100 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 7.012200 0.000000 0.000000 }, { 0.000000 11.124100 0.000000 }, { -2.890778 -5.561998 19.037895 }] Er -1.112588 -3.335578 14.100036 2.091869 Er 1.727910 2.226446 4.937859 2.091649 Er 5.234010 8.897680 4.937859 2.091870 Er 2.393512 3.335656 14.100036 2.091648 H 0.626822 -3.245961 18.851324 0.124460 H -0.078327 4.213856 17.297831 0.113634 H 2.124741 4.958040 10.371845 0.100201 H 1.741332 5.347377 8.098721 0.120322 H -0.067903 -2.341598 9.050615 0.112429 H 0.368515 -2.673090 11.293279 0.099957 H -0.011500 2.316038 0.186571 0.125985 H 0.693649 9.775864 1.740064 0.115418 H 5.502781 -0.604015 8.666050 0.101897 H -1.126010 -0.214665 10.939174 0.117870 H 0.683225 3.220454 9.987280 0.112309 H 0.246807 2.888950 7.744616 0.100245 H 3.494600 8.808063 0.186571 0.124459 H 4.199749 1.348246 1.740064 0.113633 H 1.996681 0.604062 8.666050 0.100201 H 2.380090 0.214725 10.939174 0.120322 H 4.189325 7.903700 9.987280 0.112428 H 3.752907 8.235192 7.744616 0.099957 H -2.879278 3.246064 18.851324 0.125983 H 3.427773 -4.213762 17.297831 0.115417 H -1.381359 6.166117 10.371845 0.101897 H 5.247432 5.776767 8.098721 0.117870 H 3.438197 2.341648 9.050615 0.112308 H 3.874615 2.673152 11.293279 0.100245 C -0.215591 -4.361714 16.543931 0.614168 C 0.211799 -4.980211 17.834700 -0.002374 C 0.628582 -4.172598 18.927475 -0.101498 C 0.206573 4.752265 17.998426 -0.096896 C 1.374300 6.267352 12.515512 0.694786 C 1.225527 6.603296 11.080055 -0.054765 C 1.666066 5.723377 10.109122 -0.087829 C 1.437920 5.953642 8.734586 -0.108464 C 0.759332 7.090524 8.350021 0.008829 C 0.369858 8.006040 9.317146 -0.097360 C 0.609186 7.805810 10.668836 -0.105174 C 0.436988 7.316339 6.903141 0.626345 C 0.830913 1.200297 2.493964 0.612550 C 0.403523 0.581794 1.203195 -0.001836 C -0.013260 1.389400 0.110420 -0.102935 C 0.408749 10.314268 1.039469 -0.099465 C -0.758978 0.705286 6.522383 0.693290 C -0.610205 1.041237 7.957840 -0.053868 C -1.050744 0.161324 8.928773 -0.091351 C -0.822598 0.391596 10.303309 -0.103607 C -0.144010 1.528481 10.687874 0.008352 C 0.245464 2.443991 9.720749 -0.097156 C 0.006136 2.243754 8.369059 -0.106115 C 0.178334 1.754304 12.134754 0.621130 C 4.337013 9.923816 2.493964 0.614168 C 3.909623 10.542313 1.203195 -0.002376 C 3.492840 9.734700 0.110420 -0.101480 C 3.914849 0.809837 1.039469 -0.096877 C 2.747122 -0.705250 6.522383 0.694786 C 2.895895 -1.041194 7.957840 -0.054765 C 2.455356 -0.161275 8.928773 -0.087830 C 2.683502 -0.391540 10.303309 -0.108465 C 3.362090 -1.528422 10.687874 0.008830 C 3.751564 -2.443938 9.720749 -0.097360 C 3.512236 -2.243708 8.369059 -0.105174 C 3.684434 -1.754237 12.134754 0.626345 C 3.290509 4.361805 16.543931 0.612549 C 3.717899 4.980308 17.834700 -0.001840 C -2.877518 4.172702 18.927475 -0.102909 C 3.712673 -4.752166 17.998426 -0.099438 C 4.880400 4.856816 12.515512 0.693290 C 4.731627 4.520865 11.080055 -0.053869 C 5.172166 5.400778 10.109122 -0.091350 C 4.944020 5.170506 8.734586 -0.103607 C 4.265432 4.033621 8.350021 0.008353 C 3.875958 3.118111 9.317146 -0.097155 C 4.115286 3.318348 10.668836 -0.106114 C 3.943088 3.807798 6.903141 0.621130 O -0.884859 6.077139 15.710071 -0.672497 O 0.013755 -3.160312 16.285015 -0.672219 O 0.925443 7.082751 13.402678 -0.689484 O 1.963439 5.196102 12.801081 -0.649878 O -0.617232 7.989347 6.655648 -0.765234 O 1.176851 6.823539 6.015975 -0.603629 O 1.500181 0.515055 3.327824 -0.671300 O 0.601567 2.401701 2.752880 -0.671775 O -0.310121 1.520680 5.635217 -0.689054 O 5.664083 -0.365966 6.236814 -0.648468 O 1.232554 2.427312 12.382247 -0.762056 O -0.561529 1.261509 13.021920 -0.601448 O 5.006281 -0.515037 3.327824 -0.672496 O 4.107667 8.722414 2.752880 -0.672219 O 3.195979 -1.520649 5.635217 -0.689484 O 2.157983 0.366000 6.236814 -0.649877 O 4.738654 -2.427245 12.382247 -0.765232 O 2.944571 -1.261437 13.021920 -0.603631 O 2.621241 5.047047 15.710071 -0.671300 O 3.519855 3.160401 16.285015 -0.671775 O 4.431543 4.041422 13.402678 -0.689053 O -1.542661 5.928068 12.801081 -0.648468 O 2.888868 3.134790 6.655648 -0.762056 O 4.682951 4.300593 6.015975 -0.601449 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 -1.112588 -3.335578 14.100036 2.091869 84.254758 0.17295043E+04 0.51141547E+05 12.801164 11.225944 2.065490 2.444350 0.999897 66.863356 147.650011 0.758051 0.273247 -1.327662 -0.001007 0.024267 -0.021406 0.032375 0.112270 -0.138668 0.078621 0.047034 -0.313052 -0.238158 0.054311 0.183847 14.532238 13.060080 -2.679475 3.819466 11.773789 -3.246935 18.762845 0.000027 2 Er 1.727910 2.226446 4.937859 2.091649 84.254515 0.17296024E+04 0.51145159E+05 12.800947 11.226229 2.068034 2.444982 0.999903 66.866797 147.658482 0.758045 0.273245 -1.327665 0.001215 0.022865 0.020995 0.031066 -0.112135 -0.138600 -0.078431 0.045229 -0.315675 -0.238298 0.054638 0.183660 14.531336 13.059734 2.678305 3.819308 11.772948 3.243870 18.761326 0.000027 3 Er 5.234010 8.897680 4.937859 2.091870 84.254673 0.17295021E+04 0.51141467E+05 12.801155 11.225937 2.065489 2.444351 0.999897 66.863328 147.649918 0.758051 0.273247 -1.327662 0.001008 -0.024268 0.021405 0.032375 0.112269 -0.138668 0.078621 0.047034 -0.313054 -0.238158 0.054311 0.183847 14.532226 13.060071 -2.679473 3.819461 11.773779 -3.246932 18.762827 0.000027 4 Er 2.393512 3.335656 14.100036 2.091648 84.254540 0.17296032E+04 0.51145188E+05 12.800949 11.226231 2.068035 2.444982 0.999903 66.866808 147.658515 0.758045 0.273245 -1.327665 -0.001215 -0.022866 -0.020995 0.031066 -0.112135 -0.138600 -0.078431 0.045229 -0.315677 -0.238299 0.054638 0.183661 14.531337 13.059736 2.678305 3.819307 11.772949 3.243870 18.761328 0.000027 5 H 0.626822 -3.245961 18.851324 0.124460 1.023738 0.76526539E+01 0.73124126E+02 1.589964 1.553509 -0.749238 2.532264 0.999843 3.113914 8.164230 0.542014 1.182624 -0.734668 0.001658 0.040527 -0.001618 0.040593 0.002133 0.005812 0.003892 -0.025234 -0.003536 -0.014560 -0.000117 0.014677 1.559442 1.340577 -0.021179 0.025788 1.914699 -0.102126 1.423050 0.000000 6 H -0.078327 4.213856 17.297831 0.113634 1.145131 0.87524019E+01 0.87799922E+02 1.811953 1.736639 -0.934881 2.439508 0.998065 3.488160 9.842946 0.472516 1.292180 -0.707836 -0.017049 -0.024319 -0.026328 0.039689 0.005988 0.010109 0.002893 -0.025196 0.002496 -0.018864 0.003207 0.015657 1.841327 1.643553 0.116607 0.260641 1.624014 0.334584 2.256415 -0.000001 7 H 2.124741 4.958040 10.371845 0.100201 0.965667 0.70508845E+01 0.68686300E+02 1.742344 1.648576 -1.504104 2.150945 0.992333 4.128906 12.446424 0.434985 1.445458 -0.671477 0.015438 -0.028513 0.011292 0.034334 -0.002831 -0.000155 -0.000183 -0.012464 0.007141 -0.008038 0.002377 0.005661 1.823283 1.839524 -0.464290 0.111570 2.180090 -0.142788 1.450235 -0.000003 8 H 1.741332 5.347377 8.098721 0.120322 0.909240 0.66543322E+01 0.63556805E+02 1.653703 1.589695 -1.251325 2.293143 0.994270 3.724771 10.928575 0.450292 1.424146 -0.677529 0.012231 -0.024986 -0.027444 0.039078 -0.004406 -0.002645 0.005105 -0.012603 0.007269 -0.009005 -0.001478 0.010483 1.687442 1.562361 -0.282173 -0.166723 1.925667 0.308554 1.574298 -0.000001 9 H -0.067903 -2.341598 9.050615 0.112429 0.881811 0.62151827E+01 0.58423772E+02 1.627184 1.539587 -1.205880 2.308844 0.994545 3.739415 10.924706 0.455601 1.430163 -0.676051 -0.017965 0.029203 -0.011767 0.036249 -0.008750 0.001034 -0.000807 -0.009044 0.025105 -0.014043 0.005192 0.008850 1.706074 1.590211 -0.394567 0.112746 2.176065 -0.225498 1.351946 -0.000003 10 H 0.368515 -2.673090 11.293279 0.099957 1.097594 0.86279058E+01 0.87716438E+02 1.847444 1.788482 -1.447055 2.182808 0.991900 4.057129 12.181668 0.433347 1.390256 -0.683322 -0.005754 0.033604 0.016641 0.037938 -0.008689 0.006324 0.007766 -0.020678 -0.013749 -0.017378 0.000206 0.017172 1.864327 1.695595 -0.174882 -0.133985 2.105962 0.275802 1.791423 -0.000002 11 H -0.011500 2.316038 0.186571 0.125985 1.021311 0.76347123E+01 0.72947425E+02 1.591573 1.555102 -0.767297 2.525903 0.999806 3.108506 8.163470 0.539675 1.187836 -0.733483 -0.002080 0.040080 0.001692 0.040169 -0.002133 0.005857 -0.004211 -0.025126 -0.003403 -0.014555 -0.000238 0.014793 1.561008 1.341912 0.021218 0.025881 1.916420 0.102283 1.424691 0.000000 12 H 0.693649 9.775864 1.740064 0.115418 1.145319 0.87594542E+01 0.87942625E+02 1.817248 1.741384 -0.950265 2.433958 0.997837 3.488810 9.868687 0.469938 1.298205 -0.706577 0.016566 -0.023595 0.026091 0.038884 -0.005952 0.010164 -0.003011 -0.025422 0.000687 -0.018851 0.002876 0.015975 1.846882 1.648071 -0.117137 0.261962 1.628446 -0.336153 2.264128 -0.000001 13 H 5.502781 -0.604015 8.666050 0.101897 0.960810 0.70107601E+01 0.68219544E+02 1.738969 1.645852 -1.512330 2.148785 0.992245 4.121371 12.429589 0.434425 1.448932 -0.670863 -0.015566 -0.028108 -0.010939 0.033941 0.003153 -0.000295 0.000305 -0.012575 0.007559 -0.008305 0.002515 0.005790 1.819461 1.835705 0.462201 0.111135 2.174702 0.142158 1.447977 -0.000003 14 H -1.126010 -0.214665 10.939174 0.117870 0.919220 0.67463558E+01 0.64674948E+02 1.666936 1.601414 -1.271891 2.282752 0.994031 3.754441 11.045861 0.448198 1.425506 -0.677184 -0.012015 -0.025190 0.027708 0.039327 0.004755 -0.002798 -0.005428 -0.012909 0.007014 -0.009285 -0.001761 0.011046 1.701399 1.574255 0.286592 -0.169330 1.943223 -0.313387 1.586718 -0.000001 15 H 0.683225 3.220454 9.987280 0.112309 0.881997 0.62163304E+01 0.58429339E+02 1.626513 1.539041 -1.200477 2.310885 0.994600 3.737853 10.914821 0.456049 1.428885 -0.676294 0.018046 0.029271 0.011664 0.036311 0.009020 0.000982 0.000867 -0.008666 0.024321 -0.014067 0.005377 0.008690 1.705328 1.589557 0.394152 0.112583 2.174884 0.225258 1.351543 -0.000003 16 H 0.246807 2.888950 7.744616 0.100245 1.098271 0.86337853E+01 0.87781539E+02 1.847199 1.788266 -1.443114 2.184075 0.991941 4.057231 12.177983 0.433720 1.388975 -0.683554 0.005317 0.033459 -0.016725 0.037783 0.009370 0.006387 -0.007650 -0.020841 -0.013595 -0.017780 0.000287 0.017493 1.864072 1.695427 0.174730 -0.133945 2.105548 -0.275673 1.791240 -0.000002 17 H 3.494600 8.808063 0.186571 0.124459 1.023749 0.76527526E+01 0.73125299E+02 1.589975 1.553518 -0.749243 2.532261 0.999843 3.113928 8.164277 0.542013 1.182623 -0.734668 -0.001658 -0.040527 0.001618 0.040593 0.002133 0.005812 0.003892 -0.025234 -0.003535 -0.014560 -0.000117 0.014677 1.559452 1.340583 -0.021179 0.025788 1.914715 -0.102127 1.423058 0.000000 18 H 4.199749 1.348246 1.740064 0.113633 1.145140 0.87524820E+01 0.87800908E+02 1.811961 1.736645 -0.934884 2.439506 0.998065 3.488170 9.842978 0.472516 1.292177 -0.707836 0.017049 0.024319 0.026328 0.039689 0.005988 0.010109 0.002893 -0.025196 0.002496 -0.018864 0.003208 0.015657 1.841336 1.643559 0.116609 0.260644 1.624021 0.334589 2.256429 -0.000001 19 H 1.996681 0.604062 8.666050 0.100201 0.965666 0.70508813E+01 0.68686265E+02 1.742344 1.648576 -1.504105 2.150945 0.992333 4.128906 12.446426 0.434985 1.445459 -0.671477 -0.015438 0.028513 -0.011292 0.034334 -0.002831 -0.000155 -0.000183 -0.012464 0.007141 -0.008038 0.002377 0.005661 1.823283 1.839524 -0.464290 0.111569 2.180090 -0.142788 1.450235 -0.000003 20 H 2.380090 0.214725 10.939174 0.120322 0.909240 0.66543296E+01 0.63556772E+02 1.653702 1.589695 -1.251324 2.293144 0.994270 3.724770 10.928570 0.450292 1.424146 -0.677529 -0.012232 0.024986 0.027444 0.039078 -0.004406 -0.002645 0.005105 -0.012603 0.007269 -0.009005 -0.001478 0.010483 1.687441 1.562360 -0.282173 -0.166723 1.925666 0.308554 1.574297 -0.000001 21 H 4.189325 7.903700 9.987280 0.112428 0.881811 0.62151824E+01 0.58423770E+02 1.627184 1.539587 -1.205880 2.308845 0.994545 3.739415 10.924706 0.455601 1.430164 -0.676051 0.017965 -0.029203 0.011767 0.036249 -0.008750 0.001034 -0.000807 -0.009044 0.025105 -0.014043 0.005192 0.008850 1.706074 1.590211 -0.394567 0.112746 2.176065 -0.225498 1.351946 -0.000003 22 H 3.752907 8.235192 7.744616 0.099957 1.097596 0.86279209E+01 0.87716622E+02 1.847445 1.788482 -1.447055 2.182808 0.991900 4.057132 12.181676 0.433347 1.390255 -0.683322 0.005754 -0.033604 -0.016641 0.037938 -0.008689 0.006324 0.007766 -0.020678 -0.013749 -0.017378 0.000206 0.017172 1.864328 1.695596 -0.174882 -0.133985 2.105963 0.275802 1.791424 -0.000002 23 H -2.879278 3.246064 18.851324 0.125983 1.021325 0.76348420E+01 0.72948959E+02 1.591586 1.555114 -0.767305 2.525898 0.999806 3.108524 8.163528 0.539674 1.187834 -0.733483 0.002080 -0.040079 -0.001692 0.040169 -0.002133 0.005857 -0.004211 -0.025126 -0.003402 -0.014555 -0.000238 0.014794 1.561021 1.341921 0.021218 0.025881 1.916442 0.102285 1.424701 0.000000 24 H 3.427773 -4.213762 17.297831 0.115417 1.145333 0.87595765E+01 0.87944137E+02 1.817261 1.741394 -0.950270 2.433955 0.997837 3.488826 9.868740 0.469938 1.298201 -0.706577 -0.016566 0.023595 -0.026091 0.038884 -0.005953 0.010164 -0.003010 -0.025423 0.000688 -0.018851 0.002876 0.015975 1.846896 1.648081 -0.117139 0.261967 1.628457 -0.336160 2.264149 -0.000001 25 H -1.381359 6.166117 10.371845 0.101897 0.960811 0.70107626E+01 0.68219577E+02 1.738970 1.645853 -1.512330 2.148785 0.992245 4.121372 12.429594 0.434424 1.448932 -0.670863 0.015566 0.028108 0.010939 0.033941 0.003153 -0.000295 0.000305 -0.012575 0.007559 -0.008305 0.002515 0.005790 1.819462 1.835705 0.462202 0.111135 2.174703 0.142158 1.447977 -0.000003 26 H 5.247432 5.776767 8.098721 0.117870 0.919219 0.67463497E+01 0.64674872E+02 1.666935 1.601413 -1.271890 2.282752 0.994031 3.754439 11.045852 0.448198 1.425506 -0.677184 0.012015 0.025190 -0.027708 0.039327 0.004755 -0.002798 -0.005428 -0.012909 0.007014 -0.009285 -0.001761 0.011046 1.701398 1.574254 0.286591 -0.169330 1.943222 -0.313387 1.586717 -0.000001 27 H 3.438197 2.341648 9.050615 0.112308 0.881998 0.62163408E+01 0.58429457E+02 1.626514 1.539042 -1.200477 2.310884 0.994600 3.737856 10.914830 0.456049 1.428885 -0.676294 -0.018046 -0.029271 -0.011664 0.036311 0.009020 0.000982 0.000866 -0.008666 0.024321 -0.014066 0.005377 0.008690 1.705329 1.589559 0.394152 0.112583 2.174886 0.225258 1.351544 -0.000003 28 H 3.874615 2.673152 11.293279 0.100245 1.098271 0.86337866E+01 0.87781556E+02 1.847199 1.788266 -1.443114 2.184075 0.991941 4.057231 12.177983 0.433720 1.388975 -0.683554 -0.005317 -0.033459 0.016725 0.037783 0.009370 0.006387 -0.007650 -0.020841 -0.013594 -0.017780 0.000287 0.017493 1.864072 1.695427 0.174730 -0.133945 2.105548 -0.275674 1.791240 -0.000002 29 C -0.215591 -4.361714 16.543931 0.614168 22.960636 0.25990262E+03 0.54709853E+04 7.653097 5.824634 -0.330209 1.941803 0.999026 23.134170 66.764426 0.594420 0.489506 -1.003706 0.011811 0.011714 -0.046106 0.049015 -0.007123 -0.075528 0.061943 0.072296 -0.162342 -0.117732 0.006910 0.110822 9.201694 6.173042 0.161190 3.186942 7.120998 -2.611366 14.311043 -0.000032 30 C 0.211799 -4.980211 17.834700 -0.002374 34.859572 0.47448168E+03 0.11368878E+05 9.478079 7.381617 -0.255495 1.939158 0.996739 27.462939 78.959760 0.593599 0.430640 -1.058343 0.019603 -0.017536 0.033344 0.042469 0.019714 -0.004694 0.002230 0.002529 -0.026374 -0.017941 -0.006320 0.024261 11.558048 7.183860 -0.688060 4.226993 8.385318 -2.691371 19.104965 0.000002 31 C 0.628582 -4.172598 18.927475 -0.101498 29.082113 0.41905988E+03 0.97910756E+04 8.306814 6.909565 0.045099 1.998122 0.999446 28.911327 83.667786 0.613614 0.427225 -1.054263 0.008339 -0.013767 0.000238 0.016097 0.010297 -0.010745 0.006419 -0.028352 -0.052433 -0.026183 -0.000272 0.026455 9.283592 6.293919 -0.297087 2.992584 7.284125 -1.079050 14.272733 -0.000004 32 C 0.206573 4.752265 17.998426 -0.096896 28.468553 0.43178386E+03 0.10225853E+05 8.328170 7.117990 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9.301756 6.304789 0.297650 2.999852 7.295027 1.081031 14.305452 -0.000003 68 C 3.712673 -4.752166 17.998426 -0.099438 28.504442 0.43243305E+03 0.10244429E+05 8.329684 7.117783 -0.263665 1.896323 0.998458 29.797254 88.548080 0.588485 0.439341 -1.040660 -0.000125 -0.011173 0.017897 0.021099 -0.016039 -0.001826 -0.015355 0.000034 -0.037829 -0.024538 -0.000539 0.025077 9.089254 6.387754 0.459024 2.530235 7.546235 1.697559 13.333772 0.000000 69 C 4.880400 4.856816 12.515512 0.693290 19.832833 0.23100290E+03 0.47315509E+04 6.938523 5.547512 -0.244732 1.997050 0.999018 21.790202 62.467521 0.598563 0.499586 -0.996469 0.028952 0.013165 0.092849 0.098146 -0.073836 0.013507 -0.026950 0.072148 -0.162683 -0.072238 -0.041041 0.113279 7.545390 5.943206 2.231018 0.162407 7.240424 0.793051 9.452540 -0.000035 70 C 4.731627 4.520865 11.080055 -0.053869 33.140794 0.47177134E+03 0.11292733E+05 9.010860 7.291814 -0.031319 1.998033 0.998818 28.010186 80.609174 0.605435 0.422640 -1.062847 -0.003268 -0.010033 -0.052035 0.053094 -0.008339 0.014735 -0.002242 0.005340 -0.065324 -0.027129 0.003444 0.023685 10.001904 6.828165 2.667564 0.636387 10.840148 1.855697 12.337398 0.000016 71 C 5.172166 5.400778 10.109122 -0.091350 29.432451 0.47063698E+03 0.11390374E+05 8.540339 7.459854 -0.387125 1.855332 0.997928 30.268056 90.976054 0.570753 0.443410 -1.038045 -0.014972 -0.024468 -0.012964 0.031479 -0.017062 0.001742 0.010234 -0.003372 -0.060172 -0.024651 -0.003413 0.028064 9.027956 7.353082 2.871302 0.314286 10.098203 0.004225 9.632584 -0.000004 72 C 4.944020 5.170506 8.734586 -0.103607 29.852659 0.45336686E+03 0.10837252E+05 8.535159 7.258358 -0.102892 1.952912 0.998096 29.564496 87.437711 0.588002 0.435771 -1.045747 -0.001375 -0.008455 0.015897 0.018058 -0.022348 -0.010688 -0.014733 0.002742 -0.023329 -0.032006 0.005531 0.026475 9.315278 7.455834 3.443938 0.995668 11.607684 1.335289 8.882316 -0.000007 73 C 4.265432 4.033621 8.350021 0.008353 31.032885 0.43937263E+03 0.10321084E+05 8.615727 7.037599 -0.061997 2.000844 0.998884 26.877775 76.366415 0.616831 0.422715 -1.063904 0.006611 -0.000019 0.039972 0.040515 -0.003119 -0.010104 0.001570 0.045815 -0.081720 -0.028862 -0.009460 0.038322 9.490889 7.019889 2.856517 1.557466 10.953535 1.584043 10.499242 0.000011 74 C 3.875958 3.118111 9.317146 -0.097155 28.318288 0.44975930E+03 0.10743786E+05 8.288967 7.273563 -0.210277 1.924215 0.997035 29.460575 87.478692 0.581277 0.441109 -1.041189 0.012545 0.017980 0.008589 0.023546 -0.006341 0.006138 0.006776 0.021139 -0.062355 -0.024148 0.001021 0.023127 8.751572 6.526364 1.937770 0.560795 10.477426 0.642830 9.250926 -0.000002 75 C 4.115286 3.318348 10.668836 -0.106114 30.425821 0.47902630E+03 0.11661873E+05 8.735877 7.532247 -0.365286 1.854033 0.998153 30.914878 93.642904 0.566469 0.444141 -1.036093 0.010866 0.009259 -0.025354 0.029097 -0.003996 0.006425 -0.015289 0.001417 -0.113089 -0.042056 0.015488 0.026568 9.375675 6.955132 2.088326 0.914759 11.435789 1.865655 9.736104 -0.000008 76 C 3.943088 3.807798 6.903141 0.621130 21.620591 0.25694639E+03 0.54114873E+04 7.342427 5.857379 -0.426502 1.918299 0.998581 23.173394 67.633783 0.580813 0.500721 -0.994686 -0.045079 -0.033065 -0.042482 0.070215 -0.069124 -0.017811 -0.007366 -0.094220 -0.306096 -0.106997 -0.027683 0.134681 7.955987 8.525289 2.714545 0.591833 6.541364 1.057251 8.801308 -0.000033 77 O -0.884859 6.077139 15.710071 -0.672497 42.238915 0.70484222E+03 0.18150901E+05 9.753114 8.306117 0.204293 2.075812 0.996141 30.274100 82.660313 0.647984 0.367059 -1.131439 0.030325 -0.086455 0.058710 0.108816 0.036478 0.000406 0.072541 0.079695 -0.055843 -0.102155 0.026299 0.075856 11.288377 9.592297 1.416627 4.329895 6.704805 0.978806 17.568030 0.000012 78 O 0.013755 -3.160312 16.285015 -0.672219 31.696522 0.52811879E+03 0.12665138E+05 7.837181 7.040321 0.616273 2.204409 0.998906 29.503122 77.978707 0.725677 0.351953 -1.142304 0.083607 -0.025299 0.082036 0.119833 0.010824 -0.079797 0.004190 -0.031706 -0.156117 -0.107195 0.040695 0.066500 8.097705 5.598884 0.745936 0.210434 9.618375 -2.614624 9.075855 0.000012 79 O 0.925443 7.082751 13.402678 -0.689484 42.025728 0.71971304E+03 0.18627271E+05 9.629735 8.401433 0.149364 2.061371 0.995785 30.340704 82.998701 0.643484 0.367772 -1.131107 0.133615 -0.047735 -0.002928 0.141916 0.034086 -0.009327 0.043209 0.027756 -0.052344 -0.065238 0.014051 0.051188 10.201520 9.932843 -1.880346 -3.011204 8.250439 2.417662 12.421278 0.000009 80 O 1.963439 5.196102 12.801081 -0.649878 43.380638 0.71505576E+03 0.18456620E+05 9.827923 8.379805 0.071417 2.051730 0.995135 29.490065 80.276496 0.644369 0.368264 -1.131960 -0.001883 0.089194 -0.044242 0.099581 0.030784 0.015011 0.033327 0.034303 -0.200261 -0.078612 0.003461 0.075152 10.739925 10.451497 -4.558072 2.123969 12.676653 -2.930933 9.091624 0.000015 81 O -0.617232 7.989347 6.655648 -0.765234 52.204918 0.80334296E+03 0.21353924E+05 11.068415 8.803836 0.259449 2.071726 0.997496 31.854120 88.077717 0.636876 0.361805 -1.136654 0.078627 -0.033659 0.126521 0.152718 0.016219 0.000206 -0.006137 -0.019724 -0.270418 -0.090405 0.026175 0.064230 12.911859 15.700011 -6.704080 3.910996 13.333699 -3.975694 9.701865 0.000010 82 O 1.176851 6.823539 6.015975 -0.603629 34.669528 0.60005705E+03 0.14901860E+05 8.452607 7.669682 0.368991 2.119157 0.998604 30.001175 81.487667 0.670911 0.367615 -1.126549 0.016036 -0.001358 0.032766 0.036505 0.054846 -0.114290 0.051221 -0.049721 -0.266945 -0.182269 0.072865 0.109403 8.575028 8.887609 -1.642697 -2.737106 7.745031 1.299585 9.092443 0.000018 83 O 1.500181 0.515055 3.327824 -0.671300 42.167379 0.70333074E+03 0.18101262E+05 9.740015 8.295532 0.210801 2.077923 0.996176 30.248352 82.550705 0.648630 0.366910 -1.131616 -0.031596 -0.085454 -0.058507 0.108276 -0.038269 0.000975 -0.072154 0.079641 -0.058288 -0.102218 0.024576 0.077642 11.272186 9.579767 -1.415110 4.324029 6.696952 -0.978843 17.539838 0.000011 84 O 0.601567 2.401701 2.752880 -0.671775 31.722269 0.52864530E+03 0.12681338E+05 7.843018 7.045207 0.564919 2.190965 0.998964 29.508106 78.011186 0.725189 0.352091 -1.142155 -0.082695 -0.025616 -0.082313 0.119458 -0.011954 -0.079220 -0.003633 -0.032166 -0.154852 -0.106539 0.040004 0.066535 8.104179 5.602456 -0.745996 0.211079 9.624917 2.617661 9.085164 0.000011 85 O -0.310121 1.520680 5.635217 -0.689054 41.990076 0.71888700E+03 0.18600673E+05 9.624689 8.396963 0.148158 2.061314 0.995685 30.325603 82.947528 0.643610 0.367803 -1.131076 -0.133174 -0.047181 0.003439 0.141327 -0.034848 -0.009092 -0.043297 0.028193 -0.052395 -0.065626 0.013603 0.052023 10.196083 9.927095 1.878887 -3.009410 8.246109 -2.416884 12.415045 0.000010 86 O 5.664083 -0.365966 6.236814 -0.648468 43.301806 0.71332430E+03 0.18400554E+05 9.816199 8.369748 0.069335 2.051976 0.994976 29.456826 80.158122 0.644753 0.368272 -1.131967 0.001658 0.089326 0.045085 0.100072 -0.031392 0.015628 -0.031715 0.034299 -0.195838 -0.076422 0.001530 0.074892 10.727053 10.438271 4.552207 2.121305 12.662452 2.927312 9.080436 0.000014 87 O 1.232554 2.427312 12.382247 -0.762056 52.079261 0.80089718E+03 0.21272940E+05 11.051952 8.791220 0.259784 2.072409 0.997464 31.809714 87.925314 0.637239 0.361870 -1.136589 -0.081120 -0.035402 -0.127136 0.154911 -0.013481 0.001050 0.006304 -0.019811 -0.274220 -0.091698 0.029093 0.062605 12.891907 15.677643 6.694327 3.904711 13.312401 3.967561 9.685678 0.000011 88 O -0.561529 1.261509 13.021920 -0.601448 34.613405 0.59879086E+03 0.14862565E+05 8.442989 7.661333 0.362283 2.117489 0.998581 29.977381 81.401536 0.671309 0.367591 -1.126568 -0.014867 -0.000699 -0.034769 0.037820 -0.054026 -0.115066 -0.051535 -0.050053 -0.263791 -0.182374 0.074023 0.108351 8.564883 8.876759 1.640418 -2.733842 7.736091 -1.298263 9.081799 0.000018 89 O 5.006281 -0.515037 3.327824 -0.672496 42.238887 0.70484171E+03 0.18150884E+05 9.753109 8.306114 0.204294 2.075812 0.996141 30.274093 82.660284 0.647984 0.367059 -1.131439 -0.030324 0.086454 -0.058710 0.108816 0.036478 0.000406 0.072541 0.079696 -0.055841 -0.102155 0.026299 0.075856 11.288369 9.592292 1.416627 4.329889 6.704801 0.978807 17.568015 0.000012 90 O 4.107667 8.722414 2.752880 -0.672219 31.696540 0.52811923E+03 0.12665152E+05 7.837184 7.040325 0.616273 2.204409 0.998906 29.503130 77.978743 0.725676 0.351953 -1.142304 -0.083607 0.025299 -0.082036 0.119833 0.010824 -0.079797 0.004190 -0.031705 -0.156118 -0.107195 0.040695 0.066500 8.097707 5.598886 0.745937 0.210433 9.618378 -2.614625 9.075857 0.000012 91 O 3.195979 -1.520649 5.635217 -0.689484 42.025751 0.71971353E+03 0.18627288E+05 9.629740 8.401437 0.149361 2.061370 0.995785 30.340709 82.998735 0.643483 0.367772 -1.131107 -0.133615 0.047735 0.002928 0.141916 0.034086 -0.009328 0.043209 0.027756 -0.052343 -0.065239 0.014051 0.051188 10.201526 9.932849 -1.880348 -3.011207 8.250443 2.417663 12.421285 0.000010 92 O 2.157983 0.366000 6.236814 -0.649877 43.380666 0.71505629E+03 0.18456638E+05 9.827927 8.379808 0.071417 2.051730 0.995135 29.490076 80.276536 0.644369 0.368264 -1.131960 0.001883 -0.089194 0.044242 0.099581 0.030784 0.015010 0.033327 0.034302 -0.200261 -0.078613 0.003461 0.075152 10.739929 10.451502 -4.558074 2.123970 12.676659 -2.930934 9.091628 0.000016 93 O 4.738654 -2.427245 12.382247 -0.765232 52.204870 0.80334201E+03 0.21353892E+05 11.068407 8.803831 0.259451 2.071727 0.997496 31.854104 88.077653 0.636877 0.361805 -1.136654 -0.078626 0.033658 -0.126521 0.152717 0.016218 0.000206 -0.006137 -0.019724 -0.270418 -0.090405 0.026175 0.064230 12.911850 15.700000 -6.704075 3.910993 13.333690 -3.975691 9.701859 0.000009 94 O 2.944571 -1.261437 13.021920 -0.603631 34.669527 0.60005702E+03 0.14901859E+05 8.452608 7.669682 0.368991 2.119157 0.998604 30.001174 81.487664 0.670911 0.367615 -1.126549 -0.016036 0.001358 -0.032765 0.036504 0.054846 -0.114289 0.051221 -0.049721 -0.266943 -0.182268 0.072866 0.109403 8.575028 8.887609 -1.642697 -2.737106 7.745032 1.299585 9.092444 0.000019 95 O 2.621241 5.047047 15.710071 -0.671300 42.167354 0.70333033E+03 0.18101249E+05 9.740011 8.295529 0.210801 2.077923 0.996176 30.248346 82.550685 0.648630 0.366910 -1.131616 0.031596 0.085454 0.058506 0.108276 -0.038269 0.000974 -0.072154 0.079642 -0.058288 -0.102219 0.024577 0.077642 11.272179 9.579763 -1.415110 4.324024 6.696949 -0.978844 17.539824 0.000012 96 O 3.519855 3.160401 16.285015 -0.671775 31.722289 0.52864583E+03 0.12681354E+05 7.843021 7.045211 0.564917 2.190964 0.998964 29.508119 78.011236 0.725188 0.352091 -1.142155 0.082695 0.025616 0.082313 0.119458 -0.011954 -0.079221 -0.003633 -0.032165 -0.154855 -0.106540 0.040004 0.066536 8.104181 5.602459 -0.745997 0.211079 9.624920 2.617662 9.085166 0.000011 97 O 4.431543 4.041422 13.402678 -0.689053 41.990062 0.71888670E+03 0.18600664E+05 9.624687 8.396962 0.148155 2.061313 0.995685 30.325595 82.947505 0.643610 0.367803 -1.131076 0.133174 0.047181 -0.003439 0.141327 -0.034848 -0.009092 -0.043297 0.028192 -0.052395 -0.065626 0.013603 0.052023 10.196081 9.927094 1.878887 -3.009409 8.246107 -2.416884 12.415043 0.000010 98 O -1.542661 5.928068 12.801081 -0.648468 43.301810 0.71332433E+03 0.18400555E+05 9.816200 8.369749 0.069335 2.051976 0.994976 29.456827 80.158126 0.644753 0.368272 -1.131967 -0.001658 -0.089326 -0.045085 0.100072 -0.031392 0.015628 -0.031715 0.034298 -0.195838 -0.076422 0.001531 0.074892 10.727054 10.438271 4.552207 2.121306 12.662453 2.927313 9.080438 0.000015 99 O 2.888868 3.134790 6.655648 -0.762056 52.079293 0.80089775E+03 0.21272960E+05 11.051957 8.791224 0.259782 2.072409 0.997464 31.809723 87.925354 0.637239 0.361870 -1.136589 0.081119 0.035402 0.127136 0.154910 -0.013480 0.001050 0.006304 -0.019811 -0.274221 -0.091698 0.029093 0.062605 12.891914 15.677651 6.694331 3.904713 13.312409 3.967563 9.685682 0.000011 100 O 4.682951 4.300593 6.015975 -0.601449 34.613438 0.59879157E+03 0.14862587E+05 8.442996 7.661339 0.362283 2.117489 0.998581 29.977391 81.401583 0.671309 0.367591 -1.126568 0.014867 0.000699 0.034768 0.037820 -0.054026 -0.115065 -0.051535 -0.050053 -0.263791 -0.182374 0.074023 0.108351 8.564890 8.876766 1.640419 -2.733844 7.736097 -1.298264 9.081806 0.000018 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is -0.000001 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= 44446 The rms potential error without charges in kcal/mol is= 5.41131 The rms potential error with partial charges in kcal/mol is= 1.37135 The RRMSE value at monopole order= 0.25342 The rms potential error with partial charges and cloud penetration in kcal/mol is= 1.38288 The RRMSE value at monopole order with cloud penetration is= 0.25555 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.47021 The RRMSE value at dipole order= 0.08689 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.45858 The RRMSE value at dipole order with cloud penetration= 0.08474 ****************************************************** 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.