100 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 10.970900 0.000000 0.000000 }, { 2.967256 10.562009 0.000000 }, { 5.392520 4.086326 17.585324 }] Tm 9.721399 8.335337 10.645628 2.107153 Tm 11.372952 9.586846 15.732358 2.107153 Tm 9.609277 6.312998 6.939696 2.107153 Tm 7.957724 5.061489 1.852966 2.107154 H 11.956509 11.193605 9.926915 0.112106 H 9.353504 2.603570 9.008961 0.104046 H 9.636225 4.284309 12.696604 0.127155 H 12.206546 12.656705 13.568836 0.113387 H 14.100407 6.112538 7.123815 0.113579 H 13.853638 8.238357 10.463268 0.122628 H 8.016692 8.208104 16.451071 0.112106 H 16.990597 8.390781 17.369025 0.104046 H 15.296034 8.573180 13.681382 0.127155 H 6.540496 8.363104 12.809150 0.113387 H 6.936014 0.683529 1.668847 0.113579 H 10.348688 5.582387 15.914718 0.122628 H 7.374167 3.454730 7.658409 0.112106 H 9.977172 12.044765 8.576363 0.104046 H 9.694451 10.364026 4.888720 0.127155 H 7.124130 1.991630 4.016488 0.113387 H 5.230269 8.535797 10.461509 0.113579 H 5.477038 6.409978 7.122056 0.122628 H 11.313984 6.440231 1.134253 0.112106 H 2.340079 6.257554 0.216299 0.104046 H 4.034642 6.075155 3.903942 0.127155 H 12.790180 6.285231 4.776174 0.113387 H 12.394662 13.964806 15.916477 0.113579 H 8.981988 9.065948 1.670606 0.122628 C 11.795774 10.356844 12.480304 0.703137 C 12.149112 11.736940 11.801511 -0.027095 C 12.127230 11.916557 10.479095 -0.106007 C 9.358884 2.541138 9.935708 -0.093851 C 9.588093 3.722423 10.683084 -0.052017 C 9.633545 5.057096 10.058805 0.705529 C 9.530325 3.557271 12.126839 -0.092492 C 12.270325 12.789833 12.650882 -0.130674 C 12.254534 7.216140 8.695943 0.704602 C 13.760865 7.243595 8.750457 -0.025273 C 14.509580 6.622124 7.785023 -0.119024 C 14.362640 7.890816 9.772165 -0.106083 C 8.865740 8.136533 13.897682 0.703137 C 7.441515 8.169633 14.576475 -0.027095 C 7.274511 8.239280 15.898891 -0.106007 C 17.049247 8.368716 16.442278 -0.093851 C 15.849996 8.467547 15.694902 -0.052017 C 14.552774 8.784772 16.319181 0.705529 C 16.024617 8.478493 14.251147 -0.092492 C 6.395080 8.337709 13.727104 -0.130674 C 6.372789 2.759091 0.096719 0.704602 C 5.938947 1.316328 0.042205 -0.025273 C 6.334753 0.427431 1.007639 -0.119023 C 10.545608 4.998358 16.605821 -0.106084 C 7.534902 4.291491 5.105020 0.703137 C 7.181564 2.911395 5.783813 -0.027095 C 7.203446 2.731778 7.106229 -0.106007 C 9.971792 12.107197 7.649616 -0.093851 C 9.742583 10.925912 6.902240 -0.052017 C 9.697131 9.591239 7.526519 0.705529 C 9.800351 11.091064 5.458485 -0.092492 C 7.060351 1.858502 4.934442 -0.130674 C 7.076142 7.432195 8.889381 0.704602 C 5.569811 7.404740 8.834867 -0.025273 C 4.821096 8.026211 9.800301 -0.119023 C 4.968036 6.757519 7.813159 -0.106083 C 10.464936 6.511802 3.687642 0.703137 C 11.889161 6.478702 3.008849 -0.027095 C 12.056165 6.409055 1.686433 -0.106007 C 2.281429 6.279619 1.143046 -0.093851 C 3.480680 6.180788 1.890422 -0.052017 C 4.777902 5.863563 1.266143 0.705529 C 3.306059 6.169842 3.334177 -0.092492 C 12.935596 6.310626 3.858220 -0.130674 C 12.957887 11.889244 17.488605 0.704602 C 13.391729 13.332007 17.543119 -0.025273 C 12.995923 14.220904 16.577685 -0.119023 C 8.785068 9.649977 0.979503 -0.106084 O 11.321295 9.563330 11.660828 -0.722159 O 12.003790 10.236803 13.640936 -0.655403 O 9.603697 5.174144 8.848935 -0.727077 O 9.716443 6.036061 10.853662 -0.674268 O 11.726931 7.629394 9.733477 -0.685023 O 11.705865 6.803697 7.716440 -0.696875 O 9.758010 8.378709 14.717158 -0.722159 O 8.925046 7.903802 12.737050 -0.655403 O 14.448161 8.845165 17.529051 -0.727077 O 13.587874 8.969741 15.524324 -0.674268 O 11.510156 7.465128 16.644509 -0.685023 O 6.918257 3.175760 1.076222 -0.696876 O 8.009381 5.085005 5.924496 -0.722159 O 7.326886 4.411532 3.944388 -0.655404 O 9.726979 9.474191 8.736389 -0.727077 O 9.614233 8.612274 6.731662 -0.674268 O 7.603745 7.018941 7.851847 -0.685023 O 7.624811 7.844638 9.868884 -0.696875 O 9.572666 6.269626 2.868166 -0.722159 O 10.405630 6.744533 4.848274 -0.655403 O 4.882515 5.803170 0.056273 -0.727077 O 5.742802 5.678594 2.061000 -0.674268 O 7.820520 7.183207 0.940815 -0.685023 O 12.412419 11.472575 16.509102 -0.696876 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 Tm 9.721399 8.335337 10.645628 2.107153 107.122040 0.18755264E+04 0.56310318E+05 15.009336 11.650771 2.127152 2.472132 0.999772 64.961710 142.187914 0.751664 0.271405 -1.336626 0.008417 0.013521 0.025093 0.029721 -0.074019 -0.016617 -0.054564 0.006962 -0.334607 -0.136058 0.003294 0.132764 18.856540 18.062696 4.119466 -0.334682 16.694789 0.087775 21.812135 -0.000000 2 Tm 11.372952 9.586846 15.732358 2.107153 107.122083 0.18755267E+04 0.56310332E+05 15.009340 11.650772 2.127152 2.472132 0.999772 64.961715 142.187929 0.751664 0.271405 -1.336626 -0.015294 -0.004446 -0.025093 0.029721 -0.061377 -0.057025 -0.001240 -0.083038 -0.334607 -0.136058 0.003294 0.132764 18.856548 18.940155 3.872962 -0.006015 15.817341 -0.345944 21.812147 -0.000000 3 Tm 9.609277 6.312998 6.939696 2.107153 107.122030 0.18755261E+04 0.56310309E+05 15.009335 11.650770 2.127152 2.472132 0.999772 64.961707 142.187905 0.751664 0.271405 -1.336626 -0.008417 -0.013521 -0.025093 0.029721 -0.074019 -0.016617 -0.054564 0.006963 -0.334607 -0.136058 0.003294 0.132764 18.856540 18.062696 4.119466 -0.334681 16.694789 0.087774 21.812134 -0.000000 4 Tm 7.957724 5.061489 1.852966 2.107154 107.122058 0.18755263E+04 0.56310314E+05 15.009337 11.650770 2.127152 2.472132 0.999772 64.961711 142.187914 0.751664 0.271405 -1.336626 0.015294 0.004446 0.025093 0.029721 -0.061377 -0.057025 -0.001240 -0.083039 -0.334607 -0.136058 0.003294 0.132764 18.856544 18.940153 3.872961 -0.006014 15.817338 -0.345946 21.812141 -0.000000 5 H 11.956509 11.193605 9.926915 0.112106 1.149400 0.82418318E+01 0.81699023E+02 1.824762 1.686794 -1.097964 2.358938 0.996360 3.598636 10.197563 0.477289 1.294589 -0.705307 -0.003569 -0.027859 -0.023889 0.036872 -0.001029 0.001161 0.007970 -0.023476 0.039289 -0.018410 0.000365 0.018045 1.901374 1.451500 0.176500 0.173868 2.338718 0.408613 1.913903 0.000001 6 H 9.353504 2.603570 9.008961 0.104046 1.267265 0.95319181E+01 0.97035320E+02 1.879102 1.763062 -1.196006 2.306695 0.995150 3.588481 9.982086 0.492006 1.222886 -0.722433 0.000588 -0.001878 -0.035660 0.035715 0.000017 -0.003450 0.005413 -0.013963 0.027256 -0.012146 -0.000347 0.012493 1.928852 1.490366 0.053971 0.143873 1.705928 -0.176334 2.590260 0.000001 7 H 9.636225 4.284309 12.696604 0.127155 0.994980 0.69903532E+01 0.65901223E+02 1.608655 1.518927 -0.811678 2.505732 0.999713 3.195793 8.575136 0.524936 1.237673 -0.719743 0.005564 0.035125 0.027410 0.044900 0.003465 -0.000302 0.008733 -0.020793 0.026392 -0.015494 -0.000880 0.016374 1.645862 1.257600 0.086949 0.070496 1.955749 0.346814 1.724237 0.000001 8 H 12.206546 12.656705 13.568836 0.113387 1.163703 0.82961822E+01 0.82178021E+02 1.815477 1.672930 -1.239362 2.288742 0.995216 3.626615 10.193885 0.488788 1.265053 -0.711072 0.000877 -0.004681 0.036141 0.036453 -0.000424 -0.000638 0.004585 -0.012817 0.028551 -0.011194 -0.000456 0.011650 1.891423 1.357291 0.046603 0.004015 1.664943 -0.157510 2.652033 0.000001 9 H 14.100407 6.112538 7.123815 0.113579 1.161295 0.84020218E+01 0.82647289E+02 1.761091 1.647385 -0.858284 2.470834 0.999121 3.353717 9.087546 0.514072 1.211261 -0.726173 -0.016297 -0.022784 -0.027421 0.039200 0.002396 -0.001960 0.015912 0.005123 0.014372 -0.017273 0.000713 0.016560 1.804599 1.784782 0.187655 0.321596 1.610461 0.398480 2.018556 0.000002 10 H 13.853638 8.238357 10.463268 0.122628 0.988766 0.68776483E+01 0.64802591E+02 1.619543 1.518176 -0.843513 2.485372 0.999437 3.283307 8.908964 0.517271 1.256712 -0.714491 -0.024404 0.011850 0.032702 0.042490 -0.000796 -0.004651 0.012801 0.006437 0.028698 -0.014911 -0.002463 0.017373 1.671601 1.792132 -0.208397 -0.328194 1.440992 0.304022 1.781679 0.000001 11 H 8.016692 8.208104 16.451071 0.112106 1.149400 0.82418355E+01 0.81699063E+02 1.824762 1.686794 -1.097964 2.358938 0.996360 3.598637 10.197564 0.477289 1.294588 -0.705307 0.027786 -0.004099 0.023889 0.036872 -0.006991 0.007987 -0.001038 0.018970 0.039289 -0.018410 0.000365 0.018045 1.901374 2.365732 -0.080341 0.440409 1.424485 0.056872 1.913904 0.000001 12 H 16.990597 8.390781 17.369025 0.104046 1.267264 0.95319088E+01 0.97035175E+02 1.879099 1.763059 -1.196007 2.306695 0.995150 3.588480 9.982072 0.492008 1.222883 -0.722433 0.001649 -0.001074 0.035660 0.035715 -0.003621 0.004279 -0.004785 0.011938 0.027256 -0.012145 -0.000347 0.012493 1.928848 1.718263 -0.010054 -0.130848 1.478026 0.186202 2.590255 0.000001 13 H 15.296034 8.573180 13.681382 0.127155 0.994978 0.69903408E+01 0.65901080E+02 1.608654 1.518926 -0.811676 2.505732 0.999713 3.195790 8.575127 0.524935 1.237673 -0.719743 -0.035321 0.004143 -0.027410 0.044900 -0.002456 0.008326 -0.002652 0.021359 0.026392 -0.015494 -0.000880 0.016374 1.645861 1.949957 -0.107560 0.352955 1.263389 -0.025933 1.724235 0.000001 14 H 6.540496 8.363104 12.809150 0.113387 1.163703 0.82961810E+01 0.82178004E+02 1.815477 1.672930 -1.239361 2.288742 0.995216 3.626615 10.193884 0.488788 1.265052 -0.711072 0.004269 -0.002110 -0.036141 0.036453 -0.003700 0.004242 -0.001855 0.010500 0.028551 -0.011194 -0.000456 0.011650 1.891422 1.666707 -0.040323 -0.150553 1.355526 0.046466 2.652033 0.000001 15 H 6.936014 0.683529 1.668847 0.113579 1.161294 0.84020154E+01 0.82647201E+02 1.761090 1.647384 -0.858284 2.470834 0.999121 3.353715 9.087536 0.514072 1.211260 -0.726173 0.026342 0.009528 0.027421 0.039200 0.003379 0.014789 -0.006190 -0.001878 0.014372 -0.017273 0.000713 0.016560 1.804598 1.720936 0.205591 0.470609 1.674304 0.201834 2.018554 0.000002 16 H 10.348688 5.582387 15.914718 0.122628 0.988765 0.68776410E+01 0.64802501E+02 1.619542 1.518175 -0.843513 2.485373 0.999437 3.283305 8.908955 0.517271 1.256711 -0.714491 -0.004808 0.026700 -0.032702 0.042490 0.000997 0.011065 -0.007940 -0.006324 0.028698 -0.014911 -0.002463 0.017373 1.671600 1.358150 -0.086475 0.203925 1.874971 -0.398189 1.781678 0.000001 17 H 7.374167 3.454730 7.658409 0.112106 1.149400 0.82418317E+01 0.81699016E+02 1.824761 1.686794 -1.097964 2.358938 0.996360 3.598636 10.197560 0.477289 1.294588 -0.705307 0.003569 0.027859 0.023889 0.036872 -0.001029 0.001161 0.007970 -0.023476 0.039289 -0.018410 0.000365 0.018045 1.901373 1.451500 0.176500 0.173868 2.338717 0.408612 1.913903 0.000001 18 H 9.977172 12.044765 8.576363 0.104046 1.267263 0.95319010E+01 0.97035096E+02 1.879100 1.763060 -1.196004 2.306696 0.995150 3.588478 9.982073 0.492007 1.222885 -0.722433 -0.000588 0.001878 0.035660 0.035715 0.000017 -0.003450 0.005413 -0.013963 0.027256 -0.012145 -0.000347 0.012493 1.928849 1.490364 0.053971 0.143873 1.705926 -0.176333 2.590257 0.000001 19 H 9.694451 10.364026 4.888720 0.127155 0.994979 0.69903471E+01 0.65901151E+02 1.608655 1.518926 -0.811678 2.505732 0.999713 3.195792 8.575132 0.524936 1.237673 -0.719743 -0.005564 -0.035125 -0.027410 0.044900 0.003465 -0.000302 0.008733 -0.020793 0.026392 -0.015494 -0.000880 0.016374 1.645861 1.257599 0.086949 0.070496 1.955748 0.346814 1.724236 0.000001 20 H 7.124130 1.991630 4.016488 0.113387 1.163704 0.82961861E+01 0.82178064E+02 1.815477 1.672930 -1.239363 2.288741 0.995216 3.626616 10.193886 0.488788 1.265052 -0.711072 -0.000877 0.004680 -0.036141 0.036453 -0.000424 -0.000638 0.004585 -0.012818 0.028551 -0.011194 -0.000456 0.011650 1.891422 1.357291 0.046603 0.004015 1.664943 -0.157510 2.652033 0.000001 21 H 5.230269 8.535797 10.461509 0.113579 1.161294 0.84020138E+01 0.82647192E+02 1.761090 1.647385 -0.858283 2.470834 0.999121 3.353715 9.087540 0.514072 1.211261 -0.726173 0.016297 0.022784 0.027421 0.039200 0.002396 -0.001960 0.015912 0.005123 0.014372 -0.017273 0.000713 0.016560 1.804599 1.784782 0.187655 0.321596 1.610460 0.398480 2.018555 0.000001 22 H 5.477038 6.409978 7.122056 0.122628 0.988766 0.68776482E+01 0.64802584E+02 1.619543 1.518176 -0.843513 2.485373 0.999437 3.283307 8.908961 0.517271 1.256711 -0.714492 0.024404 -0.011850 -0.032702 0.042490 -0.000796 -0.004651 0.012801 0.006437 0.028698 -0.014911 -0.002463 0.017373 1.671600 1.792131 -0.208397 -0.328194 1.440991 0.304022 1.781679 0.000001 23 H 11.313984 6.440231 1.134253 0.112106 1.149401 0.82418437E+01 0.81699165E+02 1.824763 1.686795 -1.097965 2.358937 0.996360 3.598639 10.197571 0.477289 1.294588 -0.705307 -0.027786 0.004099 -0.023889 0.036872 -0.006991 0.007987 -0.001038 0.018970 0.039289 -0.018410 0.000365 0.018045 1.901375 2.365733 -0.080341 0.440409 1.424486 0.056872 1.913904 0.000001 24 H 2.340079 6.257554 0.216299 0.104046 1.267266 0.95319262E+01 0.97035411E+02 1.879102 1.763061 -1.196007 2.306695 0.995150 3.588483 9.982088 0.492007 1.222884 -0.722433 -0.001649 0.001074 -0.035660 0.035715 -0.003621 0.004279 -0.004785 0.011938 0.027256 -0.012145 -0.000347 0.012493 1.928851 1.718266 -0.010054 -0.130849 1.478028 0.186203 2.590260 0.000001 25 H 4.034642 6.075155 3.903942 0.127155 0.994978 0.69903422E+01 0.65901099E+02 1.608655 1.518926 -0.811677 2.505732 0.999713 3.195791 8.575131 0.524935 1.237673 -0.719743 0.035321 -0.004143 0.027410 0.044900 -0.002456 0.008326 -0.002652 0.021359 0.026392 -0.015494 -0.000880 0.016374 1.645861 1.949957 -0.107560 0.352955 1.263389 -0.025933 1.724236 0.000002 26 H 12.790180 6.285231 4.776174 0.113387 1.163703 0.82961793E+01 0.82177986E+02 1.815477 1.672930 -1.239362 2.288742 0.995216 3.626615 10.193885 0.488788 1.265053 -0.711072 -0.004269 0.002110 0.036141 0.036453 -0.003700 0.004242 -0.001855 0.010500 0.028551 -0.011194 -0.000456 0.011650 1.891422 1.666707 -0.040323 -0.150553 1.355526 0.046466 2.652033 0.000001 27 H 12.394662 13.964806 15.916477 0.113579 1.161295 0.84020206E+01 0.82647261E+02 1.761090 1.647384 -0.858284 2.470834 0.999121 3.353716 9.087538 0.514072 1.211260 -0.726173 -0.026342 -0.009528 -0.027421 0.039200 0.003379 0.014789 -0.006190 -0.001878 0.014372 -0.017273 0.000713 0.016560 1.804598 1.720937 0.205591 0.470609 1.674304 0.201834 2.018554 0.000002 28 H 8.981988 9.065948 1.670606 0.122628 0.988765 0.68776404E+01 0.64802498E+02 1.619542 1.518175 -0.843513 2.485373 0.999437 3.283305 8.908957 0.517271 1.256712 -0.714491 0.004808 -0.026700 0.032702 0.042490 0.000997 0.011065 -0.007940 -0.006324 0.028698 -0.014911 -0.002463 0.017373 1.671600 1.358150 -0.086475 0.203925 1.874971 -0.398189 1.781678 0.000001 29 C 11.795774 10.356844 12.480304 0.703137 23.340634 0.21038013E+03 0.41956992E+04 7.604102 5.241215 -0.255968 1.998496 0.998268 21.131743 59.136190 0.627214 0.489655 -1.004794 0.014013 -0.094527 0.026236 0.099097 -0.080320 -0.024002 0.032782 0.115753 -0.165924 -0.085326 -0.048362 0.133688 9.429291 5.194369 1.848563 1.560679 10.233137 -0.996031 12.860367 0.000002 30 C 12.149112 11.736940 11.801511 -0.027095 36.387274 0.41739712E+03 0.96394128E+04 9.483948 6.756251 0.105074 2.040913 0.999404 26.913514 74.789045 0.646713 0.410103 -1.076493 0.026443 0.044365 -0.033246 0.061423 -0.008105 0.014336 0.008162 0.025524 -0.033549 -0.023896 -0.000944 0.024841 11.757760 5.022252 1.914801 -0.119045 16.135333 -3.066907 14.115696 0.000001 31 C 12.127230 11.916557 10.479095 -0.106007 33.668877 0.38596565E+03 0.88796329E+04 9.199678 6.659199 -0.090306 1.952580 0.999600 29.034671 84.784699 0.617921 0.430851 -1.046664 0.010838 0.019378 0.015035 0.026815 -0.016718 0.001410 0.026451 0.016327 -0.016593 -0.035604 0.006847 0.028756 11.026010 4.909443 1.497068 0.228723 15.112334 -3.181948 13.056252 0.000001 32 C 9.358884 2.541138 9.935708 -0.093851 33.615621 0.39933194E+03 0.92387916E+04 9.153628 6.741253 -0.020369 1.973119 0.999518 28.994615 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8.785068 9.649977 0.979503 -0.106084 33.984797 0.42371481E+03 0.99016277E+04 9.162083 6.901690 0.084276 1.999525 0.999613 29.051120 83.374167 0.621734 0.421569 -1.060515 -0.011286 0.018445 -0.011176 0.024341 -0.009110 0.002334 -0.027317 -0.019122 0.024822 -0.023409 -0.012095 0.035504 10.776438 7.252086 3.233512 2.638189 16.239955 -0.061370 8.837272 0.000001 77 O 11.321295 9.563330 11.660828 -0.722159 51.940746 0.68133527E+03 0.17383247E+05 10.998953 8.100456 0.221512 2.074449 0.997406 30.407025 82.418936 0.664732 0.361151 -1.136962 0.132942 0.025787 0.030904 0.138902 -0.048816 -0.009898 0.047337 0.084579 0.001672 -0.084049 0.007207 0.076842 13.469293 9.837904 5.020058 3.776706 15.461261 6.469123 15.108715 0.000000 78 O 12.003790 10.236803 13.640936 -0.655403 50.107561 0.59243808E+03 0.14615983E+05 10.830119 7.589838 0.208993 2.095714 0.997419 28.892323 77.354386 0.680876 0.364631 -1.132689 0.084690 0.000951 -0.085030 0.120015 -0.057176 0.010508 0.031872 0.103758 -0.057137 -0.084689 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0.14615984E+05 10.830119 7.589839 0.208992 2.095714 0.997419 28.892321 77.354381 0.680875 0.364631 -1.132689 -0.023821 -0.081277 0.085030 0.120015 -0.021794 0.033526 0.001496 -0.148129 -0.057137 -0.084689 -0.002149 0.086838 13.891816 8.808316 -0.263983 -3.337925 7.496026 3.618665 25.371105 0.000000 85 O 14.448161 8.845165 17.529051 -0.727077 45.480555 0.67686347E+03 0.17303997E+05 10.195190 8.143629 0.110734 2.033160 0.997892 30.844438 84.695852 0.652071 0.367423 -1.127942 0.046460 -0.006579 -0.109254 0.118904 0.054509 -0.003091 0.002553 -0.192347 -0.063909 -0.100063 -0.021155 0.121218 11.938104 10.623845 -0.371738 -4.329388 6.887186 1.583428 18.303282 -0.000000 86 O 13.587874 8.969741 15.524324 -0.674268 42.333552 0.62249312E+03 0.15517434E+05 9.675808 7.731298 0.300526 2.116395 0.997628 29.407759 78.625655 0.682369 0.360082 -1.138534 0.080933 -0.023454 -0.019202 0.086424 0.033362 0.065457 -0.025586 -0.123620 -0.065283 -0.112927 0.030702 0.082224 11.458082 17.772271 -2.114127 3.651983 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29.407762 78.625679 0.682369 0.360082 -1.138534 -0.000690 0.084261 -0.019203 0.086424 -0.003708 -0.006928 0.069938 0.140282 -0.065283 -0.112927 0.030702 0.082224 11.458089 6.434735 1.071006 0.025722 18.065334 3.786140 9.874198 -0.000000 93 O 7.603745 7.018941 7.851847 -0.685023 43.194185 0.64414695E+03 0.16221864E+05 9.831425 7.915050 0.166476 2.070368 0.997203 29.728671 80.322631 0.666863 0.364715 -1.133027 -0.092931 0.026422 0.015879 0.097911 0.001567 -0.017214 -0.026080 -0.193799 0.087889 -0.113634 0.020380 0.093254 11.471893 13.699914 -1.763675 -4.794807 8.299574 3.062751 12.416192 0.000000 94 O 7.624811 7.844638 9.868884 -0.696875 42.507441 0.60976540E+03 0.15172256E+05 9.718509 7.702084 0.259817 2.096893 0.997937 29.757536 80.356369 0.674736 0.364825 -1.131046 -0.084869 -0.042248 -0.035652 0.101285 0.007499 0.022752 -0.057226 -0.163074 0.031907 -0.094601 -0.014908 0.109509 11.396002 14.028297 2.285423 5.143698 7.235289 2.482806 12.924421 0.000000 95 O 9.572666 6.269626 2.868166 -0.722159 51.940753 0.68133541E+03 0.17383252E+05 10.998955 8.100457 0.221512 2.074449 0.997406 30.407027 82.418944 0.664732 0.361151 -1.136962 0.060782 0.121013 0.030904 0.138902 -0.019651 0.042896 -0.022332 -0.123049 0.001672 -0.084049 0.007207 0.076842 13.469295 17.664209 2.821364 7.249488 7.634962 1.886268 15.108715 0.000000 96 O 10.405630 6.744533 4.848274 -0.655403 50.107557 0.59243808E+03 0.14615982E+05 10.830118 7.589838 0.208993 2.095714 0.997419 28.892320 77.354375 0.680876 0.364631 -1.132689 0.023821 0.081277 -0.085030 0.120015 -0.021794 0.033526 0.001496 -0.148129 -0.057137 -0.084689 -0.002149 0.086838 13.891815 8.808316 -0.263983 -3.337926 7.496026 3.618664 25.371102 0.000000 97 O 4.882515 5.803170 0.056273 -0.727077 45.480590 0.67686405E+03 0.17304016E+05 10.195196 8.143633 0.110733 2.033159 0.997892 30.844446 84.695892 0.652070 0.367423 -1.127942 -0.046460 0.006579 0.109254 0.118904 0.054509 -0.003091 0.002553 -0.192347 -0.063909 -0.100063 -0.021155 0.121218 11.938113 10.623853 -0.371738 -4.329393 6.887190 1.583430 18.303296 -0.000000 98 O 5.742802 5.678594 2.061000 -0.674268 42.333576 0.62249350E+03 0.15517446E+05 9.675813 7.731301 0.300526 2.116394 0.997628 29.407763 78.625678 0.682369 0.360082 -1.138534 -0.080933 0.023454 0.019202 0.086424 0.033362 0.065457 -0.025586 -0.123620 -0.065283 -0.112927 0.030702 0.082224 11.458089 17.772283 -2.114129 3.651985 6.727787 -0.999260 9.874197 0.000000 99 O 7.820520 7.183207 0.940815 -0.685023 43.194192 0.64414697E+03 0.16221865E+05 9.831427 7.915050 0.166477 2.070368 0.997203 29.728668 80.322619 0.666863 0.364715 -1.133027 -0.000302 0.096614 -0.015879 0.097911 -0.049125 -0.029763 -0.009519 0.167077 0.087889 -0.113634 0.020380 0.093254 11.471896 7.776150 -0.099474 1.651769 14.223349 -5.444477 12.416191 0.000000 100 O 12.412419 11.472575 16.509102 -0.696876 42.507482 0.60976606E+03 0.15172277E+05 9.718516 7.702088 0.259816 2.096892 0.997937 29.757543 80.356396 0.674736 0.364825 -1.131046 0.063628 0.070279 0.035652 0.101285 -0.036060 -0.048939 0.037382 0.147027 0.031907 -0.094600 -0.014908 0.109508 11.396013 8.922404 3.719868 3.781469 12.341210 4.280483 12.924425 0.000000 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 0.000107 The total net atomic charge of the unit cell is 0.000003 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= 157646 The rms potential error without charges in kcal/mol is= 6.00306 The rms potential error with partial charges in kcal/mol is= 1.93206 The RRMSE value at monopole order= 0.32185 The rms potential error with partial charges and cloud penetration in kcal/mol is= 1.92619 The RRMSE value at monopole order with cloud penetration is= 0.32087 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.55425 The RRMSE value at dipole order= 0.09233 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.53791 The RRMSE value at dipole order with cloud penetration= 0.08961 ****************************************************** 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.