144 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 10.962000 0.000000 0.000000 }, { 0.000000 11.868000 0.000000 }, { 0.000000 0.000000 19.307000 }] Sm 3.976575 7.805109 11.607175 1.991160 Sm 9.659714 5.612615 15.747561 1.935555 Sm 6.985425 4.062891 1.953675 1.991160 Sm 1.302286 6.255385 6.094061 1.935554 Sm 1.504425 1.871109 11.607175 1.991160 Sm 6.783286 11.546615 15.747561 1.935555 Sm 9.457575 9.996891 1.953675 1.991160 Sm 4.178714 0.321385 6.094061 1.935555 H 1.622376 5.989780 13.651980 0.078167 H 2.969606 8.931857 16.793229 0.171056 H 6.880847 7.139789 13.806436 0.084620 H 5.427286 2.872056 13.543860 0.153212 H 9.339624 5.878220 3.998480 0.078167 H 7.992394 2.936143 7.139729 0.171056 H 4.081153 4.728211 4.152936 0.084620 H 5.534714 8.995944 3.890360 0.153212 H 3.858624 0.055780 13.651980 0.078167 H 2.511394 2.997857 16.793229 0.171056 H 9.562153 1.205789 13.806436 0.084620 H 0.053714 8.806056 13.543860 0.153212 H 7.103376 11.812220 3.998480 0.078167 H 8.450606 8.870143 7.139729 0.171056 H 1.399847 10.662211 4.152936 0.084620 H 10.908286 3.061944 3.890360 0.153212 C 1.861348 6.636586 14.275596 0.262975 C 1.486447 7.644179 16.266147 0.192504 C 2.664862 8.365753 16.121345 -0.166766 C 3.358757 8.212656 14.959064 0.169950 C 4.527306 9.122932 14.605745 0.602250 C 0.566735 7.866110 17.459320 0.558291 C 6.584873 6.260370 13.752376 0.296795 C 6.867693 4.069537 14.287180 0.163924 C 5.723260 3.751475 13.605643 -0.168576 C 5.028269 4.780430 13.016779 0.180391 C 3.716118 4.551378 12.281183 0.607103 C 7.712863 3.003791 14.970648 0.618928 C 9.011860 4.512214 18.747097 0.519418 C 7.678881 5.132910 18.281798 0.540345 C 9.100652 5.231414 4.622096 0.262975 C 9.475553 4.223821 6.612648 0.192504 C 8.297138 3.502247 6.467845 -0.166766 C 7.603243 3.655344 5.305564 0.169950 C 6.434694 2.745068 4.952245 0.602250 C 10.395265 4.001890 7.805820 0.558291 C 4.377127 5.607630 4.098876 0.296795 C 4.094307 7.798463 4.633680 0.163924 C 5.238740 8.116525 3.952143 -0.168575 C 5.933731 7.087570 3.363279 0.180391 C 7.245882 7.316622 2.627683 0.607103 C 3.249137 8.864209 5.317148 0.618928 C 1.950140 7.355786 9.093597 0.519418 C 3.283119 6.735090 8.628298 0.540345 C 3.619652 0.702586 14.275596 0.262975 C 3.994553 1.710179 16.266147 0.192504 C 2.816138 2.431753 16.121345 -0.166766 C 2.122243 2.278656 14.959064 0.169950 C 0.953694 3.188932 14.605745 0.602250 C 4.914265 1.932110 17.459320 0.558291 C 9.858127 0.326370 13.752376 0.296795 C 9.575307 10.003537 14.287180 0.163924 C 10.719740 9.685475 13.605643 -0.168576 C 0.452731 10.714430 13.016779 0.180391 C 1.764882 10.485378 12.281183 0.607103 C 8.730137 8.937791 14.970648 0.618928 C 7.431140 10.446214 18.747097 0.519418 C 8.764119 11.066910 18.281798 0.540345 C 7.342348 11.165414 4.622096 0.262975 C 6.967447 10.157821 6.612648 0.192504 C 8.145862 9.436247 6.467845 -0.166767 C 8.839757 9.589344 5.305564 0.169950 C 10.008306 8.679068 4.952245 0.602250 C 6.047735 9.935890 7.805820 0.558291 C 1.103873 11.541630 4.098876 0.296795 C 1.386693 1.864463 4.633680 0.163924 C 0.242260 2.182525 3.952143 -0.168576 C 10.509269 1.153570 3.363279 0.180391 C 9.197118 1.382622 2.627683 0.607102 C 2.231863 2.930209 5.317148 0.618928 C 3.530860 1.421786 9.093597 0.519418 C 2.197881 0.801090 8.628298 0.540345 N 2.964125 7.345105 14.020743 -0.376552 N 1.078661 6.769507 15.329758 -0.374322 N 5.468942 6.041999 13.045740 -0.389644 N 7.311654 5.345347 14.387576 -0.343870 N 7.997875 4.522895 4.367243 -0.376552 N 9.883339 5.098493 5.676258 -0.374322 N 5.493058 5.826001 3.392240 -0.389644 N 3.650346 6.522653 4.734076 -0.343870 N 2.516875 1.411105 14.020743 -0.376552 N 4.402339 0.835507 15.329758 -0.374322 N 0.012058 0.107999 13.045740 -0.389644 N 9.131346 11.279347 14.387576 -0.343870 N 8.445125 10.456895 4.367243 -0.376552 N 6.559661 11.032493 5.676258 -0.374322 N -0.012058 11.760001 3.392240 -0.389644 N 1.830654 0.588653 4.734076 -0.343870 O 4.982229 9.020867 13.441533 -0.693582 O 4.930708 9.901472 15.505452 -0.573385 O 10.477480 7.174206 17.484419 -0.643940 O 0.926289 8.701618 18.274075 -0.557764 O 3.222828 5.525741 11.647913 -0.618709 O 3.199808 3.423918 12.425985 -0.607241 O 8.767408 3.369325 15.528620 -0.586572 O 7.300692 1.826485 14.905004 -0.661225 O 9.046939 4.112262 0.623616 -0.602717 O 9.960073 4.471862 17.899520 -0.554217 O 6.681339 4.967945 19.009672 -0.611744 O 7.719440 5.777342 17.185161 -0.595816 O 5.979771 2.847133 3.788033 -0.693582 O 6.031292 1.966528 5.851952 -0.573385 O 0.484520 4.693794 7.830919 -0.643940 O 10.035711 3.166382 8.620575 -0.557764 O 7.739172 6.342259 1.994413 -0.618709 O 7.762192 8.444082 2.772485 -0.607241 O 2.194592 8.498675 5.875120 -0.586572 O 3.661308 10.041515 5.251504 -0.661225 O 1.915061 7.755738 10.277116 -0.602717 O 1.001927 7.396138 8.246020 -0.554217 O 4.280661 6.900055 9.356172 -0.611744 O 3.242560 6.090658 7.531661 -0.595816 O 0.498771 3.086867 13.441533 -0.693582 O 0.550292 3.967472 15.505452 -0.573385 O 5.965520 1.240206 17.484419 -0.643940 O 4.554711 2.767618 18.274075 -0.557764 O 2.258172 11.459741 11.647913 -0.618709 O 2.281192 9.357918 12.425985 -0.607241 O 7.675592 9.303325 15.528620 -0.586572 O 9.142308 7.760485 14.905004 -0.661225 O 7.396061 10.046262 0.623616 -0.602717 O 6.482927 10.405862 17.899520 -0.554217 O 9.761661 10.901945 19.009672 -0.611744 O 8.723560 11.711342 17.185161 -0.595816 O 10.463229 8.781133 3.788033 -0.693582 O 10.411708 7.900528 5.851952 -0.573385 O 4.996480 10.627794 7.830919 -0.643940 O 6.407289 9.100382 8.620575 -0.557764 O 8.703828 0.408259 1.994413 -0.618709 O 8.680808 2.510082 2.772485 -0.607241 O 3.286408 2.564675 5.875120 -0.586572 O 1.819692 4.107515 5.251504 -0.661225 O 3.565939 1.821738 10.277116 -0.602717 O 4.479073 1.462138 8.246020 -0.554217 O 1.200339 0.966055 9.356172 -0.611744 O 2.238440 0.156658 7.531661 -0.595816 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 Sm 3.976575 7.805109 11.607175 1.991160 140.259770 0.32563681E+04 0.11299595E+06 17.726717 15.312749 2.537653 2.460110 0.999527 82.967049 199.626645 0.653691 0.270025 -1.329233 0.011944 0.068913 -0.077255 0.104211 0.113685 -0.152684 -0.051276 0.183866 -0.701248 -0.282137 -0.028034 0.310171 20.189576 13.600520 -2.383220 2.108440 19.524190 2.839504 27.444019 0.000004 2 Sm 9.659714 5.612615 15.747561 1.935555 168.563240 0.39329749E+04 0.14288379E+06 20.036119 16.883362 2.664656 2.477810 0.998902 85.322217 209.168925 0.620321 0.271787 -1.328801 0.000044 -0.000485 0.064440 0.064442 -0.130632 -0.005911 -0.000320 -0.142925 0.302331 -0.199382 0.096709 0.102672 23.236029 25.084132 4.585529 -1.602411 28.055621 -0.697434 16.568335 0.000006 3 Sm 6.985425 4.062891 1.953675 1.991160 140.259708 0.32563663E+04 0.11299588E+06 17.726711 15.312744 2.537653 2.460110 0.999527 82.967043 199.626613 0.653691 0.270025 -1.329233 -0.011944 -0.068913 -0.077255 0.104211 0.113685 0.152684 0.051276 0.183866 -0.701248 -0.282137 -0.028034 0.310171 20.189569 13.600515 -2.383219 -2.108439 19.524183 -2.839504 27.444010 0.000004 4 Sm 1.302286 6.255385 6.094061 1.935554 168.563224 0.39329747E+04 0.14288378E+06 20.036118 16.883362 2.664656 2.477810 0.998902 85.322218 209.168925 0.620321 0.271787 -1.328801 -0.000044 0.000485 0.064440 0.064442 -0.130632 0.005911 0.000320 -0.142925 0.302331 -0.199382 0.096709 0.102673 23.236027 25.084128 4.585530 1.602410 28.055620 0.697434 16.568333 0.000006 5 Sm 1.504425 1.871109 11.607175 1.991160 140.259652 0.32563647E+04 0.11299581E+06 17.726705 15.312739 2.537653 2.460111 0.999527 82.967038 199.626583 0.653691 0.270025 -1.329233 -0.011944 0.068913 -0.077255 0.104211 -0.113685 0.152684 -0.051276 0.183866 -0.701248 -0.282137 -0.028034 0.310171 20.189562 13.600511 2.383219 -2.108438 19.524177 2.839502 27.443999 0.000004 6 Sm 6.783286 11.546615 15.747561 1.935555 168.563219 0.39329743E+04 0.14288376E+06 20.036117 16.883360 2.664656 2.477810 0.998902 85.322215 209.168913 0.620321 0.271787 -1.328801 -0.000044 -0.000485 0.064440 0.064442 0.130632 0.005911 -0.000320 -0.142925 0.302331 -0.199382 0.096709 0.102672 23.236027 25.084129 -4.585529 1.602410 28.055620 -0.697433 16.568333 0.000006 7 Sm 9.457575 9.996891 1.953675 1.991160 140.259717 0.32563666E+04 0.11299589E+06 17.726711 15.312745 2.537652 2.460110 0.999527 82.967044 199.626619 0.653691 0.270025 -1.329233 0.011944 -0.068913 -0.077255 0.104211 -0.113685 -0.152684 0.051276 0.183866 -0.701248 -0.282137 -0.028034 0.310171 20.189570 13.600516 2.383220 2.108439 19.524184 -2.839503 27.444010 0.000004 8 Sm 4.178714 0.321385 6.094061 1.935555 168.563176 0.39329733E+04 0.14288372E+06 20.036113 16.883358 2.664656 2.477810 0.998902 85.322212 209.168895 0.620321 0.271787 -1.328801 0.000044 0.000485 0.064440 0.064442 0.130632 -0.005911 0.000320 -0.142925 0.302331 -0.199382 0.096709 0.102672 23.236021 25.084125 -4.585528 -1.602410 28.055611 0.697433 16.568329 0.000006 9 H 1.622376 5.989780 13.651980 0.078167 1.261833 0.92056041E+01 0.94007663E+02 1.962278 1.797844 -1.156572 2.326272 0.995052 3.762779 10.896849 0.455525 1.316688 -0.700857 -0.013823 -0.038673 -0.034759 0.053804 0.005068 0.006833 0.009864 -0.005415 0.005428 -0.008900 -0.006507 0.015407 2.038958 1.635997 0.177097 0.059924 2.403506 0.638117 2.077372 0.000001 10 H 2.969606 8.931857 16.793229 0.171056 0.972825 0.70837660E+01 0.67163543E+02 1.600041 1.543045 -1.192513 2.354062 0.997444 3.138550 8.511492 0.512522 1.260445 -0.714766 0.016146 0.020834 0.030058 0.039978 0.002662 0.010814 0.007683 -0.008687 0.004565 -0.013509 -0.001418 0.014927 1.598812 1.520686 0.222461 0.126681 1.572342 0.304713 1.703407 0.000001 11 H 6.880847 7.139789 13.806436 0.084620 1.229401 0.85515477E+01 0.85790707E+02 1.933293 1.734071 -1.166021 2.325975 0.995530 3.701159 10.646526 0.463010 1.318622 -0.700138 0.014786 0.053025 0.008090 0.055639 0.008682 -0.002418 -0.002631 -0.019397 -0.004966 -0.012359 -0.002170 0.014529 2.042166 1.815657 0.472561 0.136356 2.844191 0.122290 1.466649 0.000001 12 H 5.427286 2.872056 13.543860 0.153212 1.042924 0.77162890E+01 0.75713437E+02 1.750731 1.665767 -1.371471 2.257131 0.994105 3.525080 10.144131 0.462903 1.348501 -0.693782 -0.010372 -0.032151 -0.007182 0.034538 0.006309 -0.001283 0.007147 -0.013117 -0.003547 -0.010509 -0.002078 0.012587 1.777209 1.651647 0.295675 0.099952 2.259387 -0.033082 1.420591 0.000001 13 H 9.339624 5.878220 3.998480 0.078167 1.261833 0.92056010E+01 0.94007625E+02 1.962278 1.797844 -1.156572 2.326272 0.995052 3.762778 10.896846 0.455525 1.316688 -0.700857 0.013823 0.038673 -0.034759 0.053804 0.005068 -0.006833 -0.009864 -0.005415 0.005428 -0.008900 -0.006507 0.015407 2.038958 1.635997 0.177097 -0.059924 2.403506 -0.638117 2.077372 0.000001 14 H 7.992394 2.936143 7.139729 0.171056 0.972824 0.70837609E+01 0.67163482E+02 1.600040 1.543044 -1.192512 2.354062 0.997444 3.138549 8.511488 0.512522 1.260445 -0.714766 -0.016146 -0.020834 0.030058 0.039978 0.002662 -0.010814 -0.007683 -0.008687 0.004565 -0.013509 -0.001418 0.014927 1.598811 1.520685 0.222461 -0.126681 1.572341 -0.304712 1.703406 0.000001 15 H 4.081153 4.728211 4.152936 0.084620 1.229400 0.85515458E+01 0.85790678E+02 1.933292 1.734071 -1.166021 2.325975 0.995530 3.701158 10.646521 0.463010 1.318622 -0.700138 -0.014786 -0.053025 0.008090 0.055639 0.008682 0.002418 0.002631 -0.019397 -0.004966 -0.012359 -0.002170 0.014529 2.042165 1.815657 0.472561 -0.136356 2.844190 -0.122290 1.466648 0.000001 16 H 5.534714 8.995944 3.890360 0.153212 1.042924 0.77162829E+01 0.75713360E+02 1.750731 1.665766 -1.371471 2.257131 0.994105 3.525078 10.144123 0.462903 1.348501 -0.693782 0.010372 0.032151 -0.007182 0.034538 0.006309 0.001283 -0.007147 -0.013117 -0.003547 -0.010509 -0.002078 0.012587 1.777208 1.651647 0.295675 -0.099952 2.259386 0.033082 1.420591 0.000001 17 H 3.858624 0.055780 13.651980 0.078167 1.261832 0.92056001E+01 0.94007619E+02 1.962278 1.797844 -1.156572 2.326272 0.995052 3.762778 10.896848 0.455525 1.316689 -0.700857 0.013823 -0.038673 -0.034759 0.053804 -0.005068 -0.006833 0.009864 -0.005415 0.005428 -0.008900 -0.006507 0.015407 2.038959 1.635997 -0.177097 -0.059924 2.403506 0.638117 2.077372 0.000001 18 H 2.511394 2.997857 16.793229 0.171056 0.972824 0.70837647E+01 0.67163530E+02 1.600041 1.543045 -1.192512 2.354062 0.997444 3.138550 8.511493 0.512522 1.260446 -0.714766 -0.016146 0.020834 0.030058 0.039978 -0.002662 -0.010814 0.007683 -0.008688 0.004565 -0.013509 -0.001418 0.014927 1.598812 1.520686 -0.222461 -0.126681 1.572342 0.304713 1.703407 0.000001 19 H 9.562153 1.205789 13.806436 0.084620 1.229400 0.85515467E+01 0.85790698E+02 1.933293 1.734071 -1.166021 2.325975 0.995530 3.701159 10.646528 0.463010 1.318623 -0.700138 -0.014786 0.053025 0.008090 0.055639 -0.008682 0.002418 -0.002631 -0.019397 -0.004966 -0.012359 -0.002170 0.014529 2.042166 1.815658 -0.472561 -0.136356 2.844192 0.122290 1.466649 0.000001 20 H 0.053714 8.806056 13.543860 0.153212 1.042924 0.77162856E+01 0.75713398E+02 1.750731 1.665767 -1.371471 2.257131 0.994105 3.525079 10.144129 0.462903 1.348502 -0.693782 0.010372 -0.032151 -0.007182 0.034538 -0.006309 0.001283 0.007147 -0.013117 -0.003547 -0.010509 -0.002078 0.012587 1.777208 1.651647 -0.295675 -0.099952 2.259387 -0.033082 1.420591 0.000000 21 H 7.103376 11.812220 3.998480 0.078167 1.261833 0.92056016E+01 0.94007637E+02 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-0.031065 -0.017954 -0.014867 -0.151113 0.119931 -0.104602 0.037823 0.066779 10.654286 6.163003 0.311480 -1.006607 7.531085 4.138722 18.268771 0.000002 142 O 4.479073 1.462138 8.246020 -0.554217 35.366136 0.51914979E+03 0.12375732E+05 8.554977 7.069536 0.270384 2.129616 0.997715 27.771990 72.777418 0.711717 0.361011 -1.137007 0.006034 0.037012 0.070793 0.080112 -0.054543 -0.066141 -0.048635 -0.092828 0.054520 -0.126028 0.048709 0.077319 9.623781 9.873264 -0.135575 -4.965414 6.198500 0.553003 12.799580 0.000003 143 O 1.200339 0.966055 9.356172 -0.611744 34.401422 0.54932753E+03 0.13308602E+05 8.380199 7.280201 0.345620 2.131971 0.998439 28.911723 76.891130 0.698744 0.361815 -1.134053 -0.004347 -0.060262 -0.113368 0.128463 -0.058694 -0.030206 -0.046411 -0.058150 0.050144 -0.096739 0.024974 0.071765 8.968736 9.210413 -0.949528 -3.128258 5.950307 0.773662 11.745487 0.000001 144 O 2.238440 0.156658 7.531661 -0.595816 36.233937 0.56148165E+03 0.13626853E+05 8.639351 7.320239 0.467955 2.182753 0.998550 28.293488 74.402221 0.705180 0.357887 -1.141394 -0.068676 -0.019890 0.073554 0.102578 -0.058842 -0.014444 -0.009391 -0.122379 0.093138 -0.102555 0.032889 0.069666 9.548833 6.650496 -0.497089 -0.758048 7.731750 3.709157 14.264252 0.000001 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 0.000247 The total net atomic charge of the unit cell is 0.000006 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= 67892 The rms potential error without charges in kcal/mol is= 10.24886 The rms potential error with partial charges in kcal/mol is= 3.75050 The RRMSE value at monopole order= 0.36594 The rms potential error with partial charges and cloud penetration in kcal/mol is= 3.73483 The RRMSE value at monopole order with cloud penetration is= 0.36441 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.71857 The RRMSE value at dipole order= 0.07011 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.70026 The RRMSE value at dipole order with cloud penetration= 0.06833 ****************************************************** 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.