52 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 9.688500 0.000000 0.000000 }, { 0.000000 11.817000 0.000000 }, { -1.983436 0.000000 12.165371 }] Sm 6.290893 6.102890 8.144959 1.963332 Sm 5.266703 0.194390 10.103097 1.963331 Sm 1.414171 5.714110 4.020412 1.963333 Sm 2.438361 11.622610 2.062274 1.963333 C 3.805676 6.678968 6.072953 0.537944 C 6.326914 2.917617 8.727437 0.533779 C 5.202609 3.432839 9.669037 0.524001 C -0.473816 5.919135 6.661757 0.544795 C 0.046856 0.770468 0.009732 0.537940 C 5.230682 8.826117 9.520619 0.533778 C 6.354987 9.341339 8.579020 0.524000 C 2.342912 0.010635 11.586299 0.544795 C 3.899388 5.138032 6.092418 0.537946 C 1.378150 8.899383 3.437934 0.533778 C 2.502455 8.384162 2.496334 0.524000 C 8.178880 5.897865 5.503614 0.544794 C 9.641644 11.046532 -0.009732 0.537940 C 2.474382 2.990883 2.644752 0.533778 C 1.350077 2.475662 3.586351 0.524000 C 5.362152 -0.010635 0.579072 0.544795 O 4.526167 7.305269 6.883167 -0.521443 O 3.007502 7.183554 5.257873 -0.520237 O 7.061202 3.785103 8.187295 -0.512349 O 6.420297 1.681559 8.576587 -0.514729 O 4.527017 2.559562 10.265140 -0.499205 O 5.059318 4.673624 9.745679 -0.508546 O -0.948626 6.086937 7.815034 -0.514047 O 0.721149 5.760788 6.356406 -0.513292 O 7.031429 1.396769 11.364890 -0.521444 O 0.845030 1.275054 0.824812 -0.520236 O 4.496394 9.693603 10.060762 -0.512349 O 5.137299 7.590059 9.671470 -0.514730 O 7.030579 8.468062 7.982916 -0.499206 O 6.498278 10.582124 8.502378 -0.508546 O 2.817722 0.178437 10.433022 -0.514046 O 1.147947 11.669287 11.891650 -0.513292 O 3.178897 4.511731 5.282204 -0.521444 O 4.697562 4.633446 6.907498 -0.520237 O 0.643862 8.031897 3.978076 -0.512349 O 1.284767 10.135441 3.588784 -0.514729 O 3.178047 9.257438 1.900231 -0.499205 O 2.645746 7.143377 2.419692 -0.508546 O 8.653690 5.730063 4.350337 -0.514046 O 6.983915 6.056212 5.808965 -0.513292 O 0.673635 10.420231 0.800481 -0.521443 O 6.860034 10.541946 11.340559 -0.520236 O 3.208670 2.123397 2.104609 -0.512349 O 2.567765 4.226941 2.493901 -0.514730 O 0.674485 3.348938 4.182455 -0.499206 O 1.206786 1.234877 3.662993 -0.508546 O 4.887342 11.638563 1.732349 -0.514046 O 6.557117 0.147713 0.273721 -0.513292 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 6.290893 6.102890 8.144959 1.963332 141.453861 0.34162562E+04 0.11971391E+06 17.692079 15.655185 2.665086 2.500551 0.999716 83.049678 199.395074 0.649703 0.269028 -1.333345 0.010463 0.002032 0.024717 0.026918 0.002203 0.088377 0.001600 0.141727 0.295449 -0.120140 -0.036308 0.156448 19.994475 18.514453 -0.100025 -1.272664 24.765262 0.569297 16.703711 0.018326 2 Sm 5.266703 0.194390 10.103097 1.963331 141.454066 0.34162623E+04 0.11971417E+06 17.692098 15.655201 2.665088 2.500552 0.999716 83.049721 199.395250 0.649702 0.269028 -1.333344 -0.010465 0.002034 -0.024718 0.026919 -0.002202 0.088375 -0.001601 0.141724 0.295450 -0.120138 -0.036307 0.156445 19.994497 18.514481 0.100020 -1.272645 24.765282 -0.569288 16.703730 0.018325 3 Sm 1.414171 5.714110 4.020412 1.963333 141.453747 0.34162524E+04 0.11971373E+06 17.692067 15.655174 2.665087 2.500552 0.999716 83.049658 199.394980 0.649703 0.269028 -1.333345 -0.010463 -0.002033 -0.024717 0.026918 0.002203 0.088377 0.001600 0.141727 0.295450 -0.120140 -0.036308 0.156448 19.994463 18.514434 -0.100027 -1.272662 24.765254 0.569297 16.703699 0.018326 4 Sm 2.438361 11.622610 2.062274 1.963333 141.453935 0.34162579E+04 0.11971398E+06 17.692084 15.655188 2.665088 2.500552 0.999716 83.049699 199.395143 0.649703 0.269028 -1.333345 0.010465 -0.002034 0.024717 0.026919 -0.002203 0.088375 -0.001601 0.141724 0.295451 -0.120138 -0.036307 0.156445 19.994483 18.514462 0.100022 -1.272644 24.765270 -0.569293 16.703717 0.018325 5 C 3.805676 6.678968 6.072953 0.537944 24.299047 0.25917587E+03 0.53779584E+04 7.530579 5.630989 0.122897 2.101420 0.999524 22.160821 60.729185 0.643394 0.458782 -1.034124 -0.009810 0.131051 -0.002432 0.131440 0.002119 -0.130702 -0.007801 0.080912 0.070987 -0.104900 -0.052201 0.157101 8.763512 9.284327 -0.081766 4.628681 8.503902 0.093315 8.502307 0.042528 6 C 6.326914 2.917617 8.727437 0.533779 25.000037 0.27699983E+03 0.58492348E+04 7.720815 5.854803 -0.052129 2.036458 0.999171 22.692949 62.911092 0.625043 0.464062 -1.030278 0.101446 -0.045679 -0.083097 0.138863 -0.025406 0.096742 0.004796 0.133679 0.213891 -0.111189 -0.039460 0.150648 8.928957 6.945420 0.734682 -2.207222 12.906852 -2.281467 6.934599 0.045491 7 C 5.202609 3.432839 9.669037 0.524001 25.074261 0.27694961E+03 0.58428757E+04 7.709542 5.840332 0.013605 2.056926 0.999130 22.684649 62.683032 0.628600 0.461855 -1.032396 -0.101112 0.046456 0.083492 0.139114 -0.015113 0.099721 0.017689 0.144019 0.204335 -0.114090 -0.039846 0.153936 8.918998 6.746846 0.529776 -2.221726 12.884591 -2.508489 7.125557 0.042045 8 C -0.473816 5.919135 6.661757 0.544795 23.986490 0.26013384E+03 0.53969737E+04 7.486474 5.658177 0.278319 2.158622 0.999659 21.935792 59.895614 0.639684 0.461517 -1.033706 0.089620 0.001597 0.102971 0.136519 0.020131 0.025976 -0.021272 -0.237173 -0.215876 -0.107028 -0.050830 0.157858 8.708728 12.604978 -0.735106 -2.558799 4.321187 0.552167 9.200020 0.046405 9 C 0.046856 0.770468 0.009732 0.537940 24.299295 0.25917880E+03 0.53780333E+04 7.530608 5.631006 0.122898 2.101417 0.999524 22.161009 60.729738 0.643396 0.458779 -1.034125 0.009810 0.131063 0.002432 0.131453 -0.002120 -0.130706 0.007801 0.080928 0.071005 -0.104898 -0.052213 0.157111 8.763547 9.284363 0.081765 4.628700 8.503942 -0.093318 8.502337 0.042530 10 C 5.230682 8.826117 9.520619 0.533778 25.000140 0.27700122E+03 0.58492709E+04 7.720827 5.854812 -0.052130 2.036457 0.999171 22.693023 62.911312 0.625044 0.464061 -1.030279 -0.101450 -0.045681 0.083099 0.138867 0.025405 0.096745 -0.004795 0.133678 0.213892 -0.111188 -0.039463 0.150651 8.928972 6.945435 -0.734679 -2.207229 12.906869 2.281467 6.934612 0.045489 11 C 6.354987 9.341339 8.579020 0.524000 25.074345 0.27695066E+03 0.58429030E+04 7.709551 5.840337 0.013606 2.056926 0.999130 22.684710 62.683208 0.628601 0.461854 -1.032396 0.101115 0.046458 -0.083495 0.139118 0.015112 0.099724 -0.017688 0.144019 0.204336 -0.114090 -0.039850 0.153940 8.919009 6.746855 -0.529775 -2.221732 12.884603 2.508494 7.125570 0.042045 12 C 2.342912 0.010635 11.586299 0.544795 23.986425 0.26013307E+03 0.53969543E+04 7.486467 5.658173 0.278319 2.158622 0.999659 21.935740 59.895463 0.639683 0.461518 -1.033706 -0.089618 0.001597 -0.102969 0.136515 -0.020131 0.025978 0.021272 -0.237170 -0.215872 -0.107028 -0.050827 0.157856 8.708720 12.604967 0.735108 -2.558798 4.321184 -0.552166 9.200008 0.046405 13 C 3.899388 5.138032 6.092418 0.537946 24.299035 0.25917572E+03 0.53779545E+04 7.530576 5.630988 0.122897 2.101420 0.999524 22.160814 60.729163 0.643394 0.458782 -1.034124 0.009810 -0.131051 0.002432 0.131440 0.002119 -0.130702 -0.007801 0.080912 0.070987 -0.104900 -0.052201 0.157101 8.763509 9.284324 -0.081766 4.628679 8.503899 0.093316 8.502304 0.042528 14 C 1.378150 8.899383 3.437934 0.533778 25.000104 0.27700065E+03 0.58492562E+04 7.720824 5.854808 -0.052131 2.036457 0.999171 22.692998 62.911245 0.625044 0.464062 -1.030279 -0.101448 0.045680 0.083098 0.138866 -0.025405 0.096745 0.004795 0.133679 0.213892 -0.111188 -0.039462 0.150651 8.928968 6.945430 0.734684 -2.207227 12.906866 -2.281471 6.934609 0.045492 15 C 2.502455 8.384162 2.496334 0.524000 25.074320 0.27695030E+03 0.58428938E+04 7.709549 5.840335 0.013603 2.056924 0.999130 22.684699 62.683185 0.628601 0.461854 -1.032396 0.101114 -0.046457 -0.083494 0.139117 -0.015112 0.099723 0.017688 0.144019 0.204337 -0.114090 -0.039849 0.153939 8.919006 6.746855 0.529778 -2.221732 12.884597 -2.508493 7.125566 0.042047 16 C 8.178880 5.897865 5.503614 0.544794 23.986498 0.26013395E+03 0.53969764E+04 7.486474 5.658177 0.278319 2.158622 0.999659 21.935795 59.895616 0.639684 0.461517 -1.033706 -0.089620 -0.001597 -0.102971 0.136519 0.020131 0.025976 -0.021272 -0.237174 -0.215876 -0.107028 -0.050830 0.157858 8.708729 12.604979 -0.735106 -2.558799 4.321187 0.552167 9.200020 0.046404 17 C 9.641644 11.046532 -0.009732 0.537940 24.299300 0.25917886E+03 0.53780347E+04 7.530608 5.631006 0.122898 2.101417 0.999524 22.161011 60.729741 0.643396 0.458779 -1.034125 -0.009810 -0.131063 -0.002432 0.131453 -0.002120 -0.130706 0.007801 0.080928 0.071005 -0.104898 -0.052213 0.157111 8.763548 9.284364 0.081764 4.628701 8.503942 -0.093318 8.502338 0.042529 18 C 2.474382 2.990883 2.644752 0.533778 25.000142 0.27700122E+03 0.58492706E+04 7.720827 5.854811 -0.052130 2.036457 0.999171 22.693025 62.911314 0.625044 0.464061 -1.030279 0.101450 0.045681 -0.083099 0.138868 0.025404 0.096745 -0.004795 0.133678 0.213893 -0.111188 -0.039463 0.150651 8.928971 6.945436 -0.734679 -2.207230 12.906866 2.281467 6.934612 0.045489 19 C 1.350077 2.475662 3.586351 0.524000 25.074335 0.27695047E+03 0.58428981E+04 7.709548 5.840335 0.013607 2.056926 0.999130 22.684712 62.683212 0.628601 0.461854 -1.032396 -0.101115 -0.046458 0.083495 0.139118 0.015112 0.099725 -0.017687 0.144019 0.204337 -0.114090 -0.039851 0.153940 8.919006 6.746855 -0.529776 -2.221734 12.884594 2.508494 7.125570 0.042044 20 C 5.362152 -0.010635 0.579072 0.544795 23.986428 0.26013312E+03 0.53969554E+04 7.486466 5.658173 0.278318 2.158622 0.999659 21.935741 59.895461 0.639683 0.461517 -1.033706 0.089618 -0.001597 0.102969 0.136515 -0.020131 0.025978 0.021272 -0.237170 -0.215873 -0.107028 -0.050828 0.157856 8.708719 12.604967 0.735108 -2.558797 4.321184 -0.552166 9.200008 0.046405 21 O 4.526167 7.305269 6.883167 -0.521443 34.043292 0.47160093E+03 0.10947443E+05 8.279606 6.686519 0.517514 2.222926 0.998694 26.755611 68.612989 0.742183 0.355514 -1.144300 -0.069587 0.064898 -0.057674 0.111267 0.022118 -0.023818 0.022587 0.078821 0.090900 -0.068462 0.017109 0.051352 9.518828 10.225471 2.337314 4.919248 7.903474 3.080289 10.427538 0.088476 22 O 3.007502 7.183554 5.257873 -0.520237 35.170156 0.48409355E+03 0.11312800E+05 8.483314 6.791797 0.487015 2.212515 0.998631 26.820883 69.043913 0.733489 0.357332 -1.142673 0.053127 0.076985 0.056325 0.109186 -0.016706 -0.025360 -0.018687 0.086944 0.079889 -0.065907 0.012090 0.053817 9.848071 10.994581 -2.165481 5.475085 7.529823 -2.795959 11.019809 0.091419 23 O 7.061202 3.785103 8.187295 -0.512349 33.142504 0.45267568E+03 0.10408849E+05 8.138165 6.539622 0.483345 2.210903 0.998726 26.674931 68.248508 0.751867 0.354282 -1.144438 0.041615 -0.113805 -0.031016 0.125081 0.020272 0.033024 -0.025394 0.025074 0.010396 -0.053171 0.012723 0.040448 9.433172 8.320468 3.174213 -2.359305 12.181167 -4.172819 7.797881 0.112084 24 O 6.420297 1.681559 8.576587 -0.514729 31.601079 0.43400578E+03 0.98861716E+04 7.883798 6.404601 0.461373 2.208396 0.998191 26.583632 67.945904 0.758671 0.354421 -1.143035 0.091454 0.049187 -0.072384 0.126580 -0.001695 0.043318 -0.001687 -0.056887 0.010810 -0.059830 0.025888 0.033942 9.021736 5.340978 -0.206267 -0.318493 15.404845 -1.366231 6.319384 0.087161 25 O 4.527017 2.559562 10.265140 -0.499205 32.002253 0.43385999E+03 0.98686256E+04 7.930949 6.386177 0.517782 2.224766 0.998737 26.437072 67.224147 0.763898 0.352504 -1.146140 -0.043597 0.111708 0.033800 0.124586 0.020271 0.032029 -0.025131 0.024827 0.005944 -0.052390 0.013282 0.039109 9.184490 7.631981 2.849152 -2.327231 12.082153 -4.201177 7.839335 0.119387 26 O 5.059318 4.673624 9.745679 -0.508546 30.813984 0.42536675E+03 0.96354321E+04 7.725329 6.322567 0.505223 2.221233 0.998476 26.499812 67.420014 0.767262 0.352415 -1.145296 -0.089026 -0.046660 0.073523 0.124533 -0.002982 0.042266 -0.000490 -0.066892 0.007723 -0.062332 0.028875 0.033456 8.786310 5.269567 -0.405811 -0.312829 14.824030 -1.377922 6.265332 0.095178 27 O -0.948626 6.086937 7.815034 -0.514047 28.534845 0.40951115E+03 0.91862660E+04 7.300803 6.180301 0.512295 2.224223 0.998242 26.431286 66.863346 0.780635 0.349772 -1.147744 0.110135 -0.002110 -0.004409 0.110243 0.002846 -0.039498 -0.000312 -0.086603 -0.029358 -0.066149 0.017796 0.048352 8.066782 8.672489 -0.428830 -3.423023 5.325384 0.737035 10.202473 0.106912 28 O 0.721149 5.760788 6.356406 -0.513292 33.819518 0.45180317E+03 0.10376229E+05 8.245684 6.535285 0.508627 2.225497 0.998506 26.439265 67.444282 0.752324 0.354496 -1.145098 -0.013644 0.000791 0.110996 0.111834 0.001050 -0.024534 -0.004873 -0.051243 -0.146836 -0.059449 0.009004 0.050445 9.726442 16.651049 -0.909713 -3.443653 5.332026 0.296877 7.196249 0.089224 29 O 7.031429 1.396769 11.364890 -0.521444 34.043743 0.47160803E+03 0.10947648E+05 8.279665 6.686559 0.517509 2.222921 0.998694 26.755847 68.613706 0.742183 0.355513 -1.144300 0.069589 0.064890 0.057675 0.111265 -0.022121 -0.023820 -0.022590 0.078849 0.090928 -0.068480 0.017116 0.051363 9.518899 10.225551 -2.337336 4.919295 7.903531 -3.080315 10.427616 0.088472 30 O 0.845030 1.275054 0.824812 -0.520236 35.170573 0.48410006E+03 0.11312989E+05 8.483366 6.791832 0.487015 2.212511 0.998631 26.821092 69.044537 0.733489 0.357330 -1.142674 -0.053129 0.076977 -0.056326 0.109182 0.016707 -0.025361 0.018690 0.086974 0.079918 -0.065925 0.012096 0.053829 9.848136 10.994655 2.165499 5.475132 7.529868 2.795981 11.019885 0.091423 31 O 4.496394 9.693603 10.060762 -0.512349 33.142648 0.45267811E+03 0.10408918E+05 8.138182 6.539635 0.483340 2.210900 0.998726 26.675016 68.248757 0.751867 0.354282 -1.144438 -0.041613 -0.113805 0.031013 0.125080 -0.020274 0.033028 0.025396 0.025071 0.010397 -0.053177 0.012725 0.040452 9.433193 8.320489 -3.174219 -2.359311 12.181191 4.172830 7.797899 0.112080 32 O 5.137299 7.590059 9.671470 -0.514730 31.601211 0.43400803E+03 0.98862354E+04 7.883814 6.404614 0.461371 2.208394 0.998191 26.583717 67.946154 0.758671 0.354421 -1.143035 -0.091452 0.049189 0.072382 0.126579 0.001693 0.043322 0.001688 -0.056891 0.010809 -0.059835 0.025891 0.033944 9.021755 5.340989 0.206269 -0.318495 15.404880 1.366230 6.319395 0.087158 33 O 7.030579 8.468062 7.982916 -0.499206 32.002430 0.43386283E+03 0.98687059E+04 7.930975 6.386195 0.517781 2.224764 0.998737 26.437158 67.224413 0.763898 0.352503 -1.146140 0.043594 0.111708 -0.033798 0.124585 -0.020274 0.032034 0.025133 0.024824 0.005947 -0.052398 0.013284 0.039113 9.184521 7.632004 -2.849164 -2.327244 12.082194 4.201197 7.839367 0.119383 34 O 6.498278 10.582124 8.502378 -0.508546 30.814091 0.42536854E+03 0.96354824E+04 7.725342 6.322576 0.505221 2.221231 0.998476 26.499882 67.420216 0.767262 0.352415 -1.145297 0.089024 -0.046662 -0.073521 0.124531 0.002980 0.042272 0.000491 -0.066896 0.007721 -0.062339 0.028879 0.033460 8.786325 5.269574 0.405812 -0.312830 14.824056 1.377927 6.265345 0.095175 35 O 2.817722 0.178437 10.433022 -0.514046 28.534710 0.40950884E+03 0.91862014E+04 7.300784 6.180287 0.512298 2.224225 0.998242 26.431204 66.863096 0.780635 0.349772 -1.147744 -0.110135 -0.002110 0.004406 0.110244 -0.002846 -0.039494 0.000313 -0.086598 -0.029353 -0.066143 0.017794 0.048349 8.066759 8.672467 0.428828 -3.423011 5.325371 -0.737032 10.202439 0.106913 36 O 1.147947 11.669287 11.891650 -0.513292 33.819418 0.45180165E+03 0.10376186E+05 8.245672 6.535277 0.508627 2.225498 0.998506 26.439204 67.444105 0.752324 0.354496 -1.145097 0.013642 0.000791 -0.110996 0.111834 -0.001050 -0.024531 0.004873 -0.051238 -0.146832 -0.059446 0.009004 0.050441 9.726427 16.651026 0.909715 -3.443645 5.332020 -0.296876 7.196235 0.089226 37 O 3.178897 4.511731 5.282204 -0.521444 34.043313 0.47160128E+03 0.10947453E+05 8.279610 6.686522 0.517513 2.222926 0.998694 26.755618 68.613016 0.742183 0.355514 -1.144299 0.069587 -0.064898 0.057674 0.111267 0.022118 -0.023818 0.022587 0.078821 0.090900 -0.068462 0.017110 0.051352 9.518832 10.225476 2.337316 4.919251 7.903478 3.080290 10.427544 0.088476 38 O 4.697562 4.633446 6.907498 -0.520237 35.170161 0.48409365E+03 0.11312803E+05 8.483315 6.791798 0.487016 2.212515 0.998631 26.820887 69.043925 0.733489 0.357332 -1.142673 -0.053127 -0.076985 -0.056325 0.109186 -0.016706 -0.025360 -0.018687 0.086944 0.079889 -0.065907 0.012090 0.053817 9.848072 10.994583 -2.165480 5.475085 7.529823 -2.795958 11.019809 0.091419 39 O 0.643862 8.031897 3.978076 -0.512349 33.142594 0.45267704E+03 0.10408888E+05 8.138175 6.539628 0.483344 2.210901 0.998726 26.674984 68.248658 0.751867 0.354282 -1.144438 -0.041614 0.113805 0.031014 0.125080 0.020274 0.033027 -0.025395 0.025072 0.010397 -0.053175 0.012725 0.040450 9.433186 8.320479 3.174220 -2.359310 12.181186 -4.172827 7.797892 0.112082 40 O 1.284767 10.135441 3.588784 -0.514729 31.601203 0.43400784E+03 0.98862300E+04 7.883814 6.404613 0.461370 2.208394 0.998191 26.583705 67.946123 0.758671 0.354421 -1.143035 -0.091452 -0.049189 0.072382 0.126579 -0.001693 0.043321 -0.001688 -0.056891 0.010809 -0.059834 0.025890 0.033944 9.021755 5.340988 -0.206268 -0.318494 15.404880 -1.366235 6.319397 0.087159 41 O 3.178047 9.257438 1.900231 -0.499205 32.002335 0.43386116E+03 0.98686584E+04 7.930958 6.386182 0.517779 2.224764 0.998737 26.437128 67.224306 0.763898 0.352503 -1.146140 0.043595 -0.111708 -0.033799 0.124585 0.020273 0.032031 -0.025133 0.024825 0.005945 -0.052394 0.013283 0.039111 9.184501 7.631992 2.849158 -2.327237 12.082165 -4.201184 7.839346 0.119386 42 O 2.645746 7.143377 2.419692 -0.508546 30.814073 0.42536822E+03 0.96354729E+04 7.725338 6.322573 0.505222 2.221231 0.998476 26.499878 67.420192 0.767263 0.352415 -1.145297 0.089025 0.046661 -0.073522 0.124532 -0.002980 0.042270 -0.000491 -0.066896 0.007720 -0.062336 0.028878 0.033459 8.786320 5.269572 -0.405812 -0.312830 14.824051 -1.377925 6.265338 0.095176 43 O 8.653690 5.730063 4.350337 -0.514046 28.534803 0.40951043E+03 0.91862454E+04 7.300794 6.180294 0.512297 2.224223 0.998242 26.431278 66.863299 0.780636 0.349772 -1.147745 -0.110135 0.002110 0.004409 0.110243 0.002846 -0.039498 -0.000313 -0.086603 -0.029358 -0.066149 0.017796 0.048352 8.066771 8.672475 -0.428829 -3.423017 5.325378 0.737034 10.202459 0.106912 44 O 6.983915 6.056212 5.808965 -0.513292 33.819492 0.45180279E+03 0.10376218E+05 8.245678 6.535281 0.508627 2.225497 0.998506 26.439260 67.444257 0.752324 0.354496 -1.145098 0.013644 -0.000791 -0.110996 0.111834 0.001050 -0.024534 -0.004873 -0.051243 -0.146836 -0.059449 0.009004 0.050445 9.726435 16.651038 -0.909712 -3.443649 5.332023 0.296877 7.196244 0.089224 45 O 0.673635 10.420231 0.800481 -0.521443 34.043736 0.47160788E+03 0.10947644E+05 8.279663 6.686558 0.517509 2.222921 0.998694 26.755845 68.613695 0.742183 0.355513 -1.144301 -0.069589 -0.064890 -0.057675 0.111265 -0.022121 -0.023820 -0.022590 0.078849 0.090928 -0.068480 0.017116 0.051363 9.518898 10.225548 -2.337337 4.919294 7.903530 -3.080316 10.427615 0.088472 46 O 6.860034 10.541946 11.340559 -0.520236 35.170560 0.48409985E+03 0.11312983E+05 8.483363 6.791830 0.487014 2.212511 0.998631 26.821089 69.044523 0.733490 0.357330 -1.142674 0.053129 -0.076977 0.056326 0.109182 0.016706 -0.025361 0.018690 0.086974 0.079918 -0.065925 0.012096 0.053829 9.848133 10.994652 2.165498 5.475130 7.529866 2.795980 11.019881 0.091423 47 O 3.208670 2.123397 2.104609 -0.512349 33.142623 0.45267762E+03 0.10408904E+05 8.138178 6.539631 0.483341 2.210900 0.998726 26.675006 68.248717 0.751868 0.354282 -1.144438 0.041613 0.113805 -0.031014 0.125080 -0.020274 0.033029 0.025396 0.025071 0.010398 -0.053177 0.012725 0.040452 9.433188 8.320485 -3.174218 -2.359310 12.181185 4.172827 7.797895 0.112080 48 O 2.567765 4.226941 2.493901 -0.514730 31.601265 0.43400896E+03 0.98862620E+04 7.883823 6.404621 0.461369 2.208393 0.998191 26.583741 67.946239 0.758671 0.354421 -1.143035 0.091452 -0.049189 -0.072382 0.126579 0.001693 0.043323 0.001688 -0.056892 0.010809 -0.059836 0.025891 0.033945 9.021765 5.340994 0.206270 -0.318495 15.404899 1.366232 6.319402 0.087157 49 O 0.674485 3.348938 4.182455 -0.499206 32.002417 0.43386246E+03 0.98686958E+04 7.930973 6.386193 0.517781 2.224764 0.998737 26.437153 67.224399 0.763898 0.352503 -1.146140 -0.043594 -0.111708 0.033798 0.124585 -0.020274 0.032034 0.025133 0.024824 0.005947 -0.052397 0.013284 0.039113 9.184519 7.632003 -2.849165 -2.327245 12.082189 4.201197 7.839366 0.119383 50 O 1.206786 1.234877 3.662993 -0.508546 30.814141 0.42536937E+03 0.96355058E+04 7.725350 6.322582 0.505220 2.221230 0.998476 26.499905 67.420292 0.767262 0.352415 -1.145297 -0.089024 0.046662 0.073521 0.124531 0.002980 0.042273 0.000492 -0.066897 0.007721 -0.062340 0.028880 0.033460 8.786335 5.269579 0.405813 -0.312830 14.824075 1.377930 6.265351 0.095173 51 O 4.887342 11.638563 1.732349 -0.514046 28.534690 0.40950851E+03 0.91861920E+04 7.300779 6.180283 0.512298 2.224225 0.998242 26.431201 66.863076 0.780636 0.349772 -1.147744 0.110135 0.002110 -0.004406 0.110244 -0.002846 -0.039494 0.000313 -0.086598 -0.029353 -0.066143 0.017794 0.048349 8.066754 8.672460 0.428828 -3.423008 5.325369 -0.737032 10.202433 0.106913 52 O 6.557117 0.147713 0.273721 -0.513292 33.819400 0.45180139E+03 0.10376179E+05 8.245668 6.535275 0.508627 2.225498 0.998506 26.439200 67.444086 0.752324 0.354496 -1.145097 -0.013642 -0.000791 0.110996 0.111834 -0.001050 -0.024531 0.004873 -0.051238 -0.146832 -0.059446 0.009004 0.050442 9.726423 16.651018 0.909714 -3.443643 5.332018 -0.296876 7.196231 0.089226 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 3.938510 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= 98256 The rms potential error without charges in kcal/mol is= 7.44362 The rms potential error with partial charges in kcal/mol is= 2.46315 The RRMSE value at monopole order= 0.33091 The rms potential error with partial charges and cloud penetration in kcal/mol is= 2.46343 The RRMSE value at monopole order with cloud penetration is= 0.33095 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.76412 The RRMSE value at dipole order= 0.10265 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.75452 The RRMSE value at dipole order with cloud penetration= 0.10137 ****************************************************** 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.