136 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 9.226000 0.000000 0.000000 }, { -4.211538 8.580891 0.000000 }, { 0.000000 0.000000 21.606000 }] Eu 2.791199 1.058195 0.185596 1.319647 Eu 4.329032 3.232250 10.988596 1.319641 Eu 2.223263 7.522696 21.420404 1.319645 Eu 0.685430 5.348641 10.617404 1.319644 Cu 6.195477 0.353704 13.952939 0.488482 Cu 0.924754 3.936741 3.149939 0.488453 Cu -1.181015 8.227187 7.653061 0.488482 Cu 4.089708 4.644150 18.456061 0.488461 H 3.386183 1.050301 14.156251 0.104536 H 1.838448 1.226209 15.804789 0.122430 H 2.452668 0.935317 18.023725 0.133028 H 1.854555 8.541419 16.764095 0.094172 H 6.086973 2.575983 18.159843 0.079969 H -1.025267 2.134068 18.855556 0.140656 H 0.051350 3.769585 20.082777 0.116953 H 5.978781 6.031508 20.080616 0.112140 H 3.734048 3.240144 3.353251 0.104535 H 5.281783 3.064236 5.001789 0.122431 H 4.667563 3.355128 7.220725 0.133030 H 1.054138 4.329918 5.961095 0.094174 H 1.033258 1.714462 7.356843 0.079969 H -1.080502 2.156378 8.052556 0.140657 H 7.068881 0.520860 9.279777 0.116956 H -3.070088 6.839828 9.277616 0.112147 H 1.628279 7.530590 7.449749 0.104538 H 3.176014 7.354682 5.801211 0.122430 H 2.561794 7.645574 3.582275 0.133029 H 3.159907 0.039472 4.841905 0.094173 H -1.072511 6.004908 3.446157 0.079968 H -3.186271 6.446823 2.750444 0.140656 H 4.963112 4.811306 1.523223 0.116954 H -0.964319 2.549383 1.525384 0.112141 H 1.280414 5.340747 18.252749 0.104533 H -0.267321 5.516655 16.604211 0.122429 H 0.346899 5.225763 14.385275 0.133027 H 3.960324 4.250973 15.644905 0.094170 H 3.981204 6.866429 14.249157 0.079968 H -3.131036 6.424513 13.553444 0.140656 H -2.054419 8.060031 12.326223 0.116953 H 8.084550 1.741063 12.328384 0.112144 C 3.634055 0.876109 15.035615 0.096710 C 2.714970 1.000532 16.018688 -0.127972 C 3.067916 0.794591 17.340976 -0.041758 C 4.332484 0.383566 17.619693 -0.049537 C 5.201769 0.249704 16.580444 0.026378 C 4.802257 0.101255 19.015441 0.585381 C 6.523327 3.196382 18.697832 0.080883 C -1.449311 2.930374 19.078098 -0.088282 C -0.829247 3.898299 19.814863 -0.041226 C -1.503681 5.110779 20.186486 -0.060651 C 6.447032 5.272958 19.814863 0.049616 C -0.845823 6.255470 20.949178 0.595088 C 2.290120 4.313614 0.743246 0.470838 C 4.994703 8.483927 0.771334 0.506564 C 3.486176 3.414337 4.232615 0.096704 C 4.405261 3.289914 5.215688 -0.127975 C 4.052315 3.495855 6.537976 -0.041755 C 2.787747 3.906880 6.816693 -0.049531 C 1.918462 4.040742 5.777444 0.026376 C 2.317974 4.189191 8.212441 0.585375 C 0.596904 1.094064 7.894832 0.080879 C -0.656458 1.360071 8.275098 -0.088281 C 7.949478 0.392147 9.011863 -0.041227 C 4.412374 7.760558 9.383486 -0.060651 C -3.538339 7.598379 9.011863 0.049615 C 3.754516 6.615867 10.146178 0.595087 C 4.830111 -0.023168 11.546246 0.470838 C -2.086010 4.387410 11.574334 0.506536 C 1.380407 7.704782 6.570385 0.096709 C 2.299492 7.580359 5.587312 -0.127973 C 1.946546 7.786300 4.265024 -0.041757 C 0.681978 8.197325 3.986307 -0.049535 C -0.187307 8.331187 5.025556 0.026377 C 0.212205 8.479636 2.590559 0.585379 C -1.508865 5.384509 2.908168 0.080883 C -2.762227 5.650517 2.527902 -0.088283 C 5.843709 4.682592 1.791137 -0.041227 C 6.518143 3.470112 1.419514 -0.060652 C -1.432570 3.307933 1.791137 0.049614 C 5.860285 2.325421 0.656822 0.595085 C 2.724342 4.267277 20.862754 0.470836 C 0.019759 0.096964 20.834666 0.506570 C 1.528286 5.166554 17.373385 0.096704 C 0.609201 5.290977 16.390312 -0.127976 C 0.962147 5.085036 15.068024 -0.041754 C 2.226715 4.674011 14.789307 -0.049533 C 3.096000 4.540149 15.828556 0.026377 C 2.696488 4.391700 13.393559 0.585375 C 4.417558 7.486827 13.711168 0.080880 C -3.555080 7.220820 13.330902 -0.088283 C -2.935016 8.188744 12.594137 -0.041226 C 0.602088 0.820333 12.222514 -0.060651 C 8.552801 0.982512 12.594137 0.049612 C 1.259946 1.965024 11.459822 0.595079 C 4.395889 0.023168 10.059754 0.470839 C 7.100472 4.193481 10.031666 0.506538 N 4.880072 0.512279 15.297048 -0.204167 N 5.841229 4.343647 19.060813 -0.217614 N 2.240159 3.778166 4.494048 -0.204164 N -2.932536 8.527689 8.257813 -0.217619 N 0.134390 8.068612 6.308952 -0.204169 N -0.826767 4.237244 2.545187 -0.217613 N 2.774303 4.802725 17.111952 -0.204167 N 7.946998 0.053202 13.348187 -0.217618 O 4.093172 0.435051 19.979068 -0.576096 O 1.684720 8.096071 19.142916 -0.570269 O -1.562086 7.175341 21.500131 -0.596675 O 0.363061 6.162796 20.951338 -0.556725 O 1.954792 3.190375 1.250987 -0.482149 O 2.285351 5.473750 1.312565 -0.522400 O 0.852479 0.443632 1.434638 -0.483764 O 4.077793 7.806895 1.218578 -0.504159 O 3.027059 3.855394 9.176068 -0.576087 O 1.223973 4.775266 8.339916 -0.570265 O 4.470779 5.695995 10.697131 -0.596689 O 2.545632 6.708541 10.148338 -0.556719 O 5.165439 1.100070 12.053987 -0.482146 O 0.623342 7.397586 12.115565 -0.522416 O 6.267752 3.846813 12.237638 -0.483775 O -1.169100 5.064442 12.021578 -0.504136 O 0.921290 8.145840 1.626932 -0.576095 O 3.329742 0.484820 2.463084 -0.570272 O 6.576548 1.405550 0.105869 -0.596662 O 4.651401 2.418095 0.654662 -0.556720 O 3.059670 5.390516 20.355013 -0.482146 O 2.729111 3.107141 20.293436 -0.522399 O 4.161983 8.137259 20.171362 -0.483766 O 0.936669 0.773996 20.387422 -0.504156 O 1.987403 4.725497 12.429932 -0.576093 O 3.790489 3.805625 13.266084 -0.570268 O 0.543683 2.884896 10.908869 -0.596665 O 2.468830 1.872350 11.457662 -0.556713 O -0.150977 7.480821 9.552013 -0.482148 O 4.391120 1.183305 9.490436 -0.522416 O -1.253290 4.734078 9.368362 -0.483781 O 6.183562 3.516449 9.584422 -0.504139 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 2.791199 1.058195 0.185596 1.319647 180.523689 0.43382174E+04 0.16582356E+06 24.685836 20.871938 0.340580 1.793989 0.999419 95.615620 262.012361 0.425526 0.376570 -1.192971 0.013620 -0.005415 -0.006207 0.015917 -0.006283 -0.012061 0.010010 -0.063933 0.136607 -0.056561 0.006768 0.049793 28.360301 30.854872 3.313248 0.752424 33.045337 1.117317 21.180694 0.015863 2 Eu 4.329032 3.232250 10.988596 1.319641 180.523424 0.43382028E+04 0.16582291E+06 24.685844 20.871926 0.340582 1.793990 0.999419 95.615687 262.012723 0.425525 0.376571 -1.192970 -0.013628 0.005411 -0.006214 0.015925 -0.006284 0.012059 -0.010007 -0.063950 0.136609 -0.056569 0.006778 0.049792 28.360347 30.855041 3.313331 -0.752424 33.045330 -1.117278 21.180671 0.015447 3 Eu 2.223263 7.522696 21.420404 1.319645 180.523727 0.43382199E+04 0.16582369E+06 24.685849 20.871951 0.340580 1.793989 0.999419 95.615705 262.012716 0.425525 0.376570 -1.192970 -0.013620 0.005411 0.006211 0.015918 -0.006282 -0.012062 0.010010 -0.063933 0.136608 -0.056561 0.006768 0.049794 28.360313 30.854918 3.313251 0.752424 33.045322 1.117316 21.180699 0.015872 4 Eu 0.685430 5.348641 10.617404 1.319644 180.523448 0.43382038E+04 0.16582293E+06 24.685830 20.871916 0.340587 1.793992 0.999419 95.615592 262.012300 0.425525 0.376570 -1.192970 0.013627 -0.005417 0.006206 0.015923 -0.006284 0.012060 -0.010006 -0.063948 0.136612 -0.056569 0.006776 0.049793 28.360331 30.855045 3.313331 -0.752409 33.045283 -1.117279 21.180666 0.015437 5 Cu 6.195477 0.353704 13.952939 0.488482 81.386329 0.14399379E+04 0.42999242E+05 16.536212 13.410411 0.782101 2.084762 0.998548 48.837555 129.971247 0.437943 0.468351 -1.097550 -0.056955 0.015778 -0.094232 0.111232 -0.018022 0.024832 -0.051678 -0.100131 0.029442 -0.063398 -0.024660 0.088058 19.298929 25.558545 -2.425462 -10.089870 9.893267 1.810843 22.444976 0.391260 6 Cu 0.924754 3.936741 3.149939 0.488453 81.388502 0.14399854E+04 0.43001015E+05 16.536458 13.410602 0.782107 2.084756 0.998548 48.838392 129.973977 0.437941 0.468349 -1.097551 0.056964 -0.015793 -0.094248 0.111252 -0.018010 -0.024817 0.051663 -0.100161 0.029372 -0.063395 -0.024651 0.088045 19.299219 25.558910 -2.425501 10.090027 9.893396 -1.810873 22.445350 0.391490 7 Cu -1.181015 8.227187 7.653061 0.488482 81.387035 0.14399516E+04 0.42999744E+05 16.536266 13.410444 0.782119 2.084765 0.998548 48.837877 129.972119 0.437944 0.468349 -1.097551 0.056968 -0.015783 0.094253 0.111257 -0.018016 0.024819 -0.051673 -0.100149 0.029398 -0.063394 -0.024660 0.088053 19.299003 25.558653 -2.425474 -10.089927 9.893293 1.810852 22.445063 0.391162 8 Cu 4.089708 4.644150 18.456061 0.488461 81.388625 0.14399868E+04 0.43001059E+05 16.536454 13.410591 0.782121 2.084759 0.998548 48.838477 129.974133 0.437942 0.468348 -1.097552 -0.056968 0.015793 0.094254 0.111259 -0.018014 -0.024812 0.051664 -0.100145 0.029382 -0.063386 -0.024656 0.088042 19.299221 25.558920 -2.425502 10.090045 9.893390 -1.810876 22.445354 0.391520 9 H 3.386183 1.050301 14.156251 0.104536 0.975040 0.67183850E+01 0.64272731E+02 1.726743 1.590312 -1.281785 2.273938 0.994429 3.781051 11.074693 0.453538 1.411663 -0.679548 -0.013614 0.010931 -0.042023 0.045506 -0.008218 0.003945 -0.003339 0.015907 0.027011 -0.016036 0.002975 0.013061 1.797692 1.503513 -0.069128 0.306745 1.403125 -0.153303 2.486437 0.000250 10 H 1.838448 1.226209 15.804789 0.122430 0.985093 0.71061912E+01 0.67168299E+02 1.590233 1.526577 -0.735913 2.536468 0.999851 3.186867 8.520504 0.526923 1.229792 -0.721975 -0.036936 0.009157 -0.006136 0.038546 -0.007041 -0.001946 -0.002088 0.030871 0.020226 -0.020558 0.006658 0.013899 1.593942 2.012852 -0.191821 0.220003 1.344116 -0.041618 1.424859 0.000027 11 H 2.452668 0.935317 18.023725 0.133028 0.957199 0.67362976E+01 0.63889353E+02 1.656615 1.557936 -1.075391 2.387470 0.997438 3.428687 9.699759 0.477958 1.351168 -0.693456 -0.027000 0.008429 0.030089 0.041296 -0.007861 -0.003300 0.001737 0.013264 -0.000152 -0.010263 -0.001247 0.011510 1.692432 1.748873 -0.108141 -0.459797 1.351649 0.074815 1.976774 0.000697 12 H 1.854555 8.541419 16.764095 0.094172 1.266619 0.10013205E+02 0.10427665E+03 1.947289 1.862146 -1.300391 2.250466 0.995287 3.850375 11.207222 0.452904 1.298630 -0.704298 0.044518 -0.015094 0.013734 0.048972 -0.007411 0.003106 0.003859 0.024386 -0.035708 -0.015078 -0.005262 0.020341 1.948195 2.327410 -0.300567 0.150062 1.684700 -0.044892 1.832474 0.001190 13 H 6.086973 2.575983 18.159843 0.079969 1.160790 0.84230385E+01 0.84407992E+02 1.866144 1.725715 -1.187106 2.299365 0.994894 3.853440 11.175787 0.460989 1.325868 -0.697310 -0.012403 -0.037266 -0.020596 0.044349 -0.005317 0.003491 0.010696 -0.006327 -0.003839 -0.013196 0.000641 0.012556 1.921693 1.834366 0.446896 0.410304 2.077138 0.499176 1.853576 0.000492 14 H -1.025267 2.134068 18.855556 0.140656 0.983322 0.70299553E+01 0.66985535E+02 1.655802 1.570506 -0.909045 2.471586 0.999085 3.284987 9.133700 0.488562 1.315703 -0.702293 0.016738 -0.036697 -0.002185 0.040393 -0.004176 0.001894 0.012424 -0.000206 -0.020785 -0.015957 0.003462 0.012495 1.676115 1.586346 -0.366267 -0.067747 2.058780 0.150488 1.383220 0.000788 15 H 0.051350 3.769585 20.082777 0.116953 0.893371 0.63930423E+01 0.60387655E+02 1.627875 1.552430 -1.193804 2.319645 0.995142 3.674878 10.684900 0.458689 1.413668 -0.679513 0.037228 -0.011075 0.012375 0.040764 -0.004272 0.003932 0.002726 0.009635 -0.007698 -0.008177 -0.000287 0.008464 1.655813 2.156030 -0.064103 0.225953 1.400346 -0.018317 1.411062 0.000189 16 H 5.978781 6.031508 20.080616 0.112140 1.014528 0.74651429E+01 0.73355163E+02 1.774825 1.679391 -1.362236 2.238703 0.993714 3.857367 11.466677 0.439963 1.416762 -0.678642 -0.020392 0.035965 0.015188 0.044045 -0.004908 -0.004782 0.001113 -0.006440 -0.019338 -0.009118 -0.000673 0.009791 1.799441 1.781586 -0.390850 -0.099671 2.136888 0.268136 1.479848 0.000099 17 H 3.734048 3.240144 3.353251 0.104535 0.975044 0.67184193E+01 0.64273131E+02 1.726746 1.590315 -1.281781 2.273938 0.994429 3.781060 11.074720 0.453538 1.411661 -0.679548 0.013614 -0.010932 -0.042023 0.045505 -0.008218 -0.003945 0.003339 0.015907 0.027010 -0.016036 0.002975 0.013061 1.797695 1.503516 -0.069128 -0.306746 1.403128 0.153305 2.486442 0.000307 18 H 5.281783 3.064236 5.001789 0.122431 0.985094 0.71062086E+01 0.67168496E+02 1.590233 1.526578 -0.735911 2.536468 0.999851 3.186872 8.520516 0.526923 1.229790 -0.721975 0.036936 -0.009157 -0.006135 0.038546 -0.007041 0.001946 0.002088 0.030871 0.020226 -0.020558 0.006658 0.013899 1.593943 2.012852 -0.191822 -0.220003 1.344117 0.041619 1.424859 0.000033 19 H 4.667563 3.355128 7.220725 0.133030 0.957205 0.67363519E+01 0.63890075E+02 1.656629 1.557949 -1.075415 2.387460 0.997437 3.428710 9.699879 0.477952 1.351179 -0.693454 0.026999 -0.008429 0.030090 0.041296 -0.007862 0.003299 -0.001737 0.013262 -0.000151 -0.010263 -0.001246 0.011510 1.692447 1.748889 -0.108143 0.459803 1.351660 -0.074816 1.976793 0.000618 20 H 1.054138 4.329918 5.961095 0.094174 1.266634 0.10013363E+02 0.10427878E+03 1.947308 1.862163 -1.300410 2.250457 0.995286 3.850411 11.207377 0.452901 1.298634 -0.704297 -0.044517 0.015094 0.013734 0.048972 -0.007410 -0.003107 -0.003859 0.024385 -0.035708 -0.015078 -0.005262 0.020340 1.948214 2.327433 -0.300571 -0.150064 1.684715 0.044892 1.832493 0.001147 21 H 1.033258 1.714462 7.356843 0.079969 1.160789 0.84230308E+01 0.84407882E+02 1.866141 1.725712 -1.187101 2.299366 0.994894 3.853440 11.175779 0.460990 1.325866 -0.697310 0.012403 0.037266 -0.020595 0.044349 -0.005317 -0.003491 -0.010697 -0.006326 -0.003839 -0.013197 0.000641 0.012556 1.921690 1.834365 0.446895 -0.410304 2.077134 -0.499174 1.853573 0.000434 22 H -1.080502 2.156378 8.052556 0.140657 0.983341 0.70301408E+01 0.66987836E+02 1.655832 1.570532 -0.909083 2.471567 0.999085 3.285036 9.133913 0.488555 1.315712 -0.702291 -0.016738 0.036696 -0.002184 0.040392 -0.004175 -0.001894 -0.012423 -0.000205 -0.020782 -0.015956 0.003463 0.012494 1.676146 1.586374 -0.366277 0.067749 2.058823 -0.150492 1.383242 0.000706 23 H 7.068881 0.520860 9.279777 0.116956 0.893368 0.63930084E+01 0.60387257E+02 1.627870 1.552425 -1.193804 2.319646 0.995142 3.674869 10.684868 0.458689 1.413668 -0.679513 -0.037228 0.011075 0.012376 0.040764 -0.004272 -0.003932 -0.002726 0.009635 -0.007697 -0.008177 -0.000287 0.008464 1.655808 2.156023 -0.064101 -0.225952 1.400342 0.018316 1.411058 0.000099 24 H -3.070088 6.839828 9.277616 0.112147 1.014509 0.74649716E+01 0.73353087E+02 1.774806 1.679375 -1.362225 2.238712 0.993714 3.857328 11.466545 0.439964 1.416767 -0.678642 0.020391 -0.035966 0.015189 0.044046 -0.004908 0.004783 -0.001114 -0.006440 -0.019339 -0.009119 -0.000673 0.009792 1.799421 1.781566 -0.390843 0.099669 2.136863 -0.268131 1.479834 0.000010 25 H 1.628279 7.530590 7.449749 0.104538 0.975041 0.67183914E+01 0.64272798E+02 1.726742 1.590311 -1.281783 2.273938 0.994429 3.781051 11.074689 0.453538 1.411661 -0.679548 0.013614 -0.010931 0.042023 0.045506 -0.008218 0.003945 -0.003339 0.015907 0.027010 -0.016036 0.002975 0.013061 1.797691 1.503513 -0.069128 0.306745 1.403125 -0.153303 2.486435 0.000243 26 H 3.176014 7.354682 5.801211 0.122430 0.985092 0.71061908E+01 0.67168309E+02 1.590234 1.526578 -0.735916 2.536467 0.999851 3.186867 8.520511 0.526922 1.229795 -0.721974 0.036937 -0.009157 0.006136 0.038546 -0.007041 -0.001946 -0.002088 0.030871 0.020226 -0.020558 0.006659 0.013899 1.593944 2.012854 -0.191822 0.220003 1.344118 -0.041618 1.424860 0.000006 27 H 2.561794 7.645574 3.582275 0.133029 0.957196 0.67362665E+01 0.63888989E+02 1.656612 1.557933 -1.075387 2.387472 0.997438 3.428679 9.699734 0.477958 1.351170 -0.693456 0.026999 -0.008429 -0.030090 0.041296 -0.007861 -0.003300 0.001737 0.013264 -0.000151 -0.010263 -0.001247 0.011510 1.692429 1.748870 -0.108140 -0.459796 1.351647 0.074815 1.976770 0.000688 28 H 3.159907 0.039472 4.841905 0.094173 1.266629 0.10013309E+02 0.10427803E+03 1.947301 1.862156 -1.300407 2.250459 0.995286 3.850396 11.207308 0.452903 1.298631 -0.704297 -0.044517 0.015094 -0.013735 0.048972 -0.007411 0.003107 0.003859 0.024386 -0.035710 -0.015078 -0.005262 0.020341 1.948206 2.327423 -0.300569 0.150063 1.684709 -0.044892 1.832485 0.001173 29 H -1.072511 6.004908 3.446157 0.079968 1.160787 0.84230117E+01 0.84407646E+02 1.866140 1.725711 -1.187102 2.299367 0.994894 3.853433 11.175757 0.460990 1.325868 -0.697310 0.012404 0.037266 0.020596 0.044348 -0.005317 0.003491 0.010696 -0.006326 -0.003839 -0.013197 0.000641 0.012555 1.921690 1.834363 0.446895 0.410303 2.077134 0.499175 1.853572 0.000480 30 H -3.186271 6.446823 2.750444 0.140656 0.983324 0.70299710E+01 0.66985719E+02 1.655804 1.570507 -0.909045 2.471585 0.999085 3.284991 9.133712 0.488562 1.315702 -0.702293 -0.016738 0.036697 0.002185 0.040393 -0.004176 0.001894 0.012423 -0.000206 -0.020785 -0.015957 0.003462 0.012495 1.676117 1.586347 -0.366267 -0.067747 2.058782 0.150488 1.383221 0.000775 31 H 4.963112 4.811306 1.523223 0.116954 0.893374 0.63930635E+01 0.60387909E+02 1.627877 1.552432 -1.193808 2.319642 0.995141 3.674885 10.684927 0.458688 1.413668 -0.679513 -0.037228 0.011075 -0.012375 0.040764 -0.004272 0.003932 0.002727 0.009635 -0.007698 -0.008177 -0.000287 0.008464 1.655815 2.156034 -0.064103 0.225953 1.400348 -0.018317 1.411064 0.000186 32 H -0.964319 2.549383 1.525384 0.112141 1.014529 0.74651517E+01 0.73355274E+02 1.774826 1.679392 -1.362239 2.238702 0.993714 3.857369 11.466686 0.439963 1.416762 -0.678642 0.020392 -0.035965 -0.015188 0.044045 -0.004908 -0.004782 0.001113 -0.006440 -0.019337 -0.009118 -0.000673 0.009791 1.799442 1.781587 -0.390851 -0.099671 2.136889 0.268136 1.479849 0.000100 33 H 1.280414 5.340747 18.252749 0.104533 0.975045 0.67184282E+01 0.64273237E+02 1.726748 1.590316 -1.281781 2.273938 0.994429 3.781063 11.074731 0.453537 1.411661 -0.679548 -0.013614 0.010932 0.042023 0.045505 -0.008218 -0.003945 0.003339 0.015908 0.027011 -0.016036 0.002976 0.013061 1.797697 1.503518 -0.069129 -0.306746 1.403129 0.153305 2.486445 0.000311 34 H -0.267321 5.516655 16.604211 0.122429 0.985093 0.71061955E+01 0.67168335E+02 1.590232 1.526576 -0.735910 2.536469 0.999851 3.186869 8.520503 0.526923 1.229790 -0.721975 -0.036936 0.009157 0.006135 0.038546 -0.007041 0.001946 0.002088 0.030871 0.020226 -0.020558 0.006658 0.013899 1.593941 2.012850 -0.191822 -0.220003 1.344116 0.041618 1.424858 0.000051 35 H 0.346899 5.225763 14.385275 0.133027 0.957208 0.67363808E+01 0.63890429E+02 1.656635 1.557953 -1.075421 2.387457 0.997437 3.428718 9.699913 0.477951 1.351181 -0.693454 -0.026999 0.008429 -0.030090 0.041296 -0.007862 0.003299 -0.001737 0.013262 -0.000150 -0.010263 -0.001246 0.011510 1.692453 1.748895 -0.108143 0.459807 1.351663 -0.074817 1.976801 0.000630 36 H 3.960324 4.250973 15.644905 0.094170 1.266644 0.10013462E+02 0.10428011E+03 1.947322 1.862176 -1.300424 2.250451 0.995286 3.850431 11.207469 0.452898 1.298639 -0.704296 0.044517 -0.015094 -0.013735 0.048972 -0.007411 -0.003107 -0.003859 0.024385 -0.035709 -0.015078 -0.005262 0.020340 1.948228 2.327452 -0.300574 -0.150066 1.684726 0.044893 1.832507 0.001165 37 H 3.981204 6.866429 14.249157 0.079968 1.160784 0.84229846E+01 0.84407284E+02 1.866135 1.725707 -1.187092 2.299371 0.994895 3.853427 11.175724 0.460991 1.325865 -0.697310 -0.012403 -0.037266 0.020595 0.044349 -0.005317 -0.003491 -0.010696 -0.006327 -0.003839 -0.013197 0.000641 0.012556 1.921684 1.834358 0.446893 -0.410302 2.077126 -0.499172 1.853567 0.000449 38 H -3.131036 6.424513 13.553444 0.140656 0.983346 0.70301832E+01 0.66988339E+02 1.655837 1.570537 -0.909087 2.471564 0.999085 3.285046 9.133947 0.488554 1.315712 -0.702291 0.016737 -0.036696 0.002184 0.040392 -0.004175 -0.001894 -0.012423 -0.000205 -0.020782 -0.015957 0.003463 0.012494 1.676151 1.586378 -0.366279 0.067749 2.058829 -0.150493 1.383246 0.000721 39 H -2.054419 8.060031 12.326223 0.116953 0.893368 0.63930150E+01 0.60387336E+02 1.627872 1.552427 -1.193801 2.319647 0.995142 3.674871 10.684876 0.458689 1.413669 -0.679513 0.037228 -0.011075 -0.012375 0.040764 -0.004272 -0.003932 -0.002726 0.009635 -0.007698 -0.008177 -0.000287 0.008464 1.655809 2.156026 -0.064101 -0.225952 1.400343 0.018316 1.411059 0.000103 40 H 8.084550 1.741063 12.328384 0.112144 1.014512 0.74649979E+01 0.73353406E+02 1.774809 1.679378 -1.362226 2.238711 0.993714 3.857334 11.466565 0.439964 1.416767 -0.678642 -0.020391 0.035965 -0.015189 0.044046 -0.004908 0.004782 -0.001114 -0.006440 -0.019338 -0.009118 -0.000673 0.009791 1.799425 1.781570 -0.390845 0.099669 2.136868 -0.268132 1.479836 0.000016 41 C 3.634055 0.876109 15.035615 0.096710 25.503548 0.33869111E+03 0.75504710E+04 7.835518 6.364480 -0.063605 2.007776 0.998360 26.237212 75.708814 0.612608 0.448491 -1.035001 0.048734 -0.005828 0.027833 0.056424 0.012383 0.022460 0.001185 -0.069215 -0.052344 -0.045402 -0.000519 0.045921 8.466408 9.218334 -1.678117 0.029472 4.818690 -0.518654 11.362198 -0.002207 42 C 2.714970 1.000532 16.018688 -0.127972 28.580084 0.39899526E+03 0.91686504E+04 8.061195 6.637298 0.371835 2.108663 0.999796 28.128564 79.589783 0.643757 0.414044 -1.067188 0.010011 0.002576 0.024155 0.026274 -0.013323 -0.005422 -0.005492 0.031026 -0.033604 -0.020372 -0.005954 0.026327 8.619125 8.743229 -1.296230 0.238504 4.838735 -0.631639 12.275411 0.000575 43 C 3.067916 0.794591 17.340976 -0.041758 28.560429 0.39107197E+03 0.89863252E+04 8.244246 6.709627 0.047759 2.014326 0.999570 27.787882 79.915816 0.617461 0.431689 -1.050858 0.003575 -0.000339 -0.012903 0.013393 0.014333 -0.007881 0.000802 -0.047695 -0.072258 -0.028797 -0.011098 0.039895 8.890287 8.961706 -1.672326 0.640333 5.133262 -0.945421 12.575892 -0.001053 44 C 4.332484 0.383566 17.619693 -0.049537 35.023602 0.43503933E+03 0.10177099E+05 9.307429 6.963604 0.099614 2.042742 0.999486 27.167932 76.614871 0.626383 0.417995 -1.068667 -0.024380 0.001516 -0.022143 0.032970 0.007076 -0.012189 0.005604 -0.024040 -0.073609 -0.030664 0.004338 0.026325 10.880255 9.504485 -1.759391 0.920625 5.696694 -1.541936 17.439585 0.003470 45 C 5.201769 0.249704 16.580444 0.026378 29.408762 0.37593515E+03 0.86020433E+04 8.479896 6.615056 -0.069358 1.966957 0.999716 28.171722 82.351685 0.613242 0.436501 -1.042057 -0.029195 0.012133 -0.037535 0.049076 0.012525 0.044537 0.005448 -0.038359 -0.143550 -0.073293 0.021604 0.051689 9.566119 8.062174 -1.299638 -0.577820 5.205933 -0.706169 15.430250 0.003666 46 C 4.802257 0.101255 19.015441 0.585381 21.884163 0.24199987E+03 0.49885406E+04 7.239151 5.545207 -0.000440 2.061029 0.999364 22.445381 63.455308 0.623586 0.476488 -1.013633 0.012057 -0.008426 0.055876 0.057780 0.065403 0.003587 0.002545 -0.068690 -0.140907 -0.051144 -0.046325 0.097469 8.263507 7.155400 -1.721986 0.161397 5.470770 -0.772389 12.164351 -0.000986 47 C 6.523327 3.196382 18.697832 0.080883 25.408808 0.34985025E+03 0.78467968E+04 7.719628 6.392581 0.062971 2.033416 0.999146 26.709860 76.797503 0.623439 0.438028 -1.043238 -0.018040 0.029058 0.056070 0.065678 0.019708 -0.024481 0.006241 -0.086707 0.059296 -0.065024 0.027210 0.037814 8.175206 9.935207 -0.493311 2.048879 8.548446 1.937751 6.041966 0.004301 48 C -1.449311 2.930374 19.078098 -0.088282 26.651150 0.37899453E+03 0.86447038E+04 7.844916 6.577874 0.088790 2.035753 0.998723 27.707416 79.508735 0.627219 0.428124 -1.052560 0.000625 -0.011629 0.044413 0.045914 0.007614 -0.005481 0.000113 -0.005997 -0.004373 -0.010052 0.000249 0.009803 8.256935 9.883670 -0.281781 1.834666 9.004314 1.706121 5.882821 0.001760 49 C -0.829247 3.898299 19.814863 -0.041226 29.058075 0.43707030E+03 0.10347099E+05 8.468427 7.194868 -0.138811 1.954117 0.998200 28.570079 83.945153 0.582523 0.444146 -1.041328 -0.027110 -0.007622 0.013854 0.031385 -0.000422 -0.015770 -0.035889 0.002182 0.032330 -0.037970 -0.004337 0.042307 8.938339 9.910821 0.288657 1.515024 10.401396 2.477445 6.502800 0.002334 50 C -1.503681 5.110779 20.186486 -0.060651 33.624662 0.45914786E+03 0.10853445E+05 8.971711 7.090733 0.176482 2.059852 0.999405 27.435256 76.994531 0.631001 0.410640 -1.076728 0.010311 -0.039008 -0.010899 0.041794 -0.000098 -0.012666 -0.024286 0.017551 -0.005281 -0.031135 0.005444 0.025692 10.066661 11.714250 1.520901 2.476264 11.527555 3.336625 6.958177 0.005006 51 C 6.447032 5.272958 19.814863 0.049616 26.717854 0.35700015E+03 0.80773505E+04 8.043910 6.515639 -0.067504 1.986320 0.999177 27.414736 80.123641 0.607056 0.445940 -1.034774 -0.026715 -0.042708 -0.018846 0.053785 0.019163 -0.046922 -0.032838 -0.068521 0.062582 -0.069192 -0.004860 0.074051 8.744162 11.055282 0.650942 2.421896 8.709522 2.524978 6.467680 0.000767 52 C -0.845823 6.255470 20.949178 0.595088 21.173325 0.24463631E+03 0.50543483E+04 7.059849 5.576344 -0.007443 2.059203 0.999364 22.448310 63.444653 0.621946 0.476661 -1.013986 0.027191 0.048714 0.032718 0.064676 -0.000130 0.006497 -0.067795 -0.043395 0.184420 -0.054896 -0.047939 0.102835 7.840520 9.356005 0.539415 0.306033 8.632144 2.427775 5.533412 -0.000697 53 C 2.290120 4.313614 0.743246 0.470838 24.278447 0.30804043E+03 0.67300709E+04 7.692531 6.227873 -0.056106 2.016713 0.999252 24.460847 70.689297 0.593733 0.472175 -1.018152 -0.027632 -0.003104 0.085158 0.089582 -0.021069 0.056910 -0.012525 0.151032 -0.200322 -0.084517 -0.044511 0.129028 8.498760 5.461517 0.376014 -1.526921 10.819869 -0.479907 9.214895 0.018141 54 C 4.994703 8.483927 0.771334 0.506564 22.483100 0.26461267E+03 0.55683285E+04 7.275850 5.781883 -0.050492 2.032156 0.999217 23.326452 66.258331 0.614374 0.473761 -1.016827 -0.002234 -0.018622 0.093108 0.094978 -0.083931 -0.008886 0.011458 -0.067376 -0.168734 -0.062492 -0.057260 0.119752 8.020150 10.155354 3.051849 0.081145 6.662699 -0.483053 7.242397 0.048693 55 C 3.486176 3.414337 4.232615 0.096704 25.503716 0.33869354E+03 0.75505377E+04 7.835542 6.364495 -0.063588 2.007779 0.998360 26.237332 75.709188 0.612608 0.448489 -1.035001 -0.048735 0.005827 0.027834 0.056425 0.012383 -0.022460 -0.001184 -0.069213 -0.052338 -0.045401 -0.000517 0.045919 8.466437 9.218372 -1.678124 -0.029472 4.818702 0.518657 11.362237 -0.002101 56 C 4.405261 3.289914 5.215688 -0.127975 28.580207 0.39899727E+03 0.91687075E+04 8.061212 6.637310 0.371842 2.108663 0.999796 28.128654 79.590070 0.643758 0.414043 -1.067189 -0.010012 -0.002576 0.024156 0.026276 -0.013324 0.005423 0.005492 0.031028 -0.033604 -0.020374 -0.005955 0.026329 8.619145 8.743247 -1.296234 -0.238498 4.838743 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-0.095053 2.033907 0.993328 27.603223 74.556271 0.653051 0.373860 -1.125483 0.007045 0.026728 -0.007109 0.028540 0.005942 -0.001853 0.042846 0.005572 -0.067657 -0.052965 0.013843 0.039123 10.206132 7.772961 0.829954 1.612129 13.877228 1.928306 8.968206 0.070494 134 O 4.391120 1.183305 9.490436 -0.522416 38.872999 0.64431001E+03 0.16205011E+05 9.136636 7.958382 0.210423 2.109085 0.996469 28.311096 76.105310 0.660641 0.368626 -1.131543 0.002527 -0.006180 0.009979 0.012006 -0.010055 -0.047110 -0.053626 -0.011293 -0.227613 -0.112129 0.045310 0.066820 9.861152 6.846038 -0.357284 0.420785 14.475385 -1.576369 8.262032 0.035176 135 O -1.253290 4.734078 9.368362 -0.483781 35.032541 0.51242599E+03 0.12226835E+05 8.607146 7.147961 0.056462 2.086059 0.995029 26.970788 71.685408 0.686529 0.373908 -1.122360 -0.024873 -0.030346 -0.025727 0.046919 -0.009357 -0.032337 -0.021140 0.003031 -0.177903 -0.074807 0.032625 0.042182 9.442705 12.914127 2.910532 -2.377507 8.298553 -1.251229 7.115435 0.103186 136 O 6.183562 3.516449 9.584422 -0.504139 35.999577 0.52344731E+03 0.12505040E+05 8.660485 7.130945 0.345393 2.181248 0.996001 26.738869 70.165943 0.703787 0.364294 -1.134335 0.036748 0.016337 -0.032441 0.051670 -0.003106 0.024496 0.009355 -0.006094 -0.176447 -0.066338 0.032527 0.033811 9.703787 13.248715 3.867382 1.823999 9.221630 1.612932 6.641017 0.090851 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 3.716609 The total net atomic charge of the unit cell is -0.000004 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= 4744 The rms potential error without charges in kcal/mol is= 4.30152 The rms potential error with partial charges in kcal/mol is= 1.04854 The RRMSE value at monopole order= 0.24376 The rms potential error with partial charges and cloud penetration in kcal/mol is= 1.04844 The RRMSE value at monopole order with cloud penetration is= 0.24374 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.31269 The RRMSE value at dipole order= 0.07269 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.30184 The RRMSE value at dipole order with cloud penetration= 0.07017 ****************************************************** 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.