76 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 10.866200 0.000000 0.000000 }, { 4.682042 9.805753 0.000000 }, { 4.878795 3.076892 18.765541 }] Tm 9.050848 1.194989 1.558853 2.011664 Tm 13.009431 3.691534 7.823917 2.011662 Tm 11.376189 11.687656 17.206688 2.011663 Tm 7.417606 9.191111 10.941624 2.011662 H 4.228759 1.063347 0.600497 0.138900 H 12.230461 2.048694 3.237056 0.129233 H 5.230203 2.572101 4.186592 0.136477 H 15.205973 7.986306 8.782273 0.138900 H 10.869004 1.190069 6.145715 0.129233 H 13.412957 7.732688 5.196178 0.136478 H 16.198278 11.819298 18.165044 0.138900 H 8.196576 10.833951 15.528485 0.129232 H 15.196834 10.310544 14.578949 0.136477 H 5.221064 4.896339 9.983268 0.138900 H 9.558033 11.692576 12.619826 0.129233 H 7.014080 5.149957 13.569363 0.136477 C 6.409276 1.624395 2.024802 0.606268 C 4.938896 1.788065 2.353199 -0.016860 C 3.980966 1.389519 1.435564 -0.097831 C 2.638585 1.487261 1.786480 -0.046495 C 2.266744 1.983278 3.017499 -0.104352 C 3.252949 2.392802 3.948270 -0.011745 C 4.571028 2.294810 3.589848 -0.097515 C 2.824514 2.875056 5.310648 0.598046 C 1.563702 1.030033 0.821931 0.677612 C 13.760135 6.260334 7.357969 0.606268 C 14.245997 7.657740 7.029572 -0.016860 C 15.018402 8.350458 7.947207 -0.097830 C 15.508606 9.603950 7.596291 -0.046495 C 15.221215 10.153226 6.365272 -0.104352 C 14.426720 9.439723 5.434501 -0.011745 C 13.947213 8.208055 5.792923 -0.097514 C 14.176134 10.034141 4.072122 0.598046 C 16.384359 10.376923 8.560840 0.677612 C 14.017761 11.258250 16.740739 0.606268 C 15.488141 11.094580 16.412342 -0.016860 C 16.446071 11.493126 17.329977 -0.097831 C 17.788452 11.395384 16.979061 -0.046495 C 18.160293 10.899367 15.748042 -0.104352 C 17.174088 10.489843 14.817271 -0.011745 C 15.856009 10.587835 15.175693 -0.097514 C 17.602523 10.007589 13.454893 0.598046 C 18.863335 11.852612 17.943610 0.677612 C 6.666902 6.622311 11.407572 0.606268 C 6.181040 5.224905 11.735969 -0.016860 C 5.408635 4.532187 10.818334 -0.097830 C 4.918431 3.278695 11.169250 -0.046495 C 5.205822 2.729419 12.400269 -0.104352 C 6.000317 3.442922 13.331040 -0.011745 C 6.479824 4.674590 12.972618 -0.097515 C 6.250903 2.848504 14.693419 0.598046 C 4.042678 2.505722 10.204701 0.677612 O 6.738931 1.053803 0.990821 -0.645503 O 7.268860 2.113053 2.792313 -0.670068 O 3.713691 3.057548 6.196382 -0.615862 O 12.491920 3.034571 5.565859 -0.609183 O 11.264002 0.985516 1.244155 -0.723889 O 6.793418 3.815639 18.408996 -0.658896 O 14.133000 5.716993 8.391950 -0.645502 O 12.948787 5.695192 6.590458 -0.670067 O 13.628323 9.310372 3.186389 -0.615862 O 9.866682 1.378922 3.816911 -0.609184 O 12.244853 1.604106 8.138615 -0.723889 O 16.496013 9.934739 9.739316 -0.658896 O 13.688106 11.828842 17.774720 -0.645502 O 13.158177 10.769592 15.973228 -0.670068 O 16.713346 9.825097 12.569159 -0.615862 O 7.935117 9.848074 13.199682 -0.609183 O 9.163035 11.897129 17.521386 -0.723889 O 13.633619 9.067006 0.356545 -0.658896 O 6.294037 7.165652 10.373591 -0.645503 O 7.478250 7.187453 12.175083 -0.670067 O 6.798714 3.572273 15.579152 -0.615862 O 10.560355 11.503723 14.948630 -0.609184 O 8.182184 11.278539 10.626926 -0.723889 O 3.931024 2.947906 9.026225 -0.658896 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 9.050848 1.194989 1.558853 2.011664 87.762297 0.17523814E+04 0.52094373E+05 13.370046 11.417975 2.170118 2.468565 0.999941 67.026416 149.393339 0.738521 0.278985 -1.318099 0.025604 0.000293 -0.009727 0.027391 0.075551 0.001334 -0.084395 -0.250961 -0.149303 -0.131135 -0.066864 0.197999 16.028090 23.814469 -2.429274 -1.275642 9.877212 0.555597 14.392590 0.000003 2 Tm 13.009431 3.691534 7.823917 2.011662 87.762639 0.17523898E+04 0.52094686E+05 13.370086 11.418007 2.170115 2.468564 0.999941 67.026473 149.393585 0.738520 0.278985 -1.318099 -0.011295 -0.022980 0.009729 0.027392 -0.050082 -0.075587 0.037571 0.275280 -0.149306 -0.131135 -0.066865 0.198000 16.028140 10.575661 3.892005 -0.048274 23.116120 -1.390547 14.392639 0.000002 3 Tm 11.376189 11.687656 17.206688 2.011663 87.762326 0.17523822E+04 0.52094401E+05 13.370050 11.417978 2.170118 2.468565 0.999941 67.026420 149.393361 0.738521 0.278985 -1.318099 -0.025604 -0.000293 0.009727 0.027391 0.075551 0.001334 -0.084395 -0.250962 -0.149304 -0.131135 -0.066864 0.197999 16.028094 23.814470 -2.429275 -1.275641 9.877215 0.555597 14.392598 0.000002 4 Tm 7.417606 9.191111 10.941624 2.011662 87.762636 0.17523897E+04 0.52094682E+05 13.370085 11.418007 2.170115 2.468564 0.999941 67.026473 149.393583 0.738520 0.278985 -1.318099 0.011295 0.022980 -0.009729 0.027392 -0.050082 -0.075587 0.037571 0.275280 -0.149306 -0.131135 -0.066865 0.198000 16.028141 10.575661 3.892006 -0.048274 23.116123 -1.390548 14.392638 0.000002 5 H 4.228759 1.063347 0.600497 0.138900 1.099908 0.78153452E+01 0.76292827E+02 1.758302 1.632994 -1.283609 2.291536 0.994846 3.446678 9.627811 0.490363 1.279536 -0.708821 0.012444 -0.014017 -0.039025 0.043293 -0.001956 -0.005417 0.001116 0.002939 0.033407 -0.008162 -0.004841 0.013003 1.825182 1.719893 -0.098289 -0.183788 1.514671 0.404463 2.240983 0.000001 6 H 12.230461 2.048694 3.237056 0.129233 1.113973 0.80765094E+01 0.79883429E+02 1.797321 1.676547 -1.368724 2.238144 0.993803 3.657421 10.449691 0.474498 1.305086 -0.701878 -0.037437 0.003545 0.012094 0.039501 -0.004815 -0.003952 0.000693 0.004968 -0.009351 -0.005523 -0.002703 0.008226 1.863233 2.458445 0.067455 -0.218483 1.421363 0.089141 1.709892 0.000001 7 H 5.230203 2.572101 4.186592 0.136477 1.095111 0.80140169E+01 0.77886226E+02 1.690853 1.607335 -1.108613 2.374442 0.997088 3.263797 8.784078 0.521317 1.208909 -0.726695 0.029982 0.012568 0.026611 0.042012 0.003483 0.008973 0.005589 0.009037 0.000658 -0.008927 -0.004733 0.013660 1.716775 1.927359 0.116195 0.251642 1.416854 0.224757 1.806112 0.000001 8 H 15.205973 7.986306 8.782273 0.138900 1.099909 0.78153462E+01 0.76292837E+02 1.758301 1.632994 -1.283609 2.291536 0.994846 3.446679 9.627813 0.490364 1.279536 -0.708821 0.007287 -0.017269 0.039025 0.043293 -0.000087 -0.001327 -0.005369 -0.004889 0.033406 -0.008162 -0.004841 0.013003 1.825182 1.476336 0.018004 0.285800 1.758228 -0.340128 2.240983 0.000001 9 H 10.869004 1.190069 6.145715 0.129233 1.113972 0.80764990E+01 0.79883285E+02 1.797318 1.676545 -1.368724 2.238144 0.993803 3.657416 10.449667 0.474499 1.305084 -0.701878 0.012932 0.035311 -0.012094 0.039501 -0.001095 -0.001077 -0.003865 -0.010611 -0.009351 -0.005523 -0.002703 0.008226 1.863231 1.666361 0.445656 -0.013698 2.213441 -0.235569 1.709890 0.000001 10 H 13.412957 7.732688 5.196178 0.136478 1.095112 0.80140304E+01 0.77886390E+02 1.690854 1.607336 -1.108613 2.374442 0.997088 3.263798 8.784083 0.521317 1.208909 -0.726695 -0.024260 -0.021641 -0.026611 0.042012 0.005703 0.008910 0.005689 -0.000263 0.000658 -0.008926 -0.004733 0.013660 1.716776 1.601995 0.271550 0.311250 1.742221 0.130241 1.806114 0.000001 11 H 16.198278 11.819298 18.165044 0.138900 1.099908 0.78153433E+01 0.76292789E+02 1.758300 1.632993 -1.283608 2.291536 0.994846 3.446677 9.627801 0.490364 1.279534 -0.708822 -0.012444 0.014017 0.039025 0.043293 -0.001956 -0.005417 0.001116 0.002939 0.033407 -0.008162 -0.004841 0.013003 1.825181 1.719892 -0.098289 -0.183788 1.514670 0.404462 2.240981 0.000001 12 H 8.196576 10.833951 15.528485 0.129232 1.113973 0.80765045E+01 0.79883364E+02 1.797320 1.676546 -1.368724 2.238144 0.993803 3.657420 10.449685 0.474498 1.305085 -0.701878 0.037437 -0.003545 -0.012094 0.039501 -0.004815 -0.003952 0.000693 0.004968 -0.009351 -0.005523 -0.002703 0.008226 1.863233 2.458444 0.067455 -0.218483 1.421363 0.089141 1.709891 0.000001 13 H 15.196834 10.310544 14.578949 0.136477 1.095113 0.80140379E+01 0.77886493E+02 1.690856 1.607338 -1.108614 2.374441 0.997088 3.263801 8.784097 0.521316 1.208911 -0.726694 -0.029982 -0.012568 -0.026611 0.042012 0.003483 0.008973 0.005589 0.009037 0.000658 -0.008927 -0.004733 0.013660 1.716778 1.927363 0.116195 0.251643 1.416857 0.224758 1.806116 0.000001 14 H 5.221064 4.896339 9.983268 0.138900 1.099908 0.78153402E+01 0.76292761E+02 1.758300 1.632993 -1.283608 2.291536 0.994846 3.446678 9.627808 0.490364 1.279535 -0.708821 -0.007287 0.017269 -0.039025 0.043293 -0.000087 -0.001327 -0.005369 -0.004889 0.033407 -0.008162 -0.004841 0.013003 1.825181 1.476335 0.018004 0.285800 1.758227 -0.340127 2.240981 0.000001 15 H 9.558033 11.692576 12.619826 0.129233 1.113973 0.80765108E+01 0.79883444E+02 1.797321 1.676547 -1.368724 2.238144 0.993803 3.657420 10.449687 0.474498 1.305085 -0.701878 -0.012932 -0.035311 0.012094 0.039501 -0.001095 -0.001077 -0.003865 -0.010611 -0.009351 -0.005523 -0.002703 0.008226 1.863233 1.666364 0.445657 -0.013698 2.213445 -0.235570 1.709892 0.000001 16 H 7.014080 5.149957 13.569363 0.136477 1.095114 0.80140439E+01 0.77886557E+02 1.690856 1.607338 -1.108615 2.374441 0.997088 3.263801 8.784094 0.521316 1.208910 -0.726695 0.024259 0.021640 0.026611 0.042012 0.005703 0.008910 0.005689 -0.000264 0.000658 -0.008927 -0.004733 0.013660 1.716778 1.601997 0.271550 0.311251 1.742223 0.130241 1.806116 0.000001 17 C 6.409276 1.624395 2.024802 0.606268 24.478133 0.24740697E+03 0.51085428E+04 7.801276 5.574477 -0.071179 2.028692 0.999585 22.371371 62.507748 0.629787 0.471007 -1.020491 0.032731 -0.018411 0.002618 0.037645 0.002562 0.035553 -0.053809 -0.206442 0.081867 -0.126244 0.004591 0.121653 9.790834 15.915754 -1.355744 -1.515453 5.383189 2.107258 8.073560 0.000002 18 C 4.938896 1.788065 2.353199 -0.016860 39.049354 0.41453417E+03 0.95275891E+04 9.880707 6.692129 0.126159 2.055153 0.999246 26.427810 72.533946 0.657785 0.405135 -1.083093 -0.036509 -0.000780 0.013665 0.038990 0.004247 0.006041 0.014471 -0.004206 0.033060 -0.012423 -0.009400 0.021823 12.922099 20.577947 -1.282778 -2.022737 6.207550 2.990090 11.980800 -0.000001 19 C 3.980966 1.389519 1.435564 -0.097831 35.531980 0.42903283E+03 0.10094079E+05 9.555635 7.038909 -0.158055 1.929016 0.999288 29.291218 85.362698 0.601144 0.433063 -1.049559 -0.005498 0.002880 0.010815 0.012469 -0.018426 -0.013654 -0.022761 -0.075957 0.025149 -0.052376 0.004242 0.048134 11.491215 17.644522 0.557597 1.119366 5.834323 2.508171 10.994800 -0.000000 20 C 2.638585 1.487261 1.786480 -0.046495 39.615574 0.43198286E+03 0.10041800E+05 9.958342 6.821939 0.133813 2.046742 0.999306 27.117813 75.102133 0.652200 0.403999 -1.082741 0.038873 0.016656 0.030590 0.052195 -0.001297 -0.018819 -0.010279 0.018129 0.025195 -0.021191 -0.005522 0.026712 12.791018 17.202714 1.577660 2.486735 6.507750 3.906028 14.662589 -0.000001 21 C 2.266744 1.983278 3.017499 -0.104352 35.713360 0.44360709E+03 0.10527561E+05 9.597506 7.160645 -0.174967 1.919263 0.999271 29.649973 86.864747 0.595442 0.433448 -1.049021 0.017745 -0.002346 0.003627 0.018263 -0.003443 -0.016128 -0.032502 -0.043777 -0.092734 -0.049988 -0.000501 0.050489 11.378178 12.016375 1.106814 1.098735 6.536694 4.122242 15.581465 0.000001 22 C 3.252949 2.392802 3.948270 -0.011745 38.216468 0.41293210E+03 0.94755489E+04 9.715601 6.669624 0.151350 2.064433 0.999237 26.323419 72.039496 0.660732 0.403976 -1.084559 0.006578 -0.012074 -0.030455 0.033415 0.000574 0.014689 0.001052 0.022427 -0.030531 -0.016763 -0.006107 0.022869 12.429718 12.877260 -0.463986 -2.523869 6.701412 4.774801 17.710481 -0.000002 23 C 4.571028 2.294810 3.589848 -0.097515 34.076776 0.41111860E+03 0.95558004E+04 9.235873 6.851743 -0.086052 1.952511 0.999427 28.918249 83.359761 0.615375 0.428219 -1.054080 -0.005039 -0.006621 -0.011056 0.013837 0.005331 0.027448 -0.019181 -0.049091 -0.039780 -0.046884 0.008098 0.038786 10.995084 14.230839 -1.337023 -3.821172 6.071377 3.263645 12.683036 0.000000 24 C 2.824514 2.875056 5.310648 0.598046 23.443149 0.25276379E+03 0.52325482E+04 7.551513 5.615971 0.011262 2.059243 0.999584 22.168618 61.457670 0.632327 0.467914 -1.025031 -0.010451 0.015682 0.031115 0.036377 0.021203 0.026522 -0.063423 -0.110917 -0.260235 -0.116019 -0.003629 0.119648 9.131680 8.220672 -0.400898 -1.501876 5.490257 3.278839 13.684111 0.000004 25 C 1.563702 1.030033 0.821931 0.677612 24.704867 0.23450275E+03 0.47936714E+04 7.883471 5.491589 -0.250268 1.984612 0.999019 21.762660 61.166150 0.621307 0.482258 -1.011102 -0.064382 -0.003700 -0.050664 0.082010 -0.013223 -0.020325 -0.082334 -0.146847 -0.059918 -0.088681 -0.040269 0.128950 9.771569 12.486913 1.372933 0.737794 5.111552 2.446980 11.716241 0.000003 26 C 13.760135 6.260334 7.357969 0.606268 24.478134 0.24740702E+03 0.51085441E+04 7.801275 5.574477 -0.071180 2.028692 0.999585 22.371373 62.507749 0.629787 0.471007 -1.020491 0.002511 -0.037469 -0.002618 0.037645 -0.078660 -0.033239 0.055268 0.133772 0.081866 -0.126244 0.004591 0.121653 9.790832 6.284340 3.243052 1.248629 15.014598 -2.275534 8.073558 0.000002 27 C 14.245997 7.657740 7.029572 -0.016860 39.049333 0.41453407E+03 0.95275857E+04 9.880702 6.692127 0.126160 2.055154 0.999246 26.427807 72.533923 0.657785 0.405135 -1.083093 0.016434 0.032610 -0.013665 0.038990 0.001035 0.015662 -0.000784 0.009251 0.033060 -0.012423 -0.009400 0.021823 12.922090 7.877966 4.781190 1.826723 18.907513 -3.113706 11.980792 -0.000002 28 C 15.018402 8.350458 7.947207 -0.097830 35.531939 0.42903240E+03 0.10094066E+05 9.555628 7.038906 -0.158055 1.929016 0.999288 29.291212 85.362669 0.601144 0.433063 -1.049559 -0.000230 0.006202 -0.010815 0.012469 -0.041119 -0.026423 -0.002514 0.019095 0.025148 -0.052376 0.004242 0.048134 11.491204 8.460602 4.942715 2.745707 15.018220 -0.070600 10.994790 0.000000 29 C 15.508606 9.603950 7.596291 -0.046495 39.615545 0.43198262E+03 0.10041792E+05 9.958333 6.821934 0.133814 2.046742 0.999306 27.117804 75.102067 0.652201 0.403999 -1.082742 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15.579152 -0.615862 31.291715 0.48015227E+03 0.11197682E+05 7.774593 6.673870 0.546778 2.210814 0.997994 27.918366 71.793182 0.755004 0.347863 -1.150382 0.003227 0.063236 -0.057428 0.085482 0.003323 0.017243 0.074028 0.060428 0.024449 -0.090597 0.020899 0.069699 8.710503 6.744624 0.888044 2.932060 6.570281 0.882067 12.816603 -0.000002 74 O 10.560355 11.503723 14.948630 -0.609184 31.703593 0.50029829E+03 0.11823278E+05 7.921225 6.913507 0.536410 2.212505 0.997387 28.027890 73.265714 0.723433 0.358261 -1.138536 -0.022226 0.002429 -0.091500 0.094192 -0.012869 -0.045667 0.003212 0.023049 -0.264613 -0.101481 0.028258 0.073223 8.593096 7.629838 1.737557 0.130603 9.679910 -2.266929 8.469540 -0.000000 75 O 8.182184 11.278539 10.626926 -0.723889 50.515921 0.68476310E+03 0.17534782E+05 10.919071 8.162272 0.113770 2.028696 0.998245 30.951445 84.711595 0.655591 0.364849 -1.131345 0.007759 0.123783 0.007978 0.124282 -0.031787 -0.061808 -0.005517 0.062608 -0.051680 -0.068139 -0.016737 0.084876 13.448100 11.043938 7.979706 -1.027392 19.641124 -3.221702 9.659238 -0.000000 76 O 3.931024 2.947906 9.026225 -0.658896 42.717613 0.58954076E+03 0.14516509E+05 9.753793 7.537191 0.263965 2.106617 0.997711 29.231947 78.009498 0.688369 0.361357 -1.136042 0.119228 -0.048727 0.008019 0.129050 -0.044057 -0.055563 -0.020762 0.016631 0.069970 -0.083215 0.014352 0.068863 11.625479 7.459725 0.085448 3.638590 8.304441 -3.098278 19.112269 -0.000001 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 0.000037 The total net atomic charge of the unit cell is 0.000005 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= 224164 The rms potential error without charges in kcal/mol is= 11.02824 The rms potential error with partial charges in kcal/mol is= 1.90050 The RRMSE value at monopole order= 0.17233 The rms potential error with partial charges and cloud penetration in kcal/mol is= 1.89411 The RRMSE value at monopole order with cloud penetration is= 0.17175 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.29733 The RRMSE value at dipole order= 0.02696 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.28639 The RRMSE value at dipole order with cloud penetration= 0.02597 ****************************************************** 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.