72 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 7.981000 0.000000 0.000000 }, { -1.065260 9.664468 0.000000 }, { 0.000000 0.000000 15.909000 }] Eu 7.209660 1.299484 5.198584 1.255655 Eu 4.229210 3.532750 13.153084 1.255659 Eu -0.293920 8.364984 10.710416 1.255660 Eu 2.686530 6.131718 2.755916 1.255660 H 7.000736 6.619774 6.171260 0.155873 H 4.557510 3.354247 4.000636 0.076160 H 3.372874 7.876928 14.125760 0.155874 H 6.881360 1.477987 11.955136 0.076162 H -0.084996 3.044694 9.737740 0.155872 H 2.358230 6.310221 11.908364 0.076157 H 3.542866 1.787540 1.783240 0.155874 H 0.034380 8.186481 3.953864 0.076158 C 6.789540 4.589656 5.859285 0.178734 C 5.088321 7.692917 4.524520 0.577166 C 6.496746 5.942681 5.714513 -0.187041 C 5.448484 6.264508 4.872927 0.161242 C 0.001331 4.100634 6.657916 0.521807 C 5.057619 4.054244 4.468838 0.273481 C 7.253175 0.093745 8.207453 0.513424 C 4.649330 0.242578 13.813785 0.178735 C 5.285289 6.803785 12.479020 0.577170 C 3.876864 8.554021 13.669013 -0.187042 C 4.925126 8.232194 12.827427 0.161241 C 3.456539 0.731600 14.612417 0.521814 C 6.381251 0.777990 12.423338 0.273477 C 4.185695 4.738489 0.252953 0.513433 C 0.126200 5.074812 10.049715 0.178744 C 1.827419 1.971551 11.384480 0.577170 C 0.418994 3.721787 10.194487 -0.187045 C 1.467256 3.399960 11.036073 0.161243 C 6.914409 5.563834 9.251084 0.521793 C 1.858121 5.610224 11.440162 0.273482 C -0.337435 9.570723 7.701547 0.513426 C 2.266410 9.421890 2.095215 0.178748 C 1.630451 2.860683 3.429980 0.577171 C 3.038876 1.110447 2.239987 -0.187047 C 1.990614 1.432274 3.081573 0.161241 C 3.459201 8.932868 1.296584 0.521800 C 0.534489 8.886478 3.485662 0.273478 C 2.730045 4.925979 15.656047 0.513429 N 6.076414 3.652202 5.237084 -0.319723 N 4.714235 5.323189 4.259476 -0.303252 N 5.362456 1.180032 13.191584 -0.319730 N 5.659375 9.173513 12.213976 -0.303249 N 0.839326 6.012266 10.671916 -0.319731 N 2.201505 4.341279 11.649524 -0.303250 N 1.553284 8.484436 2.717416 -0.319732 N 1.256365 0.490955 3.695024 -0.303249 O 0.081606 2.851018 6.822097 -0.508862 O 5.849390 8.593645 4.940699 -0.574804 O 6.422460 0.548942 7.385753 -0.435599 O 4.075459 7.860112 3.812751 -0.563972 O 5.943255 9.436387 9.383287 -0.437072 O 0.824870 4.955939 7.046255 -0.383227 O 3.376264 1.981216 14.776597 -0.508851 O 4.524220 5.903057 12.895199 -0.574815 O 5.016410 4.283292 15.340253 -0.435602 O 6.298151 6.636590 11.767251 -0.563979 O 4.430355 5.060315 1.428787 -0.437077 O 1.567740 9.540763 15.000755 -0.383222 O 6.834134 6.813450 9.086903 -0.508862 O 1.066350 1.070823 10.968301 -0.574819 O 0.493280 9.115526 8.523247 -0.435604 O 2.840281 1.804356 12.096249 -0.563977 O 0.972485 0.228081 6.525713 -0.437073 O 6.090870 4.708529 8.862745 -0.383175 O 3.539476 7.683252 1.132403 -0.508869 O 2.391520 3.761411 3.013801 -0.574814 O 1.899330 5.381176 0.568747 -0.435599 O 0.617589 3.027878 4.141749 -0.563970 O 2.485385 4.604153 14.480213 -0.437077 O 5.348000 0.123705 0.908245 -0.383200 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 Eu 7.209660 1.299484 5.198584 1.255655 222.945187 0.61642568E+04 0.25372156E+06 25.462167 22.404838 0.795442 1.908271 0.999234 96.646071 262.692202 0.487299 0.305375 -1.274627 -0.032622 -0.023998 0.009179 0.041525 0.093012 0.159896 -0.018782 0.370456 0.145266 -0.244201 -0.038875 0.283076 28.129903 20.947382 1.258793 -2.419114 38.303378 -0.161507 25.138950 0.021670 2 Eu 4.229210 3.532750 13.153084 1.255659 222.943851 0.61642111E+04 0.25371919E+06 25.462073 22.404759 0.795421 1.908267 0.999234 96.645731 262.690960 0.487299 0.305376 -1.274627 0.032618 0.024013 0.009186 0.041533 0.093010 -0.159899 0.018786 0.370452 0.145285 -0.244202 -0.038873 0.283076 28.129797 20.947342 1.258807 2.419132 38.303242 0.161543 25.138806 0.021682 3 Eu -0.293920 8.364984 10.710416 1.255660 222.944589 0.61642323E+04 0.25372030E+06 25.462136 22.404801 0.795425 1.908268 0.999234 96.645803 262.691326 0.487299 0.305376 -1.274627 0.032622 0.023991 -0.009183 0.041522 0.093007 0.159901 -0.018781 0.370453 0.145277 -0.244198 -0.038880 0.283078 28.129884 20.947364 1.258798 -2.419130 38.303359 -0.161587 25.138927 0.021698 4 Eu 2.686530 6.131718 2.755916 1.255660 222.943509 0.61642026E+04 0.25371876E+06 25.462059 22.404754 0.795411 1.908265 0.999234 96.645607 262.690615 0.487299 0.305376 -1.274627 -0.032623 -0.023999 -0.009195 0.041530 0.093005 -0.159903 0.018779 0.370444 0.145289 -0.244195 -0.038881 0.283077 28.129775 20.947333 1.258767 2.419119 38.303164 0.161524 25.138827 0.021678 5 H 7.000736 6.619774 6.171260 0.155873 1.036254 0.77592448E+01 0.76850329E+02 1.796700 1.710746 -1.415357 2.234160 0.992719 3.692318 10.956574 0.437217 1.414435 -0.680113 0.018060 0.028211 0.022331 0.040258 0.009027 0.005781 0.008737 -0.003161 -0.013766 -0.010067 -0.006521 0.016589 1.825179 1.657197 0.261427 0.265902 2.030745 0.257585 1.787594 0.001135 6 H 4.557510 3.354247 4.000636 0.076160 1.266888 0.88139972E+01 0.88244254E+02 1.895796 1.700513 -1.055045 2.358543 0.997087 3.701905 10.309859 0.497249 1.230320 -0.719239 -0.026315 -0.039691 -0.029013 0.055764 0.003356 0.003342 0.004383 -0.020816 -0.016316 -0.010091 -0.004741 0.014832 2.004961 2.055583 0.565063 0.488764 2.162678 0.465861 1.796622 -0.000011 7 H 3.372874 7.876928 14.125760 0.155874 1.036223 0.77589468E+01 0.76846642E+02 1.796668 1.710717 -1.415312 2.234186 0.992720 3.692246 10.956309 0.437219 1.414441 -0.680112 -0.018061 -0.028210 0.022331 0.040258 0.009026 -0.005782 -0.008737 -0.003159 -0.013766 -0.010067 -0.006520 0.016588 1.825145 1.657169 0.261420 -0.265895 2.030705 -0.257578 1.787562 0.001136 8 H 6.881360 1.477987 11.955136 0.076162 1.266884 0.88139729E+01 0.88243975E+02 1.895794 1.700512 -1.055035 2.358548 0.997087 3.701904 10.309864 0.497249 1.230322 -0.719239 0.026315 0.039691 -0.029013 0.055764 0.003356 -0.003342 -0.004382 -0.020816 -0.016315 -0.010092 -0.004740 0.014832 2.004959 2.055581 0.565061 -0.488763 2.162676 -0.465860 1.796621 -0.000009 9 H -0.084996 3.044694 9.737740 0.155872 1.036169 0.77584534E+01 0.76840673E+02 1.796626 1.710680 -1.415231 2.234231 0.992721 3.692147 10.956003 0.437216 1.414469 -0.680108 -0.018063 -0.028209 -0.022332 0.040258 0.009023 0.005784 0.008736 -0.003155 -0.013768 -0.010067 -0.006519 0.016586 1.825102 1.657133 0.261411 0.265884 2.030654 0.257569 1.787521 0.001136 10 H 2.358230 6.310221 11.908364 0.076157 1.266889 0.88140063E+01 0.88244392E+02 1.895800 1.700516 -1.055025 2.358551 0.997087 3.701912 10.309891 0.497248 1.230324 -0.719239 0.026315 0.039691 0.029013 0.055764 0.003356 0.003342 0.004382 -0.020816 -0.016316 -0.010092 -0.004740 0.014832 2.004965 2.055587 0.565065 0.488766 2.162683 0.465862 1.796626 -0.000008 11 H 3.542866 1.787540 1.783240 0.155874 1.036155 0.77583149E+01 0.76838942E+02 1.796609 1.710665 -1.415209 2.234243 0.992721 3.692110 10.955860 0.437219 1.414469 -0.680108 0.018064 0.028208 -0.022332 0.040258 0.009023 -0.005785 -0.008736 -0.003153 -0.013769 -0.010068 -0.006518 0.016586 1.825085 1.657118 0.261407 -0.265881 2.030633 -0.257565 1.787504 0.001135 12 H 0.034380 8.186481 3.953864 0.076158 1.266890 0.88140216E+01 0.88244614E+02 1.895803 1.700519 -1.055025 2.358551 0.997087 3.701919 10.309926 0.497247 1.230326 -0.719238 -0.026315 -0.039691 0.029013 0.055764 0.003356 -0.003342 -0.004382 -0.020816 -0.016315 -0.010091 -0.004740 0.014832 2.004969 2.055591 0.565066 -0.488767 2.162688 -0.465863 1.796629 -0.000010 13 C 6.789540 4.589656 5.859285 0.178734 32.281845 0.40010118E+03 0.92332579E+04 9.125979 6.892600 -0.400316 1.893565 0.998678 26.184249 75.114988 0.596065 0.445274 -1.044236 -0.062902 -0.012462 -0.035949 0.073514 0.013672 -0.062158 0.001250 0.026825 0.090453 -0.055036 -0.023884 0.078920 10.633702 10.761343 -2.816534 4.602230 12.267810 -1.034900 8.871952 0.012706 14 C 5.088321 7.692917 4.524520 0.577166 24.171928 0.23843927E+03 0.48532246E+04 7.521811 5.387013 0.167141 2.117944 0.999104 21.710465 59.228345 0.659332 0.456404 -1.033839 -0.016260 0.075790 -0.015549 0.079058 -0.009082 -0.080997 0.016206 0.054831 0.246457 -0.070231 -0.059857 0.130088 8.861765 9.097142 0.666196 3.464591 11.045694 -0.074439 6.442460 0.000025 15 C 6.496746 5.942681 5.714513 -0.187041 34.867476 0.47190193E+03 0.11350537E+05 9.342119 7.309427 -0.051667 1.962330 0.998961 30.013339 87.939390 0.599784 0.424567 -1.056599 -0.016166 0.001849 0.020494 0.026168 0.012645 -0.056765 0.014281 0.044563 0.092050 -0.057273 -0.019619 0.076891 10.532184 9.458606 -2.317953 4.105335 13.248687 -1.350218 8.889259 0.005831 16 C 5.448484 6.264508 4.872927 0.161242 31.019315 0.36103756E+03 0.80564093E+04 8.640902 6.379457 0.143975 2.075490 0.998937 24.924281 68.512395 0.649338 0.422714 -1.066315 -0.011400 -0.068558 0.001150 0.069509 0.013740 -0.058483 0.016786 0.047982 0.142193 -0.064810 -0.022378 0.087187 10.184774 8.853550 -1.398955 3.836550 14.039454 -1.377067 7.661317 0.003389 17 C 0.001331 4.100634 6.657916 0.521807 24.210092 0.28774072E+03 0.61773389E+04 7.732012 6.061321 -0.357561 1.928262 0.998584 23.618914 67.553759 0.595856 0.478811 -1.015097 0.056345 -0.038365 0.034496 0.076397 -0.017289 -0.063396 0.017000 0.032303 0.176351 -0.056053 -0.043409 0.099462 8.635151 8.088584 -0.635470 2.752905 10.425153 -0.171340 7.391714 -0.004390 18 C 5.057619 4.054244 4.468838 0.273481 24.614393 0.28127464E+03 0.59432629E+04 7.452043 5.671708 0.297219 2.138890 0.999715 23.772515 65.240176 0.675901 0.428873 -1.054155 0.024927 0.039663 0.018327 0.050303 0.025140 -0.068215 0.006786 0.053657 0.140022 -0.072959 -0.024288 0.097247 8.435521 9.028509 0.073975 3.757148 9.551490 0.261432 6.726564 0.003975 19 C 7.253175 0.093745 8.207453 0.513424 23.464981 0.27656019E+03 0.58516915E+04 7.472464 5.905368 0.015703 2.067031 0.998608 22.736010 63.591490 0.612180 0.472863 -1.022987 -0.092703 0.009776 0.028454 0.097463 0.041233 0.007793 0.056538 -0.152854 -0.177429 -0.077662 -0.055500 0.133162 8.283742 7.323272 -0.820849 -0.257166 5.669507 -2.357434 11.858447 0.055898 20 C 4.649330 0.242578 13.813785 0.178735 32.281797 0.40010130E+03 0.92332513E+04 9.125927 6.892572 -0.400271 1.893579 0.998678 26.184228 75.114627 0.596070 0.445270 -1.044239 0.062898 0.012462 -0.035950 0.073512 0.013672 0.062151 -0.001251 0.026821 0.090433 -0.055030 -0.023879 0.078909 10.633632 10.761279 -2.816491 -4.602200 12.267702 1.034874 8.871914 0.012703 21 C 5.285289 6.803785 12.479020 0.577170 24.171755 0.23843735E+03 0.48531748E+04 7.521769 5.386985 0.167142 2.117947 0.999104 21.710376 59.228004 0.659335 0.456403 -1.033839 0.016259 -0.075789 -0.015550 0.079058 -0.009082 0.080994 -0.016205 0.054829 0.246449 -0.070229 -0.059854 0.130082 8.861714 9.097090 0.666196 -3.464567 11.045627 0.074437 6.442426 0.000026 22 C 3.876864 8.554021 13.669013 -0.187042 34.867275 0.47189927E+03 0.11350452E+05 9.342079 7.309407 -0.051648 1.962338 0.998961 30.013189 87.938748 0.599786 0.424567 -1.056599 0.016164 -0.001851 0.020492 0.026165 0.012647 0.056763 -0.014280 0.044569 0.092050 -0.057273 -0.019617 0.076890 10.532131 9.458562 -2.317940 -4.105311 13.248607 1.350213 8.889226 0.005837 23 C 4.925126 8.232194 12.827427 0.161241 31.019296 0.36103745E+03 0.80564056E+04 8.640897 6.379456 0.143971 2.075488 0.998937 24.924270 68.512338 0.649338 0.422714 -1.066315 0.011399 0.068558 0.001149 0.069509 0.013741 0.058483 -0.016786 0.047983 0.142191 -0.064810 -0.022377 0.087187 10.184767 8.853535 -1.398951 -3.836540 14.039454 1.377064 7.661311 0.003392 24 C 3.456539 0.731600 14.612417 0.521814 24.209885 0.28773797E+03 0.61772584E+04 7.731946 6.061276 -0.357538 1.928273 0.998584 23.618706 67.552813 0.595861 0.478809 -1.015099 -0.056341 0.038372 0.034493 0.076397 -0.017288 0.063387 -0.016997 0.032298 0.176330 -0.056048 -0.043400 0.099448 8.635072 8.088514 -0.635447 -2.752877 10.425047 0.171328 7.391655 -0.004386 25 C 6.381251 0.777990 12.423338 0.273477 24.614403 0.28127474E+03 0.59432680E+04 7.452060 5.671720 0.297202 2.138885 0.999715 23.772513 65.240278 0.675898 0.428874 -1.054153 -0.024928 -0.039663 0.018327 0.050303 0.025140 0.068216 -0.006785 0.053659 0.140024 -0.072960 -0.024289 0.097249 8.435541 9.028531 0.073969 -3.757157 9.551512 -0.261428 6.726579 0.003978 26 C 4.185695 4.738489 0.252953 0.513433 23.464443 0.27655279E+03 0.58514953E+04 7.472377 5.905308 0.015709 2.067039 0.998608 22.735588 63.590086 0.612180 0.472866 -1.022985 0.092686 -0.009773 0.028449 0.097445 0.041227 -0.007785 -0.056535 -0.152826 -0.177435 -0.077665 -0.055482 0.133147 8.283644 7.323180 -0.820836 0.257159 5.669439 2.357400 11.858312 0.055905 27 C 0.126200 5.074812 10.049715 0.178744 32.281547 0.40009821E+03 0.92331678E+04 9.125914 6.892567 -0.400252 1.893588 0.998679 26.184102 75.114363 0.596067 0.445273 -1.044237 0.062885 0.012469 0.035941 0.073497 0.013672 -0.062139 0.001250 0.026815 0.090420 -0.055021 -0.023873 0.078894 10.633614 10.761254 -2.816494 4.602184 12.267691 -1.034876 8.871897 0.012708 28 C 1.827419 1.971551 11.384480 0.577170 24.171763 0.23843737E+03 0.48531746E+04 7.521761 5.386978 0.167147 2.117949 0.999104 21.710388 59.227997 0.659337 0.456402 -1.033840 0.016260 -0.075790 0.015549 0.079058 -0.009081 -0.080990 0.016205 0.054826 0.246443 -0.070227 -0.059851 0.130078 8.861707 9.097077 0.666195 3.464562 11.045624 -0.074436 6.442420 0.000025 29 C 0.418994 3.721787 10.194487 -0.187045 34.867224 0.47189946E+03 0.11350455E+05 9.342072 7.309408 -0.051626 1.962348 0.998961 30.013104 87.938426 0.599786 0.424567 -1.056599 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7.452035 5.671702 0.297222 2.138892 0.999715 23.772458 65.240060 0.675900 0.428874 -1.054154 -0.024928 -0.039661 -0.018328 0.050302 0.025140 -0.068216 0.006784 0.053659 0.140024 -0.072959 -0.024290 0.097249 8.435513 9.028493 0.073971 3.757138 9.551495 0.261431 6.726552 0.003981 33 C -0.337435 9.570723 7.701547 0.513426 23.464962 0.27655985E+03 0.58516840E+04 7.472467 5.905369 0.015710 2.067033 0.998609 22.736010 63.591546 0.612179 0.472864 -1.022986 0.092703 -0.009775 -0.028454 0.097463 0.041233 0.007793 0.056539 -0.152856 -0.177428 -0.077662 -0.055502 0.133164 8.283748 7.323273 -0.820850 -0.257164 5.669513 -2.357436 11.858457 0.055902 34 C 2.266410 9.421890 2.095215 0.178748 32.281373 0.40009615E+03 0.92331015E+04 9.125861 6.892535 -0.400224 1.893598 0.998679 26.183989 75.113781 0.596071 0.445272 -1.044239 -0.062883 -0.012469 0.035941 0.073495 0.013673 0.062135 -0.001250 0.026812 0.090410 -0.055019 -0.023870 0.078889 10.633546 10.761189 -2.816457 -4.602156 12.267595 1.034860 8.871854 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-0.002651 0.006616 -0.012262 0.132433 0.171235 -0.095773 0.035644 0.060128 10.353042 13.659290 -1.381935 -6.272077 7.379808 0.963681 10.020027 0.046035 71 O 2.485385 4.604153 14.480213 -0.437077 32.621494 0.45799433E+03 0.10586951E+05 8.150458 6.677761 0.264333 2.161923 0.997519 25.965776 67.126433 0.725709 0.365118 -1.133168 -0.040030 0.009321 0.034892 0.053914 0.018696 -0.011226 0.002969 -0.067206 0.056727 -0.049869 0.020869 0.029000 9.181419 6.058811 0.162652 1.675086 6.668122 2.295375 14.817323 0.167580 72 O 5.348000 0.123705 0.908245 -0.383200 23.664030 0.36770755E+03 0.80222108E+04 6.396625 5.858762 0.781158 2.329882 0.999229 24.957632 62.080504 0.801999 0.350058 -1.148543 -0.025966 -0.033876 0.001771 0.042719 0.003269 0.007138 -0.025343 -0.055166 -0.052760 -0.032205 -0.014210 0.046415 6.573594 6.857427 1.815279 -1.211454 6.536988 -1.369527 6.326368 0.275459 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 3.955063 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= 22230 The rms potential error without charges in kcal/mol is= 5.61973 The rms potential error with partial charges in kcal/mol is= 0.94698 The RRMSE value at monopole order= 0.16851 The rms potential error with partial charges and cloud penetration in kcal/mol is= 0.93971 The RRMSE value at monopole order with cloud penetration is= 0.16722 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.53209 The RRMSE value at dipole order= 0.09468 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.51254 The RRMSE value at dipole order with cloud penetration= 0.09120 ****************************************************** 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.