100 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 9.629200 0.000000 0.000000 }, { 0.000000 11.100600 0.000000 }, { 0.000000 -0.298155 16.023526 }] Y 7.601483 5.601591 0.154787 1.864553 Y 2.786883 10.900232 7.856976 1.864553 Y 2.027717 5.200854 15.868739 1.864553 Y 6.842317 -0.097787 8.166550 1.864553 H 1.558005 3.879266 12.370162 0.103594 H 1.792957 2.608266 10.460158 0.114947 H 7.515591 2.953740 9.731087 0.109154 H 7.260417 4.215711 11.649103 0.120471 H 1.952802 1.126982 0.522367 0.121916 H 7.636919 0.868699 15.775161 0.121340 H 6.372605 1.223801 11.665127 0.103594 H 6.607557 2.494802 13.575131 0.114947 H 2.700991 2.149328 14.304202 0.109155 H 2.445817 0.887357 12.386186 0.120471 H 6.767402 4.274241 7.489396 0.121915 H 2.822319 4.234368 8.260128 0.121340 H 8.071195 6.923179 3.653364 0.103594 H 7.836243 8.194179 5.563368 0.114947 H 2.113609 7.848705 6.292439 0.109154 H 2.368783 6.586734 4.374423 0.120471 H 7.676398 9.675463 15.501159 0.121915 H 1.992281 9.933746 0.248365 0.121340 H 3.256595 9.578644 4.358399 0.103594 H 3.021643 8.307643 2.448395 0.114947 H 6.928209 8.653117 1.719324 0.109154 H 7.183383 9.915088 3.637340 0.120471 H 2.861798 6.528204 8.534130 0.121916 H 6.806881 6.568077 7.763398 0.121340 C 9.193960 4.131296 12.248383 -0.029246 C 0.809816 3.674566 11.857409 -0.106879 C 0.951365 2.917762 10.710125 -0.092771 C 9.477059 2.617055 9.928177 -0.033330 C 8.252224 3.121242 10.274285 -0.118758 C 8.097194 3.876877 11.424774 -0.092527 C 8.963822 4.781287 13.587950 0.637277 C -0.016370 1.669708 8.760062 0.657952 C -0.013481 1.383662 0.150621 -0.028557 C 1.168985 0.673602 0.309254 -0.107708 C 8.435179 0.401795 15.871303 -0.107051 C -0.012518 2.884961 0.302845 0.644653 C 4.379360 0.971772 11.786906 -0.029246 C 5.624416 1.428502 12.177880 -0.106879 C 5.765965 2.185306 13.325164 -0.092771 C 4.662459 2.486013 14.107112 -0.033330 C 3.437624 1.981825 13.761004 -0.118758 C 3.282594 1.226191 12.610515 -0.092527 C 4.149222 0.321781 10.447339 0.637277 C 4.798230 3.433360 15.275227 0.657952 C 4.801119 4.017560 7.861142 -0.028557 C 5.983585 4.727620 7.702509 -0.107708 C 3.620579 4.701272 8.163986 -0.107051 C 4.802082 2.516261 7.708918 0.644654 C 0.435240 6.671149 3.775143 -0.029246 C 8.819384 7.127879 4.166117 -0.106879 C 8.677835 7.884683 5.313401 -0.092771 C 0.152141 8.185390 6.095349 -0.033330 C 1.376976 7.681203 5.749241 -0.118758 C 1.532006 6.925568 4.598752 -0.092527 C 0.665378 6.021158 2.435576 0.637277 C 0.016370 9.132737 7.263464 0.657952 C 0.013481 9.418783 15.872905 -0.028558 C 8.460215 10.128843 15.714272 -0.107703 C 1.194021 10.400650 0.152223 -0.107047 C 0.012518 7.917484 15.720681 0.644653 C 5.249840 9.830673 4.236620 -0.029246 C 4.004784 9.373943 3.845646 -0.106879 C 3.863235 8.617139 2.698362 -0.092771 C 4.966741 8.316432 1.916414 -0.033331 C 6.191576 8.820620 2.262522 -0.118758 C 6.346606 9.576254 3.413011 -0.092526 C 5.479978 10.480664 5.576187 0.637277 C 4.830970 7.369085 0.748299 0.657952 C 4.828081 6.784885 8.162384 -0.028558 C 3.645615 6.074825 8.321017 -0.107703 C 6.008621 6.101173 7.859540 -0.107047 C 4.827118 8.286184 8.314608 0.644653 O 7.803504 5.153549 13.865157 -0.568367 O 0.285987 4.869406 14.400343 -0.686400 O 8.581543 1.358368 8.131939 -0.633688 O 1.127579 1.247254 8.495673 -0.623816 O 8.479474 3.453796 0.336494 -0.648811 O 1.090988 3.453468 0.354120 -0.617952 O 2.988904 -0.050481 10.170132 -0.568367 O 5.100587 0.233662 9.634946 -0.686400 O 3.766943 3.744700 15.903350 -0.633688 O 5.942179 3.855813 15.539616 -0.623817 O 3.664874 1.947427 7.675269 -0.648812 O 5.905588 1.947755 7.657643 -0.617952 O 1.825696 5.648896 2.158369 -0.568367 O 9.343213 5.933039 1.623183 -0.686400 O 1.047657 9.444077 7.891587 -0.633688 O 8.501621 9.555191 7.527853 -0.623816 O 1.149726 7.348649 15.687032 -0.648811 O 8.538212 7.348977 15.669406 -0.617952 O 6.640296 10.852926 5.853394 -0.568367 O 4.528613 10.568783 6.388580 -0.686400 O 5.862257 7.057745 0.120176 -0.633688 O 3.687021 6.946632 0.483910 -0.623816 O 5.964326 8.855018 8.348257 -0.648811 O 3.723612 8.854690 8.365883 -0.617952 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 Y 7.601483 5.601591 0.154787 1.864553 187.423177 0.40419726E+04 0.15428160E+06 24.859422 19.658207 0.201292 1.795976 0.999696 70.272564 202.931951 0.447569 0.358530 -1.188213 -0.042931 -0.006761 0.036923 0.057028 0.008436 -0.062757 -0.064383 -0.087153 0.496082 -0.139446 -0.056681 0.196127 30.279561 35.448974 1.544172 2.908963 32.377125 7.127389 23.012585 0.000014 2 Y 2.786883 10.900232 7.856976 1.864553 187.423156 0.40419724E+04 0.15428160E+06 24.859420 19.658206 0.201292 1.795976 0.999696 70.272563 202.931941 0.447569 0.358530 -1.188213 -0.042931 0.006761 -0.036923 0.057027 -0.008436 0.062757 -0.064383 -0.087153 0.496082 -0.139446 -0.056681 0.196127 30.279558 35.448964 -1.544178 -2.908969 32.377121 7.127393 23.012587 0.000018 3 Y 2.027717 5.200854 15.868739 1.864553 187.423173 0.40419725E+04 0.15428160E+06 24.859421 19.658206 0.201292 1.795976 0.999696 70.272565 202.931950 0.447569 0.358530 -1.188213 0.042931 0.006761 -0.036923 0.057028 0.008436 -0.062757 -0.064383 -0.087153 0.496082 -0.139446 -0.056681 0.196127 30.279560 35.448973 1.544172 2.908965 32.377123 7.127388 23.012584 0.000017 4 Y 6.842317 -0.097787 8.166550 1.864553 187.423174 0.40419731E+04 0.15428163E+06 24.859421 19.658208 0.201292 1.795976 0.999696 70.272567 202.931957 0.447569 0.358530 -1.188213 0.042931 -0.006761 0.036923 0.057027 -0.008436 0.062757 -0.064383 -0.087152 0.496082 -0.139446 -0.056681 0.196127 30.279559 35.448967 -1.544179 -2.908969 32.377122 7.127394 23.012589 0.000017 5 H 1.558005 3.879266 12.370162 0.103594 1.196484 0.89731738E+01 0.89959253E+02 1.799984 1.704768 -1.163121 2.315169 0.996412 3.562745 9.828167 0.503026 1.214551 -0.723821 0.029912 0.008501 0.014977 0.034515 0.004186 0.001457 0.006702 0.018899 -0.012349 -0.012898 -0.000017 0.012914 1.831017 2.139853 0.076094 0.426734 1.484719 0.160616 1.868479 -0.000000 6 H 1.792957 2.608266 10.460158 0.114947 1.070790 0.77067911E+01 0.75703833E+02 1.784306 1.663832 -1.247550 2.289980 0.994303 3.720107 10.760818 0.462898 1.347027 -0.692992 0.035768 -0.011934 -0.011014 0.039282 -0.001303 -0.001762 0.006348 0.023158 -0.014948 -0.013707 -0.000689 0.014396 1.845997 2.353755 -0.338615 -0.241279 1.543694 0.127949 1.640541 0.000001 7 H 7.515591 2.953740 9.731087 0.109154 1.045268 0.74180473E+01 0.72249411E+02 1.755072 1.629729 -1.297750 2.257363 0.994146 3.807358 11.003276 0.468370 1.342679 -0.692840 -0.029886 0.000700 -0.021602 0.036882 -0.003129 0.001154 0.004138 0.025871 -0.002528 -0.014235 0.000474 0.013761 1.822398 2.136379 0.087653 0.505488 1.448858 0.119511 1.881956 0.000001 8 H 7.260417 4.215711 11.649103 0.120471 1.137036 0.85079320E+01 0.84202706E+02 1.753696 1.672807 -1.010059 2.405786 0.997948 3.395644 9.319834 0.501770 1.233386 -0.720738 -0.037621 0.016736 0.005855 0.041590 -0.008960 0.003948 0.005006 0.020940 -0.018578 -0.014945 -0.002108 0.017053 1.775595 2.168583 -0.239634 -0.184797 1.532814 0.102725 1.625389 0.000001 9 H 1.952802 1.126982 0.522367 0.121916 1.080202 0.78606294E+01 0.76017673E+02 1.673964 1.590883 -0.874943 2.470202 0.999151 3.274246 8.786752 0.524564 1.207398 -0.727014 0.035625 0.018385 0.010252 0.041379 0.001767 0.006988 0.004802 0.016762 -0.041135 -0.016553 -0.000711 0.017264 1.697158 1.953991 0.352989 0.102617 1.757881 0.015131 1.379602 0.000001 10 H 7.636919 0.868699 15.775161 0.121340 1.067021 0.76564596E+01 0.73995937E+02 1.693313 1.593788 -0.983886 2.418677 0.998106 3.375729 9.233648 0.509404 1.244126 -0.717314 -0.035718 0.018208 -0.002018 0.040142 -0.001978 0.002574 0.000529 0.013192 -0.044843 -0.015205 0.000638 0.014567 1.733036 2.038775 -0.418943 0.154214 1.797870 -0.118793 1.362463 0.000000 11 H 6.372605 1.223801 11.665127 0.103594 1.196483 0.89731700E+01 0.89959207E+02 1.799984 1.704768 -1.163120 2.315170 0.996412 3.562744 9.828164 0.503026 1.214551 -0.723821 0.029912 -0.008501 -0.014977 0.034515 -0.004186 -0.001457 0.006702 0.018899 -0.012349 -0.012898 -0.000017 0.012914 1.831016 2.139852 -0.076094 -0.426734 1.484719 0.160616 1.868478 0.000000 12 H 6.607557 2.494802 13.575131 0.114947 1.070790 0.77067962E+01 0.75703893E+02 1.784306 1.663832 -1.247550 2.289980 0.994303 3.720108 10.760820 0.462898 1.347027 -0.692992 0.035768 0.011934 0.011014 0.039282 0.001303 0.001762 0.006348 0.023158 -0.014948 -0.013707 -0.000689 0.014396 1.845997 2.353756 0.338615 0.241279 1.543694 0.127949 1.640541 0.000001 13 H 2.700991 2.149328 14.304202 0.109155 1.045268 0.74180489E+01 0.72249431E+02 1.755072 1.629729 -1.297751 2.257363 0.994146 3.807358 11.003277 0.468370 1.342679 -0.692840 -0.029886 -0.000700 0.021602 0.036882 0.003129 -0.001154 0.004138 0.025871 -0.002528 -0.014235 0.000474 0.013761 1.822398 2.136378 -0.087654 -0.505488 1.448859 0.119512 1.881956 0.000001 14 H 2.445817 0.887357 12.386186 0.120471 1.137036 0.85079268E+01 0.84202646E+02 1.753696 1.672807 -1.010058 2.405786 0.997948 3.395643 9.319832 0.501770 1.233387 -0.720738 -0.037621 -0.016736 -0.005855 0.041590 0.008960 -0.003948 0.005006 0.020940 -0.018578 -0.014945 -0.002108 0.017053 1.775595 2.168583 0.239634 0.184798 1.532814 0.102725 1.625389 0.000001 15 H 6.767402 4.274241 7.489396 0.121915 1.080201 0.78606257E+01 0.76017627E+02 1.673963 1.590883 -0.874942 2.470202 0.999151 3.274246 8.786751 0.524564 1.207398 -0.727014 0.035625 -0.018385 -0.010252 0.041379 -0.001767 -0.006988 0.004802 0.016762 -0.041135 -0.016552 -0.000711 0.017264 1.697158 1.953991 -0.352989 -0.102617 1.757880 0.015131 1.379601 0.000001 16 H 2.822319 4.234368 8.260128 0.121340 1.067020 0.76564540E+01 0.73995871E+02 1.693312 1.593787 -0.983885 2.418677 0.998106 3.375728 9.233645 0.509404 1.244126 -0.717314 -0.035718 -0.018208 0.002018 0.040142 0.001978 -0.002574 0.000529 0.013192 -0.044843 -0.015205 0.000638 0.014567 1.733035 2.038774 0.418942 -0.154214 1.797869 -0.118793 1.362463 0.000000 17 H 8.071195 6.923179 3.653364 0.103594 1.196484 0.89731738E+01 0.89959255E+02 1.799984 1.704768 -1.163121 2.315169 0.996412 3.562745 9.828168 0.503026 1.214552 -0.723821 -0.029912 -0.008500 -0.014977 0.034515 0.004186 0.001457 0.006702 0.018899 -0.012349 -0.012898 -0.000017 0.012914 1.831017 2.139853 0.076094 0.426734 1.484719 0.160616 1.868479 -0.000000 18 H 7.836243 8.194179 5.563368 0.114947 1.070790 0.77067916E+01 0.75703842E+02 1.784306 1.663832 -1.247550 2.289980 0.994303 3.720107 10.760819 0.462898 1.347027 -0.692992 -0.035768 0.011934 0.011014 0.039282 -0.001303 -0.001762 0.006348 0.023158 -0.014948 -0.013707 -0.000689 0.014396 1.845997 2.353756 -0.338615 -0.241279 1.543694 0.127949 1.640541 0.000001 19 H 2.113609 7.848705 6.292439 0.109154 1.045268 0.74180501E+01 0.72249447E+02 1.755073 1.629729 -1.297751 2.257363 0.994145 3.807359 11.003281 0.468370 1.342680 -0.692840 0.029886 -0.000700 0.021602 0.036882 -0.003129 0.001154 0.004138 0.025871 -0.002528 -0.014235 0.000474 0.013761 1.822398 2.136380 0.087653 0.505488 1.448859 0.119511 1.881957 0.000001 20 H 2.368783 6.586734 4.374423 0.120471 1.137036 0.85079334E+01 0.84202725E+02 1.753697 1.672808 -1.010059 2.405786 0.997948 3.395644 9.319835 0.501770 1.233387 -0.720738 0.037621 -0.016736 -0.005855 0.041590 -0.008959 0.003948 0.005006 0.020940 -0.018578 -0.014945 -0.002108 0.017053 1.775596 2.168584 -0.239634 -0.184798 1.532814 0.102725 1.625389 0.000001 21 H 7.676398 9.675463 15.501159 0.121915 1.080204 0.78606463E+01 0.76017876E+02 1.673966 1.590885 -0.874944 2.470202 0.999151 3.274248 8.786759 0.524564 1.207398 -0.727014 -0.035625 -0.018385 -0.010252 0.041379 0.001767 0.006988 0.004802 0.016762 -0.041135 -0.016553 -0.000711 0.017264 1.697160 1.953994 0.352991 0.102617 1.757884 0.015131 1.379603 0.000001 22 H 1.992281 9.933746 0.248365 0.121340 1.067023 0.76564741E+01 0.73996109E+02 1.693314 1.593789 -0.983886 2.418676 0.998106 3.375731 9.233654 0.509404 1.244125 -0.717314 0.035718 -0.018208 0.002018 0.040142 -0.001979 0.002574 0.000529 0.013192 -0.044843 -0.015205 0.000638 0.014567 1.733038 2.038777 -0.418944 0.154214 1.797872 -0.118794 1.362464 0.000000 23 H 3.256595 9.578644 4.358399 0.103594 1.196483 0.89731713E+01 0.89959224E+02 1.799984 1.704768 -1.163121 2.315170 0.996412 3.562744 9.828165 0.503026 1.214552 -0.723821 -0.029912 0.008501 0.014977 0.034515 -0.004186 -0.001457 0.006702 0.018899 -0.012349 -0.012898 -0.000017 0.012914 1.831017 2.139852 -0.076094 -0.426734 1.484720 0.160617 1.868479 -0.000000 24 H 3.021643 8.307643 2.448395 0.114947 1.070790 0.77067948E+01 0.75703880E+02 1.784307 1.663832 -1.247550 2.289980 0.994303 3.720108 10.760822 0.462898 1.347027 -0.692992 -0.035768 -0.011934 -0.011014 0.039282 0.001303 0.001762 0.006348 0.023158 -0.014948 -0.013707 -0.000689 0.014396 1.845997 2.353756 0.338615 0.241279 1.543694 0.127949 1.640541 0.000001 25 H 6.928209 8.653117 1.719324 0.109154 1.045268 0.74180504E+01 0.72249453E+02 1.755073 1.629729 -1.297751 2.257363 0.994146 3.807359 11.003282 0.468370 1.342680 -0.692840 0.029886 0.000700 -0.021602 0.036882 0.003129 -0.001154 0.004138 0.025871 -0.002528 -0.014235 0.000474 0.013761 1.822399 2.136379 -0.087654 -0.505488 1.448859 0.119512 1.881957 0.000001 26 H 7.183383 9.915088 3.637340 0.120471 1.137036 0.85079322E+01 0.84202708E+02 1.753696 1.672807 -1.010059 2.405786 0.997948 3.395644 9.319834 0.501770 1.233386 -0.720738 0.037621 0.016736 0.005855 0.041590 0.008959 -0.003948 0.005006 0.020940 -0.018578 -0.014945 -0.002108 0.017053 1.775595 2.168583 0.239634 0.184798 1.532814 0.102725 1.625389 0.000001 27 H 2.861798 6.528204 8.534130 0.121916 1.080204 0.78606455E+01 0.76017864E+02 1.673965 1.590884 -0.874944 2.470202 0.999151 3.274249 8.786761 0.524564 1.207397 -0.727014 -0.035625 0.018385 0.010252 0.041379 -0.001767 -0.006988 0.004802 0.016762 -0.041135 -0.016553 -0.000711 0.017264 1.697160 1.953994 -0.352990 -0.102617 1.757882 0.015131 1.379602 0.000001 28 H 6.806881 6.568077 7.763398 0.121340 1.067023 0.76564741E+01 0.73996106E+02 1.693314 1.593789 -0.983886 2.418676 0.998106 3.375731 9.233653 0.509404 1.244125 -0.717314 0.035718 0.018208 -0.002018 0.040142 0.001979 -0.002574 0.000529 0.013192 -0.044843 -0.015205 0.000638 0.014567 1.733037 2.038777 0.418943 -0.154214 1.797871 -0.118794 1.362464 0.000000 29 C 9.193960 4.131296 12.248383 -0.029246 35.912129 0.42383340E+03 0.97944964E+04 9.320020 6.756711 0.155528 2.057555 0.999379 26.756953 73.612861 0.656164 0.403931 -1.084010 0.007071 -0.023297 -0.044347 0.050591 -0.001193 0.005282 -0.004924 -0.010144 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0.363500 2.181268 0.995823 27.043974 70.053147 0.738106 0.356764 -1.140131 -0.004648 0.014914 -0.057474 0.059559 0.009709 0.038678 -0.029282 -0.013030 -0.224860 -0.094448 0.043580 0.050869 8.369385 10.346659 1.493387 2.146210 6.456272 1.812673 8.305225 0.000001 96 O 4.528613 10.568783 6.388580 -0.686400 44.618626 0.68177499E+03 0.17391008E+05 9.957958 8.086816 0.167059 2.064590 0.997600 29.990156 81.185369 0.667540 0.359704 -1.138514 0.062505 -0.012196 -0.063015 0.089591 -0.024482 -0.029630 -0.053371 -0.088829 -0.097768 -0.082446 -0.003464 0.085910 11.435252 11.845575 -1.267093 -5.598165 7.860030 2.511652 14.600150 0.000000 97 O 5.862257 7.057745 0.120176 -0.633688 38.986369 0.50809575E+03 0.12027609E+05 9.034422 6.895577 0.384105 2.166929 0.996891 27.906890 72.488156 0.737302 0.350935 -1.146949 -0.068477 0.075671 -0.046898 0.112315 -0.018031 -0.045487 -0.055622 0.006667 0.007160 -0.081255 0.017141 0.064114 10.696494 15.893649 -3.029492 -4.448299 7.919387 2.452780 8.276445 0.000001 98 O 3.687021 6.946632 0.483910 -0.623816 44.828609 0.57094333E+03 0.13901958E+05 9.947237 7.348797 0.250659 2.118932 0.997043 28.208068 74.080823 0.709173 0.354708 -1.144975 0.049217 0.053667 0.026897 0.077626 0.003006 0.013712 -0.078133 0.010724 -0.045121 -0.086552 0.013581 0.072972 12.056531 19.483869 4.661640 3.285102 9.015877 2.382659 7.669846 0.000000 99 O 5.964326 8.855018 8.348257 -0.648811 37.710779 0.56568444E+03 0.13767686E+05 8.885136 7.329071 0.288847 2.124563 0.996839 28.725632 75.883039 0.706748 0.356086 -1.141738 -0.030667 -0.065014 0.000570 0.071886 0.040187 -0.004724 0.002011 0.101290 0.158992 -0.091234 0.037243 0.053991 10.026828 12.372394 4.446859 -0.299251 11.906096 0.102868 5.801994 -0.000002 100 O 3.723612 8.854690 8.365883 -0.617952 39.386936 0.57772328E+03 0.14153640E+05 9.216842 7.470776 0.126404 2.080219 0.996297 28.448923 75.726945 0.690105 0.362279 -1.135322 0.027416 -0.056060 0.037467 0.072788 -0.027241 -0.012517 -0.005894 0.093257 0.207172 -0.089042 0.017356 0.071687 10.561110 12.515893 -4.817259 0.288677 13.003343 0.253324 6.164095 0.000002 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 0.000139 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= 65754 The rms potential error without charges in kcal/mol is= 4.94590 The rms potential error with partial charges in kcal/mol is= 1.16644 The RRMSE value at monopole order= 0.23584 The rms potential error with partial charges and cloud penetration in kcal/mol is= 1.17276 The RRMSE value at monopole order with cloud penetration is= 0.23712 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.54549 The RRMSE value at dipole order= 0.11029 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.54173 The RRMSE value at dipole order with cloud penetration= 0.10953 ****************************************************** 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.