304 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 12.120000 0.000000 0.000000 }, { 0.000000 22.701500 0.000000 }, { 0.000000 0.000000 12.988900 }] Ag 5.941588 21.382316 12.381149 0.345952 Ag 9.089030 16.990484 2.603755 0.402935 Ag 0.118412 12.669934 5.886699 0.345952 Ag 9.090970 17.061766 9.098205 0.402935 Ag 5.941588 1.319184 7.102201 0.345952 Ag 9.089030 5.711016 3.890695 0.402935 Ag 0.118412 10.031566 0.607751 0.345952 Ag 9.090970 5.639734 10.385145 0.402935 Ag 6.178412 1.319184 0.607751 0.345952 Ag 3.030970 5.711016 10.385145 0.402935 Ag 12.001588 10.031566 7.102201 0.345952 Ag 3.029030 5.639734 3.890695 0.402935 Ag 6.178412 21.382316 5.886699 0.345952 Ag 3.030970 16.990484 9.098205 0.402935 Ag 12.001588 12.669934 12.381149 0.345952 Ag 3.029030 17.061766 2.603755 0.402935 H 10.954056 15.389347 4.643532 0.113724 H 10.172316 14.261082 3.884980 0.113552 H 4.834668 18.719657 0.655939 0.121227 H 4.074744 19.825220 1.470343 0.112305 H 0.822948 12.560740 2.657529 0.115605 H 11.373408 12.549389 2.680909 0.119914 H 1.259268 15.414319 4.613657 0.124112 H 2.042220 14.299675 3.833024 0.114921 H 0.002424 17.085149 1.824940 0.117261 H 0.021816 17.105580 3.395298 0.112476 H 7.263516 18.692415 0.611777 0.116283 H 8.073132 19.786627 1.395008 0.113575 H 1.665288 0.837685 0.919614 0.178013 H 1.390164 22.410921 12.856413 0.185186 H 1.700436 1.169127 12.375824 0.182294 H 7.225944 18.662903 11.137982 0.113724 H 8.007684 19.791168 10.379430 0.113552 H 1.225332 15.332593 7.150389 0.121227 H 1.985256 14.227030 7.964793 0.112305 H 5.237052 21.491510 9.151979 0.115605 H 6.806592 21.502861 9.175359 0.119914 H 4.800732 18.637932 11.108107 0.124111 H 4.017780 19.752575 10.327474 0.114921 H 6.057576 16.967101 8.319390 0.117261 H 6.038184 16.946670 9.889748 0.112476 H 10.916484 15.359835 7.106227 0.116283 H 10.106868 14.265623 7.889458 0.113575 H 4.394712 10.513065 7.414064 0.178013 H 4.669836 11.641329 6.361963 0.185186 H 4.359564 10.181623 5.881374 0.182294 H 10.954056 7.312153 1.850918 0.113724 H 10.172316 8.440418 2.609470 0.113552 H 4.834668 3.981843 5.838511 0.121227 H 4.074744 2.876280 5.024107 0.112305 H 0.822948 10.140760 3.836921 0.115604 H 11.373408 10.152111 3.813541 0.119914 H 1.259268 7.287182 1.880793 0.124112 H 2.042220 8.401825 2.661426 0.114921 H 0.002424 5.616351 4.669510 0.117261 H 0.021816 5.595920 3.099152 0.112476 H 7.263516 4.009085 5.882673 0.116283 H 8.073132 2.914873 5.099442 0.113575 H 1.665288 21.863815 5.574836 0.178012 H 1.390164 0.290579 6.626937 0.185186 H 1.700436 21.532373 7.107526 0.182293 H 7.225944 4.038597 8.345368 0.113724 H 8.007684 2.910332 9.103920 0.113552 H 1.225332 7.368907 12.332961 0.121227 H 1.985256 8.474470 11.518557 0.112305 H 5.237052 1.209990 10.331371 0.115604 H 6.806592 1.198639 10.307991 0.119914 H 4.800732 4.063568 8.375243 0.124111 H 4.017780 2.948925 9.155876 0.114921 H 6.057576 5.734399 11.163960 0.117261 H 6.038184 5.754830 9.593602 0.112477 H 10.916484 7.341665 12.377123 0.116283 H 10.106868 8.435877 11.593892 0.113575 H 4.394712 12.188435 12.069286 0.178012 H 4.669836 11.060171 0.132487 0.185186 H 4.359564 12.519877 0.613076 0.182293 H 1.165944 7.312153 8.345368 0.113724 H 1.947684 8.440418 9.103920 0.113552 H 7.285332 3.981843 12.332961 0.121227 H 8.045256 2.876280 11.518557 0.112304 H 11.297052 10.140760 10.331371 0.115605 H 0.746592 10.152111 10.307991 0.119914 H 10.860732 7.287182 8.375243 0.124112 H 10.077780 8.401825 9.155876 0.114920 H -0.002424 5.616351 11.163960 0.117262 H -0.021816 5.595920 9.593602 0.112477 H 4.856484 4.009085 12.377123 0.116283 H 4.046868 2.914873 11.593892 0.113575 H 10.454712 21.863815 12.069286 0.178012 H 10.729836 0.290579 0.132487 0.185185 H 10.419564 21.532373 0.613076 0.182293 H 4.894056 4.038597 1.850918 0.113724 H 4.112316 2.910332 2.609470 0.113552 H 10.894668 7.368907 5.838511 0.121227 H 10.134744 8.474470 5.024107 0.112304 H 6.882948 1.209990 3.836921 0.115605 H 5.313408 1.198639 3.813541 0.119914 H 7.319268 4.063568 1.880793 0.124111 H 8.102220 2.948925 2.661426 0.114920 H 6.062424 5.734399 4.669510 0.117262 H 6.081816 5.754830 3.099152 0.112477 H 1.203516 7.341665 5.882673 0.116283 H 2.013132 8.435877 5.099442 0.113575 H 7.725288 12.188435 5.574836 0.178012 H 7.450164 11.060171 6.626937 0.185185 H 7.760436 12.519877 7.107526 0.182293 H 1.165944 15.389347 11.137982 0.113724 H 1.947684 14.261082 10.379430 0.113552 H 7.285332 18.719657 7.150389 0.121227 H 8.045256 19.825220 7.964793 0.112304 H 11.297052 12.560740 9.151979 0.115604 H 0.746592 12.549389 9.175359 0.119913 H 10.860732 15.414319 11.108107 0.124112 H 10.077780 14.299675 10.327474 0.114920 H -0.002424 17.085149 8.319390 0.117262 H -0.021816 17.105580 9.889748 0.112477 H 4.856484 18.692415 7.106227 0.116283 H 4.046868 19.786627 7.889458 0.113575 H 10.454712 0.837685 7.414064 0.178011 H 10.729836 22.410921 6.361963 0.185185 H 10.419564 1.169127 5.881374 0.182293 H 4.894056 18.662903 4.643532 0.113724 H 4.112316 19.791168 3.884980 0.113552 H 10.894668 15.332593 0.655939 0.121227 H 10.134744 14.227030 1.470343 0.112304 H 6.882948 21.491510 2.657529 0.115604 H 5.313408 21.502861 2.680909 0.119913 H 7.319268 18.637932 4.613657 0.124111 H 8.102220 19.752575 3.833024 0.114920 H 6.062424 16.967101 1.824940 0.117262 H 6.081816 16.946670 3.395298 0.112477 H 1.203516 15.359835 0.611777 0.116283 H 2.013132 14.265623 1.395008 0.113575 H 7.725288 10.513065 0.919614 0.178011 H 7.450164 11.641329 12.856413 0.185185 H 7.760436 10.181623 12.375824 0.182292 H 5.532780 14.231570 5.880075 0.169599 H 4.069896 14.059039 5.343633 0.173900 H 4.330476 14.170276 6.885416 0.175047 H 0.527220 19.820680 12.374525 0.169599 H 1.990104 19.993211 11.838083 0.173900 H 1.729524 19.881974 0.390966 0.175047 H 5.532780 8.469930 0.614375 0.169599 H 4.069896 8.642461 1.150817 0.173900 H 4.330476 8.531224 12.597934 0.175047 H 0.527220 2.880820 7.108825 0.169599 H 1.990104 2.708289 7.645267 0.173900 H 1.729524 2.819526 6.103484 0.175047 H 6.587220 8.469930 7.108825 0.169599 H 8.050104 8.642461 7.645267 0.173900 H 7.789524 8.531224 6.103484 0.175047 H 11.592780 2.880820 0.614375 0.169599 H 10.129896 2.708289 1.150817 0.173900 H 10.390476 2.819526 12.597934 0.175047 H 6.587220 14.231570 12.374525 0.169599 H 8.050104 14.059039 11.838083 0.173900 H 7.789524 14.170276 0.390966 0.175047 H 11.592780 19.820680 5.880075 0.169599 H 10.129896 19.993211 5.343633 0.173900 H 10.390476 19.881974 6.885416 0.175047 C 4.900116 19.228171 3.853807 -0.066337 C 4.863756 19.259953 1.461251 -0.067679 C 0.033936 13.126007 2.660127 -0.066243 C 1.242300 14.849051 3.825231 -0.066934 C 6.074544 17.525558 2.617263 -0.063550 C 7.272000 19.237251 1.413192 -0.058880 C 3.369360 0.177072 0.015587 0.709421 C 1.897992 0.503973 0.050657 -0.629204 C 1.159884 14.824079 10.348257 -0.066337 C 1.196244 14.792297 7.955701 -0.067679 C 6.026064 20.926243 9.154577 -0.066243 C 4.817700 19.203199 10.319681 -0.066934 C -0.014544 16.526692 9.111713 -0.063550 C 10.908000 14.814999 7.907642 -0.058880 C 2.690640 11.173678 6.510037 0.709421 C 4.162008 10.846777 6.545107 -0.629204 C 4.900116 3.473330 2.640643 -0.066338 C 4.863756 3.441547 5.033199 -0.067679 C 0.033936 9.575493 3.834323 -0.066243 C 1.242300 7.852449 2.669219 -0.066934 C 6.074544 5.175942 3.877187 -0.063550 C 7.272000 3.464249 5.081258 -0.058880 C 3.369360 22.524428 6.478863 0.709421 C 1.897992 22.197527 6.443793 -0.629204 C 1.159884 7.877420 9.135093 -0.066337 C 1.196244 7.909203 11.527649 -0.067679 C 6.026064 1.775257 10.328773 -0.066243 C 4.817700 3.498301 9.163669 -0.066934 C -0.014544 6.174808 10.371637 -0.063550 C 10.908000 7.886501 11.575708 -0.058880 C 2.690640 11.527822 -0.015587 0.709421 C 4.162008 11.854723 12.938243 -0.629204 C 7.219884 3.473330 9.135093 -0.066338 C 7.256244 3.441547 11.527649 -0.067679 C -0.033936 9.575493 10.328773 -0.066243 C 10.877700 7.852449 9.163669 -0.066934 C 6.045456 5.175942 10.371637 -0.063550 C 4.848000 3.464249 11.575708 -0.058880 C 8.750640 22.524428 -0.015587 0.709421 C 10.222008 22.197527 12.938243 -0.629203 C 10.960116 7.877420 2.640643 -0.066337 C 10.923756 7.909203 5.033199 -0.067679 C 6.093936 1.775257 3.834323 -0.066243 C 7.302300 3.498301 2.669219 -0.066933 C 0.014544 6.174808 3.877187 -0.063550 C 1.212000 7.886501 5.081258 -0.058880 C 9.429360 11.527822 6.478863 0.709421 C 7.957992 11.854723 6.443793 -0.629203 C 7.219884 19.228171 10.348257 -0.066338 C 7.256244 19.259953 7.955701 -0.067679 C -0.033936 13.126007 9.154577 -0.066243 C 10.877700 14.849051 10.319681 -0.066933 C 6.045456 17.525558 9.111713 -0.063549 C 4.848000 19.237251 7.907642 -0.058880 C 8.750640 0.177072 6.510037 0.709421 C 10.222008 0.503973 6.545107 -0.629203 C 10.960116 14.824079 3.853807 -0.066338 C 10.923756 14.792297 1.461251 -0.067679 C 6.093936 20.926243 2.660127 -0.066243 C 7.302300 19.203199 3.825231 -0.066933 C 0.014544 16.526692 2.617263 -0.063550 C 1.212000 14.814999 1.413192 -0.058880 C 9.429360 11.173678 0.015587 0.709421 C 7.957992 10.846777 0.050657 -0.629203 C 4.472280 15.940993 5.934628 0.702412 C 4.612872 14.472206 6.017757 -0.645512 C 1.587720 18.111257 12.429078 0.702412 C 1.447128 19.580044 12.512207 -0.645512 C 4.472280 6.760507 0.559822 0.702412 C 4.612872 8.229294 0.476693 -0.645512 C 1.587720 4.590243 7.054272 0.702412 C 1.447128 3.121456 6.971143 -0.645512 C 7.647720 6.760507 7.054272 0.702412 C 7.507128 8.229294 6.971143 -0.645512 C 10.532280 4.590243 0.559822 0.702412 C 10.672872 3.121456 0.476693 -0.645512 C 7.647720 15.940993 12.429078 0.702412 C 7.507128 14.472206 12.512207 -0.645512 C 10.532280 18.111257 5.934628 0.702412 C 10.672872 19.580044 6.017757 -0.645512 N 6.107268 20.074482 3.869393 -0.100359 N 4.843152 18.374821 2.641942 -0.079936 N 6.069696 20.115118 1.430078 -0.109864 N 7.297452 18.359157 2.613367 -0.083661 N 12.072732 13.977768 10.363843 -0.100359 N 1.216848 15.677429 9.136392 -0.079936 N -0.009696 13.937132 7.924528 -0.109864 N 10.882548 15.693093 9.107817 -0.083661 N 6.107268 2.627018 2.625057 -0.100359 N 4.843152 4.326679 3.852508 -0.079936 N 6.069696 2.586382 5.064372 -0.109864 N 7.297452 4.342343 3.881083 -0.083661 N 12.072732 8.723732 9.119507 -0.100359 N 1.216848 7.024071 10.346958 -0.079936 N -0.009696 8.764368 11.558822 -0.109864 N 10.882548 7.008407 10.375533 -0.083661 N 6.012732 2.627018 9.119507 -0.100359 N 7.276848 4.326679 10.346958 -0.079936 N 6.050304 2.586382 11.558822 -0.109864 N 4.822548 4.342343 10.375533 -0.083661 N 0.047268 8.723732 2.625057 -0.100359 N 10.903152 7.024071 3.852508 -0.079936 N 0.009696 8.764368 5.064372 -0.109864 N 1.237452 7.008407 3.881083 -0.083661 N 6.012732 20.074482 10.363843 -0.100359 N 7.276848 18.374821 9.136392 -0.079936 N 6.050304 20.115118 7.924528 -0.109864 N 4.822548 18.359157 9.107817 -0.083661 N 0.047268 13.977768 3.869393 -0.100359 N 10.903152 15.677429 2.641942 -0.079936 N 0.009696 13.937132 1.430078 -0.109864 N 1.237452 15.693093 2.613367 -0.083661 O 3.861432 22.427947 11.956282 -0.595973 O 8.096160 22.313304 11.923810 -0.613478 O 2.198568 11.624303 5.461832 -0.595973 O 10.083840 11.738946 5.429360 -0.613477 O 3.861432 0.273553 7.527068 -0.595973 O 8.096160 0.388196 7.559540 -0.613478 O 2.198568 11.077197 1.032618 -0.595973 O 10.083840 10.962554 1.065090 -0.613478 O 8.258568 0.273553 1.032618 -0.595973 O 4.023840 0.388196 1.065090 -0.613477 O 9.921432 11.077197 7.527068 -0.595973 O 2.036160 10.962554 7.559540 -0.613477 O 8.258568 22.427947 5.461832 -0.595973 O 4.023840 22.313304 5.429360 -0.613478 O 9.921432 11.624303 11.956282 -0.595973 O 2.036160 11.738946 11.923810 -0.613478 O 5.533992 16.658361 5.870983 -0.696369 O 3.389964 16.451777 6.077506 -0.675730 O 0.526008 17.393889 12.365433 -0.696369 O 2.670036 17.600473 12.571956 -0.675730 O 5.533992 6.043139 0.623467 -0.696369 O 3.389964 6.249723 0.416944 -0.675730 O 0.526008 5.307611 7.117917 -0.696369 O 2.670036 5.101027 6.911394 -0.675730 O 6.586008 6.043139 7.117917 -0.696369 O 8.730036 6.249723 6.911394 -0.675730 O 11.593992 5.307611 0.623467 -0.696369 O 9.449964 5.101027 0.416944 -0.675730 O 6.586008 16.658361 12.365433 -0.696369 O 8.730036 16.451777 12.571956 -0.675730 O 11.593992 17.393889 5.870983 -0.696369 O 9.449964 17.600473 6.077506 -0.675730 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 Ag 5.941588 21.382316 12.381149 0.345952 168.756906 0.51869260E+04 0.20381657E+06 24.330156 23.527177 1.858133 2.242750 0.995276 83.515054 219.465461 0.389507 0.400185 -1.195174 -0.002826 0.045268 -0.051390 0.068543 0.000223 -0.011874 -0.041050 0.209922 -0.249165 -0.115772 -0.031356 0.147128 26.144711 18.006068 -0.147995 -0.166312 30.718504 2.173950 29.709562 -0.000001 2 Ag 9.089030 16.990484 2.603755 0.402935 173.429480 0.40709446E+04 0.15083908E+06 24.505570 20.661995 1.798735 2.250022 0.997462 80.486418 206.613561 0.420346 0.393261 -1.198211 -0.008447 -0.008101 -0.038973 0.040692 0.037283 0.009063 0.018020 0.034124 0.235409 -0.080913 -0.001921 0.082835 29.035895 42.470051 -20.703187 1.103867 27.334509 0.847437 17.303124 -0.000003 3 Ag 0.118412 12.669934 5.886699 0.345952 168.756908 0.51869261E+04 0.20381657E+06 24.330157 23.527178 1.858133 2.242750 0.995276 83.515054 219.465462 0.389507 0.400185 -1.195174 0.002826 -0.045268 -0.051390 0.068543 0.000223 0.011874 0.041050 0.209922 -0.249165 -0.115772 -0.031356 0.147128 26.144712 18.006068 -0.147995 0.166313 30.718504 -2.173950 29.709562 -0.000001 4 Ag 9.090970 17.061766 9.098205 0.402935 173.429478 0.40709445E+04 0.15083907E+06 24.505570 20.661994 1.798735 2.250022 0.997462 80.486418 206.613560 0.420346 0.393261 -1.198211 0.008447 0.008101 -0.038973 0.040692 0.037283 -0.009063 -0.018020 0.034124 0.235409 -0.080913 -0.001921 0.082835 29.035895 42.470050 -20.703187 -1.103867 27.334509 -0.847437 17.303124 -0.000003 5 Ag 5.941588 1.319184 7.102201 0.345952 168.756907 0.51869260E+04 0.20381656E+06 24.330156 23.527177 1.858133 2.242750 0.995276 83.515054 219.465460 0.389507 0.400185 -1.195174 -0.002826 -0.045268 0.051390 0.068543 -0.000224 0.011874 -0.041050 0.209922 -0.249165 -0.115772 -0.031356 0.147128 26.144711 18.006068 0.147995 0.166312 30.718503 2.173950 29.709561 -0.000001 6 Ag 9.089030 5.711016 3.890695 0.402935 173.429473 0.40709445E+04 0.15083907E+06 24.505570 20.661994 1.798735 2.250022 0.997462 80.486418 206.613560 0.420346 0.393261 -1.198211 -0.008447 0.008101 0.038973 0.040692 -0.037283 -0.009063 0.018020 0.034124 0.235409 -0.080913 -0.001921 0.082835 29.035894 42.470049 20.703186 -1.103868 27.334509 0.847436 17.303124 -0.000004 7 Ag 0.118412 10.031566 0.607751 0.345952 168.756907 0.51869260E+04 0.20381657E+06 24.330156 23.527177 1.858133 2.242750 0.995276 83.515054 219.465461 0.389507 0.400185 -1.195174 0.002826 0.045268 0.051390 0.068543 -0.000224 -0.011874 0.041050 0.209922 -0.249165 -0.115772 -0.031356 0.147128 26.144711 18.006068 0.147994 -0.166312 30.718504 -2.173949 29.709561 -0.000001 8 Ag 9.090970 5.639734 10.385145 0.402935 173.429466 0.40709443E+04 0.15083906E+06 24.505569 20.661994 1.798735 2.250022 0.997462 80.486416 206.613553 0.420346 0.393261 -1.198211 0.008447 -0.008100 0.038973 0.040692 -0.037283 0.009063 -0.018020 0.034124 0.235409 -0.080913 -0.001921 0.082835 29.035893 42.470048 20.703186 1.103868 27.334508 -0.847436 17.303123 -0.000004 9 Ag 6.178412 1.319184 0.607751 0.345952 168.756911 0.51869262E+04 0.20381657E+06 24.330157 23.527178 1.858133 2.242750 0.995276 83.515055 219.465465 0.389507 0.400185 -1.195174 0.002826 -0.045268 0.051390 0.068543 0.000224 -0.011874 -0.041050 0.209922 -0.249165 -0.115772 -0.031356 0.147128 26.144712 18.006069 -0.147994 -0.166312 30.718504 2.173950 29.709563 -0.000001 10 Ag 3.030970 5.711016 10.385145 0.402935 173.429456 0.40709440E+04 0.15083905E+06 24.505568 20.661993 1.798735 2.250022 0.997462 80.486415 206.613547 0.420346 0.393261 -1.198211 0.008447 0.008100 0.038973 0.040692 0.037283 0.009063 0.018020 0.034124 0.235409 -0.080913 -0.001921 0.082835 29.035892 42.470046 -20.703185 1.103868 27.334507 0.847436 17.303122 -0.000004 11 Ag 12.001588 10.031566 7.102201 0.345952 168.756908 0.51869260E+04 0.20381657E+06 24.330156 23.527177 1.858133 2.242750 0.995276 83.515053 219.465458 0.389507 0.400185 -1.195174 -0.002826 0.045268 0.051390 0.068543 0.000223 0.011874 0.041050 0.209922 -0.249165 -0.115772 -0.031356 0.147128 26.144711 18.006068 -0.147994 0.166312 30.718504 -2.173950 29.709562 -0.000001 12 Ag 3.029030 5.639734 3.890695 0.402935 173.429461 0.40709442E+04 0.15083906E+06 24.505568 20.661993 1.798735 2.250022 0.997462 80.486417 206.613553 0.420346 0.393261 -1.198211 -0.008447 -0.008100 0.038973 0.040692 0.037283 -0.009063 -0.018020 0.034124 0.235409 -0.080913 -0.001921 0.082835 29.035892 42.470046 -20.703185 -1.103868 27.334507 -0.847436 17.303123 -0.000004 13 Ag 6.178412 21.382316 5.886699 0.345952 168.756900 0.51869259E+04 0.20381656E+06 24.330155 23.527176 1.858133 2.242750 0.995276 83.515052 219.465452 0.389508 0.400185 -1.195174 0.002826 0.045268 -0.051390 0.068543 -0.000224 0.011874 -0.041050 0.209922 -0.249165 -0.115772 -0.031356 0.147128 26.144710 18.006067 0.147995 0.166312 30.718501 2.173949 29.709560 -0.000001 14 Ag 3.030970 16.990484 9.098205 0.402935 173.429462 0.40709442E+04 0.15083906E+06 24.505568 20.661993 1.798735 2.250022 0.997462 80.486417 206.613553 0.420346 0.393261 -1.198211 0.008447 -0.008101 -0.038973 0.040692 -0.037283 -0.009063 0.018020 0.034124 0.235409 -0.080913 -0.001921 0.082835 29.035892 42.470047 20.703185 -1.103867 27.334507 0.847437 17.303123 -0.000003 15 Ag 12.001588 12.669934 12.381149 0.345952 168.756905 0.51869260E+04 0.20381657E+06 24.330155 23.527177 1.858133 2.242750 0.995276 83.515054 219.465458 0.389507 0.400185 -1.195174 -0.002826 -0.045268 -0.051390 0.068543 -0.000223 -0.011874 0.041050 0.209922 -0.249165 -0.115772 -0.031356 0.147128 26.144710 18.006067 0.147995 -0.166312 30.718502 -2.173950 29.709561 -0.000001 16 Ag 3.029030 17.061766 2.603755 0.402935 173.429478 0.40709445E+04 0.15083907E+06 24.505570 20.661994 1.798735 2.250022 0.997462 80.486418 206.613560 0.420346 0.393261 -1.198211 -0.008447 0.008100 -0.038973 0.040692 -0.037283 0.009063 -0.018020 0.034124 0.235409 -0.080913 -0.001921 0.082835 29.035895 42.470051 20.703187 1.103867 27.334509 -0.847437 17.303124 -0.000003 17 H 10.954056 15.389347 4.643532 0.113724 1.099770 0.83352416E+01 0.84235661E+02 1.879427 1.772421 -1.472024 2.172162 0.992160 4.075594 12.306460 0.428826 1.413340 -0.678716 -0.000673 0.018557 0.030718 0.035894 0.000156 -0.003488 -0.004107 0.005086 0.016183 -0.006806 -0.001351 0.008158 1.945488 1.476132 -0.070754 -0.090842 1.873317 0.544083 2.487015 -0.000002 18 H 10.172316 14.261082 3.884980 0.113552 1.162185 0.94762178E+01 0.97363221E+02 1.860657 1.827800 -1.051643 2.382255 0.996136 3.664405 10.604679 0.450913 1.322068 -0.700945 -0.031135 -0.024236 0.005938 0.039901 0.006166 -0.002247 0.001158 0.012592 -0.008050 -0.008163 -0.002201 0.010364 1.854323 2.063003 0.378717 -0.098082 1.849376 -0.067056 1.650588 0.000001 19 H 4.834668 18.719657 0.655939 0.121227 0.957133 0.71739455E+01 0.69954601E+02 1.730355 1.660752 -1.357843 2.241780 0.992939 3.867385 11.537627 0.435678 1.441726 -0.674154 0.000993 -0.024684 -0.035213 0.043015 -0.001986 -0.002440 0.003713 -0.010718 0.025193 -0.010093 -0.000329 0.010422 1.773322 1.518877 0.052190 0.123167 1.593980 0.375267 2.207108 -0.000002 20 H 4.074744 19.825220 1.470343 0.112305 1.077064 0.86083154E+01 0.86808362E+02 1.797111 1.763118 -1.197229 2.315687 0.993855 3.728307 10.876818 0.448525 1.354178 -0.693051 -0.029757 0.024778 -0.003030 0.038840 -0.009051 -0.000310 -0.001064 0.004745 -0.011412 -0.007727 -0.003543 0.011270 1.799872 2.094702 -0.335799 0.167434 1.738125 -0.045141 1.566789 -0.000000 21 H 0.822948 12.560740 2.657529 0.115605 1.029603 0.80042534E+01 0.79807857E+02 1.784142 1.729508 -1.315951 2.259523 0.992680 3.846820 11.412200 0.438355 1.401379 -0.682440 0.031231 -0.023483 0.003362 0.039219 -0.005417 0.002606 -0.004993 0.000985 -0.011797 -0.006953 -0.002577 0.009530 1.811963 1.840602 -0.420734 -0.034016 2.066547 0.019880 1.528739 0.000002 22 H 11.373408 12.549389 2.680909 0.119914 1.013974 0.78465187E+01 0.77858062E+02 1.768751 1.714813 -1.317441 2.263439 0.992732 3.802494 11.258791 0.439230 1.405360 -0.681858 -0.031223 -0.024133 0.004022 0.039666 0.006116 -0.001418 -0.005142 0.000083 -0.013944 -0.007747 -0.002213 0.009960 1.796778 1.803978 0.409691 0.020290 2.067352 -0.000789 1.519004 0.000001 23 H 1.259268 15.414319 4.613657 0.124112 0.963704 0.72060975E+01 0.70267697E+02 1.732268 1.659938 -1.336570 2.254180 0.993118 3.824858 11.368904 0.438062 1.433887 -0.675832 -0.002663 0.024029 0.034680 0.042275 -0.001730 -0.002006 0.003891 -0.008217 0.025418 -0.008788 -0.001518 0.010307 1.777393 1.506793 0.043400 0.115123 1.616003 0.387715 2.209383 -0.000002 24 H 2.042220 14.299675 3.833024 0.114921 1.092672 0.86945108E+01 0.87803420E+02 1.810886 1.769546 -1.180570 2.327324 0.994137 3.682300 10.713268 0.449086 1.350548 -0.694250 0.029618 -0.024891 0.003700 0.038865 -0.006937 -0.001339 0.000279 0.006628 -0.015100 -0.005633 -0.004679 0.010312 1.816155 2.115689 -0.327515 0.175885 1.720720 -0.045523 1.612055 0.000000 25 H 0.002424 17.085149 1.824940 0.117261 1.166780 0.92058192E+01 0.94709171E+02 1.915256 1.836054 -1.308609 2.257313 0.993590 3.891158 11.587391 0.433548 1.373218 -0.688414 0.000406 0.023345 -0.031993 0.039607 0.002384 0.000229 -0.002257 -0.014769 -0.018981 -0.006754 -0.004445 0.011199 1.943962 1.560125 0.038715 -0.083682 1.926350 -0.529664 2.345411 0.000002 26 H 0.021816 17.105580 3.395298 0.112476 1.283318 0.10406454E+02 0.11031309E+03 2.031774 1.945024 -1.479144 2.173246 0.992225 4.039980 12.182971 0.423841 1.363259 -0.690168 -0.000064 0.023343 0.029350 0.037501 -0.002461 0.000319 -0.000772 -0.017278 -0.019948 -0.006725 -0.005617 0.012342 2.060702 1.645286 -0.041503 -0.094050 2.063714 0.566880 2.473107 0.000002 27 H 7.263516 18.692415 0.611777 0.116283 1.080297 0.82264150E+01 0.82900485E+02 1.859560 1.763228 -1.492543 2.165149 0.992380 4.060529 12.261623 0.428866 1.417221 -0.677946 0.000602 -0.018685 -0.031745 0.036841 0.001303 -0.003007 -0.004799 0.002807 0.016907 -0.006173 -0.002479 0.008653 1.917139 1.469237 -0.064937 -0.083340 1.842087 0.514614 2.440092 -0.000001 28 H 8.073132 19.786627 1.395008 0.113575 1.020872 0.80184743E+01 0.79192945E+02 1.718174 1.689963 -0.957389 2.430494 0.996804 3.562859 10.183119 0.464320 1.335654 -0.697594 0.031139 0.023722 -0.006418 0.039668 0.008185 -0.003485 -0.001807 0.008522 -0.006201 -0.008208 -0.003193 0.011401 1.714184 1.929989 0.367224 -0.093258 1.722851 -0.057223 1.489712 0.000002 29 H 1.665288 0.837685 0.919614 0.178013 0.997970 0.73882802E+01 0.70052535E+02 1.570037 1.525048 -1.073232 2.388571 0.999103 3.068809 8.041948 0.547231 1.180469 -0.734243 0.004695 0.002014 0.011567 0.012645 0.001186 -0.000840 0.000826 -0.002119 0.009400 -0.003347 -0.000024 0.003371 1.572531 1.478813 -0.105482 -0.172313 1.425436 0.257268 1.813344 0.000005 30 H 1.390164 22.410921 12.856413 0.185186 0.887786 0.62289764E+01 0.57587036E+02 1.546617 1.470493 -0.953837 2.455807 0.998931 3.195331 8.752114 0.508930 1.301788 -0.704141 -0.002322 -0.011860 -0.002176 0.012279 0.003338 -0.000031 0.001682 -0.005705 -0.002602 -0.004135 -0.001071 0.005206 1.579327 1.612897 0.366584 0.069604 1.924763 0.125266 1.200320 0.000000 31 H 1.700436 1.169127 12.375824 0.182294 0.950387 0.69073016E+01 0.64568314E+02 1.539250 1.489804 -0.864331 2.489057 0.999878 3.006413 7.889994 0.543769 1.204983 -0.728566 0.001254 0.006070 -0.006756 0.009169 0.000292 -0.000706 -0.003274 -0.003584 0.005077 -0.002787 -0.001899 0.004686 1.550522 1.416839 -0.136506 0.085915 1.696197 -0.370333 1.538529 0.000004 32 H 7.225944 18.662903 11.137982 0.113724 1.099770 0.83352420E+01 0.84235668E+02 1.879427 1.772421 -1.472024 2.172162 0.992160 4.075594 12.306461 0.428826 1.413340 -0.678716 0.000673 -0.018557 0.030718 0.035894 0.000156 0.003488 0.004107 0.005086 0.016183 -0.006806 -0.001351 0.008158 1.945488 1.476132 -0.070754 0.090842 1.873318 -0.544083 2.487016 -0.000002 33 H 8.007684 19.791168 10.379430 0.113552 1.162185 0.94762182E+01 0.97363223E+02 1.860656 1.827800 -1.051643 2.382255 0.996136 3.664405 10.604678 0.450913 1.322068 -0.700945 0.031135 0.024236 0.005938 0.039901 0.006166 0.002247 -0.001158 0.012592 -0.008050 -0.008163 -0.002201 0.010364 1.854322 2.063003 0.378717 0.098082 1.849376 0.067056 1.650588 0.000001 34 H 1.225332 15.332593 7.150389 0.121227 0.957133 0.71739446E+01 0.69954592E+02 1.730355 1.660752 -1.357843 2.241780 0.992939 3.867385 11.537628 0.435677 1.441726 -0.674154 -0.000993 0.024684 -0.035213 0.043015 -0.001986 0.002440 -0.003714 -0.010718 0.025193 -0.010093 -0.000329 0.010422 1.773322 1.518877 0.052190 -0.123167 1.593980 -0.375267 2.207108 -0.000002 35 H 1.985256 14.227030 7.964793 0.112305 1.077064 0.86083154E+01 0.86808362E+02 1.797111 1.763118 -1.197229 2.315687 0.993855 3.728307 10.876818 0.448525 1.354178 -0.693051 0.029757 -0.024778 -0.003030 0.038840 -0.009051 0.000310 0.001064 0.004745 -0.011412 -0.007727 -0.003543 0.011270 1.799872 2.094702 -0.335799 -0.167434 1.738125 0.045141 1.566789 -0.000000 36 H 5.237052 21.491510 9.151979 0.115605 1.029603 0.80042528E+01 0.79807849E+02 1.784142 1.729508 -1.315951 2.259523 0.992680 3.846820 11.412199 0.438355 1.401379 -0.682440 -0.031231 0.023483 0.003362 0.039219 -0.005417 -0.002606 0.004993 0.000985 -0.011797 -0.006953 -0.002577 0.009530 1.811963 1.840602 -0.420734 0.034016 2.066547 -0.019880 1.528739 0.000002 37 H 6.806592 21.502861 9.175359 0.119914 1.013974 0.78465186E+01 0.77858062E+02 1.768751 1.714813 -1.317441 2.263439 0.992732 3.802494 11.258791 0.439230 1.405360 -0.681858 0.031223 0.024133 0.004022 0.039666 0.006116 0.001418 0.005142 0.000083 -0.013944 -0.007747 -0.002213 0.009960 1.796778 1.803978 0.409691 -0.020290 2.067353 0.000789 1.519004 0.000001 38 H 4.800732 18.637932 11.108107 0.124111 0.963704 0.72060976E+01 0.70267698E+02 1.732269 1.659938 -1.336570 2.254180 0.993118 3.824859 11.368907 0.438062 1.433887 -0.675832 0.002663 -0.024029 0.034680 0.042275 -0.001730 0.002006 -0.003891 -0.008217 0.025418 -0.008788 -0.001518 0.010307 1.777393 1.506793 0.043400 -0.115123 1.616002 -0.387715 2.209384 -0.000002 39 H 4.017780 19.752575 10.327474 0.114921 1.092673 0.86945116E+01 0.87803427E+02 1.810886 1.769546 -1.180570 2.327324 0.994137 3.682300 10.713267 0.449086 1.350548 -0.694250 -0.029618 0.024891 0.003700 0.038865 -0.006938 0.001339 -0.000279 0.006628 -0.015100 -0.005633 -0.004679 0.010312 1.816155 2.115689 -0.327515 -0.175885 1.720720 0.045523 1.612055 0.000000 40 H 6.057576 16.967101 8.319390 0.117261 1.166780 0.92058199E+01 0.94709178E+02 1.915255 1.836053 -1.308609 2.257313 0.993590 3.891158 11.587390 0.433548 1.373218 -0.688414 -0.000406 -0.023345 -0.031993 0.039607 0.002384 -0.000229 0.002257 -0.014769 -0.018981 -0.006754 -0.004445 0.011199 1.943962 1.560125 0.038715 0.083682 1.926350 0.529664 2.345411 0.000002 41 H 6.038184 16.946670 9.889748 0.112476 1.283318 0.10406454E+02 0.11031309E+03 2.031774 1.945024 -1.479144 2.173246 0.992225 4.039980 12.182971 0.423841 1.363259 -0.690168 0.000064 -0.023343 0.029350 0.037501 -0.002461 -0.000319 0.000772 -0.017278 -0.019948 -0.006725 -0.005617 0.012342 2.060702 1.645286 -0.041503 0.094050 2.063714 -0.566880 2.473107 0.000002 42 H 10.916484 15.359835 7.106227 0.116283 1.080297 0.82264180E+01 0.82900525E+02 1.859560 1.763228 -1.492544 2.165149 0.992380 4.060530 12.261628 0.428866 1.417221 -0.677946 -0.000602 0.018685 -0.031745 0.036841 0.001303 0.003007 0.004799 0.002807 0.016907 -0.006173 -0.002479 0.008653 1.917140 1.469238 -0.064937 0.083340 1.842088 -0.514614 2.440093 -0.000001 43 H 10.106868 14.265623 7.889458 0.113575 1.020872 0.80184748E+01 0.79192950E+02 1.718174 1.689963 -0.957389 2.430494 0.996804 3.562859 10.183118 0.464320 1.335654 -0.697594 -0.031139 -0.023722 -0.006418 0.039668 0.008185 0.003485 0.001807 0.008522 -0.006201 -0.008208 -0.003193 0.011401 1.714184 1.929989 0.367224 0.093258 1.722851 0.057223 1.489712 0.000002 44 H 4.394712 10.513065 7.414064 0.178013 0.997970 0.73882818E+01 0.70052556E+02 1.570037 1.525048 -1.073232 2.388570 0.999103 3.068809 8.041949 0.547231 1.180469 -0.734243 -0.004695 -0.002014 0.011567 0.012645 0.001186 0.000840 -0.000826 -0.002119 0.009400 -0.003347 -0.000024 0.003371 1.572531 1.478813 -0.105482 0.172313 1.425436 -0.257268 1.813345 0.000005 45 H 4.669836 11.641329 6.361963 0.185186 0.887786 0.62289764E+01 0.57587036E+02 1.546617 1.470493 -0.953836 2.455807 0.998931 3.195331 8.752114 0.508930 1.301788 -0.704141 0.002322 0.011860 -0.002176 0.012279 0.003338 0.000031 -0.001682 -0.005705 -0.002602 -0.004135 -0.001071 0.005206 1.579327 1.612897 0.366584 -0.069604 1.924763 -0.125266 1.200320 0.000000 46 H 4.359564 10.181623 5.881374 0.182294 0.950387 0.69072995E+01 0.64568293E+02 1.539250 1.489804 -0.864331 2.489057 0.999878 3.006412 7.889993 0.543768 1.204984 -0.728566 -0.001254 -0.006070 -0.006756 0.009169 0.000292 0.000706 0.003274 -0.003584 0.005077 -0.002787 -0.001899 0.004686 1.550522 1.416839 -0.136506 -0.085916 1.696197 0.370333 1.538530 0.000004 47 H 10.954056 7.312153 1.850918 0.113724 1.099770 0.83352390E+01 0.84235628E+02 1.879427 1.772420 -1.472024 2.172162 0.992160 4.075594 12.306460 0.428827 1.413340 -0.678716 -0.000673 -0.018557 -0.030718 0.035894 -0.000156 0.003488 -0.004107 0.005086 0.016183 -0.006806 -0.001351 0.008158 1.945488 1.476132 0.070754 0.090842 1.873317 0.544083 2.487016 -0.000002 48 H 10.172316 8.440418 2.609470 0.113552 1.162185 0.94762179E+01 0.97363222E+02 1.860657 1.827801 -1.051643 2.382255 0.996136 3.664404 10.604676 0.450913 1.322068 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0.033676 -0.024361 -0.000989 -0.010433 0.097014 0.089980 -0.070351 0.030824 0.039528 8.382363 11.866901 -0.388308 0.764831 6.507100 -0.271895 6.773088 -0.000003 301 O 6.586008 16.658361 12.365433 -0.696369 37.869579 0.61008965E+03 0.15056399E+05 8.760733 7.510384 0.992256 2.335237 0.996883 29.386601 76.908757 0.715841 0.346706 -1.155124 0.044332 0.013521 0.017215 0.049442 -0.108154 -0.005741 -0.012820 0.003367 0.137115 -0.131995 0.046071 0.085924 9.551279 11.181261 -4.618045 0.619997 9.964408 -0.525488 7.508167 0.000000 302 O 8.730036 16.451777 12.571956 -0.675730 34.348246 0.61182039E+03 0.15205837E+05 8.238297 7.651027 0.640152 2.211008 0.997651 29.892646 80.150729 0.686867 0.358795 -1.138036 -0.033209 -0.004795 0.002867 0.033676 0.024361 -0.000989 0.010433 0.097014 0.089980 -0.070351 0.030824 0.039528 8.382363 11.866902 0.388308 0.764831 6.507100 0.271895 6.773088 -0.000003 303 O 11.593992 17.393889 5.870983 -0.696369 37.869583 0.61008973E+03 0.15056402E+05 8.760734 7.510384 0.992256 2.335237 0.996883 29.386602 76.908763 0.715841 0.346706 -1.155124 -0.044332 -0.013521 0.017215 0.049442 -0.108154 0.005741 0.012820 0.003367 0.137115 -0.131995 0.046071 0.085924 9.551280 11.181262 -4.618046 -0.619997 9.964409 0.525488 7.508168 0.000000 304 O 9.449964 17.600473 6.077506 -0.675730 34.348246 0.61182039E+03 0.15205837E+05 8.238297 7.651027 0.640152 2.211007 0.997651 29.892646 80.150729 0.686867 0.358795 -1.138036 0.033209 0.004795 0.002867 0.033676 0.024361 0.000989 -0.010433 0.097014 0.089980 -0.070351 0.030824 0.039528 8.382363 11.866901 0.388308 -0.764831 6.507100 -0.271895 6.773088 -0.000003 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 0.000264 The total net atomic charge of the unit cell is 0.000019 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= 14936 The rms potential error without charges in kcal/mol is= 4.99044 The rms potential error with partial charges in kcal/mol is= 0.66948 The RRMSE value at monopole order= 0.13415 The rms potential error with partial charges and cloud penetration in kcal/mol is= 0.66672 The RRMSE value at monopole order with cloud penetration is= 0.13360 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.44277 The RRMSE value at dipole order= 0.08872 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.44337 The RRMSE value at dipole order with cloud penetration= 0.08884 ****************************************************** 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.