56 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 10.550700 0.000000 0.000000 }, { -1.249420 10.854831 0.000000 }, { -4.653036 -3.496717 11.509799 }] Er 7.384350 3.812727 3.652405 2.068195 Er -2.736106 3.545387 7.857394 2.068196 H -3.790268 6.990406 8.075275 0.398159 H 3.879532 3.891700 8.485024 0.403317 H 8.269062 0.786829 0.568584 0.405208 H -2.643091 8.054886 3.928294 0.144240 H 3.892406 3.595286 4.058355 0.143575 H 3.919114 1.351377 1.297154 0.153884 H 8.438512 0.367708 3.434524 0.398159 H 0.768712 3.466414 3.024775 0.403317 H -3.620818 6.571285 10.941215 0.405208 H -3.259365 -0.696772 7.581505 0.144239 H 0.755838 3.762828 7.451444 0.143575 H 0.729130 6.006737 10.212645 0.153884 C -3.793870 8.396435 6.941560 0.316808 C -3.231654 7.750035 5.828562 -0.159665 C -3.021806 8.479130 4.664922 -0.216308 C -2.902309 6.293462 5.842374 0.695702 C 2.733114 3.784314 7.087734 0.319343 C 3.680037 3.734479 6.069117 -0.156662 C 3.257918 3.629258 4.739735 -0.206178 C 5.142757 3.800391 6.348805 0.695955 C 6.666300 0.122653 0.067908 0.307908 C 5.849621 0.933985 0.866688 -0.141635 C 4.463270 0.804600 0.778062 -0.210278 C 6.428443 1.959239 1.775962 0.611098 C 8.442114 -1.038321 4.568239 0.316812 C 7.879898 -0.391921 5.681237 -0.159667 C -2.880650 -1.121016 6.844877 -0.216306 C 7.550553 1.064652 5.667425 0.695703 C 1.915130 3.573800 4.422065 0.319341 C 0.968207 3.623635 5.440682 -0.156662 C 1.390326 3.728856 6.770064 -0.206181 C -0.494513 3.557723 5.160994 0.695955 C -2.018056 7.235461 11.441891 0.307909 C -1.201377 6.424129 10.643111 -0.141636 C 0.184974 6.553514 10.731737 -0.210277 C -1.780199 5.398875 9.733837 0.611098 O -2.594475 5.749039 4.758151 -0.710737 O -2.958524 5.698529 6.964579 -0.651867 O -4.030237 7.772851 8.125918 -0.494762 O 5.961027 3.817958 5.408455 -0.725131 O 5.512528 3.832766 7.564240 -0.663694 O 3.063875 3.893032 8.405606 -0.500707 O 7.683912 2.167761 1.786321 -0.669306 O 5.674939 2.617779 2.531005 -0.659096 O 8.022544 0.187046 0.066757 -0.497367 O 7.242719 1.609075 6.751648 -0.710737 O 7.606768 1.659585 4.545220 -0.651866 O 8.678481 -0.414737 3.383881 -0.494762 O -1.312783 3.540156 6.101344 -0.725130 O -0.864284 3.525348 3.945559 -0.663694 O 1.584369 3.465082 3.104193 -0.500708 O -3.035668 5.190353 9.723478 -0.669306 O -1.026695 4.740335 8.978794 -0.659095 O -3.374300 7.171068 11.443042 -0.497367 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 Er 7.384350 3.812727 3.652405 2.068195 89.530730 0.17669785E+04 0.52543477E+05 13.398233 11.345656 2.171925 2.469414 0.999916 67.440278 149.463393 0.753979 0.273187 -1.327406 0.003024 0.028153 0.003000 0.028474 -0.035506 -0.059167 -0.164584 -0.069622 0.064165 -0.176353 -0.012217 0.188570 16.081919 14.289637 2.013977 2.086460 18.879975 4.895695 15.076145 0.000010 2 Er -2.736106 3.545387 7.857394 2.068196 89.530667 0.17669770E+04 0.52543422E+05 13.398226 11.345651 2.171925 2.469415 0.999916 67.440265 149.463344 0.753979 0.273186 -1.327406 -0.003021 -0.028152 -0.003001 0.028472 -0.035506 -0.059168 -0.164583 -0.069623 0.064166 -0.176353 -0.012216 0.188569 16.081910 14.289627 2.013972 2.086456 18.879968 4.895693 15.076136 0.000011 3 H -3.790268 6.990406 8.075275 0.398159 0.416901 0.23811233E+01 0.17779948E+02 1.026453 0.982130 -1.230621 2.445822 0.999922 2.342204 6.293527 0.539971 1.519103 -0.659551 0.002759 -0.019244 0.006449 0.020482 0.002954 -0.001866 -0.009503 -0.007885 0.013876 -0.007691 -0.005627 0.013318 1.053674 0.887659 -0.120741 0.014374 1.309749 -0.062874 0.963613 -0.000002 4 H 3.879532 3.891700 8.485024 0.403317 0.456566 0.25898319E+01 0.19433580E+02 1.028587 0.976904 -1.205200 2.464794 0.999986 2.168352 5.541579 0.590692 1.381859 -0.686308 0.019674 0.003205 0.012152 0.023345 0.001474 0.012021 0.003198 0.009410 0.043547 -0.012344 -0.008754 0.021098 1.055055 1.362236 0.009251 0.065951 0.845374 0.011377 0.957555 -0.000002 5 H 8.269062 0.786829 0.568584 0.405208 0.450855 0.25825193E+01 0.19425787E+02 1.034581 0.987462 -1.208276 2.468712 0.999986 2.173515 5.618732 0.575098 1.415888 -0.680013 0.016833 0.013579 0.012043 0.024754 0.006499 0.004516 0.003627 0.027498 -0.028669 -0.012953 -0.007927 0.020880 1.057849 1.027652 0.115905 0.099312 1.059618 0.198272 1.086275 -0.000002 6 H -2.643091 8.054886 3.928294 0.144240 1.129759 0.84589723E+01 0.83432274E+02 1.743074 1.665401 -1.061938 2.397422 0.997599 3.271317 8.905537 0.505054 1.229565 -0.722725 0.018572 -0.012893 -0.029345 0.037044 -0.006137 -0.009642 -0.002712 0.002942 0.034754 -0.014821 -0.001310 0.016131 1.760370 1.505291 -0.210027 -0.255834 1.877838 0.214366 1.897981 0.000004 7 H 3.892406 3.595286 4.058355 0.143575 1.123925 0.80239383E+01 0.79379501E+02 1.829550 1.686727 -1.346318 2.260549 0.993592 3.599030 10.345718 0.465642 1.329638 -0.697334 0.020595 -0.006819 -0.028627 0.035918 -0.001967 -0.000199 -0.000104 0.002719 0.031583 -0.007657 -0.002874 0.010531 1.919421 2.309644 -0.102553 -0.504979 1.433799 0.128718 2.014821 0.000002 8 H 3.919114 1.351377 1.297154 0.153884 0.985328 0.69693813E+01 0.66023736E+02 1.636018 1.544809 -0.937867 2.465107 0.998891 3.215183 8.808189 0.503516 1.284064 -0.709160 -0.022380 0.021429 0.021298 0.037599 -0.002812 -0.003176 0.006886 0.010688 -0.007667 -0.010238 0.000619 0.009620 1.676659 1.660512 -0.219760 -0.215839 1.655235 0.405829 1.714229 0.000001 9 H 8.438512 0.367708 3.434524 0.398159 0.416900 0.23811186E+01 0.17779906E+02 1.026453 0.982129 -1.230621 2.445822 0.999922 2.342202 6.293522 0.539971 1.519104 -0.659551 -0.002759 0.019244 -0.006449 0.020482 0.002954 -0.001866 -0.009503 -0.007885 0.013876 -0.007691 -0.005627 0.013318 1.053673 0.887658 -0.120741 0.014374 1.309748 -0.062874 0.963612 -0.000002 10 H 0.768712 3.466414 3.024775 0.403317 0.456567 0.25898332E+01 0.19433589E+02 1.028586 0.976904 -1.205199 2.464794 0.999986 2.168352 5.541575 0.590693 1.381857 -0.686308 -0.019674 -0.003205 -0.012153 0.023345 0.001475 0.012021 0.003198 0.009410 0.043548 -0.012344 -0.008754 0.021098 1.055054 1.362235 0.009251 0.065951 0.845373 0.011377 0.957555 -0.000002 11 H -3.620818 6.571285 10.941215 0.405208 0.450856 0.25825251E+01 0.19425849E+02 1.034583 0.987465 -1.208277 2.468711 0.999986 2.173519 5.618752 0.575096 1.415892 -0.680012 -0.016833 -0.013579 -0.012043 0.024754 0.006499 0.004516 0.003627 0.027498 -0.028669 -0.012953 -0.007927 0.020880 1.057851 1.027655 0.115906 0.099312 1.059621 0.198273 1.086278 -0.000002 12 H -3.259365 -0.696772 7.581505 0.144239 1.129766 0.84590434E+01 0.83433173E+02 1.743083 1.665410 -1.061943 2.397419 0.997599 3.271329 8.905588 0.505052 1.229568 -0.722725 -0.018572 0.012893 0.029345 0.037044 -0.006137 -0.009642 -0.002712 0.002941 0.034755 -0.014821 -0.001311 0.016132 1.760380 1.505299 -0.210028 -0.255836 1.877849 0.214367 1.897992 0.000003 13 H 0.755838 3.762828 7.451444 0.143575 1.123923 0.80239217E+01 0.79379292E+02 1.829548 1.686725 -1.346317 2.260550 0.993592 3.599026 10.345702 0.465642 1.329637 -0.697334 -0.020595 0.006819 0.028626 0.035918 -0.001967 -0.000199 -0.000103 0.002719 0.031583 -0.007657 -0.002874 0.010531 1.919419 2.309640 -0.102553 -0.504978 1.433797 0.128717 2.014818 0.000002 14 H 0.729130 6.006737 10.212645 0.153884 0.985325 0.69693589E+01 0.66023457E+02 1.636014 1.544805 -0.937864 2.465108 0.998891 3.215177 8.808162 0.503518 1.284062 -0.709161 0.022380 -0.021429 -0.021298 0.037599 -0.002812 -0.003176 0.006886 0.010688 -0.007666 -0.010238 0.000619 0.009620 1.676655 1.660508 -0.219759 -0.215839 1.655231 0.405828 1.714224 0.000001 15 C -3.793870 8.396435 6.941560 0.316808 30.086904 0.33571558E+03 0.73806927E+04 8.555416 6.229469 0.034606 2.034479 0.999395 24.281038 66.966667 0.642715 0.433473 -1.056149 -0.020920 -0.032280 0.087306 0.095404 -0.002906 -0.019717 -0.026799 -0.019960 0.119129 -0.039287 -0.015571 0.054858 10.433773 5.196760 -2.301246 -0.891202 16.208325 -2.591117 9.896235 0.000003 16 C -3.231654 7.750035 5.828562 -0.159665 42.568533 0.48749673E+03 0.11676624E+05 10.417651 7.220763 0.102367 2.015096 0.999426 28.845552 81.015085 0.637580 0.401075 -1.085024 0.020498 0.032997 -0.050107 0.063401 0.001002 0.004281 -0.021994 0.016140 0.020019 -0.026480 0.004538 0.021942 13.662636 6.308375 -3.426857 -1.167913 23.907417 -2.239113 10.772117 -0.000006 17 C -3.021806 8.479130 4.664922 -0.216308 39.201502 0.46382616E+03 0.11115971E+05 10.084500 7.235899 -0.153054 1.910146 0.999138 30.920559 90.639095 0.603744 0.423312 -1.056646 0.012844 -0.036250 0.024340 0.045514 0.000845 -0.016812 -0.004773 0.066785 0.099721 -0.050286 0.006344 0.043942 12.566906 6.079291 -2.705284 -0.719783 21.234038 -4.100943 10.387389 -0.000003 18 C -2.902309 6.293462 5.842374 0.695702 21.750780 0.22873214E+03 0.46557712E+04 7.364266 5.461461 -0.222183 2.001972 0.998866 21.506481 60.703652 0.615347 0.489015 -1.005623 0.040662 -0.065197 -0.000596 0.076840 0.029461 0.003282 -0.007882 0.205499 -0.114905 -0.089084 -0.036985 0.126069 9.055630 4.695808 -1.991759 -0.410728 14.499100 -0.253790 7.971982 -0.000001 19 C 2.733114 3.784314 7.087734 0.319343 30.367193 0.33417753E+03 0.73376515E+04 8.614950 6.224278 0.020429 2.032256 0.999450 24.190473 66.651299 0.641644 0.434742 -1.055492 0.011131 0.014045 0.096258 0.097912 -0.000761 0.009866 0.011904 0.023584 0.152494 -0.038962 -0.014841 0.053803 10.492145 16.745565 0.163327 0.589014 4.456045 0.689102 10.274827 0.000001 20 C 3.680037 3.734479 6.069117 -0.156662 42.277151 0.47774798E+03 0.11380381E+05 10.350989 7.134903 0.155998 2.036368 0.999402 28.561257 79.879509 0.643487 0.399584 -1.086520 -0.016842 -0.010654 -0.059149 0.062416 -0.003756 0.018764 0.007717 -0.028925 0.038786 -0.030411 0.007041 0.023370 13.558166 24.155112 0.401066 0.582785 5.309764 0.813518 11.209623 -0.000004 21 C 3.257918 3.629258 4.739735 -0.206178 38.992317 0.47350385E+03 0.11422930E+05 10.115467 7.359686 -0.206580 1.900016 0.998632 30.882348 91.250205 0.591869 0.428969 -1.051644 0.035177 -0.013374 0.028947 0.047479 -0.011587 -0.009385 0.009198 -0.070032 0.076782 -0.050496 0.014668 0.035828 12.311375 20.386141 0.132533 1.967113 5.306618 0.941037 11.241367 -0.000008 22 C 5.142757 3.800391 6.348805 0.695955 21.970163 0.22779275E+03 0.46368301E+04 7.438784 5.466998 -0.256086 1.992272 0.999056 21.559757 61.067802 0.611555 0.492027 -1.003009 0.065478 0.002886 0.006480 0.065861 -0.003012 -0.010449 0.014824 -0.222812 -0.090699 -0.097905 -0.030077 0.127982 9.215669 15.419451 0.333132 0.230000 4.446624 0.478466 7.780934 0.000003 23 C 6.666300 0.122653 0.067908 0.307908 30.540385 0.34607601E+03 0.76773874E+04 8.664090 6.357408 -0.025567 2.012647 0.999554 24.642139 68.586901 0.630441 0.437945 -1.051948 0.098340 -0.006647 -0.005937 0.098743 -0.001294 -0.001189 0.017556 0.081364 -0.090557 -0.045593 -0.010228 0.055822 10.323481 11.780126 1.631095 1.839043 8.940736 5.051752 10.249579 0.000008 24 C 5.849621 0.933985 0.866688 -0.141635 42.237268 0.48466309E+03 0.11613067E+05 10.400097 7.249727 0.051269 2.004257 0.999277 28.753592 81.255825 0.628586 0.406663 -1.079301 -0.062294 -0.000921 0.009652 0.063044 0.008899 -0.000131 -0.002155 0.038503 -0.014539 -0.019089 -0.004556 0.023644 13.253922 13.159371 2.595757 3.304820 12.225200 7.930379 14.377195 -0.000013 25 C 4.463270 0.804600 0.778062 -0.210278 37.996465 0.46493365E+03 0.11144222E+05 9.877538 7.261861 -0.109756 1.929983 0.999190 30.593778 89.558417 0.600774 0.425340 -1.055852 0.033829 0.022250 0.025595 0.047902 -0.015560 -0.017279 -0.013039 0.035970 -0.005648 -0.034010 0.003994 0.030016 11.794427 13.334382 2.847449 3.424456 10.305801 5.871062 11.743098 -0.000005 26 C 6.428443 1.959239 1.775962 0.611098 25.168736 0.26298280E+03 0.55274608E+04 8.012880 5.787808 -0.187688 1.982822 0.999580 22.956348 65.244327 0.610064 0.477675 -1.014375 0.005657 0.013435 0.032910 0.035994 -0.037732 -0.010833 -0.107086 0.019312 0.069376 -0.119577 0.007075 0.112502 9.929748 9.355122 1.547199 1.805907 9.287870 5.539933 11.146251 -0.000004 27 C 8.442114 -1.038321 4.568239 0.316812 30.086774 0.33571412E+03 0.73806514E+04 8.555386 6.229452 0.034613 2.034482 0.999395 24.280979 66.966419 0.642717 0.433472 -1.056149 0.020920 0.032280 -0.087306 0.095404 -0.002906 -0.019716 -0.026799 -0.019960 0.119129 -0.039286 -0.015571 0.054858 10.433730 5.196743 -2.301233 -0.891201 16.208244 -2.591104 9.896204 0.000002 28 C 7.879898 -0.391921 5.681237 -0.159667 42.568724 0.48749900E+03 0.11676694E+05 10.417688 7.220784 0.102362 2.015093 0.999426 28.845621 81.015390 0.637578 0.401076 -1.085023 -0.020498 -0.032997 0.050107 0.063401 0.001002 0.004282 -0.021994 0.016139 0.020020 -0.026479 0.004537 0.021942 13.662690 6.308395 -3.426870 -1.167915 23.907520 -2.239136 10.772157 -0.000003 29 C -2.880650 -1.121016 6.844877 -0.216306 39.201595 0.46382710E+03 0.11116002E+05 10.084521 7.235909 -0.153061 1.910143 0.999138 30.920607 90.639343 0.603743 0.423313 -1.056646 -0.012844 0.036250 -0.024340 0.045514 0.000845 -0.016814 -0.004773 0.066780 0.099724 -0.050284 0.006340 0.043944 12.566938 6.079303 -2.705293 -0.719784 21.234100 -4.100958 10.387411 -0.000005 30 C 7.550553 1.064652 5.667425 0.695703 21.750772 0.22873199E+03 0.46557678E+04 7.364267 5.461462 -0.222181 2.001973 0.998866 21.506477 60.703659 0.615346 0.489015 -1.005623 -0.040662 0.065197 0.000596 0.076840 0.029461 0.003282 -0.007882 0.205499 -0.114904 -0.089084 -0.036985 0.126069 9.055632 4.695808 -1.991759 -0.410727 14.499104 -0.253797 7.971984 -0.000003 31 C 1.915130 3.573800 4.422065 0.319341 30.367252 0.33417824E+03 0.73376715E+04 8.614963 6.224286 0.020425 2.032255 0.999450 24.190500 66.651408 0.641644 0.434743 -1.055491 -0.011131 -0.014045 -0.096258 0.097912 -0.000760 0.009866 0.011904 0.023584 0.152495 -0.038962 -0.014841 0.053804 10.492163 16.745596 0.163327 0.589015 4.456051 0.689103 10.274840 0.000000 32 C 0.968207 3.623635 5.440682 -0.156662 42.277098 0.47774736E+03 0.11380361E+05 10.350978 7.134896 0.156000 2.036368 0.999402 28.561240 79.879427 0.643487 0.399584 -1.086521 0.016842 0.010653 0.059149 0.062416 -0.003757 0.018764 0.007718 -0.028925 0.038787 -0.030411 0.007041 0.023370 13.558151 24.155084 0.401065 0.582781 5.309759 0.813517 11.209610 -0.000002 33 C 1.390326 3.728856 6.770064 -0.206181 38.992339 0.47350424E+03 0.11422941E+05 10.115470 7.359688 -0.206579 1.900016 0.998632 30.882357 91.250225 0.591869 0.428969 -1.051644 -0.035177 0.013375 -0.028947 0.047479 -0.011587 -0.009385 0.009199 -0.070034 0.076779 -0.050497 0.014668 0.035829 12.311378 20.386146 0.132534 1.967114 5.306619 0.941037 11.241370 -0.000010 34 C -0.494513 3.557723 5.160994 0.695955 21.970160 0.22779272E+03 0.46368291E+04 7.438783 5.466997 -0.256085 1.992272 0.999056 21.559752 61.067776 0.611555 0.492027 -1.003009 -0.065478 -0.002886 -0.006480 0.065861 -0.003012 -0.010449 0.014824 -0.222812 -0.090699 -0.097905 -0.030077 0.127983 9.215668 15.419449 0.333132 0.229998 4.446623 0.478466 7.780932 0.000003 35 C -2.018056 7.235461 11.441891 0.307909 30.540351 0.34607546E+03 0.76773727E+04 8.664087 6.357405 -0.025566 2.012647 0.999554 24.642121 68.586857 0.630441 0.437946 -1.051948 -0.098339 0.006647 0.005938 0.098743 -0.001293 -0.001189 0.017555 0.081363 -0.090557 -0.045593 -0.010229 0.055821 10.323478 11.780125 1.631097 1.839046 8.940734 5.051750 10.249576 0.000003 36 C -1.201377 6.424129 10.643111 -0.141636 42.237292 0.48466346E+03 0.11613078E+05 10.400100 7.249729 0.051268 2.004256 0.999277 28.753603 81.255858 0.628586 0.406663 -1.079301 0.062294 0.000921 -0.009652 0.063044 0.008900 -0.000132 -0.002155 0.038505 -0.014536 -0.019090 -0.004555 0.023645 13.253925 13.159374 2.595757 3.304821 12.225203 7.930380 14.377198 -0.000007 37 C 0.184974 6.553514 10.731737 -0.210277 37.996429 0.46493325E+03 0.11144209E+05 9.877528 7.261856 -0.109756 1.929983 0.999190 30.593766 89.558338 0.600775 0.425340 -1.055853 -0.033829 -0.022250 -0.025595 0.047902 -0.015560 -0.017279 -0.013038 0.035972 -0.005640 -0.034011 0.003994 0.030017 11.794412 13.334366 2.847442 3.424448 10.305788 5.871052 11.743082 -0.000011 38 C -1.780199 5.398875 9.733837 0.611098 25.168721 0.26298265E+03 0.55274565E+04 8.012875 5.787805 -0.187687 1.982822 0.999580 22.956339 65.244281 0.610065 0.477674 -1.014376 -0.005657 -0.013435 -0.032910 0.035994 -0.037732 -0.010833 -0.107086 0.019312 0.069376 -0.119577 0.007075 0.112502 9.929740 9.355114 1.547196 1.805903 9.287864 5.539929 11.146242 -0.000007 39 O -2.594475 5.749039 4.758151 -0.710737 40.967767 0.63881678E+03 0.16061347E+05 9.489452 7.846928 0.194920 2.065777 0.998140 30.298072 81.912368 0.673979 0.361455 -1.135071 0.078173 0.080109 0.088207 0.142510 0.016894 -0.009136 0.030426 0.128149 -0.099043 -0.073895 -0.009121 0.083015 11.089308 7.126546 -1.855020 -1.280665 15.885870 4.736455 10.255507 -0.000002 40 O -2.958524 5.698529 6.964579 -0.651867 42.027592 0.69231162E+03 0.17725786E+05 9.700748 8.245207 -0.007327 2.026341 0.996569 29.416313 79.753646 0.649635 0.368242 -1.131974 0.010528 0.065687 -0.027852 0.072121 0.028595 0.005161 -0.009358 0.169703 0.049829 -0.098725 0.017290 0.081435 11.037762 6.847729 -1.102650 0.989407 13.961015 -3.749239 12.304543 -0.000003 41 O -4.030237 7.772851 8.125918 -0.494762 23.540408 0.32972655E+03 0.70490788E+04 6.485928 5.528254 0.366324 2.212153 0.998825 24.808844 62.492791 0.824279 0.347579 -1.142602 0.015771 0.052603 -0.081617 0.098373 -0.009581 -0.003875 -0.100718 -0.157808 0.043616 -0.089148 -0.058745 0.147893 7.126594 4.337318 -0.609973 -0.122573 8.519354 -2.913118 8.523109 0.000001 42 O 5.961027 3.817958 5.408455 -0.725131 49.631439 0.78934250E+03 0.20965376E+05 10.893360 8.859385 -0.093927 1.959667 0.997776 31.687296 88.622111 0.618438 0.372883 -1.124046 -0.085972 -0.018177 0.067153 0.110595 0.010535 -0.035415 0.017336 -0.178987 -0.158080 -0.095487 -0.022392 0.117879 12.919581 18.971341 -0.452535 -5.426060 8.511919 1.152332 11.275483 -0.000002 43 O 5.512528 3.832766 7.564240 -0.663694 35.626971 0.57055713E+03 0.13913307E+05 8.584577 7.374283 0.370760 2.150279 0.998122 28.777024 76.043119 0.702754 0.357414 -1.140904 -0.073247 0.035109 -0.021237 0.083957 -0.002072 0.006800 0.019968 -0.128611 0.113854 -0.083742 0.021742 0.061999 9.582310 12.193857 0.674458 2.507423 6.078897 0.819722 10.474175 -0.000009 44 O 3.063875 3.893032 8.405606 -0.500707 20.885077 0.28947905E+03 0.59797477E+04 5.870768 5.100290 0.524648 2.263994 0.999361 24.400927 60.066224 0.879906 0.336980 -1.153548 -0.035822 0.006152 -0.099166 0.105617 0.006857 0.109631 0.025275 0.148659 0.181802 -0.109462 -0.054803 0.164265 6.217213 7.006534 0.056162 1.180629 3.744182 0.490031 7.900922 -0.000001 45 O 7.683912 2.167761 1.786321 -0.669306 35.236399 0.55364338E+03 0.13425270E+05 8.528550 7.262581 0.447699 2.163023 0.997106 29.302644 77.697937 0.707017 0.357259 -1.138851 0.008020 -0.093383 -0.037586 0.100982 -0.008203 0.008583 -0.063322 0.158891 -0.041998 -0.112989 0.024333 0.088655 9.538802 11.914795 1.851900 1.807423 7.561227 1.927232 9.140383 -0.000001 46 O 5.674939 2.617779 2.531005 -0.659096 37.618423 0.55223047E+03 0.13376090E+05 8.929716 7.251027 0.457037 2.167769 0.998006 29.047690 76.859430 0.708251 0.357034 -1.139573 -0.076357 -0.103836 -0.029408 0.132201 -0.054155 -0.035904 -0.024262 0.011427 0.132228 -0.089793 0.028986 0.060807 10.367976 8.849244 -1.884067 -1.734242 9.823720 5.330449 12.430964 0.000001 47 O 8.022544 0.187046 0.066757 -0.497367 21.830695 0.30261867E+03 0.63296396E+04 6.098441 5.249483 0.350248 2.207101 0.998646 24.614194 61.245103 0.857540 0.341483 -1.148145 -0.098926 -0.014006 0.000620 0.099915 0.076645 0.062511 0.052865 0.154140 -0.200814 -0.109411 -0.058868 0.168280 6.541027 9.267920 0.906596 0.743336 4.842163 1.160483 5.512998 0.000003 48 O 7.242719 1.609075 6.751648 -0.710737 40.967774 0.63881689E+03 0.16061350E+05 9.489454 7.846929 0.194921 2.065777 0.998140 30.298066 81.912357 0.673979 0.361455 -1.135071 -0.078173 -0.080109 -0.088207 0.142510 0.016893 -0.009136 0.030425 0.128149 -0.099043 -0.073894 -0.009121 0.083015 11.089312 7.126547 -1.855022 -1.280665 15.885882 4.736455 10.255506 -0.000002 49 O 7.606768 1.659585 4.545220 -0.651866 42.027592 0.69231148E+03 0.17725781E+05 9.700750 8.245206 -0.007326 2.026342 0.996569 29.416306 79.753628 0.649635 0.368242 -1.131974 -0.010529 -0.065687 0.027852 0.072121 0.028595 0.005161 -0.009358 0.169703 0.049828 -0.098725 0.017290 0.081435 11.037765 6.847730 -1.102650 0.989408 13.961017 -3.749247 12.304548 -0.000002 50 O 8.678481 -0.414737 3.383881 -0.494762 23.540372 0.32972600E+03 0.70490637E+04 6.485918 5.528247 0.366326 2.212153 0.998825 24.808836 62.492738 0.824280 0.347579 -1.142602 -0.015771 -0.052603 0.081617 0.098373 -0.009581 -0.003875 -0.100718 -0.157808 0.043615 -0.089147 -0.058746 0.147893 7.126581 4.337312 -0.609972 -0.122575 8.519336 -2.913109 8.523096 -0.000000 51 O -1.312783 3.540156 6.101344 -0.725130 49.631415 0.78934203E+03 0.20965360E+05 10.893356 8.859382 -0.093926 1.959667 0.997776 31.687288 88.622075 0.618438 0.372883 -1.124046 0.085972 0.018177 -0.067153 0.110595 0.010535 -0.035415 0.017336 -0.178987 -0.158079 -0.095487 -0.022392 0.117879 12.919576 18.971334 -0.452534 -5.426059 8.511916 1.152330 11.275478 -0.000002 52 O -0.864284 3.525348 3.945559 -0.663694 35.626945 0.57055664E+03 0.13913292E+05 8.584574 7.374280 0.370759 2.150279 0.998122 28.777010 76.043076 0.702754 0.357414 -1.140903 0.073247 -0.035109 0.021237 0.083957 -0.002072 0.006800 0.019968 -0.128610 0.113855 -0.083742 0.021742 0.061999 9.582306 12.193853 0.674458 2.507421 6.078894 0.819721 10.474170 -0.000009 53 O 1.584369 3.465082 3.104193 -0.500708 20.885067 0.28947886E+03 0.59797429E+04 5.870766 5.100288 0.524648 2.263994 0.999361 24.400925 60.066210 0.879907 0.336980 -1.153549 0.035823 -0.006151 0.099166 0.105617 0.006857 0.109631 0.025275 0.148659 0.181804 -0.109462 -0.054803 0.164265 6.217210 7.006531 0.056162 1.180629 3.744181 0.490030 7.900918 -0.000002 54 O -3.035668 5.190353 9.723478 -0.669306 35.236479 0.55364495E+03 0.13425319E+05 8.528566 7.262594 0.447694 2.163021 0.997106 29.302663 77.698038 0.707016 0.357259 -1.138851 -0.008020 0.093383 0.037585 0.100982 -0.008204 0.008583 -0.063321 0.158890 -0.042000 -0.112988 0.024332 0.088656 9.538822 11.914814 1.851905 1.807429 7.561245 1.927240 9.140406 -0.000001 55 O -1.026695 4.740335 8.978794 -0.659095 37.618300 0.55222833E+03 0.13376024E+05 8.929693 7.251010 0.457042 2.167771 0.998006 29.047656 76.859274 0.708253 0.357034 -1.139573 0.076357 0.103836 0.029408 0.132201 -0.054154 -0.035905 -0.024263 0.011426 0.132227 -0.089792 0.028985 0.060807 10.367947 8.849222 -1.884065 -1.734241 9.823693 5.330431 12.430926 0.000002 56 O -3.374300 7.171068 11.443042 -0.497367 21.830785 0.30262022E+03 0.63296811E+04 6.098462 5.249500 0.350242 2.207098 0.998646 24.614228 61.245260 0.857537 0.341483 -1.148145 0.098927 0.014005 -0.000620 0.099915 0.076645 0.062512 0.052865 0.154140 -0.200811 -0.109411 -0.058869 0.168280 6.541051 9.267956 0.906600 0.743340 4.842178 1.160488 5.513018 0.000005 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is -0.000068 The total net atomic charge of the unit cell is 0.000001 Accuracy of reproducing the electrostatic potential in the unit cell: The inner radius (bohr) = 5.0000 The outer radius (bohr) = 12.0000 Valid grid points have density less than (e/(bohr^3)) = 0.0001 The number of valid grid points were= 120770 The rms potential error without charges in kcal/mol is= 9.01969 The rms potential error with partial charges in kcal/mol is= 2.13573 The RRMSE value at monopole order= 0.23678 The rms potential error with partial charges and cloud penetration in kcal/mol is= 2.12500 The RRMSE value at monopole order with cloud penetration is= 0.23560 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.54225 The RRMSE value at dipole order= 0.06012 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.53699 The RRMSE value at dipole order with cloud penetration= 0.05954 ****************************************************** 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.