50 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 8.524700 0.000000 0.000000 }, { 1.569665 10.078904 0.000000 }, { 3.494832 4.335048 9.358486 }] Er 4.916567 12.299210 6.180063 2.018518 Er 8.672630 2.114742 3.178423 2.018514 H 9.764165 5.414682 9.208750 0.122755 H 9.049800 12.383645 8.413279 0.109975 H 2.985763 5.883157 0.842264 0.113623 H 8.984918 9.648681 7.121808 0.118248 H 10.179014 6.567705 2.520240 0.126939 H 10.937191 5.673711 6.517250 0.118183 H 3.825032 8.999270 0.149736 0.122754 H 4.539397 2.030307 0.945207 0.109974 H 10.603434 8.530795 8.516222 0.113623 H 4.604279 4.765271 2.236678 0.118248 H 3.410183 7.846247 6.838246 0.126940 H 2.652006 8.740241 2.841236 0.118182 C 11.485610 13.234799 7.869083 0.595668 C 10.366670 13.852168 8.637883 0.001178 C 8.976286 5.009129 9.247962 -0.114607 C 9.153703 13.187292 8.741949 -0.117128 C 6.759806 10.916523 7.687341 0.602462 C 7.679842 10.094625 8.534471 -0.009991 C 3.873921 5.560114 0.521081 -0.083998 C 8.854897 9.568039 8.018444 -0.101335 C 10.028000 4.546342 4.259515 0.658321 C 10.554777 5.924464 4.488049 -0.030824 C 2.065026 6.830122 3.426610 -0.081300 C 11.015143 6.306216 5.742554 -0.111680 C 2.103587 1.179153 1.489403 0.595668 C 3.222527 0.561784 0.720603 0.001178 C 4.612911 9.404823 0.110524 -0.114605 C 4.435494 1.226660 0.616537 -0.117127 C 6.829391 3.497429 1.671145 0.602462 C 5.909355 4.319327 0.824015 -0.009993 C 9.715276 8.853838 8.837405 -0.083994 C 4.734300 4.845913 1.340042 -0.101330 C 3.561197 9.867610 5.098971 0.658319 C 3.034420 8.489488 4.870437 -0.030825 C 2.999471 7.583830 5.931876 -0.081291 C 2.574054 8.107736 3.615932 -0.111672 O 11.033090 3.725895 7.839791 -0.628557 O 11.290274 12.147474 7.235888 -0.626799 O 5.716061 11.399354 8.204865 -0.614480 O 7.037560 11.127681 6.466059 -0.696131 O 10.430898 3.573530 4.947738 -0.767380 O 9.157247 4.400809 3.368961 -0.601671 O 2.556107 10.688057 1.518695 -0.628556 O 2.298923 2.266478 2.122598 -0.626800 O 7.873136 3.014598 1.153621 -0.614480 O 6.551637 3.286271 2.892427 -0.696130 O 3.158299 10.840422 4.410748 -0.767379 O 4.431950 10.013143 5.989525 -0.601671 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 4.916567 12.299210 6.180063 2.018518 90.442536 0.19937050E+04 0.61097806E+05 13.491650 12.149797 2.252869 2.485306 0.999950 68.684143 154.494054 0.719835 0.277657 -1.322122 0.002815 0.023927 -0.045767 0.051721 0.141756 -0.021964 -0.010395 0.020953 0.185769 -0.173334 0.052944 0.120390 14.969294 15.892982 -4.465104 2.951600 15.271081 -1.558645 13.743819 -0.000016 2 Er 8.672630 2.114742 3.178423 2.018514 90.443070 0.19937195E+04 0.61098369E+05 13.491714 12.149851 2.252871 2.485306 0.999950 68.684210 154.494405 0.719833 0.277657 -1.322122 -0.002815 -0.023926 0.045768 0.051722 0.141755 -0.021964 -0.010394 0.020953 0.185770 -0.173334 0.052945 0.120389 14.969368 15.893062 -4.465130 2.951619 15.271156 -1.558658 13.743887 -0.000005 3 H 9.764165 5.414682 9.208750 0.122755 0.878802 0.61189911E+01 0.56969145E+02 1.592613 1.506431 -1.066882 2.388090 0.997508 3.493970 9.970777 0.473038 1.390753 -0.684693 0.034423 0.014888 -0.002036 0.037560 0.005288 -0.004465 0.003658 0.007394 -0.029066 -0.012493 0.000927 0.011566 1.628548 1.962296 0.318593 -0.086947 1.585548 0.060702 1.337800 0.000005 4 H 9.049800 12.383645 8.413279 0.109975 0.896549 0.62107262E+01 0.58164571E+02 1.617820 1.519199 -1.220015 2.302569 0.996016 3.677542 10.600299 0.469323 1.393535 -0.682870 -0.001884 -0.030317 -0.009721 0.031893 0.000184 -0.000679 0.007021 0.002592 -0.013443 -0.009329 0.003546 0.005783 1.661632 1.455590 0.160688 -0.025437 2.143975 0.322315 1.385332 0.000004 5 H 2.985763 5.883157 0.842264 0.113623 1.170720 0.86925279E+01 0.87061971E+02 1.818613 1.707338 -1.177428 2.301455 0.996539 3.708120 10.460174 0.486295 1.257547 -0.712560 -0.041907 0.008349 0.006746 0.043259 -0.006092 -0.005164 -0.003908 0.019057 -0.010757 -0.012688 -0.001320 0.014009 1.866211 2.214907 -0.339301 -0.332786 1.613123 0.092250 1.770605 0.000017 6 H 8.984918 9.648681 7.121808 0.118248 1.049884 0.76816223E+01 0.74963608E+02 1.734212 1.644365 -0.981381 2.420522 0.998040 3.485075 9.861430 0.475481 1.320003 -0.700520 0.000370 0.003187 -0.036074 0.036216 -0.003051 -0.001172 0.000289 0.012121 0.029303 -0.011669 0.001720 0.009949 1.762171 1.537235 -0.072083 -0.173997 1.473417 -0.088709 2.275860 0.000021 7 H 10.179014 6.567705 2.520240 0.126939 1.278983 0.97137541E+01 0.99121826E+02 1.883889 1.773483 -1.000599 2.395262 0.997253 3.506647 9.691485 0.494340 1.214223 -0.725418 -0.024382 -0.009469 -0.042235 0.049678 0.004826 0.013546 -0.001587 -0.012845 0.037351 -0.019841 0.001461 0.018380 1.926477 1.656227 0.146259 0.238357 1.724013 0.276759 2.399189 0.000023 8 H 10.937191 5.673711 6.517250 0.118183 1.220526 0.89716441E+01 0.91303739E+02 1.922169 1.771822 -1.327446 2.231934 0.993603 3.944036 11.514215 0.458659 1.312198 -0.699359 -0.008016 -0.021779 0.038879 0.045279 0.013101 0.007525 -0.001649 -0.003425 0.039721 -0.021174 0.005187 0.015987 1.999912 1.471519 0.162087 -0.138800 2.234549 -0.614345 2.293666 0.000010 9 H 3.825032 8.999270 0.149736 0.122754 0.878803 0.61189955E+01 0.56969190E+02 1.592614 1.506431 -1.066881 2.388091 0.997508 3.493970 9.970774 0.473038 1.390752 -0.684693 -0.034423 -0.014887 0.002036 0.037560 0.005288 -0.004465 0.003658 0.007394 -0.029066 -0.012493 0.000927 0.011566 1.628548 1.962297 0.318594 -0.086947 1.585548 0.060702 1.337800 0.000005 10 H 4.539397 2.030307 0.945207 0.109974 0.896552 0.62107514E+01 0.58164880E+02 1.617825 1.519203 -1.220018 2.302567 0.996016 3.677553 10.600346 0.469322 1.393537 -0.682870 0.001884 0.030317 0.009720 0.031893 0.000184 -0.000679 0.007020 0.002592 -0.013444 -0.009329 0.003547 0.005782 1.661638 1.455594 0.160689 -0.025437 2.143983 0.322317 1.385336 0.000004 11 H 10.603434 8.530795 8.516222 0.113623 1.170724 0.86925717E+01 0.87062513E+02 1.818617 1.707341 -1.177430 2.301454 0.996539 3.708128 10.460200 0.486295 1.257545 -0.712560 0.041907 -0.008348 -0.006745 0.043259 -0.006092 -0.005164 -0.003908 0.019057 -0.010758 -0.012688 -0.001320 0.014008 1.866216 2.214913 -0.339302 -0.332787 1.613126 0.092250 1.770608 0.000017 12 H 4.604279 4.765271 2.236678 0.118248 1.049884 0.76816187E+01 0.74963539E+02 1.734209 1.644363 -0.981376 2.420524 0.998040 3.485071 9.861406 0.475483 1.320000 -0.700520 -0.000370 -0.003186 0.036074 0.036216 -0.003051 -0.001172 0.000289 0.012122 0.029304 -0.011669 0.001720 0.009949 1.762168 1.537232 -0.072083 -0.173997 1.473415 -0.088709 2.275858 0.000021 13 H 3.410183 7.846247 6.838246 0.126940 1.278986 0.97137785E+01 0.99122124E+02 1.883891 1.773484 -1.000601 2.395260 0.997253 3.506648 9.691486 0.494340 1.214221 -0.725418 0.024382 0.009469 0.042235 0.049678 0.004826 0.013546 -0.001587 -0.012845 0.037351 -0.019841 0.001461 0.018380 1.926479 1.656229 0.146260 0.238358 1.724014 0.276760 2.399193 0.000023 14 H 2.652006 8.740241 2.841236 0.118182 1.220529 0.89716652E+01 0.91304003E+02 1.922172 1.771824 -1.327448 2.231933 0.993603 3.944039 11.514225 0.458659 1.312198 -0.699359 0.008016 0.021779 -0.038879 0.045279 0.013101 0.007525 -0.001649 -0.003426 0.039721 -0.021174 0.005187 0.015987 1.999915 1.471521 0.162087 -0.138800 2.234553 -0.614348 2.293671 0.000011 15 C 11.485610 13.234799 7.869083 0.595668 22.562480 0.25156168E+03 0.52144139E+04 7.368854 5.616371 -0.012481 2.052294 0.999633 22.329168 62.448183 0.628415 0.470217 -1.021231 0.042317 -0.026662 -0.006857 0.050484 0.010741 0.076392 -0.078068 -0.070940 0.128498 -0.117696 -0.006654 0.124350 8.546680 10.417487 -0.898836 -3.120722 7.995735 2.706470 7.226819 0.000005 16 C 10.366670 13.852168 8.637883 0.001178 34.803034 0.40661428E+03 0.93105600E+04 9.151541 6.636255 0.163412 2.071266 0.999310 26.152100 71.893663 0.658594 0.406158 -1.081252 -0.028505 0.013811 0.026909 0.041562 0.006919 0.004364 -0.003325 -0.004326 -0.028087 -0.012418 0.000487 0.011931 10.909087 13.595158 -0.674234 -4.495542 10.621159 3.628071 8.510944 0.000020 17 C 8.976286 5.009129 9.247962 -0.114607 32.852947 0.43179633E+03 0.10197846E+05 9.109573 7.086778 -0.122111 1.940996 0.998991 29.538073 86.868625 0.594602 0.436164 -1.045384 -0.018290 -0.004760 -0.000422 0.018904 0.001297 0.000914 -0.014398 0.020684 -0.041101 -0.023926 0.006653 0.017273 10.233489 11.414270 -0.571375 -3.149458 11.178821 3.832727 8.107377 0.000033 18 C 9.153703 13.187292 8.741949 -0.117128 33.648684 0.44129287E+03 0.10507945E+05 9.347705 7.236905 -0.291506 1.883169 0.998602 30.089484 89.659014 0.577970 0.445051 -1.037258 0.005289 0.016153 0.017809 0.024618 -0.010939 0.007399 0.001307 -0.024314 0.016156 -0.021105 0.007149 0.013956 10.530490 13.716404 0.652024 -3.662374 10.395074 2.476019 7.479992 0.000037 19 C 6.759806 10.916523 7.687341 0.602462 23.306609 0.26000196E+03 0.54476201E+04 7.619553 5.770562 -0.140804 2.010349 0.999176 22.657121 64.229487 0.608674 0.480276 -1.013303 -0.029489 0.009120 -0.030076 0.043096 0.089878 -0.017191 0.071211 -0.043785 -0.090469 -0.118935 -0.003753 0.122688 8.950183 10.385046 -3.447498 2.292222 6.911742 -2.283238 9.553760 -0.000015 20 C 7.679842 10.094625 8.534471 -0.009991 34.727439 0.42096356E+03 0.97414373E+04 9.231228 6.821043 0.132586 2.063809 0.999165 26.503236 73.697669 0.638615 0.414465 -1.073764 0.025890 -0.021699 0.017035 0.037833 0.014484 -0.000978 0.005731 0.006809 0.002449 -0.016786 0.001732 0.015053 11.027981 12.207213 -4.858058 1.896128 9.172563 -3.405656 11.704167 0.000003 21 C 3.873921 5.560114 0.521081 -0.083998 32.911792 0.44145954E+03 0.10403096E+05 8.903716 7.007974 0.202812 2.045793 0.999750 28.736801 82.311862 0.623030 0.417182 -1.065290 0.020285 -0.020996 -0.009094 0.030578 0.010111 -0.002640 0.000190 0.001008 -0.079091 -0.026557 0.003188 0.023369 9.966306 9.977849 -3.388233 0.780295 8.195684 -3.060390 11.725384 0.000046 22 C 8.854897 9.568039 8.018444 -0.101335 31.484823 0.42047687E+03 0.98567674E+04 8.816639 6.969434 -0.059291 1.963911 0.999292 29.206429 85.346954 0.603156 0.433196 -1.048022 0.003653 0.009000 0.023808 0.025713 0.028181 0.000531 0.000408 -0.011814 0.029864 -0.033771 0.009925 0.023846 9.843374 11.044897 -4.184346 0.596997 8.419961 -2.011256 10.065264 0.000037 23 C 10.028000 4.546342 4.259515 0.658321 23.206590 0.23562210E+03 0.48359030E+04 7.648098 5.546849 -0.185370 2.007417 0.999363 21.994918 62.515986 0.609448 0.489675 -1.004416 -0.022760 -0.060434 -0.001026 0.064586 -0.039482 -0.097972 0.002559 0.103111 0.196978 -0.105594 -0.040437 0.146032 9.111657 6.579917 1.977156 2.456285 13.120377 -0.065994 7.634678 0.000013 24 C 10.554777 5.924464 4.488049 -0.030824 37.442293 0.43879157E+03 0.10264143E+05 9.698807 6.952550 0.047328 2.022170 0.999157 27.205758 76.164851 0.633841 0.413106 -1.074195 0.005151 0.048649 0.007123 0.049437 0.001388 -0.003615 0.002521 0.024855 -0.039075 -0.014278 -0.005114 0.019392 11.836105 6.376626 4.308472 1.136021 17.980373 0.659855 11.151316 0.000001 25 C 2.065026 6.830122 3.426610 -0.081300 34.214001 0.43774337E+03 0.10280169E+05 9.100489 6.941416 0.227809 2.052185 0.999779 28.691518 81.688278 0.631855 0.412770 -1.069536 0.009268 0.011267 0.026197 0.029985 -0.003883 0.005352 0.005551 0.038682 0.034748 -0.026495 0.008479 0.018016 10.463617 6.002344 3.377827 0.585658 15.123367 -0.389534 10.265140 0.000025 26 C 11.015143 6.306216 5.742554 -0.111680 36.120137 0.46383999E+03 0.11092886E+05 9.529013 7.213622 0.041837 1.982586 0.999616 29.777696 86.596306 0.608779 0.420697 -1.060526 -0.011019 0.030823 -0.015550 0.036239 0.006270 0.000377 -0.019440 0.028937 0.051666 -0.031870 0.006587 0.025283 10.982292 6.087997 3.577256 0.888217 15.433775 0.640542 11.425105 0.000033 27 C 2.103587 1.179153 1.489403 0.595668 22.562481 0.25156171E+03 0.52144147E+04 7.368855 5.616372 -0.012481 2.052294 0.999633 22.329171 62.448197 0.628415 0.470217 -1.021230 -0.042317 0.026662 0.006856 0.050484 0.010741 0.076392 -0.078068 -0.070939 0.128498 -0.117696 -0.006654 0.124350 8.546681 10.417491 -0.898836 -3.120723 7.995733 2.706469 7.226819 0.000007 28 C 3.222527 0.561784 0.720603 0.001178 34.803020 0.40661408E+03 0.93105543E+04 9.151541 6.636255 0.163412 2.071266 0.999310 26.152090 71.893634 0.658594 0.406158 -1.081252 0.028505 -0.013811 -0.026909 0.041561 0.006919 0.004365 -0.003325 -0.004326 -0.028086 -0.012418 0.000487 0.011931 10.909086 13.595159 -0.674232 -4.495542 10.621157 3.628069 8.510942 0.000017 29 C 4.612911 9.404823 0.110524 -0.114605 32.852847 0.43179477E+03 0.10197799E+05 9.109552 7.086763 -0.122107 1.940998 0.998991 29.538015 86.868385 0.594603 0.436164 -1.045385 0.018290 0.004760 0.000421 0.018904 0.001297 0.000914 -0.014399 0.020683 -0.041101 -0.023927 0.006654 0.017273 10.233465 11.414244 -0.571368 -3.149447 11.178794 3.832714 8.107355 0.000033 30 C 4.435494 1.226660 0.616537 -0.117127 33.648707 0.44129311E+03 0.10507953E+05 9.347712 7.236909 -0.291513 1.883167 0.998602 30.089501 89.659117 0.577969 0.445052 -1.037257 -0.005289 -0.016153 -0.017808 0.024618 -0.010939 0.007400 0.001307 -0.024312 0.016156 -0.021105 0.007149 0.013956 10.530500 13.716417 0.652022 -3.662380 10.395083 2.476023 7.479999 0.000040 31 C 6.829391 3.497429 1.671145 0.602462 23.306617 0.26000207E+03 0.54476228E+04 7.619554 5.770563 -0.140805 2.010348 0.999176 22.657125 64.229499 0.608674 0.480276 -1.013303 0.029488 -0.009121 0.030075 0.043096 0.089878 -0.017192 0.071211 -0.043785 -0.090470 -0.118935 -0.003753 0.122688 8.950184 10.385046 -3.447497 2.292225 6.911742 -2.283240 9.553763 -0.000014 32 C 5.909355 4.319327 0.824015 -0.009993 34.727504 0.42096453E+03 0.97414649E+04 9.231238 6.821050 0.132584 2.063808 0.999165 26.503266 73.697764 0.638615 0.414465 -1.073764 -0.025890 0.021699 -0.017035 0.037833 0.014484 -0.000978 0.005731 0.006809 0.002450 -0.016786 0.001733 0.015053 11.027994 12.207226 -4.858064 1.896134 9.172574 -3.405664 11.704182 0.000001 33 C 9.715276 8.853838 8.837405 -0.083994 32.911738 0.44145850E+03 0.10403065E+05 8.903703 7.007962 0.202815 2.045795 0.999750 28.736778 82.311761 0.623031 0.417181 -1.065291 -0.020285 0.020997 0.009094 0.030579 0.010110 -0.002640 0.000189 0.001009 -0.079092 -0.026557 0.003188 0.023369 9.966291 9.977839 -3.388231 0.780296 8.195673 -3.060385 11.725363 0.000049 34 C 4.734300 4.845913 1.340042 -0.101330 31.484647 0.42047403E+03 0.98566814E+04 8.816597 6.969403 -0.059278 1.963917 0.999292 29.206328 85.346499 0.603158 0.433195 -1.048023 -0.003653 -0.008999 -0.023808 0.025712 0.028180 0.000532 0.000409 -0.011813 0.029865 -0.033771 0.009925 0.023846 9.843325 11.044837 -4.184319 0.596991 8.419917 -2.011243 10.065221 0.000040 35 C 3.561197 9.867610 5.098971 0.658319 23.206620 0.23562245E+03 0.48359120E+04 7.648104 5.546853 -0.185373 2.007415 0.999363 21.994939 62.516059 0.609448 0.489675 -1.004416 0.022761 0.060434 0.001026 0.064586 -0.039482 -0.097973 0.002560 0.103112 0.196978 -0.105595 -0.040438 0.146032 9.111664 6.579922 1.977156 2.456288 13.120384 -0.065995 7.634684 0.000012 36 C 3.034420 8.489488 4.870437 -0.030825 37.442375 0.43879268E+03 0.10264175E+05 9.698822 6.952559 0.047328 2.022169 0.999157 27.205786 76.164945 0.633841 0.413106 -1.074195 -0.005151 -0.048649 -0.007123 0.049437 0.001389 -0.003615 0.002521 0.024855 -0.039075 -0.014278 -0.005114 0.019392 11.836124 6.376635 4.308482 1.136023 17.980410 0.659858 11.151328 0.000000 37 C 2.999471 7.583830 5.931876 -0.081291 34.213747 0.43773945E+03 0.10280052E+05 9.100435 6.941377 0.227822 2.052190 0.999779 28.691391 81.687746 0.631858 0.412769 -1.069537 -0.009268 -0.011267 -0.026197 0.029986 -0.003883 0.005353 0.005551 0.038682 0.034745 -0.026495 0.008478 0.018017 10.463552 6.002310 3.377802 0.585659 15.123263 -0.389526 10.265084 0.000023 38 C 2.574054 8.107736 3.615932 -0.111672 36.119896 0.46383615E+03 0.11092769E+05 9.528961 7.213583 0.041850 1.982592 0.999616 29.777578 86.595796 0.608782 0.420696 -1.060527 0.011020 -0.030824 0.015550 0.036240 0.006271 0.000377 -0.019439 0.028936 0.051668 -0.031870 0.006587 0.025283 10.982231 6.087966 3.577234 0.888211 15.433687 0.640529 11.425041 0.000033 39 O 11.033090 3.725895 7.839791 -0.628557 33.891459 0.55802359E+03 0.13510048E+05 8.219539 7.269565 0.625986 2.235487 0.998200 28.347003 74.237174 0.712371 0.355137 -1.144612 -0.044640 0.037098 0.090738 0.107715 0.033322 0.048068 -0.059305 0.012249 -0.000235 -0.095139 0.033899 0.061240 8.789359 11.916576 1.169121 -0.892952 7.673336 0.227572 6.778165 0.000041 40 O 11.290274 12.147474 7.235888 -0.626799 38.111540 0.62706000E+03 0.15649970E+05 9.005216 7.795880 0.358720 2.144912 0.996415 28.966924 77.333441 0.675226 0.363456 -1.136601 -0.058937 -0.002780 0.056983 0.082027 -0.000431 0.032850 0.005402 -0.150352 0.097290 -0.099585 0.039266 0.060319 9.834634 7.794993 -0.062710 -1.453467 12.426171 3.909731 9.282739 0.000058 41 O 5.716061 11.399354 8.204865 -0.614480 35.056460 0.54647062E+03 0.13164764E+05 8.456735 7.195364 0.572986 2.222609 0.998209 28.118934 73.519810 0.715632 0.355279 -1.144198 0.012841 -0.051387 0.070869 0.088476 0.013557 -0.036528 0.068652 0.020954 -0.174010 -0.108312 0.046048 0.062264 9.425315 13.132724 -3.632400 0.615927 7.544893 -0.090742 7.598326 0.000049 42 O 7.037560 11.127681 6.466059 -0.696131 36.239934 0.61184866E+03 0.15211468E+05 8.622571 7.630803 0.446513 2.141588 0.998849 30.390824 81.582920 0.690321 0.356885 -1.139201 0.061344 -0.096931 0.042901 0.122471 0.064479 -0.005275 0.025953 -0.030256 0.123643 -0.090015 0.028135 0.061880 9.163375 8.500303 -0.577458 0.589634 6.317117 -1.679466 12.672704 0.000063 43 O 10.430898 3.573530 4.947738 -0.767380 54.566463 0.83926741E+03 0.22601917E+05 11.490115 9.074693 0.022731 1.986138 0.998688 32.513741 91.117403 0.618111 0.367955 -1.129483 -0.066505 0.077521 -0.011689 0.102806 -0.059269 -0.081821 -0.021768 0.002322 0.111289 -0.115528 0.016476 0.099052 13.306837 7.805463 -2.427260 2.439009 18.310759 -6.051836 13.804288 0.000020 44 O 9.157247 4.400809 3.368961 -0.601671 35.774496 0.53200456E+03 0.12739353E+05 8.594378 7.106992 0.471594 2.193678 0.998422 27.894702 72.877862 0.718433 0.356031 -1.142808 0.013003 0.077457 -0.017136 0.080388 -0.019794 -0.001686 0.014023 0.153618 0.146704 -0.104989 0.048330 0.056660 9.631686 10.310347 2.363312 4.845996 8.487565 2.093671 10.097146 0.000004 45 O 2.556107 10.688057 1.518695 -0.628556 33.891414 0.55802263E+03 0.13510019E+05 8.219531 7.269558 0.625991 2.235489 0.998200 28.346982 74.237095 0.712372 0.355137 -1.144612 0.044640 -0.037099 -0.090738 0.107715 0.033322 0.048067 -0.059305 0.012250 -0.000234 -0.095139 0.033899 0.061240 8.789350 11.916564 1.169122 -0.892950 7.673329 0.227572 6.778158 0.000040 46 O 2.298923 2.266478 2.122598 -0.626800 38.111633 0.62706199E+03 0.15650034E+05 9.005233 7.795895 0.358711 2.144909 0.996415 28.966956 77.333585 0.675225 0.363457 -1.136601 0.058937 0.002780 -0.056983 0.082027 -0.000431 0.032850 0.005402 -0.150353 0.097291 -0.099586 0.039267 0.060319 9.834655 7.795012 -0.062713 -1.453474 12.426193 3.909738 9.282758 0.000057 47 O 7.873136 3.014598 1.153621 -0.614480 35.056473 0.54647088E+03 0.13164772E+05 8.456739 7.195368 0.572979 2.222608 0.998209 28.118931 73.519820 0.715632 0.355280 -1.144198 -0.012841 0.051387 -0.070869 0.088476 0.013557 -0.036528 0.068652 0.020954 -0.174011 -0.108312 0.046047 0.062264 9.425320 13.132732 -3.632401 0.615931 7.544897 -0.090744 7.598332 0.000048 48 O 6.551637 3.286271 2.892427 -0.696130 36.239850 0.61184683E+03 0.15211411E+05 8.622556 7.630791 0.446512 2.141588 0.998849 30.390793 81.582794 0.690322 0.356884 -1.139201 -0.061345 0.096931 -0.042901 0.122471 0.064477 -0.005276 0.025953 -0.030261 0.123644 -0.090014 0.028134 0.061880 9.163359 8.500287 -0.577456 0.589631 6.317106 -1.679462 12.672683 0.000064 49 O 3.158299 10.840422 4.410748 -0.767379 54.566501 0.83926786E+03 0.22601933E+05 11.490122 9.074697 0.022728 1.986137 0.998688 32.513747 91.117444 0.618111 0.367955 -1.129483 0.066505 -0.077521 0.011689 0.102806 -0.059270 -0.081821 -0.021768 0.002321 0.111290 -0.115529 0.016477 0.099052 13.306847 7.805469 -2.427265 2.439012 18.310773 -6.051846 13.804298 0.000020 50 O 4.431950 10.013143 5.989525 -0.601671 35.774467 0.53200399E+03 0.12739336E+05 8.594374 7.106988 0.471596 2.193678 0.998422 27.894689 72.877818 0.718434 0.356031 -1.142808 -0.013002 -0.077457 0.017136 0.080388 -0.019794 -0.001686 0.014023 0.153619 0.146702 -0.104990 0.048329 0.056660 9.631681 10.310345 2.363309 4.845995 8.487556 2.093668 10.097143 0.000005 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 0.001085 The total net atomic charge of the unit cell is -0.000002 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= 21871 The rms potential error without charges in kcal/mol is= 7.57593 The rms potential error with partial charges in kcal/mol is= 2.06904 The RRMSE value at monopole order= 0.27311 The rms potential error with partial charges and cloud penetration in kcal/mol is= 2.06225 The RRMSE value at monopole order with cloud penetration is= 0.27221 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.57338 The RRMSE value at dipole order= 0.07568 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.55115 The RRMSE value at dipole order with cloud penetration= 0.07275 ****************************************************** 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.