E+02 1.437378 1.422547 -1.442038 2.264678 0.995034 3.337026 9.989047 0.433663 1.578278 -0.649797 -0.033491 -0.000889 -0.009112 0.034720 -0.008822 -0.007659 -0.012047 0.007669 -0.002591 -0.019894 0.009755 0.010139 1.451651 1.657883 -0.035194 -0.013363 1.372126 -0.105935 1.324944 0.000001 11 H 4.152904 9.447784 0.871686 0.081101 1.185157 0.98169094E+01 0.10183771E+03 1.871938 1.845394 -1.164699 2.308608 0.994186 3.941990 11.492219 0.453876 1.300873 -0.703233 0.032210 -0.026310 -0.010242 0.042832 -0.006092 -0.003657 0.007522 -0.004268 0.012512 -0.008781 -0.003784 0.012566 1.882672 2.114876 -0.398696 0.070244 1.873963 -0.028928 1.659178 0.000002 12 H 2.472992 11.411834 16.104804 0.154663 0.903049 0.67752255E+01 0.65000574E+02 1.655917 1.606814 -1.214315 2.315992 0.994779 3.657127 10.752514 0.446760 1.429021 -0.676980 -0.017092 0.017969 0.002475 0.024923 -0.003114 0.002912 -0.003635 -0.003997 -0.009333 -0.005310 -0.001981 0.007291 1.680441 1.884186 -0.391318 -0.064162 1.729687 0.037681 1.427451 0.000000 13 H 2.820263 10.053243 15.409101 0.150374 0.994307 0.75487470E+01 0.73192238E+02 1.672503 1.626127 -0.843850 2.491827 0.998774 3.351725 9.388812 0.480895 1.313607 -0.702846 -0.004790 -0.019336 -0.015616 0.025312 -0.000540 0.003871 0.005938 -0.008783 -0.000894 -0.007870 -0.000906 0.008776 1.685604 1.632978 0.270090 0.166489 1.742618 0.290926 1.681217 0.000000 14 H 4.488696 11.313385 3.814036 0.118371 1.104106 0.85010701E+01 0.84676213E+02 1.775348 1.710859 -0.874479 2.464772 0.997972 3.483425 9.801019 0.476247 1.291178 -0.707835 0.006092 0.026192 0.020610 0.033881 0.003668 0.004189 0.004952 -0.016312 0.009957 -0.011328 -0.000173 0.011501 1.802958 1.536597 -0.015343 0.072966 1.896985 0.398368 1.975292 0.000001 15 H 3.642043 10.012223 3.601871 0.121436 1.115147 0.89413032E+01 0.90744732E+02 1.825709 1.785045 -1.055181 2.384772 0.995779 3.644767 10.559910 0.451603 1.336376 -0.697502 -0.026294 -0.021244 0.012749 0.036128 0.007917 -0.000560 -0.008916 -0.003068 0.002232 -0.011369 -0.001266 0.012636 1.840312 2.012215 0.183924 -0.226947 1.713630 -0.150887 1.795091 -0.000000 16 H 6.732087 6.825770 2.455522 0.096181 1.070337 0.76148375E+01 0.74249856E+02 1.764029 1.639090 -0.946306 2.427405 0.997872 3.587608 10.192109 0.474783 1.323050 -0.699173 -0.008085 -0.047585 -0.005306 0.048558 0.010872 -0.004792 0.004914 -0.011808 -0.049447 -0.019434 -0.001268 0.020702 1.820841 1.440981 -0.169293 -0.047134 2.573442 0.187201 1.448101 0.000001 17 H 4.761347 7.941520 2.855182 0.136197 0.978248 0.73168817E+01 0.70125822E+02 1.622038 1.581922 -0.863825 2.485038 0.999327 3.272383 9.001073 0.498286 1.282553 -0.709756 -0.032155 -0.019686 -0.000833 0.037712 0.002555 -0.003843 0.003148 -0.002338 -0.056111 -0.019644 0.007470 0.012174 1.615213 1.929936 0.228759 0.010262 1.563760 -0.031426 1.351942 0.000001 18 H 6.869847 11.328152 3.103530 0.135897 0.968107 0.71024370E+01 0.67540267E+02 1.607651 1.554952 -0.863658 2.483653 0.999515 3.251999 8.898917 0.504537 1.276608 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1.141307 6.395877 11.825321 0.121436 1.115147 0.89413030E+01 0.90744738E+02 1.825710 1.785046 -1.055182 2.384771 0.995779 3.644767 10.559914 0.451603 1.336377 -0.697502 0.026294 0.021244 0.012749 0.036128 0.007917 0.000560 0.008916 -0.003068 0.002232 -0.011369 -0.001266 0.012636 1.840313 2.012216 0.183924 0.226948 1.713631 0.150887 1.795092 -0.000000 36 H 7.617963 9.582330 10.678972 0.096181 1.070337 0.76148327E+01 0.74249800E+02 1.764029 1.639090 -0.946306 2.427405 0.997872 3.587607 10.192107 0.474783 1.323050 -0.699173 0.008085 0.047585 -0.005306 0.048558 0.010872 0.004792 -0.004914 -0.011808 -0.049447 -0.019434 -0.001268 0.020702 1.820841 1.440980 -0.169293 0.047134 2.573442 -0.187201 1.448101 0.000001 37 H 0.022003 8.466580 11.078632 0.136197 0.978249 0.73168850E+01 0.70125854E+02 1.622038 1.581921 -0.863825 2.485038 0.999327 3.272384 9.001073 0.498287 1.282552 -0.709756 0.032155 0.019686 -0.000833 0.037712 0.002555 0.003843 -0.003148 -0.002338 -0.056111 -0.019644 0.007470 0.012174 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0.128916 0.997181 0.72220497E+01 0.69127760E+02 1.647766 1.572089 -1.050310 2.389230 0.997698 3.382182 9.357176 0.498642 1.283291 -0.708256 -0.032756 0.004027 0.007469 0.033837 -0.002232 -0.000767 0.001224 0.003120 -0.043160 -0.014478 0.004498 0.009980 1.666001 2.171149 0.048497 -0.243196 1.456547 -0.008385 1.370308 -0.000000 47 H 7.561520 9.270576 6.289295 0.144583 0.959395 0.69315407E+01 0.66129869E+02 1.644470 1.569401 -1.149980 2.349837 0.996769 3.462723 9.785038 0.481802 1.332506 -0.696740 0.023276 0.026998 0.001059 0.035662 -0.001427 -0.008573 0.001424 0.012601 -0.033452 -0.014054 -0.000871 0.014925 1.669542 1.621862 0.380613 -0.010896 2.006085 0.082703 1.380681 0.000001 48 H 8.383299 7.185107 5.764638 0.095883 1.131471 0.83897937E+01 0.83328685E+02 1.795386 1.695662 -0.963365 2.419585 0.998041 3.538099 9.954513 0.479849 1.285164 -0.708359 0.046536 0.002139 -0.011701 0.048032 0.010708 -0.005044 0.001536 0.011269 -0.044016 -0.016347 -0.003456 0.019803 1.821191 2.379710 -0.234112 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27.180501 70.049620 0.740544 0.349723 -1.150539 -0.015446 -0.005495 -0.005161 0.017188 -0.034140 -0.025643 -0.006019 -0.125688 -0.028918 -0.076996 0.000655 0.076341 9.209936 7.742245 -3.521063 -0.282202 14.328875 1.456262 5.558689 -0.000004 211 O 9.190729 13.170290 2.337927 -0.576568 32.458570 0.51441064E+03 0.12192462E+05 7.942259 6.925000 0.740463 2.284172 0.997908 27.518955 71.100063 0.739203 0.349591 -1.150149 0.024690 -0.019053 -0.004049 0.031449 0.039666 0.046038 -0.029266 -0.051183 0.154291 -0.093393 0.021271 0.072122 8.528844 7.137804 -0.098969 1.875042 5.539713 -0.900072 12.909016 -0.000002 212 O 0.527125 12.813085 0.364957 -0.595060 31.809644 0.56398660E+03 0.13653893E+05 7.785600 7.270785 0.741884 2.289838 0.996744 27.623591 71.707091 0.719769 0.351500 -1.150659 -0.019294 0.000694 0.015280 0.024621 -0.005756 -0.029427 0.016793 0.011092 -0.086126 -0.045659 0.006507 0.039152 7.947833 9.590853 -2.101316 -0.347292 6.198516 0.226997 8.054132 -0.000003 213 O 6.284365 3.013183 15.145786 -0.576860 31.995003 0.54908583E+03 0.13275980E+05 7.914981 7.260255 0.371171 2.158661 0.996338 28.178449 74.401355 0.703696 0.359994 -1.137649 -0.014034 0.017164 0.027257 0.035135 -0.050497 0.052813 0.038046 -0.104070 0.013686 -0.110079 0.034502 0.075577 8.175835 7.974851 -0.721042 -0.428238 10.255020 1.942959 6.297634 -0.000003 214 O 5.921787 5.175115 15.636068 -0.591312 34.314803 0.50796864E+03 0.11975168E+05 8.224509 6.850409 0.860597 2.321244 0.997933 27.462602 70.250230 0.749953 0.346439 -1.155330 0.011727 -0.039761 -0.020700 0.046335 0.045859 0.082678 -0.025376 -0.082630 -0.003799 -0.122292 0.052529 0.069763 9.190680 8.751802 4.650171 0.747431 13.267456 0.276656 5.552783 -0.000001 215 O 3.829550 2.792166 13.247485 -0.588266 37.139721 0.63627850E+03 0.15949267E+05 8.848127 7.890038 0.166307 2.101963 0.993000 28.358775 76.048688 0.665994 0.366895 -1.133133 0.015585 0.016155 0.006282 0.023310 -0.002714 -0.013168 0.005440 -0.007417 -0.227555 -0.077622 0.034302 0.043320 9.350065 6.446275 -1.700196 0.432391 12.280986 0.270586 9.322935 -0.000002 216 O 2.993420 4.794939 12.774143 -0.565927 34.798609 0.49906567E+03 0.11730123E+05 8.355950 6.796728 0.647350 2.264870 0.998155 27.033988 69.373146 0.750737 0.347115 -1.153120 0.028298 -0.016507 -0.014882 0.035983 0.007199 0.024665 -0.057168 0.042049 0.082548 -0.073247 0.006385 0.066862 9.496228 6.231903 -1.916022 2.248975 8.733290 -4.264804 13.523491 -0.000004 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is -0.000039 The total net atomic charge of the unit cell is -0.000001 Accuracy of reproducing the electrostatic potential in the unit cell: The inner radius (bohr) = 5.0000 The outer radius (bohr) = 12.0000 Valid grid points have density less than (e/(bohr^3)) = 0.0001 The number of valid grid points were= 4588 The rms potential error without charges in kcal/mol is= 4.58036 The rms potential error with partial charges in kcal/mol is= 0.57143 The RRMSE value at monopole order= 0.12476 The rms potential error with partial charges and cloud penetration in kcal/mol is= 0.54757 The RRMSE value at monopole order with cloud penetration is= 0.11955 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.57954 The RRMSE value at dipole order= 0.12653 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.57536 The RRMSE value at dipole order with cloud penetration= 0.12561 ****************************************************** 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.