72 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 7.937500 0.000000 0.000000 }, { -1.110084 9.557650 0.000000 }, { 0.000000 0.000000 15.821600 }] Ho 7.212238 1.271932 5.177302 1.908762 Ho 4.138970 3.506893 13.088102 1.908760 Ho -0.384822 8.285718 10.644298 1.908763 Ho 2.688446 6.050757 2.733498 1.908760 H 6.927899 6.546608 6.137357 0.165294 H 4.515098 3.317174 3.978658 0.072062 H 3.313225 7.789867 14.048157 0.165294 H 6.836110 1.461651 11.889458 0.072062 H -0.100483 3.011042 9.684243 0.165294 H 2.312318 6.240476 11.842942 0.072062 H 3.514191 1.767783 1.773443 0.165295 H -0.008694 8.095999 3.932142 0.072062 C 6.762460 4.519813 5.820767 0.221292 C 5.059401 7.605978 4.475931 0.626720 C 6.458412 5.866486 5.673626 -0.164766 C 5.430624 6.186667 4.825588 0.160844 C 0.010304 4.039063 6.627668 0.551029 C 5.068023 3.971204 4.398405 0.295692 C 7.202610 0.094621 8.148124 0.547198 C 4.588748 0.259012 13.731567 0.221292 C 5.181723 6.730497 12.386731 0.626719 C 3.782712 8.469989 13.584426 -0.164766 C 4.810500 8.149808 12.736388 0.160844 C 3.403404 0.739762 14.538468 0.551029 C 6.283185 0.807621 12.309205 0.295691 C 4.148598 4.684204 0.237324 0.547198 C 0.064956 5.037837 10.000833 0.221293 C 1.768015 1.951672 11.345669 0.626720 C 0.369004 3.691164 10.147974 -0.164767 C 1.396792 3.370983 10.996012 0.160844 C 6.817112 5.518587 9.193932 0.551029 C 1.759393 5.586446 11.423195 0.295691 C -0.375194 9.463029 7.673476 0.547197 C 2.238668 9.298638 2.090033 0.221293 C 1.645693 2.827153 3.434869 0.626719 C 3.044704 1.087661 2.237174 -0.164767 C 2.016916 1.407842 3.085212 0.160844 C 3.424012 8.817888 1.283132 0.551028 C 0.544231 8.750029 3.512395 0.295691 C 2.678818 4.873446 15.584276 0.547196 N 6.071021 3.577428 5.177460 -0.396630 N 4.700496 5.235681 4.193040 -0.365059 N 5.280187 1.201397 13.088260 -0.396630 N 5.540628 9.100794 12.103840 -0.365059 N 0.756395 5.980222 10.644140 -0.396630 N 2.126920 4.321969 11.628560 -0.365059 N 1.547229 8.356253 2.733340 -0.396629 N 1.286788 0.456856 3.717760 -0.365060 O 0.085081 2.787011 6.792371 -0.631901 O 5.806320 8.514910 4.906595 -0.638759 O 6.390579 0.539051 7.313851 -0.597160 O 4.047771 7.766546 3.756997 -0.635602 O 5.842060 9.341647 9.330630 -0.585025 O 0.822953 4.887782 7.030961 -0.533987 O 3.328627 1.991814 14.703171 -0.631901 O 4.434804 5.821565 12.817395 -0.638759 O 4.960629 4.239774 15.224651 -0.597160 O 6.193353 6.569929 11.667797 -0.635602 O 4.399064 4.994828 1.419830 -0.585025 O 1.480671 9.448693 14.941761 -0.533987 O 6.742335 6.770639 9.029229 -0.631901 O 1.021096 1.042740 10.915005 -0.638759 O 0.436837 9.018599 8.507749 -0.597160 O 2.779645 1.791104 12.064603 -0.635602 O 0.985356 0.216003 6.490970 -0.585026 O 6.004463 4.669868 8.790639 -0.533988 O 3.498789 7.565836 1.118429 -0.631901 O 2.392612 3.736085 3.004205 -0.638759 O 1.866787 5.317876 0.596949 -0.597160 O 0.634063 2.987721 4.153803 -0.635602 O 2.428352 4.562822 14.401770 -0.585026 O 5.346745 0.108957 0.879839 -0.533988 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 Ho 7.212238 1.271932 5.177302 1.908762 117.546425 0.26598364E+04 0.87662521E+05 16.011606 14.103024 2.519342 2.502212 0.999712 74.488683 174.144187 0.662745 0.280415 -1.317962 -0.046639 -0.029232 0.008867 0.055753 0.086189 0.132463 -0.013793 0.359876 0.033758 -0.214919 -0.044183 0.259102 17.722370 13.220124 0.934961 -1.537554 23.928186 -0.210543 16.018799 -0.000020 2 Ho 4.138970 3.506893 13.088102 1.908760 117.546737 0.26598454E+04 0.87662893E+05 16.011640 14.103052 2.519342 2.502212 0.999712 74.488725 174.144389 0.662744 0.280415 -1.317961 0.046641 0.029231 0.008867 0.055753 0.086190 -0.132462 0.013792 0.359878 0.033755 -0.214920 -0.044182 0.259102 17.722406 13.220150 0.934963 1.537558 23.928234 0.210546 16.018834 -0.000021 3 Ho -0.384822 8.285718 10.644298 1.908763 117.546381 0.26598352E+04 0.87662472E+05 16.011602 14.103020 2.519342 2.502212 0.999712 74.488678 174.144164 0.662745 0.280415 -1.317962 0.046640 0.029231 -0.008867 0.055753 0.086190 0.132463 -0.013793 0.359876 0.033757 -0.214919 -0.044182 0.259102 17.722364 13.220119 0.934961 -1.537554 23.928179 -0.210542 16.018795 -0.000025 4 Ho 2.688446 6.050757 2.733498 1.908760 117.546730 0.26598449E+04 0.87662874E+05 16.011640 14.103051 2.519342 2.502212 0.999712 74.488715 174.144362 0.662744 0.280415 -1.317961 -0.046640 -0.029231 -0.008867 0.055753 0.086189 -0.132463 0.013792 0.359878 0.033755 -0.214919 -0.044183 0.259102 17.722408 13.220150 0.934966 1.537561 23.928238 0.210548 16.018835 -0.000022 5 H 6.927899 6.546608 6.137357 0.165294 0.931091 0.67761670E+01 0.64975702E+02 1.685721 1.609361 -1.349448 2.275773 0.994096 3.530156 10.357651 0.445641 1.433357 -0.676844 0.013638 0.030055 0.026747 0.042482 0.009730 0.005349 0.008995 -0.011967 -0.008897 -0.009975 -0.008126 0.018101 1.710769 1.536097 0.228193 0.235974 1.904829 0.246240 1.691381 -0.000000 6 H 4.515098 3.317174 3.978658 0.072062 1.272742 0.88087443E+01 0.88819573E+02 1.952069 1.737770 -1.136435 2.319585 0.995136 3.824347 10.944634 0.472508 1.285588 -0.706247 -0.036806 -0.032336 -0.024952 0.054981 0.009309 0.001684 0.003103 -0.010635 -0.000283 -0.010675 -0.001139 0.011814 2.071125 2.208313 0.621367 0.533118 2.191488 0.451560 1.813574 -0.000004 7 H 3.313225 7.789867 14.048157 0.165294 0.931091 0.67761730E+01 0.64975775E+02 1.685722 1.609362 -1.349449 2.275773 0.994096 3.530157 10.357655 0.445641 1.433357 -0.676844 -0.013638 -0.030055 0.026747 0.042482 0.009730 -0.005349 -0.008995 -0.011967 -0.008897 -0.009975 -0.008126 0.018101 1.710770 1.536098 0.228193 -0.235975 1.904830 -0.246241 1.691381 -0.000000 8 H 6.836110 1.461651 11.889458 0.072062 1.272741 0.88087327E+01 0.88819417E+02 1.952066 1.737768 -1.136433 2.319586 0.995136 3.824344 10.944619 0.472509 1.285587 -0.706247 0.036806 0.032336 -0.024951 0.054981 0.009309 -0.001684 -0.003103 -0.010635 -0.000283 -0.010675 -0.001139 0.011814 2.071123 2.208310 0.621366 -0.533117 2.191485 -0.451559 1.813572 -0.000004 9 H -0.100483 3.011042 9.684243 0.165294 0.931091 0.67761717E+01 0.64975759E+02 1.685722 1.609362 -1.349449 2.275773 0.994096 3.530157 10.357655 0.445641 1.433357 -0.676844 -0.013638 -0.030055 -0.026747 0.042482 0.009730 0.005349 0.008995 -0.011967 -0.008897 -0.009975 -0.008126 0.018101 1.710769 1.536097 0.228193 0.235975 1.904830 0.246241 1.691381 -0.000000 10 H 2.312318 6.240476 11.842942 0.072062 1.272742 0.88087414E+01 0.88819531E+02 1.952068 1.737769 -1.136435 2.319585 0.995136 3.824346 10.944628 0.472509 1.285587 -0.706247 0.036806 0.032336 0.024952 0.054981 0.009309 0.001684 0.003103 -0.010635 -0.000283 -0.010675 -0.001139 0.011814 2.071124 2.208312 0.621366 0.533118 2.191487 0.451559 1.813573 -0.000004 11 H 3.514191 1.767783 1.773443 0.165295 0.931089 0.67761545E+01 0.64975552E+02 1.685719 1.609360 -1.349447 2.275774 0.994096 3.530152 10.357636 0.445641 1.433357 -0.676844 0.013638 0.030055 -0.026747 0.042482 0.009730 -0.005349 -0.008995 -0.011967 -0.008897 -0.009975 -0.008126 0.018101 1.710767 1.536095 0.228192 -0.235974 1.904827 -0.246240 1.691379 -0.000000 12 H -0.008694 8.095999 3.932142 0.072062 1.272742 0.88087426E+01 0.88819537E+02 1.952067 1.737769 -1.136432 2.319586 0.995136 3.824346 10.944624 0.472509 1.285586 -0.706247 -0.036806 -0.032336 0.024951 0.054981 0.009309 -0.001684 -0.003103 -0.010635 -0.000283 -0.010675 -0.001139 0.011814 2.071123 2.208311 0.621366 -0.533118 2.191486 -0.451559 1.813573 -0.000005 13 C 6.762460 4.519813 5.820767 0.221292 31.810152 0.38868447E+03 0.89365168E+04 9.178784 6.885756 -0.415154 1.892146 0.997623 25.894814 75.004455 0.582368 0.457443 -1.033575 -0.081608 -0.008660 -0.032572 0.088294 0.022084 -0.078845 0.004838 0.041747 0.133334 -0.074318 -0.029941 0.104259 10.747981 10.882009 -2.986979 4.731539 12.243967 -1.080769 9.117969 -0.000000 14 C 5.059401 7.605978 4.475931 0.626720 23.651202 0.22969347E+03 0.46562063E+04 7.546515 5.370787 0.026955 2.081902 0.999016 21.501974 59.556442 0.641599 0.470932 -1.020381 -0.011757 0.088780 -0.013150 0.090515 -0.015966 -0.089413 0.012581 0.082971 0.302794 -0.095068 -0.057304 0.152372 8.919481 9.137723 0.641507 3.531951 11.085068 -0.019374 6.535651 -0.000000 15 C 6.458412 5.866486 5.673626 -0.164766 33.529807 0.44726553E+03 0.10620623E+05 9.149821 7.149857 -0.070576 1.970578 0.998595 29.212037 85.198057 0.601812 0.428608 -1.053513 -0.022285 -0.001230 0.036403 0.042700 0.015803 -0.058938 0.016169 0.026700 0.111569 -0.062762 -0.016012 0.078774 10.331524 9.157069 -2.406920 4.013839 13.013919 -1.370644 8.823583 -0.000008 16 C 5.430624 6.186667 4.825588 0.160844 31.022195 0.35865859E+03 0.79940778E+04 8.659161 6.359599 0.163593 2.085394 0.998954 24.844448 68.364358 0.649845 0.422873 -1.065686 -0.012354 -0.073577 0.004223 0.074727 0.016377 -0.065670 0.021641 0.024535 0.166639 -0.073753 -0.021725 0.095477 10.243624 8.831643 -1.537809 3.895842 14.124247 -1.451192 7.774982 -0.000001 17 C 0.010304 4.039063 6.627668 0.551029 23.488365 0.27465707E+03 0.58505244E+04 7.639845 5.955692 -0.384392 1.922550 0.998319 23.609213 68.105811 0.593741 0.484289 -1.008360 0.058878 -0.051695 0.057074 0.096936 -0.029477 -0.070168 0.007965 0.049647 0.204821 -0.078115 -0.034370 0.112485 8.550084 7.965019 -0.592533 2.754953 10.251032 -0.098990 7.434201 0.000010 18 C 5.068023 3.971204 4.398405 0.295692 24.527118 0.27590905E+03 0.58381788E+04 7.573229 5.706429 0.035634 2.057162 0.999454 23.976815 67.202654 0.654034 0.442582 -1.039393 0.030791 0.048326 0.021420 0.061174 0.046586 -0.084330 0.008123 0.072450 0.208906 -0.108054 -0.020404 0.128458 8.609212 9.557303 0.116498 4.019517 9.381195 0.186273 6.889139 -0.000007 19 C 7.202610 0.094621 8.148124 0.547198 22.699936 0.26303684E+03 0.55183481E+04 7.371870 5.796000 -0.055919 2.046955 0.998984 22.643778 63.897063 0.609596 0.478929 -1.015645 -0.146289 0.014809 0.045019 0.153774 0.051699 0.012201 0.067281 -0.196683 -0.208034 -0.090378 -0.075226 0.165604 8.195248 7.193960 -0.801194 -0.218430 5.600277 -2.319212 11.791506 0.000012 20 C 4.588748 0.259012 13.731567 0.221292 31.810157 0.38868457E+03 0.89365196E+04 9.178785 6.885757 -0.415155 1.892146 0.997623 25.894818 75.004474 0.582368 0.457443 -1.033575 0.081609 0.008660 -0.032572 0.088294 0.022084 0.078845 -0.004838 0.041747 0.133333 -0.074318 -0.029941 0.104259 10.747983 10.882009 -2.986980 -4.731538 12.243970 1.080769 9.117969 0.000000 21 C 5.181723 6.730497 12.386731 0.626719 23.651204 0.22969350E+03 0.46562066E+04 7.546514 5.370787 0.026955 2.081902 0.999016 21.501970 59.556413 0.641600 0.470932 -1.020381 0.011757 -0.088780 -0.013149 0.090515 -0.015966 0.089414 -0.012581 0.082972 0.302795 -0.095068 -0.057304 0.152372 8.919479 9.137721 0.641507 -3.531951 11.085066 0.019374 6.535650 -0.000001 22 C 3.782712 8.469989 13.584426 -0.164766 33.529801 0.44726543E+03 0.10620620E+05 9.149820 7.149857 -0.070578 1.970577 0.998595 29.212035 85.198055 0.601812 0.428608 -1.053513 0.022285 0.001230 0.036404 0.042701 0.015803 0.058938 -0.016169 0.026700 0.111568 -0.062762 -0.016012 0.078774 10.331523 9.157067 -2.406919 -4.013838 13.013920 1.370642 8.823582 -0.000007 23 C 4.810500 8.149808 12.736388 0.160844 31.022192 0.35865858E+03 0.79940778E+04 8.659160 6.359599 0.163592 2.085394 0.998954 24.844448 68.364357 0.649845 0.422873 -1.065686 0.012355 0.073577 0.004224 0.074727 0.016377 0.065671 -0.021641 0.024535 0.166639 -0.073753 -0.021725 0.095478 10.243623 8.831642 -1.537808 -3.895841 14.124244 1.451191 7.774981 -0.000001 24 C 3.403404 0.739762 14.538468 0.551029 23.488381 0.27465730E+03 0.58505301E+04 7.639846 5.955693 -0.384390 1.922550 0.998319 23.609215 68.105800 0.593741 0.484289 -1.008361 -0.058878 0.051696 0.057074 0.096935 -0.029477 0.070168 -0.007966 0.049647 0.204821 -0.078115 -0.034370 0.112485 8.550085 7.965020 -0.592533 -2.754953 10.251033 0.098990 7.434202 0.000009 25 C 6.283185 0.807621 12.309205 0.295691 24.527126 0.27590918E+03 0.58381822E+04 7.573232 5.706431 0.035633 2.057162 0.999454 23.976820 67.202672 0.654034 0.442582 -1.039393 -0.030790 -0.048326 0.021420 0.061174 0.046586 0.084330 -0.008123 0.072450 0.208906 -0.108054 -0.020404 0.128458 8.609215 9.557306 0.116496 -4.019518 9.381197 -0.186272 6.889141 -0.000007 26 C 4.148598 4.684204 0.237324 0.547198 22.699925 0.26303669E+03 0.55183440E+04 7.371867 5.795998 -0.055914 2.046957 0.998984 22.643768 63.897020 0.609596 0.478929 -1.015645 0.146290 -0.014808 0.045019 0.153775 0.051699 -0.012201 -0.067281 -0.196683 -0.208035 -0.090378 -0.075226 0.165604 8.195244 7.193957 -0.801193 0.218429 5.600274 2.319211 11.791501 0.000011 27 C 0.064956 5.037837 10.000833 0.221293 31.810149 0.38868443E+03 0.89365157E+04 9.178784 6.885756 -0.415155 1.892146 0.997623 25.894813 75.004454 0.582368 0.457443 -1.033575 0.081608 0.008660 0.032572 0.088294 0.022084 -0.078845 0.004838 0.041747 0.133334 -0.074318 -0.029941 0.104259 10.747981 10.882008 -2.986979 4.731539 12.243966 -1.080769 9.117969 -0.000001 28 C 1.768015 1.951672 11.345669 0.626720 23.651203 0.22969349E+03 0.46562066E+04 7.546515 5.370788 0.026955 2.081902 0.999016 21.501973 59.556436 0.641599 0.470932 -1.020381 0.011757 -0.088780 0.013150 0.090515 -0.015966 -0.089413 0.012581 0.082971 0.302795 -0.095068 -0.057304 0.152372 8.919481 9.137723 0.641506 3.531952 11.085068 -0.019374 6.535651 -0.000000 29 C 0.369004 3.691164 10.147974 -0.164767 33.529821 0.44726577E+03 0.10620630E+05 9.149823 7.149859 -0.070577 1.970578 0.998595 29.212047 85.198094 0.601812 0.428608 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0.061707 11.005564 6.282206 -1.414257 -0.410722 17.981134 1.099765 8.753351 -0.000006 68 O 2.392612 3.736085 3.004205 -0.638759 48.327429 0.66502068E+03 0.16815298E+05 10.498721 8.000834 0.240327 2.102037 0.997627 29.031828 77.594580 0.671073 0.360966 -1.140436 -0.009784 -0.078714 -0.014734 0.080677 0.040863 0.037375 -0.035997 0.091533 0.125767 -0.098428 0.026649 0.071778 12.330983 11.418428 6.226983 -2.753732 16.824779 -3.925899 8.749741 -0.000012 69 O 1.866787 5.317876 0.596949 -0.597160 32.839838 0.51861621E+03 0.12366525E+05 8.047387 7.026914 0.404383 2.157920 0.998732 28.336005 74.397372 0.719432 0.357038 -1.139540 -0.016203 -0.031110 -0.108197 0.113741 0.020028 -0.050657 -0.009627 -0.138396 0.029366 -0.099139 0.026141 0.072998 8.498208 7.491086 -1.114121 -2.196415 7.112733 2.278649 10.890805 -0.000030 70 O 0.634063 2.987721 4.153803 -0.635602 45.896658 0.64982469E+03 0.16396769E+05 10.260424 7.968496 0.164981 2.065692 0.998264 29.606935 80.007538 0.662455 0.366427 -1.131979 0.057484 0.060618 0.000432 0.083541 -0.032406 0.028880 -0.010077 0.157063 0.246840 -0.126185 0.027197 0.098988 11.954970 15.889777 -1.601951 -7.518069 8.388875 1.077745 11.586259 -0.000019 71 O 2.428352 4.562822 14.401770 -0.585026 39.039927 0.56513084E+03 0.13774066E+05 9.169982 7.412509 0.269492 2.120199 0.998048 28.407724 75.512388 0.689255 0.364597 -1.133102 -0.060790 0.027560 0.070435 0.097037 0.031017 -0.022603 -0.012691 -0.153734 0.076088 -0.098762 0.022743 0.076019 10.424568 6.786396 0.158112 1.994455 7.435100 2.565942 17.052207 -0.000017 72 O 5.346745 0.108957 0.879839 -0.533988 28.314582 0.46077550E+03 0.10654359E+05 7.232034 6.580296 0.660845 2.251139 0.998841 27.340997 70.410632 0.751684 0.352397 -1.144655 -0.014912 -0.040679 -0.025392 0.050219 0.059324 0.049965 -0.069955 -0.020023 0.075839 -0.121104 0.038430 0.082675 7.448390 7.673503 2.078589 -1.440035 7.422729 -1.690469 7.248937 -0.000026 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is -0.000689 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= 20914 The rms potential error without charges in kcal/mol is= 8.86170 The rms potential error with partial charges in kcal/mol is= 1.79179 The RRMSE value at monopole order= 0.20220 The rms potential error with partial charges and cloud penetration in kcal/mol is= 1.79000 The RRMSE value at monopole order with cloud penetration is= 0.20199 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.79910 The RRMSE value at dipole order= 0.09017 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.78725 The RRMSE value at dipole order with cloud penetration= 0.08884 ****************************************************** 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.