142 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 9.625000 0.000000 0.000000 }, { 0.000000 11.780000 0.000000 }, { -2.662692 0.000000 18.523603 }] Cu 6.364344 4.357069 3.910333 0.325541 Cu 0.056143 4.388757 2.027964 0.332006 Cu 1.929310 4.357069 5.351469 0.325521 Cu 8.237511 4.388757 7.233837 0.332006 Cu 0.597964 7.422931 14.613270 0.325541 Cu 6.906165 7.391243 16.495639 0.331986 Cu 5.032998 7.422931 13.172134 0.325523 Cu -1.275203 7.391243 11.289766 0.331985 Mo -0.665673 4.376152 4.630901 0.821755 Mo -1.997019 7.403848 13.892702 0.821767 H 3.713195 5.266838 2.772983 0.066744 H 2.791934 6.812374 1.341109 0.141362 H 6.503702 8.077546 0.514956 0.120644 H 7.320581 6.530832 2.030187 0.087766 H 1.990238 8.935130 17.691893 0.101620 H 0.544129 8.269560 17.862310 0.121288 H 4.233479 10.326348 1.048436 0.085284 H 2.786674 9.663134 1.217001 0.098942 H 0.959036 11.231052 17.527033 0.114796 H -0.452646 10.492446 17.591866 0.123270 H 3.210645 0.391096 2.017220 0.122082 H 2.202007 2.280608 2.847078 0.068357 H -2.374503 2.837802 18.025318 0.094372 H -1.611957 0.788082 17.173232 0.136505 H 4.580459 5.266838 6.488818 0.066744 H 5.501720 6.812374 7.920693 0.141362 H 1.789952 8.077546 8.746845 0.120644 H 0.973073 6.530832 7.231615 0.087766 H 3.640724 8.935130 10.093511 0.101619 H 5.086833 8.269560 9.923094 0.121288 H 4.060175 10.326348 8.213366 0.085284 H 5.506980 9.663134 8.044801 0.098942 H 4.671926 11.231052 10.258371 0.114795 H 6.083608 10.492446 10.193539 0.123270 H 5.083009 0.391096 7.244581 0.122082 H 6.091647 2.280608 6.414724 0.068360 H 8.005465 2.837802 9.760086 0.094372 H 7.242919 0.788082 10.612172 0.136505 H 3.249113 6.513162 15.750620 0.066744 H 4.170374 4.967626 17.182494 0.141362 H 0.458606 3.702454 18.008647 0.120644 H -0.358273 5.249168 16.493416 0.087765 H 4.972070 2.844870 0.831710 0.101619 H 6.418179 3.510440 0.661293 0.121288 H 2.728829 1.453652 17.475167 0.085284 H 4.175634 2.116866 17.306602 0.098942 H 6.003272 0.548948 0.996570 0.114796 H 7.414954 1.287554 0.931737 0.123270 H 3.751663 11.388904 16.506383 0.122082 H 4.760301 9.499392 15.676525 0.068357 H 9.336811 8.942198 0.498285 0.094371 H 8.574265 10.991918 1.350371 0.136505 H 2.381849 6.513162 12.034785 0.066744 H 1.460588 4.967626 10.602910 0.141362 H 5.172356 3.702454 9.776758 0.120644 H 5.989235 5.249168 11.291988 0.087765 H 3.321584 2.844870 8.430092 0.101619 H 1.875475 3.510440 8.600509 0.121288 H 2.902133 1.453652 10.310237 0.085284 H 1.455328 2.116866 10.478802 0.098942 H 2.290382 0.548948 8.265232 0.114795 H 0.878700 1.287554 8.330064 0.123269 H 1.879299 11.388904 11.279022 0.122082 H 0.870661 9.499392 12.108879 0.068360 H -1.043157 8.942198 8.763517 0.094371 H -0.280611 10.991918 7.911431 0.136504 C -0.048341 5.520108 0.450124 -0.444575 C 4.295826 5.862906 2.315450 0.079144 C 3.733276 6.781746 1.461512 -0.185760 C 4.548489 7.653466 0.785401 0.185722 C 5.897233 7.521530 0.991013 -0.202546 C 6.382700 6.581486 1.885703 0.109076 C 1.301317 8.677148 18.353186 -0.238408 C 3.476557 9.922294 0.555708 -0.149702 C 0.238272 10.940086 18.142017 -0.242728 C 2.282328 0.395808 0.225988 0.182421 C 2.584542 0.861118 1.478184 -0.216822 C 1.988292 2.004956 1.963502 0.071251 C 0.857935 2.304168 0.044457 0.094973 C -1.311801 1.101430 18.017909 -0.218516 C -1.283005 5.520108 8.811678 -0.444575 C 3.997828 5.862906 6.946351 0.079142 C 4.560378 6.781746 7.800289 -0.185760 C 3.745165 7.653466 8.476401 0.185722 C 2.396421 7.521530 8.270789 -0.202546 C 1.910954 6.581486 7.376099 0.109077 C 4.329645 8.677148 9.432219 -0.238408 C 4.817097 9.922294 8.706093 -0.149702 C 5.392690 10.940086 9.643388 -0.242728 C 6.011326 0.395808 9.035814 0.182421 C 5.709112 0.861118 7.783618 -0.216822 C 6.305362 2.004956 7.298300 0.071251 C 7.435719 2.304168 9.217345 0.094973 C 6.942763 1.101430 9.767496 -0.218516 C -2.614351 6.259892 18.073479 -0.444433 C 2.666482 5.917094 16.208153 0.079144 C 3.229032 4.998254 17.062091 -0.185760 C 2.413819 4.126534 17.738202 0.185722 C 1.065075 4.258470 17.532590 -0.202546 C 0.579608 5.198514 16.637900 0.109076 C 5.660991 3.102852 0.170417 -0.238408 C 3.485751 1.857706 17.967895 -0.149702 C 6.724036 0.839914 0.381586 -0.242728 C 4.679980 11.384192 18.297615 0.182421 C 4.377766 10.918882 17.045419 -0.216822 C 4.974016 9.775044 16.560101 0.071252 C 6.104373 9.475832 18.479146 0.094972 C 8.274109 10.678570 0.505694 -0.218516 C -1.379687 6.259892 9.711925 -0.444433 C 2.964480 5.917094 11.577252 0.079142 C 2.401930 4.998254 10.723314 -0.185760 C 3.217143 4.126534 10.047202 0.185722 C 4.565887 4.258470 10.252814 -0.202546 C 5.051354 5.198514 11.147504 0.109076 C 2.632663 3.102852 9.091384 -0.238408 C 2.145211 1.857706 9.817510 -0.149702 C 1.569618 0.839914 8.880215 -0.242728 C 0.950982 11.384192 9.487789 0.182421 C 1.253196 10.918882 10.739985 -0.216822 C 0.656946 9.775044 11.225303 0.071252 C -0.473411 9.475832 9.306258 0.094972 C 0.019545 10.678570 8.756107 -0.218516 S 8.038180 3.124409 3.030832 -0.522142 S 7.360053 5.635552 5.538743 -0.454487 S 0.255474 3.124409 6.230970 -0.522138 S 0.933601 5.635552 3.723059 -0.454486 S -1.075872 8.655591 15.492771 -0.522142 S -0.397745 6.144448 12.984860 -0.454489 S 6.706834 8.655591 12.292633 -0.522138 S 6.028707 6.144448 14.800544 -0.454488 N 5.599721 5.756886 2.545143 -0.198809 N 1.134572 2.742384 1.267014 -0.173092 N 4.692732 3.465676 4.462336 -0.026594 N 2.693933 5.756886 6.716658 -0.198807 N 7.159082 2.742384 7.994787 -0.173092 N 3.600922 3.465676 4.799466 -0.026428 N 1.362587 6.023114 15.978460 -0.198809 N 5.827736 9.037616 17.256589 -0.173092 N 2.269576 8.314324 14.061267 -0.026595 N 4.268375 6.023114 11.806945 -0.198807 N -0.196774 9.037616 10.528816 -0.173092 N 3.361386 8.314324 13.724137 -0.026427 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 Cu 6.364344 4.357069 3.910333 0.325541 101.612263 0.20978004E+04 0.68968015E+05 18.982588 15.961672 0.715171 2.002360 0.998305 55.712802 156.642164 0.409071 0.455432 -1.102935 -0.004412 -0.013651 -0.014915 0.020695 0.021535 -0.031973 0.042897 -0.024979 -0.056123 -0.068573 0.019526 0.049047 22.046349 29.449687 -2.393816 2.277349 14.015603 -2.090030 22.673758 -0.000013 2 Cu 0.056143 4.388757 2.027964 0.332006 106.220204 0.20008114E+04 0.65079251E+05 19.641777 15.678628 0.754275 2.016344 0.997863 55.743044 156.469245 0.408722 0.460724 -1.098508 0.016647 -0.018515 0.012783 0.027989 0.098245 0.008820 0.026876 -0.006297 -0.136349 -0.080388 -0.044451 0.124839 23.562713 18.323595 -1.150362 -4.711591 19.626677 -2.819788 32.737866 0.000003 3 Cu 1.929310 4.357069 5.351469 0.325521 101.614291 0.20978672E+04 0.68970815E+05 18.982933 15.962005 0.715125 2.002340 0.998305 55.713431 156.645047 0.409063 0.455437 -1.102931 0.004406 -0.013645 0.014916 0.020690 -0.021529 -0.031973 -0.042898 -0.024977 -0.056113 -0.068571 0.019524 0.049047 22.046753 29.450075 2.394122 2.277617 14.015852 2.090040 22.674333 -0.000010 4 Cu 8.237511 4.388757 7.233837 0.332006 106.219618 0.20008013E+04 0.65078858E+05 19.641736 15.678613 0.754253 2.016339 0.997863 55.742840 156.468728 0.408722 0.460726 -1.098507 -0.016647 -0.018513 -0.012785 0.027988 -0.098242 0.008820 -0.026878 -0.006293 -0.136351 -0.080386 -0.044450 0.124836 23.562643 18.323533 1.150355 -4.711545 19.626630 2.819775 32.737765 0.000005 5 Cu 0.597964 7.422931 14.613270 0.325541 101.612496 0.20978062E+04 0.68968249E+05 18.982606 15.961685 0.715178 2.002361 0.998305 55.712898 156.642459 0.409071 0.455432 -1.102935 0.004412 0.013650 0.014915 0.020694 0.021535 -0.031972 0.042896 -0.024977 -0.056124 -0.068573 0.019527 0.049046 22.046376 29.449729 -2.393829 2.277352 14.015619 -2.090039 22.673780 -0.000011 6 Cu 6.906165 7.391243 16.495639 0.331986 106.222517 0.20008718E+04 0.65081722E+05 19.642069 15.678878 0.754272 2.016336 0.997863 55.743852 156.472244 0.408719 0.460725 -1.098507 -0.016650 0.018520 -0.012790 0.027996 0.098246 0.008819 0.026877 -0.006300 -0.136350 -0.080389 -0.044451 0.124840 23.563073 18.323916 -1.150378 -4.711716 19.626936 -2.819750 32.738368 0.000001 7 Cu 5.032998 7.422931 13.172134 0.325523 101.614071 0.20978616E+04 0.68970594E+05 18.982917 15.961993 0.715121 2.002340 0.998305 55.713343 156.644804 0.409063 0.455437 -1.102931 -0.004406 0.013645 -0.014916 0.020690 -0.021529 -0.031973 -0.042896 -0.024977 -0.056112 -0.068570 0.019524 0.049045 22.046739 29.450060 2.394129 2.277611 14.015846 2.090046 22.674310 -0.000012 8 Cu -1.275203 7.391243 11.289766 0.331985 106.222153 0.20008666E+04 0.65081530E+05 19.642057 15.678883 0.754250 2.016331 0.997863 55.743736 156.472039 0.408717 0.460727 -1.098506 0.016649 0.018518 0.012790 0.027994 -0.098244 0.008819 -0.026879 -0.006297 -0.136357 -0.080387 -0.044452 0.124839 23.563038 18.323880 1.150374 -4.711677 19.626915 2.819738 32.738320 0.000002 9 Mo -0.665673 4.376152 4.630901 0.821755 161.099816 0.32128862E+04 0.11808317E+06 27.206898 20.789637 1.422158 1.980299 0.999773 104.622449 316.030233 0.330357 0.504463 -1.069848 0.000002 0.008284 0.000001 0.008284 -0.000002 0.032786 0.000001 -0.193474 -0.155790 -0.095464 -0.027239 0.122702 34.065071 39.728208 0.000040 -0.198620 16.498955 0.000007 45.968049 -0.000006 10 Mo -1.997019 7.403848 13.892702 0.821767 161.098487 0.32128532E+04 0.11808169E+06 27.206807 20.789568 1.422149 1.980298 0.999773 104.622013 316.028938 0.330357 0.504465 -1.069846 -0.000002 -0.008285 -0.000001 0.008285 -0.000003 0.032784 0.000001 -0.193476 -0.155788 -0.095463 -0.027240 0.122703 34.064958 39.728090 0.000040 -0.198652 16.498905 0.000007 45.967880 -0.000005 11 H 3.713195 5.266838 2.772983 0.066744 1.229387 0.90270722E+01 0.92761205E+02 1.983106 1.815562 -1.509821 2.140939 0.992423 4.288373 12.919089 0.435291 1.369326 -0.686339 -0.031682 -0.024344 0.016920 0.043390 0.003352 0.003139 -0.006860 0.007624 -0.021788 -0.012431 0.003698 0.008733 2.069322 2.048776 0.470115 -0.412343 2.099907 -0.515647 2.059283 -0.000000 12 H 2.791934 6.812374 1.341109 0.141362 0.974785 0.71892234E+01 0.69731517E+02 1.713111 1.638019 -1.258779 2.301506 0.994188 3.615097 10.552612 0.451203 1.399546 -0.683164 -0.037863 0.001281 -0.006053 0.038365 -0.001733 -0.000780 -0.010576 0.011871 -0.018270 -0.015309 0.005999 0.009310 1.737495 2.304967 -0.021827 0.110880 1.490662 -0.080346 1.416856 -0.000000 13 H 6.503702 8.077546 0.514956 0.120644 0.994238 0.72518352E+01 0.70657569E+02 1.741076 1.646844 -1.303744 2.260634 0.993359 3.835277 11.307259 0.448237 1.402452 -0.681204 0.021008 0.014905 -0.020237 0.032757 -0.002656 -0.000363 -0.012751 0.009954 -0.010270 -0.016294 0.006094 0.010200 1.778226 1.902143 0.401826 -0.309139 1.851175 -0.365029 1.581360 -0.000000 14 H 7.320581 6.530832 2.030187 0.087766 1.409305 0.10679031E+02 0.11375340E+03 2.134187 1.950988 -1.476277 2.161818 0.992007 4.148686 12.475428 0.430195 1.336622 -0.694699 0.046952 0.002734 0.003182 0.047139 0.011551 0.002959 -0.007869 0.016024 -0.013109 -0.017279 0.000978 0.016301 2.220305 3.196833 -0.164948 0.223636 1.718467 -0.110289 1.745613 -0.000000 15 H 1.990238 8.935130 17.691893 0.101620 1.075325 0.86681405E+01 0.87537618E+02 1.780139 1.753575 -1.151458 2.315241 0.994037 3.906379 11.393677 0.455914 1.330314 -0.696342 0.016926 0.007803 -0.012068 0.022204 -0.004855 -0.005416 -0.001557 0.004723 -0.003095 -0.007895 0.000080 0.007815 1.789274 1.905130 0.077340 -0.351894 1.685794 -0.106349 1.776899 0.000000 16 H 0.544129 8.269560 17.862310 0.121288 0.981781 0.76205044E+01 0.75287646E+02 1.742667 1.696402 -1.288172 2.260840 0.991826 3.948523 11.779252 0.437785 1.416137 -0.678544 -0.028499 -0.009839 -0.010559 0.031945 0.002179 0.005383 0.000761 -0.001938 -0.012091 -0.007471 0.001376 0.006094 1.769079 1.873881 0.179759 0.325281 1.772854 0.195704 1.660500 0.000000 17 H 4.233479 10.326348 1.048436 0.085284 1.292348 0.10786071E+02 0.11318706E+03 1.906903 1.874989 -0.879643 2.433185 0.996995 3.757913 10.594392 0.477537 1.222266 -0.722918 0.024714 0.010805 0.005676 0.027564 0.001186 0.006021 0.001556 0.002791 -0.011046 -0.007242 0.000036 0.007206 1.901853 2.122177 0.230297 0.264433 1.977444 0.181360 1.605940 0.000001 18 H 2.786674 9.663134 1.217001 0.098942 1.231183 0.10235606E+02 0.10567097E+03 1.833522 1.819391 -0.725306 2.515383 0.999044 3.546504 9.812915 0.489208 1.212746 -0.726678 -0.026904 -0.012704 0.011739 0.031985 0.002464 -0.006433 -0.003904 0.003258 -0.007502 -0.007396 -0.001689 0.009085 1.817137 1.944027 0.075437 -0.349091 1.783149 -0.147917 1.724236 0.000000 19 H 0.959036 11.231052 17.527033 0.114796 1.148848 0.92013906E+01 0.92985476E+02 1.781396 1.746113 -0.724348 2.517988 0.999123 3.534192 9.842601 0.487777 1.242575 -0.718488 0.021785 0.002335 -0.010485 0.024289 0.000863 -0.003296 -0.005012 0.005568 -0.000411 -0.006807 0.000281 0.006526 1.789817 2.034088 0.142279 -0.352643 1.698887 -0.108426 1.636475 0.000001 20 H -0.452646 10.492446 17.591866 0.123270 0.972504 0.73635804E+01 0.71698951E+02 1.700251 1.643152 -1.014996 2.392278 0.995383 3.718668 10.800499 0.457493 1.374985 -0.687658 -0.021161 -0.021380 -0.011945 0.032367 0.001404 0.008257 0.001411 -0.003011 -0.010148 -0.010050 0.002334 0.007716 1.730937 1.864511 0.190127 0.301901 1.773274 0.251333 1.555027 0.000001 21 H 3.210645 0.391096 2.017220 0.122082 1.173977 0.89254866E+01 0.88889644E+02 1.750948 1.682310 -1.002563 2.397774 0.998410 3.382052 9.139208 0.517220 1.189080 -0.731533 0.019946 -0.016300 0.020607 0.032987 -0.010011 0.010201 0.002699 -0.004138 0.035632 -0.019213 0.002914 0.016299 1.758007 1.788923 -0.353271 0.247433 1.828070 -0.118002 1.657028 0.000002 22 H 2.202007 2.280608 2.847078 0.068357 1.492442 0.11102964E+02 0.11877874E+03 2.163083 1.946631 -1.548767 2.122838 0.991869 4.226104 12.511556 0.447349 1.279851 -0.706103 0.010114 0.006720 0.038297 0.040176 -0.008783 0.009487 -0.004680 -0.003639 0.011293 -0.012526 -0.002973 0.015499 2.278410 1.770634 0.097782 0.306411 1.971076 0.635584 3.093520 0.000001 23 H -2.374503 2.837802 18.025318 0.094372 1.216685 0.89722538E+01 0.90166465E+02 1.847069 1.723731 -1.001097 2.391378 0.998191 3.560318 9.911608 0.490788 1.241849 -0.718064 -0.025968 0.028637 -0.030178 0.049043 -0.004650 0.010939 0.000240 -0.002130 0.031685 -0.013677 -0.002427 0.016104 1.904618 2.045123 -0.422456 0.338997 1.985965 -0.293712 1.682766 -0.000001 24 H -1.611957 0.788082 17.173232 0.136505 1.137859 0.86147287E+01 0.85118690E+02 1.735515 1.671540 -0.861196 2.481532 0.999370 3.232390 8.727275 0.509683 1.216250 -0.726724 -0.012703 -0.013742 -0.031577 0.036705 -0.008460 0.010215 0.006651 -0.007526 0.017944 -0.018355 0.006268 0.012087 1.735536 1.600156 0.067919 0.264309 1.627581 0.285300 1.978871 0.000001 25 H 4.580459 5.266838 6.488818 0.066744 1.229387 0.90270627E+01 0.92761084E+02 1.983106 1.815562 -1.509820 2.140940 0.992422 4.288372 12.919085 0.435291 1.369326 -0.686339 0.031682 -0.024344 -0.016920 0.043390 -0.003353 0.003139 0.006860 0.007625 -0.021787 -0.012431 0.003698 0.008733 2.069322 2.048777 -0.470117 -0.412345 2.099906 0.515647 2.059284 -0.000000 26 H 5.501720 6.812374 7.920693 0.141362 0.974785 0.71892286E+01 0.69731577E+02 1.713111 1.638019 -1.258779 2.301506 0.994188 3.615097 10.552611 0.451203 1.399546 -0.683164 0.037862 0.001281 0.006053 0.038365 0.001733 -0.000780 0.010576 0.011871 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4.175634 2.116866 17.306602 0.098942 1.231183 0.10235606E+02 0.10567097E+03 1.833523 1.819392 -0.725307 2.515383 0.999044 3.546504 9.812916 0.489208 1.212747 -0.726678 0.026904 0.012704 -0.011739 0.031985 0.002464 -0.006433 -0.003904 0.003258 -0.007502 -0.007396 -0.001689 0.009085 1.817138 1.944028 0.075437 -0.349091 1.783149 -0.147917 1.724236 0.000000 47 H 6.003272 0.548948 0.996570 0.114796 1.148848 0.92013921E+01 0.92985492E+02 1.781396 1.746113 -0.724348 2.517988 0.999123 3.534192 9.842600 0.487778 1.242575 -0.718488 -0.021785 -0.002335 0.010485 0.024289 0.000863 -0.003296 -0.005012 0.005568 -0.000411 -0.006807 0.000281 0.006526 1.789817 2.034088 0.142279 -0.352643 1.698887 -0.108426 1.636475 0.000001 48 H 7.414954 1.287554 0.931737 0.123270 0.972504 0.73635817E+01 0.71698960E+02 1.700250 1.643152 -1.014996 2.392278 0.995383 3.718667 10.800492 0.457493 1.374984 -0.687658 0.021161 0.021380 0.011945 0.032367 0.001404 0.008257 0.001411 -0.003011 -0.010148 -0.010050 0.002334 0.007716 1.730937 1.864510 0.190127 0.301901 1.773273 0.251333 1.555027 0.000001 49 H 3.751663 11.388904 16.506383 0.122082 1.173977 0.89254866E+01 0.88889644E+02 1.750948 1.682310 -1.002563 2.397774 0.998410 3.382052 9.139208 0.517220 1.189080 -0.731533 -0.019946 0.016300 -0.020607 0.032988 -0.010011 0.010201 0.002699 -0.004138 0.035632 -0.019213 0.002914 0.016299 1.758007 1.788923 -0.353271 0.247433 1.828069 -0.118002 1.657028 0.000002 50 H 4.760301 9.499392 15.676525 0.068357 1.492440 0.11102944E+02 0.11877848E+03 2.163082 1.946630 -1.548763 2.122840 0.991869 4.226101 12.511548 0.447349 1.279852 -0.706103 -0.010114 -0.006720 -0.038297 0.040176 -0.008783 0.009487 -0.004680 -0.003639 0.011292 -0.012526 -0.002973 0.015499 2.278408 1.770633 0.097783 0.306411 1.971075 0.635584 3.093518 0.000001 51 H 9.336811 8.942198 0.498285 0.094371 1.216698 0.89723715E+01 0.90167946E+02 1.847082 1.723742 -1.001115 2.391368 0.998191 3.560339 9.911684 0.490786 1.241849 -0.718064 0.025968 -0.028637 0.030178 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0.101619 1.075336 0.86682579E+01 0.87539103E+02 1.780152 1.753587 -1.151471 2.315235 0.994037 3.906396 11.393747 0.455913 1.330314 -0.696342 0.016926 -0.007803 -0.012068 0.022204 0.004855 -0.005416 0.001557 0.004723 -0.003098 -0.007895 0.000079 0.007815 1.789287 1.905144 -0.077341 -0.351899 1.685806 0.106350 1.776912 0.000000 58 H 1.875475 3.510440 8.600509 0.121288 0.981771 0.76204077E+01 0.75286447E+02 1.742656 1.696392 -1.288156 2.260849 0.991826 3.948500 11.779162 0.437786 1.416138 -0.678544 -0.028499 0.009839 -0.010559 0.031946 -0.002180 0.005383 -0.000761 -0.001937 -0.012092 -0.007471 0.001376 0.006095 1.769068 1.873871 -0.179759 0.325278 1.772843 -0.195702 1.660489 0.000000 59 H 2.902133 1.453652 10.310237 0.085284 1.292347 0.10786063E+02 0.11318697E+03 1.906902 1.874989 -0.879643 2.433186 0.996995 3.757913 10.594391 0.477537 1.222266 -0.722918 0.024714 -0.010805 0.005676 0.027564 -0.001186 0.006021 -0.001556 0.002791 -0.011046 -0.007242 0.000036 0.007206 1.901853 2.122176 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0.046896 -0.012673 -0.160028 0.148387 -0.119334 0.050506 0.068828 8.743123 13.221708 0.551417 -2.641487 5.493721 -0.463200 7.513938 -0.000001 134 N 2.693933 5.756886 6.716658 -0.198807 34.066434 0.50522148E+03 0.12163329E+05 8.849109 7.336566 -0.070210 2.004033 0.998751 27.838015 77.417667 0.636796 0.399517 -1.090220 0.034503 0.082858 0.071476 0.114738 -0.019198 -0.015648 -0.027432 0.057231 -0.033602 -0.052262 0.010953 0.041309 9.674993 11.800595 -0.172356 0.587243 8.181866 3.553044 9.042518 -0.000003 135 N 7.159082 2.742384 7.994787 -0.173092 33.876287 0.50708338E+03 0.12218215E+05 8.855175 7.394275 -0.166882 1.979439 0.998820 27.511274 76.516549 0.628687 0.404337 -1.087061 -0.032588 -0.096994 0.045075 0.111811 -0.017291 0.014977 0.037656 0.053719 0.075699 -0.063041 0.018889 0.044152 9.716310 8.949823 3.327866 1.157941 10.415372 -1.715182 9.783735 -0.000002 136 N 3.600922 3.465676 4.799466 -0.026428 29.797828 0.39230146E+03 0.87794818E+04 7.894024 6.406856 0.678612 2.265742 0.999577 25.189154 65.411151 0.697519 0.392375 -1.105933 0.074566 0.015199 -0.017380 0.078059 -0.012945 0.046893 0.012678 -0.160006 0.148381 -0.119323 0.050497 0.068826 8.741144 13.218481 -0.551190 -2.640785 5.492634 0.463053 7.512315 -0.000001 137 N 1.362587 6.023114 15.978460 -0.198809 34.066516 0.50522311E+03 0.12163377E+05 8.849120 7.336576 -0.070202 2.004034 0.998751 27.838069 77.417834 0.636796 0.399517 -1.090221 0.034504 -0.082859 0.071476 0.114739 0.019200 -0.015648 0.027432 0.057229 -0.033603 -0.052262 0.010953 0.041309 9.675004 11.800571 0.172371 0.587226 8.181903 -3.553070 9.042538 -0.000003 138 N 5.827736 9.037616 17.256589 -0.173092 33.876467 0.50708633E+03 0.12218310E+05 8.855217 7.394304 -0.166899 1.979432 0.998820 27.511382 76.517042 0.628685 0.404337 -1.087060 -0.032587 0.096994 0.045073 0.111810 0.017291 0.014975 -0.037654 0.053722 0.075701 -0.063041 0.018890 0.044151 9.716361 8.949877 -3.327882 1.157943 10.415407 1.715202 9.783799 -0.000001 139 N 2.269576 8.314324 14.061267 -0.026595 29.805574 0.39242603E+03 0.87830447E+04 7.895761 6.408186 0.678161 2.265557 0.999576 25.191882 65.423017 0.697389 0.392413 -1.105897 0.074562 -0.015192 -0.017376 0.078053 0.012936 0.046896 -0.012673 -0.160028 0.148387 -0.119334 0.050506 0.068828 8.743136 13.221731 0.551418 -2.641493 5.493728 -0.463201 7.513949 -0.000001 140 N 4.268375 6.023114 11.806945 -0.198807 34.066454 0.50522164E+03 0.12163335E+05 8.849116 7.336569 -0.070212 2.004032 0.998751 27.838021 77.417716 0.636796 0.399517 -1.090220 -0.034503 -0.082859 -0.071476 0.114738 -0.019198 -0.015648 -0.027433 0.057230 -0.033601 -0.052263 0.010954 0.041309 9.675003 11.800612 -0.172360 0.587239 8.181874 3.553048 9.042524 -0.000003 141 N -0.196774 9.037616 10.528816 -0.173092 33.876406 0.50708555E+03 0.12218285E+05 8.855204 7.394297 -0.166899 1.979433 0.998820 27.511352 76.516916 0.628685 0.404337 -1.087060 0.032587 0.096994 -0.045074 0.111810 -0.017291 0.014976 0.037654 0.053721 0.075700 -0.063040 0.018890 0.044151 9.716343 8.949853 3.327873 1.157937 10.415394 -1.715200 9.783783 -0.000001 142 N 3.361386 8.314324 13.724137 -0.026427 29.797855 0.39230181E+03 0.87794920E+04 7.894030 6.406860 0.678610 2.265742 0.999577 25.189164 65.411194 0.697518 0.392375 -1.105933 -0.074567 -0.015199 0.017380 0.078060 -0.012945 0.046893 0.012679 -0.160005 0.148380 -0.119322 0.050496 0.068826 8.741151 13.218495 -0.551191 -2.640789 5.492638 0.463054 7.512321 -0.000001 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is -0.000008 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= 50912 The rms potential error without charges in kcal/mol is= 4.38926 The rms potential error with partial charges in kcal/mol is= 0.95405 The RRMSE value at monopole order= 0.21736 The rms potential error with partial charges and cloud penetration in kcal/mol is= 0.94674 The RRMSE value at monopole order with cloud penetration is= 0.21569 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.29316 The RRMSE value at dipole order= 0.06679 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.26783 The RRMSE value at dipole order with cloud penetration= 0.06102 ****************************************************** 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.