80 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 7.691000 0.000000 0.000000 }, { 0.000000 10.214700 0.000000 }, { 0.000000 0.000000 15.815400 }] Cd 7.438889 2.970741 12.470127 1.066976 Cd 0.252111 8.078091 3.345273 1.066976 Cd 3.593389 2.970741 11.252973 1.066976 Cd 4.097611 8.078091 4.562427 1.066976 H 1.563580 0.317677 0.055354 0.125777 H 3.982400 0.199187 12.672880 0.115890 H 5.056063 8.547661 0.234068 0.120178 H 6.491973 8.371968 14.237023 0.168971 H 6.524275 9.663106 13.349779 0.170907 H 5.784401 8.379118 12.837360 0.169756 H 6.127420 5.425027 15.760046 0.125778 H 3.708600 5.306537 3.142520 0.115890 H 2.634937 3.440311 15.581332 0.120178 H 1.199027 3.264618 1.578377 0.168971 H 1.166725 4.555756 2.465621 0.170907 H 1.906599 3.271768 2.978040 0.169756 H 5.409080 0.317677 7.852346 0.125777 H 0.136900 0.199187 11.050220 0.115890 H 1.210563 8.547661 7.673632 0.120178 H 2.646473 8.371968 9.486077 0.168971 H 2.678775 9.663106 10.373321 0.170907 H 1.938901 8.379118 10.885740 0.169756 H 2.281920 5.425027 7.963054 0.125778 H 7.554100 5.306537 4.765180 0.115890 H 6.480437 3.440311 8.141768 0.120178 H 5.044527 3.264618 6.329323 0.168971 H 5.012225 4.555756 5.442079 0.170907 H 5.752099 3.271768 4.929660 0.169756 C 2.994106 9.151350 1.814026 0.632568 C 3.278673 9.506821 0.384314 -0.015503 C 2.361906 0.049031 15.475369 -0.137698 C 2.640320 0.401438 14.159528 -0.018127 C 3.807045 10.176906 13.553798 -0.180934 C 4.730734 9.378116 14.254420 0.216675 C 4.451551 9.065546 15.568680 -0.178723 C 5.995904 8.906197 13.612315 -0.520995 C 1.687405 1.263558 13.409878 0.589541 C 4.696894 4.044000 14.001374 0.632568 C 4.412327 4.399471 15.431086 -0.015503 C 5.329094 5.156381 0.340031 -0.137698 C 5.050680 5.508788 1.655872 -0.018127 C 3.883955 5.069556 2.261602 -0.180934 C 2.960266 4.270766 1.560980 0.216675 C 3.239449 3.958196 0.246720 -0.178722 C 1.695096 3.798847 2.203085 -0.520995 C 6.003595 6.370908 2.405522 0.589541 C 6.839606 9.151350 6.093674 0.632568 C 7.124173 9.506821 7.523386 -0.015503 C 6.207406 0.049031 8.247731 -0.137698 C 6.485820 0.401438 9.563572 -0.018127 C -0.038455 10.176906 10.169302 -0.180934 C 0.885234 9.378116 9.468680 0.216675 C 0.606051 9.065546 8.154420 -0.178723 C 2.150404 8.906197 10.110785 -0.520995 C 5.532905 1.263558 10.313222 0.589541 C 0.851394 4.044000 9.721726 0.632568 C 0.566827 4.399471 8.292014 -0.015503 C 1.483594 5.156381 7.567669 -0.137698 C 1.205180 5.508788 6.251828 -0.018127 C 0.038455 5.069556 5.646098 -0.180934 C 6.805766 4.270766 6.346720 0.216675 C 7.084949 3.958196 7.660980 -0.178722 C 5.540596 3.798847 5.704615 -0.520995 C 2.158095 6.370908 5.502178 0.589541 O 1.833534 9.148285 2.206248 -0.579433 O 4.028546 8.902111 2.536790 -0.595061 O 0.578363 1.546506 13.968161 -0.542401 O 1.929672 1.691554 12.249027 -0.608366 O 5.857466 4.040935 13.609152 -0.579433 O 3.662454 3.794761 13.278610 -0.595061 O 7.112637 6.653856 1.847239 -0.542401 O 5.761328 6.798904 3.566373 -0.608366 O 5.679034 9.148285 5.701452 -0.579433 O 0.183046 8.902111 5.370910 -0.595061 O 4.423863 1.546506 9.754939 -0.542401 O 5.775172 1.691554 11.474073 -0.608366 O 2.011966 4.040935 10.113948 -0.579433 O 7.507954 3.794761 10.444490 -0.595061 O 3.267137 6.653856 6.060461 -0.542401 O 1.915828 6.798904 4.341327 -0.608366 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 Cd 7.438889 2.970741 12.470127 1.066976 142.513306 0.34551988E+04 0.12429470E+06 20.780086 18.285935 0.692937 1.962484 0.998917 73.789564 193.746673 0.469174 0.362905 -1.208617 -0.071334 0.024805 0.026407 0.080007 0.050242 0.029002 0.040613 -0.089323 -0.015107 -0.066881 -0.027170 0.094051 23.219130 27.151450 -4.846119 0.093309 18.866984 -0.814202 23.638957 0.000006 2 Cd 0.252111 8.078091 3.345273 1.066976 142.513317 0.34551992E+04 0.12429471E+06 20.780088 18.285936 0.692936 1.962484 0.998917 73.789566 193.746682 0.469174 0.362905 -1.208617 0.071334 0.024805 -0.026407 0.080007 -0.050242 0.029002 -0.040613 -0.089323 -0.015107 -0.066881 -0.027170 0.094051 23.219132 27.151452 4.846119 0.093310 18.866985 0.814202 23.638959 0.000005 3 Cd 3.593389 2.970741 11.252973 1.066976 142.513341 0.34551999E+04 0.12429475E+06 20.780090 18.285938 0.692936 1.962483 0.998917 73.789570 193.746702 0.469174 0.362905 -1.208617 -0.071334 0.024805 -0.026407 0.080007 0.050242 -0.029002 -0.040613 -0.089323 -0.015107 -0.066881 -0.027170 0.094051 23.219135 27.151456 -4.846120 -0.093309 18.866987 0.814202 23.638961 0.000006 4 Cd 4.097611 8.078091 4.562427 1.066976 142.513349 0.34552001E+04 0.12429476E+06 20.780091 18.285939 0.692936 1.962483 0.998917 73.789571 193.746708 0.469174 0.362905 -1.208617 0.071334 0.024805 0.026407 0.080007 -0.050242 -0.029002 0.040613 -0.089323 -0.015107 -0.066881 -0.027170 0.094051 23.219136 27.151457 4.846120 -0.093310 18.866988 -0.814202 23.638963 0.000006 5 H 1.563580 0.317677 0.055354 0.125777 1.126748 0.85648184E+01 0.85288126E+02 1.766420 1.695577 -1.208576 2.311293 0.996290 3.510287 9.806535 0.488639 1.258774 -0.713872 -0.034983 0.009430 0.015854 0.039549 -0.004642 -0.007397 0.003058 0.016852 -0.000453 -0.009741 -0.004374 0.014115 1.776269 2.031860 -0.217336 -0.227936 1.577734 -0.002420 1.719214 0.000001 6 H 3.982400 0.199187 12.672880 0.115890 0.998985 0.72890376E+01 0.71112191E+02 1.746395 1.650295 -1.323083 2.252127 0.993430 3.844938 11.343737 0.448072 1.401148 -0.681351 0.010784 0.005668 -0.032291 0.034513 -0.007003 -0.006780 0.000764 0.010342 0.024708 -0.013119 -0.000084 0.013202 1.793691 1.587995 -0.005286 -0.174555 1.491417 -0.276268 2.301662 0.000000 7 H 5.056063 8.547661 0.234068 0.120178 1.051863 0.77198377E+01 0.75721351E+02 1.751460 1.656446 -1.260568 2.286343 0.994668 3.668212 10.537949 0.468509 1.332838 -0.696139 0.022994 -0.018001 0.018671 0.034661 -0.006407 -0.000438 -0.004810 0.008560 -0.003140 -0.009561 0.000913 0.008647 1.792006 1.774125 -0.373744 0.234859 1.777454 -0.380043 1.824438 0.000001 8 H 6.491973 8.371968 14.237023 0.168971 0.937699 0.66990746E+01 0.62153438E+02 1.526800 1.468468 -0.767224 2.534459 0.999968 2.994822 7.833820 0.546903 1.207106 -0.728141 0.003143 -0.004674 0.013155 0.014310 -0.002012 -0.001020 -0.002222 0.001980 0.009974 -0.004645 0.000557 0.004088 1.541666 1.510432 -0.231812 0.204210 1.535189 -0.317950 1.579379 0.000002 9 H 6.524275 9.663106 13.349779 0.170907 0.874363 0.61585601E+01 0.57152197E+02 1.566198 1.489561 -1.072866 2.389553 0.997962 3.346691 9.385194 0.488522 1.351041 -0.693022 0.004389 0.015008 -0.001323 0.015692 -0.000534 -0.001794 -0.000971 -0.000684 -0.013027 -0.004981 0.002176 0.002805 1.600243 1.669099 0.415744 -0.204916 1.737456 -0.249561 1.394175 0.000001 10 H 5.784401 8.379118 12.837360 0.169756 0.924274 0.67283104E+01 0.62108306E+02 1.474333 1.442110 -0.739866 2.541981 0.999987 2.941307 7.521200 0.572454 1.159103 -0.740117 -0.008103 -0.005131 -0.008299 0.012683 0.000582 0.005233 0.002774 0.002981 -0.000871 -0.005483 -0.001152 0.006634 1.471053 1.263236 0.052906 0.067429 1.455060 0.299714 1.694864 0.000001 11 H 6.127420 5.425027 15.760046 0.125778 1.126748 0.85648174E+01 0.85288114E+02 1.766419 1.695576 -1.208576 2.311293 0.996290 3.510287 9.806535 0.488639 1.258774 -0.713872 0.034983 0.009430 -0.015854 0.039549 0.004642 -0.007397 -0.003058 0.016852 -0.000453 -0.009741 -0.004374 0.014115 1.776269 2.031859 0.217335 -0.227936 1.577733 0.002420 1.719213 0.000001 12 H 3.708600 5.306537 3.142520 0.115890 0.998985 0.72890384E+01 0.71112200E+02 1.746395 1.650295 -1.323083 2.252127 0.993430 3.844938 11.343736 0.448072 1.401148 -0.681351 -0.010784 0.005668 0.032291 0.034513 0.007003 -0.006780 -0.000764 0.010342 0.024708 -0.013119 -0.000084 0.013202 1.793691 1.587995 0.005286 -0.174555 1.491416 0.276268 2.301662 0.000000 13 H 2.634937 3.440311 15.581332 0.120178 1.051863 0.77198395E+01 0.75721371E+02 1.751460 1.656446 -1.260568 2.286343 0.994668 3.668212 10.537948 0.468510 1.332838 -0.696139 -0.022994 -0.018001 -0.018671 0.034661 0.006407 -0.000438 0.004810 0.008560 -0.003140 -0.009561 0.000913 0.008647 1.792006 1.774125 0.373744 0.234859 1.777454 0.380043 1.824438 0.000001 14 H 1.199027 3.264618 1.578377 0.168971 0.937698 0.66990707E+01 0.62153394E+02 1.526800 1.468468 -0.767224 2.534459 0.999968 2.994821 7.833817 0.546903 1.207107 -0.728141 -0.003143 -0.004674 -0.013155 0.014310 0.002012 -0.001020 0.002222 0.001980 0.009974 -0.004645 0.000557 0.004088 1.541666 1.510431 0.231812 0.204210 1.535188 0.317950 1.579379 0.000002 15 H 1.166725 4.555756 2.465621 0.170907 0.874363 0.61585608E+01 0.57152203E+02 1.566198 1.489561 -1.072866 2.389553 0.997962 3.346691 9.385193 0.488522 1.351041 -0.693022 -0.004389 0.015008 0.001323 0.015692 0.000534 -0.001794 0.000971 -0.000684 -0.013027 -0.004981 0.002176 0.002805 1.600243 1.669099 -0.415744 -0.204916 1.737456 0.249561 1.394175 0.000001 16 H 1.906599 3.271768 2.978040 0.169756 0.924273 0.67283037E+01 0.62108233E+02 1.474333 1.442110 -0.739866 2.541981 0.999987 2.941305 7.521196 0.572453 1.159104 -0.740117 0.008103 -0.005131 0.008299 0.012683 -0.000582 0.005233 -0.002774 0.002981 -0.000871 -0.005483 -0.001152 0.006634 1.471053 1.263236 -0.052906 0.067429 1.455060 -0.299714 1.694864 0.000001 17 H 5.409080 0.317677 7.852346 0.125777 1.126747 0.85648139E+01 0.85288075E+02 1.766420 1.695577 -1.208576 2.311293 0.996290 3.510286 9.806534 0.488638 1.258775 -0.713872 -0.034983 0.009430 -0.015854 0.039549 -0.004642 0.007397 -0.003058 0.016852 -0.000453 -0.009741 -0.004374 0.014115 1.776269 2.031860 -0.217336 0.227937 1.577734 0.002420 1.719214 0.000001 18 H 0.136900 0.199187 11.050220 0.115890 0.998986 0.72890462E+01 0.71112292E+02 1.746395 1.650295 -1.323084 2.252126 0.993430 3.844940 11.343742 0.448072 1.401148 -0.681351 0.010784 0.005668 0.032291 0.034513 -0.007003 0.006780 -0.000764 0.010342 0.024708 -0.013119 -0.000084 0.013202 1.793692 1.587996 -0.005286 0.174555 1.491417 0.276268 2.301663 0.000000 19 H 1.210563 8.547661 7.673632 0.120178 1.051863 0.77198377E+01 0.75721351E+02 1.751460 1.656446 -1.260568 2.286343 0.994668 3.668212 10.537949 0.468509 1.332838 -0.696139 0.022994 -0.018001 -0.018671 0.034661 -0.006407 0.000438 0.004810 0.008560 -0.003140 -0.009561 0.000913 0.008647 1.792006 1.774125 -0.373744 -0.234859 1.777454 0.380043 1.824438 0.000001 20 H 2.646473 8.371968 9.486077 0.168971 0.937699 0.66990784E+01 0.62153483E+02 1.526801 1.468469 -0.767224 2.534459 0.999968 2.994823 7.833823 0.546903 1.207106 -0.728141 0.003143 -0.004674 -0.013155 0.014310 -0.002012 0.001020 0.002222 0.001980 0.009974 -0.004645 0.000557 0.004088 1.541667 1.510432 -0.231812 -0.204210 1.535189 0.317950 1.579379 0.000002 21 H 2.678775 9.663106 10.373321 0.170907 0.874364 0.61585680E+01 0.57152284E+02 1.566198 1.489561 -1.072866 2.389553 0.997962 3.346693 9.385199 0.488522 1.351040 -0.693022 0.004389 0.015008 0.001323 0.015692 -0.000534 0.001794 0.000971 -0.000684 -0.013027 -0.004981 0.002176 0.002805 1.600244 1.669099 0.415744 0.204916 1.737457 0.249561 1.394175 0.000001 22 H 1.938901 8.379118 10.885740 0.169756 0.924274 0.67283124E+01 0.62108333E+02 1.474334 1.442111 -0.739866 2.541981 0.999987 2.941307 7.521202 0.572453 1.159104 -0.740117 -0.008103 -0.005131 0.008299 0.012683 0.000582 -0.005233 -0.002774 0.002981 -0.000871 -0.005483 -0.001152 0.006634 1.471054 1.263237 0.052906 -0.067429 1.455060 -0.299714 1.694865 0.000001 23 H 2.281920 5.425027 7.963054 0.125778 1.126747 0.85648142E+01 0.85288080E+02 1.766419 1.695576 -1.208576 2.311293 0.996290 3.510286 9.806534 0.488638 1.258775 -0.713872 0.034983 0.009430 0.015854 0.039549 0.004642 0.007397 0.003058 0.016852 -0.000453 -0.009741 -0.004374 0.014115 1.776269 2.031860 0.217335 0.227936 1.577733 -0.002420 1.719214 0.000001 24 H 7.554100 5.306537 4.765180 0.115890 0.998986 0.72890412E+01 0.71112236E+02 1.746395 1.650295 -1.323084 2.252127 0.993430 3.844939 11.343741 0.448072 1.401148 -0.681351 -0.010784 0.005668 -0.032291 0.034513 0.007003 0.006780 0.000764 0.010342 0.024708 -0.013119 -0.000084 0.013202 1.793692 1.587996 0.005286 0.174555 1.491417 -0.276268 2.301662 0.000000 25 H 6.480437 3.440311 8.141768 0.120178 1.051863 0.77198383E+01 0.75721356E+02 1.751460 1.656446 -1.260568 2.286343 0.994668 3.668212 10.537948 0.468510 1.332838 -0.696139 -0.022994 -0.018001 0.018671 0.034661 0.006407 0.000438 -0.004810 0.008560 -0.003140 -0.009561 0.000913 0.008647 1.792006 1.774125 0.373744 -0.234859 1.777454 -0.380043 1.824438 0.000001 26 H 5.044527 3.264618 6.329323 0.168971 0.937698 0.66990708E+01 0.62153395E+02 1.526800 1.468468 -0.767224 2.534460 0.999968 2.994821 7.833817 0.546903 1.207107 -0.728141 -0.003143 -0.004674 0.013155 0.014310 0.002012 0.001020 -0.002222 0.001980 0.009974 -0.004645 0.000557 0.004088 1.541666 1.510431 0.231812 -0.204210 1.535188 -0.317950 1.579379 0.000002 27 H 5.012225 4.555756 5.442079 0.170907 0.874363 0.61585657E+01 0.57152256E+02 1.566198 1.489561 -1.072866 2.389553 0.997962 3.346692 9.385195 0.488522 1.351040 -0.693022 -0.004389 0.015008 -0.001323 0.015692 0.000534 0.001794 -0.000971 -0.000684 -0.013027 -0.004981 0.002176 0.002805 1.600244 1.669099 -0.415744 0.204916 1.737457 -0.249561 1.394175 0.000001 28 H 5.752099 3.271768 4.929660 0.169756 0.924274 0.67283086E+01 0.62108289E+02 1.474334 1.442110 -0.739866 2.541981 0.999987 2.941306 7.521199 0.572453 1.159104 -0.740117 0.008103 -0.005131 -0.008299 0.012683 -0.000582 -0.005233 0.002774 0.002981 -0.000871 -0.005483 -0.001152 0.006634 1.471054 1.263236 -0.052906 -0.067429 1.455060 0.299714 1.694865 0.000001 29 C 2.994106 9.151350 1.814026 0.632568 23.625385 0.24533137E+03 0.50533681E+04 7.596744 5.573388 -0.103534 2.027350 0.999223 21.950254 61.190856 0.626270 0.474807 -1.018778 -0.006792 -0.009527 0.062008 0.063102 -0.005695 0.008505 0.045824 -0.148993 -0.217687 -0.085330 -0.036343 0.121674 8.937497 9.472253 -0.160750 -0.802310 5.357862 -2.932758 11.982377 0.000005 30 C 3.278673 9.506821 0.384314 -0.015503 37.714127 0.43800332E+03 0.10227006E+05 9.679511 6.909873 -0.002247 2.002643 0.999180 27.105851 75.475583 0.641713 0.408784 -1.078507 0.018386 0.007329 -0.043905 0.048160 0.002611 0.008375 0.002297 0.027781 -0.039640 -0.015516 -0.007261 0.022777 11.764148 9.800615 -2.382659 -1.260898 8.452306 -4.740823 17.039524 -0.000002 31 C 2.361906 0.049031 15.475369 -0.137698 35.327083 0.45675888E+03 0.10922260E+05 9.487952 7.238876 -0.099258 1.932880 0.999560 30.318466 89.244195 0.595380 0.430216 -1.050686 0.015539 -0.007386 -0.013791 0.022050 0.016569 -0.010623 0.028455 0.009684 -0.079429 -0.047124 0.014574 0.032550 10.956455 9.131674 -2.760419 1.003786 8.948810 -4.937047 14.788881 0.000002 32 C 2.640320 0.401438 14.159528 -0.018127 36.930511 0.43788418E+03 0.10254897E+05 9.599637 6.953739 0.018469 2.010371 0.999370 27.330623 76.982042 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0.743875 0.350164 -1.148257 0.032507 0.010061 0.013790 0.036716 0.015578 0.040060 -0.021085 -0.047848 -0.229124 -0.095591 0.028146 0.067444 9.627642 13.547899 1.836499 4.579063 6.360564 1.973911 8.974464 -0.000001 74 O 0.183046 8.902111 5.370910 -0.595061 37.357890 0.56544843E+03 0.13769931E+05 8.852949 7.349002 0.314628 2.133621 0.996667 28.523539 75.539801 0.702219 0.358175 -1.139289 -0.017993 0.000954 0.027415 0.032806 -0.022206 -0.058118 -0.003707 -0.027773 -0.024184 -0.070963 0.016792 0.054171 9.894196 10.059542 -2.137999 -4.178731 7.266229 3.095744 12.356816 -0.000003 75 O 4.423863 1.546506 9.754939 -0.542401 30.156645 0.46713783E+03 0.10811516E+05 7.542594 6.577534 0.865918 2.336377 0.998948 26.823495 68.548184 0.761995 0.347306 -1.151701 0.015206 -0.024722 -0.005591 0.029558 -0.011751 0.014372 -0.026774 0.051802 -0.122567 -0.055771 0.002362 0.053409 8.134465 11.547099 -2.057872 0.475020 6.218956 0.313504 6.637339 0.000002 76 O 5.775172 1.691554 11.474073 -0.608366 42.005304 0.69153662E+03 0.17708458E+05 9.614107 8.206518 0.081325 2.058247 0.994536 29.157376 79.166295 0.654948 0.365203 -1.133843 0.004018 -0.036657 -0.015714 0.040084 0.058921 -0.002599 -0.000133 -0.067679 0.163027 -0.095150 0.040629 0.054520 10.628911 9.318704 0.409895 0.400885 8.486029 3.412368 14.081999 0.000002 77 O 2.011966 4.040935 10.113948 -0.579433 35.650377 0.49587518E+03 0.11660225E+05 8.485065 6.804657 0.607698 2.241985 0.998774 27.335029 70.630091 0.743875 0.350164 -1.148257 -0.032507 0.010061 -0.013790 0.036716 -0.015578 0.040060 0.021085 -0.047848 -0.229124 -0.095590 0.028146 0.067444 9.627643 13.547900 -1.836499 4.579064 6.360565 -1.973911 8.974465 -0.000001 78 O 7.507954 3.794761 10.444490 -0.595061 37.357885 0.56544834E+03 0.13769929E+05 8.852949 7.349001 0.314629 2.133621 0.996667 28.523538 75.539796 0.702219 0.358175 -1.139289 0.017993 0.000954 -0.027415 0.032806 0.022206 -0.058118 0.003707 -0.027773 -0.024184 -0.070963 0.016792 0.054171 9.894195 10.059542 2.137998 -4.178731 7.266229 -3.095744 12.356815 -0.000003 79 O 3.267137 6.653856 6.060461 -0.542401 30.156646 0.46713786E+03 0.10811516E+05 7.542595 6.577534 0.865918 2.336377 0.998948 26.823495 68.548185 0.761995 0.347306 -1.151701 -0.015206 -0.024722 0.005591 0.029558 0.011751 0.014372 0.026774 0.051802 -0.122568 -0.055771 0.002362 0.053409 8.134465 11.547099 2.057872 0.475020 6.218956 -0.313504 6.637340 0.000002 80 O 1.915828 6.798904 4.341327 -0.608366 42.005303 0.69153659E+03 0.17708457E+05 9.614107 8.206518 0.081325 2.058247 0.994536 29.157375 79.166293 0.654948 0.365203 -1.133843 -0.004018 -0.036657 0.015714 0.040085 -0.058921 -0.002599 0.000133 -0.067679 0.163027 -0.095150 0.040629 0.054520 10.628911 9.318704 -0.409895 0.400885 8.486029 -3.412368 14.081999 0.000002 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 0.000077 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= 18240 The rms potential error without charges in kcal/mol is= 3.73069 The rms potential error with partial charges in kcal/mol is= 0.38530 The RRMSE value at monopole order= 0.10328 The rms potential error with partial charges and cloud penetration in kcal/mol is= 0.37580 The RRMSE value at monopole order with cloud penetration is= 0.10073 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.24197 The RRMSE value at dipole order= 0.06486 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.22543 The RRMSE value at dipole order with cloud penetration= 0.06043 ****************************************************** 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.