66 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 9.660200 0.000000 0.000000 }, { -1.528871 9.538449 0.000000 }, { -0.791958 -0.929006 15.577239 }] Nd -1.995844 8.733433 11.682929 2.231001 Nd 9.335215 -0.123990 3.894310 2.231004 P 2.853524 -0.170322 10.035480 1.182495 P 4.272254 8.692841 10.166018 1.220394 P 7.563180 5.354337 13.330378 1.182495 P -0.963743 2.550759 13.199841 1.220395 P 4.485847 8.779765 5.541759 1.182495 P 3.067117 -0.083398 5.411221 1.220394 P -0.223809 3.255106 2.246861 1.182495 P 8.303114 6.058684 2.377398 1.220395 H 3.740533 0.716297 12.715700 0.176173 H 5.320701 0.471245 12.650276 0.167005 H 4.621632 1.468839 11.612832 0.167635 H 2.206592 7.189188 11.402539 0.377615 H 6.828118 4.338186 10.650158 0.176173 H 7.320166 2.816717 10.715583 0.167005 H 6.224508 3.349090 11.753027 0.167635 H 0.194037 4.828362 11.963320 0.377615 H 3.598838 7.893146 2.861539 0.176173 H 2.018670 8.138198 2.926963 0.167005 H 2.717739 7.140604 3.964407 0.167634 H 5.132779 1.420255 4.174700 0.377615 H 0.511253 4.271257 4.927081 0.176173 H 0.019205 5.792726 4.861656 0.167005 H 1.114863 5.260353 3.824212 0.167635 H 7.145334 3.781081 3.613919 0.377615 Ru 4.692969 0.681778 7.823045 0.974543 Ru 7.804897 4.332223 -0.034426 0.974547 Ru 2.646402 7.927665 7.754194 0.974551 Ru 0.326432 5.206226 0.034426 0.974547 C 4.295384 -0.518462 11.156419 -0.117636 C 4.513726 0.637416 12.119092 -0.450333 C 8.135128 3.985747 12.209440 -0.117636 C 7.028374 3.587221 11.246767 -0.450333 C 3.043987 9.127905 4.420820 -0.117636 C 2.825645 7.972027 3.458147 -0.450333 C -0.795757 4.623696 3.367799 -0.117636 C 0.310997 5.022222 4.330472 -0.450333 O 3.233793 1.060146 9.173280 -0.627873 O 1.145399 8.135944 9.122343 -0.704254 O 1.602141 0.091217 10.881636 -0.833799 O 6.043838 0.415236 9.319083 -0.681853 O 3.964538 7.498982 9.227645 -0.655825 O 5.408545 8.413012 11.093175 -0.818211 O 2.367420 7.860586 11.932165 -0.491580 O 6.408403 4.784120 14.192578 -0.627875 O -0.908736 5.726342 14.243516 -0.704252 O 7.106887 6.548556 12.484222 -0.833799 O 7.489917 2.111557 14.046775 -0.681855 O 0.166369 3.043543 14.138214 -0.655824 O -0.507606 1.473077 12.272684 -0.818211 O -0.443445 4.563303 11.433693 -0.491580 O 4.105578 7.549297 6.403959 -0.627871 O 6.193972 0.473499 6.454896 -0.704256 O 5.737230 8.518226 4.695603 -0.833799 O 1.295533 8.194207 6.258156 -0.681851 O 3.374833 1.110461 6.349594 -0.655828 O 1.930826 0.196431 4.484064 -0.818211 O 4.971951 0.748857 3.645074 -0.491580 O 0.930968 3.825323 1.384661 -0.627870 O 8.248107 2.883101 1.333723 -0.704258 O 0.232484 2.060887 3.093017 -0.833799 O -0.150546 6.497886 1.530464 -0.681850 O 7.173002 5.565900 1.439025 -0.655829 O 7.846977 7.136366 3.304555 -0.818211 O 7.782816 4.046140 4.143546 -0.491580 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 Nd -1.995844 8.733433 11.682929 2.231001 110.106663 0.23183607E+04 0.73791297E+05 14.831151 12.537806 2.861950 2.592860 0.997305 79.068488 181.362623 0.756813 0.254269 -1.351282 -0.026911 0.022941 -0.000000 0.035363 -0.016902 0.017236 0.020219 0.005417 0.585244 -0.116920 -0.080423 0.197344 17.249534 20.157051 1.953675 -0.735818 20.783337 -0.863156 10.808213 -0.000606 2 Nd 9.335215 -0.123990 3.894310 2.231004 110.106546 0.23183578E+04 0.73791180E+05 14.831139 12.537797 2.861956 2.592862 0.997305 79.068465 181.362530 0.756813 0.254269 -1.351282 0.026912 -0.022942 0.000000 0.035364 -0.016902 0.017236 0.020218 0.005417 0.585244 -0.116920 -0.080423 0.197344 17.249519 20.157032 1.953673 -0.735817 20.783319 -0.863155 10.808205 -0.000608 3 P 2.853524 -0.170322 10.035480 1.182495 80.611903 0.15587871E+04 0.49715562E+05 14.841239 12.251477 0.078661 1.790450 0.999430 53.530542 171.098416 0.531838 0.361095 -1.118624 -0.181601 0.087105 -0.019896 0.202391 -0.023225 0.049227 0.054461 -0.244273 0.000627 -0.145821 0.002923 0.142898 17.126925 21.005489 -1.079872 -5.249938 11.370587 1.014589 19.004698 0.002431 4 P 4.272254 8.692841 10.166018 1.220394 75.584493 0.14289454E+04 0.44608453E+05 14.192223 11.726203 0.106149 1.809170 0.999321 51.907087 164.313117 0.543719 0.360853 -1.118454 0.163875 -0.062963 0.014502 0.176152 0.003388 -0.030564 -0.013142 -0.282718 0.033161 -0.152597 0.015242 0.137356 16.272318 18.840932 -1.462716 5.175098 11.445467 -0.709247 18.530555 0.002712 5 P 7.563180 5.354337 13.330378 1.182495 80.611931 0.15587871E+04 0.49715564E+05 14.841244 12.251478 0.078661 1.790450 0.999430 53.530531 171.098385 0.531838 0.361095 -1.118624 -0.114748 0.165526 0.019896 0.202390 0.016110 0.045984 0.057225 0.246554 0.000625 -0.145821 0.002923 0.142898 17.126933 11.949427 -2.531430 1.832687 20.426671 -5.023210 19.004703 0.002431 6 P -0.963743 2.550759 13.199841 1.220395 75.584432 0.14289442E+04 0.44608406E+05 14.192216 11.726199 0.106144 1.809168 0.999321 51.907077 164.313086 0.543719 0.360853 -1.118454 0.088106 -0.151844 -0.014502 0.176152 0.047399 -0.008139 -0.032259 0.266436 0.033161 -0.152597 0.015242 0.137355 16.272308 12.087862 -2.545126 -1.519342 18.198520 4.997621 18.530543 0.002713 7 P 4.485847 8.779765 5.541759 1.182495 80.611873 0.15587863E+04 0.49715534E+05 14.841237 12.251475 0.078661 1.790450 0.999430 53.530530 171.098381 0.531838 0.361095 -1.118624 0.181601 -0.087105 0.019896 0.202391 -0.023223 0.049227 0.054461 -0.244271 0.000627 -0.145820 0.002923 0.142897 17.126922 21.005486 -1.079871 -5.249938 11.370585 1.014590 19.004696 0.002431 8 P 3.067117 -0.083398 5.411221 1.220394 75.584497 0.14289455E+04 0.44608456E+05 14.192222 11.726203 0.106150 1.809170 0.999321 51.907084 164.313094 0.543719 0.360853 -1.118454 -0.163875 0.062964 -0.014502 0.176152 0.003386 -0.030564 -0.013142 -0.282720 0.033161 -0.152598 0.015242 0.137357 16.272317 18.840930 -1.462716 5.175097 11.445467 -0.709245 18.530553 0.002712 9 P -0.223809 3.255106 2.246861 1.182495 80.611908 0.15587867E+04 0.49715550E+05 14.841243 12.251478 0.078661 1.790450 0.999430 53.530517 171.098337 0.531838 0.361095 -1.118624 0.114748 -0.165526 -0.019896 0.202390 0.016112 0.045983 0.057226 0.246551 0.000625 -0.145820 0.002923 0.142897 17.126932 11.949426 -2.531433 1.832689 20.426669 -5.023206 19.004700 0.002431 10 P 8.303114 6.058684 2.377398 1.220395 75.584442 0.14289442E+04 0.44608409E+05 14.192217 11.726199 0.106145 1.809169 0.999321 51.907081 164.313099 0.543719 0.360853 -1.118454 -0.088105 0.151844 0.014502 0.176152 0.047397 -0.008140 -0.032259 0.266440 0.033162 -0.152598 0.015242 0.137356 16.272309 12.087862 -2.545124 -1.519339 18.198519 4.997621 18.530546 0.002713 11 H 3.740533 0.716297 12.715700 0.176173 0.951283 0.68784222E+01 0.64092779E+02 1.533175 1.482002 -0.780129 2.536794 0.999818 2.950635 7.676994 0.548967 1.197402 -0.731291 -0.016289 -0.002712 0.009405 0.019004 -0.001641 -0.003572 0.003440 0.000886 -0.001508 -0.004420 -0.001399 0.005819 1.548688 1.800536 -0.037984 -0.365547 1.288543 0.075667 1.556986 0.000112 12 H 5.320701 0.471245 12.650276 0.167005 1.036128 0.77377253E+01 0.75307487E+02 1.707759 1.637497 -0.903837 2.470998 0.998751 3.280856 9.135183 0.484287 1.299508 -0.706451 0.013502 -0.008909 0.010777 0.019437 -0.001462 0.005753 0.000506 -0.004325 0.002587 -0.007119 0.001911 0.005207 1.738155 2.072987 -0.017208 0.447765 1.450115 0.009702 1.691364 0.000011 13 H 4.621632 1.468839 11.612832 0.167635 0.970811 0.73297915E+01 0.70232753E+02 1.617737 1.579806 -0.967758 2.440889 0.998311 3.233070 8.872150 0.500623 1.276871 -0.711027 -0.000786 0.016575 -0.013590 0.021449 -0.001950 -0.000765 -0.003846 -0.014153 -0.001154 -0.007414 -0.001599 0.009012 1.625311 1.410241 0.174404 -0.027181 1.953329 -0.263913 1.512364 0.000104 14 H 2.206592 7.189188 11.402539 0.377615 0.573790 0.37670646E+01 0.31154118E+02 1.228633 1.206793 -1.196985 2.462316 0.999705 2.389687 6.486609 0.510858 1.449752 -0.675714 -0.004918 -0.035040 -0.016086 0.038869 0.011083 0.000213 0.003195 -0.042918 -0.008291 -0.022786 -0.003096 0.025882 1.231270 1.102372 0.130288 0.033166 1.450144 0.125786 1.141292 0.000219 15 H 6.828118 4.338186 10.650158 0.176173 0.951284 0.68784285E+01 0.64092850E+02 1.533176 1.482002 -0.780129 2.536794 0.999818 2.950635 7.676994 0.548967 1.197402 -0.731291 0.000100 0.016513 -0.009405 0.019004 -0.001697 0.003962 -0.002983 0.000184 -0.001508 -0.004420 -0.001399 0.005819 1.548689 1.313239 -0.116091 0.132567 1.775841 -0.348965 1.556986 0.000112 16 H 7.320166 2.816717 10.715583 0.167005 1.036127 0.77377110E+01 0.75307333E+02 1.707759 1.637497 -0.903828 2.471002 0.998752 3.280855 9.135187 0.484286 1.299510 -0.706450 0.010933 -0.011922 -0.010777 0.019437 -0.000713 -0.000411 0.005760 0.005022 0.002587 -0.007119 0.001911 0.005207 1.738156 1.471094 -0.113683 -0.061286 2.052007 0.443657 1.691365 0.000011 17 H 6.224508 3.349090 11.753027 0.167635 0.970811 0.73297957E+01 0.70232802E+02 1.617738 1.579806 -0.967766 2.440885 0.998311 3.233071 8.872153 0.500623 1.276870 -0.711028 -0.016491 -0.001847 0.013590 0.021449 0.000359 -0.003676 -0.001364 0.014664 -0.001154 -0.007414 -0.001599 0.009012 1.625311 1.885218 0.250535 -0.256285 1.478352 -0.068607 1.512365 0.000104 18 H 0.194037 4.828362 11.963320 0.377615 0.573790 0.37670640E+01 0.31154105E+02 1.228632 1.206792 -1.196983 2.462316 0.999705 2.389687 6.486604 0.510859 1.449750 -0.675715 0.033820 0.010401 0.016086 0.038869 0.017235 0.003121 0.000716 0.033840 -0.008291 -0.022785 -0.003096 0.025882 1.231268 1.400711 0.178107 0.118952 1.151802 0.052655 1.141292 0.000219 19 H 3.598838 7.893146 2.861539 0.176173 0.951284 0.68784304E+01 0.64092876E+02 1.533176 1.482003 -0.780128 2.536794 0.999818 2.950637 7.677001 0.548966 1.197402 -0.731291 0.016289 0.002712 -0.009405 0.019004 -0.001641 -0.003572 0.003440 0.000886 -0.001508 -0.004420 -0.001399 0.005819 1.548689 1.800538 -0.037984 -0.365547 1.288544 0.075667 1.556987 0.000112 20 H 2.018670 8.138198 2.926963 0.167005 1.036131 0.77377509E+01 0.75307787E+02 1.707761 1.637498 -0.903842 2.470995 0.998751 3.280860 9.135193 0.484287 1.299506 -0.706451 -0.013502 0.008909 -0.010777 0.019437 -0.001463 0.005753 0.000506 -0.004325 0.002587 -0.007119 0.001911 0.005207 1.738157 2.072990 -0.017208 0.447765 1.450116 0.009702 1.691366 0.000011 21 H 2.717739 7.140604 3.964407 0.167634 0.970812 0.73298009E+01 0.70232874E+02 1.617739 1.579808 -0.967760 2.440888 0.998311 3.233072 8.872161 0.500623 1.276872 -0.711027 0.000786 -0.016575 0.013590 0.021449 -0.001950 -0.000765 -0.003846 -0.014154 -0.001154 -0.007414 -0.001599 0.009012 1.625313 1.410242 0.174404 -0.027181 1.953332 -0.263913 1.512366 0.000104 22 H 5.132779 1.420255 4.174700 0.377615 0.573789 0.37670580E+01 0.31154045E+02 1.228631 1.206791 -1.196982 2.462317 0.999705 2.389685 6.486599 0.510859 1.449751 -0.675715 0.004918 0.035040 0.016086 0.038869 0.011083 0.000213 0.003195 -0.042918 -0.008291 -0.022785 -0.003096 0.025881 1.231268 1.102371 0.130287 0.033166 1.450142 0.125786 1.141291 0.000219 23 H 0.511253 4.271257 4.927081 0.176173 0.951284 0.68784267E+01 0.64092826E+02 1.533175 1.482002 -0.780129 2.536794 0.999818 2.950635 7.676992 0.548967 1.197401 -0.731291 -0.000100 -0.016513 0.009405 0.019004 -0.001697 0.003962 -0.002983 0.000184 -0.001508 -0.004420 -0.001399 0.005819 1.548688 1.313239 -0.116091 0.132567 1.775841 -0.348964 1.556986 0.000112 24 H 0.019205 5.792726 4.861656 0.167005 1.036129 0.77377329E+01 0.75307598E+02 1.707761 1.637499 -0.903832 2.471000 0.998751 3.280859 9.135201 0.484286 1.299510 -0.706451 -0.010933 0.011922 0.010777 0.019437 -0.000713 -0.000411 0.005760 0.005022 0.002587 -0.007119 0.001911 0.005207 1.738158 1.471096 -0.113683 -0.061286 2.052010 0.443658 1.691368 0.000011 25 H 1.114863 5.260353 3.824212 0.167635 0.970812 0.73298061E+01 0.70232929E+02 1.617739 1.579807 -0.967769 2.440884 0.998311 3.233073 8.872161 0.500623 1.276871 -0.711027 0.016491 0.001847 -0.013590 0.021449 0.000359 -0.003676 -0.001364 0.014664 -0.001154 -0.007414 -0.001599 0.009012 1.625313 1.885219 0.250536 -0.256285 1.478353 -0.068607 1.512366 0.000104 26 H 7.145334 3.781081 3.613919 0.377615 0.573789 0.37670589E+01 0.31154054E+02 1.228631 1.206791 -1.196981 2.462317 0.999705 2.389686 6.486602 0.510859 1.449750 -0.675715 -0.033820 -0.010401 -0.016086 0.038868 0.017235 0.003121 0.000716 0.033840 -0.008291 -0.022785 -0.003096 0.025881 1.231268 1.400710 0.178106 0.118952 1.151801 0.052655 1.141291 0.000219 27 Ru 4.692969 0.681778 7.823045 0.974543 124.011187 0.28626747E+04 0.97930748E+05 16.710481 14.471901 2.026825 2.311659 0.999012 78.824260 199.703804 0.652602 0.274353 -1.300369 0.111855 0.458738 0.011549 0.472319 -0.056694 0.007121 -0.000241 0.228096 -0.171312 -0.098857 -0.057286 0.156143 19.317239 17.181868 -1.006151 -0.083669 10.710161 -0.026657 30.059687 1.384441 28 Ru 7.804897 4.332223 -0.034426 0.974547 124.010740 0.28626611E+04 0.97930123E+05 16.710391 14.471824 2.026842 2.311665 0.999012 78.824378 199.703634 0.652607 0.274352 -1.300371 -0.435253 -0.183046 -0.011549 0.472318 -0.089492 -0.001365 0.006993 -0.181213 -0.171335 -0.098842 -0.057294 0.156136 19.317134 11.186668 -1.967076 -0.013078 16.705221 -0.086836 30.059512 1.384444 29 Ru 2.646402 7.927665 7.754194 0.974551 124.010603 0.28626579E+04 0.97930150E+05 16.710577 14.471984 2.026793 2.311650 0.999012 78.823239 199.701994 0.652591 0.274358 -1.300362 -0.111854 -0.458732 -0.011548 0.472314 -0.056706 0.007120 -0.000242 0.228145 -0.171262 -0.098892 -0.057270 0.156162 19.317355 17.181961 -1.006154 -0.083671 10.710222 -0.026656 30.059881 1.384461 30 Ru 0.326432 5.206226 0.034426 0.974547 124.011158 0.28626746E+04 0.97930909E+05 16.710674 14.472067 2.026763 2.311641 0.999012 78.823164 199.702293 0.652586 0.274360 -1.300359 0.435246 0.183045 0.011548 0.472311 -0.089522 -0.001368 0.006992 -0.181278 -0.171250 -0.098900 -0.057266 0.156166 19.317469 11.186853 -1.967100 -0.013077 16.705483 -0.086837 30.060071 1.384453 31 C 4.295384 -0.518462 11.156419 -0.117636 33.825836 0.60601523E+03 0.15310488E+05 9.036862 8.187407 -0.305944 1.888892 0.994865 29.838499 85.765984 0.584467 0.414802 -1.077094 -0.012022 -0.021999 0.249545 0.250801 0.035951 -0.001270 -0.023876 -0.186810 -0.056573 -0.090796 -0.022957 0.113753 9.696278 10.040641 0.876654 0.164436 9.499053 1.000676 9.549138 -0.000733 32 C 4.513726 0.637416 12.119092 -0.450333 26.340110 0.44020495E+03 0.10406405E+05 7.556920 6.833579 0.030943 1.976353 0.997482 31.876583 92.614838 0.651310 0.397807 -1.073861 -0.020876 -0.079408 -0.042120 0.092280 0.002112 0.010405 0.017522 -0.095873 -0.018939 -0.047470 -0.008785 0.056255 7.904190 7.715630 0.938251 0.710891 8.094202 1.750700 7.902739 0.001189 33 C 8.135128 3.985747 12.209440 -0.117636 33.825850 0.60601572E+03 0.15310503E+05 9.036864 8.187410 -0.305944 1.888892 0.994865 29.838499 85.765983 0.584467 0.414802 -1.077094 0.019819 0.015352 -0.249545 0.250801 0.063343 -0.023374 -0.005033 0.154979 -0.056572 -0.090796 -0.022957 0.113753 9.696280 9.238626 0.748102 0.962040 10.301075 0.320738 9.549140 -0.000733 34 C 7.028374 3.587221 11.246767 -0.450333 26.340087 0.44020452E+03 0.10406393E+05 7.556917 6.833577 0.030952 1.976356 0.997482 31.876571 92.614811 0.651310 0.397807 -1.073861 0.075103 0.033181 0.042120 0.092280 0.016989 0.015655 0.013047 0.089749 -0.018939 -0.047469 -0.008785 0.056255 7.904187 7.791471 0.950409 1.616122 8.018351 0.979007 7.902739 0.001189 35 C 3.043987 9.127905 4.420820 -0.117636 33.825837 0.60601528E+03 0.15310489E+05 9.036861 8.187407 -0.305944 1.888892 0.994865 29.838496 85.765969 0.584467 0.414802 -1.077094 0.012022 0.021999 -0.249545 0.250801 0.035951 -0.001270 -0.023876 -0.186810 -0.056573 -0.090796 -0.022957 0.113753 9.696277 10.040641 0.876653 0.164436 9.499052 1.000679 9.549139 -0.000734 36 C 2.825645 7.972027 3.458147 -0.450333 26.340110 0.44020489E+03 0.10406404E+05 7.556921 6.833580 0.030938 1.976351 0.997482 31.876587 92.614869 0.651309 0.397807 -1.073861 0.020876 0.079408 0.042121 0.092280 0.002112 0.010405 0.017523 -0.095873 -0.018939 -0.047470 -0.008785 0.056255 7.904192 7.715632 0.938251 0.710891 8.094203 1.750699 7.902741 0.001189 37 C -0.795757 4.623696 3.367799 -0.117636 33.825851 0.60601569E+03 0.15310502E+05 9.036865 8.187410 -0.305944 1.888892 0.994865 29.838500 85.765988 0.584467 0.414802 -1.077094 -0.019819 -0.015352 0.249545 0.250801 0.063343 -0.023374 -0.005032 0.154978 -0.056573 -0.090796 -0.022957 0.113753 9.696281 9.238627 0.748103 0.962043 10.301075 0.320738 9.549141 -0.000733 38 C 0.310997 5.022222 4.330472 -0.450333 26.340090 0.44020451E+03 0.10406393E+05 7.556919 6.833578 0.030948 1.976355 0.997482 31.876575 92.614839 0.651309 0.397808 -1.073861 -0.075103 -0.033181 -0.042120 0.092280 0.016988 0.015655 0.013047 0.089750 -0.018939 -0.047469 -0.008785 0.056255 7.904189 7.791474 0.950410 1.616123 8.018353 0.979008 7.902741 0.001189 39 O 3.233793 1.060146 9.173280 -0.627873 31.102241 0.56754635E+03 0.13821956E+05 7.821364 7.371499 0.208805 2.098556 0.999093 28.523316 75.330317 0.700481 0.359039 -1.139581 -0.029955 0.074879 -0.028531 0.085547 0.009986 -0.062467 -0.009263 0.055416 0.083004 -0.043868 -0.041202 0.085071 8.167590 7.355217 0.266522 -2.270192 7.286627 -1.380421 9.860926 0.029686 40 O 1.145399 8.135944 9.122343 -0.704254 39.130454 0.75670073E+03 0.19900848E+05 9.317141 8.662726 -0.137709 1.945686 0.999008 31.567062 88.046421 0.626242 0.371892 -1.124030 -0.036957 -0.056518 -0.061874 0.091589 -0.032692 -0.007107 0.046858 -0.051032 0.062645 -0.055697 -0.016495 0.072193 9.839954 8.721632 0.276328 -2.004391 8.383905 2.588294 12.414324 0.027245 41 O 1.602141 0.091217 10.881636 -0.833799 56.116957 0.83817752E+03 0.22464337E+05 11.743262 8.987265 0.072055 2.012084 0.998020 32.318105 89.038801 0.632409 0.361369 -1.139691 0.065909 0.149605 -0.007941 0.163672 -0.013303 -0.017686 0.036618 -0.051523 -0.023208 -0.036733 -0.020713 0.057446 14.528666 22.807619 -2.029766 -8.987976 8.054161 1.505051 12.724217 -0.003096 42 O 6.043838 0.415236 9.319083 -0.681853 37.380772 0.71296456E+03 0.18421537E+05 8.971338 8.365348 -0.002691 2.006524 0.998711 30.388974 83.242651 0.644046 0.368071 -1.130120 0.028555 0.062374 -0.039757 0.079288 -0.022999 0.010182 -0.042914 -0.048161 0.132626 -0.055993 -0.018569 0.074563 9.490504 8.007023 0.535339 1.876843 8.454116 -1.997089 12.010374 0.027259 43 O 3.964538 7.498982 9.227645 -0.655825 33.692793 0.61427707E+03 0.15268150E+05 8.283084 7.683837 0.141719 2.062044 0.999121 29.366412 78.506815 0.683692 0.360432 -1.137788 0.027013 -0.077165 -0.036592 0.089572 0.005627 0.056801 0.014677 0.023236 0.124250 -0.046850 -0.033573 0.080423 8.749867 7.353416 0.009818 2.454828 7.839523 1.552395 11.056663 0.029548 44 O 5.408545 8.413012 11.093175 -0.818211 53.316440 0.79521497E+03 0.21042033E+05 11.351386 8.781128 0.020843 2.013540 0.997092 31.459680 86.223964 0.636584 0.363620 -1.137508 -0.092415 -0.086465 0.039652 0.132624 0.000453 0.002746 -0.022879 -0.087276 0.008967 -0.045329 -0.007355 0.052684 13.824309 20.087085 -2.855912 8.474643 8.572110 -1.954465 12.813731 -0.002986 45 O 2.367420 7.860586 11.932165 -0.491580 22.449936 0.37172303E+03 0.81982585E+04 6.221628 5.872866 0.237999 2.148811 0.997703 25.932009 66.600655 0.798164 0.347946 -1.140967 0.071994 0.120395 -0.063133 0.153831 0.095807 -0.001930 -0.008427 -0.331568 -0.125737 -0.170522 -0.042205 0.212726 6.366577 5.141360 1.514479 -0.456833 8.204149 -1.081368 5.754221 0.002117 46 O 6.408403 4.784120 14.192578 -0.627875 31.102384 0.56754970E+03 0.13822059E+05 7.821390 7.371523 0.208807 2.098555 0.999093 28.523382 75.330566 0.700480 0.359039 -1.139580 -0.078677 0.017726 0.028530 0.085547 0.000826 0.000741 -0.063147 -0.058881 0.083004 -0.043869 -0.041203 0.085071 8.167618 7.205068 0.242451 -1.003733 7.436824 -2.460064 9.860964 0.029686 47 O -0.908736 5.726342 14.243516 -0.704252 39.130325 0.75669750E+03 0.19900741E+05 9.317121 8.662708 -0.137711 1.945687 0.999008 31.566995 88.046179 0.626243 0.371892 -1.124030 0.049956 0.045437 0.061874 0.091589 -0.023080 0.047392 0.000399 0.068909 0.062645 -0.055698 -0.016494 0.072192 9.839933 8.305985 0.209706 2.872892 8.799515 -1.569489 12.414298 0.027244 48 O 7.106887 6.548556 12.484222 -0.833799 56.117008 0.83817795E+03 0.22464352E+05 11.743270 8.987267 0.072055 2.012084 0.998020 32.318111 89.038825 0.632409 0.361369 -1.139691 -0.137289 -0.088755 0.007941 0.163672 -0.004585 0.038956 -0.011667 0.057256 -0.023208 -0.036733 -0.020712 0.057445 14.528679 9.058092 -4.233615 2.908566 21.803717 -8.636513 12.724226 -0.003096 49 O 7.489917 2.111557 14.046775 -0.681855 37.380859 0.71296670E+03 0.18421605E+05 8.971349 8.365358 -0.002682 2.006526 0.998711 30.389029 83.242825 0.644046 0.368071 -1.130120 -0.057070 -0.038067 0.039756 0.079288 -0.014319 -0.043983 0.003263 0.060125 0.132627 -0.055993 -0.018569 0.074562 9.490516 8.275613 0.578391 -2.268959 8.185549 1.537121 12.010386 0.027259 50 O 0.166369 3.043543 14.138214 -0.655824 33.692686 0.61427458E+03 0.15268073E+05 8.283068 7.683822 0.141715 2.062044 0.999121 29.366352 78.506612 0.683693 0.360432 -1.137788 0.080468 -0.014460 0.036592 0.089572 0.001714 0.005503 0.058408 -0.025591 0.124250 -0.046849 -0.033574 0.080423 8.749850 7.824265 0.085292 1.144315 7.368646 2.669571 11.056638 0.029547 51 O -0.507606 1.473077 12.272684 -0.818211 53.316393 0.79521440E+03 0.21042014E+05 11.351378 8.781124 0.020844 2.013541 0.997092 31.459678 86.223949 0.636584 0.363620 -1.137508 0.070749 0.104935 -0.039652 0.132624 0.014069 -0.023026 -0.000909 0.082620 0.008967 -0.045329 -0.007355 0.052684 13.824296 9.753116 -4.512285 -3.271068 18.906048 8.058501 12.813723 -0.002987 52 O -0.443445 4.563303 11.433693 -0.491580 22.449922 0.37172287E+03 0.81982537E+04 6.221624 5.872864 0.238000 2.148811 0.997703 25.932007 66.600631 0.798164 0.347946 -1.140967 -0.107484 -0.090141 0.063133 0.153831 0.142822 -0.008015 -0.003240 0.255070 -0.125737 -0.170521 -0.042205 0.212726 6.366572 7.654087 1.917228 -0.995437 5.691408 -0.622218 5.754221 0.002117 53 O 4.105578 7.549297 6.403959 -0.627871 31.102104 0.56754329E+03 0.13821865E+05 7.821350 7.371486 0.208784 2.098551 0.999093 28.523209 75.330017 0.700480 0.359040 -1.139580 0.029957 -0.074878 0.028531 0.085546 0.009986 -0.062463 -0.009264 0.055421 0.083008 -0.043868 -0.041201 0.085069 8.167575 7.355203 0.266522 -2.270186 7.286615 -1.380418 9.860907 0.029688 54 O 6.193972 0.473499 6.454896 -0.704256 39.130625 0.75670474E+03 0.19900977E+05 9.317159 8.662741 -0.137689 1.945691 0.999008 31.567172 88.046750 0.626243 0.371891 -1.124030 0.036957 0.056520 0.061873 0.091590 -0.032690 -0.007110 0.046858 -0.051035 0.062641 -0.055694 -0.016499 0.072193 9.839973 8.721650 0.276329 -2.004397 8.383919 2.588299 12.414350 0.027243 55 O 5.737230 8.518226 4.695603 -0.833799 56.116977 0.83817789E+03 0.22464349E+05 11.743266 8.987267 0.072055 2.012084 0.998020 32.318110 89.038823 0.632409 0.361369 -1.139691 -0.065909 -0.149605 0.007941 0.163672 -0.013303 -0.017685 0.036619 -0.051523 -0.023208 -0.036733 -0.020714 0.057447 14.528670 22.807624 -2.029768 -8.987979 8.054164 1.505053 12.724222 -0.003096 56 O 1.295533 8.194207 6.258156 -0.681851 37.380579 0.71296009E+03 0.18421394E+05 8.971316 8.365328 -0.002710 2.006520 0.998711 30.388858 83.242298 0.644046 0.368071 -1.130119 -0.028555 -0.062372 0.039757 0.079287 -0.023000 0.010179 -0.042914 -0.048157 0.132628 -0.055995 -0.018568 0.074562 9.490480 8.007002 0.535337 1.876836 8.454098 -1.997083 12.010340 0.027260 57 O 3.374833 1.110461 6.349594 -0.655828 33.692950 0.61428054E+03 0.15268256E+05 8.283101 7.683852 0.141739 2.062049 0.999121 29.366523 78.507136 0.683693 0.360431 -1.137789 -0.027011 0.077167 0.036592 0.089573 0.005627 0.056805 0.014676 0.023229 0.124248 -0.046854 -0.033571 0.080425 8.749886 7.353432 0.009817 2.454835 7.839538 1.552398 11.056688 0.029547 58 O 1.930826 0.196431 4.484064 -0.818211 53.316424 0.79521474E+03 0.21042025E+05 11.351383 8.781126 0.020844 2.013541 0.997092 31.459678 86.223950 0.636584 0.363620 -1.137508 0.092415 0.086465 -0.039652 0.132624 0.000454 0.002747 -0.022878 -0.087276 0.008967 -0.045329 -0.007354 0.052683 13.824304 20.087078 -2.855910 8.474640 8.572108 -1.954463 12.813726 -0.002986 59 O 4.971951 0.748857 3.645074 -0.491580 22.449903 0.37172233E+03 0.81982387E+04 6.221620 5.872859 0.238002 2.148812 0.997703 25.931997 66.600591 0.798165 0.347946 -1.140967 -0.071994 -0.120395 0.063132 0.153830 0.095808 -0.001930 -0.008427 -0.331568 -0.125736 -0.170522 -0.042204 0.212726 6.366568 5.141354 1.514477 -0.456832 8.204138 -1.081365 5.754213 0.002117 60 O 0.930968 3.825323 1.384661 -0.627870 31.101979 0.56754050E+03 0.13821779E+05 7.821328 7.371468 0.208781 2.098551 0.999093 28.523148 75.329798 0.700481 0.359040 -1.139580 0.078675 -0.017730 -0.028531 0.085546 0.000825 0.000738 -0.063141 -0.058889 0.083008 -0.043868 -0.041200 0.085068 8.167552 7.205015 0.242452 -1.003726 7.436764 -2.460036 9.860876 0.029687 61 O 8.248107 2.883101 1.333723 -0.704258 39.130749 0.75670764E+03 0.19901072E+05 9.317176 8.662756 -0.137684 1.945691 0.999008 31.567232 88.046953 0.626242 0.371891 -1.124031 -0.049959 -0.045437 -0.061873 0.091590 -0.023076 0.047392 0.000394 0.068912 0.062639 -0.055693 -0.016500 0.072193 9.839993 8.306026 0.209706 2.872910 8.799572 -1.569505 12.414381 0.027244 62 O 0.232484 2.060887 3.093017 -0.833799 56.116973 0.83817751E+03 0.22464336E+05 11.743264 8.987264 0.072055 2.012084 0.998020 32.318108 89.038807 0.632409 0.361368 -1.139691 0.137288 0.088755 -0.007941 0.163672 -0.004586 0.038957 -0.011667 0.057257 -0.023208 -0.036733 -0.020714 0.057447 14.528670 9.058091 -4.233617 2.908567 21.803700 -8.636504 12.724218 -0.003097 63 O -0.150546 6.497886 1.530464 -0.681850 37.380443 0.71295686E+03 0.18421290E+05 8.971294 8.365309 -0.002710 2.006521 0.998711 30.388801 83.242089 0.644047 0.368071 -1.130119 0.057066 0.038067 -0.039757 0.079286 -0.014323 -0.043982 0.003259 0.060122 0.132629 -0.055995 -0.018566 0.074561 9.490455 8.275569 0.578388 -2.268944 8.185494 1.537104 12.010302 0.027260 64 O 7.173002 5.565900 1.439025 -0.655829 33.693088 0.61428365E+03 0.15268353E+05 8.283124 7.683871 0.141743 2.062049 0.999121 29.366587 78.507367 0.683692 0.360431 -1.137789 -0.080470 0.014457 -0.036592 0.089573 0.001716 0.005500 0.058412 -0.025582 0.124248 -0.046855 -0.033570 0.080425 8.749911 7.824315 0.085289 1.144321 7.368696 2.669597 11.056724 0.029547 65 O 7.846977 7.136366 3.304555 -0.818211 53.316418 0.79521480E+03 0.21042028E+05 11.351383 8.781127 0.020844 2.013541 0.997092 31.459681 86.223968 0.636584 0.363620 -1.137508 -0.070749 -0.104935 0.039652 0.132624 0.014070 -0.023024 -0.000909 0.082620 0.008967 -0.045329 -0.007354 0.052683 13.824301 9.753116 -4.512284 -3.271066 18.906058 8.058507 12.813730 -0.002986 66 O 7.782816 4.046140 4.143546 -0.491580 22.449938 0.37172329E+03 0.81982654E+04 6.221629 5.872869 0.237999 2.148811 0.997703 25.932013 66.600664 0.798163 0.347946 -1.140967 0.107483 0.090141 -0.063132 0.153830 0.142822 -0.008015 -0.003240 0.255070 -0.125736 -0.170521 -0.042204 0.212726 6.366577 7.654092 1.917230 -0.995438 5.691412 -0.622219 5.754225 0.002117 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 5.999858 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= 61898 The rms potential error without charges in kcal/mol is= 8.80784 The rms potential error with partial charges in kcal/mol is= 3.18907 The RRMSE value at monopole order= 0.36207 The rms potential error with partial charges and cloud penetration in kcal/mol is= 3.19876 The RRMSE value at monopole order with cloud penetration is= 0.36317 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.72077 The RRMSE value at dipole order= 0.08183 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.72426 The RRMSE value at dipole order with cloud penetration= 0.08223 ****************************************************** 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.