56 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 6.044000 0.000000 0.000000 }, { 0.449540 10.770623 0.000000 }, { 2.970859 4.050070 10.329527 }] Yb 6.480069 11.660137 5.627423 1.333800 Yb 2.984330 3.160556 4.702104 1.333826 H 1.867847 10.497035 0.112592 0.119936 H 2.951943 7.871778 2.949080 0.131679 H 4.018887 10.646998 10.005180 0.122536 H 3.544209 13.864803 8.575573 0.148208 H 2.903130 12.396896 8.570409 0.170817 H 3.275021 11.269144 1.859315 0.151046 H 3.945127 10.210655 2.857147 0.170344 H 3.073943 5.549105 2.332407 0.159084 H 2.185408 5.008331 1.120754 0.162903 H 7.596552 4.323658 10.216935 0.119944 H 6.512456 6.948915 7.380447 0.131694 H 5.445512 4.173695 0.324347 0.122491 H 5.920190 0.955890 1.753954 0.148210 H 6.561269 2.423797 1.759118 0.170817 H 6.189378 3.551549 8.470212 0.151040 H 5.519272 4.610038 7.472380 0.170357 H 6.390456 9.271588 7.997120 0.159084 H 7.278991 9.812362 9.208773 0.162882 C 4.346797 12.634738 10.025839 0.193004 C 1.905530 9.607065 0.444170 -0.254493 C 2.490530 9.370605 1.656856 0.200686 C 2.546350 8.057344 2.109289 -0.198429 C 2.034131 7.034026 1.381058 0.186877 C 1.429229 7.305771 0.178701 -0.196199 C 3.746582 12.900791 8.663374 -0.413343 C 4.702431 12.487778 7.571543 0.688217 C 3.087951 10.503862 2.459460 -0.415086 C 2.153437 10.946638 3.558522 0.687896 C 2.187149 5.626183 1.894435 -0.422538 C 1.148018 5.179292 2.856114 0.661458 C 5.117602 2.185955 0.303688 0.192979 C 7.558869 5.213628 9.885357 -0.254433 C 6.973869 5.450088 8.672671 0.200693 C 6.918049 6.763349 8.220238 -0.198402 C 7.430268 7.786667 8.948469 0.186985 C 8.035170 7.514922 10.150826 -0.196165 C 5.717817 1.919902 1.666153 -0.413345 C 4.761968 2.332915 2.757984 0.688215 C 6.376448 4.316831 7.870067 -0.415112 C 7.310962 3.874055 6.771005 0.687859 C 7.277250 9.194510 8.435092 -0.422665 C 8.316381 9.641401 7.473413 0.661493 O 5.690378 11.792640 7.795694 -0.570486 O 4.462962 12.856071 6.384681 -0.634252 O 2.394371 12.021125 4.170030 -0.615734 O 7.193395 10.302762 3.877704 -0.582886 O 1.472622 4.234474 3.641158 -0.551179 O 6.052119 5.640929 2.838554 -0.433794 O 3.774021 3.028053 2.533833 -0.570483 O 5.001437 1.964622 3.944846 -0.634248 O 7.070028 2.799568 6.159497 -0.615741 O 2.271004 4.517931 6.451823 -0.582891 O 7.991777 10.586219 6.688369 -0.550750 O 3.412280 9.179764 7.490973 -0.434404 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 Yb 6.480069 11.660137 5.627423 1.333800 169.554194 0.40651310E+04 0.15121293E+06 21.971224 18.797922 0.206085 1.828147 0.999420 78.851483 205.655238 0.505144 0.325969 -1.250427 -0.004915 -0.025036 -0.002232 0.025612 0.154616 0.042137 -0.014067 -0.020238 -0.410462 -0.159924 -0.064398 0.224323 24.753421 25.814018 -5.135865 -0.982810 18.994982 -0.949673 29.451264 -0.017938 2 Yb 2.984330 3.160556 4.702104 1.333826 169.542016 0.40647382E+04 0.15119450E+06 21.970118 18.796945 0.206113 1.828171 0.999421 78.848860 205.645038 0.505161 0.325967 -1.250431 0.004881 0.025064 0.002193 0.025629 0.154599 0.042172 -0.014072 -0.020179 -0.410482 -0.159949 -0.064361 0.224310 24.752188 25.812796 -5.135838 -0.982355 18.994089 -0.949775 29.449680 -0.018026 3 H 1.867847 10.497035 0.112592 0.119936 0.987068 0.75339757E+01 0.73624743E+02 1.697058 1.652666 -1.074001 2.369648 0.996285 3.666810 10.596607 0.461030 1.359494 -0.691052 -0.001346 0.030381 -0.010497 0.032172 0.002296 0.006242 -0.003103 -0.026436 0.008444 -0.016974 0.004191 0.012782 1.703174 1.471228 -0.038676 0.025271 2.078484 -0.148084 1.559810 0.000014 4 H 2.951943 7.871778 2.949080 0.131679 1.040646 0.78606319E+01 0.76313511E+02 1.664419 1.618930 -0.786862 2.516048 0.999660 3.248648 8.846523 0.504583 1.250345 -0.717896 0.012118 -0.007239 0.032412 0.035352 0.002676 0.010355 -0.003122 -0.015160 0.020957 -0.016462 0.004367 0.012095 1.653510 1.456475 -0.043294 0.290440 1.589225 -0.101685 1.914830 -0.000374 5 H 4.018887 10.646998 10.005180 0.122536 0.949591 0.69898329E+01 0.67197926E+02 1.669516 1.603589 -1.067558 2.377156 0.996228 3.630875 10.488060 0.461813 1.379591 -0.686892 -0.011870 -0.023958 -0.018411 0.032463 0.003157 0.009272 -0.001364 -0.013466 -0.002325 -0.013779 0.005796 0.007983 1.686097 1.514532 0.282862 0.227666 1.910986 0.237260 1.632775 -0.000266 6 H 3.544209 13.864803 8.575573 0.148208 0.986503 0.77003409E+01 0.76366303E+02 1.759461 1.714692 -1.386641 2.228837 0.992017 3.874480 11.625771 0.431341 1.431837 -0.675866 -0.003102 0.022257 -0.000877 0.022489 0.000628 0.001723 0.000195 -0.006571 -0.010376 -0.004478 -0.000612 0.005090 1.779567 1.626504 -0.281983 0.064014 2.153874 -0.036961 1.558322 -0.000152 7 H 2.903130 12.396896 8.570409 0.170817 0.888138 0.66537044E+01 0.63252906E+02 1.619459 1.579855 -1.014721 2.424665 0.996379 3.423755 9.869934 0.458023 1.406702 -0.682805 -0.023036 -0.014373 0.001008 0.027171 0.005747 -0.002438 -0.003288 0.007875 -0.014335 -0.006942 -0.003331 0.010273 1.641299 1.953206 0.300056 0.128832 1.582821 0.045530 1.387870 0.000159 8 H 3.275021 11.269144 1.859315 0.151046 0.966775 0.75763490E+01 0.74718542E+02 1.727246 1.694387 -1.333876 2.255223 0.992483 3.802654 11.322039 0.437060 1.421008 -0.678181 0.002388 0.017452 -0.015174 0.023249 -0.000014 0.002666 -0.005291 -0.004762 -0.000048 -0.005651 -0.001276 0.006927 1.742272 1.604372 0.231379 -0.132186 1.904852 -0.240744 1.717590 -0.000078 9 H 3.945127 10.210655 2.857147 0.170344 0.907252 0.68404074E+01 0.64715029E+02 1.577065 1.551842 -0.743587 2.550874 0.999438 3.198930 8.853512 0.490387 1.320213 -0.701915 0.022029 -0.011692 0.009471 0.026677 -0.004862 0.005080 -0.002223 0.004969 -0.003537 -0.005271 -0.003749 0.009020 1.581770 1.899068 -0.074279 0.219570 1.414356 -0.018514 1.431887 -0.000205 10 H 3.073943 5.549105 2.332407 0.159084 1.032074 0.80205876E+01 0.79883514E+02 1.779541 1.724506 -1.319757 2.267166 0.994117 3.706491 10.932581 0.442283 1.390448 -0.684873 0.023166 0.001069 0.010166 0.025320 0.001840 0.004706 0.000254 0.007330 0.008474 -0.005633 -0.001790 0.007423 1.799881 2.130882 -0.156989 0.270305 1.684782 -0.117342 1.583979 -0.002060 11 H 2.185408 5.008331 1.120754 0.162903 0.908527 0.69163948E+01 0.65987331E+02 1.607965 1.582682 -0.828941 2.505690 0.998528 3.358418 9.508322 0.472701 1.358123 -0.693031 0.002803 -0.012729 -0.021961 0.025537 0.001290 -0.000608 0.005181 -0.010285 0.019583 -0.008686 -0.001198 0.009883 1.613003 1.402129 -0.014586 -0.012046 1.742116 0.252105 1.694764 0.000458 12 H 7.596552 4.323658 10.216935 0.119944 0.987049 0.75337657E+01 0.73622038E+02 1.697022 1.652632 -1.073927 2.369684 0.996286 3.666737 10.596283 0.461040 1.359476 -0.691055 0.001345 -0.030381 0.010496 0.032171 0.002295 0.006239 -0.003104 -0.026433 0.008441 -0.016970 0.004189 0.012781 1.703138 1.471198 -0.038674 0.025269 2.078440 -0.148081 1.559776 0.000014 13 H 6.512456 6.948915 7.380447 0.131694 1.040581 0.78599764E+01 0.76305325E+02 1.664329 1.618845 -0.786816 2.516074 0.999660 3.248513 8.845962 0.504605 1.250318 -0.717901 -0.012118 0.007241 -0.032410 0.035351 0.002674 0.010354 -0.003121 -0.015156 0.020953 -0.016459 0.004365 0.012094 1.653420 1.456403 -0.043290 0.290417 1.589137 -0.101676 1.914718 -0.000386 14 H 5.445512 4.173695 0.324347 0.122491 0.949722 0.69910806E+01 0.67213040E+02 1.669674 1.603736 -1.067728 2.377055 0.996225 3.631232 10.489396 0.461790 1.379598 -0.686890 0.011870 0.023958 0.018400 0.032457 0.003155 0.009271 -0.001369 -0.013467 -0.002357 -0.013778 0.005793 0.007985 1.686259 1.514667 0.282901 0.227698 1.911179 0.237289 1.632932 -0.000279 15 H 5.920190 0.955890 1.753954 0.148210 0.986525 0.77005697E+01 0.76369121E+02 1.759483 1.714713 -1.386665 2.228821 0.992017 3.874537 11.625975 0.431340 1.431829 -0.675867 0.003102 -0.022255 0.000877 0.022488 0.000628 0.001724 0.000194 -0.006571 -0.010372 -0.004478 -0.000611 0.005089 1.779589 1.626525 -0.281991 0.064015 2.153900 -0.036964 1.558342 -0.000156 16 H 6.561269 2.423797 1.759118 0.170817 0.888093 0.66532838E+01 0.63247912E+02 1.619410 1.579810 -1.014685 2.424692 0.996380 3.423652 9.869562 0.458027 1.406712 -0.682804 0.023039 0.014374 -0.001005 0.027174 0.005750 -0.002436 -0.003288 0.007880 -0.014326 -0.006942 -0.003333 0.010275 1.641248 1.953137 0.300038 0.128825 1.582773 0.045527 1.387833 0.000159 17 H 6.189378 3.551549 8.470212 0.151040 0.966792 0.75765174E+01 0.74720618E+02 1.727265 1.694405 -1.333888 2.255213 0.992482 3.802702 11.322213 0.437058 1.421007 -0.678181 -0.002389 -0.017452 0.015171 0.023247 -0.000013 0.002666 -0.005290 -0.004761 -0.000050 -0.005652 -0.001274 0.006926 1.742291 1.604390 0.231383 -0.132189 1.904875 -0.240747 1.717609 -0.000083 18 H 5.519272 4.610038 7.472380 0.170357 0.907247 0.68403446E+01 0.64714171E+02 1.577045 1.551822 -0.743563 2.550883 0.999438 3.198903 8.853368 0.490397 1.320192 -0.701919 -0.022027 0.011689 -0.009471 0.026675 -0.004861 0.005080 -0.002222 0.004968 -0.003534 -0.005270 -0.003748 0.009019 1.581749 1.899039 -0.074277 0.219566 1.414339 -0.018515 1.431870 -0.000217 19 H 6.390456 9.271588 7.997120 0.159084 1.032048 0.80203260E+01 0.79880283E+02 1.779510 1.724477 -1.319371 2.267321 0.994120 3.706507 10.932597 0.442287 1.390446 -0.684873 -0.023163 -0.001072 -0.010174 0.025322 0.001841 0.004711 0.000254 0.007342 0.008431 -0.005632 -0.001795 0.007427 1.799850 2.130840 -0.156982 0.270294 1.684755 -0.117336 1.583954 -0.002034 20 H 7.278991 9.812362 9.208773 0.162882 0.908586 0.69169947E+01 0.65994504E+02 1.608034 1.582750 -0.829001 2.505645 0.998528 3.358579 9.508891 0.472691 1.358121 -0.693031 -0.002794 0.012726 0.021954 0.025529 0.001289 -0.000608 0.005179 -0.010284 0.019580 -0.008684 -0.001197 0.009881 1.613073 1.402189 -0.014591 -0.012051 1.742196 0.252110 1.694833 0.000454 21 C 4.346797 12.634738 10.025839 0.193004 31.045005 0.37914103E+03 0.86070172E+04 8.763293 6.614418 -0.207708 1.950279 0.998467 25.552812 72.001509 0.623506 0.432727 -1.054856 -0.003031 0.004412 -0.047725 0.048025 -0.004823 0.018058 -0.007201 0.022063 0.096675 -0.028399 -0.012198 0.040598 10.115358 5.811575 0.659015 3.053622 11.074252 -0.484839 13.460246 -0.015186 22 C 1.905530 9.607065 0.444170 -0.254493 33.901937 0.48089903E+03 0.11603015E+05 9.033954 7.290458 0.110180 2.005902 0.998524 30.685882 89.578368 0.612494 0.414464 -1.064690 -0.001959 0.001593 -0.002278 0.003401 -0.007695 -0.024775 -0.012207 -0.024392 -0.032225 -0.037312 0.015030 0.022282 9.911769 6.296222 1.212425 3.140708 10.938947 1.928700 12.500138 -0.015517 23 C 2.490530 9.370605 1.656856 0.200686 31.931128 0.38339419E+03 0.87206855E+04 8.942186 6.650052 -0.182124 1.956273 0.998432 25.496112 71.718992 0.622537 0.432549 -1.055834 0.003247 0.032196 0.036544 0.048812 0.015747 0.008778 0.028655 -0.021078 -0.002232 -0.025189 -0.015366 0.040555 10.510597 5.895297 1.664194 2.710448 14.560132 2.709031 11.076362 -0.018405 24 C 2.546350 8.057344 2.109289 -0.198429 33.184075 0.44590142E+03 0.10563483E+05 9.010091 7.080507 0.097179 2.011181 0.998755 29.656547 85.949627 0.613220 0.421620 -1.059521 -0.007993 0.002927 0.016022 0.018143 -0.010575 -0.007706 -0.010945 0.049679 0.056553 -0.039043 0.013933 0.025110 10.062049 5.628669 1.404539 1.778698 16.448782 0.657487 8.108696 -0.017941 25 C 2.034131 7.034026 1.381058 0.186877 32.409828 0.37347743E+03 0.84485248E+04 9.051070 6.572217 -0.085946 1.992777 0.998741 25.374650 71.426248 0.624308 0.433701 -1.054023 0.000274 -0.047801 0.019047 0.051457 -0.008525 -0.004068 -0.019787 -0.058118 -0.017001 -0.029969 -0.011009 0.040978 10.796157 5.681296 0.610118 2.138358 16.606546 -2.739364 10.100630 -0.017138 26 C 1.429229 7.305771 0.178701 -0.196199 33.701249 0.46233910E+03 0.11070133E+05 9.137886 7.239722 0.012591 1.981767 0.998582 30.035273 87.969503 0.601727 0.425123 -1.055644 0.004210 -0.003431 -0.011734 0.012930 -0.001181 -0.015152 0.024657 0.028999 -0.025074 -0.035813 0.006089 0.029724 10.107128 5.976343 0.210620 2.588771 12.571475 -3.041584 11.773567 -0.028231 27 C 3.746582 12.900791 8.663374 -0.413343 33.592354 0.51884488E+03 0.12759654E+05 8.989781 7.475833 -0.366630 1.871667 0.996298 31.675664 93.380932 0.616583 0.403936 -1.071465 0.019222 -0.013898 0.031135 0.039141 0.002355 0.020352 -0.012960 -0.020932 0.018464 -0.028622 0.003764 0.024858 10.019472 9.182472 -0.967048 0.275362 7.302513 0.108808 13.573432 -0.007216 28 C 4.702431 12.487778 7.571543 0.688217 19.803772 0.22719361E+03 0.46373123E+04 6.990541 5.521243 -0.225773 2.000735 0.999387 21.807296 62.543547 0.596385 0.503163 -0.994031 0.000793 -0.004333 -0.020383 0.020854 0.063013 0.009967 0.014945 -0.051464 -0.101934 -0.051075 -0.036630 0.087705 7.851803 7.933475 -1.928543 -0.949486 5.123451 -0.297302 10.498484 -0.005041 29 C 3.087951 10.503862 2.459460 -0.415086 34.707347 0.51922903E+03 0.12763035E+05 9.210903 7.489475 -0.281782 1.895696 0.996677 31.686094 93.188316 0.615086 0.405112 -1.071394 -0.020662 -0.037454 -0.014620 0.045205 0.009467 0.022805 -0.008042 -0.030736 -0.006123 -0.034821 0.015335 0.019486 10.543708 8.924622 0.983992 -0.678005 11.410529 4.353521 11.295973 -0.005902 30 C 2.153437 10.946638 3.558522 0.687896 19.637166 0.22998897E+03 0.46948332E+04 6.912963 5.523408 -0.136609 2.030756 0.999576 21.594475 61.340604 0.603190 0.497438 -0.999832 -0.003588 0.005945 0.019596 0.020790 -0.045516 0.049573 -0.044837 -0.006544 0.042438 -0.054300 -0.039849 0.094149 7.719552 7.032229 0.401292 -2.083375 7.610489 3.027176 8.515938 -0.007465 31 C 2.187149 5.626183 1.894435 -0.422538 36.236604 0.52091500E+03 0.12833744E+05 9.517261 7.518604 -0.291053 1.886731 0.997873 31.991020 94.646720 0.610915 0.406948 -1.068609 -0.008575 0.045548 -0.017704 0.049614 -0.004204 0.017293 0.005299 -0.032565 0.016351 -0.028860 0.011685 0.017175 11.117768 8.402409 0.763447 -1.260517 15.419901 -4.554419 9.530994 -0.007628 32 C 1.148018 5.179292 2.856114 0.661458 20.789525 0.23162980E+03 0.47074973E+04 7.017565 5.462334 0.072619 2.099394 0.999800 21.218252 58.934749 0.623903 0.483051 -1.013451 -0.002769 -0.014482 0.026360 0.030203 0.043064 0.019414 0.061485 -0.068461 0.059327 -0.066607 -0.031112 0.097719 7.849269 8.290481 -0.517330 -0.753438 8.013387 -3.538814 7.243939 0.007493 33 C 5.117602 2.185955 0.303688 0.192979 31.045268 0.37914439E+03 0.86071060E+04 8.763303 6.614411 -0.207566 1.950326 0.998467 25.552920 72.001685 0.623512 0.432722 -1.054860 0.003040 -0.004419 0.047727 0.048028 -0.004818 0.018059 -0.007204 0.022061 0.096681 -0.028398 -0.012201 0.040600 10.115382 5.811561 0.659010 3.053594 11.074362 -0.484932 13.460223 -0.015058 34 C 7.558869 5.213628 9.885357 -0.254433 33.900275 0.48087023E+03 0.11602175E+05 9.033816 7.290361 0.110095 2.005890 0.998523 30.684776 89.575278 0.612482 0.414478 -1.064678 0.001958 -0.001599 0.002271 0.003398 -0.007699 -0.024806 -0.012198 -0.024311 -0.032256 -0.037328 0.015080 0.022248 9.911612 6.296132 1.212429 3.140641 10.938831 1.928678 12.499873 -0.015773 35 C 6.973869 5.450088 8.672671 0.200693 31.930653 0.38338743E+03 0.87204955E+04 8.942133 6.650015 -0.182110 1.956282 0.998432 25.495779 71.717961 0.622536 0.432552 -1.055832 -0.003243 -0.032205 -0.036537 0.048812 0.015739 0.008769 0.028651 -0.021060 -0.002225 -0.025188 -0.015352 0.040540 10.510547 5.895274 1.664232 2.710425 14.560117 2.709074 11.076249 -0.018405 36 C 6.918049 6.763349 8.220238 -0.198402 33.183178 0.44588609E+03 0.10563023E+05 9.009957 7.080404 0.097197 2.011202 0.998754 29.655775 85.946826 0.613223 0.421622 -1.059520 0.007994 -0.002912 -0.016032 0.018150 -0.010583 -0.007723 -0.010946 0.049677 0.056544 -0.039046 0.013922 0.025124 10.061914 5.628615 1.404591 1.778661 16.448612 0.657528 8.108514 -0.017832 37 C 7.430268 7.786667 8.948469 0.186985 32.409357 0.37346808E+03 0.84483120E+04 9.051211 6.572283 -0.086471 1.992610 0.998739 25.374386 71.426925 0.624280 0.433721 -1.054005 -0.000266 0.047793 -0.019058 0.051453 -0.008517 -0.004087 -0.019790 -0.058080 -0.016934 -0.029970 -0.010984 0.040955 10.796364 5.681381 0.610184 2.138370 16.606896 -2.739496 10.100816 -0.017395 38 C 8.035170 7.514922 10.150826 -0.196165 33.701922 0.46234687E+03 0.11070436E+05 9.138226 7.239935 0.012090 1.981608 0.998580 30.035747 87.973202 0.601695 0.425141 -1.055626 -0.004202 0.003439 0.011722 0.012919 -0.001200 -0.015156 0.024656 0.029043 -0.025189 -0.035827 0.006077 0.029750 10.107546 5.976526 0.210644 2.588867 12.572043 -3.041783 11.774071 -0.028202 39 C 5.717817 1.919902 1.666153 -0.413345 33.592809 0.51885397E+03 0.12759933E+05 8.989865 7.475903 -0.366630 1.871662 0.996298 31.675934 93.381917 0.616580 0.403937 -1.071465 -0.019219 0.013897 -0.031137 0.039141 0.002357 0.020360 -0.012957 -0.020914 0.018503 -0.028624 0.003761 0.024863 10.019569 9.182507 -0.967097 0.275368 7.302574 0.108739 13.573626 -0.007183 40 C 4.761968 2.332915 2.757984 0.688215 19.804049 0.22719754E+03 0.46373956E+04 6.990489 5.521209 -0.225669 2.000766 0.999388 21.807300 62.542829 0.596403 0.503148 -0.994042 -0.000788 0.004332 0.020384 0.020854 0.063009 0.009972 0.014952 -0.051446 -0.101931 -0.051069 -0.036631 0.087700 7.851737 7.933406 -1.928525 -0.949474 5.123402 -0.297302 10.498401 -0.005024 41 C 6.376448 4.316831 7.870067 -0.415112 34.707508 0.51923207E+03 0.12763130E+05 9.210943 7.489502 -0.281780 1.895695 0.996676 31.686214 93.188759 0.615084 0.405112 -1.071394 0.020661 0.037451 0.014617 0.045201 0.009477 0.022813 -0.008038 -0.030737 -0.006110 -0.034830 0.015347 0.019484 10.543763 8.924642 0.984011 -0.678012 11.410616 4.353563 11.296030 -0.005842 42 C 7.310962 3.874055 6.771005 0.687859 19.637083 0.22998785E+03 0.46948129E+04 6.913010 5.523444 -0.136722 2.030717 0.999576 21.594454 61.340907 0.603179 0.497446 -0.999826 0.003580 -0.005944 -0.019607 0.020799 -0.045516 0.049582 -0.044840 -0.006533 0.042464 -0.054304 -0.039855 0.094159 7.719603 7.032266 0.401303 -2.083383 7.610534 3.027202 8.516010 -0.007507 43 C 7.277250 9.194510 8.435092 -0.422665 36.240180 0.52097624E+03 0.12835655E+05 9.517877 7.519031 -0.291094 1.886685 0.997874 31.993439 94.655960 0.610898 0.406946 -1.068608 0.008588 -0.045563 0.017709 0.049632 -0.004184 0.017340 0.005333 -0.032577 0.016369 -0.028903 0.011671 0.017232 11.118538 8.403032 0.763545 -1.260718 15.420976 -4.554823 9.531605 -0.007503 44 C 8.316381 9.641401 7.473413 0.661493 20.791984 0.23166036E+03 0.47083047E+04 7.018224 5.462777 0.072575 2.099321 0.999799 21.220249 58.942733 0.623859 0.483066 -1.013437 0.002894 0.014385 -0.026315 0.030129 0.043097 0.019469 0.061584 -0.068581 0.059411 -0.066677 -0.031196 0.097873 7.850046 8.291254 -0.517358 -0.753536 8.014221 -3.539270 7.244664 0.007342 45 O 5.690378 11.792640 7.795694 -0.570486 34.783607 0.56210582E+03 0.13643690E+05 8.400191 7.332678 0.397176 2.187710 0.995753 27.402716 72.028032 0.703483 0.358706 -1.140918 -0.003815 -0.002269 0.019217 0.019724 -0.000583 0.021350 0.003827 0.004591 -0.240477 -0.083895 0.037906 0.045989 9.012883 11.227191 -3.591524 -0.224357 8.142028 -0.741564 7.669432 -0.035242 46 O 4.462962 12.856071 6.384681 -0.634252 45.657276 0.68793991E+03 0.17587121E+05 10.146464 8.147963 -0.069084 2.017869 0.993646 28.975878 78.516523 0.662038 0.361892 -1.136834 -0.008249 -0.017915 0.034882 0.040072 0.028682 0.003782 -0.006474 -0.032177 0.056667 -0.043023 0.017377 0.025645 11.670807 9.853176 -1.494740 2.922524 6.744383 -2.704852 18.414863 -0.054810 47 O 2.394371 12.021125 4.170030 -0.615734 44.051019 0.69526330E+03 0.17868319E+05 9.998943 8.284972 -0.251277 1.962583 0.992922 29.067708 79.653623 0.643736 0.370224 -1.127419 -0.011265 -0.032788 -0.012228 0.036762 -0.019137 0.027139 0.008760 -0.047490 0.011860 -0.048091 0.019519 0.028572 11.218895 8.697919 2.489261 0.652176 13.813696 5.151465 11.145069 -0.026967 48 O 7.193395 10.302762 3.877704 -0.582886 27.314712 0.45744872E+03 0.10534331E+05 6.979834 6.488098 0.783622 2.304397 0.999156 26.979229 68.824633 0.770758 0.345083 -1.153290 0.012411 -0.007668 -0.006829 0.016108 0.008026 0.004396 -0.066951 0.079842 -0.062741 -0.092824 0.041355 0.051470 7.112136 7.988585 1.286717 -1.434637 6.534895 0.338725 6.812928 -0.014330 49 O 1.472622 4.234474 3.641158 -0.551179 41.110245 0.58483298E+03 0.14321913E+05 9.411968 7.485821 0.153391 2.109271 0.995197 27.321780 71.892081 0.696079 0.359317 -1.141609 -0.041305 0.022672 -0.034102 0.058164 -0.014723 0.014598 -0.006129 -0.032520 -0.004734 -0.026852 -0.000465 0.027316 10.762136 7.877814 -2.628258 2.318268 12.745133 -6.256009 11.663462 -0.173392 50 O 6.052119 5.640929 2.838554 -0.433794 24.153150 0.36933669E+03 0.80459379E+04 6.407431 5.805237 1.154345 2.443587 0.999646 25.177540 62.057883 0.821681 0.342175 -1.158077 0.029274 -0.013970 -0.002539 0.032536 -0.012971 0.029803 0.006671 0.001264 -0.048625 -0.039550 0.008585 0.030965 6.576714 9.587464 -1.496120 0.180619 5.627514 -0.443971 4.515164 -0.254046 51 O 3.774021 3.028053 2.533833 -0.570483 34.782750 0.56208921E+03 0.13643173E+05 8.400021 7.332551 0.397318 2.187753 0.995755 27.402454 72.026809 0.703493 0.358704 -1.140921 0.003794 0.002265 -0.019221 0.019722 -0.000595 0.021358 0.003831 0.004619 -0.240472 -0.083897 0.037892 0.046004 9.012678 11.226954 -3.591431 -0.224383 8.141818 -0.741524 7.669263 -0.035270 52 O 5.001437 1.964622 3.944846 -0.634248 45.656645 0.68792934E+03 0.17586778E+05 10.146360 8.147900 -0.069090 2.017865 0.993646 28.975703 78.515805 0.662041 0.361892 -1.136834 0.008271 0.017921 -0.034881 0.040078 0.028672 0.003789 -0.006471 -0.032176 0.056646 -0.043011 0.017376 0.025635 11.670667 9.853041 -1.494690 2.922445 6.744296 -2.704784 18.414665 -0.054761 53 O 7.070028 2.799568 6.159497 -0.615741 44.051439 0.69527212E+03 0.17868604E+05 9.998999 8.285017 -0.251398 1.962545 0.992921 29.067864 79.654205 0.643735 0.370223 -1.127419 0.011238 0.032813 0.012215 0.036772 -0.019126 0.027148 0.008772 -0.047483 0.011848 -0.048093 0.019530 0.028563 11.218960 8.697970 2.489294 0.652192 13.813734 5.151491 11.145177 -0.026737 54 O 2.271004 4.517931 6.451823 -0.582891 27.314165 0.45743712E+03 0.10533993E+05 6.979741 6.488018 0.783617 2.304407 0.999155 26.978856 68.823373 0.770762 0.345083 -1.153290 -0.012425 0.007678 0.006824 0.016121 0.008030 0.004407 -0.066957 0.079833 -0.062699 -0.092826 0.041368 0.051458 7.112036 7.988475 1.286714 -1.434598 6.534806 0.338716 6.812828 -0.014142 55 O 7.991777 10.586219 6.688369 -0.550750 41.099499 0.58463713E+03 0.14315910E+05 9.410425 7.484612 0.153412 2.109331 0.995199 27.317281 71.877100 0.696130 0.359322 -1.141607 0.041376 -0.022654 0.034048 0.058176 -0.014622 0.014353 -0.006119 -0.032076 -0.004836 -0.026463 -0.000596 0.027059 10.760361 7.876493 -2.627816 2.317861 12.743076 -6.254900 11.661515 -0.175596 56 O 3.412280 9.179764 7.490973 -0.434404 24.166169 0.36958968E+03 0.80526629E+04 6.408584 5.806249 1.154723 2.443564 0.999646 25.190056 62.089257 0.821833 0.342060 -1.158198 -0.029196 0.013927 0.002550 0.032448 -0.013275 0.030196 0.007679 0.001907 -0.049988 -0.040536 0.009144 0.031392 6.577896 9.589322 -1.496353 0.180594 5.628468 -0.444083 4.515897 -0.251870 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is -1.434721 The total net atomic charge of the unit cell is 0.000002 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= 1213 The rms potential error without charges in kcal/mol is= 3.36860 The rms potential error with partial charges in kcal/mol is= 0.35906 The RRMSE value at monopole order= 0.10659 The rms potential error with partial charges and cloud penetration in kcal/mol is= 0.34552 The RRMSE value at monopole order with cloud penetration is= 0.10257 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.37235 The RRMSE value at dipole order= 0.11054 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.33776 The RRMSE value at dipole order with cloud penetration= 0.10027 ****************************************************** 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.