190 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 15.234800 0.000000 0.000000 }, { 0.000000 15.499700 0.000000 }, { 0.000000 -7.749850 13.423134 }] Pr 3.808700 0.000000 8.948667 1.878402 Pr 3.808700 7.749850 4.474467 1.878550 Pr 11.426100 7.749850 4.474467 1.878400 Pr 11.426100 0.000000 8.948667 1.878549 Co 7.617400 -3.874925 6.711567 1.077337 Co 7.617400 7.749850 0.000000 1.070692 Co 7.617400 3.874925 6.711567 1.052118 Co 0.000000 3.874925 6.711567 1.067141 Co 0.000000 7.749850 0.000000 1.067113 Co 0.000000 -3.874925 6.711567 1.060519 H 5.245342 -5.111026 10.288832 0.127612 H 5.245342 3.716053 12.704996 0.127181 H 5.245342 1.394973 3.852439 0.127675 H 5.245342 12.860876 3.134302 0.127637 H 5.245342 4.033797 0.718138 0.127213 H 5.245342 6.354877 9.570695 0.127652 H 2.372058 2.638824 3.134302 0.127321 H 2.372058 11.465903 0.718138 0.127377 H 2.372058 9.144823 9.570695 0.127459 H 2.372058 5.111026 10.288832 0.127308 H 2.372058 -3.716053 12.704996 0.127369 H 2.372058 -1.394973 3.852439 0.127478 H 9.989458 12.860876 3.134302 0.127617 H 9.989458 4.033797 0.718138 0.127190 H 9.989458 6.354877 9.570695 0.127674 H 9.989458 -5.111026 10.288832 0.127641 H 9.989458 3.716053 12.704996 0.127222 H 9.989458 1.394973 3.852439 0.127652 H 12.862742 5.111026 10.288832 0.127328 H 12.862742 -3.716053 12.704996 0.127384 H 12.862742 -1.394973 3.852439 0.127460 H 12.862742 2.638824 3.134302 0.127315 H 12.862742 11.465903 0.718138 0.127376 H 12.862742 9.144823 9.570695 0.127479 H 3.808700 -5.415595 12.075451 0.096638 H 3.808700 5.415595 12.075451 0.096520 H 3.808700 0.000000 2.695365 0.096577 H 3.808700 13.165445 1.347683 0.096656 H 3.808700 2.334255 1.347683 0.096538 H 3.808700 7.749850 10.727769 0.096568 H 11.426100 13.165445 1.347683 0.096639 H 11.426100 2.334255 1.347683 0.096520 H 11.426100 7.749850 10.727769 0.096577 H 11.426100 -5.415595 12.075451 0.096656 H 11.426100 5.415595 12.075451 0.096538 H 11.426100 0.000000 2.695365 0.096568 C 5.502810 -2.927893 8.682083 0.592217 C 4.626809 -3.233237 9.874057 0.143832 C 4.660325 -4.435239 10.546556 -0.135536 C 5.502810 1.233001 11.617722 0.591956 C 4.626809 2.417953 11.286171 0.143833 C 4.660325 3.601355 11.990886 -0.135555 C 5.502810 1.694892 6.546462 0.590806 C 4.626809 0.815284 5.686040 0.144239 C 4.660325 0.833884 4.308826 -0.135975 C 5.502810 10.677743 4.741051 0.591245 C 4.626809 10.983087 3.549077 0.143938 C 4.660325 12.185089 2.876578 -0.135624 C 5.502810 6.516849 1.805412 0.592171 C 4.626809 5.331897 2.136963 0.143849 C 4.660325 4.148495 1.432248 -0.135515 C 5.502810 6.054958 6.876672 0.590852 C 4.626809 6.934566 7.737094 0.144253 C 4.660325 6.915966 9.114308 -0.135962 C 2.114590 4.821957 4.741051 0.592185 C 2.990591 4.516613 3.549077 0.143830 C 2.957075 3.314611 2.876578 -0.135570 C 2.114590 8.982851 1.805412 0.592070 C 2.990591 10.167803 2.136963 0.143731 C 2.957075 11.351205 1.432248 -0.135583 C 2.114590 9.444742 6.876672 0.591843 C 2.990591 8.565134 7.737094 0.143524 C 2.957075 8.583734 9.114308 -0.136388 C 2.114590 2.927893 8.682083 0.592176 C 2.990591 3.233237 9.874057 0.143821 C 2.957075 4.435239 10.546556 -0.135573 C 2.114590 -1.233001 11.617722 0.592064 C 2.990591 -2.417953 11.286171 0.143759 C 2.957075 -3.601355 11.990886 -0.135532 C 2.114590 -1.694892 6.546462 0.591789 C 2.990591 -0.815284 5.686040 0.143526 C 2.957075 -0.833884 4.308826 -0.136383 C 9.731990 10.677743 4.741051 0.592221 C 10.607991 10.983087 3.549077 0.143832 C 10.574475 12.185089 2.876578 -0.135536 C 9.731990 6.516849 1.805412 0.591966 C 10.607991 5.331897 2.136963 0.143833 C 10.574475 4.148495 1.432248 -0.135558 C 9.731990 6.054958 6.876672 0.590802 C 10.607991 6.934566 7.737094 0.144240 C 10.574475 6.915966 9.114308 -0.135976 C 9.731990 -2.927893 8.682083 0.591250 C 10.607991 -3.233237 9.874057 0.143937 C 10.574475 -4.435239 10.546556 -0.135624 C 9.731990 1.233001 11.617722 0.592181 C 10.607991 2.417953 11.286171 0.143848 C 10.574475 3.601355 11.990886 -0.135518 C 9.731990 1.694892 6.546462 0.590848 C 10.607991 0.815284 5.686040 0.144253 C 10.574475 0.833884 4.308826 -0.135963 C 13.120210 2.927893 8.682083 0.592183 C 12.244209 3.233237 9.874057 0.143831 C 12.277725 4.435239 10.546556 -0.135572 C 13.120210 -1.233001 11.617722 0.592068 C 12.244209 -2.417953 11.286171 0.143732 C 12.277725 -3.601355 11.990886 -0.135587 C 13.120210 -1.694892 6.546462 0.591836 C 12.244209 -0.815284 5.686040 0.143525 C 12.277725 -0.833884 4.308826 -0.136389 C 13.120210 4.821957 4.741051 0.592174 C 12.244209 4.516613 3.549077 0.143822 C 12.277725 3.314611 2.876578 -0.135575 C 13.120210 8.982851 1.805412 0.592062 C 12.244209 10.167803 2.136963 0.143760 C 12.277725 11.351205 1.432248 -0.135535 C 13.120210 9.444742 6.876672 0.591782 C 12.244209 8.565134 7.737094 0.143527 C 12.277725 8.583734 9.114308 -0.136385 C 3.808700 -4.609998 11.610340 -0.045714 C 3.808700 4.609998 11.610340 -0.046049 C 3.808700 0.000000 3.625588 -0.046342 C 3.808700 12.359848 1.812794 -0.045720 C 3.808700 3.139852 1.812794 -0.046063 C 3.808700 7.749850 9.797546 -0.046344 C 11.426100 12.359848 1.812794 -0.045713 C 11.426100 3.139852 1.812794 -0.046048 C 11.426100 7.749850 9.797546 -0.046341 C 11.426100 -4.609998 11.610340 -0.045718 C 11.426100 4.609998 11.610340 -0.046062 C 11.426100 0.000000 3.625588 -0.046344 N 3.808700 -2.237382 10.240509 -0.327401 N 3.808700 2.237382 10.240509 -0.327304 N 3.808700 0.000000 6.365250 -0.328004 N 3.808700 9.987232 3.182625 -0.327304 N 3.808700 5.512468 3.182625 -0.327352 N 3.808700 7.749850 7.057884 -0.327906 N 11.426100 9.987232 3.182625 -0.327401 N 11.426100 5.512468 3.182625 -0.327303 N 11.426100 7.749850 7.057884 -0.328004 N 11.426100 -2.237382 10.240509 -0.327304 N 11.426100 2.237382 10.240509 -0.327352 N 11.426100 0.000000 6.365250 -0.327906 O 5.471883 -1.731394 8.241939 -0.616663 O 6.182282 -3.854775 8.223012 -0.551920 O 5.471883 0.253575 10.801596 -0.616993 O 6.182282 1.298875 12.649961 -0.551470 O 5.471883 1.477819 7.802734 -0.618578 O 6.182282 2.555901 5.973295 -0.550630 O 5.471883 9.481244 5.181195 -0.617828 O 6.182282 11.604625 5.200122 -0.549873 O 5.471883 7.496275 2.621538 -0.616676 O 6.182282 6.450975 0.773173 -0.552243 O 5.471883 6.272031 5.620400 -0.618532 O 6.182282 5.193949 7.449839 -0.550658 O 2.145517 6.018456 5.181195 -0.616986 O 1.435118 3.895075 5.200122 -0.550722 O 2.145517 8.003425 2.621538 -0.616862 O 1.435118 9.048725 0.773173 -0.550787 O 2.145517 9.227669 5.620400 -0.617614 O 1.435118 10.305751 7.449839 -0.551004 O 2.145517 1.731394 8.241939 -0.616988 O 1.435118 3.854775 8.223012 -0.550726 O 2.145517 -0.253575 10.801596 -0.616856 O 1.435118 -1.298875 12.649961 -0.550793 O 2.145517 -1.477819 7.802734 -0.617651 O 1.435118 -2.555901 5.973295 -0.550970 O 9.762917 9.481244 5.181195 -0.616663 O 9.052518 11.604625 5.200122 -0.551918 O 9.762917 7.496275 2.621538 -0.616993 O 9.052518 6.450975 0.773173 -0.551458 O 9.762917 6.272031 5.620400 -0.618578 O 9.052518 5.193949 7.449839 -0.550636 O 9.762917 -1.731394 8.241939 -0.617828 O 9.052518 -3.854775 8.223012 -0.549871 O 9.762917 0.253575 10.801596 -0.616675 O 9.052518 1.298875 12.649961 -0.552231 O 9.762917 1.477819 7.802734 -0.618532 O 9.052518 2.555901 5.973295 -0.550664 O 13.089283 1.731394 8.241939 -0.616986 O 13.799682 3.854775 8.223012 -0.550722 O 13.089283 -0.253575 10.801596 -0.616862 O 13.799682 -1.298875 12.649961 -0.550787 O 13.089283 -1.477819 7.802734 -0.617614 O 13.799682 -2.555901 5.973295 -0.551010 O 13.089283 6.018456 5.181195 -0.616988 O 13.799682 3.895075 5.200122 -0.550727 O 13.089283 8.003425 2.621538 -0.616856 O 13.799682 9.048725 0.773173 -0.550793 O 13.089283 9.227669 5.620400 -0.617651 O 13.799682 10.305751 7.449839 -0.550976 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 Pr 3.808700 0.000000 8.948667 1.878402 222.061750 0.61012059E+04 0.24754485E+06 24.904405 21.987257 2.668424 2.417615 0.998106 96.210452 249.824259 0.508054 0.297138 -1.298597 0.000038 0.000356 -0.000042 0.000360 -0.000485 0.000125 0.000339 0.408303 -0.408972 -0.136535 -0.135779 0.272314 27.083141 19.855532 -0.009754 -0.013733 30.708320 0.003298 30.685570 0.001402 2 Pr 3.808700 7.749850 4.474467 1.878550 222.046248 0.61003533E+04 0.24750141E+06 24.903410 21.985730 2.668474 2.417652 0.998106 96.206185 249.808048 0.508072 0.297138 -1.298598 0.000180 -0.000179 0.000164 0.000302 0.000620 0.000040 0.000400 0.408355 -0.409354 -0.136674 -0.135731 0.272404 27.082826 19.856054 0.016789 0.017204 30.713613 0.006916 30.678811 0.001423 3 Pr 11.426100 7.749850 4.474467 1.878400 222.061716 0.61012052E+04 0.24754484E+06 24.904416 21.987267 2.668416 2.417612 0.998106 96.210493 249.824458 0.508054 0.297138 -1.298597 -0.000039 -0.000356 0.000042 0.000360 -0.000485 0.000125 0.000339 0.408303 -0.408972 -0.136536 -0.135779 0.272314 27.083152 19.855541 -0.009755 -0.013732 30.708333 0.003297 30.685581 0.001402 4 Pr 11.426100 0.000000 8.948667 1.878549 222.046227 0.61003529E+04 0.24750142E+06 24.903419 21.985739 2.668468 2.417650 0.998106 96.206221 249.808219 0.508072 0.297138 -1.298598 -0.000180 0.000179 -0.000164 0.000302 0.000620 0.000039 0.000400 0.408355 -0.409353 -0.136674 -0.135731 0.272404 27.082836 19.856062 0.016791 0.017204 30.713625 0.006916 30.678820 0.001424 5 Co 7.617400 -3.874925 6.711567 1.077337 110.428137 0.19451262E+04 0.61544084E+05 17.632335 13.530779 0.550722 2.069406 0.996535 43.218648 111.874275 0.548452 0.352963 -1.198573 0.000000 0.000000 0.000000 0.000000 -0.015362 0.007600 -0.116663 0.038917 -0.105534 -0.136478 0.033010 0.103468 22.270727 30.681121 0.004088 0.002114 12.046946 7.016663 24.084115 2.877093 6 Co 7.617400 7.749850 0.000000 1.070692 107.646629 0.18931269E+04 0.59463208E+05 17.319609 13.333316 0.590058 2.087117 0.996205 42.789713 110.171456 0.553745 0.352150 -1.199893 -0.000000 0.000000 0.000000 0.000000 -0.001931 -0.002440 0.027225 -0.221404 -0.274287 -0.094551 -0.064842 0.159393 21.826797 30.027094 0.001043 -0.000644 14.742997 -8.533001 20.710300 2.854939 7 Co 7.617400 3.874925 6.711567 1.052118 109.947280 0.19370076E+04 0.61241543E+05 17.619300 13.534736 0.566013 2.075218 0.996442 43.043107 111.487649 0.546250 0.354650 -1.196786 0.000000 0.000000 -0.000000 0.000000 0.000056 0.000126 0.092326 -0.065589 0.307072 -0.083973 -0.068325 0.152299 22.239531 30.623576 -0.000571 -0.000058 27.118541 1.701939 8.976475 2.809581 8 Co 0.000000 3.874925 6.711567 1.067141 108.801149 0.19152935E+04 0.60349361E+05 17.452378 13.420284 0.585391 2.083016 0.996346 42.967865 110.892016 0.551251 0.352630 -1.199195 -0.000000 0.000000 -0.000000 0.000000 0.000007 0.000012 0.111303 -0.062352 0.257858 -0.084486 -0.074152 0.158638 22.012674 30.309279 0.000269 -0.000167 11.918569 -6.915379 23.810174 2.844950 9 Co 0.000000 7.749850 0.000000 1.067113 108.664025 0.19126051E+04 0.60241042E+05 17.435616 13.408979 0.586797 2.083757 0.996326 42.949279 110.807614 0.551622 0.352531 -1.199328 0.000000 -0.000000 0.000000 0.000000 0.000014 0.000015 -0.015656 -0.230289 -0.254018 -0.085681 -0.072808 0.158489 21.990954 30.268618 0.000232 0.000407 14.837824 8.601468 20.866420 2.843118 10 Co 0.000000 -3.874925 6.711567 1.060519 108.834111 0.19156140E+04 0.60368304E+05 17.467009 13.430648 0.582190 2.082345 0.996302 42.940898 110.868439 0.550412 0.353116 -1.198657 -0.000000 0.000000 0.000000 0.000000 0.000008 -0.000149 -0.096542 -0.023342 0.336116 -0.090391 -0.067690 0.158081 22.035268 30.342455 0.000272 -0.000056 26.854012 -1.694082 8.909337 2.824949 11 H 5.245342 -5.111026 10.288832 0.127612 1.160045 0.85377329E+01 0.84201559E+02 1.745823 1.650279 -1.100473 2.363461 0.997210 3.350975 9.050556 0.519189 1.196198 -0.729467 0.024892 -0.025596 -0.009974 0.037071 -0.012629 -0.005014 -0.003162 -0.003755 -0.014234 -0.014085 -0.001097 0.015181 1.781222 1.761705 -0.373652 -0.224577 2.021773 0.238315 1.560188 0.000103 12 H 5.245342 3.716053 12.704996 0.127181 1.164002 0.85731993E+01 0.84633515E+02 1.749154 1.653183 -1.105407 2.360826 0.997160 3.356557 9.068113 0.519011 1.195446 -0.729629 0.024852 0.004198 0.027045 0.036968 0.002012 0.013323 0.005582 0.000113 -0.002031 -0.013998 -0.001131 0.015129 1.784732 1.765036 -0.007563 0.437274 1.471698 0.081055 2.117461 0.000107 13 H 5.245342 1.394973 3.852439 0.127675 1.165090 0.85846605E+01 0.84782940E+02 1.750718 1.654643 -1.107826 2.359677 0.997136 3.359256 9.080136 0.518566 1.195960 -0.729482 0.024786 0.021368 -0.017172 0.036957 0.010467 -0.008491 -0.002432 0.005667 0.014663 -0.013947 -0.001250 0.015198 1.786320 1.766621 0.382910 -0.212221 1.887517 -0.320444 1.704821 0.000142 14 H 5.245342 12.860876 3.134302 0.127637 1.159752 0.85349876E+01 0.84165405E+02 1.745298 1.649832 -1.099803 2.363807 0.997211 3.350567 9.048154 0.519359 1.195935 -0.729527 0.024890 0.025583 0.009954 0.037055 0.012615 0.005028 -0.003173 -0.003732 -0.014289 -0.014088 -0.001087 0.015176 1.780656 1.761142 0.373437 0.224433 2.021095 0.238174 1.559731 0.000112 15 H 5.245342 4.033797 0.718138 0.127213 1.164058 0.85737384E+01 0.84640599E+02 1.749237 1.653254 -1.105741 2.360658 0.997159 3.356677 9.068683 0.518988 1.195475 -0.729621 0.024852 -0.004196 -0.027050 0.036972 -0.002027 -0.013323 0.005584 0.000119 -0.002008 -0.013992 -0.001148 0.015140 1.784822 1.765125 0.007567 -0.437311 1.471768 0.081061 2.117572 0.000102 16 H 5.245342 6.354877 9.570695 0.127652 1.165143 0.85851391E+01 0.84788808E+02 1.750769 1.654688 -1.107834 2.359663 0.997136 3.359336 9.080399 0.518560 1.195958 -0.729483 0.024786 -0.021365 0.017171 0.036955 -0.010467 0.008490 -0.002433 0.005663 0.014662 -0.013946 -0.001250 0.015196 1.786373 1.766669 -0.382930 0.212227 1.887578 -0.320460 1.704873 0.000141 17 H 2.372058 2.638824 3.134302 0.127321 1.164366 0.85775392E+01 0.84693246E+02 1.749997 1.653978 -1.105522 2.360778 0.997156 3.357742 9.074380 0.518671 1.195991 -0.729493 -0.024767 -0.025577 0.009940 0.036964 0.012565 -0.004910 0.003190 -0.003996 -0.014347 -0.013997 -0.001148 0.015145 1.785578 1.765894 0.375070 -0.225350 2.027159 -0.239208 1.563681 0.000183 18 H 2.372058 11.465903 0.718138 0.127377 1.164199 0.85754045E+01 0.84665195E+02 1.749701 1.653660 -1.105850 2.360664 0.997154 3.357182 9.071896 0.518784 1.195830 -0.729532 -0.024809 0.004215 -0.027095 0.036978 -0.002030 0.013343 -0.005571 0.000119 -0.002069 -0.014012 -0.001136 0.015148 1.785345 1.765650 0.007577 0.437509 1.472144 -0.081113 2.118240 0.000129 19 H 2.372058 9.144823 9.570695 0.127459 1.165605 0.85889577E+01 0.84832399E+02 1.750905 1.654791 -1.107569 2.359623 0.997137 3.360007 9.081285 0.518690 1.195575 -0.729572 -0.024801 0.021298 0.017176 0.036929 -0.010521 -0.008438 0.002394 0.005678 0.014764 -0.014012 -0.001155 0.015167 1.786539 1.766862 -0.382998 -0.212285 1.887749 0.320493 1.705005 0.000130 20 H 2.372058 5.111026 10.288832 0.127308 1.164402 0.85778875E+01 0.84697711E+02 1.750051 1.654026 -1.105578 2.360753 0.997155 3.357795 9.074636 0.518656 1.196013 -0.729488 -0.024766 0.025577 -0.009941 0.036964 -0.012566 0.004910 0.003191 -0.003994 -0.014346 -0.013998 -0.001147 0.015145 1.785634 1.765949 -0.375087 0.225361 2.027224 -0.239221 1.563728 0.000182 21 H 2.372058 -3.716053 12.704996 0.127369 1.164202 0.85754435E+01 0.84665558E+02 1.749695 1.653658 -1.105793 2.360687 0.997154 3.357174 9.071832 0.518788 1.195820 -0.729534 -0.024809 -0.004215 0.027093 0.036977 0.002032 -0.013340 -0.005571 0.000124 -0.002069 -0.014008 -0.001139 0.015148 1.785334 1.765643 -0.007584 -0.437503 1.472139 -0.081105 2.118220 0.000129 22 H 2.372058 -1.394973 3.852439 0.127478 1.165530 0.85883043E+01 0.84824637E+02 1.750857 1.654751 -1.107534 2.359651 0.997137 3.359911 9.081062 0.518684 1.195608 -0.729564 -0.024805 -0.021298 -0.017177 0.036931 0.010521 0.008438 0.002394 0.005674 0.014765 -0.014011 -0.001155 0.015167 1.786488 1.766806 0.382974 0.212269 1.887697 0.320477 1.704959 0.000130 23 H 9.989458 12.860876 3.134302 0.127617 1.160038 0.85376667E+01 0.84200734E+02 1.745814 1.650271 -1.100466 2.363464 0.997210 3.350964 9.050514 0.519191 1.196196 -0.729467 -0.024892 0.025596 0.009974 0.037071 -0.012629 -0.005014 -0.003162 -0.003755 -0.014234 -0.014085 -0.001097 0.015181 1.781212 1.761696 -0.373648 -0.224575 2.021761 0.238313 1.560180 0.000103 24 H 9.989458 4.033797 0.718138 0.127190 1.163988 0.85730690E+01 0.84631899E+02 1.749137 1.653168 -1.105395 2.360833 0.997160 3.356536 9.068036 0.519014 1.195443 -0.729629 -0.024851 -0.004198 -0.027045 0.036968 0.002012 0.013323 0.005582 0.000113 -0.002031 -0.013997 -0.001131 0.015129 1.784714 1.765018 -0.007563 0.437266 1.471686 0.081054 2.117437 0.000107 25 H 9.989458 6.354877 9.570695 0.127674 1.165089 0.85846460E+01 0.84782765E+02 1.750717 1.654642 -1.107824 2.359678 0.997136 3.359254 9.080130 0.518566 1.195960 -0.729482 -0.024786 -0.021368 0.017172 0.036957 0.010467 -0.008491 -0.002432 0.005667 0.014663 -0.013947 -0.001250 0.015198 1.786319 1.766620 0.382910 -0.212221 1.887516 -0.320444 1.704820 0.000142 26 H 9.989458 -5.111026 10.288832 0.127641 1.159746 0.85349260E+01 0.84164640E+02 1.745290 1.649825 -1.099797 2.363811 0.997212 3.350557 9.048117 0.519361 1.195934 -0.729527 -0.024890 -0.025583 -0.009954 0.037055 0.012615 0.005028 -0.003173 -0.003732 -0.014289 -0.014088 -0.001087 0.015176 1.780648 1.761134 0.373434 0.224431 2.021085 0.238172 1.559724 0.000112 27 H 9.989458 3.716053 12.704996 0.127222 1.164045 0.85736184E+01 0.84639107E+02 1.749221 1.653240 -1.105730 2.360664 0.997159 3.356658 9.068611 0.518991 1.195471 -0.729621 -0.024852 0.004196 0.027049 0.036972 -0.002027 -0.013323 0.005584 0.000119 -0.002007 -0.013992 -0.001148 0.015139 1.784805 1.765108 0.007567 -0.437303 1.471756 0.081059 2.117550 0.000102 28 H 9.989458 1.394973 3.852439 0.127652 1.165142 0.85851291E+01 0.84788680E+02 1.750767 1.654686 -1.107833 2.359663 0.997136 3.359335 9.080393 0.518560 1.195958 -0.729483 -0.024786 0.021365 -0.017171 0.036955 -0.010467 0.008490 -0.002433 0.005663 0.014662 -0.013946 -0.001250 0.015196 1.786372 1.766667 -0.382929 0.212227 1.887576 -0.320460 1.704871 0.000141 29 H 12.862742 5.111026 10.288832 0.127328 1.164354 0.85774326E+01 0.84691916E+02 1.749983 1.653965 -1.105511 2.360784 0.997156 3.357725 9.074314 0.518674 1.195988 -0.729493 0.024766 0.025577 -0.009940 0.036964 0.012565 -0.004910 0.003190 -0.003996 -0.014347 -0.013997 -0.001148 0.015145 1.785563 1.765879 0.375064 -0.225346 2.027140 -0.239204 1.563669 0.000183 30 H 12.862742 -3.716053 12.704996 0.127384 1.164185 0.85752783E+01 0.84663630E+02 1.749685 1.653647 -1.105837 2.360671 0.997154 3.357162 9.071822 0.518787 1.195827 -0.729532 0.024809 -0.004215 0.027095 0.036978 -0.002030 0.013343 -0.005571 0.000119 -0.002069 -0.014012 -0.001136 0.015148 1.785328 1.765633 0.007577 0.437502 1.472133 -0.081111 2.118218 0.000129 31 H 12.862742 -1.394973 3.852439 0.127460 1.165601 0.85889156E+01 0.84831881E+02 1.750900 1.654787 -1.107565 2.359626 0.997137 3.360000 9.081261 0.518691 1.195575 -0.729571 0.024801 -0.021298 -0.017176 0.036929 -0.010521 -0.008438 0.002394 0.005678 0.014764 -0.014012 -0.001155 0.015167 1.786534 1.766858 -0.382996 -0.212284 1.887743 0.320491 1.705001 0.000130 32 H 12.862742 2.638824 3.134302 0.127315 1.164391 0.85777881E+01 0.84696472E+02 1.750038 1.654015 -1.105569 2.360759 0.997155 3.357779 9.074575 0.518658 1.196010 -0.729488 0.024766 -0.025577 0.009941 0.036964 -0.012565 0.004910 0.003191 -0.003994 -0.014346 -0.013998 -0.001147 0.015145 1.785620 1.765935 -0.375082 0.225358 2.027207 -0.239218 1.563717 0.000182 33 H 12.862742 11.465903 0.718138 0.127376 1.164190 0.85753277E+01 0.84664117E+02 1.749680 1.653644 -1.105781 2.360694 0.997154 3.357156 9.071763 0.518791 1.195817 -0.729535 0.024809 0.004215 -0.027093 0.036977 0.002032 -0.013340 -0.005571 0.000123 -0.002069 -0.014008 -0.001139 0.015147 1.785318 1.765628 -0.007584 -0.437496 1.472127 -0.081104 2.118199 0.000129 34 H 12.862742 9.144823 9.570695 0.127479 1.165525 0.85882647E+01 0.84824147E+02 1.750853 1.654747 -1.107530 2.359653 0.997137 3.359905 9.081040 0.518684 1.195608 -0.729564 0.024805 0.021298 0.017177 0.036931 0.010521 0.008438 0.002394 0.005674 0.014765 -0.014011 -0.001155 0.015167 1.786483 1.766802 0.382972 0.212268 1.887692 0.320475 1.704955 0.000130 35 H 3.808700 -5.415595 12.075451 0.096638 1.093556 0.77036846E+01 0.73487355E+02 1.626340 1.525261 -0.712231 2.527312 0.999864 3.250649 8.422774 0.566984 1.132455 -0.745167 -0.000010 -0.029715 0.017153 0.034310 -0.004526 -0.007848 -0.006758 -0.006416 -0.009164 -0.013756 0.005116 0.008640 1.665462 1.256538 -0.010423 -0.018090 2.039694 -0.294107 1.700155 0.000104 36 H 3.808700 5.415595 12.075451 0.096520 1.094076 0.77085331E+01 0.73545313E+02 1.626837 1.525727 -0.712372 2.527128 0.999864 3.251710 8.426246 0.566904 1.132435 -0.745169 0.000026 0.029694 0.017104 0.034268 -0.004536 0.007858 0.006741 -0.006407 -0.009119 -0.013756 0.005135 0.008620 1.665964 1.256875 -0.010415 0.018112 2.040313 0.294208 1.700703 0.000103 37 H 3.808700 0.000000 2.695365 0.096577 1.094289 0.77103620E+01 0.73566271E+02 1.626915 1.525795 -0.712605 2.526963 0.999863 3.252224 8.427459 0.566961 1.132267 -0.745205 -0.000009 0.000031 -0.034246 0.034246 0.009100 -0.000014 -0.000001 0.005259 0.025793 -0.013771 0.005174 0.008598 1.666035 1.256953 0.020912 0.000018 1.530847 -0.000002 2.210305 0.000109 38 H 3.808700 13.165445 1.347683 0.096656 1.093555 0.77036331E+01 0.73486803E+02 1.626343 1.525257 -0.712208 2.527324 0.999864 3.250646 8.422786 0.566984 1.132457 -0.745166 -0.000014 0.029717 -0.017157 0.034314 0.004526 0.007849 -0.006759 -0.006417 -0.009166 -0.013758 0.005117 0.008642 1.665471 1.256541 0.010417 0.018092 2.039704 -0.294116 1.700168 0.000105 39 H 3.808700 2.334255 1.347683 0.096538 1.094048 0.77082808E+01 0.73542161E+02 1.626792 1.525688 -0.712368 2.527130 0.999864 3.251665 8.426033 0.566920 1.132414 -0.745174 0.000027 -0.029692 -0.017105 0.034267 0.004535 -0.007859 0.006740 -0.006406 -0.009119 -0.013755 0.005136 0.008619 1.665916 1.256846 0.010414 -0.018112 2.040251 0.294195 1.700650 0.000103 40 H 3.808700 7.749850 10.727769 0.096568 1.094314 0.77105813E+01 0.73568827E+02 1.626933 1.525811 -0.712604 2.526956 0.999863 3.252270 8.427583 0.566962 1.132259 -0.745207 -0.000007 -0.000029 0.034243 0.034243 -0.009100 0.000013 -0.000002 0.005255 0.025792 -0.013770 0.005173 0.008597 1.666055 1.256963 -0.020914 -0.000023 1.530864 -0.000002 2.210338 0.000107 41 H 11.426100 13.165445 1.347683 0.096639 1.093556 0.77036823E+01 0.73487326E+02 1.626339 1.525260 -0.712230 2.527312 0.999864 3.250649 8.422773 0.566985 1.132455 -0.745167 0.000010 0.029715 -0.017153 0.034311 -0.004526 -0.007848 -0.006758 -0.006416 -0.009164 -0.013756 0.005116 0.008640 1.665462 1.256538 -0.010423 -0.018090 2.039693 -0.294107 1.700154 0.000104 42 H 11.426100 2.334255 1.347683 0.096520 1.094076 0.77085323E+01 0.73545304E+02 1.626837 1.525727 -0.712370 2.527129 0.999864 3.251710 8.426246 0.566904 1.132435 -0.745169 -0.000026 -0.029694 -0.017104 0.034268 -0.004536 0.007858 0.006741 -0.006407 -0.009119 -0.013756 0.005135 0.008620 1.665964 1.256875 -0.010415 0.018112 2.040313 0.294208 1.700703 0.000103 43 H 11.426100 7.749850 10.727769 0.096577 1.094289 0.77103647E+01 0.73566300E+02 1.626915 1.525795 -0.712605 2.526963 0.999863 3.252225 8.427461 0.566961 1.132267 -0.745205 0.000009 -0.000031 0.034246 0.034246 0.009100 -0.000014 -0.000001 0.005259 0.025793 -0.013771 0.005174 0.008598 1.666035 1.256953 0.020912 0.000018 1.530847 -0.000002 2.210305 0.000109 44 H 11.426100 -5.415595 12.075451 0.096656 1.093556 0.77036399E+01 0.73486881E+02 1.626344 1.525257 -0.712208 2.527324 0.999864 3.250648 8.422791 0.566984 1.132457 -0.745166 0.000014 -0.029717 0.017157 0.034314 0.004526 0.007849 -0.006759 -0.006417 -0.009166 -0.013759 0.005117 0.008642 1.665472 1.256542 0.010417 0.018092 2.039705 -0.294116 1.700169 0.000105 45 H 11.426100 5.415595 12.075451 0.096538 1.094048 0.77082820E+01 0.73542169E+02 1.626791 1.525687 -0.712367 2.527131 0.999864 3.251666 8.426033 0.566921 1.132413 -0.745174 -0.000027 0.029692 0.017105 0.034267 0.004535 -0.007859 0.006740 -0.006406 -0.009119 -0.013755 0.005136 0.008619 1.665916 1.256846 0.010414 -0.018112 2.040251 0.294195 1.700650 0.000103 46 H 11.426100 0.000000 2.695365 0.096568 1.094314 0.77105799E+01 0.73568809E+02 1.626933 1.525811 -0.712604 2.526957 0.999863 3.252270 8.427582 0.566962 1.132258 -0.745207 0.000007 0.000029 -0.034243 0.034243 -0.009100 0.000013 -0.000002 0.005255 0.025791 -0.013770 0.005173 0.008597 1.666055 1.256963 -0.020914 -0.000023 1.530863 -0.000002 2.210337 0.000107 47 C 5.502810 -2.927893 8.682083 0.592217 22.994167 0.24818984E+03 0.51258862E+04 7.431771 5.584701 0.043841 2.077007 0.999461 22.122316 61.706016 0.629324 0.471245 -1.020934 0.055554 0.011229 -0.061789 0.083846 0.042556 0.099376 0.030516 0.079839 0.008725 -0.080855 -0.056085 0.136940 8.603680 8.208831 -2.031166 -3.940740 8.901594 0.452989 8.700615 -0.000291 48 C 4.626809 -3.233237 9.874057 0.143832 30.987588 0.37411053E+03 0.84568847E+04 8.727278 6.574247 0.045594 2.047850 0.999367 25.422461 71.272494 0.625421 0.433235 -1.055497 -0.051236 0.018588 0.049545 0.073657 0.019998 0.046490 0.042610 0.046020 -0.019794 -0.060036 -0.017265 0.077301 10.119072 9.193958 -1.414103 -4.943849 10.044574 -1.031093 11.118683 0.003129 49 C 4.660325 -4.435239 10.546556 -0.135536 29.329736 0.40741449E+03 0.94313292E+04 8.250972 6.750697 0.112584 2.018292 0.999679 28.770031 82.279649 0.630780 0.419461 -1.061446 -0.014450 0.008058 0.009436 0.019047 -0.005416 0.022056 0.020634 0.032987 -0.019560 -0.037152 0.004074 0.033078 8.883416 7.256921 -1.012540 -3.176727 9.998073 -0.912737 9.395255 -0.000065 50 C 5.502810 1.233001 11.617722 0.591956 23.028924 0.24877225E+03 0.51402752E+04 7.438288 5.591575 0.032763 2.072875 0.999431 22.128681 61.712405 0.628961 0.471300 -1.021033 0.054939 -0.058932 0.021169 0.083303 0.065711 -0.087413 -0.034226 0.074695 -0.012000 -0.082118 -0.056306 0.138423 8.607435 8.207674 -2.396109 3.726535 8.365195 -0.134863 9.249436 0.000555 51 C 4.626809 2.417953 11.286171 0.143833 30.971905 0.37411632E+03 0.84573592E+04 8.724844 6.575317 0.044778 2.047651 0.999364 25.422968 71.283928 0.625201 0.433369 -1.055376 -0.051090 0.033787 -0.041080 0.073752 0.030460 -0.040679 -0.027106 0.073046 0.061163 -0.060109 -0.017413 0.077522 10.110916 9.180352 -3.564376 3.687427 11.737073 0.059427 9.415322 0.003139 52 C 4.660325 3.601355 11.990886 -0.135555 29.336776 0.40753179E+03 0.94352631E+04 8.253195 6.752476 0.111341 2.017820 0.999679 28.779971 82.328767 0.630547 0.419562 -1.061322 -0.014166 0.004240 -0.012070 0.019088 0.021797 -0.006535 -0.013089 0.045758 0.018721 -0.037003 0.003843 0.033160 8.885013 7.256488 -2.240051 2.466674 10.334451 0.721313 9.064099 0.000053 53 C 5.502810 1.694892 6.546462 0.590806 23.049617 0.24895259E+03 0.51450701E+04 7.441151 5.591945 0.041355 2.075443 0.999447 22.149473 61.782162 0.629203 0.471021 -1.021157 0.054725 0.048009 0.041538 0.083816 -0.107371 -0.012306 0.004162 0.022653 -0.171596 -0.080532 -0.056767 0.137298 8.613557 8.217524 4.433757 0.212637 9.154644 -0.313332 8.468504 0.000328 54 C 4.626809 0.815284 5.686040 0.144239 31.007825 0.37446982E+03 0.84679991E+04 8.733549 6.579494 0.040951 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10.983087 3.549077 0.143938 30.986384 0.37406814E+03 0.84557035E+04 8.726968 6.573674 0.045919 2.047963 0.999367 25.421884 71.270391 0.625475 0.433208 -1.055511 -0.051269 -0.018735 -0.049542 0.073715 -0.020094 -0.046647 0.042482 0.046021 -0.019893 -0.059951 -0.017472 0.077423 10.118931 9.193407 1.412355 4.944404 10.043536 -1.032834 11.119850 0.003143 58 C 4.660325 12.185089 2.876578 -0.135624 29.332229 0.40745077E+03 0.94323166E+04 8.251320 6.750942 0.112871 2.018380 0.999679 28.771018 82.281340 0.630780 0.419455 -1.061457 -0.014447 -0.008065 -0.009478 0.019068 0.005440 -0.022037 0.020593 0.033052 -0.019899 -0.037149 0.004070 0.033079 8.883768 7.256737 1.011649 3.176757 9.998503 -0.913912 9.396065 -0.000083 59 C 5.502810 6.516849 1.805412 0.592171 23.021485 0.24867437E+03 0.51376606E+04 7.436529 5.590358 0.034437 2.073510 0.999431 22.122863 61.689227 0.629060 0.471281 -1.021061 0.055054 0.058953 -0.021121 0.083381 -0.065535 0.087386 -0.034227 0.074716 -0.012569 -0.081939 -0.056374 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0.051052 0.082482 9.278504 7.028064 1.209751 -1.159835 7.308799 -1.690907 13.498649 0.003196 172 O 9.052518 5.193949 7.449839 -0.550636 37.259430 0.51129396E+03 0.12128473E+05 8.845241 6.957655 0.496153 2.204137 0.999111 27.416563 71.406808 0.727251 0.355047 -1.143033 0.026073 0.030817 -0.026934 0.048527 -0.027128 -0.033311 -0.023277 0.010239 -0.196651 -0.083642 0.022095 0.061547 10.434644 12.179405 6.374087 -1.029703 12.825920 -1.532268 6.298608 0.032253 173 O 9.762917 -1.731394 8.241939 -0.617828 37.643323 0.62700228E+03 0.15668344E+05 8.889872 7.805652 0.248705 2.101948 0.997908 29.169182 78.251345 0.672623 0.364402 -1.134401 -0.043373 -0.022547 0.001366 0.048902 -0.027969 -0.099693 -0.007129 -0.091330 -0.115613 -0.135325 0.052290 0.083035 9.328570 7.065919 1.627874 0.472526 13.495087 -1.841695 7.424704 0.002882 174 O 9.052518 -3.854775 8.223012 -0.549871 37.512840 0.51509106E+03 0.12245460E+05 8.900414 6.995575 0.481022 2.199728 0.998931 27.457025 71.672978 0.723137 0.356282 -1.141641 0.030259 0.034797 0.014085 0.048217 0.015216 -0.039867 0.052998 0.044497 -0.020612 -0.080173 0.021666 0.058506 10.506224 12.269461 4.112574 5.048127 9.317293 3.619929 9.931917 0.035148 175 O 9.762917 0.253575 10.801596 -0.616675 37.295123 0.61981360E+03 0.15438514E+05 8.819534 7.747927 0.265090 2.107436 0.998112 29.075676 77.781769 0.677050 0.363196 -1.135753 -0.044745 0.012367 0.019221 0.050244 -0.071429 0.074266 0.047466 -0.017653 0.096458 -0.133966 0.050744 0.083222 9.251004 7.004079 -0.396353 -1.613963 10.462727 3.518804 10.286207 0.005071 176 O 9.052518 1.298875 12.649961 -0.552231 37.101982 0.50918391E+03 0.12063367E+05 8.811891 6.937076 0.510464 2.208268 0.999195 27.400663 71.271257 0.729462 0.354413 -1.143788 0.027300 -0.006758 -0.040366 0.049198 -0.043190 0.006907 -0.030402 0.098278 0.075771 -0.084347 0.022307 0.062039 10.388580 12.118177 2.277812 -5.999570 6.577451 -2.045313 12.470113 0.034222 177 O 9.762917 1.477819 7.802734 -0.618532 37.433054 0.62270991E+03 0.15530242E+05 8.844562 7.768944 0.265393 2.107128 0.998083 29.123228 77.982709 0.675685 0.363471 -1.135429 -0.045055 0.011590 -0.020989 0.051037 0.099254 0.024866 -0.041193 -0.005649 0.132269 -0.133579 0.050985 0.082595 9.278119 7.027520 -1.209781 1.159581 7.309319 -1.691096 13.497518 0.003197 178 O 9.052518 2.555901 5.973295 -0.550664 37.260852 0.51131404E+03 0.12129062E+05 8.845461 6.957772 0.496338 2.204185 0.999111 27.417089 71.408387 0.727248 0.355045 -1.143036 0.026076 -0.030828 0.026925 0.048531 0.027142 0.033313 -0.023281 0.010220 -0.196648 -0.083647 0.022091 0.061557 10.435003 12.179670 -6.374457 1.029656 12.826614 -1.532342 6.298724 0.032230 179 O 13.089283 1.731394 8.241939 -0.616986 37.382103 0.62161460E+03 0.15495854E+05 8.836180 7.761583 0.260762 2.105805 0.998085 29.104637 77.911064 0.676085 0.363422 -1.135486 0.043958 0.023022 0.000764 0.049627 -0.028553 0.099328 0.006731 -0.089232 -0.116341 -0.134582 0.051140 0.083442 9.269344 7.021138 1.606036 -0.465316 13.403497 1.836898 7.383397 0.004229 180 O 13.799682 3.854775 8.223012 -0.550722 37.207676 0.51066979E+03 0.12109254E+05 8.834943 6.952093 0.499078 2.204982 0.999132 27.411470 71.366780 0.727791 0.354913 -1.143209 -0.027434 -0.037890 0.014310 0.048919 0.015572 0.040399 -0.052115 0.059558 -0.044790 -0.083722 0.022178 0.061544 10.419548 12.161246 4.071470 -4.993165 9.247485 -3.585002 9.849911 0.034146 181 O 13.089283 -0.253575 10.801596 -0.616862 37.370498 0.62139275E+03 0.15488852E+05 8.834106 7.760053 0.260419 2.105713 0.998087 29.101188 77.896650 0.676174 0.363408 -1.135503 0.044225 -0.012294 0.019242 0.049772 -0.071724 -0.074472 -0.047848 -0.017918 0.097274 -0.134591 0.051092 0.083499 9.266961 7.018967 -0.398205 1.623009 10.476080 -3.522652 10.305836 0.004321 182 O 13.799682 -1.298875 12.649961 -0.550787 37.188682 0.51034406E+03 0.12099250E+05 8.830903 6.948938 0.500768 2.205493 0.999142 27.408451 71.345457 0.728125 0.354818 -1.143319 -0.027321 0.006501 -0.040104 0.048959 -0.042868 -0.006664 0.029470 0.098904 0.074528 -0.083858 0.022310 0.061548 10.415433 12.154034 2.287212 6.020252 6.592069 2.053063 12.500195 0.034193 183 O 13.089283 -1.477819 7.802734 -0.617614 37.376682 0.62159405E+03 0.15494903E+05 8.833722 7.760387 0.262386 2.106179 0.998094 29.109276 77.917272 0.676290 0.363322 -1.135586 0.044518 -0.010750 -0.020708 0.050262 0.099937 -0.024863 0.041025 -0.006039 0.131844 -0.134102 0.050964 0.083138 9.265716 7.020029 -1.205028 -1.155034 7.295905 1.685321 13.481214 0.004012 184 O 13.799682 -2.555901 5.973295 -0.551010 37.176344 0.51014476E+03 0.12092930E+05 8.826995 6.945954 0.503677 2.206253 0.999162 27.409610 71.335796 0.728562 0.354651 -1.143492 -0.026754 0.031091 0.026420 0.048790 0.027121 -0.034104 0.022699 0.007300 -0.199583 -0.084595 0.022818 0.061777 10.410616 12.151507 -6.354382 -1.027947 12.793305 1.528948 6.287035 0.032595 185 O 13.089283 6.018456 5.181195 -0.616988 37.380291 0.62159167E+03 0.15495126E+05 8.835827 7.761417 0.260853 2.105841 0.998085 29.104182 77.909224 0.676096 0.363419 -1.135488 0.043951 -0.023012 -0.000763 0.049617 0.028547 -0.099332 0.006738 -0.089234 -0.116347 -0.134587 0.051151 0.083436 9.268823 7.020723 -1.605661 0.465311 13.402554 1.836766 7.383190 0.004232 186 O 13.799682 3.895075 5.200122 -0.550727 37.207602 0.51067273E+03 0.12109346E+05 8.834940 6.952131 0.499045 2.204973 0.999132 27.411470 71.366938 0.727786 0.354915 -1.143207 -0.027437 0.037887 -0.014310 0.048919 -0.015567 -0.040396 -0.052116 0.059561 -0.044785 -0.083721 0.022177 0.061544 10.419459 12.161127 -4.071300 4.993100 9.247336 -3.584953 9.849915 0.034144 187 O 13.089283 8.003425 2.621538 -0.616856 37.369945 0.62137422E+03 0.15488271E+05 8.834042 7.759939 0.260419 2.105721 0.998086 29.100789 77.895228 0.676179 0.363408 -1.135503 0.044199 0.012297 -0.019242 0.049750 0.071734 0.074482 -0.047849 -0.017877 0.097265 -0.134602 0.051087 0.083515 9.266951 7.018804 0.398270 -1.622819 10.476348 -3.522914 10.305701 0.004319 188 O 13.799682 9.048725 0.773173 -0.550793 37.188131 0.51034155E+03 0.12099167E+05 8.830761 6.948898 0.500826 2.205507 0.999142 27.408492 71.345329 0.728131 0.354815 -1.143322 -0.027321 -0.006497 0.040106 0.048961 0.042876 0.006656 0.029470 0.098908 0.074518 -0.083863 0.022316 0.061547 10.415117 12.153639 -2.287100 -6.019881 6.591976 2.052934 12.499735 0.034193 189 O 13.089283 9.227669 5.620400 -0.617651 37.382014 0.62168732E+03 0.15497863E+05 8.834677 7.761034 0.262167 2.106078 0.998095 29.111053 77.924513 0.676251 0.363328 -1.135578 0.044597 0.010711 0.020704 0.050322 -0.099876 0.024866 0.041012 -0.006166 0.132014 -0.134065 0.050989 0.083076 9.266803 7.020425 1.205322 1.155041 7.296954 1.685691 13.483029 0.004013 190 O 13.799682 10.305751 7.449839 -0.550976 37.177142 0.51015016E+03 0.12093113E+05 8.827189 6.946031 0.503633 2.206233 0.999161 27.409623 71.336436 0.728550 0.354655 -1.143486 -0.026720 -0.031069 -0.026400 0.048746 -0.027102 0.034092 0.022723 0.007263 -0.199624 -0.084607 0.022851 0.061756 10.410931 12.151713 6.354625 1.027909 12.793919 1.529036 6.287162 0.032543 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 18.063941 The total net atomic charge of the unit cell is 0.000003 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= 70788 The rms potential error without charges in kcal/mol is= 13.47833 The rms potential error with partial charges in kcal/mol is= 0.49983 The RRMSE value at monopole order= 0.03708 The rms potential error with partial charges and cloud penetration in kcal/mol is= 0.48474 The RRMSE value at monopole order with cloud penetration is= 0.03596 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 1.47400 The RRMSE value at dipole order= 0.10936 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 1.42929 The RRMSE value at dipole order with cloud penetration= 0.10604 ****************************************************** 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.