70 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 9.996200 0.000000 0.000000 }, { 2.905918 10.220935 0.000000 }, { 3.144446 0.953766 10.316648 }] Gd 8.874450 7.116345 0.378311 1.987530 Gd 7.172114 4.058356 9.938337 1.987531 Ni 12.336321 9.458388 6.397250 0.776309 Ni 3.710243 1.716313 3.919398 0.776346 H 9.979988 7.803013 7.632256 0.091412 H 7.761077 7.459776 7.125709 0.130537 H 6.937832 8.195026 5.095392 0.114078 H 12.563071 3.350251 6.399417 0.115123 H 11.074412 5.078851 6.733676 0.135731 H 10.090643 6.099247 4.891123 0.115586 H 6.066576 3.371688 2.684392 0.091412 H 8.285487 3.714925 3.190939 0.130537 H 9.108732 2.979675 5.221256 0.114079 H 3.483493 7.824450 3.917231 0.115123 H 4.972152 6.095850 3.582972 0.135731 H 5.955921 5.075454 5.425525 0.115585 C 9.649981 8.102679 6.816209 0.094414 C 8.319379 7.888072 6.518058 -0.095058 C 7.834652 8.317905 5.307915 -0.059985 C 8.691732 8.940976 4.396955 -0.058755 C 10.013395 9.135235 4.773513 0.056992 C 11.038275 9.867451 3.926516 0.544509 C 8.156589 9.311366 3.041348 0.686150 C 12.189314 3.776846 5.662808 0.101139 C 11.289121 4.804918 5.871204 -0.094648 C 10.713797 5.419734 4.771450 -0.069090 C 11.071029 5.020201 3.490122 -0.019494 C 12.006448 4.003492 3.371481 0.073994 C 2.574135 3.559546 2.051981 0.560101 C 10.406646 5.712507 2.310929 0.603148 C 6.112038 5.401589 0.628284 0.516172 C 6.396583 3.072022 3.500439 0.094415 C 7.727185 3.286629 3.798590 -0.095058 C 8.211912 2.856796 5.008733 -0.059986 C 7.354832 2.233725 5.919693 -0.058755 C 6.033169 2.039466 5.543135 0.056992 C 5.008289 1.307250 6.390132 0.544510 C 7.889975 1.863335 7.275300 0.686149 C 3.857250 7.397855 4.653840 0.101139 C 4.757443 6.369783 4.445444 -0.094647 C 5.332767 5.754967 5.545198 -0.069090 C 4.975535 6.154500 6.826526 -0.019494 C 4.040116 7.171209 6.945167 0.073994 C 13.472429 7.615155 8.264667 0.560100 C 5.639918 5.462194 8.005719 0.603148 C 9.934526 5.773112 9.688364 0.516172 N 10.478427 8.725081 5.975403 -0.225309 N 2.542592 3.376330 4.437190 -0.247447 N 5.568137 2.449620 4.341245 -0.225317 N 13.503972 7.798371 5.879458 -0.247440 O 12.141206 10.108862 4.492488 -0.558603 O 10.732835 10.204094 2.769710 -0.514148 O 8.259429 8.423750 2.163195 -0.684548 O 7.582037 10.402672 2.861322 -0.550022 O 2.245808 4.141047 1.000921 -0.517841 O 3.441962 2.628063 2.070242 -0.626329 O 9.421753 5.163271 1.765178 -0.602245 O 10.804988 6.855758 1.996271 -0.597752 O 6.700408 6.329462 1.212206 -0.579696 O 5.015437 4.875298 0.960893 -0.601973 O 3.905358 1.065839 5.824160 -0.558612 O 5.313729 0.970607 7.546938 -0.514151 O 7.787135 2.750951 8.153453 -0.684548 O 8.464527 0.772029 7.455326 -0.550016 O 13.800756 7.033654 9.315727 -0.517840 O 12.604602 8.546638 8.246406 -0.626324 O 6.624811 6.011430 8.551470 -0.602245 O 5.241576 4.318943 8.320377 -0.597752 O 9.346156 4.845239 9.104442 -0.579696 O 11.031127 6.299403 9.355755 -0.601974 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 Gd 8.874450 7.116345 0.378311 1.987530 144.867056 0.34710934E+04 0.12269091E+06 18.680768 16.292706 1.761380 2.270096 0.997670 80.222352 196.406429 0.604239 0.286782 -1.306114 -0.001664 0.047013 0.026957 0.054219 0.008231 0.019291 -0.070138 -0.112780 -0.199297 -0.099109 -0.017393 0.116502 21.134538 16.127906 0.012113 -0.427132 16.380139 4.335709 30.895570 0.002722 2 Gd 7.172114 4.058356 9.938337 1.987531 144.867075 0.34710932E+04 0.12269090E+06 18.680770 16.292705 1.761379 2.270096 0.997670 80.222332 196.406366 0.604239 0.286782 -1.306114 0.001664 -0.047013 -0.026957 0.054219 0.008231 0.019291 -0.070138 -0.112780 -0.199294 -0.099109 -0.017393 0.116502 21.134544 16.127904 0.012115 -0.427137 16.380133 4.335704 30.895594 0.002722 3 Ni 12.336321 9.458388 6.397250 0.776309 103.814570 0.20769416E+04 0.66820983E+05 16.485812 13.630054 0.717622 2.106131 0.995300 45.704334 119.417838 0.567565 0.335430 -1.213571 0.080941 0.128442 0.090657 0.176826 0.073349 0.020393 -0.008187 0.085805 0.087382 -0.101829 0.027186 0.074644 19.380580 20.782045 -8.664122 3.163907 22.693729 -1.423581 14.665966 1.758423 4 Ni 3.710243 1.716313 3.919398 0.776346 103.812195 0.20768817E+04 0.66818507E+05 16.485493 13.629797 0.717682 2.106154 0.995300 45.703945 119.415929 0.567574 0.335427 -1.213575 -0.080935 -0.128438 -0.090656 0.176820 0.073343 0.020393 -0.008187 0.085800 0.087396 -0.101824 0.027189 0.074635 19.380200 20.781620 -8.663933 3.163825 22.693284 -1.423537 14.665697 1.758442 5 H 9.979988 7.803013 7.632256 0.091412 1.061500 0.75266311E+01 0.73297159E+02 1.757107 1.631287 -1.016725 2.383639 0.997524 3.682475 10.511512 0.474382 1.325840 -0.697652 0.010345 -0.014025 0.036890 0.040800 0.005051 -0.004539 -0.007621 0.009722 0.007605 -0.010919 -0.001115 0.012034 1.810167 1.594804 -0.125369 0.355018 1.558996 -0.395930 2.276701 0.000644 6 H 7.761077 7.459776 7.125709 0.130537 0.952303 0.65092218E+01 0.61055249E+02 1.630104 1.514226 -1.013832 2.403453 0.998132 3.420023 9.543205 0.494343 1.320941 -0.699143 -0.022026 -0.011467 0.025783 0.035797 0.000051 0.003323 -0.005157 0.013104 0.014500 -0.010767 0.002044 0.008722 1.686087 1.802797 0.380389 -0.398374 1.562873 -0.365877 1.692592 0.000500 7 H 6.937832 8.195026 5.095392 0.114078 0.934446 0.66862026E+01 0.63400454E+02 1.637350 1.557115 -0.995703 2.413010 0.997457 3.529170 10.036850 0.475007 1.359857 -0.691205 -0.036015 0.001825 -0.006443 0.036633 -0.002545 0.001642 -0.003544 0.020083 0.021946 -0.014524 0.005143 0.009381 1.673091 2.270925 0.247659 0.136179 1.411247 -0.014032 1.337102 -0.000135 8 H 12.563071 3.350251 6.399417 0.115123 1.093530 0.80038468E+01 0.78183595E+02 1.733419 1.641970 -0.837556 2.495364 0.999410 3.296765 9.053614 0.496394 1.263173 -0.714892 0.018660 -0.021890 0.044531 0.053013 -0.009340 0.001376 -0.005246 0.000847 0.056507 -0.018988 -0.001113 0.020101 1.751140 1.681521 -0.266881 0.312111 1.657457 -0.310576 1.914440 0.000331 9 H 11.074412 5.078851 6.733676 0.135731 0.881341 0.61122561E+01 0.56541754E+02 1.562346 1.479480 -0.995801 2.423763 0.998250 3.345017 9.325716 0.493049 1.342914 -0.694975 -0.009142 0.010407 0.037646 0.040113 -0.010374 0.001408 -0.000489 -0.002208 0.023976 -0.014452 0.005701 0.008751 1.596664 1.369004 -0.099729 -0.220370 1.386002 0.284001 2.034986 0.000241 10 H 10.090643 6.099247 4.891123 0.115586 0.958241 0.69023485E+01 0.66289657E+02 1.690183 1.600232 -1.235483 2.298610 0.994719 3.697873 10.750898 0.458413 1.391234 -0.683988 -0.023945 0.026934 0.002091 0.036100 -0.008028 0.003595 -0.003401 -0.000525 0.007750 -0.009328 -0.000698 0.010026 1.737519 1.794410 -0.520727 -0.108732 2.006370 0.163361 1.411778 -0.000156 11 H 6.066576 3.371688 2.684392 0.091412 1.061500 0.75266325E+01 0.73297178E+02 1.757107 1.631287 -1.016726 2.383639 0.997524 3.682476 10.511516 0.474382 1.325840 -0.697652 -0.010345 0.014025 -0.036890 0.040799 0.005051 -0.004539 -0.007621 0.009722 0.007605 -0.010919 -0.001115 0.012034 1.810167 1.594804 -0.125369 0.355018 1.558996 -0.395930 2.276701 0.000644 12 H 8.285487 3.714925 3.190939 0.130537 0.952303 0.65092212E+01 0.61055244E+02 1.630104 1.514226 -1.013831 2.403453 0.998132 3.420023 9.543206 0.494343 1.320941 -0.699143 0.022026 0.011467 -0.025783 0.035797 0.000051 0.003323 -0.005157 0.013104 0.014500 -0.010766 0.002044 0.008722 1.686087 1.802797 0.380389 -0.398374 1.562873 -0.365877 1.692593 0.000500 13 H 9.108732 2.979675 5.221256 0.114079 0.934446 0.66862013E+01 0.63400446E+02 1.637351 1.557116 -0.995705 2.413009 0.997457 3.529171 10.036857 0.475007 1.359858 -0.691205 0.036015 -0.001825 0.006443 0.036633 -0.002545 0.001643 -0.003544 0.020083 0.021946 -0.014524 0.005143 0.009381 1.673092 2.270925 0.247659 0.136179 1.411247 -0.014032 1.337102 -0.000135 14 H 3.483493 7.824450 3.917231 0.115123 1.093532 0.80038640E+01 0.78183799E+02 1.733420 1.641971 -0.837557 2.495363 0.999410 3.296767 9.053619 0.496394 1.263172 -0.714892 -0.018660 0.021889 -0.044531 0.053013 -0.009340 0.001376 -0.005246 0.000847 0.056508 -0.018988 -0.001114 0.020101 1.751141 1.681522 -0.266882 0.312111 1.657459 -0.310577 1.914442 0.000331 15 H 4.972152 6.095850 3.582972 0.135731 0.881341 0.61122520E+01 0.56541700E+02 1.562345 1.479479 -0.995800 2.423763 0.998250 3.345015 9.325706 0.493050 1.342913 -0.694975 0.009142 -0.010407 -0.037646 0.040113 -0.010374 0.001408 -0.000489 -0.002208 0.023976 -0.014452 0.005701 0.008750 1.596663 1.369003 -0.099728 -0.220369 1.386001 0.284000 2.034984 0.000241 16 H 5.955921 5.075454 5.425525 0.115585 0.958241 0.69023469E+01 0.66289642E+02 1.690183 1.600232 -1.235482 2.298610 0.994719 3.697873 10.750900 0.458413 1.391235 -0.683988 0.023945 -0.026934 -0.002091 0.036100 -0.008028 0.003595 -0.003401 -0.000525 0.007749 -0.009328 -0.000698 0.010026 1.737520 1.794411 -0.520728 -0.108732 2.006370 0.163362 1.411778 -0.000156 17 C 9.649981 8.102679 6.816209 0.094414 25.009407 0.33775157E+03 0.75103493E+04 7.643812 6.311245 0.120277 2.068153 0.998538 26.094378 74.746272 0.622844 0.442246 -1.040564 0.012346 0.043580 -0.029061 0.053816 -0.018296 -0.012388 0.007552 -0.063665 0.018393 -0.041936 0.004604 0.037332 8.175369 9.866054 1.290794 0.466620 6.191835 -2.281163 8.468218 -0.002126 18 C 8.319379 7.888072 6.518058 -0.095058 28.333893 0.40718263E+03 0.94382222E+04 8.173627 6.823629 0.128368 2.042766 0.998966 28.067232 80.701166 0.616215 0.428818 -1.054087 -0.008168 0.036074 -0.002187 0.037052 -0.013333 -0.005275 0.002483 -0.020248 0.004935 -0.018244 0.000958 0.017286 8.713760 11.020636 1.742868 0.086106 6.461437 -2.468569 8.659207 0.005429 19 C 7.834652 8.317905 5.307915 -0.059985 27.966220 0.42058961E+03 0.98564933E+04 8.178195 6.991635 0.033220 2.005504 0.998576 28.553109 83.326639 0.599670 0.435843 -1.046807 0.009397 0.028987 0.012790 0.033047 -0.010792 -0.007496 0.034973 -0.018002 0.000657 -0.030807 -0.012255 0.043063 8.635826 10.203444 1.682535 -0.163486 6.702362 -2.588263 9.001673 -0.006551 20 C 8.691732 8.940976 4.396955 -0.058755 34.364231 0.48568902E+03 0.11718149E+05 9.271415 7.449341 -0.201859 1.942374 0.998197 28.240447 81.763581 0.592511 0.428458 -1.058547 -0.000980 -0.008988 0.029191 0.030559 -0.016609 -0.019105 0.042684 -0.064899 -0.049407 -0.044615 -0.024876 0.069491 10.232173 11.794750 1.196675 1.822238 7.074343 -2.326753 11.827428 0.003698 21 C 10.013395 9.135235 4.773513 0.056992 31.005756 0.44441114E+03 0.10549190E+05 8.849236 7.285647 -0.139514 1.962660 0.998983 27.889355 81.660227 0.576089 0.447902 -1.040674 -0.020674 -0.036967 0.057918 0.071753 -0.028407 -0.007551 0.031789 -0.057456 0.038839 -0.047421 -0.010038 0.057459 9.636840 12.438063 1.941661 1.035706 7.220542 -2.180825 9.251915 -0.002907 22 C 11.038275 9.867451 3.926516 0.544509 21.446689 0.27792913E+03 0.59372126E+04 7.183448 6.008769 -0.227592 1.974779 0.998638 23.620083 68.213669 0.588558 0.487156 -1.006969 0.069604 0.026809 -0.032445 0.081340 -0.048081 -0.023424 0.046585 -0.083997 -0.143300 -0.065633 -0.039812 0.105445 7.570999 8.593691 1.259966 1.082901 5.812818 -1.499842 8.306490 -0.000871 23 C 8.156589 9.311366 3.041348 0.686150 23.815629 0.23537648E+03 0.48450199E+04 7.814296 5.606656 -0.475578 1.915387 0.998475 22.114811 63.607571 0.594152 0.500813 -0.995606 -0.022087 -0.004641 -0.065577 0.069352 0.071954 -0.035522 -0.027929 0.090670 -0.151634 -0.068084 -0.053787 0.121871 9.222520 5.855530 -2.574524 1.252497 12.279549 1.820269 9.532480 0.001637 24 C 12.189314 3.776846 5.662808 0.101139 23.948355 0.32147086E+03 0.70294380E+04 7.303554 6.061842 0.235760 2.103743 0.999666 25.506011 71.412164 0.653474 0.428646 -1.053368 0.004534 -0.009250 -0.046215 0.047349 0.032647 0.006663 -0.011300 0.011111 0.038495 -0.042556 0.015445 0.027111 7.813386 7.596141 -3.157334 -0.424038 7.349027 0.589856 8.494989 -0.002833 25 C 11.289121 4.804918 5.871204 -0.094648 27.998361 0.41163108E+03 0.95429920E+04 8.065695 6.827776 0.253525 2.085330 0.998571 27.816458 79.325474 0.622083 0.424699 -1.059323 -0.006261 0.005341 -0.010282 0.013170 0.011962 0.001546 -0.008632 -0.002139 0.009640 -0.016254 0.002582 0.013672 8.613345 8.118198 -3.195913 -0.202868 8.078988 0.686526 9.642849 0.002617 26 C 10.713797 5.419734 4.771450 -0.069090 28.226533 0.42565912E+03 0.10002933E+05 8.232826 7.035119 -0.013332 1.992702 0.997717 28.597884 83.510421 0.597762 0.436026 -1.046936 0.011100 -0.009697 -0.001606 0.014826 0.023243 0.002272 -0.004381 -0.006142 -0.048307 -0.020392 -0.011172 0.031565 8.749439 7.695507 -2.973799 -0.048220 8.137319 0.584430 10.415493 -0.004519 27 C 11.071029 5.020201 3.490122 -0.019494 35.005980 0.44902415E+03 0.10576863E+05 9.297394 7.108617 0.030611 2.030129 0.998782 26.910021 75.895749 0.616151 0.422019 -1.067199 0.001934 0.000992 0.016651 0.016793 0.050833 -0.008179 0.002293 -0.011102 -0.089937 -0.041324 -0.024948 0.066272 10.635581 10.391117 -4.763073 0.963226 9.217654 -0.556403 12.297971 0.001961 28 C 12.006448 4.003492 3.371481 0.073994 33.116088 0.40239670E+03 0.92603155E+04 9.079959 6.802298 0.152438 2.072071 0.999521 26.328420 74.389345 0.617229 0.431209 -1.057106 0.002715 -0.003698 0.061614 0.061785 0.046840 0.011190 -0.009008 0.013247 -0.038309 -0.046806 -0.006986 0.053791 10.592302 10.455401 -4.907281 -1.519441 8.964078 0.675259 12.357428 -0.001050 29 C 2.574135 3.559546 2.051981 0.560101 24.087328 0.25807420E+03 0.53854433E+04 7.633959 5.673066 0.020488 2.056343 0.999526 22.735051 63.864737 0.627635 0.467652 -1.022297 0.027235 -0.021913 -0.038225 0.051798 0.085246 0.046776 0.000067 0.006920 -0.275349 -0.111095 -0.025250 0.136346 8.858669 7.553991 -2.991401 -0.883952 7.079362 -0.634129 11.942654 -0.000227 30 C 10.406646 5.712507 2.310929 0.603148 21.564401 0.26020924E+03 0.54527547E+04 7.194010 5.775555 -0.201242 1.989312 0.999202 22.665569 64.246755 0.608018 0.480724 -1.013122 -0.002646 0.002193 -0.031960 0.032144 -0.024036 -0.084263 0.067554 0.027600 0.055902 -0.090736 -0.035363 0.126099 7.912308 7.924893 0.085345 3.002378 7.753299 -1.851229 8.058733 0.000734 31 C 6.112038 5.401589 0.628284 0.516172 23.753535 0.26532011E+03 0.55449873E+04 7.415010 5.688958 0.189006 2.112456 0.999450 22.666270 62.601745 0.640692 0.457432 -1.033544 -0.075003 0.061175 0.119119 0.153484 -0.102351 0.070272 -0.086140 -0.019662 0.007892 -0.104869 -0.068758 0.173627 8.377609 9.199658 3.006544 -1.039294 7.222997 1.767020 8.710174 0.000026 32 C 6.396583 3.072022 3.500439 0.094415 25.009403 0.33775149E+03 0.75103479E+04 7.643814 6.311246 0.120271 2.068151 0.998538 26.094386 74.746329 0.622844 0.442246 -1.040564 -0.012346 -0.043580 0.029061 0.053817 -0.018296 -0.012388 0.007552 -0.063665 0.018393 -0.041936 0.004604 0.037332 8.175371 9.866056 1.290794 0.466622 6.191837 -2.281163 8.468219 -0.002122 33 C 7.727185 3.286629 3.798590 -0.095058 28.333891 0.40718255E+03 0.94382203E+04 8.173628 6.823629 0.128365 2.042766 0.998966 28.067230 80.701171 0.616215 0.428818 -1.054087 0.008168 -0.036074 0.002187 0.037052 -0.013333 -0.005275 0.002483 -0.020249 0.004936 -0.018244 0.000958 0.017286 8.713762 11.020641 1.742871 0.086106 6.461437 -2.468569 8.659206 0.005427 34 C 8.211912 2.856796 5.008733 -0.059986 27.966244 0.42059009E+03 0.98565077E+04 8.178200 6.991639 0.033218 2.005503 0.998576 28.553128 83.326714 0.599669 0.435843 -1.046807 -0.009398 -0.028987 -0.012790 0.033047 -0.010791 -0.007496 0.034973 -0.018001 0.000657 -0.030807 -0.012255 0.043062 8.635832 10.203454 1.682537 -0.163486 6.702364 -2.588263 9.001677 -0.006546 35 C 7.354832 2.233725 5.919693 -0.058755 34.364237 0.48568909E+03 0.11718151E+05 9.271415 7.449340 -0.201859 1.942374 0.998197 28.240450 81.763587 0.592512 0.428458 -1.058547 0.000980 0.008989 -0.029191 0.030559 -0.016609 -0.019105 0.042684 -0.064899 -0.049407 -0.044615 -0.024876 0.069491 10.232174 11.794752 1.196676 1.822239 7.074340 -2.326749 11.827429 0.003696 36 C 6.033169 2.039466 5.543135 0.056992 31.005731 0.44441062E+03 0.10549176E+05 8.849235 7.285646 -0.139518 1.962659 0.998983 27.889354 81.660246 0.576088 0.447902 -1.040674 0.020673 0.036968 -0.057919 0.071753 -0.028407 -0.007552 0.031789 -0.057457 0.038838 -0.047421 -0.010039 0.057460 9.636840 12.438062 1.941664 1.035702 7.220543 -2.180824 9.251914 -0.002903 37 C 5.008289 1.307250 6.390132 0.544510 21.446638 0.27792830E+03 0.59371905E+04 7.183436 6.008759 -0.227592 1.974780 0.998638 23.620057 68.213577 0.588559 0.487156 -1.006969 -0.069605 -0.026809 0.032446 0.081340 -0.048081 -0.023424 0.046585 -0.083997 -0.143300 -0.065633 -0.039812 0.105445 7.570987 8.593676 1.259965 1.082895 5.812810 -1.499840 8.306477 -0.000868 38 C 7.889975 1.863335 7.275300 0.686149 23.815666 0.23537693E+03 0.48450308E+04 7.814300 5.606659 -0.475574 1.915388 0.998475 22.114816 63.607560 0.594152 0.500813 -0.995606 0.022087 0.004642 0.065577 0.069352 0.071954 -0.035522 -0.027929 0.090670 -0.151634 -0.068084 -0.053787 0.121871 9.222525 5.855534 -2.574527 1.252497 12.279555 1.820270 9.532486 0.001636 39 C 3.857250 7.397855 4.653840 0.101139 23.948326 0.32147040E+03 0.70294238E+04 7.303543 6.061835 0.235771 2.103746 0.999667 25.505982 71.412014 0.653475 0.428646 -1.053368 -0.004533 0.009250 0.046214 0.047349 0.032647 0.006663 -0.011299 0.011110 0.038495 -0.042556 0.015445 0.027111 7.813374 7.596129 -3.157329 -0.424035 7.349016 0.589854 8.494976 -0.002837 40 C 4.757443 6.369783 4.445444 -0.094647 27.998343 0.41163085E+03 0.95429848E+04 8.065691 6.827774 0.253527 2.085331 0.998571 27.816445 79.325417 0.622083 0.424699 -1.059323 0.006261 -0.005341 0.010282 0.013170 0.011963 0.001546 -0.008632 -0.002139 0.009638 -0.016254 0.002582 0.013672 8.613339 8.118192 -3.195909 -0.202863 8.078983 0.686521 9.642842 0.002620 41 C 5.332767 5.754967 5.545198 -0.069090 28.226519 0.42565888E+03 0.10002925E+05 8.232822 7.035116 -0.013329 1.992703 0.997717 28.597874 83.510375 0.597763 0.436026 -1.046937 -0.011100 0.009697 0.001606 0.014826 0.023244 0.002272 -0.004381 -0.006142 -0.048306 -0.020392 -0.011173 0.031565 8.749435 7.695501 -2.973796 -0.048219 8.137313 0.584428 10.415490 -0.004523 42 C 4.975535 6.154500 6.826526 -0.019494 35.005990 0.44902439E+03 0.10576870E+05 9.297396 7.108620 0.030610 2.030128 0.998782 26.910027 75.895769 0.616151 0.422019 -1.067199 -0.001934 -0.000992 -0.016651 0.016792 0.050833 -0.008180 0.002294 -0.011102 -0.089937 -0.041325 -0.024947 0.066272 10.635582 10.391115 -4.763070 0.963226 9.217653 -0.556402 12.297977 0.001964 43 C 4.040116 7.171209 6.945167 0.073994 33.116064 0.40239647E+03 0.92603063E+04 9.079947 6.802291 0.152449 2.072074 0.999521 26.328399 74.389205 0.617231 0.431209 -1.057107 -0.002714 0.003698 -0.061614 0.061784 0.046839 0.011190 -0.009008 0.013246 -0.038309 -0.046805 -0.006985 0.053790 10.592288 10.455387 -4.907275 -1.519433 8.964069 0.675253 12.357407 -0.001055 44 C 13.472429 7.615155 8.264667 0.560100 24.087329 0.25807426E+03 0.53854433E+04 7.633954 5.673063 0.020495 2.056346 0.999526 22.735039 63.864645 0.627635 0.467651 -1.022297 -0.027235 0.021913 0.038225 0.051798 0.085246 0.046776 0.000067 0.006920 -0.275349 -0.111096 -0.025250 0.136345 8.858662 7.553987 -2.991401 -0.883947 7.079359 -0.634131 11.942639 -0.000225 45 C 5.639918 5.462194 8.005719 0.603148 21.564403 0.26020928E+03 0.54527557E+04 7.194010 5.775556 -0.201242 1.989312 0.999202 22.665570 64.246758 0.608018 0.480724 -1.013122 0.002645 -0.002193 0.031959 0.032144 -0.024036 -0.084263 0.067554 0.027600 0.055902 -0.090736 -0.035363 0.126099 7.912309 7.924893 0.085346 3.002378 7.753298 -1.851228 8.058735 0.000732 46 C 9.934526 5.773112 9.688364 0.516172 23.753532 0.26532007E+03 0.55449864E+04 7.415010 5.688958 0.189005 2.112456 0.999450 22.666269 62.601746 0.640692 0.457432 -1.033544 0.075003 -0.061175 -0.119119 0.153484 -0.102351 0.070272 -0.086141 -0.019662 0.007892 -0.104869 -0.068758 0.173627 8.377609 9.199657 3.006544 -1.039294 7.222996 1.767020 8.710174 0.000028 47 N 10.478427 8.725081 5.975403 -0.225309 35.086693 0.55009733E+03 0.13520907E+05 8.956584 7.633792 -0.030315 2.001679 0.999427 28.647792 80.351590 0.627289 0.397258 -1.092380 -0.130077 -0.003813 -0.020359 0.131716 -0.007475 -0.023858 -0.009499 -0.086998 0.142845 -0.072978 0.018784 0.054194 9.586343 10.490280 1.649409 0.182742 8.037284 -2.833810 10.231466 0.067137 48 N 2.542592 3.376330 4.437190 -0.247447 37.065056 0.53551571E+03 0.13016473E+05 9.186522 7.441842 0.144734 2.050272 0.999652 28.470527 78.266751 0.649778 0.387811 -1.103863 -0.087881 0.111158 0.023489 0.143635 0.047053 0.007377 -0.018815 0.016671 0.190473 -0.082060 0.015245 0.066814 10.236500 9.239376 -3.962953 -0.366065 9.031498 0.355530 12.438624 0.038918 49 N 5.568137 2.449620 4.341245 -0.225317 35.086989 0.55010322E+03 0.13521090E+05 8.956637 7.633835 -0.030314 2.001677 0.999427 28.647956 80.352211 0.627286 0.397258 -1.092380 0.130079 0.003813 0.020360 0.131718 -0.007475 -0.023858 -0.009499 -0.087000 0.142846 -0.072980 0.018785 0.054195 9.586402 10.490351 1.649422 0.182747 8.037334 -2.833826 10.231523 0.067135 50 N 13.503972 7.798371 5.879458 -0.247440 37.064656 0.53550870E+03 0.13016255E+05 9.186449 7.441788 0.144743 2.050278 0.999652 28.470327 78.265976 0.649781 0.387810 -1.103864 0.087880 -0.111156 -0.023488 0.143633 0.047052 0.007377 -0.018814 0.016668 0.190470 -0.082058 0.015245 0.066813 10.236414 9.239293 -3.962909 -0.366057 9.031422 0.355522 12.438526 0.038920 51 O 12.141206 10.108862 4.492488 -0.558603 33.342093 0.55926760E+03 0.13622526E+05 8.192335 7.347611 0.224817 2.099171 0.998356 28.566591 76.401610 0.694647 0.361996 -1.132894 -0.035783 -0.010183 -0.034292 0.050597 -0.025308 0.053764 0.028097 -0.003055 0.036261 -0.072940 0.015441 0.057499 8.557869 11.430804 0.635113 2.380937 7.061099 -0.448804 7.181703 0.054338 52 O 10.732835 10.204094 2.769710 -0.514148 27.393638 0.45242375E+03 0.10438412E+05 7.122855 6.576884 0.577881 2.234560 0.997399 27.199204 70.516935 0.740441 0.358531 -1.137009 0.015352 -0.011372 0.024321 0.030928 -0.072547 0.053101 0.028601 -0.071523 0.072941 -0.118437 0.049090 0.069347 7.184686 5.606723 -0.142479 1.136567 6.182951 -1.466740 9.764382 0.013042 53 O 8.259429 8.423750 2.163195 -0.684548 52.999717 0.68482176E+03 0.17515751E+05 11.271392 8.149343 0.116942 2.045997 0.996626 30.238943 82.391377 0.658500 0.363663 -1.133618 -0.042067 0.038990 0.089027 0.105904 0.048808 -0.051111 0.033850 0.031598 -0.187756 -0.104220 0.017740 0.086480 13.851569 6.977866 -0.885951 -0.220499 17.688136 10.092795 16.888704 0.005647 54 O 7.582037 10.402672 2.861322 -0.550022 43.118926 0.55949863E+03 0.13624918E+05 9.902243 7.387901 0.231681 2.115799 0.997179 28.121009 75.117334 0.687538 0.365826 -1.130302 0.023524 0.001058 -0.005858 0.024266 -0.000695 -0.042302 -0.000332 -0.040777 -0.293842 -0.110788 0.041413 0.069375 12.025365 8.584900 -6.241042 0.279162 20.706320 0.775660 6.784874 0.034485 55 O 2.245808 4.141047 1.000921 -0.517841 35.996448 0.51400972E+03 0.12223239E+05 8.737950 7.093948 0.200106 2.136187 0.993797 26.887541 70.382533 0.701544 0.367144 -1.132184 -0.052796 0.049452 0.026395 0.077004 0.058103 0.059525 -0.055366 -0.009521 -0.051449 -0.116344 0.049467 0.066878 9.930713 7.766199 -1.873553 0.948538 6.870867 -2.853560 15.155074 0.003294 56 O 3.441962 2.628063 2.070242 -0.626329 42.254277 0.62791888E+03 0.15734646E+05 9.685658 7.801684 0.115291 2.053674 0.997901 29.542241 79.985382 0.672432 0.363500 -1.132386 -0.018199 0.009997 0.067454 0.070577 -0.009559 0.036739 -0.009450 0.001749 -0.279599 -0.102539 0.038618 0.063922 11.021430 10.541067 -5.049719 1.018089 11.870138 -2.268321 10.653085 0.024317 57 O 9.421753 5.163271 1.765178 -0.602245 33.291212 0.53567066E+03 0.12856046E+05 8.156398 7.151845 0.457572 2.193063 0.995321 27.976449 73.301489 0.712733 0.358071 -1.140567 0.026686 -0.062460 0.012744 0.069107 0.026070 -0.013745 0.070240 0.085674 -0.017049 -0.100887 0.045165 0.055722 8.760793 11.248034 1.781157 3.119305 6.647688 -0.110119 8.386656 0.000520 58 O 10.804988 6.855758 1.996271 -0.597752 29.698093 0.51301587E+03 0.12192633E+05 7.500162 6.980673 0.648237 2.243420 0.997826 28.168438 73.693271 0.723510 0.356201 -1.140881 0.060888 -0.006359 0.029242 0.067844 0.011450 -0.087071 0.011902 -0.082556 -0.088116 -0.116644 0.057522 0.059122 7.630345 6.063653 0.696896 0.443880 10.084436 -1.084904 6.742946 0.000470 59 O 6.700408 6.329462 1.212206 -0.579696 34.198607 0.50161948E+03 0.11832691E+05 8.245708 6.871261 0.594619 2.224762 0.999323 27.782224 71.966397 0.735643 0.352963 -1.145646 -0.088054 -0.039446 0.048368 0.107930 0.000357 0.078162 -0.014580 -0.039396 -0.125514 -0.102361 0.038353 0.064008 9.119321 8.903183 3.917401 1.739878 10.013169 3.160312 8.441612 0.000058 60 O 5.015437 4.875298 0.960893 -0.601973 37.936012 0.56477863E+03 0.13717881E+05 8.878327 7.340932 0.525027 2.203157 0.998435 28.243314 74.139945 0.704761 0.357812 -1.142208 0.024755 0.106858 0.041262 0.117192 0.008851 0.026276 -0.074639 0.034231 -0.139953 -0.104290 0.041775 0.062516 9.818973 13.209099 4.122051 -1.808298 7.644547 -0.582573 8.603272 0.000077 61 O 3.905358 1.065839 5.824160 -0.558612 33.342402 0.55927431E+03 0.13622732E+05 8.192389 7.347659 0.224810 2.099166 0.998356 28.566736 76.402142 0.694644 0.361997 -1.132893 0.035782 0.010183 0.034293 0.050597 -0.025308 0.053761 0.028097 -0.003056 0.036255 -0.072938 0.015442 0.057496 8.557926 11.430882 0.635118 2.380951 7.061147 -0.448811 7.181750 0.054336 62 O 5.313729 0.970607 7.546938 -0.514151 27.393664 0.45242426E+03 0.10438427E+05 7.122861 6.576889 0.577878 2.234559 0.997399 27.199209 70.516964 0.740441 0.358531 -1.137009 -0.015353 0.011372 -0.024321 0.030928 -0.072547 0.053101 0.028601 -0.071524 0.072942 -0.118437 0.049090 0.069347 7.184692 5.606728 -0.142479 1.136569 6.182956 -1.466742 9.764393 0.013039 63 O 7.787135 2.750951 8.153453 -0.684548 52.999706 0.68482187E+03 0.17515755E+05 11.271389 8.149344 0.116940 2.045997 0.996626 30.238951 82.391402 0.658500 0.363663 -1.133618 0.042067 -0.038989 -0.089027 0.105904 0.048808 -0.051111 0.033850 0.031598 -0.187755 -0.104220 0.017740 0.086480 13.851563 6.977864 -0.885947 -0.220497 17.688117 10.092789 16.888707 0.005648 64 O 8.464527 0.772029 7.455326 -0.550016 43.118417 0.55949109E+03 0.13624686E+05 9.902158 7.387845 0.231689 2.115804 0.997179 28.120852 75.116722 0.687542 0.365825 -1.130303 -0.023523 -0.001058 0.005856 0.024265 -0.000696 -0.042303 -0.000331 -0.040775 -0.293844 -0.110789 0.041414 0.069375 12.025253 8.584829 -6.240978 0.279159 20.706113 0.775647 6.784818 0.034486 65 O 13.800756 7.033654 9.315727 -0.517840 35.996424 0.51400946E+03 0.12223231E+05 8.737945 7.093946 0.200105 2.136187 0.993797 26.887539 70.382518 0.701545 0.367144 -1.132184 0.052797 -0.049452 -0.026395 0.077005 0.058103 0.059525 -0.055366 -0.009521 -0.051449 -0.116344 0.049467 0.066878 9.930707 7.766195 -1.873550 0.948536 6.870863 -2.853556 15.155063 0.003294 66 O 12.604602 8.546638 8.246406 -0.626324 42.253844 0.62791130E+03 0.15734406E+05 9.685586 7.801632 0.115295 2.053677 0.997901 29.542088 79.984788 0.672435 0.363500 -1.132387 0.018200 -0.009997 -0.067455 0.070579 -0.009558 0.036739 -0.009452 0.001748 -0.279598 -0.102539 0.038618 0.063921 11.021342 10.540989 -5.049675 1.018082 11.870045 -2.268300 10.652992 0.024316 67 O 6.624811 6.011430 8.551470 -0.602245 33.291227 0.53567098E+03 0.12856056E+05 8.156401 7.151848 0.457571 2.193063 0.995321 27.976453 73.301513 0.712733 0.358071 -1.140567 -0.026686 0.062460 -0.012744 0.069107 0.026070 -0.013745 0.070240 0.085674 -0.017050 -0.100887 0.045165 0.055722 8.760797 11.248038 1.781157 3.119307 6.647691 -0.110119 8.386662 0.000519 68 O 5.241576 4.318943 8.320377 -0.597752 29.698058 0.51301508E+03 0.12192609E+05 7.500155 6.980666 0.648240 2.243421 0.997826 28.168423 73.693207 0.723510 0.356201 -1.140882 -0.060888 0.006359 -0.029242 0.067844 0.011450 -0.087071 0.011902 -0.082557 -0.088116 -0.116644 0.057522 0.059122 7.630338 6.063647 0.696896 0.443880 10.084425 -1.084903 6.742941 0.000471 69 O 9.346156 4.845239 9.104442 -0.579696 34.198625 0.50161982E+03 0.11832701E+05 8.245710 6.871263 0.594618 2.224762 0.999323 27.782233 71.966428 0.735643 0.352963 -1.145646 0.088054 0.039446 -0.048368 0.107930 0.000357 0.078162 -0.014580 -0.039396 -0.125514 -0.102361 0.038353 0.064008 9.119324 8.903187 3.917402 1.739878 10.013171 3.160313 8.441615 0.000057 70 O 11.031127 6.299403 9.355755 -0.601974 37.936024 0.56477887E+03 0.13717888E+05 8.878328 7.340933 0.525028 2.203157 0.998435 28.243321 74.139966 0.704761 0.357812 -1.142208 -0.024755 -0.106858 -0.041262 0.117192 0.008851 0.026277 -0.074639 0.034232 -0.139953 -0.104290 0.041774 0.062516 9.818974 13.209101 4.122051 -1.808297 7.644548 -0.582572 8.603274 0.000077 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 3.999800 The total net atomic charge of the unit cell is 0.000000 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= 22171 The rms potential error without charges in kcal/mol is= 7.16851 The rms potential error with partial charges in kcal/mol is= 1.78114 The RRMSE value at monopole order= 0.24847 The rms potential error with partial charges and cloud penetration in kcal/mol is= 1.78749 The RRMSE value at monopole order with cloud penetration is= 0.24935 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.82455 The RRMSE value at dipole order= 0.11502 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.82584 The RRMSE value at dipole order with cloud penetration= 0.11520 ****************************************************** 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.