212 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 7.061400 0.000000 0.000000 }, { -3.261884 17.913441 0.000000 }, { 0.000000 0.000000 24.729000 }] La 1.534512 0.286973 9.884676 1.983045 La 2.265004 17.626468 22.249176 1.983016 La 2.265004 17.626468 14.844324 1.983040 La 1.534512 0.286973 2.479824 1.983012 Cu 3.841282 7.989216 7.806945 0.165001 Cu 0.903074 9.730581 12.184967 0.170636 Cu 4.021699 10.033677 10.377525 0.196441 Cu -0.041766 9.924225 20.171445 0.164999 Cu 2.896442 8.182860 24.549467 0.170636 Cu -0.222183 7.879764 22.742025 0.196439 Cu -0.041766 9.924225 16.922055 0.165000 Cu 2.896442 8.182860 12.544033 0.170631 Cu -0.222183 7.879764 14.351475 0.196441 Cu 3.841282 7.989216 4.557555 0.164999 Cu 0.903074 9.730581 0.179533 0.170634 Cu 4.021699 10.033677 1.986975 0.196438 Cu 3.608135 10.105689 6.182250 0.122427 Cu 0.191381 7.807752 18.546750 0.122428 H 0.638098 5.135784 8.949425 0.126535 H -0.557156 7.081183 8.627948 0.086802 H 3.268810 5.040842 7.888551 0.089378 H 4.356192 3.059616 8.281742 0.129265 H 0.311737 13.644668 9.201661 0.138404 H 0.883989 11.498638 9.787738 0.088842 H 0.047592 12.206219 13.536655 0.087773 H -0.499349 14.368371 13.059385 0.124358 H 3.674511 14.877113 9.364872 0.133647 H 4.000223 12.654055 8.964263 0.091291 H 3.564722 11.796001 12.747799 0.084011 H 3.158134 13.993980 13.242379 0.120562 H 3.161418 12.777657 21.313925 0.126534 H 4.356672 10.832258 20.992448 0.086801 H 0.530706 12.872599 20.253051 0.089376 H -0.556676 14.853825 20.646242 0.129264 H 3.487779 4.268773 21.566161 0.138400 H 2.915527 6.414803 22.152238 0.088838 H 3.751924 5.707222 1.172155 0.087772 H 4.298865 3.545070 0.694885 0.124357 H 0.125005 3.036328 21.729372 0.133642 H -0.200707 5.259386 21.328763 0.091288 H 0.234794 6.117440 0.383300 0.084010 H 0.641382 3.919461 0.877879 0.120561 H 3.161418 12.777657 15.779575 0.126536 H 4.356672 10.832258 16.101052 0.086802 H 0.530706 12.872599 16.840449 0.089380 H -0.556676 14.853825 16.447258 0.129266 H 3.487779 4.268773 15.527339 0.138403 H 2.915527 6.414803 14.941262 0.088841 H 3.751924 5.707222 11.192345 0.087773 H 4.298865 3.545070 11.669615 0.124357 H 0.125005 3.036328 15.364128 0.133646 H -0.200707 5.259386 15.764737 0.091291 H 0.234794 6.117440 11.981200 0.084011 H 0.641382 3.919461 11.486621 0.120562 H 0.638098 5.135784 3.415075 0.126535 H -0.557156 7.081183 3.736552 0.086801 H 3.268810 5.040842 4.475949 0.089376 H 4.356192 3.059616 4.082758 0.129262 H 0.311737 13.644668 3.162839 0.138400 H 0.883989 11.498638 2.576762 0.088839 H 0.047592 12.206219 23.556845 0.087772 H -0.499349 14.368371 24.034115 0.124358 H 3.674511 14.877113 2.999628 0.133644 H 4.000223 12.654055 3.400238 0.091288 H 3.564722 11.796001 24.345700 0.084010 H 3.158134 13.993980 23.851121 0.120562 H -0.651609 12.645098 6.182250 0.117658 H 0.736837 10.821510 6.182250 0.075955 H 3.869515 13.119804 6.182250 0.089913 H 2.559279 15.002507 6.182250 0.135701 H 4.451125 5.268343 18.546750 0.117658 H 3.062679 7.091931 18.546750 0.075956 H -0.069999 4.793637 18.546750 0.089914 H 1.240237 2.910934 18.546750 0.135701 C -0.120502 2.604614 8.882657 0.580031 C 6.163078 3.874677 8.647731 0.032085 C -0.268851 5.094583 8.744174 -0.149794 C -0.992391 6.264330 8.538924 0.081597 C 4.169515 5.065921 8.118531 0.073351 C 4.819839 3.863929 8.338619 -0.148646 C -0.529371 15.661721 10.687874 0.567818 C -0.143383 14.255516 11.066227 0.020822 C 0.263544 13.374175 10.089432 -0.133631 C 0.598346 12.086199 10.450475 0.083215 C 0.112077 12.503582 12.658775 0.066636 C -0.221585 13.796932 12.379337 -0.149536 C 3.088596 16.159715 11.674561 0.668537 C 3.354712 14.694396 11.362976 -0.006064 C 3.631423 14.264473 10.064703 -0.147674 C 3.839180 12.933504 9.837196 0.082915 C 3.574837 12.422971 12.060333 0.075569 C 3.334436 13.743192 12.364500 -0.147255 C 3.920018 15.308827 21.247157 0.580030 C -2.363562 14.038764 21.012231 0.032084 C 4.068367 12.818858 21.108674 -0.149795 C 4.791907 11.649111 20.903424 0.081596 C -0.369999 12.847520 20.483031 0.073350 C -1.020323 14.049512 20.703119 -0.148646 C 4.328887 2.251720 23.052374 0.567821 C 3.942899 3.657925 23.430727 0.020823 C 3.535972 4.539266 22.453932 -0.133631 C 3.201170 5.827242 22.814975 0.083213 C 3.687439 5.409859 0.294275 0.066634 C 4.021101 4.116509 0.014837 -0.149535 C 0.710920 1.753726 24.039061 0.668538 C 0.444804 3.219045 23.727476 -0.006063 C 0.168093 3.648968 22.429203 -0.147672 C -0.039664 4.979937 22.201696 0.082912 C 0.224679 5.490470 24.424833 0.075568 C 0.465080 4.170249 0.000000 -0.147253 C 3.920018 15.308827 15.846343 0.580031 C -2.363562 14.038764 16.081269 0.032086 C 4.068367 12.818858 15.984826 -0.149792 C 4.791907 11.649111 16.190076 0.081599 C -0.369999 12.847520 16.610469 0.073353 C -1.020323 14.049512 16.390381 -0.148646 C 4.328887 2.251720 14.041126 0.567818 C 3.942899 3.657925 13.662772 0.020822 C 3.535972 4.539266 14.639568 -0.133631 C 3.201170 5.827242 14.278525 0.083214 C 3.687439 5.409859 12.070225 0.066635 C 4.021101 4.116509 12.349663 -0.149536 C 0.710920 1.753726 13.054439 0.668537 C 0.444804 3.219045 13.366024 -0.006064 C 0.168093 3.648968 14.664297 -0.147673 C -0.039664 4.979937 14.891804 0.082915 C 0.224679 5.490470 12.668667 0.075569 C 0.465080 4.170249 12.364500 -0.147255 C -0.120502 2.604614 3.481843 0.580029 C 6.163078 3.874677 3.716769 0.032084 C -0.268851 5.094583 3.620326 -0.149795 C -0.992391 6.264330 3.825576 0.081595 C 4.169515 5.065921 4.245969 0.073350 C 4.819839 3.863929 4.025881 -0.148645 C -0.529371 15.661721 1.676626 0.567822 C -0.143383 14.255516 1.298272 0.020822 C 0.263544 13.374175 2.275068 -0.133631 C 0.598346 12.086199 1.914025 0.083213 C 0.112077 12.503582 24.434725 0.066633 C -0.221585 13.796932 -0.014837 -0.149535 C 3.088596 16.159715 0.689939 0.668538 C 3.354712 14.694396 1.001525 -0.006063 C 3.631423 14.264473 2.299797 -0.147672 C 3.839180 12.933504 2.527304 0.082913 C 3.574837 12.422971 0.304167 0.075568 C 3.334436 13.743192 0.000000 -0.147254 C -0.138050 15.246130 6.182250 0.557983 C 0.791199 14.044138 6.182250 0.048066 C 0.269994 12.768701 6.182250 -0.171319 C 1.112208 11.672398 6.182250 0.057399 C 2.945031 13.015906 6.182250 0.065208 C 2.160766 14.162366 6.182250 -0.143949 C 3.937566 2.667311 18.546750 0.557985 C 3.008317 3.869303 18.546750 0.048066 C 3.529522 5.144740 18.546750 -0.171319 C 2.687308 6.241043 18.546750 0.057399 C 0.854485 4.897535 18.546750 0.065207 C 1.638750 3.751075 18.546750 -0.143948 I -1.654843 9.977966 8.157850 -0.247428 I 1.919730 8.438306 10.140126 -0.269980 I 5.454359 7.935475 20.522350 -0.247422 I 1.879786 9.475135 22.504626 -0.269981 I 5.454359 7.935475 16.571150 -0.247428 I 1.879786 9.475135 14.588874 -0.269984 I -1.654843 9.977966 4.206650 -0.247424 I 1.919730 8.438306 2.224374 -0.269980 I 1.879250 7.888900 6.182250 -0.249522 I 1.920266 10.024541 18.546750 -0.249525 I -1.630942 8.956720 12.364500 -0.338588 I -1.630942 8.956720 0.000000 -0.338588 N 4.760804 6.258956 8.213243 -0.154803 N 0.528180 11.645528 11.716600 -0.158774 N 3.823137 12.005588 10.811272 -0.167926 N -0.961288 11.654485 20.577743 -0.154803 N 3.271336 6.267913 24.081100 -0.158772 N -0.023621 5.907853 23.175772 -0.167925 N -0.961288 11.654485 16.515757 -0.154802 N 3.271336 6.267913 13.012400 -0.158771 N -0.023621 5.907853 13.917728 -0.167926 N 4.760804 6.258956 4.151257 -0.154803 N 0.528180 11.645528 0.647900 -0.158771 N 3.823137 12.005588 1.553228 -0.167926 N 2.457713 11.787044 6.182250 -0.170247 N 1.341803 6.126397 18.546750 -0.170247 O 1.142499 2.679851 8.919008 -0.656345 O 6.333569 1.519060 9.044879 -0.596846 O -0.518610 15.978789 9.491732 -0.583288 O -0.899403 16.460661 11.603589 -0.626595 O 3.375539 16.999856 10.791241 -0.614707 O 2.571719 16.396173 12.790828 -0.629782 O 2.657017 15.233590 21.283508 -0.656349 O -2.534053 16.394381 21.409379 -0.596846 O 4.318126 1.934652 21.856232 -0.583293 O 4.698919 1.452780 23.968089 -0.626595 O 0.423977 0.913585 23.155741 -0.614707 O 1.227797 1.517268 0.426328 -0.629780 O 2.657017 15.233590 15.809992 -0.656345 O -2.534053 16.394381 15.684121 -0.596843 O 4.318126 1.934652 15.237268 -0.583289 O 4.698919 1.452780 13.125411 -0.626596 O 0.423977 0.913585 13.937759 -0.614708 O 1.227797 1.517268 11.938172 -0.629782 O 1.142499 2.679851 3.445492 -0.656349 O 6.333569 1.519060 3.319621 -0.596847 O -0.518610 15.978789 2.872768 -0.583292 O -0.899403 16.460661 0.760911 -0.626595 O 3.375539 16.999856 1.573259 -0.614705 O 2.571719 16.396173 24.302672 -0.629781 O 0.409085 16.390799 6.182250 -0.676606 O -1.375613 15.054456 6.182250 -0.638998 O 3.390431 1.522642 18.546750 -0.676608 O 5.175129 2.858985 18.546750 -0.638998 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 1.534512 0.286973 9.884676 1.983045 170.471584 0.47242050E+04 0.18277249E+06 21.939731 19.982081 1.856382 2.187365 0.999411 99.161951 265.260312 0.499505 0.316945 -1.257049 0.014783 0.010514 0.001543 0.018206 0.200318 0.017745 0.141617 0.337494 0.105329 -0.321662 0.049935 0.271727 23.690525 18.279514 -6.172114 -0.532815 35.461215 -1.257167 17.330848 0.000028 2 La 2.265004 17.626468 22.249176 1.983016 170.475198 0.47243345E+04 0.18277885E+06 21.940116 19.982426 1.856276 2.187335 0.999411 99.162406 265.262974 0.499498 0.316947 -1.257047 -0.014785 -0.010515 0.001537 0.018207 0.200319 -0.017745 -0.141615 0.337501 0.105363 -0.321667 0.049943 0.271724 23.690947 18.279808 -6.172230 0.532824 35.461893 1.257187 17.331139 0.000068 3 La 2.265004 17.626468 14.844324 1.983040 170.472966 0.47242531E+04 0.18277485E+06 21.939871 19.982204 1.856352 2.187356 0.999411 99.162150 265.261346 0.499503 0.316946 -1.257049 -0.014783 -0.010515 -0.001542 0.018207 0.200318 0.017746 0.141617 0.337496 0.105323 -0.321662 0.049934 0.271728 23.690685 18.279625 -6.172167 -0.532819 35.461481 -1.257173 17.330950 0.000078 4 La 1.534512 0.286973 2.479824 1.983012 170.475635 0.47243514E+04 0.18277968E+06 21.940165 19.982473 1.856261 2.187330 0.999411 99.162460 265.263330 0.499497 0.316948 -1.257046 0.014786 0.010515 -0.001535 0.018208 0.200318 -0.017743 -0.141615 0.337502 0.105369 -0.321668 0.049946 0.271723 23.690997 18.279847 -6.172237 0.532824 35.461970 1.257193 17.331173 0.000100 5 Cu 3.841282 7.989216 7.806945 0.165001 110.436820 0.26138397E+04 0.91526967E+05 21.430593 19.013002 0.397469 1.861538 0.999529 62.055559 184.878313 0.337274 0.518625 -1.059094 -0.030399 0.011491 0.043499 0.054298 0.008661 -0.041169 0.027329 0.120014 0.010452 -0.075803 -0.004727 0.080530 23.785882 19.502976 -4.219090 3.898266 25.721422 -3.776083 26.133246 0.000001 6 Cu 0.903074 9.730581 12.184967 0.170636 91.065647 0.20108039E+04 0.66438733E+05 20.169308 17.646151 0.413361 1.872145 0.998961 61.544174 182.527310 0.319222 0.580713 -1.021877 -0.054639 -0.004801 -0.013830 0.056566 0.022939 -0.004568 0.038099 0.061953 0.207907 -0.082553 0.003211 0.079342 22.907459 23.913109 -4.814574 0.847803 27.127978 -5.346641 17.681291 -0.000003 7 Cu 4.021699 10.033677 10.377525 0.196441 97.724537 0.24989599E+04 0.86469550E+05 19.961964 18.717876 0.465091 1.889700 0.999171 60.712304 179.417077 0.336680 0.525757 -1.056180 0.016004 -0.035603 0.002843 0.039137 -0.001292 0.026739 -0.019895 0.064376 0.031952 -0.045656 -0.003063 0.048718 21.346694 18.655352 0.281423 -0.913837 25.174213 0.935603 20.210516 0.000016 8 Cu -0.041766 9.924225 20.171445 0.164999 110.435965 0.26138159E+04 0.91525997E+05 21.430597 19.013009 0.397428 1.861528 0.999529 62.055200 184.877602 0.337271 0.518630 -1.059090 0.030399 -0.011489 0.043499 0.054298 0.008663 0.041171 -0.027329 0.120015 0.010458 -0.075804 -0.004727 0.080531 23.785886 19.502979 -4.219085 -3.898266 25.721418 3.776077 26.133259 -0.000010 9 Cu 2.896442 8.182860 24.549467 0.170636 91.064873 0.20107841E+04 0.66437969E+05 20.169273 17.646127 0.413328 1.872137 0.998961 61.543908 182.526817 0.319220 0.580717 -1.021875 0.054638 0.004800 -0.013831 0.056565 0.022941 0.004568 -0.038100 0.061956 0.207908 -0.082556 0.003213 0.079343 22.907410 23.913062 -4.814555 -0.847798 27.127903 5.346628 17.681266 -0.000038 10 Cu -0.222183 7.879764 22.742025 0.196439 97.724798 0.24989681E+04 0.86469883E+05 19.961961 18.717874 0.465101 1.889703 0.999171 60.712369 179.417170 0.336681 0.525755 -1.056181 -0.016004 0.035603 0.002843 0.039138 -0.001291 -0.026738 0.019894 0.064377 0.031950 -0.045655 -0.003062 0.048717 21.346687 18.655346 0.281423 0.913833 25.174198 -0.935596 20.210517 -0.000002 11 Cu -0.041766 9.924225 16.922055 0.165000 110.436702 0.26138363E+04 0.91526831E+05 21.430603 19.013010 0.397462 1.861537 0.999529 62.055524 184.878298 0.337273 0.518626 -1.059093 0.030399 -0.011491 -0.043498 0.054298 0.008661 -0.041170 0.027329 0.120013 0.010454 -0.075803 -0.004728 0.080530 23.785895 19.502985 -4.219092 3.898267 25.721442 -3.776084 26.133259 -0.000000 12 Cu 2.896442 8.182860 12.544033 0.170631 91.064310 0.20107689E+04 0.66437394E+05 20.169267 17.646121 0.413299 1.872129 0.998961 61.543814 182.526934 0.319218 0.580721 -1.021872 0.054638 0.004799 0.013831 0.056565 0.022945 -0.004569 0.038100 0.061955 0.207913 -0.082559 0.003214 0.079344 22.907409 23.913067 -4.814561 0.847799 27.127905 -5.346622 17.681254 -0.000017 13 Cu -0.222183 7.879764 14.351475 0.196441 97.724836 0.24989685E+04 0.86469907E+05 19.961974 18.717883 0.465103 1.889703 0.999171 60.712430 179.417383 0.336681 0.525756 -1.056181 -0.016005 0.035604 -0.002842 0.039139 -0.001292 0.026740 -0.019894 0.064376 0.031945 -0.045654 -0.003065 0.048718 21.346707 18.655356 0.281426 -0.913835 25.174241 0.935596 20.210523 0.000015 14 Cu 3.841282 7.989216 4.557555 0.164999 110.435880 0.26138139E+04 0.91525920E+05 21.430601 19.013014 0.397425 1.861527 0.999529 62.055197 184.877641 0.337270 0.518631 -1.059090 -0.030399 0.011488 -0.043499 0.054297 0.008664 0.041171 -0.027329 0.120016 0.010456 -0.075805 -0.004727 0.080532 23.785888 19.502984 -4.219081 -3.898267 25.721411 3.776075 26.133270 -0.000011 15 Cu 0.903074 9.730581 0.179533 0.170634 91.064489 0.20107744E+04 0.66437595E+05 20.169260 17.646119 0.413311 1.872132 0.998961 61.543817 182.526745 0.319219 0.580719 -1.021873 -0.054637 -0.004799 0.013831 0.056565 0.022942 0.004569 -0.038100 0.061955 0.207910 -0.082557 0.003213 0.079343 22.907393 23.913049 -4.814550 -0.847798 27.127878 5.346620 17.681253 -0.000042 16 Cu 4.021699 10.033677 1.986975 0.196438 97.725603 0.24989927E+04 0.86470900E+05 19.962003 18.717909 0.465132 1.889709 0.999171 60.712773 179.418226 0.336682 0.525752 -1.056183 0.016006 -0.035604 -0.002843 0.039140 -0.001290 -0.026737 0.019893 0.064371 0.031944 -0.045651 -0.003063 0.048714 21.346735 18.655384 0.281424 0.913839 25.174257 -0.935600 20.210563 -0.000005 17 Cu 3.608135 10.105689 6.182250 0.122427 115.821041 0.27304027E+04 0.96533561E+05 21.849729 19.197471 0.475552 1.874411 0.999492 63.055762 187.977773 0.342264 0.506166 -1.066916 0.001058 0.015923 -0.000002 0.015958 0.066484 0.000003 0.000001 0.146318 -0.078875 -0.085709 -0.026292 0.112001 24.468925 20.786096 -5.956532 0.000001 26.078518 -0.000000 26.542159 0.000020 18 Cu 0.191381 7.807752 18.546750 0.122428 115.820774 0.27303950E+04 0.96533226E+05 21.849701 19.197448 0.475547 1.874411 0.999492 63.055619 187.977317 0.342265 0.506166 -1.066916 -0.001058 -0.015921 0.000002 0.015957 0.066484 0.000002 0.000001 0.146319 -0.078871 -0.085710 -0.026290 0.112001 24.468892 20.786067 -5.956526 0.000001 26.078500 -0.000001 26.542110 0.000016 19 H 0.638098 5.135784 8.949425 0.126535 0.990450 0.71297818E+01 0.69019617E+02 1.728687 1.628319 -1.233990 2.303471 0.994773 3.672533 10.713851 0.453707 1.394550 -0.683695 0.035702 -0.000354 0.008160 0.036624 0.001794 0.006391 0.000441 0.009807 -0.026274 -0.010794 -0.000803 0.011598 1.772433 2.359336 0.025419 0.209265 1.462381 -0.027415 1.495582 -0.000007 20 H -0.557156 7.081183 8.627948 0.086802 1.050302 0.76056364E+01 0.75361154E+02 1.827775 1.701895 -1.488814 2.157231 0.991916 4.165914 12.585685 0.432846 1.428108 -0.674808 0.023835 0.037514 0.004908 0.044716 0.005716 0.004855 0.001441 0.004576 -0.031923 -0.011852 -0.000640 0.012493 1.879495 1.757907 0.411919 0.067115 2.396685 0.041835 1.483894 -0.000005 21 H 3.268810 5.040842 7.888551 0.089378 1.234233 0.90124754E+01 0.91749544E+02 1.940611 1.783754 -1.209662 2.296173 0.994520 3.830546 11.155356 0.454453 1.323906 -0.698369 -0.042702 -0.006076 -0.010773 0.044457 0.006425 0.004544 0.003661 0.003856 -0.045127 -0.016164 0.000816 0.015348 2.014637 2.825510 0.012473 0.277845 1.540570 -0.030158 1.677830 -0.000015 22 H 4.356192 3.059616 8.281742 0.129265 1.083526 0.79549181E+01 0.77801255E+02 1.729590 1.641866 -1.016634 2.404745 0.998030 3.388229 9.394914 0.492815 1.270782 -0.711850 -0.017169 -0.032187 -0.004379 0.036742 0.005401 0.004256 0.002789 0.000611 -0.034231 -0.012534 0.000352 0.012181 1.745320 1.734824 0.354131 0.040103 2.061044 0.026538 1.440092 -0.000005 23 H 0.311737 13.644668 9.201661 0.138404 0.841778 0.60431704E+01 0.56206766E+02 1.561682 1.509042 -1.075507 2.389232 0.996973 3.484459 10.007475 0.466030 1.413087 -0.680532 -0.000279 0.013295 -0.036030 0.038406 -0.002672 -0.001631 -0.003001 -0.008872 0.023598 -0.009448 0.000489 0.008959 1.573899 1.306404 -0.026463 -0.055955 1.343146 -0.169611 2.072148 0.000016 24 H 0.883989 11.498638 9.787738 0.088842 1.021948 0.75845521E+01 0.74714556E+02 1.769416 1.682497 -1.272779 2.267335 0.993324 3.930981 11.643877 0.444243 1.399619 -0.681715 0.013019 -0.025742 -0.037083 0.046982 -0.003701 -0.008021 0.000723 -0.013535 0.039754 -0.016316 0.000649 0.015668 1.796713 1.562037 -0.203018 -0.198344 1.885919 0.421580 1.942184 0.000008 25 H 0.047592 12.206219 13.536655 0.087773 1.037623 0.76091224E+01 0.74921291E+02 1.779525 1.678667 -1.252372 2.275851 0.993719 3.910759 11.532941 0.447930 1.388755 -0.683919 -0.006372 -0.011889 0.040479 0.042667 -0.002875 -0.006042 0.000686 -0.012292 0.028535 -0.013025 0.001651 0.011374 1.807242 1.450568 0.000703 -0.108153 1.564945 -0.353929 2.406213 0.000001 26 H -0.499349 14.368371 13.059385 0.124358 0.966063 0.72973143E+01 0.70751736E+02 1.673410 1.629347 -1.077835 2.375116 0.996826 3.592346 10.343647 0.463059 1.364254 -0.690385 -0.011797 0.024226 0.024876 0.036673 -0.005819 -0.004877 0.004724 -0.012248 0.023325 -0.012756 -0.000006 0.012763 1.664778 1.495743 -0.170367 -0.187363 1.682272 0.301349 1.816320 0.000005 27 H 3.674511 14.877113 9.364872 0.133647 0.977834 0.74059637E+01 0.71956532E+02 1.682800 1.638756 -1.072384 2.384992 0.997247 3.506061 10.053524 0.463595 1.359811 -0.692047 0.000312 0.020747 -0.032478 0.038540 -0.006850 -0.002950 -0.007504 -0.007115 0.035699 -0.015266 0.000150 0.015116 1.673974 1.415835 0.035830 -0.016459 1.735001 -0.300591 1.871087 0.000019 28 H 4.000223 12.654055 8.964263 0.091291 1.025509 0.74037656E+01 0.72429911E+02 1.769165 1.657190 -1.238122 2.282066 0.994250 3.888819 11.445461 0.450109 1.390988 -0.683385 0.007481 -0.006754 -0.042828 0.043998 0.002695 -0.004911 -0.004205 -0.013335 0.029036 -0.012808 0.000020 0.012788 1.821432 1.468611 -0.063732 -0.136588 1.525845 0.342671 2.469842 0.000014 29 H 3.564722 11.796001 12.747799 0.084011 1.047141 0.78549219E+01 0.78238787E+02 1.808240 1.718884 -1.448906 2.179805 0.991547 4.094223 12.286935 0.435956 1.410531 -0.678825 -0.000818 -0.027436 0.034832 0.044347 -0.005084 -0.004655 -0.003235 -0.015807 0.038361 -0.016775 0.002728 0.014047 1.834470 1.497012 0.002066 0.017601 2.011618 -0.503912 1.994779 0.000002 30 H 3.158134 13.993980 13.242379 0.120562 0.930550 0.69502857E+01 0.67154651E+02 1.680363 1.625913 -1.308560 2.263347 0.993496 3.804640 11.252189 0.444436 1.426340 -0.676815 -0.006602 0.008630 0.033028 0.034770 0.003495 -0.003992 -0.001608 -0.010908 0.032678 -0.012425 0.000408 0.012016 1.679714 1.396177 -0.051241 -0.084305 1.484930 0.211962 2.158035 0.000005 31 H 3.161418 12.777657 21.313925 0.126534 0.990451 0.71297912E+01 0.69019745E+02 1.728690 1.628321 -1.233994 2.303469 0.994773 3.672538 10.713876 0.453706 1.394552 -0.683695 -0.035702 0.000354 0.008160 0.036624 0.001794 -0.006391 -0.000441 0.009807 -0.026275 -0.010794 -0.000803 0.011598 1.772436 2.359340 0.025419 -0.209266 1.462383 0.027415 1.495584 -0.000018 32 H 4.356672 10.832258 20.992448 0.086801 1.050304 0.76056490E+01 0.75361306E+02 1.827776 1.701896 -1.488813 2.157231 0.991916 4.165917 12.585694 0.432846 1.428107 -0.674808 -0.023835 -0.037514 0.004908 0.044715 0.005715 -0.004855 -0.001441 0.004576 -0.031923 -0.011852 -0.000640 0.012492 1.879497 1.757908 0.411920 -0.067115 2.396687 -0.041835 1.483895 -0.000013 33 H 0.530706 12.872599 20.253051 0.089376 1.234236 0.90124990E+01 0.91749853E+02 1.940615 1.783757 -1.209660 2.296173 0.994520 3.830554 11.155387 0.454452 1.323907 -0.698369 0.042702 0.006076 -0.010772 0.044457 0.006425 -0.004544 -0.003661 0.003855 -0.045128 -0.016164 0.000816 0.015348 2.014641 2.825517 0.012473 -0.277846 1.540573 0.030158 1.677833 -0.000022 34 H -0.556676 14.853825 20.646242 0.129264 1.083524 0.79549054E+01 0.77801110E+02 1.729590 1.641866 -1.016637 2.404744 0.998030 3.388228 9.394914 0.492815 1.270784 -0.711850 0.017170 0.032187 -0.004378 0.036742 0.005402 -0.004255 -0.002788 0.000611 -0.034232 -0.012534 0.000352 0.012182 1.745320 1.734824 0.354131 -0.040103 2.061043 -0.026538 1.440092 -0.000014 35 H 3.487779 4.268773 21.566161 0.138400 0.841780 0.60431870E+01 0.56206941E+02 1.561683 1.509043 -1.075501 2.389235 0.996973 3.484461 10.007472 0.466030 1.413085 -0.680532 0.000279 -0.013295 -0.036030 0.038406 -0.002672 0.001631 0.003001 -0.008872 0.023599 -0.009448 0.000489 0.008959 1.573901 1.306405 -0.026463 0.055955 1.343147 0.169612 2.072150 0.000009 36 H 2.915527 6.414803 22.152238 0.088838 1.021954 0.75846130E+01 0.74715295E+02 1.769423 1.682503 -1.272780 2.267333 0.993324 3.930997 11.643930 0.444243 1.399618 -0.681715 -0.013019 0.025742 -0.037083 0.046981 -0.003701 0.008021 -0.000723 -0.013535 0.039754 -0.016316 0.000649 0.015667 1.796720 1.562042 -0.203019 0.198345 1.885926 -0.421582 1.942192 -0.000002 37 H 3.751924 5.707222 1.172155 0.087772 1.037621 0.76091048E+01 0.74921059E+02 1.779522 1.678664 -1.252366 2.275854 0.993719 3.910751 11.532905 0.447930 1.388754 -0.683920 0.006372 0.011889 0.040479 0.042667 -0.002875 0.006041 -0.000686 -0.012293 0.028535 -0.013025 0.001651 0.011374 1.807239 1.450566 0.000703 0.108152 1.564942 0.353928 2.406208 -0.000015 38 H 4.298865 3.545070 0.694885 0.124357 0.966056 0.72972449E+01 0.70750888E+02 1.673403 1.629340 -1.077829 2.375120 0.996826 3.592326 10.343573 0.463060 1.364255 -0.690385 0.011797 -0.024226 0.024877 0.036673 -0.005819 0.004877 -0.004724 -0.012248 0.023325 -0.012756 -0.000007 0.012763 1.664771 1.495737 -0.170366 0.187362 1.682264 -0.301348 1.816311 -0.000012 39 H 0.125005 3.036328 21.729372 0.133642 0.977828 0.74059071E+01 0.71955816E+02 1.682793 1.638749 -1.072377 2.384996 0.997247 3.506045 10.053453 0.463597 1.359809 -0.692047 -0.000312 -0.020747 -0.032478 0.038540 -0.006849 0.002950 0.007505 -0.007115 0.035699 -0.015266 0.000150 0.015116 1.673967 1.415829 0.035830 0.016459 1.734994 0.300590 1.871079 0.000011 40 H -0.200707 5.259386 21.328763 0.091288 1.025512 0.74037887E+01 0.72430176E+02 1.769167 1.657192 -1.238115 2.282068 0.994250 3.888823 11.445467 0.450109 1.390986 -0.683385 -0.007481 0.006753 -0.042828 0.043998 0.002695 0.004911 0.004205 -0.013335 0.029036 -0.012807 0.000019 0.012788 1.821434 1.468612 -0.063732 0.136588 1.525846 -0.342672 2.469844 0.000007 41 H 0.234794 6.117440 0.383300 0.084010 1.047141 0.78549168E+01 0.78238722E+02 1.808240 1.718884 -1.448904 2.179807 0.991547 4.094220 12.286924 0.435956 1.410532 -0.678825 0.000818 0.027436 0.034832 0.044347 -0.005084 0.004655 0.003235 -0.015807 0.038361 -0.016775 0.002728 0.014047 1.834469 1.497012 0.002066 -0.017601 2.011617 0.503912 1.994779 -0.000014 42 H 0.641382 3.919461 0.877879 0.120561 0.930547 0.69502531E+01 0.67154266E+02 1.680361 1.625910 -1.308561 2.263347 0.993496 3.804631 11.252162 0.444436 1.426343 -0.676814 0.006602 -0.008630 0.033029 0.034770 0.003494 0.003992 0.001608 -0.010907 0.032678 -0.012425 0.000408 0.012016 1.679712 1.396175 -0.051241 0.084305 1.484928 -0.211962 2.158032 -0.000009 43 H 3.161418 12.777657 15.779575 0.126536 0.990454 0.71298202E+01 0.69020090E+02 1.728692 1.628323 -1.233994 2.303469 0.994773 3.672545 10.713898 0.453707 1.394549 -0.683695 -0.035702 0.000354 -0.008160 0.036624 0.001794 0.006391 0.000441 0.009807 -0.026274 -0.010794 -0.000803 0.011598 1.772438 2.359344 0.025419 0.209266 1.462385 -0.027415 1.495586 -0.000006 44 H 4.356672 10.832258 16.101052 0.086802 1.050302 0.76056308E+01 0.75361088E+02 1.827775 1.701894 -1.488814 2.157231 0.991916 4.165913 12.585683 0.432846 1.428109 -0.674807 -0.023835 -0.037514 -0.004908 0.044716 0.005716 0.004855 0.001441 0.004576 -0.031922 -0.011852 -0.000640 0.012493 1.879495 1.757906 0.411919 0.067115 2.396685 0.041835 1.483893 -0.000004 45 H 0.530706 12.872599 16.840449 0.089380 1.234237 0.90125107E+01 0.91750006E+02 1.940615 1.783758 -1.209664 2.296172 0.994520 3.830556 11.155397 0.454453 1.323906 -0.698369 0.042702 0.006075 0.010772 0.044457 0.006425 0.004544 0.003661 0.003856 -0.045127 -0.016164 0.000816 0.015348 2.014642 2.825517 0.012473 0.277846 1.540573 -0.030158 1.677834 -0.000014 46 H -0.556676 14.853825 16.447258 0.129266 1.083530 0.79549642E+01 0.77801848E+02 1.729597 1.641873 -1.016636 2.404743 0.998030 3.388242 9.394970 0.492813 1.270785 -0.711849 0.017169 0.032187 0.004379 0.036742 0.005401 0.004256 0.002789 0.000611 -0.034232 -0.012534 0.000352 0.012181 1.745327 1.734831 0.354133 0.040104 2.061053 0.026538 1.440097 -0.000004 47 H 3.487779 4.268773 15.527339 0.138403 0.841778 0.60431745E+01 0.56206807E+02 1.561682 1.509042 -1.075505 2.389233 0.996973 3.484459 10.007471 0.466030 1.413086 -0.680532 0.000279 -0.013295 0.036030 0.038406 -0.002672 -0.001631 -0.003001 -0.008872 0.023599 -0.009448 0.000489 0.008959 1.573899 1.306404 -0.026463 -0.055955 1.343146 -0.169612 2.072148 0.000017 48 H 2.915527 6.414803 14.941262 0.088841 1.021945 0.75845315E+01 0.74714293E+02 1.769413 1.682494 -1.272773 2.267338 0.993324 3.930974 11.643847 0.444244 1.399619 -0.681715 -0.013019 0.025742 0.037083 0.046982 -0.003701 -0.008021 0.000723 -0.013535 0.039754 -0.016316 0.000649 0.015667 1.796710 1.562035 -0.203018 -0.198344 1.885916 0.421579 1.942181 0.000009 49 H 3.751924 5.707222 11.192345 0.087773 1.037618 0.76090832E+01 0.74920800E+02 1.779520 1.678662 -1.252366 2.275855 0.993719 3.910746 11.532890 0.447930 1.388755 -0.683919 0.006372 0.011889 -0.040479 0.042667 -0.002875 -0.006042 0.000686 -0.012293 0.028535 -0.013025 0.001651 0.011374 1.807237 1.450564 0.000703 -0.108152 1.564941 -0.353928 2.406205 0.000000 50 H 4.298865 3.545070 11.669615 0.124357 0.966062 0.72973063E+01 0.70751644E+02 1.673410 1.629347 -1.077836 2.375116 0.996826 3.592343 10.343639 0.463059 1.364256 -0.690384 0.011797 -0.024226 -0.024877 0.036673 -0.005819 -0.004877 0.004724 -0.012248 0.023325 -0.012756 -0.000006 0.012763 1.664778 1.495743 -0.170367 -0.187363 1.682272 0.301350 1.816320 0.000005 51 H 0.125005 3.036328 15.364128 0.133646 0.977834 0.74059664E+01 0.71956563E+02 1.682800 1.638756 -1.072385 2.384992 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0.120562 0.930548 0.69502696E+01 0.67154461E+02 1.680362 1.625911 -1.308561 2.263347 0.993496 3.804635 11.252174 0.444436 1.426341 -0.676814 0.006602 -0.008630 -0.033029 0.034770 0.003494 -0.003992 -0.001608 -0.010908 0.032678 -0.012425 0.000408 0.012016 1.679713 1.396176 -0.051241 -0.084305 1.484929 0.211962 2.158033 0.000004 55 H 0.638098 5.135784 3.415075 0.126535 0.990449 0.71297726E+01 0.69019516E+02 1.728687 1.628319 -1.233992 2.303471 0.994773 3.672531 10.713849 0.453707 1.394551 -0.683695 0.035702 -0.000354 -0.008160 0.036624 0.001794 -0.006391 -0.000441 0.009807 -0.026274 -0.010794 -0.000803 0.011598 1.772433 2.359336 0.025419 -0.209265 1.462381 0.027415 1.495582 -0.000019 56 H -0.557156 7.081183 3.736552 0.086801 1.050303 0.76056443E+01 0.75361251E+02 1.827776 1.701896 -1.488811 2.157232 0.991916 4.165916 12.585692 0.432846 1.428108 -0.674808 0.023835 0.037514 -0.004908 0.044715 0.005715 -0.004855 -0.001441 0.004576 -0.031923 -0.011852 -0.000640 0.012492 1.879496 1.757908 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-0.181325 0.087541 0.093784 10.024675 7.890265 2.452619 -0.000000 14.287114 -0.000000 7.896646 -0.000027 210 O -1.375613 15.054456 6.182250 -0.638998 39.595113 0.62510243E+03 0.15629363E+05 9.185059 7.748907 0.582461 2.183485 0.998777 30.112827 81.149281 0.680072 0.360214 -1.136202 0.053534 0.006852 -0.000004 0.053971 0.075731 0.000002 -0.000002 0.211793 0.185372 -0.161085 0.061791 0.099294 9.922997 15.942070 1.115755 0.000000 6.358769 0.000001 7.468151 -0.000001 211 O 3.390431 1.522642 18.546750 -0.676608 42.418850 0.72910059E+03 0.19017045E+05 9.688555 8.456824 -0.022825 1.961366 0.998430 32.340826 90.131709 0.638399 0.367840 -1.125965 0.003926 0.068186 0.000006 0.068299 0.132344 -0.000000 -0.000004 -0.075000 0.262638 -0.181328 0.087546 0.093781 10.024753 7.890322 2.452637 -0.000000 14.287230 0.000000 7.896706 -0.000018 212 O 5.175129 2.858985 18.546750 -0.638998 39.595137 0.62510286E+03 0.15629376E+05 9.185059 7.748907 0.582463 2.183485 0.998777 30.112845 81.149320 0.680073 0.360214 -1.136203 -0.053535 -0.006853 0.000005 0.053972 0.075730 0.000002 -0.000002 0.211792 0.185355 -0.161081 0.061785 0.099296 9.922997 15.942071 1.115760 0.000000 6.358771 0.000001 7.468149 0.000006 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is -0.000562 The total net atomic charge of the unit cell is 0.000006 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= 7312 The rms potential error without charges in kcal/mol is= 8.90129 The rms potential error with partial charges in kcal/mol is= 1.84925 The RRMSE value at monopole order= 0.20775 The rms potential error with partial charges and cloud penetration in kcal/mol is= 1.82075 The RRMSE value at monopole order with cloud penetration is= 0.20455 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 1.22608 The RRMSE value at dipole order= 0.13774 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 1.19829 The RRMSE value at dipole order with cloud penetration= 0.13462 ****************************************************** 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.