56 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 10.522600 0.000000 0.000000 }, { -1.270956 10.981195 0.000000 }, { -4.373000 -3.578464 11.453055 }] Gd 7.471650 3.826270 3.645736 2.032941 Gd -2.593006 3.576461 7.807319 2.032941 H -3.587554 7.084483 8.053788 0.400345 H 3.895778 3.983295 8.500457 0.403361 H 8.276098 0.749816 0.534858 0.404820 H -2.584664 8.134118 3.886022 0.142869 H 4.065498 3.559754 4.095612 0.141061 H 3.935908 1.380509 1.303358 0.151507 H 8.466198 0.318248 3.399267 0.400345 H 0.982866 3.419436 2.952598 0.403361 H -3.397454 6.652915 10.918197 0.404820 H -3.059292 -0.731387 7.567033 0.142869 H 0.813146 3.842977 7.357443 0.141062 H 0.942736 6.022222 10.149697 0.151507 C -3.632213 8.487171 6.931389 0.319497 C -3.102885 7.837424 5.802118 -0.161936 C -2.939849 8.564042 4.629325 -0.222331 C -2.760455 6.381367 5.808989 0.689722 C 2.797441 3.838741 7.072261 0.319404 C 3.787073 3.760617 6.078136 -0.152947 C 3.408638 3.619355 4.751873 -0.206403 C 5.222838 3.826433 6.426309 0.679159 C 6.655151 0.109847 0.056120 0.309116 C 5.851994 0.934673 0.842945 -0.149540 C 4.466409 0.823679 0.779953 -0.209411 C 6.454609 1.959526 1.755753 0.610412 C 8.510857 -1.084440 4.521666 0.319500 C 7.981529 -0.434693 5.650937 -0.161937 C -2.704107 -1.161311 6.823730 -0.222328 C 7.639099 1.021364 5.644066 0.689722 C 2.081203 3.563990 4.380794 0.319403 C 1.091571 3.642114 5.374919 -0.152947 C 1.470006 3.783376 6.701182 -0.206405 C -0.344194 3.576298 5.026746 0.679159 C -1.776507 7.292884 11.396935 0.309116 C -0.973350 6.468058 10.610110 -0.149541 C 0.412235 6.579052 10.673102 -0.209411 C -1.575965 5.443205 9.697302 0.610412 O -2.475588 5.841012 4.723240 -0.691807 O -2.801603 5.799381 6.937115 -0.648728 O -3.827728 7.866762 8.112199 -0.495125 O 6.096486 3.833528 5.524954 -0.722976 O 5.554041 3.867794 7.654077 -0.644492 O 3.082357 3.982175 8.395089 -0.494013 O 7.700790 2.154486 1.736283 -0.654687 O 5.704385 2.620511 2.511655 -0.649558 O 8.014184 0.149639 0.041231 -0.500261 O 7.354232 1.561719 6.729815 -0.691807 O 7.680247 1.603350 4.515940 -0.648728 O 8.706372 -0.464031 3.340856 -0.495125 O -1.217842 3.569203 5.928101 -0.722976 O -0.675397 3.534937 3.798978 -0.644492 O 1.796287 3.420556 3.057966 -0.494013 O -2.822146 5.248245 9.716772 -0.654687 O -0.825741 4.782220 8.941400 -0.649558 O -3.135540 7.253092 11.411824 -0.500261 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 7.471650 3.826270 3.645736 2.032941 130.983884 0.29094029E+04 0.98677073E+05 17.559771 14.878539 1.711124 2.268268 0.998018 78.675789 190.440211 0.632915 0.285330 -1.304067 0.003795 0.017194 0.008170 0.019411 -0.045459 -0.063439 -0.177088 -0.066494 0.091359 -0.193685 -0.008593 0.202278 21.103613 18.872790 2.869679 3.056852 24.832138 6.398448 19.605909 -0.000004 2 Gd -2.593006 3.576461 7.807319 2.032941 130.983865 0.29094023E+04 0.98677051E+05 17.559769 14.878537 1.711125 2.268268 0.998018 78.675786 190.440196 0.632916 0.285330 -1.304067 -0.003795 -0.017194 -0.008170 0.019411 -0.045459 -0.063439 -0.177087 -0.066494 0.091359 -0.193685 -0.008593 0.202278 21.103610 18.872787 2.869678 3.056852 24.832135 6.398448 19.605908 -0.000004 3 H -3.587554 7.084483 8.053788 0.400345 0.416885 0.23788964E+01 0.17761868E+02 1.027014 0.982054 -1.233618 2.444929 0.999951 2.339147 6.288181 0.539593 1.520291 -0.659322 0.002997 -0.018144 0.006036 0.019355 0.002341 -0.001395 -0.009768 -0.007557 0.014560 -0.007586 -0.005779 0.013365 1.054485 0.887638 -0.124302 0.015048 1.310204 -0.060110 0.965612 -0.000001 4 H 3.895778 3.983295 8.500457 0.403361 0.455552 0.25808036E+01 0.19324229E+02 1.021929 0.971261 -1.206709 2.464821 0.999987 2.154810 5.478142 0.596775 1.370719 -0.688577 0.018671 0.003799 0.012725 0.022912 0.001911 0.011297 0.003638 0.008736 0.044659 -0.012333 -0.008521 0.020854 1.047091 1.343475 0.006717 0.072556 0.840650 0.015769 0.957148 -0.000001 5 H 8.276098 0.749816 0.534858 0.404820 0.455159 0.26184089E+01 0.19776360E+02 1.044191 0.996779 -1.205247 2.470650 0.999988 2.184168 5.669544 0.569909 1.422956 -0.678736 0.016646 0.013294 0.012056 0.024478 0.006445 0.004405 0.003693 0.028198 -0.029637 -0.013276 -0.008003 0.021279 1.067659 1.046039 0.120069 0.102665 1.067488 0.195232 1.089452 -0.000001 6 H -2.584664 8.134118 3.886022 0.142869 1.108076 0.82447442E+01 0.80637465E+02 1.704736 1.631325 -1.060620 2.397165 0.997637 3.243799 8.736061 0.517382 1.210418 -0.727025 0.016707 -0.012771 -0.029352 0.036108 -0.005640 -0.008550 -0.002498 0.000937 0.036998 -0.014159 -0.001586 0.015745 1.720680 1.460260 -0.197595 -0.232556 1.834817 0.210761 1.866962 -0.000000 7 H 4.065498 3.559754 4.095612 0.141061 1.096194 0.77405362E+01 0.75910690E+02 1.796794 1.653797 -1.356744 2.251727 0.993580 3.614578 10.354157 0.471357 1.325027 -0.697755 0.020105 -0.007931 -0.027022 0.034602 -0.001536 0.000039 0.000112 0.002160 0.029090 -0.006726 -0.002971 0.009697 1.888646 2.283206 -0.124223 -0.494937 1.417392 0.152440 1.965339 -0.000001 8 H 3.935908 1.380509 1.303358 0.151507 1.002940 0.71101974E+01 0.67783564E+02 1.660472 1.563705 -1.050351 2.410533 0.997644 3.281912 9.057783 0.498201 1.289612 -0.707475 -0.021832 0.021429 0.021454 0.037365 -0.002271 -0.002694 0.006220 0.010796 -0.007168 -0.009583 0.000834 0.008749 1.705005 1.680737 -0.226771 -0.221595 1.690473 0.424814 1.743805 -0.000001 9 H 8.466198 0.318248 3.399267 0.400345 0.416885 0.23788964E+01 0.17761868E+02 1.027015 0.982054 -1.233618 2.444929 0.999951 2.339147 6.288181 0.539593 1.520291 -0.659322 -0.002997 0.018144 -0.006036 0.019355 0.002342 -0.001395 -0.009768 -0.007557 0.014560 -0.007586 -0.005779 0.013365 1.054485 0.887638 -0.124302 0.015048 1.310204 -0.060110 0.965612 -0.000001 10 H 0.982866 3.419436 2.952598 0.403361 0.455551 0.25808026E+01 0.19324223E+02 1.021929 0.971262 -1.206709 2.464821 0.999987 2.154810 5.478145 0.596774 1.370721 -0.688577 -0.018671 -0.003799 -0.012725 0.022912 0.001911 0.011297 0.003638 0.008736 0.044659 -0.012333 -0.008521 0.020854 1.047091 1.343475 0.006717 0.072556 0.840650 0.015769 0.957148 -0.000001 11 H -3.397454 6.652915 10.918197 0.404820 0.455159 0.26184085E+01 0.19776357E+02 1.044191 0.996779 -1.205247 2.470650 0.999988 2.184168 5.669545 0.569909 1.422957 -0.678736 -0.016646 -0.013294 -0.012056 0.024478 0.006445 0.004405 0.003693 0.028198 -0.029637 -0.013276 -0.008003 0.021279 1.067660 1.046039 0.120069 0.102665 1.067488 0.195232 1.089452 -0.000001 12 H -3.059292 -0.731387 7.567033 0.142869 1.108079 0.82447676E+01 0.80637746E+02 1.704738 1.631327 -1.060622 2.397164 0.997637 3.243802 8.736070 0.517382 1.210417 -0.727025 -0.016707 0.012771 0.029352 0.036108 -0.005640 -0.008550 -0.002498 0.000937 0.036998 -0.014159 -0.001586 0.015745 1.720682 1.460261 -0.197595 -0.232557 1.834820 0.210762 1.866964 -0.000000 13 H 0.813146 3.842977 7.357443 0.141062 1.096192 0.77405221E+01 0.75910519E+02 1.796793 1.653796 -1.356743 2.251727 0.993580 3.614575 10.354147 0.471357 1.325027 -0.697755 -0.020105 0.007931 0.027022 0.034602 -0.001536 0.000039 0.000112 0.002160 0.029089 -0.006726 -0.002971 0.009697 1.888644 2.283203 -0.124223 -0.494936 1.417391 0.152440 1.965337 -0.000001 14 H 0.942736 6.022222 10.149697 0.151507 1.002940 0.71101949E+01 0.67783534E+02 1.660472 1.563705 -1.050351 2.410533 0.997644 3.281911 9.057779 0.498201 1.289612 -0.707475 0.021832 -0.021429 -0.021454 0.037365 -0.002272 -0.002694 0.006220 0.010796 -0.007168 -0.009583 0.000834 0.008749 1.705005 1.680736 -0.226771 -0.221595 1.690473 0.424814 1.743805 -0.000001 15 C -3.632213 8.487171 6.931389 0.319497 29.945731 0.33179829E+03 0.72762727E+04 8.530161 6.196743 0.032881 2.035186 0.999406 24.224843 66.819998 0.643557 0.433994 -1.055385 -0.019413 -0.030894 0.089252 0.096422 -0.002877 -0.017358 -0.025067 -0.018111 0.117911 -0.036787 -0.015718 0.052504 10.395729 5.128521 -2.352549 -0.712129 16.021094 -2.718857 10.037573 -0.000002 16 C -3.102885 7.837424 5.802118 -0.161936 42.634759 0.49047260E+03 0.11763897E+05 10.417531 7.238746 0.100894 2.012869 0.999383 28.929552 81.263586 0.637421 0.400630 -1.085500 0.017379 0.033032 -0.049877 0.062296 0.001878 0.003121 -0.023416 0.011216 0.022333 -0.026212 0.002183 0.024029 13.606265 6.257050 -3.529569 -1.002517 23.628615 -2.275157 10.933129 -0.000002 17 C -2.939849 8.564042 4.629325 -0.222331 39.561169 0.46725317E+03 0.11217172E+05 10.140269 7.264599 -0.163852 1.904731 0.999188 31.056675 91.074265 0.602383 0.423548 -1.056646 0.012801 -0.034599 0.025661 0.044939 0.001484 -0.017791 -0.002005 0.061063 0.107102 -0.048449 0.003004 0.045446 12.629551 6.069899 -2.871707 -0.525418 21.238713 -4.236367 10.580040 0.000000 18 C -2.760455 6.381367 5.808989 0.689722 21.773485 0.22930885E+03 0.46649301E+04 7.343118 5.453513 -0.202993 2.007097 0.998894 21.484697 60.391700 0.619040 0.486366 -1.008181 0.041337 -0.062980 -0.001322 0.075346 0.030469 0.002717 -0.008200 0.200527 -0.111527 -0.087638 -0.035754 0.123392 8.984611 4.660562 -2.007026 -0.371207 14.235548 -0.199794 8.057725 -0.000001 19 C 2.797441 3.838741 7.072261 0.319404 30.433457 0.33573651E+03 0.73773882E+04 8.621166 6.236642 0.037980 2.038477 0.999500 24.167963 66.523464 0.641605 0.434445 -1.056113 0.005967 0.016747 0.095510 0.097150 -0.002877 0.005918 0.014624 0.022843 0.154132 -0.040026 -0.014130 0.054156 10.477718 16.501244 0.101228 0.700688 4.502048 0.887802 10.429863 -0.000002 20 C 3.787073 3.760617 6.078136 -0.152947 41.981136 0.47234794E+03 0.11220900E+05 10.293298 7.093220 0.154631 2.037069 0.999408 28.465629 79.527929 0.645482 0.399444 -1.086511 -0.013478 -0.011057 -0.061312 0.063743 -0.003729 0.015036 0.007596 -0.029098 0.029888 -0.026980 0.007337 0.019643 13.431119 23.687645 0.369951 0.982023 5.325071 1.014276 11.280640 -0.000001 21 C 3.408638 3.619355 4.751873 -0.206403 38.819343 0.46960732E+03 0.11309298E+05 10.091393 7.339879 -0.230870 1.892932 0.998527 30.845281 91.160344 0.591195 0.430204 -1.050540 0.032485 -0.014199 0.031029 0.047113 -0.012396 -0.011377 0.008123 -0.076222 0.067557 -0.052677 0.016304 0.036373 12.238540 19.884113 0.115379 2.185188 5.350001 1.176313 11.481506 -0.000003 22 C 5.222838 3.826433 6.426309 0.679159 22.572282 0.23319581E+03 0.47675423E+04 7.534972 5.505950 -0.230217 1.995894 0.999194 21.707543 61.318771 0.614550 0.487500 -1.006841 0.061843 0.005060 0.007690 0.062525 -0.002693 -0.014105 0.012986 -0.219776 -0.085476 -0.098484 -0.026815 0.125299 9.348796 15.724968 0.357437 0.420992 4.464977 0.507512 7.856444 -0.000001 23 C 6.655151 0.109847 0.056120 0.309116 30.512232 0.34667843E+03 0.76961429E+04 8.662667 6.366261 -0.030989 2.010699 0.999522 24.671741 68.753064 0.629342 0.438403 -1.051394 0.096521 -0.007128 -0.006583 0.097008 -0.001224 -0.001635 0.018565 0.081532 -0.089572 -0.046523 -0.009235 0.055758 10.292416 11.951720 1.540458 1.755302 8.909128 4.935447 10.016400 -0.000002 24 C 5.851994 0.934673 0.842945 -0.149540 42.214334 0.48970792E+03 0.11768266E+05 10.395019 7.290342 0.035535 1.996466 0.999231 28.966264 82.065334 0.626240 0.406996 -1.078722 -0.061905 0.000675 0.009352 0.062611 0.010607 0.000786 -0.002363 0.034267 -0.015639 -0.018028 -0.004730 0.022758 13.149565 13.374656 2.495185 3.165363 12.121428 7.696946 13.952610 -0.000001 25 C 4.466409 0.823679 0.779953 -0.209411 38.124707 0.46908902E+03 0.11274575E+05 9.911683 7.303314 -0.118927 1.926340 0.999163 30.727039 90.220633 0.597648 0.426399 -1.054662 0.035186 0.023100 0.024842 0.048876 -0.016372 -0.016645 -0.012798 0.036366 -0.004744 -0.034173 0.004219 0.029954 11.794900 13.531690 2.769827 3.278879 10.311201 5.778622 11.541808 -0.000005 26 C 6.454609 1.959526 1.755753 0.610412 24.830288 0.26120206E+03 0.54717260E+04 7.906986 5.748098 -0.174154 1.988459 0.999550 22.791735 64.322561 0.616390 0.474354 -1.017815 0.006186 0.014508 0.032485 0.036111 -0.037433 -0.009199 -0.105419 0.008630 0.067820 -0.114890 0.001756 0.113133 9.729261 9.421471 1.502390 1.678500 9.056331 5.277194 10.709981 -0.000001 27 C 8.510857 -1.084440 4.521666 0.319500 29.945689 0.33179773E+03 0.72762572E+04 8.530153 6.196737 0.032882 2.035187 0.999406 24.224821 66.819922 0.643558 0.433994 -1.055385 0.019413 0.030894 -0.089252 0.096422 -0.002877 -0.017358 -0.025067 -0.018111 0.117911 -0.036787 -0.015717 0.052504 10.395719 5.128517 -2.352547 -0.712128 16.021077 -2.718854 10.037563 -0.000003 28 C 7.981529 -0.434693 5.650937 -0.161937 42.634813 0.49047328E+03 0.11763918E+05 10.417541 7.238752 0.100893 2.012868 0.999383 28.929571 81.263662 0.637421 0.400630 -1.085500 -0.017379 -0.033032 0.049877 0.062296 0.001878 0.003121 -0.023416 0.011216 0.022333 -0.026212 0.002183 0.024029 13.606279 6.257056 -3.529574 -1.002518 23.628644 -2.275160 10.933138 -0.000001 29 C -2.704107 -1.161311 6.823730 -0.222328 39.561054 0.46725162E+03 0.11217125E+05 10.140245 7.264584 -0.163849 1.904732 0.999188 31.056630 91.074067 0.602384 0.423547 -1.056647 -0.012801 0.034599 -0.025662 0.044939 0.001484 -0.017791 -0.002005 0.061062 0.107102 -0.048449 0.003003 0.045446 12.629519 6.069886 -2.871700 -0.525419 21.238653 -4.236351 10.580017 -0.000000 30 C 7.639099 1.021364 5.644066 0.689722 21.773488 0.22930889E+03 0.46649313E+04 7.343120 5.453515 -0.202993 2.007097 0.998894 21.484701 60.391721 0.619040 0.486366 -1.008181 -0.041337 0.062980 0.001322 0.075346 0.030469 0.002717 -0.008200 0.200527 -0.111527 -0.087638 -0.035754 0.123392 8.984613 4.660563 -2.007026 -0.371207 14.235551 -0.199793 8.057726 -0.000001 31 C 2.081203 3.563990 4.380794 0.319403 30.433484 0.33573683E+03 0.73773974E+04 8.621172 6.236646 0.037979 2.038476 0.999500 24.167976 66.523517 0.641605 0.434445 -1.056113 -0.005967 -0.016747 -0.095510 0.097150 -0.002877 0.005918 0.014624 0.022843 0.154132 -0.040026 -0.014130 0.054156 10.477726 16.501258 0.101228 0.700689 4.502050 0.887803 10.429870 -0.000001 32 C 1.091571 3.642114 5.374919 -0.152947 41.981126 0.47234780E+03 0.11220895E+05 10.293296 7.093219 0.154631 2.037069 0.999408 28.465625 79.527918 0.645482 0.399444 -1.086511 0.013478 0.011057 0.061312 0.063743 -0.003729 0.015036 0.007596 -0.029098 0.029888 -0.026980 0.007337 0.019643 13.431117 23.687641 0.369951 0.982021 5.325071 1.014276 11.280638 -0.000002 33 C 1.470006 3.783376 6.701182 -0.206405 38.819377 0.46960784E+03 0.11309314E+05 10.091400 7.339884 -0.230871 1.892932 0.998527 30.845296 91.160401 0.591195 0.430204 -1.050540 -0.032485 0.014199 -0.031028 0.047113 -0.012396 -0.011377 0.008123 -0.076222 0.067556 -0.052677 0.016304 0.036373 12.238548 19.884125 0.115379 2.185190 5.350004 1.176313 11.481513 -0.000003 34 C -0.344194 3.576298 5.026746 0.679159 22.572282 0.23319581E+03 0.47675423E+04 7.534972 5.505949 -0.230217 1.995894 0.999194 21.707543 61.318769 0.614550 0.487500 -1.006841 -0.061843 -0.005060 -0.007690 0.062525 -0.002693 -0.014105 0.012986 -0.219776 -0.085476 -0.098484 -0.026815 0.125299 9.348796 15.724968 0.357437 0.420991 4.464977 0.507511 7.856443 -0.000001 35 C -1.776507 7.292884 11.396935 0.309116 30.512237 0.34667847E+03 0.76961441E+04 8.662669 6.366262 -0.030989 2.010699 0.999522 24.671743 68.753078 0.629341 0.438403 -1.051394 -0.096521 0.007128 0.006583 0.097008 -0.001224 -0.001636 0.018566 0.081532 -0.089573 -0.046523 -0.009235 0.055758 10.292418 11.951723 1.540459 1.755303 8.909130 4.935449 10.016403 -0.000002 36 C -0.973350 6.468058 10.610110 -0.149541 42.214333 0.48970791E+03 0.11768266E+05 10.395019 7.290343 0.035535 1.996466 0.999231 28.966263 82.065332 0.626240 0.406996 -1.078722 0.061905 -0.000675 -0.009352 0.062611 0.010607 0.000786 -0.002363 0.034267 -0.015639 -0.018028 -0.004730 0.022758 13.149565 13.374656 2.495185 3.165363 12.121428 7.696946 13.952611 -0.000001 37 C 0.412235 6.579052 10.673102 -0.209411 38.124687 0.46908875E+03 0.11274567E+05 9.911678 7.303312 -0.118926 1.926340 0.999163 30.727030 90.220590 0.597648 0.426399 -1.054662 -0.035187 -0.023100 -0.024842 0.048876 -0.016373 -0.016645 -0.012798 0.036366 -0.004743 -0.034173 0.004220 0.029953 11.794893 13.531683 2.769825 3.278876 10.311195 5.778618 11.541802 -0.000005 38 C -1.575965 5.443205 9.697302 0.610412 24.830287 0.26120205E+03 0.54717257E+04 7.906985 5.748098 -0.174154 1.988459 0.999550 22.791735 64.322561 0.616390 0.474354 -1.017815 -0.006186 -0.014508 -0.032485 0.036111 -0.037433 -0.009199 -0.105419 0.008630 0.067820 -0.114890 0.001756 0.113133 9.729260 9.421470 1.502389 1.678500 9.056330 5.277194 10.709980 -0.000001 39 O -2.475588 5.841012 4.723240 -0.691807 38.235086 0.58597423E+03 0.14387671E+05 8.967999 7.436713 0.302887 2.108304 0.998330 29.505505 78.286715 0.704822 0.353928 -1.143477 0.070366 0.077636 0.078702 0.131044 0.016848 -0.007683 0.028833 0.120869 -0.071437 -0.069895 -0.004900 0.074795 10.394091 6.630925 -1.666583 -1.181104 14.717559 4.429813 9.833788 -0.000002 40 O -2.801603 5.799381 6.937115 -0.648728 41.498007 0.67956867E+03 0.17319928E+05 9.612177 8.161761 0.014708 2.035165 0.996423 29.308059 79.293656 0.653774 0.367592 -1.132407 0.010687 0.065616 -0.026820 0.071687 0.026916 0.003992 -0.011612 0.154282 0.061947 -0.093315 0.021858 0.071457 10.919047 6.711000 -1.151823 1.033290 13.854688 -3.711755 12.191452 -0.000003 41 O -3.827728 7.866762 8.112199 -0.495125 23.712781 0.32950885E+03 0.70449945E+04 6.522832 5.529378 0.349314 2.207075 0.998747 24.802267 62.528977 0.823333 0.347950 -1.142016 0.013925 0.056991 -0.082431 0.101176 -0.011125 0.000905 -0.098835 -0.151089 0.032491 -0.083072 -0.060992 0.144065 7.193453 4.338131 -0.702117 -0.008058 8.550879 -2.964270 8.691351 -0.000004 42 O 6.096486 3.833528 5.524954 -0.722976 50.119357 0.79453339E+03 0.21114431E+05 10.930400 8.852751 -0.090378 1.961051 0.997464 31.619975 88.137420 0.623108 0.369893 -1.127561 -0.087029 -0.013398 0.057435 0.105130 0.009364 -0.042959 0.011270 -0.158214 -0.162241 -0.097094 -0.010114 0.107208 13.049279 19.726107 -0.399749 -5.247272 8.519415 1.058241 10.902315 -0.000002 43 O 5.554041 3.867794 7.654077 -0.644492 33.421219 0.53053545E+03 0.12689035E+05 8.163916 7.062240 0.486437 2.194534 0.998219 28.202838 73.518562 0.726424 0.352535 -1.146205 -0.068093 0.032925 -0.014058 0.076931 -0.003733 0.010194 0.016609 -0.117705 0.138477 -0.082955 0.024326 0.058629 9.006789 11.115383 0.543477 2.110953 5.680762 0.750084 10.224224 -0.000002 44 O 3.082357 3.982175 8.395089 -0.494013 20.838159 0.28781174E+03 0.59358154E+04 5.865302 5.089883 0.553232 2.276955 0.999391 24.280634 59.692432 0.879824 0.337550 -1.153238 -0.033456 0.004348 -0.095971 0.101728 0.007311 0.107858 0.030855 0.138735 0.201610 -0.109985 -0.053476 0.163461 6.218043 6.849187 0.028260 1.052489 3.778017 0.644309 8.026926 -0.000003 45 O 7.700790 2.154486 1.736283 -0.654687 33.285399 0.51501426E+03 0.12248367E+05 8.147427 6.954388 0.509121 2.190094 0.997270 28.699604 75.034834 0.731336 0.352152 -1.144489 0.002702 -0.084702 -0.037475 0.092661 -0.010548 0.005443 -0.063275 0.132037 -0.046638 -0.103840 0.027481 0.076359 9.078303 11.513567 1.742960 1.579497 7.207858 1.747103 8.513483 -0.000003 46 O 5.704385 2.620511 2.511655 -0.649558 36.254412 0.52834707E+03 0.12636056E+05 8.652024 7.044662 0.509128 2.190301 0.997822 28.603330 74.800407 0.727079 0.352235 -1.145323 -0.071376 -0.096423 -0.034850 0.124926 -0.050557 -0.037265 -0.020383 0.006334 0.114739 -0.083352 0.025655 0.057697 10.002153 8.679721 -1.837974 -1.747428 9.489153 5.066166 11.837586 -0.000003 47 O 8.014184 0.149639 0.041231 -0.500261 22.073482 0.30611402E+03 0.64215525E+04 6.146376 5.280444 0.355365 2.207153 0.998663 24.696473 61.552349 0.854792 0.341577 -1.147995 -0.099321 -0.012955 0.000704 0.100165 0.074892 0.060260 0.051723 0.159585 -0.210169 -0.110666 -0.057706 0.168372 6.607067 9.447693 0.853864 0.706849 4.857541 1.141135 5.515968 -0.000004 48 O 7.354232 1.561719 6.729815 -0.691807 38.235091 0.58597432E+03 0.14387674E+05 8.968000 7.436713 0.302886 2.108303 0.998330 29.505508 78.286726 0.704822 0.353928 -1.143477 -0.070366 -0.077636 -0.078702 0.131044 0.016848 -0.007683 0.028833 0.120869 -0.071437 -0.069895 -0.004900 0.074795 10.394091 6.630926 -1.666583 -1.181104 14.717559 4.429814 9.833789 -0.000002 49 O 7.680247 1.603350 4.515940 -0.648728 41.498014 0.67956879E+03 0.17319931E+05 9.612177 8.161762 0.014708 2.035165 0.996423 29.308061 79.293664 0.653774 0.367592 -1.132407 -0.010687 -0.065616 0.026820 0.071687 0.026916 0.003992 -0.011612 0.154282 0.061948 -0.093315 0.021858 0.071457 10.919048 6.711001 -1.151823 1.033290 13.854690 -3.711756 12.191453 -0.000003 50 O 8.706372 -0.464031 3.340856 -0.495125 23.712776 0.32950875E+03 0.70449919E+04 6.522831 5.529377 0.349316 2.207075 0.998747 24.802264 62.528963 0.823334 0.347950 -1.142016 -0.013924 -0.056991 0.082430 0.101176 -0.011125 0.000905 -0.098835 -0.151089 0.032492 -0.083073 -0.060992 0.144065 7.193452 4.338130 -0.702117 -0.008059 8.550878 -2.964270 8.691349 -0.000004 51 O -1.217842 3.569203 5.928101 -0.722976 50.119353 0.79453328E+03 0.21114428E+05 10.930399 8.852750 -0.090378 1.961051 0.997464 31.619974 88.137411 0.623108 0.369893 -1.127561 0.087029 0.013398 -0.057435 0.105130 0.009364 -0.042959 0.011270 -0.158213 -0.162241 -0.097094 -0.010114 0.107208 13.049277 19.726104 -0.399749 -5.247271 8.519414 1.058241 10.902314 -0.000002 52 O -0.675397 3.534937 3.798978 -0.644492 33.421226 0.53053560E+03 0.12689040E+05 8.163918 7.062242 0.486437 2.194534 0.998219 28.202839 73.518570 0.726424 0.352535 -1.146205 0.068093 -0.032925 0.014058 0.076931 -0.003733 0.010194 0.016609 -0.117705 0.138477 -0.082955 0.024326 0.058629 9.006791 11.115387 0.543477 2.110954 5.680763 0.750084 10.224225 -0.000002 53 O 1.796287 3.420556 3.057966 -0.494013 20.838171 0.28781194E+03 0.59358209E+04 5.865305 5.089885 0.553231 2.276955 0.999391 24.280635 59.692447 0.879824 0.337550 -1.153238 0.033456 -0.004348 0.095971 0.101728 0.007311 0.107858 0.030855 0.138735 0.201610 -0.109985 -0.053476 0.163461 6.218047 6.849191 0.028260 1.052490 3.778019 0.644310 8.026930 -0.000003 54 O -2.822146 5.248245 9.716772 -0.654687 33.285411 0.51501449E+03 0.12248375E+05 8.147429 6.954391 0.509121 2.190094 0.997270 28.699606 75.034848 0.731336 0.352152 -1.144489 -0.002702 0.084702 0.037475 0.092661 -0.010548 0.005443 -0.063275 0.132037 -0.046638 -0.103840 0.027481 0.076359 9.078306 11.513570 1.742961 1.579498 7.207861 1.747104 8.513487 -0.000003 55 O -0.825741 4.782220 8.941400 -0.649558 36.254411 0.52834705E+03 0.12636055E+05 8.652024 7.044662 0.509128 2.190301 0.997822 28.603330 74.800407 0.727079 0.352235 -1.145323 0.071376 0.096423 0.034850 0.124926 -0.050557 -0.037266 -0.020383 0.006334 0.114739 -0.083352 0.025655 0.057697 10.002153 8.679721 -1.837974 -1.747428 9.489153 5.066166 11.837585 -0.000003 56 O -3.135540 7.253092 11.411824 -0.500261 22.073489 0.30611413E+03 0.64215555E+04 6.146378 5.280446 0.355365 2.207153 0.998663 24.696472 61.552354 0.854791 0.341577 -1.147995 0.099321 0.012955 -0.000704 0.100165 0.074892 0.060260 0.051723 0.159585 -0.210169 -0.110666 -0.057706 0.168372 6.607070 9.447697 0.853864 0.706849 4.857543 1.141136 5.515970 -0.000004 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is -0.000109 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= 121409 The rms potential error without charges in kcal/mol is= 9.16656 The rms potential error with partial charges in kcal/mol is= 1.92476 The RRMSE value at monopole order= 0.20998 The rms potential error with partial charges and cloud penetration in kcal/mol is= 1.91476 The RRMSE value at monopole order with cloud penetration is= 0.20889 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.53544 The RRMSE value at dipole order= 0.05841 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.53082 The RRMSE value at dipole order with cloud penetration= 0.05791 ****************************************************** 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.