76 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 10.267000 0.000000 0.000000 }, { 0.000000 10.267000 0.000000 }, { 0.000000 0.000000 14.462000 }] Er 8.753439 8.753439 12.654250 2.146354 Er 1.513458 1.513458 5.423250 2.146341 Er 1.513458 8.753439 1.807750 2.146335 Er 8.753439 1.513458 9.038750 2.146336 H 9.501082 4.535961 12.602187 0.130252 H 0.765918 5.731039 5.371187 0.130252 H 5.731039 9.501082 1.755687 0.130253 H 4.535961 0.765918 8.986687 0.130251 H 0.765918 4.535961 1.859813 0.130251 H 9.501082 5.731039 9.090813 0.130254 H 4.535961 9.501082 12.706313 0.130251 H 5.731039 0.765918 5.475313 0.130253 H 0.000000 1.052367 0.000000 0.113142 H 0.000000 9.214632 7.231000 0.113140 H 9.214632 0.000000 3.615500 0.113141 H 1.052367 0.000000 10.846500 0.113142 C 9.811145 4.072919 13.346980 -0.103693 C 9.817305 2.677634 13.344087 -0.027679 C 9.375824 1.889128 12.140849 0.689134 C 0.455855 6.194081 6.115980 -0.103689 C 0.449695 7.589366 6.113087 -0.027687 C 0.891176 8.377872 4.909849 0.689153 C 6.194081 9.811145 2.500480 -0.103688 C 7.589366 9.817305 2.497587 -0.027687 C 8.377872 9.375824 1.294349 0.689159 C 4.072919 0.455855 9.731480 -0.103692 C 2.677634 0.449695 9.728587 -0.027677 C 1.889128 0.891176 8.525349 0.689138 C 0.455855 4.072919 1.115020 -0.103692 C 0.449695 2.677634 1.117913 -0.027678 C 0.891176 1.889128 2.321151 0.689138 C 9.811145 6.194081 8.346020 -0.103690 C 9.817305 7.589366 8.348913 -0.027686 C 9.375824 8.377872 9.552151 0.689158 C 4.072919 9.811145 11.961520 -0.103692 C 2.677634 9.817305 11.964413 -0.027678 C 1.889128 9.375824 13.167651 0.689133 C 6.194081 0.455855 4.730520 -0.103690 C 7.589366 0.449695 4.733413 -0.027684 C 8.377872 0.891176 5.936651 0.689151 C 0.000000 4.775182 0.000000 -0.031856 C 0.000000 6.269030 0.000000 0.704787 C 0.000000 1.981531 0.000000 -0.112972 C 0.000000 5.491818 7.231000 -0.031843 C 0.000000 3.997970 7.231000 0.704796 C 0.000000 8.285469 7.231000 -0.112975 C 5.491818 0.000000 3.615500 -0.031843 C 3.997970 0.000000 3.615500 0.704796 C 8.285469 0.000000 3.615500 -0.112976 C 4.775182 0.000000 10.846500 -0.031857 C 6.269030 0.000000 10.846500 0.704788 C 1.981531 0.000000 10.846500 -0.112973 O 9.298822 2.478454 11.032481 -0.698036 O 9.528803 6.830635 13.619588 -0.696980 O 9.121203 0.698156 12.286915 -0.702726 O 0.968178 7.788546 3.801481 -0.698020 O 0.738197 3.436365 6.388589 -0.696973 O 1.145797 9.568844 5.055915 -0.702760 O 7.788546 9.298822 0.185981 -0.698042 O 3.436365 9.528803 2.773089 -0.696985 O 9.568844 9.121203 1.440415 -0.702755 O 2.478454 0.968178 7.416981 -0.698033 O 6.830635 0.738197 10.004088 -0.696958 O 0.698156 1.145797 8.671415 -0.702733 O 0.968178 2.478454 3.429519 -0.698032 O 0.738197 6.830635 0.842411 -0.696957 O 1.145797 0.698156 2.175085 -0.702733 O 9.298822 7.788546 10.660519 -0.698042 O 9.528803 3.436365 8.073411 -0.696986 O 9.121203 9.568844 9.406085 -0.702755 O 2.478454 9.298822 14.276019 -0.698036 O 6.830635 9.528803 11.688911 -0.696980 O 0.698156 9.121203 13.021585 -0.702726 O 7.788546 0.968178 7.045019 -0.698020 O 3.436365 0.738197 4.457911 -0.696974 O 9.568844 1.145797 5.790585 -0.702761 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 Er 8.753439 8.753439 12.654250 2.146354 103.619767 0.19107339E+04 0.57564277E+05 14.507801 11.676181 2.125508 2.476876 0.999862 65.500415 143.040201 0.759837 0.267567 -1.343035 -0.005771 -0.005769 0.000001 0.008160 0.078904 -0.025383 0.025384 -0.000000 -0.396644 -0.142175 -0.002836 0.145011 17.382288 16.294083 -2.464841 1.371202 16.294090 -1.371202 19.558692 -0.000094 2 Er 1.513458 1.513458 5.423250 2.146341 103.624694 0.19108500E+04 0.57568704E+05 14.508273 11.676560 2.124996 2.476709 0.999862 65.501500 143.044154 0.759822 0.267568 -1.343032 0.005740 0.005739 0.000001 0.008117 0.079083 0.025387 -0.025386 -0.000001 -0.396747 -0.142220 -0.002987 0.145208 17.382837 16.294902 -2.464302 -1.371008 16.294901 1.371008 19.558708 -0.000097 3 Er 1.513458 8.753439 1.807750 2.146335 103.622349 0.19107955E+04 0.57566625E+05 14.508037 11.676372 2.125328 2.476818 0.999862 65.501159 143.042643 0.759830 0.267567 -1.343034 0.005778 -0.005743 -0.000006 0.008146 -0.079017 -0.025374 -0.025379 0.000037 -0.396690 -0.142192 -0.002940 0.145132 17.382562 16.294227 2.464568 1.370980 16.294748 1.371230 19.558711 -0.000085 4 Er 8.753439 1.513458 9.038750 2.146336 103.622367 0.19107954E+04 0.57566619E+05 14.508040 11.676372 2.125325 2.476817 0.999862 65.501145 143.042615 0.759830 0.267567 -1.343034 -0.005741 0.005779 0.000005 0.008146 -0.079017 0.025378 0.025375 -0.000037 -0.396689 -0.142191 -0.002941 0.145132 17.382569 16.294751 2.464576 -1.371230 16.294240 -1.370985 19.558716 -0.000095 5 H 9.501082 4.535961 12.602187 0.130252 1.109682 0.81531464E+01 0.80116009E+02 1.744940 1.650802 -1.134873 2.354638 0.996736 3.417538 9.453654 0.497297 1.253418 -0.715338 -0.012162 0.020100 -0.033794 0.041158 0.001457 0.006453 -0.009032 -0.000110 0.019723 -0.011496 -0.001911 0.013406 1.776057 1.399508 -0.119653 0.234271 1.915040 -0.285628 2.013623 -0.000027 6 H 0.765918 5.731039 5.371187 0.130252 1.109658 0.81529170E+01 0.80113117E+02 1.744910 1.650775 -1.134846 2.354653 0.996736 3.417489 9.453452 0.497303 1.253412 -0.715340 0.012163 -0.020102 -0.033794 0.041158 0.001457 -0.006454 0.009032 -0.000109 0.019724 -0.011496 -0.001911 0.013407 1.776026 1.399488 -0.119650 -0.234266 1.915004 0.285622 2.013587 -0.000026 7 H 5.731039 9.501082 1.755687 0.130253 1.109666 0.81529920E+01 0.80114076E+02 1.744922 1.650785 -1.134853 2.354649 0.996736 3.417502 9.453516 0.497301 1.253416 -0.715339 -0.020102 -0.012162 -0.033793 0.041158 -0.001457 0.009032 0.006453 0.000110 0.019722 -0.011495 -0.001911 0.013406 1.776038 1.915017 0.119651 0.285625 1.399495 0.234268 2.013602 -0.000027 8 H 4.535961 0.765918 8.986687 0.130251 1.109661 0.81529473E+01 0.80113516E+02 1.744916 1.650780 -1.134845 2.354652 0.996737 3.417497 9.453491 0.497302 1.253416 -0.715339 0.020100 0.012162 -0.033794 0.041158 -0.001457 -0.009033 -0.006453 0.000108 0.019725 -0.011496 -0.001911 0.013407 1.776032 1.915011 0.119650 -0.285622 1.399491 -0.234266 2.013592 -0.000026 9 H 0.765918 4.535961 1.859813 0.130251 1.109664 0.81529745E+01 0.80113819E+02 1.744916 1.650780 -1.134853 2.354648 0.996736 3.417502 9.453495 0.497303 1.253411 -0.715340 0.012163 0.020100 0.033794 0.041158 -0.001457 0.006454 0.009032 -0.000108 0.019724 -0.011496 -0.001911 0.013407 1.776032 1.399491 0.119650 0.234266 1.915011 0.285622 2.013592 -0.000026 10 H 9.501082 5.731039 9.090813 0.130254 1.109665 0.81529909E+01 0.80114133E+02 1.744928 1.650791 -1.134851 2.354652 0.996736 3.417504 9.453553 0.497297 1.253425 -0.715337 -0.012162 -0.020102 0.033794 0.041158 -0.001457 -0.006453 -0.009032 -0.000110 0.019721 -0.011495 -0.001911 0.013406 1.776045 1.399500 0.119652 -0.234270 1.915024 -0.285626 2.013610 -0.000027 11 H 4.535961 9.501082 12.706313 0.130251 1.109677 0.81530990E+01 0.80115409E+02 1.744934 1.650797 -1.134865 2.354643 0.996736 3.417527 9.453609 0.497298 1.253417 -0.715339 0.020100 -0.012162 0.033794 0.041158 0.001457 0.009032 -0.006453 0.000109 0.019723 -0.011495 -0.001911 0.013406 1.776051 1.915033 -0.119652 0.285626 1.399504 -0.234270 2.013615 -0.000027 12 H 5.731039 0.765918 5.475313 0.130253 1.109652 0.81528656E+01 0.80112499E+02 1.744906 1.650771 -1.134841 2.354656 0.996737 3.417479 9.453423 0.497303 1.253415 -0.715339 -0.020102 0.012163 0.033794 0.041159 0.001457 -0.009032 0.006454 0.000109 0.019724 -0.011496 -0.001911 0.013407 1.776021 1.914999 -0.119649 -0.285621 1.399485 0.234265 2.013581 -0.000026 13 H 0.000000 1.052367 0.000000 0.113142 0.955414 0.69700163E+01 0.67765140E+02 1.738122 1.646131 -1.538889 2.146023 0.991781 4.060263 12.264176 0.432123 1.457895 -0.669426 0.000000 -0.034459 0.000000 0.034459 -0.000000 -0.005483 -0.000001 -0.007173 -0.001822 -0.007589 0.003699 0.003890 1.795939 1.386721 -0.000001 0.026242 2.377107 -0.000001 1.623988 -0.000022 14 H 0.000000 9.214632 7.231000 0.113140 0.955416 0.69700394E+01 0.67765427E+02 1.738125 1.646134 -1.538883 2.146025 0.991781 4.060279 12.264234 0.432122 1.457895 -0.669426 0.000001 0.034459 -0.000000 0.034459 -0.000000 0.005482 -0.000000 -0.007173 -0.001819 -0.007588 0.003698 0.003890 1.795941 1.386724 0.000001 -0.026244 2.377106 -0.000001 1.623994 -0.000023 15 H 9.214632 0.000000 3.615500 0.113141 0.955417 0.69700443E+01 0.67765485E+02 1.738125 1.646134 -1.538883 2.146025 0.991781 4.060280 12.264237 0.432123 1.457894 -0.669426 0.034459 0.000000 0.000000 0.034459 -0.000000 0.000001 -0.005482 0.007173 -0.001819 -0.007588 0.003698 0.003890 1.795941 2.377106 0.000001 0.000001 1.386724 0.026244 1.623994 -0.000023 16 H 1.052367 0.000000 10.846500 0.113142 0.955415 0.69700226E+01 0.67765210E+02 1.738122 1.646131 -1.538889 2.146023 0.991781 4.060264 12.264176 0.432123 1.457894 -0.669426 -0.034459 0.000001 -0.000000 0.034459 0.000000 0.000001 0.005483 0.007173 -0.001822 -0.007589 0.003699 0.003890 1.795939 2.377106 -0.000001 0.000001 1.386721 -0.026242 1.623989 -0.000023 17 C 9.811145 4.072919 13.346980 -0.103693 35.807537 0.42921041E+03 0.10079750E+05 9.536897 6.982644 -0.077622 1.948471 0.999418 29.330636 84.860363 0.612246 0.425991 -1.055932 0.009540 -0.009447 0.011502 0.017679 -0.002966 -0.018930 -0.024682 0.070734 0.015867 -0.050584 0.007151 0.043433 11.554973 5.345139 0.817262 1.967783 18.646312 2.872353 10.673468 -0.000090 18 C 9.817305 2.677634 13.344087 -0.027679 38.322312 0.42230124E+03 0.97562211E+04 9.746771 6.748699 0.192995 2.074062 0.999341 26.622852 73.379577 0.655538 0.404435 -1.083010 0.014840 0.027629 0.038875 0.049948 0.004550 -0.007302 -0.017757 0.003705 -0.006826 -0.019490 -0.000827 0.020317 12.339774 5.717564 0.888829 3.073395 16.470408 3.261932 14.831350 -0.000023 19 C 9.375824 1.889128 12.140849 0.689134 21.545802 0.22170065E+03 0.44808192E+04 7.282631 5.387292 -0.226385 2.006759 0.998969 21.407786 60.354916 0.617320 0.490914 -1.003918 -0.022419 -0.034036 -0.058695 0.071457 -0.043203 -0.040133 -0.018634 0.149770 -0.222278 -0.096453 -0.032842 0.129295 8.644388 4.668684 1.410861 1.471251 9.799830 1.609118 11.464649 -0.000033 20 C 0.455855 6.194081 6.115980 -0.103689 35.807159 0.42920581E+03 0.10079608E+05 9.536813 6.982596 -0.077599 1.948481 0.999418 29.330435 84.859434 0.612250 0.425990 -1.055934 -0.009537 0.009446 0.011503 0.017677 -0.002969 0.018929 0.024684 0.070730 0.015854 -0.050583 0.007152 0.043431 11.554849 5.345095 0.817257 -1.967763 18.646080 -2.872313 10.673372 -0.000093 21 C 0.449695 7.589366 6.113087 -0.027687 38.322556 0.42230426E+03 0.97563070E+04 9.746801 6.748716 0.193009 2.074065 0.999341 26.622957 73.379897 0.655538 0.404434 -1.083010 -0.014838 -0.027629 0.038879 0.049951 0.004553 0.007300 0.017756 0.003698 -0.006834 -0.019487 -0.000829 0.020316 12.339814 5.717575 0.888841 -3.073403 16.470443 -3.261964 14.831426 -0.000021 22 C 0.891176 8.377872 4.909849 0.689153 21.545594 0.22169570E+03 0.44806974E+04 7.282615 5.387255 -0.226365 2.006773 0.998969 21.407528 60.354188 0.617318 0.490918 -1.003915 0.022428 0.034044 -0.058694 0.071463 -0.043201 0.040132 0.018635 0.149774 -0.222277 -0.096453 -0.032842 0.129295 8.644385 4.668657 1.410841 -1.471225 9.799824 -1.609035 11.464675 -0.000034 23 C 6.194081 9.811145 2.500480 -0.103688 35.807143 0.42920592E+03 0.10079614E+05 9.536816 6.982602 -0.077604 1.948479 0.999418 29.330445 84.859547 0.612249 0.425991 -1.055933 0.009445 0.009540 0.011501 0.017678 0.002967 0.024684 -0.018931 -0.070729 0.015853 -0.050583 0.007150 0.043432 11.554844 18.646051 -0.817247 -2.872290 5.345097 1.967768 10.673384 -0.000096 24 C 7.589366 9.817305 2.497587 -0.027687 38.322512 0.42230414E+03 0.97563042E+04 9.746797 6.748719 0.193005 2.074064 0.999341 26.622948 73.379886 0.655537 0.404435 -1.083010 -0.027629 0.014841 0.038877 0.049951 -0.004552 0.017756 -0.007300 -0.003698 -0.006825 -0.019487 -0.000829 0.020316 12.339797 16.470394 -0.888829 -3.261909 5.717581 3.073415 14.831415 -0.000020 25 C 8.377872 9.375824 1.294349 0.689159 21.545482 0.22169500E+03 0.44806744E+04 7.282560 5.387226 -0.226469 2.006739 0.998969 21.407443 60.353663 0.617323 0.490914 -1.003918 0.034043 -0.022420 -0.058699 0.071464 0.043203 0.018635 -0.040133 -0.149768 -0.222280 -0.096454 -0.032840 0.129294 8.644307 9.799737 -1.410842 -1.609016 4.668637 1.471228 11.464546 -0.000034 26 C 4.072919 0.455855 9.731480 -0.103692 35.807300 0.42920732E+03 0.10079654E+05 9.536841 6.982610 -0.077594 1.948481 0.999418 29.330497 84.859692 0.612249 0.425990 -1.055934 -0.009448 -0.009537 0.011503 0.017679 0.002965 -0.024682 0.018928 -0.070738 0.015869 -0.050585 0.007152 0.043433 11.554903 18.646202 -0.817263 2.872345 5.345111 -1.967767 10.673396 -0.000087 27 C 2.677634 0.449695 9.728587 -0.027677 38.322080 0.42229854E+03 0.97561382E+04 9.746717 6.748667 0.193016 2.074070 0.999341 26.622756 73.379111 0.655541 0.404434 -1.083011 0.027629 -0.014836 0.038877 0.049948 -0.004551 -0.017757 0.007301 -0.003704 -0.006831 -0.019490 -0.000826 0.020317 12.339707 16.470331 -0.888830 3.261943 5.717527 -3.073360 14.831262 -0.000026 28 C 1.889128 0.891176 8.525349 0.689138 21.545626 0.22169814E+03 0.44807572E+04 7.282603 5.387269 -0.226325 2.006782 0.998969 21.407675 60.354598 0.617320 0.490915 -1.003917 -0.034035 0.022427 -0.058695 0.071459 0.043202 -0.018634 0.040131 -0.149775 -0.222275 -0.096452 -0.032843 0.129295 8.644359 9.799790 -1.410839 1.609098 4.668656 -1.471224 11.464632 -0.000034 29 C 0.455855 4.072919 1.115020 -0.103692 35.807341 0.42920785E+03 0.10079669E+05 9.536844 6.982611 -0.077596 1.948480 0.999418 29.330530 84.859784 0.612249 0.425990 -1.055934 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1.993774 0.997065 30.936073 85.858648 0.627504 0.373090 -1.123936 0.009196 -0.096424 0.002304 0.096888 0.033353 0.027663 -0.007570 0.141026 -0.259943 -0.092758 -0.031626 0.124384 11.753425 8.419058 -2.654377 -0.691409 17.957149 0.394760 8.884067 -0.000017 71 O 2.478454 9.298822 14.276019 -0.698036 39.288307 0.57893704E+03 0.14170083E+05 9.100625 7.393004 0.398340 2.143505 0.997946 29.396485 77.839836 0.706843 0.354031 -1.143548 0.035414 0.035247 -0.085168 0.098743 -0.021923 0.049061 0.038567 -0.065592 -0.001376 -0.082598 0.023026 0.059572 10.350961 8.165297 0.152890 1.346965 5.791337 -0.967725 17.096249 -0.000059 72 O 6.830635 9.528803 11.688911 -0.696980 42.375969 0.60588816E+03 0.15021584E+05 9.678881 7.623944 0.273535 2.100987 0.997411 29.741933 79.645934 0.686728 0.359748 -1.137296 -0.066560 0.072839 -0.038759 0.106009 -0.014769 0.013275 0.048678 -0.101552 0.160433 -0.083045 -0.006589 0.089634 11.502136 16.094671 -3.287697 5.042691 7.650005 -2.789776 10.761731 -0.000062 73 O 0.698156 9.121203 13.021585 -0.702726 46.604125 0.74316707E+03 0.19442926E+05 10.388441 8.598785 -0.024991 1.993761 0.997063 30.935731 85.857836 0.627497 0.373095 -1.123932 0.096407 0.009206 0.002298 0.096872 -0.033368 0.007580 0.027653 -0.140951 -0.259986 -0.092773 -0.031588 0.124361 11.753323 17.956796 2.654298 -0.394889 8.419068 -0.691437 8.884104 -0.000017 74 O 7.788546 0.968178 7.045019 -0.698020 39.288082 0.57892334E+03 0.14169669E+05 9.100622 7.392935 0.398150 2.143456 0.997948 29.396049 77.838546 0.706844 0.354033 -1.143547 -0.035399 -0.035231 -0.085167 0.098731 -0.021919 -0.049043 -0.038559 -0.065577 -0.001319 -0.082574 0.023014 0.059560 10.351027 8.165225 0.152855 -1.347044 5.791277 0.967684 17.096580 -0.000058 75 O 3.436365 0.738197 4.457911 -0.696974 42.374906 0.60587839E+03 0.15021281E+05 9.678719 7.623879 0.273838 2.101083 0.997408 29.741826 79.645477 0.686731 0.359747 -1.137296 0.066541 -0.072833 -0.038762 0.105995 -0.014756 -0.013272 -0.048682 -0.101531 0.160426 -0.083028 -0.006604 0.089633 11.501891 16.094470 -3.287458 -5.042493 7.649757 2.789556 10.761447 -0.000063 76 O 9.568844 1.145797 5.790585 -0.702761 46.606707 0.74320434E+03 0.19444155E+05 10.388789 8.598977 -0.025019 1.993735 0.997066 30.936588 85.860914 0.627493 0.373093 -1.123933 -0.096426 -0.009171 0.002300 0.096888 -0.033335 -0.007567 -0.027667 -0.141047 -0.259941 -0.092757 -0.031630 0.124387 11.753771 17.957779 2.654339 0.394729 8.419214 0.691424 8.884320 -0.000018 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is -0.003446 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= 113204 The rms potential error without charges in kcal/mol is= 2.94737 The rms potential error with partial charges in kcal/mol is= 1.27782 The RRMSE value at monopole order= 0.43355 The rms potential error with partial charges and cloud penetration in kcal/mol is= 1.25991 The RRMSE value at monopole order with cloud penetration is= 0.42747 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.56172 The RRMSE value at dipole order= 0.19058 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.54191 The RRMSE value at dipole order with cloud penetration= 0.18386 ****************************************************** 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.