178 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 13.438600 0.000000 0.000000 }, { -6.719300 11.638169 0.000000 }, { 0.000000 0.000000 14.888000 }] La 6.719300 3.879467 4.910658 1.842604 La 0.000000 7.758702 2.533342 1.842602 La 0.000000 7.758702 9.977342 1.842604 La 6.719300 3.879467 12.354658 1.842602 Cu 3.359650 5.819084 7.444000 0.761285 Cu -3.359650 5.819084 7.444000 0.761289 Cu 6.719300 0.000000 7.444000 0.761282 Cu -3.359650 5.819084 0.000000 0.761277 Cu 3.359650 5.819084 0.000000 0.761293 Cu 6.719300 0.000000 0.000000 0.761284 H 2.183772 2.858334 6.799350 0.155458 H 3.247438 2.321815 7.962102 0.133273 H 3.107676 3.881329 10.198280 0.149395 H 4.348059 3.190022 9.232049 0.156187 H 2.036620 4.114093 8.571022 0.262057 H 8.102804 8.317799 6.799350 0.155460 H 7.106332 7.664898 7.962102 0.133273 H 8.526792 7.006178 10.198280 0.149396 H 7.307911 6.277628 9.232049 0.156185 H -4.174701 7.817358 8.571022 0.262057 H 9.871324 0.462035 6.799350 0.155456 H 9.804131 1.651456 7.962102 0.133269 H 8.523432 0.750662 10.198280 0.149395 H 8.501930 2.170519 9.232049 0.156183 H 2.138081 11.344887 8.571022 0.262055 H -4.535527 8.779835 0.644650 0.155457 H -3.471862 9.316354 14.369898 0.133273 H -3.611624 7.756840 12.133720 0.149396 H -2.371241 8.448147 13.099951 0.156187 H 8.755920 7.524076 13.760978 0.262058 H 1.383504 3.320370 0.644650 0.155460 H 0.387032 3.973271 14.369898 0.133273 H 1.807492 4.631991 12.133720 0.149396 H 0.588611 5.360541 13.099951 0.156185 H 2.544599 3.820811 13.760978 0.262057 H 3.152024 11.176134 0.644650 0.155457 H 3.084831 9.986713 14.369898 0.133270 H 1.804132 10.887507 12.133720 0.149395 H 1.782630 9.467650 13.099951 0.156183 H 8.857381 0.293282 13.760978 0.262055 H 4.535527 8.779835 8.088650 0.155458 H 3.471862 9.316354 6.925898 0.133274 H 3.611624 7.756840 4.689720 0.149396 H 2.371241 8.448147 5.655951 0.156187 H 4.682680 7.524076 6.316978 0.262057 H -1.383504 3.320370 8.088650 0.155461 H -0.387032 3.973271 6.925898 0.133274 H -1.807492 4.631991 4.689720 0.149396 H -0.588611 5.360541 5.655951 0.156185 H 10.894001 3.820811 6.316978 0.262057 H -3.152024 11.176134 8.088650 0.155457 H -3.084831 9.986713 6.925898 0.133270 H -1.804132 10.887507 4.689720 0.149395 H -1.782630 9.467650 5.655951 0.156183 H 4.581219 0.293282 6.316978 0.262056 H 11.254828 2.858334 14.243350 0.155458 H 10.191162 2.321815 0.518102 0.133274 H 10.330924 3.881329 2.754280 0.149396 H 9.090541 3.190022 1.788049 0.156187 H -2.036620 4.114093 1.127022 0.262058 H 5.335796 8.317799 14.243350 0.155461 H 6.332268 7.664898 0.518102 0.133274 H 4.911808 7.006178 2.754280 0.149396 H 6.130689 6.277628 1.788049 0.156185 H 4.174701 7.817358 1.127022 0.262057 H 3.567276 0.462035 14.243350 0.155458 H 3.634469 1.651456 0.518102 0.133270 H 4.915168 0.750662 2.754280 0.149395 H 4.936670 2.170519 1.788049 0.156183 H -2.138081 11.344887 1.127022 0.262055 C 4.219048 3.141142 6.439060 0.645482 C 2.984041 2.975880 7.315963 -0.247012 C 3.739962 3.887148 9.473234 -0.255670 C 4.592642 5.105665 9.763550 0.671622 C 7.330084 6.413795 6.439060 0.645485 C 7.804467 7.565974 7.315963 -0.247007 C 8.215688 6.455692 9.473234 -0.255672 C 8.844615 5.107992 9.763550 0.671614 C 8.608767 2.083232 6.439060 0.645480 C 9.369392 1.096316 7.315963 -0.247014 C 8.202250 1.295328 9.473234 -0.255672 C 6.720644 1.424512 9.763550 0.671591 C -2.500252 8.497027 1.004940 0.645482 C -3.735259 8.662289 0.128037 -0.247012 C -2.979338 7.751021 12.858766 -0.255670 C -2.126658 6.532504 12.568450 0.671622 C 0.610784 5.224374 1.004940 0.645485 C 1.085167 4.072195 0.128037 -0.247008 C 1.496388 5.182477 12.858766 -0.255672 C 2.125315 6.530177 12.568450 0.671614 C 1.889467 9.554937 1.004940 0.645480 C 2.650092 10.541853 0.128037 -0.247014 C 1.482950 10.342841 12.858766 -0.255673 C 0.001344 10.213657 12.568450 0.671590 C 2.500252 8.497027 8.448940 0.645482 C 3.735259 8.662289 7.572037 -0.247012 C 2.979338 7.751021 5.414766 -0.255670 C 2.126658 6.532504 5.124450 0.671622 C -0.610784 5.224374 8.448940 0.645485 C -1.085167 4.072195 7.572037 -0.247008 C -1.496388 5.182477 5.414766 -0.255672 C -2.125315 6.530177 5.124450 0.671615 C -1.889467 9.554937 8.448940 0.645480 C -2.650092 10.541853 7.572037 -0.247014 C -1.482950 10.342841 5.414766 -0.255672 C -0.001344 10.213657 5.124450 0.671591 C 9.219552 3.141142 13.883060 0.645482 C 10.454559 2.975880 14.759963 -0.247013 C 9.698638 3.887148 2.029234 -0.255670 C 8.845958 5.105665 2.319550 0.671622 C 6.108516 6.413795 13.883060 0.645485 C 5.634133 7.565974 14.759963 -0.247008 C 5.222912 6.455692 2.029234 -0.255672 C 4.593985 5.107992 2.319550 0.671614 C 4.829833 2.083232 13.883060 0.645480 C 4.069208 1.096316 14.759963 -0.247015 C 5.236350 1.295328 2.029234 -0.255673 C 6.717956 1.424512 2.319550 0.671590 N 2.875860 4.061721 8.303038 -0.294911 N 8.798923 7.116740 8.303038 -0.294911 N 8.483116 0.459708 8.303038 -0.294913 N -3.843440 7.576448 14.028962 -0.294911 N 2.079623 4.521429 14.028962 -0.294910 N 1.763816 11.178461 14.028962 -0.294911 N 3.843440 7.576448 6.584962 -0.294911 N -2.079623 4.521429 6.584962 -0.294910 N -1.763816 11.178461 6.584962 -0.294913 N 10.562740 4.061721 0.859038 -0.294911 N 4.639677 7.116740 0.859038 -0.294910 N 4.955484 0.459708 0.859038 -0.294911 O 4.872836 4.215345 6.562630 -0.639028 O 4.529480 2.249658 5.638086 -0.589864 O 4.555685 6.072797 8.971509 -0.526429 O 5.318998 5.071914 10.775934 -0.615413 O 7.933478 5.310497 6.562630 -0.639031 O 6.402821 6.590695 5.638086 -0.589887 O 9.700653 4.656431 8.971509 -0.526427 O 8.452207 4.495825 10.775934 -0.615396 O 7.351586 2.112328 6.562630 -0.638994 O 9.225599 2.797816 5.638086 -0.589883 O 5.901561 0.908941 8.971509 -0.526435 O 6.386695 2.070430 10.775934 -0.615337 O -1.846464 7.422824 0.881370 -0.639027 O -2.189820 9.388511 1.805914 -0.589864 O -2.163615 5.565372 13.360491 -0.526427 O -1.400302 6.566255 11.556066 -0.615413 O 1.214178 6.327672 0.881370 -0.639032 O -0.316479 5.047474 1.805914 -0.589887 O 2.981353 6.981738 13.360491 -0.526428 O 1.732907 7.142344 11.556066 -0.615396 O 0.632286 9.525841 0.881370 -0.638993 O 2.506299 8.840353 1.805914 -0.589884 O -0.817739 10.729228 13.360491 -0.526436 O -0.332605 9.567739 11.556066 -0.615338 O 1.846464 7.422824 8.325370 -0.639028 O 2.189820 9.388511 9.249914 -0.589864 O 2.163615 5.565372 5.916491 -0.526429 O 1.400302 6.566255 4.112066 -0.615413 O -1.214178 6.327672 8.325370 -0.639031 O 0.316479 5.047474 9.249914 -0.589888 O -2.981353 6.981738 5.916491 -0.526427 O -1.732907 7.142344 4.112066 -0.615396 O -0.632286 9.525841 8.325370 -0.638994 O -2.506299 8.840353 9.249914 -0.589884 O 0.817739 10.729228 5.916491 -0.526436 O 0.332605 9.567739 4.112066 -0.615337 O 8.565764 4.215345 14.006630 -0.639027 O 8.909120 2.249658 13.082086 -0.589864 O 8.882915 6.072797 1.527509 -0.526427 O 8.119602 5.071914 3.331934 -0.615413 O 5.505122 5.310497 14.006630 -0.639032 O 7.035779 6.590695 13.082086 -0.589887 O 3.737947 4.656431 1.527509 -0.526428 O 4.986393 4.495825 3.331934 -0.615396 O 6.087014 2.112328 14.006630 -0.638993 O 4.213001 2.797816 13.082086 -0.589884 O 7.537039 0.908941 1.527509 -0.526436 O 7.051905 2.070430 3.331934 -0.615337 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 La 6.719300 3.879467 4.910658 1.842604 232.401865 0.67245332E+04 0.28563581E+06 28.899307 25.769736 1.049765 1.910504 0.999977 109.294737 311.538301 0.389374 0.370330 -1.202863 0.000001 0.000162 0.003069 0.003073 0.000039 0.000003 -0.000065 0.000152 -0.005554 -0.001853 0.000842 0.001011 32.367186 27.144416 0.000409 -0.000224 27.143516 0.000180 42.813626 0.004957 2 La 0.000000 7.758702 2.533342 1.842602 232.401969 0.67245372E+04 0.28563603E+06 28.899317 25.769745 1.049765 1.910504 0.999977 109.294788 311.538500 0.389373 0.370330 -1.202863 0.000002 -0.000162 -0.003069 0.003073 -0.000037 -0.000002 -0.000064 0.000152 -0.005554 -0.001853 0.000843 0.001010 32.367197 27.144420 -0.000408 0.000236 27.143529 0.000180 42.813643 0.004948 3 La 0.000000 7.758702 9.977342 1.842604 232.401870 0.67245334E+04 0.28563582E+06 28.899307 25.769736 1.049766 1.910504 0.999977 109.294737 311.538297 0.389374 0.370330 -1.202863 -0.000002 -0.000162 -0.003069 0.003073 0.000038 0.000003 -0.000065 0.000151 -0.005553 -0.001853 0.000843 0.001010 32.367186 27.144414 0.000409 -0.000224 27.143518 0.000181 42.813625 0.004959 4 La 6.719300 3.879467 12.354658 1.842602 232.401976 0.67245375E+04 0.28563605E+06 28.899317 25.769746 1.049765 1.910503 0.999977 109.294790 311.538506 0.389374 0.370330 -1.202863 -0.000003 0.000162 0.003068 0.003072 -0.000038 -0.000002 -0.000064 0.000151 -0.005555 -0.001853 0.000843 0.001010 32.367198 27.144422 -0.000408 0.000237 27.143528 0.000179 42.813643 0.004954 5 Cu 3.359650 5.819084 7.444000 0.761285 57.008791 0.11347048E+04 0.31491427E+05 12.533327 11.421612 1.426689 2.382906 0.995095 41.312125 101.357631 0.511910 0.431125 -1.135949 -0.000000 -0.000000 0.000000 0.000000 0.000376 0.074561 0.049545 0.043452 0.069142 -0.083906 -0.018085 0.101990 13.982313 11.671986 -4.255384 3.132784 15.881644 -3.070425 14.393309 0.741046 6 Cu -3.359650 5.819084 7.444000 0.761289 57.008525 0.11346985E+04 0.31491202E+05 12.533275 11.421574 1.426696 2.382910 0.995095 41.312009 101.357180 0.511911 0.431125 -1.135949 -0.000000 0.000000 0.000000 0.000000 0.018631 0.005632 -0.089343 -0.022367 0.069139 -0.083910 -0.018076 0.101986 13.982232 18.514399 0.304795 -4.225401 9.039094 -1.177829 14.393203 0.741047 7 Cu 6.719300 0.000000 7.444000 0.761282 57.009014 0.11347120E+04 0.31491679E+05 12.533349 11.421640 1.426705 2.382909 0.995095 41.312326 101.358259 0.511910 0.431124 -1.135949 -0.000000 0.000000 -0.000000 0.000000 -0.019004 -0.080187 0.039805 -0.021066 0.069153 -0.083903 -0.018092 0.101995 13.982304 11.144067 3.950560 1.092728 16.409563 4.248395 14.393283 0.741049 8 Cu -3.359650 5.819084 0.000000 0.761277 57.009177 0.11347144E+04 0.31491760E+05 12.533372 11.421651 1.426705 2.382909 0.995095 41.312330 101.358230 0.511910 0.431124 -1.135949 -0.000000 -0.000000 -0.000000 0.000000 -0.000378 -0.074566 0.049545 0.043452 0.069147 -0.083907 -0.018089 0.101996 13.982366 11.672015 4.255401 -3.132791 15.881727 -3.070442 14.393357 0.741045 9 Cu 3.359650 5.819084 0.000000 0.761293 57.008248 0.11346914E+04 0.31490960E+05 12.533258 11.421557 1.426662 2.382902 0.995095 41.311818 101.356714 0.511910 0.431126 -1.135948 0.000000 0.000000 0.000000 0.000000 -0.018634 -0.005634 -0.089339 -0.022368 0.069134 -0.083908 -0.018073 0.101982 13.982215 18.514389 -0.304800 4.225395 9.039076 -1.177831 14.393181 0.741044 10 Cu 6.719300 0.000000 0.000000 0.761284 57.008802 0.11347071E+04 0.31491525E+05 12.533353 11.421647 1.426662 2.382897 0.995095 41.312168 101.357971 0.511907 0.431127 -1.135947 -0.000000 0.000000 0.000000 0.000000 0.019002 0.080185 0.039799 -0.021068 0.069152 -0.083901 -0.018088 0.101989 13.982306 11.144055 -3.950539 -1.092724 16.409563 4.248398 14.393301 0.741043 11 H 2.183772 2.858334 6.799350 0.155458 1.071262 0.79459972E+01 0.76997945E+02 1.677470 1.608812 -0.861518 2.493931 0.999317 3.142977 8.423981 0.517466 1.221500 -0.725406 -0.024265 0.005255 -0.022464 0.033482 -0.001836 0.008211 0.009837 0.008184 0.018785 -0.014541 -0.000153 0.014695 1.692386 2.078090 -0.003860 0.369309 1.411630 0.061257 1.587439 0.000023 12 H 3.247438 2.321815 7.962102 0.133273 1.007305 0.76615208E+01 0.74187928E+02 1.641587 1.600142 -0.926717 2.437007 0.998233 3.409026 9.387705 0.504725 1.253237 -0.714744 0.013839 -0.001418 0.033082 0.035888 -0.005725 -0.002358 -0.003729 0.000043 0.023549 -0.010656 0.001682 0.008974 1.657125 1.417471 -0.217162 0.141935 1.893555 -0.196803 1.660350 0.001749 13 H 3.107676 3.881329 10.198280 0.149395 0.954352 0.69702632E+01 0.66219091E+02 1.627932 1.562545 -0.764426 2.537877 0.999479 3.245539 8.985634 0.490823 1.313551 -0.703177 -0.031063 0.013836 0.016038 0.037597 -0.003152 -0.003724 0.005653 0.014274 0.009548 -0.011140 0.000963 0.010178 1.662980 1.667105 -0.056990 -0.380625 1.284599 0.056196 2.037235 0.000677 14 H 4.348059 3.190022 9.232049 0.156187 0.913859 0.68407805E+01 0.65824799E+02 1.671112 1.617593 -1.349063 2.262154 0.993632 3.653032 10.776280 0.443770 1.434379 -0.675966 0.021806 -0.013214 -0.023908 0.034952 -0.004058 -0.003866 0.005321 0.020078 0.002545 -0.012837 0.000300 0.012538 1.699878 1.763732 -0.455226 -0.014175 1.843022 0.179266 1.492880 0.000178 15 H 2.036620 4.114093 8.571022 0.262057 0.623491 0.40564437E+01 0.34354620E+02 1.316032 1.262410 -0.932697 2.510012 0.999885 2.911396 8.136310 0.490885 1.473284 -0.669458 -0.027349 -0.005465 0.011700 0.030245 0.002502 0.007207 0.007617 0.004748 0.025714 -0.009853 -0.005279 0.015132 1.358819 1.765348 -0.209568 -0.105505 1.131012 0.061709 1.180099 0.000813 16 H 8.102804 8.317799 6.799350 0.155460 1.071270 0.79460737E+01 0.76998915E+02 1.677483 1.608823 -0.861512 2.493935 0.999317 3.142989 8.424041 0.517463 1.221504 -0.725405 0.016684 0.018386 -0.022464 0.033482 0.004462 0.004414 -0.012029 -0.000909 0.018788 -0.014542 -0.000152 0.014695 1.692399 1.581599 0.290521 -0.131606 1.908148 -0.350465 1.587450 0.000023 17 H 7.106332 7.664898 7.962102 0.133273 1.007310 0.76615603E+01 0.74188356E+02 1.641586 1.600141 -0.926701 2.437014 0.998233 3.409030 9.387698 0.504727 1.253230 -0.714745 -0.008147 -0.011276 0.033081 0.035888 0.002881 -0.002050 0.003906 0.009895 0.023550 -0.010656 0.001682 0.008974 1.657125 1.962600 -0.097568 -0.241406 1.348423 -0.024518 1.660351 0.001749 18 H 8.526792 7.006178 10.198280 0.149396 0.954363 0.69703683E+01 0.66220373E+02 1.627947 1.562558 -0.764438 2.537872 0.999479 3.245563 8.985735 0.490820 1.313554 -0.703176 0.027514 0.019983 0.016038 0.037598 0.007757 0.006758 0.000399 -0.001676 0.009550 -0.011140 0.000962 0.010178 1.662996 1.429592 0.194128 0.238983 1.522137 0.301538 2.037258 0.000677 19 H 7.307911 6.277628 9.232049 0.156185 0.913856 0.68407493E+01 0.65824385E+02 1.671106 1.617587 -1.349031 2.262169 0.993632 3.653017 10.776206 0.443772 1.434375 -0.675967 -0.022346 -0.012278 -0.023907 0.034952 0.010724 0.006539 0.000687 -0.003010 0.002548 -0.012837 0.000300 0.012537 1.699872 2.217429 0.193280 0.162335 1.389312 -0.077356 1.492875 0.000178 20 H -4.174701 7.817358 8.571022 0.262057 0.623505 0.40565667E+01 0.34355943E+02 1.316053 1.262429 -0.932709 2.510004 0.999885 2.911445 8.136496 0.490881 1.473285 -0.669457 0.008941 0.026416 0.011700 0.030243 0.000804 0.002993 -0.010051 -0.006707 0.025716 -0.009853 -0.005280 0.015133 1.358842 1.471112 0.379470 0.106197 1.425298 0.060517 1.180116 0.000813 21 H 9.871324 0.462035 6.799350 0.155456 1.071306 0.79464240E+01 0.77003224E+02 1.677525 1.608862 -0.861552 2.493914 0.999317 3.143053 8.424286 0.517454 1.221510 -0.725404 0.007579 -0.023642 -0.022464 0.033482 -0.002625 -0.012624 0.002192 -0.007276 0.018788 -0.014543 -0.000152 0.014695 1.692442 1.574950 -0.286670 -0.237717 1.914887 0.289218 1.587490 0.000023 22 H 9.804131 1.651456 7.962102 0.133269 1.007342 0.76619011E+01 0.74192660E+02 1.641637 1.600189 -0.926739 2.436993 0.998233 3.409118 9.388078 0.504713 1.253249 -0.714741 -0.005693 0.012694 0.033082 0.035888 0.002844 0.004408 -0.000178 -0.009939 0.023550 -0.010657 0.001683 0.008974 1.657177 1.586513 0.314746 0.099473 1.724615 0.221331 1.660401 0.001749 23 H 8.523432 0.750662 10.198280 0.149395 0.954365 0.69703917E+01 0.66220719E+02 1.627956 1.562566 -0.764449 2.537866 0.999479 3.245581 8.985823 0.490816 1.313563 -0.703175 0.003548 -0.033820 0.016038 0.037598 -0.004604 -0.003034 -0.006052 -0.012598 0.009550 -0.011140 0.000962 0.010178 1.663005 1.330888 -0.137138 0.141649 1.620856 -0.357737 2.037271 0.000677 24 H 8.501930 2.170519 9.232049 0.156183 0.913871 0.68408966E+01 0.65826176E+02 1.671124 1.617604 -1.349058 2.262154 0.993632 3.653064 10.776385 0.443770 1.434375 -0.675967 0.000540 0.025491 -0.023907 0.034952 -0.006665 -0.002675 -0.006006 -0.017071 0.002545 -0.012838 0.000300 0.012537 1.699891 1.428971 0.261949 -0.148163 2.177812 -0.101909 1.492890 0.000178 25 H 2.138081 11.344887 8.571022 0.262055 0.623502 0.40565461E+01 0.34355768E+02 1.316057 1.262433 -0.932704 2.510005 0.999885 2.911445 8.136529 0.490875 1.473301 -0.669455 0.018406 -0.020951 0.011700 0.030243 -0.003307 -0.010201 0.002434 0.001960 0.025716 -0.009853 -0.005280 0.015133 1.358846 1.108124 -0.169896 -0.000690 1.788294 -0.122228 1.180120 0.000813 26 H -4.535527 8.779835 0.644650 0.155457 1.071295 0.79463177E+01 0.77001874E+02 1.677508 1.608846 -0.861549 2.493915 0.999317 3.143035 8.424198 0.517459 1.221503 -0.725405 -0.024264 -0.005256 0.022464 0.033482 0.001838 -0.008211 0.009837 0.008185 0.018788 -0.014542 -0.000152 0.014695 1.692425 2.078142 0.003860 -0.369323 1.411658 0.061259 1.587474 0.000023 27 H -3.471862 9.316354 14.369898 0.133273 1.007326 0.76617391E+01 0.74190699E+02 1.641620 1.600173 -0.926728 2.437002 0.998233 3.409081 9.387951 0.504715 1.253250 -0.714741 0.013840 0.001418 -0.033082 0.035888 0.005726 0.002358 -0.003729 0.000042 0.023549 -0.010657 0.001683 0.008974 1.657160 1.417498 0.217169 -0.141940 1.893597 -0.196810 1.660384 0.001749 28 H -3.611624 7.756840 12.133720 0.149396 0.954355 0.69702926E+01 0.66219477E+02 1.627939 1.562550 -0.764426 2.537878 0.999479 3.245551 8.985691 0.490821 1.313555 -0.703176 -0.031063 -0.013836 -0.016038 0.037597 0.003153 0.003724 0.005653 0.014275 0.009549 -0.011140 0.000963 0.010178 1.662987 1.667111 0.056990 0.380628 1.284603 0.056196 2.037246 0.000677 29 H -2.371241 8.448147 13.099951 0.156187 0.913861 0.68408025E+01 0.65825061E+02 1.671114 1.617595 -1.349062 2.262154 0.993632 3.653040 10.776306 0.443770 1.434378 -0.675966 0.021806 0.013213 0.023908 0.034952 0.004058 0.003865 0.005321 0.020078 0.002546 -0.012838 0.000300 0.012538 1.699880 1.763734 0.455227 0.014175 1.843024 0.179267 1.492883 0.000178 30 H 8.755920 7.524076 13.760978 0.262058 0.623489 0.40564315E+01 0.34354550E+02 1.316038 1.262416 -0.932693 2.510014 0.999885 2.911404 8.136382 0.490879 1.473302 -0.669455 -0.027349 0.005464 -0.011700 0.030245 -0.002502 -0.007207 0.007617 0.004748 0.025714 -0.009853 -0.005279 0.015132 1.358826 1.765357 0.209570 0.105506 1.131017 0.061710 1.180104 0.000813 31 H 1.383504 3.320370 0.644650 0.155460 1.071243 0.79458154E+01 0.76995720E+02 1.677449 1.608793 -0.861504 2.493939 0.999317 3.142943 8.423856 0.517470 1.221499 -0.725407 0.016684 -0.018386 0.022464 0.033482 -0.004462 -0.004414 -0.012029 -0.000911 0.018786 -0.014542 -0.000153 0.014694 1.692365 1.581568 -0.290511 0.131602 1.908106 -0.350454 1.587420 0.000023 32 H 0.387032 3.973271 14.369898 0.133273 1.007302 0.76614856E+01 0.74187452E+02 1.641579 1.600134 -0.926704 2.437013 0.998233 3.409012 9.387637 0.504728 1.253231 -0.714745 -0.008147 0.011276 -0.033081 0.035887 -0.002881 0.002050 0.003906 0.009895 0.023550 -0.010656 0.001682 0.008974 1.657117 1.962590 0.097569 0.241403 1.348418 -0.024517 1.660343 0.001749 33 H 1.807492 4.631991 12.133720 0.149396 0.954357 0.69703092E+01 0.66219644E+02 1.627938 1.562550 -0.764435 2.537873 0.999479 3.245545 8.985662 0.490822 1.313552 -0.703177 0.027514 -0.019983 -0.016038 0.037598 -0.007757 -0.006758 0.000399 -0.001677 0.009549 -0.011140 0.000962 0.010178 1.662986 1.429585 -0.194126 -0.238981 1.522129 0.301536 2.037244 0.000677 34 H 0.588611 5.360541 13.099951 0.156185 0.913856 0.68407508E+01 0.65824405E+02 1.671106 1.617587 -1.349035 2.262166 0.993632 3.653017 10.776207 0.443772 1.434375 -0.675967 -0.022346 0.012278 0.023907 0.034952 -0.010724 -0.006539 0.000687 -0.003010 0.002547 -0.012838 0.000300 0.012537 1.699872 2.217429 -0.193280 -0.162335 1.389312 -0.077356 1.492875 0.000178 35 H 2.544599 3.820811 13.760978 0.262057 0.623502 0.40565317E+01 0.34355544E+02 1.316044 1.262421 -0.932709 2.510003 0.999885 2.911423 8.136400 0.490885 1.473278 -0.669459 0.008941 -0.026416 -0.011700 0.030243 -0.000804 -0.002993 -0.010051 -0.006707 0.025715 -0.009853 -0.005280 0.015133 1.358832 1.471101 -0.379465 -0.106196 1.425288 0.060516 1.180109 0.000813 36 H 3.152024 11.176134 0.644650 0.155457 1.071294 0.79463146E+01 0.77001885E+02 1.677512 1.608850 -0.861529 2.493925 0.999317 3.143034 8.424215 0.517456 1.221509 -0.725404 0.007580 0.023642 0.022464 0.033482 0.002625 0.012624 0.002192 -0.007275 0.018788 -0.014542 -0.000152 0.014694 1.692429 1.574939 0.286667 0.237714 1.914870 0.289214 1.587478 0.000023 37 H 3.084831 9.986713 14.369898 0.133270 1.007329 0.76617545E+01 0.74190724E+02 1.641607 1.600161 -0.926729 2.436998 0.998233 3.409078 9.387868 0.504724 1.253229 -0.714745 -0.005692 -0.012694 -0.033082 0.035888 -0.002844 -0.004408 -0.000177 -0.009938 0.023550 -0.010656 0.001682 0.008974 1.657146 1.586485 -0.314737 -0.099470 1.724583 0.221326 1.660371 0.001749 38 H 1.804132 10.887507 12.133720 0.149395 0.954368 0.69704208E+01 0.66221045E+02 1.627957 1.562567 -0.764452 2.537865 0.999479 3.245586 8.985832 0.490817 1.313560 -0.703175 0.003548 0.033820 -0.016038 0.037598 0.004604 0.003034 -0.006052 -0.012598 0.009550 -0.011140 0.000962 0.010178 1.663006 1.330889 0.137138 -0.141649 1.620857 -0.357737 2.037272 0.000677 39 H 1.782630 9.467650 13.099951 0.156183 0.913871 0.68408925E+01 0.65826121E+02 1.671124 1.617603 -1.349056 2.262155 0.993632 3.653060 10.776369 0.443770 1.434374 -0.675967 0.000540 -0.025491 0.023907 0.034952 0.006664 0.002675 -0.006006 -0.017070 0.002545 -0.012837 0.000300 0.012537 1.699890 1.428970 -0.261949 0.148162 2.177811 -0.101909 1.492889 0.000178 40 H 8.857381 0.293282 13.760978 0.262055 0.623508 0.40565930E+01 0.34356226E+02 1.316058 1.262434 -0.932705 2.510005 0.999885 2.911456 8.136538 0.490879 1.473287 -0.669457 0.018406 0.020951 -0.011700 0.030243 0.003306 0.010201 0.002434 0.001960 0.025716 -0.009853 -0.005280 0.015133 1.358848 1.108125 0.169897 0.000689 1.788297 -0.122228 1.180121 0.000813 41 H 4.535527 8.779835 8.088650 0.155458 1.071259 0.79459778E+01 0.76997717E+02 1.677469 1.608811 -0.861518 2.493931 0.999317 3.142974 8.423973 0.517466 1.221501 -0.725406 0.024265 -0.005255 0.022464 0.033482 -0.001836 0.008211 0.009837 0.008184 0.018785 -0.014541 -0.000153 0.014695 1.692384 2.078087 -0.003860 0.369309 1.411628 0.061257 1.587438 0.000023 42 H 3.471862 9.316354 6.925898 0.133274 1.007304 0.76615129E+01 0.74187828E+02 1.641585 1.600140 -0.926717 2.437007 0.998233 3.409024 9.387696 0.504725 1.253236 -0.714744 -0.013839 0.001418 -0.033082 0.035888 -0.005725 -0.002358 -0.003729 0.000043 0.023549 -0.010656 0.001682 0.008974 1.657124 1.417470 -0.217161 0.141935 1.893553 -0.196803 1.660348 0.001749 43 H 3.611624 7.756840 4.689720 0.149396 0.954352 0.69702641E+01 0.66219099E+02 1.627932 1.562544 -0.764426 2.537877 0.999479 3.245539 8.985633 0.490824 1.313550 -0.703177 0.031063 -0.013836 -0.016038 0.037597 -0.003152 -0.003724 0.005653 0.014274 0.009548 -0.011140 0.000963 0.010178 1.662979 1.667105 -0.056990 -0.380625 1.284599 0.056196 2.037235 0.000677 44 H 2.371241 8.448147 5.655951 0.156187 0.913859 0.68407857E+01 0.65824858E+02 1.671112 1.617593 -1.349063 2.262154 0.993632 3.653033 10.776282 0.443770 1.434378 -0.675966 -0.021806 0.013214 0.023908 0.034952 -0.004058 -0.003866 0.005321 0.020078 0.002545 -0.012837 0.000300 0.012538 1.699879 1.763732 -0.455226 -0.014175 1.843023 0.179266 1.492881 0.000178 45 H 4.682680 7.524076 6.316978 0.262057 0.623491 0.40564413E+01 0.34354596E+02 1.316031 1.262409 -0.932697 2.510012 0.999885 2.911395 8.136307 0.490885 1.473284 -0.669458 0.027349 0.005464 -0.011700 0.030245 0.002502 0.007207 0.007617 0.004748 0.025714 -0.009853 -0.005279 0.015132 1.358819 1.765347 -0.209568 -0.105505 1.131011 0.061709 1.180099 0.000813 46 H -1.383504 3.320370 8.088650 0.155461 1.071270 0.79460732E+01 0.76998916E+02 1.677483 1.608823 -0.861512 2.493936 0.999317 3.142989 8.424044 0.517462 1.221505 -0.725405 -0.016684 -0.018386 0.022464 0.033482 0.004462 0.004414 -0.012029 -0.000909 0.018788 -0.014542 -0.000152 0.014694 1.692399 1.581599 0.290521 -0.131606 1.908148 -0.350465 1.587450 0.000023 47 H -0.387032 3.973271 6.925898 0.133274 1.007309 0.76615544E+01 0.74188284E+02 1.641585 1.600141 -0.926701 2.437014 0.998233 3.409029 9.387694 0.504728 1.253230 -0.714745 0.008147 0.011276 -0.033081 0.035888 0.002881 -0.002050 0.003906 0.009895 0.023550 -0.010656 0.001682 0.008974 1.657124 1.962599 -0.097568 -0.241406 1.348422 -0.024518 1.660350 0.001749 48 H -1.807492 4.631991 4.689720 0.149396 0.954363 0.69703673E+01 0.66220360E+02 1.627947 1.562558 -0.764438 2.537872 0.999479 3.245563 8.985734 0.490820 1.313554 -0.703177 -0.027514 -0.019983 -0.016038 0.037598 0.007757 0.006758 0.000399 -0.001676 0.009550 -0.011140 0.000962 0.010178 1.662995 1.429591 0.194128 0.238983 1.522137 0.301538 2.037257 0.000677 49 H -0.588611 5.360541 5.655951 0.156185 0.913856 0.68407497E+01 0.65824387E+02 1.671106 1.617586 -1.349031 2.262169 0.993632 3.653017 10.776204 0.443773 1.434374 -0.675967 0.022346 0.012278 0.023907 0.034952 0.010724 0.006539 0.000687 -0.003010 0.002548 -0.012837 0.000300 0.012537 1.699872 2.217428 0.193280 0.162335 1.389312 -0.077356 1.492875 0.000178 50 H 10.894001 3.820811 6.316978 0.262057 0.623505 0.40565674E+01 0.34355949E+02 1.316053 1.262429 -0.932709 2.510004 0.999885 2.911445 8.136495 0.490881 1.473285 -0.669457 -0.008941 -0.026416 -0.011700 0.030243 0.000804 0.002993 -0.010051 -0.006707 0.025716 -0.009853 -0.005280 0.015133 1.358842 1.471112 0.379470 0.106197 1.425298 0.060517 1.180116 0.000813 51 H -3.152024 11.176134 8.088650 0.155457 1.071305 0.79464172E+01 0.77003142E+02 1.677524 1.608861 -0.861552 2.493914 0.999317 3.143052 8.424283 0.517454 1.221510 -0.725404 -0.007579 0.023642 0.022464 0.033482 -0.002625 -0.012624 0.002192 -0.007276 0.018788 -0.014542 -0.000152 0.014694 1.692441 1.574950 -0.286670 -0.237716 1.914885 0.289217 1.587489 0.000023 52 H -3.084831 9.986713 6.925898 0.133270 1.007342 0.76618962E+01 0.74192594E+02 1.641635 1.600188 -0.926739 2.436993 0.998233 3.409117 9.388071 0.504714 1.253247 -0.714741 0.005693 -0.012694 -0.033082 0.035888 0.002844 0.004408 -0.000178 -0.009939 0.023550 -0.010657 0.001683 0.008974 1.657175 1.586512 0.314746 0.099473 1.724614 0.221331 1.660399 0.001749 53 H -1.804132 10.887507 4.689720 0.149395 0.954365 0.69703921E+01 0.66220721E+02 1.627956 1.562566 -0.764449 2.537866 0.999479 3.245581 8.985822 0.490816 1.313563 -0.703175 -0.003548 0.033820 -0.016038 0.037598 -0.004604 -0.003034 -0.006052 -0.012598 0.009550 -0.011140 0.000962 0.010178 1.663005 1.330888 -0.137138 0.141649 1.620855 -0.357737 2.037270 0.000677 54 H -1.782630 9.467650 5.655951 0.156183 0.913871 0.68408958E+01 0.65826168E+02 1.671125 1.617604 -1.349058 2.262154 0.993632 3.653064 10.776386 0.443770 1.434375 -0.675967 -0.000540 -0.025491 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2.437002 0.998233 3.409080 9.387947 0.504715 1.253250 -0.714741 -0.013840 -0.001418 0.033082 0.035888 0.005726 0.002358 -0.003729 0.000042 0.023549 -0.010657 0.001683 0.008974 1.657158 1.417497 0.217169 -0.141940 1.893595 -0.196809 1.660383 0.001749 58 H 10.330924 3.881329 2.754280 0.149396 0.954354 0.69702882E+01 0.66219427E+02 1.627939 1.562550 -0.764426 2.537878 0.999479 3.245550 8.985689 0.490821 1.313556 -0.703176 0.031063 0.013836 0.016038 0.037597 0.003153 0.003724 0.005653 0.014275 0.009549 -0.011140 0.000963 0.010178 1.662987 1.667111 0.056990 0.380628 1.284603 0.056196 2.037245 0.000677 59 H 9.090541 3.190022 1.788049 0.156187 0.913861 0.68408025E+01 0.65825061E+02 1.671114 1.617595 -1.349062 2.262154 0.993632 3.653040 10.776306 0.443770 1.434378 -0.675966 -0.021806 -0.013213 -0.023908 0.034952 0.004058 0.003865 0.005321 0.020078 0.002546 -0.012838 0.000300 0.012538 1.699880 1.763734 0.455227 0.014175 1.843024 0.179267 1.492883 0.000178 60 H -2.036620 4.114093 1.127022 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5.861120 15.562663 0.008369 167 O 8.565764 4.215345 14.006630 -0.639027 36.936934 0.68185799E+03 0.17397718E+05 8.790074 8.142362 0.018440 2.043302 0.993658 29.141905 78.959739 0.658369 0.364618 -1.134394 0.019536 -0.004893 0.025173 0.032238 -0.034468 -0.055207 -0.028730 -0.028369 -0.021034 -0.083825 0.036491 0.047334 9.173870 9.118917 -0.812865 1.816305 10.921132 1.266911 7.481559 -0.001337 168 O 8.909120 2.249658 13.082086 -0.589864 33.472538 0.49856284E+03 0.11749600E+05 8.190636 6.874276 0.578645 2.243732 0.994871 27.434570 71.170435 0.731202 0.355439 -1.142967 -0.001541 0.001524 0.012492 0.012679 0.076176 -0.026641 0.011333 -0.081827 0.060945 -0.103286 0.026673 0.076613 9.158782 6.344722 2.424655 1.943133 12.213614 3.317146 8.918009 0.000871 169 O 8.882915 6.072797 1.527509 -0.526427 31.969171 0.50176673E+03 0.11837571E+05 7.913351 6.898970 0.592980 2.256802 0.997458 26.700696 69.179218 0.729873 0.355711 -1.143375 0.005780 -0.008313 0.008270 0.013074 0.056966 0.011106 -0.032387 0.002058 0.109877 -0.083361 0.027092 0.056268 8.588681 7.059937 1.461900 -2.386349 8.382554 -3.652502 10.323551 0.051174 170 O 8.119602 5.071914 3.331934 -0.615413 40.956200 0.58308062E+03 0.14280794E+05 9.392172 7.470303 0.307989 2.150155 0.994526 27.994471 73.877845 0.696792 0.358905 -1.140938 0.039205 0.047842 -0.038270 0.072735 0.044815 0.002525 0.023507 0.072766 0.132070 -0.082962 0.027970 0.054991 10.808973 10.759724 1.078112 -6.026118 6.103282 -1.285887 15.563911 0.008367 171 O 5.505122 5.310497 14.006630 -0.639032 36.936095 0.68183747E+03 0.17397027E+05 8.789841 8.142156 0.018632 2.043360 0.993661 29.141709 78.958291 0.658389 0.364611 -1.134402 -0.005548 0.019361 0.025186 0.032249 0.029525 0.052513 -0.033454 -0.045536 -0.021039 -0.083860 0.036509 0.047351 9.173622 9.766435 1.186795 -2.005348 10.273032 0.939407 7.481400 -0.001337 172 O 7.035779 6.590695 13.082086 -0.589887 33.473197 0.49857721E+03 0.11750021E+05 8.190706 6.874346 0.578720 2.243739 0.994876 27.435083 71.171979 0.731203 0.355436 -1.142970 -0.000548 -0.002065 0.012492 0.012674 -0.002660 0.003510 -0.028759 0.172897 0.060992 -0.103321 0.026694 0.076627 9.158857 12.846259 1.328956 -3.844321 5.712222 0.024278 8.918088 0.000871 173 O 3.737947 4.656431 1.527509 -0.526428 31.968909 0.50176205E+03 0.11837432E+05 7.913305 6.898937 0.592989 2.256807 0.997458 26.700615 69.178905 0.729875 0.355711 -1.143375 0.004312 0.009160 0.008271 0.013074 -0.029375 0.022495 0.025810 0.097636 0.109874 -0.083359 0.027091 0.056268 8.588617 9.317878 -0.158215 4.356277 6.124528 -0.240355 10.323445 0.051173 174 O 4.986393 4.495825 3.331934 -0.615396 40.954732 0.58306157E+03 0.14280208E+05 9.391958 7.470191 0.308210 2.150234 0.994531 27.994008 73.876267 0.696796 0.358906 -1.140937 -0.061032 0.010015 -0.038264 0.072728 -0.053930 -0.021614 -0.009590 0.041230 0.132087 -0.082981 0.027998 0.054984 10.808674 8.200932 -2.555206 4.126541 8.661635 -4.575542 15.563455 0.008368 175 O 6.087014 2.112328 14.006630 -0.638993 36.934185 0.68179443E+03 0.17395646E+05 8.789564 8.141929 0.018577 2.043365 0.993657 29.140718 78.954833 0.658395 0.364613 -1.134400 -0.014000 -0.014465 0.025152 0.032216 0.004960 0.002714 0.062149 0.073873 -0.021015 -0.083795 0.036479 0.047317 9.173297 11.173957 -0.374000 0.189137 8.864941 -2.206154 7.480993 -0.001337 176 O 4.213001 2.797816 13.082086 -0.589884 33.473070 0.49857342E+03 0.11749909E+05 8.190701 6.874333 0.578657 2.243728 0.994871 27.434922 71.171487 0.731202 0.355438 -1.142969 0.002088 0.000561 0.012492 0.012678 -0.073525 0.023141 0.017407 -0.091026 0.060947 -0.103292 0.026676 0.076616 9.158855 8.646576 -3.753612 1.901175 9.911883 -3.341449 8.918105 0.000871 177 O 7.537039 0.908941 1.527509 -0.526436 31.969805 0.50178179E+03 0.11838027E+05 7.913479 6.899098 0.592929 2.256780 0.997458 26.701025 69.180587 0.729862 0.355714 -1.143371 -0.010093 -0.000851 0.008271 0.013077 -0.027592 -0.033604 0.006574 -0.099689 0.109863 -0.083357 0.027091 0.056266 8.588792 6.785989 -1.303674 -1.970011 8.656748 3.892912 10.323640 0.051173 178 O 7.051905 2.070430 3.331934 -0.615337 40.952039 0.58301732E+03 0.14278848E+05 9.391588 7.469935 0.308013 2.150194 0.994527 27.992911 73.872551 0.696804 0.358908 -1.140935 0.021814 -0.057836 -0.038230 0.072680 0.009097 0.019091 -0.013863 -0.114061 0.132172 -0.083000 0.028052 0.054948 10.808214 6.333406 1.477127 1.899306 10.528579 5.861117 15.562657 0.008369 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 5.998248 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= 65162 The rms potential error without charges in kcal/mol is= 6.52491 The rms potential error with partial charges in kcal/mol is= 0.89022 The RRMSE value at monopole order= 0.13643 The rms potential error with partial charges and cloud penetration in kcal/mol is= 0.88183 The RRMSE value at monopole order with cloud penetration is= 0.13515 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.65610 The RRMSE value at dipole order= 0.10055 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.64568 The RRMSE value at dipole order with cloud penetration= 0.09896 ****************************************************** 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.