178 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 13.410500 0.000000 0.000000 }, { -6.705250 11.613834 0.000000 }, { 0.000000 0.000000 14.580800 }] Sm 0.000000 7.742479 9.737933 2.065293 Sm 6.705250 3.871355 12.133267 2.065291 Sm 6.705250 3.871355 4.842867 2.065293 Sm 0.000000 7.742479 2.447533 2.065291 Cu 6.705250 0.000000 7.290400 0.776763 Cu 3.352625 5.806917 7.290400 0.776756 Cu -3.352625 5.806917 7.290400 0.776751 Cu 6.705250 0.000000 0.000000 0.776762 Cu -3.352625 5.806917 0.000000 0.776754 Cu 3.352625 5.806917 0.000000 0.776756 H 4.550853 0.275248 6.156014 0.255433 H -3.352625 10.011125 6.985661 0.126439 H -3.026079 11.150442 8.016524 0.141401 H -1.925077 10.646402 4.490886 0.146997 H -1.827851 9.388623 5.422600 0.148506 H 4.668195 7.535055 6.156014 0.255432 H 3.640951 9.511730 6.985661 0.126443 H 4.464355 8.659275 8.016524 0.141403 H 3.477343 7.957799 4.490886 0.146999 H 2.339462 8.502488 5.422600 0.148511 H 10.896702 3.803531 6.156014 0.255434 H -0.288326 3.704813 6.985661 0.126444 H -1.438276 3.417951 8.016524 0.141405 H -1.552265 4.623467 4.490886 0.146999 H -0.511611 5.336557 5.422600 0.148508 H -2.154397 11.338586 1.134386 0.255431 H 3.352625 1.602709 0.304739 0.126440 H 3.679171 0.463392 13.854676 0.141402 H 4.780173 0.967432 2.799514 0.146998 H 4.877399 2.225211 1.867800 0.148507 H -2.037055 4.078779 1.134386 0.255432 H 10.346201 2.102104 0.304739 0.126443 H 11.169605 2.954559 13.854676 0.141402 H 10.182593 3.656035 2.799514 0.146999 H 9.044712 3.111346 1.867800 0.148511 H 4.191452 7.810303 1.134386 0.255433 H 6.416924 7.909021 0.304739 0.126444 H 5.266974 8.195883 13.854676 0.141406 H 5.152985 6.990367 2.799514 0.146999 H 6.193639 6.277277 1.867800 0.148508 H 2.154397 11.338586 8.424786 0.255433 H 10.057875 1.602709 7.595139 0.126439 H 9.731329 0.463392 6.564276 0.141402 H 8.630327 0.967432 10.089914 0.146998 H 8.533101 2.225211 9.158200 0.148506 H 2.037055 4.078779 8.424786 0.255432 H 3.064299 2.102104 7.595139 0.126444 H 2.240895 2.954559 6.564276 0.141403 H 3.227907 3.656035 10.089914 0.147000 H 4.365788 3.111346 9.158200 0.148511 H -4.191452 7.810303 8.424786 0.255434 H 6.993576 7.909021 7.595139 0.126444 H 8.143526 8.195883 6.564276 0.141406 H 8.257515 6.990367 10.089914 0.146999 H 7.216861 6.277277 9.158200 0.148508 H 8.859647 0.275248 13.446414 0.255431 H 3.352625 10.011125 14.276061 0.126440 H 3.026079 11.150442 0.726124 0.141403 H 1.925077 10.646402 11.781286 0.146998 H 1.827851 9.388623 12.713000 0.148507 H 8.742305 7.535055 13.446414 0.255432 H -3.640951 9.511730 14.276061 0.126443 H -4.464355 8.659275 0.726124 0.141403 H -3.477343 7.957799 11.781286 0.147000 H -2.339462 8.502488 12.713000 0.148511 H 2.513798 3.803531 13.446414 0.255433 H 0.288326 3.704813 14.276061 0.126444 H 1.438276 3.417951 0.726124 0.141407 H 1.552265 4.623467 11.781286 0.146999 H 0.511611 5.336557 12.713000 0.148508 C -1.843944 9.486180 8.283352 0.647624 C -2.633152 10.474517 7.440582 -0.224673 C -1.471132 10.275920 5.265127 -0.247572 C -0.004694 10.170234 4.969137 0.687482 C 2.431994 8.467646 8.283352 0.647621 C 3.682523 8.656952 7.440582 -0.224674 C 2.929524 7.749911 5.265127 -0.247576 C 2.104778 6.532782 4.969137 0.687490 C -0.588050 5.273842 8.283352 0.647623 C -1.049372 4.096199 7.440582 -0.224674 C -1.458392 5.201836 5.265127 -0.247579 C -2.100084 6.524652 4.969137 0.687486 C 4.861306 2.127654 13.587848 0.647623 C 4.072098 1.139317 14.430618 -0.224675 C 5.234118 1.337914 2.025273 -0.247574 C 6.700556 1.443600 2.321263 0.687481 C 9.137244 3.146188 13.587848 0.647619 C 10.387773 2.956882 14.430618 -0.224674 C 9.634774 3.863923 2.025273 -0.247576 C 8.810028 5.081052 2.321263 0.687489 C 6.117200 6.339992 13.587848 0.647623 C 5.655878 7.517635 14.430618 -0.224674 C 5.246858 6.411998 2.025273 -0.247579 C 4.605166 5.089182 2.321263 0.687486 C 8.549194 2.127654 6.297448 0.647624 C 9.338402 1.139317 7.140218 -0.224674 C 8.176382 1.337914 9.315673 -0.247572 C 6.709944 1.443600 9.611663 0.687482 C 4.273256 3.146188 6.297448 0.647621 C 3.022727 2.956882 7.140218 -0.224674 C 3.775726 3.863923 9.315673 -0.247576 C 4.600472 5.081052 9.611663 0.687490 C 7.293300 6.339992 6.297448 0.647623 C 7.754622 7.517635 7.140218 -0.224674 C 8.163642 6.411998 9.315673 -0.247579 C 8.805334 5.089182 9.611663 0.687486 C 1.843944 9.486180 0.992952 0.647623 C 2.633152 10.474517 0.150182 -0.224675 C 1.471132 10.275920 12.555527 -0.247574 C 0.004694 10.170234 12.259537 0.687481 C -2.431994 8.467646 0.992952 0.647620 C -3.682523 8.656952 0.150182 -0.224674 C -2.929524 7.749911 12.555527 -0.247576 C -2.104778 6.532782 12.259537 0.687489 C 0.588050 5.273842 0.992952 0.647623 C 1.049372 4.096199 0.150182 -0.224675 C 1.458392 5.201836 12.555527 -0.247579 C 2.100084 6.524652 12.259537 0.687486 N -1.750741 11.127214 6.441797 -0.279627 N 3.806570 7.566413 6.441797 -0.279626 N -2.055830 4.534041 6.441797 -0.279622 N 4.954509 0.486620 0.848603 -0.279623 N 10.511820 4.047421 0.848603 -0.279625 N 4.649420 7.079793 0.848603 -0.279622 N 8.455991 0.486620 8.139003 -0.279627 N 2.898680 4.047421 8.139003 -0.279626 N 8.761080 7.079793 8.139003 -0.279622 N 1.750741 11.127214 13.732197 -0.279623 N -3.806570 7.566413 13.732197 -0.279625 N 2.055830 4.534041 13.732197 -0.279622 O -0.593415 9.443208 8.121506 -0.669787 O -2.429312 8.771929 9.129039 -0.619955 O 0.820052 10.760217 5.728796 -0.529064 O 0.350014 9.507085 3.979100 -0.660031 O 1.769515 7.406142 8.121506 -0.669781 O 2.106119 9.331716 9.129039 -0.619939 O 2.203345 5.523539 5.728796 -0.529063 O 1.353119 6.557171 3.979100 -0.660043 O -1.176101 6.378318 8.121506 -0.669771 O 0.323193 5.124024 9.129039 -0.619957 O -3.023397 6.943911 5.728796 -0.529058 O -1.703134 7.163413 3.979100 -0.660037 O 6.111835 2.170626 13.749694 -0.669786 O 4.275938 2.841905 12.742161 -0.619956 O 7.525302 0.853617 1.561604 -0.529062 O 7.055264 2.106749 3.311300 -0.660032 O 8.474765 4.207692 13.749694 -0.669779 O 8.811369 2.282118 12.742161 -0.619939 O 8.908595 6.090295 1.561604 -0.529062 O 8.058369 5.056663 3.311300 -0.660043 O 5.529149 5.235516 13.749694 -0.669771 O 7.028443 6.489810 12.742161 -0.619957 O 3.681853 4.669923 1.561604 -0.529059 O 5.002117 4.450421 3.311300 -0.660037 O 7.298665 2.170626 6.459294 -0.669787 O 9.134562 2.841905 5.451761 -0.619955 O 5.885198 0.853617 8.852004 -0.529064 O 6.355236 2.106749 10.601700 -0.660031 O 4.935735 4.207692 6.459294 -0.669780 O 4.599131 2.282118 5.451761 -0.619940 O 4.501905 6.090295 8.852004 -0.529063 O 5.352131 5.056663 10.601700 -0.660043 O 7.881351 5.235516 6.459294 -0.669771 O 6.382057 6.489810 5.451761 -0.619957 O 9.728647 4.669923 8.852004 -0.529058 O 8.408384 4.450421 10.601700 -0.660037 O 0.593415 9.443208 0.831106 -0.669786 O 2.429312 8.771929 1.838639 -0.619956 O -0.820052 10.760217 13.019196 -0.529062 O -0.350014 9.507085 11.269500 -0.660032 O -1.769515 7.406142 0.831106 -0.669779 O -2.106119 9.331716 1.838639 -0.619939 O -2.203345 5.523539 13.019196 -0.529062 O -1.353119 6.557171 11.269500 -0.660043 O 1.176101 6.378318 0.831106 -0.669771 O -0.323193 5.124024 1.838639 -0.619957 O 3.023397 6.943911 13.019196 -0.529059 O 1.703133 7.163413 11.269500 -0.660038 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 0.000000 7.742479 9.737933 2.065293 168.430601 0.42978649E+04 0.15801044E+06 19.425557 17.205510 2.552626 2.483630 0.999260 80.797129 192.682679 0.645000 0.258294 -1.359722 -0.000002 -0.000049 0.003512 0.003512 0.000015 -0.000005 -0.000043 -0.000026 -0.047819 -0.015940 0.007950 0.007989 21.869734 18.719568 0.000332 -0.000058 18.719232 0.000109 28.170401 0.002987 2 Sm 6.705250 3.871355 12.133267 2.065291 168.430756 0.42978707E+04 0.15801071E+06 19.425571 17.205525 2.552625 2.483629 0.999260 80.797154 192.682792 0.644999 0.258294 -1.359722 -0.000003 0.000049 -0.003512 0.003513 -0.000014 0.000002 -0.000043 -0.000019 -0.047819 -0.015940 0.007953 0.007987 21.869748 18.719577 -0.000340 0.000072 18.719250 0.000102 28.170418 0.002987 3 Sm 6.705250 3.871355 4.842867 2.065293 168.430640 0.42978662E+04 0.15801050E+06 19.425560 17.205513 2.552626 2.483630 0.999260 80.797134 192.682702 0.645000 0.258294 -1.359722 0.000002 0.000049 -0.003512 0.003512 0.000015 -0.000005 -0.000043 -0.000026 -0.047819 -0.015940 0.007950 0.007989 21.869738 18.719572 0.000332 -0.000058 18.719235 0.000109 28.170406 0.002987 4 Sm 0.000000 7.742479 2.447533 2.065291 168.430774 0.42978713E+04 0.15801074E+06 19.425573 17.205526 2.552625 2.483629 0.999260 80.797158 192.682805 0.644999 0.258294 -1.359722 0.000003 -0.000049 0.003512 0.003513 -0.000014 0.000002 -0.000043 -0.000019 -0.047819 -0.015940 0.007953 0.007987 21.869750 18.719579 -0.000341 0.000073 18.719251 0.000102 28.170419 0.002986 5 Cu 6.705250 0.000000 7.290400 0.776763 56.575275 0.11139166E+04 0.30767912E+05 12.474207 11.315385 1.416642 2.385263 0.995100 40.981154 100.264300 0.514450 0.431040 -1.136153 0.000000 0.000000 0.000000 0.000000 -0.013161 -0.076622 0.030420 -0.022565 0.069362 -0.080637 -0.010877 0.091514 13.965338 10.919323 3.956042 1.157104 16.527037 4.198718 14.449653 0.745750 6 Cu 3.352625 5.806917 7.290400 0.776756 56.575764 0.11139293E+04 0.30768359E+05 12.474295 11.315465 1.416607 2.385250 0.995100 40.981330 100.264970 0.514447 0.431041 -1.136152 0.000000 -0.000000 -0.000000 0.000000 -0.003192 0.064661 0.051146 0.034073 0.069355 -0.080641 -0.010876 0.091517 13.965450 11.699196 -4.406239 3.057727 15.747278 -3.101518 14.449876 0.745764 7 Cu -3.352625 5.806917 7.290400 0.776751 56.575626 0.11139255E+04 0.30768240E+05 12.474302 11.315469 1.416571 2.385240 0.995100 40.981241 100.264876 0.514446 0.431043 -1.136150 -0.000000 -0.000000 0.000000 0.000000 0.016353 0.011966 -0.081567 -0.011509 0.069354 -0.080639 -0.010874 0.091513 13.965452 18.551251 0.450242 -4.214760 8.895292 -1.097267 14.449812 0.745753 8 Cu 6.705250 0.000000 0.000000 0.776762 56.575108 0.11139132E+04 0.30767823E+05 12.474255 11.315430 1.416546 2.385235 0.995100 40.980925 100.264041 0.514445 0.431044 -1.136149 -0.000000 0.000000 -0.000000 0.000000 0.013160 0.076621 0.030413 -0.022578 0.069366 -0.080639 -0.010869 0.091508 13.965391 10.919344 -3.956036 -1.157107 16.527103 4.198740 14.449725 0.745736 9 Cu -3.352625 5.806917 0.000000 0.776754 56.575663 0.11139272E+04 0.30768296E+05 12.474305 11.315476 1.416577 2.385241 0.995100 40.981236 100.264840 0.514446 0.431042 -1.136150 -0.000000 -0.000000 0.000000 0.000000 0.003192 -0.064658 0.051148 0.034078 0.069355 -0.080641 -0.010875 0.091516 13.965460 11.699186 4.406237 -3.057719 15.747316 -3.101525 14.449879 0.745739 10 Cu 3.352625 5.806917 0.000000 0.776756 56.575243 0.11139155E+04 0.30767902E+05 12.474270 11.315437 1.416537 2.385232 0.995100 40.981004 100.264262 0.514445 0.431044 -1.136149 -0.000000 0.000000 0.000000 0.000000 -0.016358 -0.011969 -0.081564 -0.011510 0.069351 -0.080640 -0.010870 0.091510 13.965418 18.551218 -0.450246 4.214748 8.895266 -1.097272 14.449771 0.745743 11 H 4.550853 0.275248 6.156014 0.255433 0.688343 0.46138387E+01 0.40259621E+02 1.391630 1.334785 -0.998353 2.470835 0.999091 3.008459 8.469339 0.484738 1.448076 -0.673921 -0.019712 0.023235 -0.012868 0.033076 -0.004442 -0.008898 0.001791 0.002652 0.020308 -0.009520 -0.003622 0.013142 1.436047 1.171287 -0.190204 0.006453 1.886509 -0.144632 1.250344 0.000781 12 H -3.352625 10.011125 6.985661 0.126439 1.032818 0.77314552E+01 0.74621757E+02 1.644382 1.589399 -0.717530 2.537108 0.999631 3.292150 8.889150 0.517924 1.225281 -0.722771 -0.017442 -0.014031 -0.018734 0.029190 0.007936 0.003088 -0.003253 0.002288 0.020832 -0.012521 0.004534 0.007987 1.664687 1.812810 0.401625 0.198675 1.696310 0.163804 1.484941 0.001828 13 H -3.026079 11.150442 8.016524 0.141401 1.138770 0.87148933E+01 0.86379439E+02 1.739052 1.675923 -0.979895 2.425219 0.997693 3.292506 8.910926 0.511306 1.208585 -0.727690 -0.008302 0.021122 0.021528 0.031282 -0.001319 -0.010879 0.001795 -0.006809 0.020121 -0.012826 -0.000316 0.013142 1.755734 1.530348 -0.211455 -0.169337 2.058475 0.339613 1.678381 -0.000051 14 H -1.925077 10.646402 4.490886 0.146997 0.985631 0.73470274E+01 0.70497998E+02 1.646207 1.591055 -0.718693 2.556461 0.999573 3.236149 8.911143 0.494027 1.292081 -0.708335 -0.014518 0.012502 -0.023105 0.030015 -0.005931 0.001470 -0.001309 0.001933 0.014425 -0.008414 0.002149 0.006265 1.672347 1.386903 -0.117465 0.237410 1.560735 -0.283471 2.069403 0.000596 15 H -1.827851 9.388623 5.422600 0.148506 0.955301 0.72839758E+01 0.71057731E+02 1.709230 1.658508 -1.315682 2.270440 0.993389 3.706076 10.937313 0.443369 1.416113 -0.679474 -0.010479 -0.027127 0.010164 0.030805 -0.002997 -0.001310 -0.002750 -0.011462 -0.000110 -0.007015 -0.000260 0.007275 1.737238 1.449303 0.305720 -0.096755 2.262056 -0.089730 1.500356 0.000152 16 H 4.668195 7.535055 6.156014 0.255432 0.688340 0.46138046E+01 0.40259175E+02 1.391616 1.334772 -0.998350 2.470837 0.999091 3.008434 8.469202 0.484746 1.448059 -0.673924 0.029979 0.005454 -0.012868 0.033077 0.003369 0.005999 0.006810 0.006369 0.020307 -0.009520 -0.003621 0.013141 1.436032 1.872403 -0.214595 -0.128479 1.185360 0.066726 1.250333 0.000781 17 H 3.640951 9.511730 6.985661 0.126443 1.032775 0.77310320E+01 0.74616496E+02 1.644323 1.589345 -0.717512 2.537121 0.999632 3.292061 8.888779 0.517939 1.225265 -0.722774 -0.003430 0.022122 -0.018734 0.029191 -0.002976 -0.004361 -0.001047 -0.014888 0.020832 -0.012520 0.004534 0.007987 1.664627 1.377574 -0.150356 0.042518 2.131416 -0.253945 1.484890 0.001828 18 H 4.464355 8.659275 8.016524 0.141403 1.138728 0.87144726E+01 0.86374067E+02 1.738997 1.675872 -0.979867 2.425233 0.997694 3.292435 8.910618 0.511319 1.208570 -0.727693 0.022444 -0.003370 0.021528 0.031282 -0.002288 0.006995 0.008525 0.005689 0.020119 -0.012825 -0.000317 0.013142 1.755677 2.109493 -0.122950 0.378762 1.479211 -0.023154 1.678327 -0.000050 19 H 3.477343 7.957799 4.490886 0.146999 0.985623 0.73469482E+01 0.70496962E+02 1.646190 1.591039 -0.718693 2.556462 0.999573 3.236125 8.911024 0.494034 1.292070 -0.708337 0.018086 0.006323 -0.023104 0.030015 0.003804 -0.001869 -0.000619 0.009307 0.014423 -0.008414 0.002149 0.006265 1.672329 1.618989 -0.016538 -0.364192 1.328622 -0.063867 2.069377 0.000596 20 H 2.339462 8.502488 5.422600 0.148511 0.955291 0.72838795E+01 0.71056543E+02 1.709217 1.658496 -1.315686 2.270441 0.993389 3.706048 10.937204 0.443371 1.416111 -0.679475 -0.018252 0.022639 0.010164 0.030806 -0.003464 -0.001727 0.002510 0.010921 -0.000111 -0.007014 -0.000260 0.007275 1.737224 1.794091 -0.504785 -0.029331 1.917237 0.128656 1.500345 0.000152 21 H 10.896702 3.803531 6.156014 0.255434 0.688349 0.46138901E+01 0.40260156E+02 1.391634 1.334788 -0.998366 2.470830 0.999091 3.008473 8.469370 0.484740 1.448067 -0.673922 -0.010266 -0.028689 -0.012868 0.033076 0.001073 0.002898 -0.008601 -0.009019 0.020309 -0.009520 -0.003622 0.013142 1.436051 1.542986 0.404805 0.122028 1.514820 0.077905 1.250347 0.000782 22 H -0.288326 3.704813 6.985661 0.126444 1.032777 0.77310486E+01 0.74616677E+02 1.644323 1.589345 -0.717497 2.537127 0.999632 3.292064 8.888781 0.517940 1.225262 -0.722775 0.020873 -0.008091 -0.018734 0.029191 -0.004959 0.001273 0.004300 0.012599 0.020832 -0.012521 0.004534 0.007987 1.664626 2.073166 -0.251244 -0.241182 1.435821 0.090150 1.484891 0.001828 23 H -1.438276 3.417951 8.016524 0.141405 1.138735 0.87145515E+01 0.86375127E+02 1.739011 1.675885 -0.979867 2.425235 0.997694 3.292449 8.910698 0.511314 1.208578 -0.727691 -0.014141 -0.017752 0.021528 0.031282 0.003607 0.003886 -0.010320 0.001119 0.020120 -0.012826 -0.000317 0.013142 1.755692 1.743273 0.334401 -0.209436 1.845462 -0.316445 1.678340 -0.000050 24 H -1.552265 4.623467 4.490886 0.146999 0.985629 0.73470124E+01 0.70497801E+02 1.646203 1.591051 -0.718704 2.556456 0.999573 3.236146 8.911124 0.494029 1.292078 -0.708335 -0.003568 -0.018825 -0.023104 0.030015 0.002128 0.000399 0.001928 -0.011240 0.014424 -0.008413 0.002148 0.006265 1.672342 1.415546 0.134003 0.126786 1.532085 0.347337 2.069396 0.000596 25 H -0.511611 5.336557 5.422600 0.148508 0.955295 0.72839292E+01 0.71057213E+02 1.709229 1.658507 -1.315689 2.270437 0.993389 3.706068 10.937309 0.443367 1.416120 -0.679473 0.028732 0.004487 0.010164 0.030805 0.006461 0.003037 0.000241 0.000539 -0.000113 -0.007014 -0.000261 0.007275 1.737237 2.323625 0.199072 0.126085 1.387730 -0.038927 1.500355 0.000152 26 H -2.154397 11.338586 1.134386 0.255431 0.688350 0.46138993E+01 0.40260247E+02 1.391635 1.334789 -0.998354 2.470835 0.999091 3.008475 8.469370 0.484741 1.448066 -0.673922 -0.019712 -0.023235 0.012868 0.033076 0.004442 0.008898 0.001791 0.002651 0.020308 -0.009520 -0.003622 0.013142 1.436052 1.171291 0.190206 -0.006453 1.886518 -0.144632 1.250348 0.000781 27 H 3.352625 1.602709 0.304739 0.126440 1.032798 0.77312534E+01 0.74619162E+02 1.644346 1.589366 -0.717513 2.537116 0.999632 3.292107 8.888933 0.517937 1.225262 -0.722775 -0.017442 0.014031 0.018734 0.029190 -0.007935 -0.003088 -0.003253 0.002290 0.020832 -0.012521 0.004534 0.007987 1.664650 1.812767 -0.401610 -0.198667 1.696271 0.163799 1.484910 0.001828 28 H 3.679171 0.463392 13.854676 0.141402 1.138758 0.87147790E+01 0.86377970E+02 1.739036 1.675908 -0.979883 2.425225 0.997694 3.292489 8.910845 0.511310 1.208580 -0.727691 -0.008303 -0.021122 -0.021528 0.031282 0.001319 0.010880 0.001794 -0.006808 0.020121 -0.012825 -0.000316 0.013142 1.755718 1.530335 0.211453 0.169335 2.058453 0.339607 1.678365 -0.000051 29 H 4.780173 0.967432 2.799514 0.146998 0.985632 0.73470347E+01 0.70498059E+02 1.646205 1.591053 -0.718698 2.556458 0.999573 3.236149 8.911132 0.494029 1.292077 -0.708336 -0.014517 -0.012502 0.023105 0.030015 0.005931 -0.001470 -0.001309 0.001933 0.014425 -0.008414 0.002149 0.006265 1.672345 1.386902 0.117465 -0.237410 1.560733 -0.283470 2.069399 0.000596 30 H 4.877399 2.225211 1.867800 0.148507 0.955296 0.72839355E+01 0.71057268E+02 1.709228 1.658506 -1.315677 2.270443 0.993389 3.706065 10.937289 0.443368 1.416118 -0.679474 -0.010479 0.027127 -0.010164 0.030805 0.002997 0.001310 -0.002749 -0.011461 -0.000111 -0.007015 -0.000260 0.007275 1.737236 1.449302 -0.305719 0.096754 2.262053 -0.089729 1.500354 0.000152 31 H -2.037055 4.078779 1.134386 0.255432 0.688339 0.46138054E+01 0.40259246E+02 1.391624 1.334779 -0.998346 2.470840 0.999092 3.008446 8.469285 0.484740 1.448075 -0.673921 0.029979 -0.005454 0.012868 0.033077 -0.003369 -0.005999 0.006810 0.006369 0.020307 -0.009520 -0.003621 0.013141 1.436041 1.872416 0.214597 0.128480 1.185367 0.066727 1.250340 0.000781 32 H 10.346201 2.102104 0.304739 0.126443 1.032802 0.77313120E+01 0.74620052E+02 1.644369 1.589386 -0.717531 2.537111 0.999631 3.292121 8.889061 0.517925 1.225285 -0.722770 -0.003431 -0.022122 0.018734 0.029191 0.002977 0.004361 -0.001047 -0.014889 0.020832 -0.012521 0.004534 0.007987 1.664674 1.377608 0.150364 -0.042521 2.131483 -0.253956 1.484930 0.001828 33 H 11.169605 2.954559 13.854676 0.141402 1.138765 0.87148498E+01 0.86378865E+02 1.739045 1.675916 -0.979892 2.425220 0.997693 3.292498 8.910885 0.511308 1.208581 -0.727691 0.022444 0.003370 -0.021528 0.031282 0.002289 -0.006994 0.008525 0.005689 0.020121 -0.012826 -0.000316 0.013142 1.755727 2.109558 0.122956 -0.378779 1.479248 -0.023156 1.678373 -0.000051 34 H 10.182593 3.656035 2.799514 0.146999 0.985627 0.73469954E+01 0.70497618E+02 1.646204 1.591052 -0.718691 2.556463 0.999573 3.236141 8.911118 0.494028 1.292082 -0.708335 0.018086 -0.006323 0.023104 0.030015 -0.003803 0.001869 -0.000619 0.009307 0.014425 -0.008414 0.002149 0.006265 1.672343 1.619002 0.016538 0.364196 1.328631 -0.063868 2.069397 0.000596 35 H 9.044712 3.111346 1.867800 0.148511 0.955291 0.72838918E+01 0.71056742E+02 1.709223 1.658501 -1.315692 2.270438 0.993389 3.706058 10.937264 0.443369 1.416118 -0.679473 -0.018252 -0.022639 -0.010164 0.030806 0.003464 0.001726 0.002510 0.010921 -0.000110 -0.007015 -0.000260 0.007275 1.737230 1.794097 0.504787 0.029331 1.917243 0.128657 1.500350 0.000152 36 H 4.191452 7.810303 1.134386 0.255433 0.688342 0.46138263E+01 0.40259425E+02 1.391621 1.334776 -0.998360 2.470832 0.999091 3.008442 8.469240 0.484745 1.448061 -0.673923 -0.010266 0.028689 0.012868 0.033076 -0.001072 -0.002898 -0.008601 -0.009020 0.020308 -0.009520 -0.003622 0.013142 1.436037 1.542970 -0.404798 -0.122026 1.514805 0.077903 1.250336 0.000781 37 H 6.416924 7.909021 0.304739 0.126444 1.032770 0.77309829E+01 0.74615885E+02 1.644316 1.589339 -0.717499 2.537127 0.999632 3.292049 8.888731 0.517941 1.225263 -0.722775 0.020873 0.008091 0.018734 0.029190 0.004959 -0.001273 0.004301 0.012599 0.020832 -0.012520 0.004533 0.007987 1.664619 2.073156 0.251243 0.241180 1.435816 0.090150 1.484885 0.001828 38 H 5.266974 8.195883 13.854676 0.141406 1.138711 0.87143127E+01 0.86372089E+02 1.738981 1.675858 -0.979856 2.425240 0.997694 3.292408 8.910526 0.511321 1.208571 -0.727693 -0.014141 0.017753 -0.021528 0.031282 -0.003607 -0.003886 -0.010320 0.001118 0.020119 -0.012825 -0.000317 0.013142 1.755661 1.743242 -0.334391 0.209430 1.845428 -0.316436 1.678312 -0.000050 39 H 5.152985 6.990367 2.799514 0.146999 0.985624 0.73469624E+01 0.70497135E+02 1.646192 1.591041 -0.718701 2.556457 0.999573 3.236131 8.911044 0.494034 1.292070 -0.708337 -0.003568 0.018825 0.023104 0.030015 -0.002128 -0.000399 0.001929 -0.011242 0.014422 -0.008414 0.002149 0.006265 1.672331 1.415537 -0.134002 -0.126785 1.532075 0.347334 2.069380 0.000596 40 H 6.193639 6.277277 1.867800 0.148508 0.955305 0.72840138E+01 0.71058170E+02 1.709231 1.658509 -1.315694 2.270434 0.993389 3.706083 10.937326 0.443370 1.416107 -0.679475 0.028732 -0.004487 -0.010164 0.030805 -0.006461 -0.003037 0.000241 0.000538 -0.000113 -0.007014 -0.000261 0.007275 1.737239 2.323630 -0.199072 -0.126085 1.387731 -0.038927 1.500357 0.000152 41 H 2.154397 11.338586 8.424786 0.255433 0.688343 0.46138397E+01 0.40259628E+02 1.391630 1.334785 -0.998353 2.470836 0.999091 3.008459 8.469336 0.484739 1.448075 -0.673921 0.019712 -0.023235 0.012868 0.033076 -0.004442 -0.008898 0.001791 0.002652 0.020308 -0.009520 -0.003622 0.013142 1.436046 1.171287 -0.190203 0.006453 1.886509 -0.144631 1.250344 0.000781 42 H 10.057875 1.602709 7.595139 0.126439 1.032817 0.77314498E+01 0.74621691E+02 1.644381 1.589398 -0.717530 2.537108 0.999631 3.292149 8.889146 0.517924 1.225281 -0.722771 0.017442 0.014031 0.018734 0.029190 0.007936 0.003088 -0.003253 0.002288 0.020832 -0.012521 0.004534 0.007987 1.664686 1.812809 0.401624 0.198674 1.696309 0.163804 1.484940 0.001828 43 H 9.731329 0.463392 6.564276 0.141402 1.138769 0.87148907E+01 0.86379400E+02 1.739051 1.675922 -0.979894 2.425219 0.997693 3.292506 8.910923 0.511306 1.208584 -0.727690 0.008302 -0.021122 -0.021528 0.031282 -0.001319 -0.010879 0.001795 -0.006809 0.020121 -0.012826 -0.000316 0.013142 1.755733 1.530347 -0.211455 -0.169336 2.058473 0.339613 1.678379 -0.000051 44 H 8.630327 0.967432 10.089914 0.146998 0.985630 0.73470237E+01 0.70497954E+02 1.646207 1.591054 -0.718693 2.556461 0.999573 3.236148 8.911140 0.494028 1.292081 -0.708335 0.014518 -0.012502 0.023105 0.030015 -0.005931 0.001470 -0.001309 0.001933 0.014425 -0.008414 0.002149 0.006265 1.672346 1.386903 -0.117465 0.237410 1.560735 -0.283471 2.069402 0.000596 45 H 8.533101 2.225211 9.158200 0.148506 0.955301 0.72839765E+01 0.71057739E+02 1.709230 1.658508 -1.315682 2.270440 0.993389 3.706076 10.937312 0.443369 1.416112 -0.679474 0.010479 0.027127 -0.010164 0.030805 -0.002997 -0.001310 -0.002750 -0.011462 -0.000110 -0.007015 -0.000260 0.007275 1.737238 1.449303 0.305720 -0.096755 2.262055 -0.089729 1.500355 0.000152 46 H 2.037055 4.078779 8.424786 0.255432 0.688340 0.46138046E+01 0.40259176E+02 1.391616 1.334772 -0.998350 2.470837 0.999091 3.008434 8.469202 0.484746 1.448059 -0.673924 -0.029979 -0.005454 0.012868 0.033077 0.003369 0.005999 0.006810 0.006369 0.020307 -0.009520 -0.003621 0.013141 1.436032 1.872403 -0.214595 -0.128479 1.185360 0.066726 1.250333 0.000781 47 H 3.064299 2.102104 7.595139 0.126444 1.032774 0.77310266E+01 0.74616438E+02 1.644323 1.589345 -0.717512 2.537121 0.999632 3.292060 8.888779 0.517939 1.225266 -0.722774 0.003430 -0.022122 0.018734 0.029191 -0.002976 -0.004361 -0.001048 -0.014888 0.020832 -0.012520 0.004534 0.007987 1.664626 1.377574 -0.150356 0.042518 2.131416 -0.253945 1.484890 0.001828 48 H 2.240895 2.954559 6.564276 0.141403 1.138728 0.87144732E+01 0.86374080E+02 1.738997 1.675873 -0.979866 2.425233 0.997694 3.292435 8.910620 0.511319 1.208571 -0.727693 -0.022444 0.003370 -0.021528 0.031282 -0.002288 0.006995 0.008525 0.005689 0.020119 -0.012825 -0.000317 0.013142 1.755678 2.109494 -0.122950 0.378762 1.479211 -0.023154 1.678328 -0.000050 49 H 3.227907 3.656035 10.089914 0.147000 0.985623 0.73469444E+01 0.70496918E+02 1.646190 1.591039 -0.718693 2.556462 0.999573 3.236124 8.911021 0.494034 1.292070 -0.708337 -0.018086 -0.006323 0.023104 0.030015 0.003804 -0.001869 -0.000619 0.009307 0.014423 -0.008414 0.002149 0.006265 1.672329 1.618988 -0.016538 -0.364192 1.328621 -0.063867 2.069376 0.000596 50 H 4.365788 3.111346 9.158200 0.148511 0.955290 0.72838754E+01 0.71056497E+02 1.709217 1.658496 -1.315686 2.270441 0.993389 3.706047 10.937202 0.443371 1.416111 -0.679475 0.018252 -0.022639 -0.010164 0.030806 -0.003464 -0.001727 0.002510 0.010921 -0.000111 -0.007014 -0.000260 0.007275 1.737224 1.794090 -0.504785 -0.029331 1.917237 0.128656 1.500345 0.000152 51 H -4.191452 7.810303 8.424786 0.255434 0.688349 0.46138901E+01 0.40260156E+02 1.391634 1.334788 -0.998366 2.470830 0.999091 3.008473 8.469370 0.484740 1.448067 -0.673922 0.010266 0.028689 0.012868 0.033076 0.001073 0.002898 -0.008601 -0.009019 0.020309 -0.009520 -0.003622 0.013142 1.436051 1.542986 0.404805 0.122028 1.514820 0.077905 1.250347 0.000782 52 H 6.993576 7.909021 7.595139 0.126444 1.032776 0.77310445E+01 0.74616625E+02 1.644322 1.589344 -0.717497 2.537127 0.999632 3.292063 8.888777 0.517940 1.225262 -0.722775 -0.020873 0.008091 0.018734 0.029191 -0.004959 0.001273 0.004300 0.012599 0.020832 -0.012521 0.004534 0.007987 1.664625 2.073165 -0.251244 -0.241182 1.435821 0.090150 1.484890 0.001828 53 H 8.143526 8.195883 6.564276 0.141406 1.138734 0.87145379E+01 0.86374954E+02 1.739009 1.675883 -0.979866 2.425235 0.997694 3.292447 8.910689 0.511315 1.208577 -0.727691 0.014141 0.017752 -0.021528 0.031282 0.003607 0.003886 -0.010320 0.001119 0.020120 -0.012826 -0.000317 0.013142 1.755690 1.743271 0.334400 -0.209435 1.845460 -0.316444 1.678338 -0.000050 54 H 8.257515 6.990367 10.089914 0.146999 0.985629 0.73470109E+01 0.70497785E+02 1.646203 1.591051 -0.718704 2.556456 0.999573 3.236146 8.911125 0.494029 1.292078 -0.708335 0.003568 0.018825 0.023104 0.030015 0.002128 0.000399 0.001928 -0.011240 0.014424 -0.008413 0.002148 0.006265 1.672342 1.415546 0.134003 0.126786 1.532085 0.347337 2.069396 0.000596 55 H 7.216861 6.277277 9.158200 0.148508 0.955295 0.72839292E+01 0.71057213E+02 1.709229 1.658507 -1.315689 2.270437 0.993389 3.706068 10.937309 0.443367 1.416120 -0.679473 -0.028732 -0.004487 -0.010164 0.030805 0.006461 0.003037 0.000241 0.000539 -0.000113 -0.007014 -0.000261 0.007275 1.737237 2.323625 0.199072 0.126085 1.387730 -0.038927 1.500355 0.000152 56 H 8.859647 0.275248 13.446414 0.255431 0.688351 0.46139006E+01 0.40260259E+02 1.391635 1.334789 -0.998354 2.470834 0.999091 3.008475 8.469368 0.484741 1.448065 -0.673923 0.019712 0.023235 -0.012868 0.033076 0.004442 0.008898 0.001791 0.002651 0.020308 -0.009520 -0.003622 0.013142 1.436052 1.171290 0.190206 -0.006453 1.886518 -0.144632 1.250347 0.000781 57 H 3.352625 10.011125 14.276061 0.126440 1.032797 0.77312481E+01 0.74619094E+02 1.644345 1.589365 -0.717513 2.537116 0.999632 3.292106 8.888928 0.517937 1.225262 -0.722775 0.017442 -0.014031 -0.018734 0.029190 -0.007935 -0.003088 -0.003253 0.002290 0.020831 -0.012521 0.004534 0.007987 1.664649 1.812766 -0.401610 -0.198667 1.696270 0.163799 1.484909 0.001828 58 H 3.026079 11.150442 0.726124 0.141403 1.138757 0.87147667E+01 0.86377814E+02 1.739034 1.675906 -0.979882 2.425225 0.997694 3.292487 8.910836 0.511311 1.208579 -0.727691 0.008303 0.021122 0.021528 0.031282 0.001319 0.010880 0.001794 -0.006808 0.020121 -0.012825 -0.000316 0.013142 1.755716 1.530333 0.211453 0.169334 2.058451 0.339607 1.678363 -0.000051 59 H 1.925077 10.646402 11.781286 0.146998 0.985631 0.73470267E+01 0.70497963E+02 1.646204 1.591052 -0.718697 2.556459 0.999573 3.236147 8.911125 0.494029 1.292077 -0.708336 0.014517 0.012502 -0.023105 0.030015 0.005931 -0.001470 -0.001309 0.001933 0.014425 -0.008414 0.002149 0.006265 1.672344 1.386901 0.117465 -0.237410 1.560733 -0.283470 2.069398 0.000596 60 H 1.827851 9.388623 12.713000 0.148507 0.955296 0.72839318E+01 0.71057222E+02 1.709228 1.658506 -1.315676 2.270443 0.993389 3.706064 10.937285 0.443368 1.416118 -0.679474 0.010479 -0.027127 0.010164 0.030805 0.002997 0.001310 -0.002749 -0.011461 -0.000111 -0.007015 -0.000260 0.007275 1.737236 1.449302 -0.305719 0.096754 2.262052 -0.089729 1.500354 0.000152 61 H 8.742305 7.535055 13.446414 0.255432 0.688339 0.46138061E+01 0.40259252E+02 1.391624 1.334779 -0.998345 2.470840 0.999092 3.008446 8.469284 0.484740 1.448074 -0.673921 -0.029979 0.005454 -0.012868 0.033077 -0.003369 -0.005999 0.006810 0.006369 0.020307 -0.009520 -0.003621 0.013141 1.436041 1.872416 0.214597 0.128480 1.185367 0.066727 1.250339 0.000781 62 H -3.640951 9.511730 14.276061 0.126443 1.032802 0.77313106E+01 0.74620037E+02 1.644369 1.589386 -0.717531 2.537111 0.999631 3.292121 8.889062 0.517925 1.225285 -0.722770 0.003431 0.022122 -0.018734 0.029191 0.002977 0.004361 -0.001047 -0.014889 0.020832 -0.012521 0.004534 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-0.098330 0.121858 -0.082227 0.021640 0.060587 8.668791 6.674676 -1.546584 -1.872324 9.121820 4.060600 10.209877 0.055647 170 O -0.350014 9.507085 11.269500 -0.660032 44.531713 0.64732635E+03 0.16288646E+05 9.955630 7.915028 0.250538 2.109320 0.996177 29.147376 78.195534 0.670705 0.362922 -1.136748 -0.031399 0.077129 0.040349 0.092535 0.012067 0.017533 -0.028565 -0.106372 0.109955 -0.076820 0.012348 0.064472 11.480036 6.747014 1.658867 2.042786 11.473610 6.377572 16.219483 0.008789 171 O -1.769515 7.406142 0.831106 -0.669779 39.255592 0.73904480E+03 0.19268715E+05 9.224619 8.533234 -0.044363 2.006377 0.994881 30.149783 82.975994 0.635823 0.369477 -1.128982 -0.023813 0.001024 -0.041537 0.047889 -0.031747 -0.069248 -0.027542 -0.036249 -0.020082 -0.095216 0.036461 0.058755 9.646112 9.882852 -0.853907 1.961037 11.031756 1.467099 8.023726 -0.001645 172 O -2.106119 9.331716 1.838639 -0.619939 35.578914 0.54989375E+03 0.13280031E+05 8.542132 7.232773 0.458715 2.187821 0.995029 28.299795 74.305266 0.710925 0.356748 -1.141976 -0.012650 0.008819 -0.010056 0.018409 0.087470 -0.030653 0.018745 -0.079997 0.096409 -0.120693 0.040564 0.080129 9.507977 6.677941 2.368734 2.192917 12.059258 3.398163 9.786732 0.000363 173 O -2.203345 5.523539 13.019196 -0.529062 32.249449 0.50403446E+03 0.11888706E+05 7.941997 6.888708 0.660228 2.279076 0.997737 26.648133 68.737753 0.735504 0.353058 -1.147037 -0.004496 0.009076 -0.016470 0.019335 0.056041 0.004791 -0.032366 0.002524 0.121852 -0.082226 0.021640 0.060586 8.668833 7.170683 1.832959 -2.580455 8.625864 -3.651817 10.209952 0.055644 174 O -1.353119 6.557171 11.269500 -0.660043 44.532151 0.64732160E+03 0.16288505E+05 9.955713 7.915011 0.250544 2.109332 0.996183 29.147248 78.195274 0.670704 0.362923 -1.136746 -0.051099 -0.065755 0.040364 0.092542 0.040027 0.015975 0.029459 0.074092 0.109961 -0.076820 0.012348 0.064472 11.480209 11.728719 1.217299 -6.544771 6.492064 -1.419802 16.219843 0.008789 175 O 1.176101 6.378318 0.831106 -0.669771 39.256521 0.73906937E+03 0.19269571E+05 9.224897 8.533484 -0.044665 2.006288 0.994876 30.150032 82.977920 0.635800 0.369487 -1.128972 0.011025 -0.021126 -0.041540 0.047890 0.031570 0.058469 -0.046197 -0.036852 -0.020110 -0.095209 0.036464 0.058745 9.646426 10.005449 0.924386 -2.251294 10.909756 0.964786 8.024073 -0.001646 176 O -0.323193 5.124024 1.838639 -0.619957 35.578838 0.54989401E+03 0.13280039E+05 8.542113 7.232767 0.458648 2.187803 0.995025 28.299859 74.305427 0.710926 0.356748 -1.141977 -0.001309 -0.015389 -0.010061 0.018432 -0.009087 -0.000906 -0.035925 0.191490 0.096418 -0.120691 0.040570 0.080121 9.507954 12.765223 1.145806 -4.039330 5.971935 0.200086 9.786703 0.000363 177 O 3.023397 6.943911 13.019196 -0.529059 32.249196 0.50403018E+03 0.11888580E+05 7.941953 6.888680 0.660233 2.279079 0.997737 26.648050 68.737467 0.735505 0.353059 -1.147037 -0.005616 -0.008429 -0.016471 0.019337 -0.029114 0.025637 0.020330 0.095797 0.121857 -0.082224 0.021637 0.060588 8.668770 9.849397 -0.286352 4.452733 5.947063 -0.408809 10.209850 0.055646 178 O 1.703133 7.163413 11.269500 -0.660038 44.530651 0.64730306E+03 0.16287897E+05 9.955422 7.914843 0.250663 2.109367 0.996183 29.147028 78.193949 0.670719 0.362918 -1.136752 0.082502 -0.011361 0.040360 0.092545 -0.052094 -0.033504 -0.000902 0.032281 0.109983 -0.076825 0.012351 0.064473 11.479816 8.855225 -2.876009 4.501789 9.364970 -4.957718 16.219253 0.008789 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 5.997955 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= 58878 The rms potential error without charges in kcal/mol is= 6.79566 The rms potential error with partial charges in kcal/mol is= 0.67286 The RRMSE value at monopole order= 0.09901 The rms potential error with partial charges and cloud penetration in kcal/mol is= 0.66623 The RRMSE value at monopole order with cloud penetration is= 0.09804 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.62370 The RRMSE value at dipole order= 0.09178 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.61421 The RRMSE value at dipole order with cloud penetration= 0.09038 ****************************************************** 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.