64 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 10.400500 0.000000 0.000000 }, { -3.455421 10.072376 0.000000 }, { -0.911761 -4.117417 12.963399 }] Er 2.763348 0.886780 10.525243 2.154695 Er -0.150094 -0.261789 2.418711 2.076549 Er 3.269970 5.068179 2.438156 2.154691 Er 6.183412 6.216748 10.544688 2.076552 H 6.434352 1.327652 1.429863 0.137723 H 6.376202 -0.612666 11.905586 0.125128 H -0.305916 0.041328 7.404694 0.131460 H -0.401034 4.627307 11.533536 0.137721 H -0.342884 6.567625 1.057813 0.125130 H 6.339234 5.913631 5.558705 0.131460 C 1.485393 5.158421 12.020960 -0.003944 C 5.683088 -4.106446 12.890804 -0.062845 C 5.939525 0.791710 0.852992 -0.133140 C 2.097385 4.218929 11.008518 0.635478 C 7.175758 -4.073861 12.838950 0.715600 C 8.120913 6.077761 0.754470 0.008638 C 7.289534 5.133506 0.115374 -0.042882 C 6.931908 0.000248 12.332081 -0.133003 C 7.544541 7.288345 1.420789 0.594913 C 5.795945 5.146882 0.339641 0.747170 C 0.239772 -1.869473 7.680814 -0.080986 C -0.369852 -0.808046 7.031348 -0.112502 C -3.291212 6.916024 7.124684 -0.060740 C 0.992740 -1.569244 8.939560 0.705076 C -2.644746 5.686418 7.710630 0.633341 C 4.547925 0.796538 0.942439 -0.003942 C 3.805651 -0.010971 0.072595 -0.062846 C 0.093793 5.163249 12.110407 -0.133136 C 3.935933 1.736030 1.954881 0.635478 C 2.312981 -0.043556 0.124449 0.715601 C -2.087595 -0.122802 12.208929 0.008635 C -1.256216 0.821453 12.848025 -0.042880 C -0.898590 5.954711 0.631318 -0.133007 C -1.511223 -1.333386 11.542610 0.594913 C 0.237373 0.808077 12.623758 0.747170 C 5.793546 7.824432 5.282585 -0.080987 C 6.403170 6.763005 5.932051 -0.112502 C 9.324530 -0.961065 5.838715 -0.060740 C 5.040578 7.524203 4.023839 0.705077 C 8.678064 0.268541 5.252769 0.633342 O 8.674871 0.317416 0.954106 -0.682095 O 4.279217 5.781332 11.750025 -0.683818 O 2.488762 3.103748 11.446681 -0.751607 O 2.075516 4.572183 9.810700 -0.587732 O 4.139433 1.030278 12.298377 -0.762456 O 5.407228 5.102571 1.519310 -0.622791 O 6.713572 7.981719 0.772619 -0.630417 O -2.449901 7.658318 2.555086 -0.636368 O 0.911181 -2.375537 9.898851 -0.653693 O 1.664406 -0.507653 8.974561 -0.749176 O -3.043557 5.246978 8.815111 -0.750543 O -1.801817 5.133319 6.991161 -0.525031 O -2.641553 5.637543 12.009293 -0.682096 O 1.754101 0.173627 1.213374 -0.683819 O 3.544556 2.851211 1.516718 -0.751608 O 3.957802 1.382776 3.152699 -0.587732 O 1.893885 4.924681 0.665022 -0.762455 O 0.626090 0.852388 11.444089 -0.622793 O -0.680254 -2.026760 12.190780 -0.630416 O 8.483219 -1.703359 10.408313 -0.636368 O 5.122137 8.330496 3.064548 -0.653693 O 4.368912 6.462612 3.988838 -0.749174 O 9.076875 0.707981 4.148288 -0.750543 O 7.835135 0.821640 5.972238 -0.525035 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 2.763348 0.886780 10.525243 2.154695 70.399968 0.13706351E+04 0.38239153E+05 11.233011 9.871968 2.472431 2.582902 0.998997 64.687161 138.732651 0.823385 0.266635 -1.335867 0.006990 0.000880 -0.014904 0.016485 -0.092597 -0.039076 -0.164825 0.101006 0.264605 -0.233170 0.046745 0.186425 12.522237 13.300732 2.320679 2.604244 12.846049 3.301638 11.419929 0.000034 2 Er -0.150094 -0.261789 2.418711 2.076549 90.985916 0.19173349E+04 0.58025998E+05 13.378647 11.798796 2.182217 2.478247 0.999947 67.134580 148.718112 0.743315 0.272276 -1.332281 -0.015171 0.049371 0.006802 0.052095 0.048081 0.134622 -0.025984 -0.008871 -0.362540 -0.201415 0.060005 0.141410 15.105893 15.341364 0.332958 -4.995131 12.763583 -1.063363 17.212731 0.000027 3 Er 3.269970 5.068179 2.438156 2.154691 70.400081 0.13706384E+04 0.38239271E+05 11.233024 9.871982 2.472420 2.582898 0.998997 64.687209 138.732817 0.823384 0.266635 -1.335866 -0.006989 -0.000878 0.014901 0.016482 -0.092599 -0.039075 -0.164825 0.101005 0.264609 -0.233170 0.046745 0.186426 12.522247 13.300747 2.320676 2.604241 12.846058 3.301633 11.419937 0.000030 4 Er 6.183412 6.216748 10.544688 2.076552 90.985435 0.19173229E+04 0.58025538E+05 13.378591 11.798752 2.182217 2.478247 0.999947 67.134532 148.717845 0.743317 0.272275 -1.332282 0.015169 -0.049376 -0.006800 0.052099 0.048082 0.134622 -0.025985 -0.008873 -0.362533 -0.201414 0.060006 0.141408 15.105823 15.341291 0.332962 -4.995098 12.763529 -1.063365 17.212650 0.000019 5 H 6.434352 1.327652 1.429863 0.137723 0.959558 0.70331463E+01 0.66961020E+02 1.626635 1.568910 -0.872341 2.488098 0.999241 3.258826 9.029677 0.490181 1.312434 -0.703386 0.020303 0.020493 0.032549 0.043493 0.003807 0.002198 0.013085 -0.003451 0.009314 -0.011768 -0.003959 0.015727 1.646057 1.746139 0.192334 0.218829 1.628606 0.257884 1.563427 0.000028 6 H 6.376202 -0.612666 11.905586 0.125128 1.192970 0.92061357E+01 0.93993066E+02 1.898055 1.807984 -1.093574 2.371919 0.996524 3.591932 10.393250 0.450551 1.331506 -0.699058 -0.018351 -0.027389 -0.018450 0.037780 0.004949 -0.000329 0.011726 0.000188 -0.017566 -0.014579 0.001960 0.012619 1.931633 2.066025 0.345462 0.172534 2.106309 0.314319 1.622564 0.000039 7 H -0.305916 0.041328 7.404694 0.131460 1.092697 0.82072555E+01 0.81073511E+02 1.768034 1.691355 -0.935954 2.454183 0.998535 3.351518 9.405801 0.474375 1.307082 -0.705328 -0.000069 0.038370 0.017082 0.042001 -0.000792 0.003585 0.004128 -0.027586 0.003403 -0.015249 0.000745 0.014504 1.788705 1.435710 0.017331 0.157099 2.119752 0.312983 1.810654 0.000015 8 H -0.401034 4.627307 11.533536 0.137721 0.959562 0.70331744E+01 0.66961327E+02 1.626636 1.568911 -0.872335 2.488099 0.999241 3.258830 9.029679 0.490182 1.312430 -0.703387 -0.020303 -0.020493 -0.032549 0.043493 0.003807 0.002198 0.013084 -0.003452 0.009313 -0.011768 -0.003959 0.015727 1.646058 1.746140 0.192335 0.218829 1.628607 0.257885 1.563428 0.000030 9 H -0.342884 6.567625 1.057813 0.125130 1.192966 0.92060972E+01 0.93992601E+02 1.898053 1.807982 -1.093579 2.371918 0.996524 3.591926 10.393238 0.450551 1.331509 -0.699058 0.018352 0.027389 0.018450 0.037780 0.004949 -0.000329 0.011725 0.000189 -0.017567 -0.014579 0.001961 0.012618 1.931630 2.066022 0.345461 0.172533 2.106306 0.314318 1.622562 0.000040 10 H 6.339234 5.913631 5.558705 0.131460 1.092699 0.82072690E+01 0.81073683E+02 1.768037 1.691357 -0.935957 2.454182 0.998535 3.351519 9.405808 0.474375 1.307083 -0.705328 0.000068 -0.038371 -0.017082 0.042001 -0.000791 0.003586 0.004128 -0.027585 0.003401 -0.015249 0.000745 0.014504 1.788708 1.435712 0.017331 0.157099 2.119756 0.312985 1.810656 0.000015 11 C 1.485393 5.158421 12.020960 -0.003944 37.873455 0.44749981E+03 0.10536052E+05 9.817948 7.065211 -0.079855 1.983397 0.998883 27.193673 76.774313 0.621917 0.418301 -1.069152 -0.017106 0.027716 0.009912 0.034045 -0.007801 0.012347 -0.036852 -0.027679 0.036297 -0.028339 -0.021473 0.049812 11.906200 16.627050 -1.127238 -0.976727 10.282774 4.528352 8.808776 0.000013 12 C 5.683088 -4.106446 12.890804 -0.062845 39.520653 0.45541549E+03 0.10769131E+05 10.101591 7.105440 0.188293 2.064673 0.999454 27.680504 78.309424 0.623057 0.415724 -1.070843 -0.047962 -0.001064 0.010882 0.049193 -0.006380 0.002594 -0.009826 -0.006819 0.104160 -0.024745 -0.012133 0.036877 12.784398 21.368141 -0.117694 -0.456136 8.690322 3.345560 8.294730 -0.000009 13 C 5.939525 0.791710 0.852992 -0.133140 34.962008 0.44335585E+03 0.10508361E+05 9.414427 7.107330 0.089143 2.002074 0.999608 29.654329 86.506554 0.604828 0.427260 -1.053976 -0.006692 -0.030826 0.011557 0.033594 0.004820 0.024372 -0.004211 -0.033758 0.086697 -0.040776 0.003090 0.037686 11.182622 17.856907 -2.150963 -1.785720 8.241806 2.871167 7.449151 -0.000048 14 C 2.097385 4.218929 11.008518 0.635478 22.535079 0.25611558E+03 0.54131525E+04 7.645555 5.900368 -0.678609 1.830126 0.997642 23.669028 70.194642 0.568510 0.509746 -0.985949 0.024460 -0.046735 0.006448 0.053141 0.072390 0.056122 -0.031582 0.183444 -0.220977 -0.128304 -0.033435 0.161739 8.536860 5.957084 -2.405212 -0.846862 10.753224 0.049688 8.900270 0.000130 15 C 7.175758 -4.073861 12.838950 0.715600 20.258651 0.21995034E+03 0.44703854E+04 7.228307 5.507458 -0.448671 1.943502 0.997845 21.620930 62.658282 0.582742 0.517141 -0.983460 0.074015 -0.008363 0.001192 0.074496 -0.007405 0.001748 -0.015132 -0.217465 -0.105726 -0.091391 -0.036627 0.128017 8.559065 13.211576 0.200918 -0.208896 4.519122 0.252776 7.946495 0.000145 16 C 8.120913 6.077761 0.754470 0.008638 38.231360 0.43025156E+03 0.10019945E+05 9.897018 6.931859 0.023704 2.026347 0.998926 26.638356 74.530532 0.627993 0.418802 -1.070000 0.024807 -0.025317 -0.014202 0.038184 0.005702 0.007730 -0.025181 -0.013340 0.126392 -0.034348 -0.017714 0.052063 12.421484 15.647702 -2.603025 -1.807736 14.332657 4.785992 7.284094 -0.000005 17 C 7.289534 5.133506 0.115374 -0.042882 39.572018 0.44987685E+03 0.10587812E+05 10.077327 7.049011 0.058218 2.029247 0.998912 27.249819 76.486233 0.628347 0.414185 -1.073645 0.046225 -0.007046 -0.004588 0.046983 -0.007291 0.007130 -0.032709 -0.016316 0.083179 -0.027293 -0.021826 0.049119 12.689789 18.996274 -1.091365 -1.761670 11.862158 3.892892 7.210935 -0.000006 18 C 6.931908 0.000248 12.332081 -0.133003 35.650271 0.43449518E+03 0.10272485E+05 9.558658 7.047591 0.048011 1.991436 0.999134 29.825120 87.617272 0.604349 0.428675 -1.050442 0.022122 0.004547 0.014111 0.026631 0.014750 0.001696 -0.010804 -0.048471 0.061187 -0.038928 0.009466 0.029462 11.512083 16.363296 -3.101399 -2.291995 11.393221 3.612970 6.779731 -0.000072 19 C 7.544541 7.288345 1.420789 0.594913 21.947996 0.25835469E+03 0.54208860E+04 7.369778 5.786693 -0.226407 1.982166 0.998953 22.894427 65.593805 0.600588 0.486044 -1.007232 -0.014450 0.020147 0.026880 0.036568 0.076189 -0.043958 -0.058760 0.113640 -0.057045 -0.102662 -0.031039 0.133701 8.510036 7.014785 -3.104447 -0.143092 10.548334 2.630710 7.966989 0.000124 20 C 5.795945 5.146882 0.339641 0.747170 19.925225 0.21773758E+03 0.44208886E+04 7.190535 5.522680 -0.664051 1.874500 0.997203 21.517342 62.633374 0.574291 0.525288 -0.978151 -0.074732 0.007028 0.007537 0.075439 -0.014496 0.019543 -0.003631 -0.232917 -0.150770 -0.099754 -0.042853 0.142608 8.305265 12.537065 -0.011625 0.080922 4.511328 0.032989 7.867403 0.000145 21 C 0.239772 -1.869473 7.680814 -0.080986 41.268022 0.47757397E+03 0.11447433E+05 10.409636 7.288242 0.051755 2.010506 0.999367 28.485308 81.585603 0.612636 0.417096 -1.068149 -0.005337 0.007298 -0.057581 0.058287 -0.001785 -0.010118 0.008364 0.042609 -0.037410 -0.022829 -0.007431 0.030260 13.178769 8.302411 -0.489813 6.406868 11.878781 1.188981 19.355115 -0.000003 22 C -0.369852 -0.808046 7.031348 -0.112502 37.135707 0.44754890E+03 0.10689901E+05 9.961284 7.252059 -0.162746 1.923359 0.998902 30.179673 89.940884 0.581915 0.440670 -1.040272 -0.014748 -0.025310 0.002436 0.029395 0.014898 -0.027153 0.023030 0.002584 -0.086451 -0.052895 0.022487 0.030408 12.132050 8.241822 -1.643008 6.280450 10.277179 -1.395571 17.877148 -0.000030 23 C -3.291212 6.916024 7.124684 -0.060740 42.123360 0.49761442E+03 0.12051981E+05 10.506580 7.442880 -0.134181 1.937500 0.999088 28.976880 83.446367 0.605787 0.417465 -1.067827 0.011695 0.048225 -0.056598 0.075271 0.011708 -0.008211 0.001213 0.023142 -0.034425 -0.016165 -0.007495 0.023659 12.866139 8.105126 -2.321076 5.405150 13.788241 -1.019211 16.705049 -0.000002 24 C 0.992740 -1.569244 8.939560 0.705076 22.293942 0.23084224E+03 0.47361876E+04 7.594450 5.583392 -0.491384 1.916938 0.998292 21.902477 63.222725 0.589495 0.506422 -0.991255 0.060406 0.036801 0.045103 0.083890 -0.117188 -0.070540 0.012790 0.029921 -0.154244 -0.118448 -0.043520 0.161968 9.086024 6.523932 2.314825 2.561261 8.267285 -0.271828 12.466856 0.000083 25 C -2.644746 5.686418 7.710630 0.633341 23.454628 0.25171242E+03 0.52545306E+04 7.704390 5.766492 -0.438145 1.920378 0.998104 22.608837 64.903724 0.592280 0.495393 -1.001054 0.018897 -0.068847 0.052746 0.088764 0.085466 0.110786 0.033655 -0.016001 -0.044695 -0.128912 -0.027617 0.156530 8.803486 6.715264 -2.629349 -1.290772 8.639562 -1.846548 11.055631 0.000067 26 C 4.547925 0.796538 0.942439 -0.003942 37.873531 0.44750072E+03 0.10536081E+05 9.817966 7.065221 -0.079862 1.983394 0.998883 27.193708 76.774487 0.621916 0.418301 -1.069151 0.017106 -0.027716 -0.009913 0.034044 -0.007802 0.012349 -0.036851 -0.027678 0.036296 -0.028339 -0.021472 0.049811 11.906224 16.627092 -1.127238 -0.976729 10.282790 4.528359 8.808791 -0.000001 27 C 3.805651 -0.010971 0.072595 -0.062846 39.520735 0.45541658E+03 0.10769164E+05 10.101605 7.105448 0.188294 2.064672 0.999454 27.680540 78.309561 0.623057 0.415724 -1.070843 0.047962 0.001064 -0.010882 0.049192 -0.006381 0.002595 -0.009825 -0.006818 0.104156 -0.024745 -0.012131 0.036876 12.784417 21.368179 -0.117690 -0.456135 8.690332 3.345563 8.294741 0.000000 28 C 0.093793 5.163249 12.110407 -0.133136 34.961859 0.44335371E+03 0.10508296E+05 9.414396 7.107310 0.089152 2.002078 0.999608 29.654255 86.506241 0.604829 0.427259 -1.053977 0.006692 0.030825 -0.011557 0.033593 0.004820 0.024372 -0.004212 -0.033761 0.086693 -0.040777 0.003092 0.037685 11.182581 17.856831 -2.150952 -1.785710 8.241781 2.871159 7.449131 -0.000059 29 C 3.935933 1.736030 1.954881 0.635478 22.535053 0.25611520E+03 0.54131421E+04 7.645548 5.900362 -0.678606 1.830127 0.997642 23.669004 70.194539 0.568511 0.509745 -0.985950 -0.024459 0.046736 -0.006448 0.053142 0.072390 0.056122 -0.031581 0.183446 -0.220975 -0.128303 -0.033436 0.161739 8.536851 5.957079 -2.405210 -0.846861 10.753215 0.049687 8.900260 0.000139 30 C 2.312981 -0.043556 0.124449 0.715601 20.258640 0.21995020E+03 0.44703825E+04 7.228307 5.507459 -0.448672 1.943502 0.997845 21.620933 62.658317 0.582742 0.517141 -0.983460 -0.074015 0.008365 -0.001193 0.074496 -0.007405 0.001748 -0.015132 -0.217466 -0.105728 -0.091391 -0.036627 0.128018 8.559065 13.211578 0.200919 -0.208895 4.519122 0.252776 7.946496 0.000138 31 C -2.087595 -0.122802 12.208929 0.008635 38.231351 0.43025165E+03 0.10019946E+05 9.897012 6.931857 0.023702 2.026346 0.998926 26.638358 74.530500 0.627994 0.418801 -1.070001 -0.024807 0.025317 0.014202 0.038185 0.005702 0.007730 -0.025181 -0.013340 0.126397 -0.034349 -0.017715 0.052064 12.421474 15.647693 -2.603022 -1.807735 14.332643 4.785985 7.284088 -0.000011 32 C -1.256216 0.821453 12.848025 -0.042880 39.571920 0.44987562E+03 0.10587775E+05 10.077307 7.048999 0.058222 2.029248 0.998912 27.249779 76.486061 0.628348 0.414184 -1.073645 -0.046226 0.007046 0.004587 0.046984 -0.007290 0.007130 -0.032709 -0.016316 0.083178 -0.027293 -0.021826 0.049119 12.689763 18.996234 -1.091367 -1.761670 11.862133 3.892883 7.210922 -0.000002 33 C -0.898590 5.954711 0.631318 -0.133007 35.650354 0.43449632E+03 0.10272520E+05 9.558679 7.047605 0.048005 1.991434 0.999134 29.825151 87.617429 0.604348 0.428675 -1.050442 -0.022123 -0.004548 -0.014111 0.026631 0.014750 0.001695 -0.010806 -0.048473 0.061185 -0.038929 0.009466 0.029463 11.512111 16.363342 -3.101414 -2.292006 11.393246 3.612979 6.779745 -0.000077 34 C -1.511223 -1.333386 11.542610 0.594913 21.947979 0.25835450E+03 0.54208793E+04 7.369769 5.786688 -0.226399 1.982169 0.998953 22.894391 65.593625 0.600589 0.486044 -1.007233 0.014449 -0.020147 -0.026880 0.036568 0.076189 -0.043958 -0.058760 0.113640 -0.057044 -0.102662 -0.031039 0.133701 8.510023 7.014776 -3.104441 -0.143090 10.548315 2.630702 7.966979 0.000126 35 C 0.237373 0.808077 12.623758 0.747170 19.925232 0.21773766E+03 0.44208897E+04 7.190530 5.522677 -0.664050 1.874500 0.997203 21.517336 62.633308 0.574292 0.525287 -0.978152 0.074732 -0.007030 -0.007537 0.075440 -0.014497 0.019543 -0.003630 -0.232918 -0.150771 -0.099755 -0.042854 0.142608 8.305260 12.537055 -0.011627 0.080921 4.511325 0.032989 7.867399 0.000147 36 C 5.793546 7.824432 5.282585 -0.080987 41.268007 0.47757409E+03 0.11447435E+05 10.409628 7.288240 0.051756 2.010506 0.999367 28.485308 81.585556 0.612637 0.417096 -1.068150 0.005335 -0.007298 0.057583 0.058288 -0.001785 -0.010118 0.008363 0.042610 -0.037411 -0.022829 -0.007432 0.030261 13.178754 8.302401 -0.489815 6.406856 11.878771 1.188977 19.355091 0.000004 37 C 6.403170 6.763005 5.932051 -0.112502 37.135595 0.44754746E+03 0.10689857E+05 9.961258 7.252043 -0.162744 1.923360 0.998902 30.179625 89.940660 0.581916 0.440669 -1.040272 0.014748 0.025310 -0.002435 0.029395 0.014898 -0.027152 0.023031 0.002588 -0.086461 -0.052896 0.022486 0.030410 12.132014 8.241795 -1.643000 6.280423 10.277159 -1.395559 17.877087 -0.000032 38 C 9.324530 -0.961065 5.838715 -0.060740 42.123348 0.49761421E+03 0.12051974E+05 10.506576 7.442876 -0.134183 1.937500 0.999088 28.976874 83.446325 0.605788 0.417465 -1.067827 -0.011695 -0.048226 0.056598 0.075271 0.011710 -0.008210 0.001211 0.023142 -0.034428 -0.016164 -0.007497 0.023660 12.866135 8.105126 -2.321081 5.405150 13.788233 -1.019215 16.705044 -0.000005 39 C 5.040578 7.524203 4.023839 0.705077 22.293904 0.23084187E+03 0.47361758E+04 7.594429 5.583380 -0.491377 1.916940 0.998292 21.902429 63.222457 0.589497 0.506420 -0.991256 -0.060407 -0.036800 -0.045102 0.083890 -0.117188 -0.070541 0.012790 0.029921 -0.154242 -0.118449 -0.043520 0.161968 9.085997 6.523915 2.314820 2.561249 8.267264 -0.271828 12.466812 0.000080 40 C 8.678064 0.268541 5.252769 0.633342 23.454555 0.25171140E+03 0.52545045E+04 7.704377 5.766482 -0.438145 1.920379 0.998104 22.608801 64.903614 0.592280 0.495394 -1.001054 -0.018897 0.068846 -0.052746 0.088764 0.085468 0.110786 0.033655 -0.015998 -0.044701 -0.128912 -0.027619 0.156531 8.803473 6.715257 -2.629345 -1.290771 8.639546 -1.846544 11.055616 0.000065 41 O 8.674871 0.317416 0.954106 -0.682095 42.581022 0.68603791E+03 0.17573780E+05 9.800555 8.222364 0.031341 2.031126 0.995534 29.992011 82.072823 0.647012 0.369553 -1.127844 -0.078560 0.010331 -0.057829 0.098094 -0.000559 0.022460 -0.004916 -0.148722 0.046190 -0.086988 0.019807 0.067181 11.027691 12.899188 -0.909467 5.183858 7.374198 -1.227925 12.809686 -0.000053 42 O 4.279217 5.781332 11.750025 -0.683818 42.973319 0.70006285E+03 0.18024389E+05 9.885283 8.320623 0.069731 2.042786 0.995142 30.071807 82.506209 0.641470 0.370857 -1.126828 -0.080616 -0.029818 0.058290 0.103855 -0.003422 -0.019970 -0.011930 -0.161910 0.019007 -0.088540 0.008813 0.079727 11.218299 14.157019 1.750467 -5.387228 7.626521 -0.645744 11.871356 -0.000046 43 O 2.488762 3.103748 11.446681 -0.751607 54.464776 0.84660174E+03 0.22904041E+05 11.576420 9.165161 0.060529 1.994320 0.996728 32.982893 93.373841 0.608472 0.372077 -1.123640 -0.006530 0.130054 0.096548 0.162105 0.033295 0.086589 -0.066102 0.089470 -0.300767 -0.164985 0.036665 0.128320 13.433375 9.528657 -4.288444 1.045245 23.179369 -2.393446 7.592100 -0.000055 44 O 2.075516 4.572183 9.810700 -0.587732 36.815241 0.62257879E+03 0.15652172E+05 8.927338 7.893533 0.079941 2.023851 0.997592 30.414572 83.956081 0.649151 0.375301 -1.117305 -0.041463 0.056603 -0.003868 0.070271 0.106571 0.057881 -0.120116 0.196892 0.196623 -0.236623 0.110847 0.125776 9.191322 6.331423 0.015119 -0.233855 7.254289 -2.086102 13.988253 -0.000055 45 O 4.139433 1.030278 12.298377 -0.762456 53.439786 0.82873331E+03 0.22341198E+05 11.505027 9.126688 -0.126385 1.942215 0.997428 32.812936 93.269953 0.602798 0.376915 -1.118020 0.060026 0.061998 0.121279 0.148847 -0.025551 0.056392 -0.009579 -0.175777 -0.212066 -0.119098 -0.009433 0.128532 13.411459 19.113195 -0.875266 7.981593 8.086282 -0.599653 13.034899 -0.000056 46 O 5.407228 5.102571 1.519310 -0.622791 34.055381 0.56855663E+03 0.13882732E+05 8.355787 7.428586 0.357676 2.157116 0.995664 28.483930 75.858886 0.689184 0.363974 -1.133243 0.103673 -0.010138 -0.013741 0.105070 0.004682 0.018845 -0.001433 -0.180024 0.072256 -0.104938 0.026830 0.078108 8.779270 8.917343 0.857504 -3.109375 6.471210 0.301600 10.949257 -0.000047 47 O 6.713572 7.981719 0.772619 -0.630417 39.689416 0.70190024E+03 0.18087648E+05 9.393580 8.370309 0.053807 2.034766 0.995571 30.000862 82.408980 0.634981 0.374316 -1.123960 -0.023920 -0.046765 -0.025328 0.058315 -0.005038 0.013708 -0.074552 0.123282 -0.157115 -0.119173 0.028339 0.090833 10.366413 10.982884 -4.177278 1.505390 12.604315 -1.567173 7.512042 -0.000042 48 O -2.449901 7.658318 2.555086 -0.636368 30.374559 0.52605159E+03 0.12589070E+05 7.623878 7.058470 0.671073 2.240280 0.998404 28.762809 75.664373 0.720637 0.355160 -1.140996 0.023358 -0.079847 -0.001334 0.083204 0.082784 -0.008740 0.000324 0.059580 0.169470 -0.116388 0.051064 0.065324 7.911839 5.962014 -0.100474 0.274412 6.855386 2.064280 10.918116 -0.000062 49 O 0.911181 -2.375537 9.898851 -0.653693 42.609050 0.68840546E+03 0.17671054E+05 9.844942 8.273521 -0.002083 2.012109 0.997250 30.184911 83.014848 0.639912 0.372879 -1.123956 0.074948 0.012047 -0.016537 0.077690 -0.103194 -0.085204 -0.027747 -0.042689 -0.015326 -0.151797 0.032631 0.119165 11.089543 7.165242 0.862772 -0.817788 10.538875 -4.811392 15.564512 -0.000045 50 O 1.664406 -0.507653 8.974561 -0.749176 44.387360 0.67178491E+03 0.17148476E+05 10.021708 8.068123 0.295779 2.083998 0.998118 31.543364 86.659437 0.660336 0.363367 -1.130639 -0.111886 -0.091936 -0.098161 0.174947 -0.052757 -0.063274 0.027835 -0.027678 -0.128450 -0.086181 -0.016558 0.102739 11.379331 10.454287 5.801808 2.705830 13.799063 3.354055 9.884642 -0.000033 51 O -3.043557 5.246978 8.815111 -0.750543 43.954843 0.66925341E+03 0.17064346E+05 9.894678 8.033224 0.268459 2.069407 0.998523 31.648457 86.842099 0.664334 0.361593 -1.132249 0.144163 -0.059823 -0.093924 0.182164 0.058806 0.023743 0.023996 -0.000529 0.167049 -0.086648 0.007376 0.079272 11.255710 6.909876 -0.033490 -2.842010 8.554712 -2.602694 18.302542 -0.000029 52 O -1.801817 5.133319 6.991161 -0.525031 28.702062 0.42305902E+03 0.95852550E+04 7.313311 6.271604 0.638878 2.242486 0.998957 27.183607 69.524916 0.775382 0.348648 -1.146566 -0.029983 -0.023700 0.037043 0.053224 0.037106 0.007074 0.088948 0.100545 -0.010822 -0.121442 0.032178 0.089264 7.759731 8.049221 -3.011693 -2.510470 7.426224 1.908027 7.803748 -0.000016 53 O -2.641553 5.637543 12.009293 -0.682096 42.581031 0.68603816E+03 0.17573787E+05 9.800553 8.222363 0.031345 2.031127 0.995534 29.992024 82.072845 0.647013 0.369553 -1.127844 0.078559 -0.010330 0.057829 0.098095 -0.000557 0.022460 -0.004916 -0.148722 0.046184 -0.086987 0.019805 0.067182 11.027687 12.899178 -0.909464 5.183855 7.374196 -1.227925 12.809688 -0.000049 54 O 1.754101 0.173627 1.213374 -0.683819 42.973465 0.70006565E+03 0.18024481E+05 9.885311 8.320644 0.069722 2.042782 0.995142 30.071851 82.506416 0.641469 0.370857 -1.126827 0.080617 0.029820 -0.058290 0.103856 -0.003420 -0.019971 -0.011930 -0.161913 0.019010 -0.088542 0.008814 0.079727 11.218334 14.157072 1.750478 -5.387249 7.626543 -0.645750 11.871388 -0.000050 55 O 3.544556 2.851211 1.516718 -0.751608 54.464575 0.84659788E+03 0.22903908E+05 11.576387 9.165136 0.060538 1.994324 0.996728 32.982832 93.373564 0.608474 0.372076 -1.123640 0.006530 -0.130054 -0.096547 0.162105 0.033296 0.086590 -0.066102 0.089471 -0.300769 -0.164987 0.036664 0.128322 13.433336 9.528630 -4.288432 1.045243 23.179298 -2.393442 7.592081 -0.000052 56 O 3.957802 1.382776 3.152699 -0.587732 36.815309 0.62258031E+03 0.15652222E+05 8.927358 7.893550 0.079939 2.023851 0.997592 30.414563 83.956124 0.649150 0.375302 -1.117304 0.041464 -0.056600 0.003869 0.070270 0.106568 0.057880 -0.120112 0.196903 0.196634 -0.236623 0.110845 0.125778 9.191342 6.331437 0.015119 -0.233856 7.254304 -2.086104 13.988285 -0.000055 57 O 1.893885 4.924681 0.665022 -0.762455 53.439722 0.82873218E+03 0.22341160E+05 11.505017 9.126681 -0.126385 1.942216 0.997428 32.812917 93.269874 0.602798 0.376914 -1.118020 -0.060026 -0.061997 -0.121279 0.148847 -0.025551 0.056394 -0.009579 -0.175778 -0.212071 -0.119100 -0.009432 0.128532 13.411445 19.113172 -0.875267 7.981582 8.086275 -0.599654 13.034887 -0.000051 58 O 0.626090 0.852388 11.444089 -0.622793 34.055444 0.56855792E+03 0.13882770E+05 8.355793 7.428591 0.357684 2.157117 0.995664 28.483979 75.859018 0.689184 0.363973 -1.133243 -0.103673 0.010136 0.013742 0.105069 0.004681 0.018845 -0.001433 -0.180026 0.072257 -0.104939 0.026830 0.078109 8.779277 8.917349 0.857503 -3.109378 6.471214 0.301603 10.949267 -0.000051 59 O -0.680254 -2.026760 12.190780 -0.630416 39.689261 0.70189677E+03 0.18087535E+05 9.393555 8.370287 0.053809 2.034768 0.995571 30.000795 82.408717 0.634982 0.374316 -1.123960 0.023921 0.046764 0.025328 0.058315 -0.005038 0.013709 -0.074551 0.123285 -0.157123 -0.119174 0.028338 0.090836 10.366384 10.982852 -4.177265 1.505385 12.604276 -1.567171 7.512023 -0.000041 60 O 8.483219 -1.703359 10.408313 -0.636368 30.374383 0.52604763E+03 0.12588949E+05 7.623840 7.058436 0.671091 2.240287 0.998404 28.762753 75.664094 0.720640 0.355159 -1.140997 -0.023358 0.079846 0.001334 0.083203 0.082787 -0.008743 0.000324 0.059584 0.169470 -0.116392 0.051064 0.065328 7.911798 5.961986 -0.100471 0.274411 6.855349 2.064266 10.918059 -0.000063 61 O 5.122137 8.330496 3.064548 -0.653693 42.608989 0.68840448E+03 0.17671021E+05 9.844929 8.273513 -0.002087 2.012107 0.997250 30.184904 83.014788 0.639913 0.372879 -1.123956 -0.074948 -0.012047 0.016537 0.077690 -0.103193 -0.085205 -0.027747 -0.042688 -0.015329 -0.151797 0.032632 0.119165 11.089526 7.165236 0.862770 -0.817787 10.538856 -4.811377 15.564487 -0.000046 62 O 4.368912 6.462612 3.988838 -0.749174 44.386950 0.67177762E+03 0.17148239E+05 10.021635 8.068071 0.295795 2.084005 0.998118 31.543260 86.658948 0.660339 0.363367 -1.130640 0.111885 0.091937 0.098162 0.174947 -0.052758 -0.063275 0.027834 -0.027679 -0.128446 -0.086181 -0.016558 0.102739 11.379242 10.454209 5.801757 2.705800 13.798959 3.354018 9.884559 -0.000034 63 O 9.076875 0.707981 4.148288 -0.750543 43.954919 0.66925455E+03 0.17064384E+05 9.894695 8.033235 0.268452 2.069405 0.998523 31.648457 86.842143 0.664333 0.361594 -1.132248 -0.144163 0.059823 0.093924 0.182163 0.058808 0.023744 0.023996 -0.000526 0.167054 -0.086651 0.007377 0.079274 11.255733 6.909889 -0.033492 -2.842022 8.554722 -2.602693 18.302587 -0.000027 64 O 7.835135 0.821640 5.972238 -0.525035 28.702321 0.42306368E+03 0.95853888E+04 7.313363 6.271646 0.638863 2.242480 0.998957 27.183690 69.525277 0.775378 0.348649 -1.146565 0.029981 0.023699 -0.037045 0.053225 0.037109 0.007075 0.088953 0.100548 -0.010832 -0.121448 0.032179 0.089269 7.759789 8.049281 -3.011721 -2.510492 7.426279 1.908043 7.803806 -0.000018 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 0.000249 The total net atomic charge of the unit cell is -0.000000 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= 67729 The rms potential error without charges in kcal/mol is= 15.53517 The rms potential error with partial charges in kcal/mol is= 2.49264 The RRMSE value at monopole order= 0.16045 The rms potential error with partial charges and cloud penetration in kcal/mol is= 2.48017 The RRMSE value at monopole order with cloud penetration is= 0.15965 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.79657 The RRMSE value at dipole order= 0.05128 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.78382 The RRMSE value at dipole order with cloud penetration= 0.05045 ****************************************************** 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.