190 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 15.187000 0.000000 0.000000 }, { -7.593500 13.152328 0.000000 }, { 0.000000 0.000000 15.616000 }] Ho 7.593500 4.384197 3.904000 1.826540 Ho -0.000000 8.768131 3.904000 1.826539 Ho -0.000000 8.768131 11.712000 1.826539 Ho 7.593500 4.384197 11.712000 1.826540 Fe 3.796750 6.576164 7.808000 0.984841 Fe -3.796750 6.576164 7.808000 0.984798 Fe 7.593500 0.000000 7.808000 0.984893 Fe -3.796750 6.576164 0.000000 0.984829 Fe 3.796750 6.576164 0.000000 0.984787 Fe 7.593500 0.000000 0.000000 0.984838 H 2.618998 3.073699 5.382835 0.125680 H 8.945902 9.347360 5.382835 0.125680 H 11.215600 0.731269 5.382835 0.125680 H 4.974502 10.078629 5.382835 0.125680 H -1.352402 3.804968 5.382835 0.125680 H -3.622100 12.421059 5.382835 0.125681 H -4.974502 10.078629 2.425165 0.125676 H 1.352402 3.804968 2.425165 0.125677 H 3.622100 12.421059 2.425165 0.125677 H 12.568002 3.073699 2.425165 0.125676 H 6.241098 9.347360 2.425165 0.125677 H 3.971400 0.731269 2.425165 0.125677 H 4.974502 10.078629 10.233165 0.125680 H -1.352402 3.804968 10.233165 0.125680 H -3.622100 12.421059 10.233165 0.125680 H 2.618998 3.073699 10.233165 0.125680 H 8.945902 9.347360 10.233165 0.125680 H 11.215600 0.731269 10.233165 0.125680 H 12.568002 3.073699 13.190835 0.125676 H 6.241098 9.347360 13.190835 0.125678 H 3.971400 0.731269 13.190835 0.125677 H -4.974502 10.078629 13.190835 0.125676 H 1.352402 3.804968 13.190835 0.125678 H 3.622100 12.421059 13.190835 0.125677 H 2.268938 1.309972 3.904000 0.102159 H 7.593500 10.532384 3.904000 0.102160 H 12.918062 1.309972 3.904000 0.102160 H 5.324562 11.842356 3.904000 0.102160 H 0.000000 2.619944 3.904000 0.102160 H -5.324562 11.842356 3.904000 0.102160 H 5.324562 11.842356 11.712000 0.102159 H 0.000000 2.619944 11.712000 0.102160 H -5.324562 11.842356 11.712000 0.102160 H 2.268938 1.309972 11.712000 0.102159 H 7.593500 10.532384 11.712000 0.102160 H 12.918062 1.309972 11.712000 0.102160 C 4.808964 4.657239 5.637376 0.593116 C 4.474090 3.501150 4.745702 0.144596 C 3.281911 2.827751 4.780058 -0.135185 C 9.222306 6.659024 5.637376 0.593123 C 8.388539 7.527077 4.745702 0.144619 C 8.401448 8.896235 4.780058 -0.135172 C 8.749231 1.836065 5.637376 0.593102 C 9.917870 2.124101 4.745702 0.144605 C 11.097141 1.428343 4.780058 -0.135179 C 2.784536 8.495089 5.637376 0.593116 C 3.119410 9.651178 4.745702 0.144596 C 4.311589 10.324577 4.780058 -0.135185 C -1.628806 6.493304 5.637376 0.593123 C -0.795039 5.625251 4.745702 0.144619 C -0.807948 4.256093 4.780058 -0.135172 C -1.155731 11.316263 5.637376 0.593102 C -2.324370 11.028227 4.745702 0.144605 C -3.503641 11.723985 4.780058 -0.135179 C -2.784536 8.495089 2.170624 0.593135 C -3.119410 9.651178 3.062298 0.144603 C -4.311589 10.324577 3.027942 -0.135168 C 1.628806 6.493304 2.170624 0.593130 C 0.795039 5.625251 3.062298 0.144625 C 0.807948 4.256093 3.027942 -0.135160 C 1.155731 11.316263 2.170624 0.593114 C 2.324370 11.028227 3.062298 0.144619 C 3.503641 11.723985 3.027942 -0.135162 C 10.378036 4.657239 2.170624 0.593135 C 10.712910 3.501150 3.062298 0.144604 C 11.905089 2.827751 3.027942 -0.135168 C 5.964694 6.659024 2.170624 0.593130 C 6.798461 7.527077 3.062298 0.144626 C 6.785552 8.896235 3.027942 -0.135160 C 6.437769 1.836065 2.170624 0.593114 C 5.269130 2.124101 3.062298 0.144619 C 4.089859 1.428343 3.027942 -0.135162 C 2.784536 8.495089 9.978624 0.593116 C 3.119410 9.651178 10.870298 0.144596 C 4.311589 10.324577 10.835942 -0.135185 C -1.628806 6.493304 9.978624 0.593123 C -0.795039 5.625251 10.870298 0.144619 C -0.807948 4.256093 10.835942 -0.135172 C -1.155731 11.316263 9.978624 0.593102 C -2.324370 11.028227 10.870298 0.144605 C -3.503641 11.723985 10.835942 -0.135179 C 4.808964 4.657239 9.978624 0.593115 C 4.474090 3.501150 10.870298 0.144596 C 3.281911 2.827751 10.835942 -0.135185 C 9.222306 6.659024 9.978624 0.593123 C 8.388539 7.527077 10.870298 0.144619 C 8.401448 8.896235 10.835942 -0.135172 C 8.749231 1.836065 9.978624 0.593102 C 9.917870 2.124101 10.870298 0.144605 C 11.097141 1.428343 10.835942 -0.135179 C 10.378036 4.657239 13.445376 0.593135 C 10.712910 3.501150 12.553702 0.144604 C 11.905089 2.827751 12.588058 -0.135168 C 5.964694 6.659024 13.445376 0.593130 C 6.798461 7.527077 12.553702 0.144625 C 6.785552 8.896235 12.588058 -0.135160 C 6.437769 1.836065 13.445376 0.593114 C 5.269130 2.124101 12.553702 0.144619 C 4.089859 1.428343 12.588058 -0.135162 C -2.784536 8.495089 13.445376 0.593135 C -3.119410 9.651178 12.553702 0.144604 C -4.311589 10.324577 12.588058 -0.135168 C 1.628806 6.493304 13.445376 0.593130 C 0.795039 5.625251 12.553702 0.144626 C 0.807948 4.256093 12.588058 -0.135160 C 1.155731 11.316263 13.445376 0.593114 C 2.324370 11.028227 12.553702 0.144618 C 3.503641 11.723985 12.588058 -0.135162 C 3.073089 1.774249 3.904000 -0.051654 C 7.593500 9.603830 3.904000 -0.051640 C 12.113911 1.774249 3.904000 -0.051654 C 4.520411 11.378079 3.904000 -0.051654 C 0.000000 3.548498 3.904000 -0.051640 C -4.520411 11.378079 3.904000 -0.051654 C 4.520411 11.378079 11.712000 -0.051654 C 0.000000 3.548498 11.712000 -0.051640 C -4.520411 11.378079 11.712000 -0.051654 C 3.073089 1.774249 11.712000 -0.051654 C 7.593500 9.603830 11.712000 -0.051640 C 12.113911 1.774249 11.712000 -0.051654 N 5.460258 3.152481 3.904000 -0.336185 N 7.593500 6.847365 3.904000 -0.336252 N 9.726742 3.152481 3.904000 -0.336177 N 2.133242 9.999847 3.904000 -0.336185 N 0.000000 6.304963 3.904000 -0.336251 N -2.133242 9.999847 3.904000 -0.336176 N 2.133242 9.999847 11.712000 -0.336185 N 0.000000 6.304963 11.712000 -0.336251 N -2.133242 9.999847 11.712000 -0.336176 N 5.460258 3.152481 11.712000 -0.336185 N 7.593500 6.847365 11.712000 -0.336252 N 9.726742 3.152481 11.712000 -0.336177 O 5.982919 5.107049 5.555080 -0.604134 O 3.902300 5.064962 6.377574 -0.531887 O 9.024875 5.417444 5.555080 -0.604133 O 10.028735 7.240357 6.377574 -0.531891 O 7.772707 2.627835 5.555080 -0.604086 O 8.849465 0.847010 6.377574 -0.531907 O 1.610581 8.045279 5.555080 -0.604134 O 3.691200 8.087366 6.377574 -0.531887 O -1.431375 7.734884 5.555080 -0.604133 O -2.435235 5.911971 6.377574 -0.531891 O -0.179207 10.524493 5.555080 -0.604086 O -1.255965 12.305318 6.377574 -0.531907 O -1.610581 8.045279 2.252920 -0.604150 O -3.691200 8.087366 1.430426 -0.531906 O 1.431375 7.734884 2.252920 -0.604137 O 2.435235 5.911971 1.430426 -0.531900 O 0.179207 10.524493 2.252920 -0.604093 O 1.255965 12.305318 1.430426 -0.531912 O 9.204081 5.107049 2.252920 -0.604150 O 11.284700 5.064962 1.430426 -0.531906 O 6.162125 5.417444 2.252920 -0.604137 O 5.158265 7.240357 1.430426 -0.531900 O 7.414293 2.627835 2.252920 -0.604094 O 6.337535 0.847010 1.430426 -0.531911 O 1.610581 8.045279 10.060920 -0.604134 O 3.691200 8.087366 9.238426 -0.531887 O -1.431375 7.734884 10.060920 -0.604133 O -2.435235 5.911971 9.238426 -0.531891 O -0.179207 10.524493 10.060920 -0.604086 O -1.255965 12.305318 9.238426 -0.531907 O 5.982919 5.107049 10.060920 -0.604134 O 3.902300 5.064962 9.238426 -0.531886 O 9.024875 5.417444 10.060920 -0.604133 O 10.028735 7.240357 9.238426 -0.531891 O 7.772707 2.627835 10.060920 -0.604086 O 8.849465 0.847010 9.238426 -0.531907 O 9.204081 5.107049 13.363080 -0.604150 O 11.284700 5.064962 14.185574 -0.531907 O 6.162125 5.417444 13.363080 -0.604137 O 5.158265 7.240357 14.185574 -0.531899 O 7.414293 2.627835 13.363080 -0.604094 O 6.337535 0.847010 14.185574 -0.531912 O -1.610581 8.045279 13.363080 -0.604150 O -3.691200 8.087366 14.185574 -0.531906 O 1.431375 7.734884 13.363080 -0.604137 O 2.435235 5.911971 14.185574 -0.531900 O 0.179207 10.524493 13.363080 -0.604094 O 1.255965 12.305318 14.185574 -0.531912 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 Ho 7.593500 4.384197 3.904000 1.826540 158.469418 0.37905640E+04 0.13580547E+06 20.202703 17.576309 2.724965 2.545845 0.999566 77.229959 185.148388 0.559384 0.305621 -1.296478 -0.000004 0.000186 0.000003 0.000186 -0.000001 -0.000007 0.000000 0.000091 0.662987 -0.110543 -0.110452 0.220996 22.310238 25.035559 0.000007 -0.000257 25.036086 -0.000045 16.859068 0.000397 2 Ho -0.000000 8.768131 3.904000 1.826539 158.469427 0.37905643E+04 0.13580549E+06 20.202707 17.576312 2.724964 2.545844 0.999566 77.229975 185.148452 0.559384 0.305621 -1.296478 0.000004 -0.000186 0.000003 0.000186 -0.000001 0.000007 -0.000001 0.000090 0.662988 -0.110543 -0.110453 0.220996 22.310242 25.035565 0.000008 0.000257 25.036090 0.000046 16.859071 0.000396 3 Ho -0.000000 8.768131 11.712000 1.826539 158.469432 0.37905645E+04 0.13580550E+06 20.202706 17.576311 2.724965 2.545845 0.999566 77.229970 185.148429 0.559384 0.305621 -1.296478 0.000004 -0.000187 -0.000003 0.000187 -0.000001 -0.000007 0.000001 0.000091 0.662988 -0.110544 -0.110452 0.220996 22.310240 25.035562 0.000007 -0.000257 25.036089 -0.000046 16.859070 0.000397 4 Ho 7.593500 4.384197 11.712000 1.826540 158.469413 0.37905638E+04 0.13580547E+06 20.202704 17.576309 2.724965 2.545845 0.999566 77.229963 185.148406 0.559384 0.305621 -1.296478 -0.000004 0.000186 -0.000004 0.000186 -0.000001 0.000007 -0.000000 0.000090 0.662987 -0.110543 -0.110453 0.220996 22.310239 25.035560 0.000008 0.000257 25.036088 0.000046 16.859068 0.000397 5 Fe 3.796750 6.576164 7.808000 0.984841 171.633906 0.32137540E+04 0.11648177E+06 24.019412 17.918881 0.072516 1.833005 0.999235 52.268122 149.784826 0.451046 0.374663 -1.168681 -0.000000 -0.000000 0.000000 0.000000 0.078053 0.000002 0.000000 -0.486238 0.396590 -0.321439 0.132197 0.189243 30.812907 17.415042 -10.657540 -0.000000 31.397252 0.000000 43.626427 3.845886 6 Fe -3.796750 6.576164 7.808000 0.984798 171.635534 0.32138056E+04 0.11648393E+06 24.019357 17.918871 0.072546 1.833004 0.999235 52.268932 149.786587 0.451052 0.374656 -1.168688 0.000000 0.000001 -0.000000 0.000001 -0.249566 -0.000001 -0.000002 0.107900 0.396551 -0.321422 0.132184 0.189239 30.812805 37.131438 -0.725762 0.000001 11.680876 0.000000 43.626101 3.845882 7 Fe 7.593500 0.000000 7.808000 0.984893 171.634531 0.32137589E+04 0.11648203E+06 24.019456 17.918888 0.072503 1.833001 0.999235 52.268224 149.785305 0.451046 0.374662 -1.168681 0.000000 -0.000000 -0.000000 0.000000 0.171545 -0.000001 0.000001 0.378305 0.396609 -0.321457 0.132203 0.189254 30.812937 18.672226 11.383419 0.000000 30.140327 0.000000 43.626259 3.845958 8 Fe -3.796750 6.576164 0.000000 0.984829 171.641391 0.32139182E+04 0.11648920E+06 24.019965 17.919251 0.072539 1.832999 0.999235 52.269598 149.789951 0.451044 0.374659 -1.168684 -0.000000 0.000000 0.000000 0.000000 -0.078040 -0.000003 0.000000 -0.486253 0.396643 -0.321452 0.132214 0.189237 30.813609 17.415492 10.657858 0.000001 31.397974 0.000001 43.627361 3.845923 9 Fe 3.796750 6.576164 0.000000 0.984787 171.643324 0.32139513E+04 0.11649072E+06 24.020169 17.919358 0.072528 1.832995 0.999235 52.269788 149.790776 0.451042 0.374660 -1.168683 0.000000 -0.000000 -0.000000 0.000000 0.249567 0.000000 -0.000000 0.107932 0.396640 -0.321442 0.132213 0.189229 30.813955 37.132899 0.725751 0.000003 11.681214 0.000000 43.627753 3.845880 10 Fe 7.593500 0.000000 0.000000 0.984838 171.637462 0.32138294E+04 0.11648508E+06 24.019545 17.918945 0.072507 1.832991 0.999235 52.269150 149.787676 0.451051 0.374657 -1.168687 0.000000 0.000001 0.000000 0.000001 -0.171511 0.000000 0.000000 0.378327 0.396623 -0.321444 0.132208 0.189237 30.813064 18.672292 -11.383503 0.000002 30.140548 -0.000003 43.626353 3.845935 11 H 2.618998 3.073699 5.382835 0.125680 1.167742 0.86403854E+01 0.85459949E+02 1.752454 1.659370 -1.124014 2.351250 0.997020 3.367149 9.104228 0.518194 1.195045 -0.729719 -0.024782 0.008562 0.025318 0.036448 0.002970 -0.013208 0.003575 0.010765 0.003205 -0.013306 -0.002995 0.016301 1.785006 2.019878 -0.219073 -0.378886 1.554182 0.220043 1.780959 -0.000008 12 H 8.945902 9.347360 5.382835 0.125680 1.167749 0.86404334E+01 0.85460469E+02 1.752454 1.659368 -1.124018 2.351246 0.997020 3.367156 9.104224 0.518197 1.195036 -0.729721 0.019805 0.017180 0.025317 0.036447 0.003176 0.009700 0.009650 -0.010525 0.003206 -0.013305 -0.002995 0.016300 1.785007 1.860329 0.311192 0.380008 1.713732 0.218107 1.780960 -0.000008 13 H 11.215600 0.731269 5.382835 0.125680 1.167779 0.86407340E+01 0.85464476E+02 1.752511 1.659418 -1.124011 2.351252 0.997020 3.367206 9.104515 0.518178 1.195067 -0.729714 0.004975 -0.025743 0.025317 0.036447 -0.006146 0.003506 -0.013225 -0.000239 0.003201 -0.013305 -0.002994 0.016299 1.785066 1.480924 -0.092120 -0.001120 2.093255 -0.438173 1.781018 -0.000007 14 H 4.974502 10.078629 5.382835 0.125680 1.167743 0.86403932E+01 0.85460042E+02 1.752455 1.659370 -1.124015 2.351249 0.997020 3.367151 9.104233 0.518194 1.195045 -0.729720 0.024782 -0.008562 0.025318 0.036448 0.002970 0.013208 -0.003575 0.010765 0.003205 -0.013306 -0.002995 0.016301 1.785007 2.019878 -0.219073 0.378886 1.554182 -0.220043 1.780959 -0.000008 15 H -1.352402 3.804968 5.382835 0.125680 1.167750 0.86404344E+01 0.85460479E+02 1.752454 1.659368 -1.124019 2.351246 0.997020 3.367156 9.104223 0.518197 1.195036 -0.729722 -0.019805 -0.017180 0.025317 0.036447 0.003176 -0.009700 -0.009650 -0.010525 0.003206 -0.013305 -0.002995 0.016300 1.785007 1.860329 0.311192 -0.380008 1.713732 -0.218107 1.780960 -0.000008 16 H -3.622100 12.421059 5.382835 0.125681 1.167778 0.86407299E+01 0.85464426E+02 1.752510 1.659418 -1.124009 2.351253 0.997020 3.367205 9.104512 0.518178 1.195067 -0.729714 -0.004975 0.025743 0.025317 0.036447 -0.006146 -0.003506 0.013225 -0.000239 0.003201 -0.013305 -0.002994 0.016299 1.785065 1.480924 -0.092120 0.001120 2.093254 0.438172 1.781018 -0.000007 17 H -4.974502 10.078629 2.425165 0.125676 1.167807 0.86409900E+01 0.85467589E+02 1.752532 1.659438 -1.124027 2.351239 0.997020 3.367251 9.104650 0.518177 1.195060 -0.729716 -0.024780 -0.008563 -0.025316 0.036446 -0.002969 0.013206 0.003576 0.010764 0.003201 -0.013305 -0.002993 0.016299 1.785088 2.019978 0.219091 0.378916 1.554246 0.220060 1.781040 -0.000007 18 H 1.352402 3.804968 2.425165 0.125677 1.167770 0.86406251E+01 0.85462856E+02 1.752476 1.659387 -1.124033 2.351237 0.997020 3.367187 9.104340 0.518194 1.195038 -0.729721 0.019806 -0.017180 -0.025316 0.036447 -0.003176 -0.009700 0.009651 -0.010527 0.003206 -0.013306 -0.002995 0.016301 1.785029 1.860354 -0.311198 -0.380016 1.713753 0.218111 1.780982 -0.000008 19 H 3.622100 12.421059 2.425165 0.125677 1.167768 0.86406059E+01 0.85462593E+02 1.752471 1.659383 -1.124024 2.351241 0.997020 3.367187 9.104327 0.518196 1.195034 -0.729722 0.004974 0.025742 -0.025316 0.036446 0.006145 -0.003507 -0.013225 -0.000239 0.003206 -0.013305 -0.002994 0.016299 1.785024 1.480894 0.092117 0.001119 2.093202 -0.438157 1.780977 -0.000008 20 H 12.568002 3.073699 2.425165 0.125676 1.167806 0.86409828E+01 0.85467497E+02 1.752531 1.659437 -1.124026 2.351240 0.997020 3.367250 9.104645 0.518178 1.195059 -0.729716 0.024781 0.008563 -0.025316 0.036446 -0.002969 -0.013206 -0.003576 0.010764 0.003201 -0.013305 -0.002994 0.016299 1.785087 2.019976 0.219090 -0.378916 1.554245 -0.220060 1.781039 -0.000007 21 H 6.241098 9.347360 2.425165 0.125677 1.167770 0.86406213E+01 0.85462813E+02 1.752476 1.659387 -1.124033 2.351237 0.997020 3.367186 9.104338 0.518194 1.195038 -0.729721 -0.019806 0.017180 -0.025316 0.036447 -0.003176 0.009700 -0.009651 -0.010526 0.003206 -0.013306 -0.002995 0.016301 1.785029 1.860354 -0.311198 0.380016 1.713753 -0.218111 1.780982 -0.000008 22 H 3.971400 0.731269 2.425165 0.125677 1.167767 0.86405985E+01 0.85462495E+02 1.752470 1.659382 -1.124023 2.351241 0.997020 3.367186 9.104321 0.518196 1.195034 -0.729722 -0.004974 -0.025742 -0.025316 0.036446 0.006145 0.003507 0.013225 -0.000239 0.003206 -0.013305 -0.002994 0.016300 1.785023 1.480893 0.092117 -0.001119 2.093201 0.438156 1.780976 -0.000008 23 H 4.974502 10.078629 10.233165 0.125680 1.167743 0.86403951E+01 0.85460069E+02 1.752455 1.659370 -1.124015 2.351249 0.997020 3.367151 9.104235 0.518194 1.195045 -0.729719 0.024782 -0.008562 -0.025318 0.036448 0.002970 -0.013208 0.003575 0.010765 0.003205 -0.013306 -0.002995 0.016301 1.785007 2.019879 -0.219073 -0.378886 1.554183 0.220043 1.780960 -0.000008 24 H -1.352402 3.804968 10.233165 0.125680 1.167749 0.86404329E+01 0.85460458E+02 1.752454 1.659368 -1.124018 2.351247 0.997020 3.367156 9.104222 0.518198 1.195036 -0.729722 -0.019805 -0.017180 -0.025317 0.036447 0.003176 0.009700 0.009650 -0.010525 0.003206 -0.013305 -0.002995 0.016300 1.785006 1.860329 0.311192 0.380008 1.713731 0.218107 1.780959 -0.000008 25 H -3.622100 12.421059 10.233165 0.125680 1.167779 0.86407412E+01 0.85464567E+02 1.752512 1.659419 -1.124011 2.351252 0.997020 3.367207 9.104520 0.518177 1.195068 -0.729714 -0.004975 0.025743 -0.025317 0.036447 -0.006146 0.003506 -0.013225 -0.000239 0.003201 -0.013305 -0.002994 0.016299 1.785067 1.480925 -0.092120 -0.001120 2.093256 -0.438173 1.781019 -0.000007 26 H 2.618998 3.073699 10.233165 0.125680 1.167743 0.86403910E+01 0.85460019E+02 1.752455 1.659370 -1.124015 2.351249 0.997020 3.367150 9.104232 0.518194 1.195045 -0.729719 -0.024782 0.008562 -0.025318 0.036448 0.002970 0.013208 -0.003575 0.010765 0.003205 -0.013306 -0.002995 0.016301 1.785007 2.019879 -0.219073 0.378886 1.554183 -0.220043 1.780960 -0.000007 27 H 8.945902 9.347360 10.233165 0.125680 1.167749 0.86404316E+01 0.85460443E+02 1.752454 1.659367 -1.124018 2.351247 0.997020 3.367156 9.104222 0.518198 1.195036 -0.729722 0.019805 0.017180 -0.025317 0.036447 0.003176 -0.009700 -0.009650 -0.010525 0.003206 -0.013305 -0.002995 0.016300 1.785006 1.860328 0.311192 -0.380008 1.713731 -0.218107 1.780959 -0.000008 28 H 11.215600 0.731269 10.233165 0.125680 1.167779 0.86407359E+01 0.85464503E+02 1.752511 1.659419 -1.124011 2.351252 0.997020 3.367206 9.104517 0.518177 1.195068 -0.729714 0.004975 -0.025743 -0.025317 0.036447 -0.006146 -0.003506 0.013225 -0.000239 0.003201 -0.013305 -0.002994 0.016299 1.785066 1.480925 -0.092120 0.001120 2.093255 0.438173 1.781019 -0.000007 29 H 12.568002 3.073699 13.190835 0.125676 1.167806 0.86409825E+01 0.85467492E+02 1.752531 1.659436 -1.124026 2.351240 0.997020 3.367250 9.104644 0.518178 1.195059 -0.729716 0.024780 0.008563 0.025316 0.036446 -0.002969 0.013206 0.003576 0.010764 0.003201 -0.013305 -0.002994 0.016299 1.785087 2.019976 0.219090 0.378916 1.554245 0.220060 1.781039 -0.000007 30 H 6.241098 9.347360 13.190835 0.125678 1.167769 0.86406172E+01 0.85462763E+02 1.752475 1.659387 -1.124033 2.351237 0.997020 3.367185 9.104335 0.518194 1.195038 -0.729721 -0.019806 0.017180 0.025316 0.036447 -0.003176 -0.009700 0.009651 -0.010526 0.003206 -0.013306 -0.002995 0.016301 1.785029 1.860353 -0.311198 -0.380015 1.713752 0.218111 1.780981 -0.000008 31 H 3.971400 0.731269 13.190835 0.125677 1.167768 0.86406043E+01 0.85462572E+02 1.752471 1.659383 -1.124024 2.351241 0.997020 3.367187 9.104326 0.518196 1.195034 -0.729722 -0.004974 -0.025742 0.025316 0.036446 0.006145 -0.003507 -0.013225 -0.000239 0.003206 -0.013305 -0.002994 0.016299 1.785024 1.480893 0.092117 0.001119 2.093202 -0.438157 1.780976 -0.000008 32 H -4.974502 10.078629 13.190835 0.125676 1.167807 0.86409950E+01 0.85467648E+02 1.752533 1.659438 -1.124026 2.351240 0.997020 3.367252 9.104652 0.518178 1.195059 -0.729716 -0.024780 -0.008563 0.025316 0.036446 -0.002969 -0.013206 -0.003576 0.010764 0.003201 -0.013305 -0.002993 0.016299 1.785088 2.019978 0.219091 -0.378916 1.554246 -0.220060 1.781040 -0.000007 33 H 1.352402 3.804968 13.190835 0.125678 1.167769 0.86406191E+01 0.85462779E+02 1.752475 1.659386 -1.124033 2.351237 0.997020 3.367186 9.104335 0.518194 1.195037 -0.729721 0.019806 -0.017180 0.025316 0.036447 -0.003176 0.009700 -0.009651 -0.010526 0.003206 -0.013306 -0.002995 0.016301 1.785028 1.860352 -0.311198 0.380015 1.713752 -0.218111 1.780980 -0.000008 34 H 3.622100 12.421059 13.190835 0.125677 1.167768 0.86406041E+01 0.85462566E+02 1.752471 1.659383 -1.124024 2.351241 0.997020 3.367187 9.104325 0.518196 1.195034 -0.729722 0.004974 0.025742 0.025316 0.036446 0.006145 0.003507 0.013225 -0.000239 0.003206 -0.013305 -0.002994 0.016300 1.785024 1.480893 0.092117 -0.001119 2.093202 0.438156 1.780976 -0.000008 35 H 2.268938 1.309972 3.904000 0.102159 1.068478 0.74575445E+01 0.70626501E+02 1.606266 1.504512 -0.733541 2.522095 0.999795 3.223267 8.345695 0.568208 1.138221 -0.743565 -0.029372 -0.016958 0.000000 0.033916 0.007861 -0.004257 0.007374 0.009077 -0.003388 -0.014101 0.004459 0.009642 1.648627 2.020080 0.287849 -0.008964 1.687703 0.015526 1.238098 0.000014 36 H 7.593500 10.532384 3.904000 0.102160 1.068478 0.74575369E+01 0.70626408E+02 1.606265 1.504511 -0.733540 2.522095 0.999795 3.223262 8.345679 0.568209 1.138221 -0.743565 -0.000000 0.033916 0.000000 0.033916 0.000000 0.008514 -0.000000 -0.018155 -0.003388 -0.014101 0.004459 0.009642 1.648627 1.521510 0.000000 0.017927 2.186273 0.000000 1.238097 0.000014 37 H 12.918062 1.309972 3.904000 0.102160 1.068480 0.74575730E+01 0.70626949E+02 1.606279 1.504524 -0.733540 2.522095 0.999795 3.223269 8.345753 0.568200 1.138236 -0.743561 0.029372 -0.016958 -0.000000 0.033916 -0.007862 -0.004257 -0.007374 0.009078 -0.003389 -0.014101 0.004459 0.009643 1.648641 2.020097 -0.287851 -0.008964 1.687717 -0.015526 1.238108 0.000014 38 H 5.324562 11.842356 3.904000 0.102160 1.068478 0.74575410E+01 0.70626465E+02 1.606266 1.504512 -0.733541 2.522095 0.999795 3.223266 8.345694 0.568208 1.138222 -0.743565 0.029372 0.016958 0.000000 0.033916 0.007861 0.004257 -0.007374 0.009077 -0.003388 -0.014101 0.004459 0.009642 1.648627 2.020080 0.287849 0.008964 1.687702 -0.015526 1.238098 0.000014 39 H 0.000000 2.619944 3.904000 0.102160 1.068478 0.74575364E+01 0.70626398E+02 1.606265 1.504510 -0.733540 2.522095 0.999795 3.223262 8.345677 0.568209 1.138220 -0.743565 0.000000 -0.033916 0.000000 0.033916 0.000000 -0.008514 0.000000 -0.018155 -0.003388 -0.014101 0.004459 0.009642 1.648626 1.521510 0.000000 -0.017927 2.186272 -0.000000 1.238097 0.000014 40 H -5.324562 11.842356 3.904000 0.102160 1.068480 0.74575765E+01 0.70626985E+02 1.606279 1.504524 -0.733540 2.522096 0.999795 3.223270 8.345754 0.568200 1.138235 -0.743561 -0.029372 0.016959 -0.000000 0.033916 -0.007862 0.004257 0.007374 0.009078 -0.003389 -0.014101 0.004459 0.009643 1.648640 2.020097 -0.287851 0.008964 1.687717 0.015526 1.238108 0.000014 41 H 5.324562 11.842356 11.712000 0.102159 1.068478 0.74575445E+01 0.70626502E+02 1.606266 1.504512 -0.733541 2.522094 0.999795 3.223267 8.345695 0.568208 1.138221 -0.743565 0.029372 0.016958 -0.000000 0.033916 0.007861 -0.004257 0.007374 0.009077 -0.003388 -0.014101 0.004459 0.009642 1.648627 2.020080 0.287849 -0.008964 1.687703 0.015526 1.238098 0.000014 42 H 0.000000 2.619944 11.712000 0.102160 1.068477 0.74575314E+01 0.70626339E+02 1.606264 1.504510 -0.733540 2.522095 0.999795 3.223261 8.345674 0.568209 1.138220 -0.743565 0.000000 -0.033916 -0.000000 0.033916 0.000000 0.008514 -0.000000 -0.018155 -0.003388 -0.014101 0.004459 0.009642 1.648626 1.521509 0.000000 0.017927 2.186271 0.000000 1.238096 0.000014 43 H -5.324562 11.842356 11.712000 0.102160 1.068480 0.74575780E+01 0.70627008E+02 1.606279 1.504525 -0.733540 2.522095 0.999795 3.223270 8.345756 0.568200 1.138236 -0.743561 -0.029372 0.016958 0.000000 0.033916 -0.007862 -0.004257 -0.007374 0.009078 -0.003389 -0.014101 0.004459 0.009643 1.648641 2.020098 -0.287851 -0.008964 1.687717 -0.015526 1.238108 0.000014 44 H 2.268938 1.309972 11.712000 0.102159 1.068477 0.74575392E+01 0.70626438E+02 1.606265 1.504511 -0.733541 2.522095 0.999795 3.223266 8.345691 0.568209 1.138221 -0.743565 -0.029372 -0.016958 -0.000000 0.033916 0.007861 0.004257 -0.007373 0.009077 -0.003388 -0.014101 0.004459 0.009642 1.648626 2.020079 0.287849 0.008964 1.687702 -0.015526 1.238098 0.000014 45 H 7.593500 10.532384 11.712000 0.102160 1.068477 0.74575317E+01 0.70626344E+02 1.606265 1.504510 -0.733540 2.522095 0.999795 3.223261 8.345675 0.568209 1.138221 -0.743565 -0.000000 0.033916 -0.000000 0.033916 0.000000 -0.008514 0.000000 -0.018155 -0.003388 -0.014101 0.004459 0.009642 1.648626 1.521510 0.000000 -0.017927 2.186272 -0.000000 1.238097 0.000014 46 H 12.918062 1.309972 11.712000 0.102160 1.068480 0.74575780E+01 0.70627008E+02 1.606279 1.504525 -0.733541 2.522095 0.999795 3.223270 8.345756 0.568200 1.138236 -0.743561 0.029372 -0.016958 0.000000 0.033916 -0.007862 0.004257 0.007374 0.009078 -0.003389 -0.014101 0.004459 0.009643 1.648641 2.020098 -0.287851 0.008964 1.687717 0.015526 1.238108 0.000014 47 C 4.808964 4.657239 5.637376 0.593116 22.759917 0.24043513E+03 0.49273636E+04 7.371560 5.491968 0.090686 2.096772 0.999485 21.901726 60.890105 0.635331 0.470424 -1.021195 0.018346 0.058815 0.059979 0.085984 -0.036622 0.049091 -0.092104 -0.051891 0.089428 -0.074526 -0.059733 0.134259 8.556245 8.942062 -0.303125 -2.308733 8.229325 3.797047 8.497348 0.002072 48 C 4.474090 3.501150 4.745702 0.144596 30.863622 0.37176273E+03 0.83995990E+04 8.725033 6.571542 -0.006235 2.031386 0.999366 25.436240 71.543430 0.622319 0.435612 -1.052924 0.018736 -0.050887 -0.052939 0.075783 -0.043816 0.017631 -0.047072 -0.015043 0.075592 -0.061583 -0.015414 0.076997 10.085127 10.216986 1.279509 -1.353328 10.723725 4.810671 9.314670 0.001713 49 C 3.281911 2.827751 4.780058 -0.135185 29.382110 0.40893789E+03 0.94771129E+04 8.259075 6.763231 0.117833 2.018559 0.999677 28.834847 82.558651 0.630093 0.419452 -1.061264 0.008178 -0.012773 -0.015698 0.021828 -0.022707 -0.007203 -0.024915 -0.004577 0.059801 -0.041216 0.005865 0.035352 8.874405 10.121295 1.147970 -0.938278 9.205262 3.098884 7.296658 0.000194 50 C 9.222306 6.659024 5.637376 0.593123 22.759959 0.24043637E+03 0.49273968E+04 7.371593 5.492001 0.090733 2.096788 0.999485 21.901713 60.890168 0.635326 0.470427 -1.021193 0.041761 -0.045293 0.059983 0.085984 -0.004159 -0.104309 0.003540 0.089375 0.089429 -0.074526 -0.059732 0.134259 8.556282 8.670115 0.460218 4.442769 8.501316 0.100916 8.497414 0.002070 51 C 8.388539 7.527077 4.745702 0.144619 30.863196 0.37175662E+03 0.83994350E+04 8.724991 6.571514 -0.006226 2.031394 0.999366 25.436043 71.543002 0.622316 0.435616 -1.052921 -0.053446 0.009214 -0.052942 0.075790 0.015394 -0.049582 0.008269 0.083419 0.075602 -0.061587 -0.015413 0.076999 10.085074 9.488908 -0.859078 4.842795 11.451701 -1.233233 9.314614 0.001713 52 C 8.401448 8.896235 4.780058 -0.135172 29.381689 0.40893017E+03 0.94768782E+04 8.258958 6.763137 0.117858 2.018571 0.999677 28.834559 82.557268 0.630103 0.419448 -1.061267 -0.015155 -0.000695 -0.015695 0.021829 0.009372 -0.017979 0.018695 0.041620 0.059808 -0.041219 0.005863 0.035356 8.874277 8.439957 -0.177265 3.152794 10.886325 -0.736806 7.296548 0.000194 53 C 8.749231 1.836065 5.637376 0.593102 22.759868 0.24043540E+03 0.49273558E+04 7.371456 5.491906 0.090751 2.096789 0.999485 21.901687 60.889317 0.635348 0.470413 -1.021204 -0.060099 -0.013529 0.059975 0.085976 0.040781 0.055225 0.088563 -0.037491 0.089434 -0.074525 -0.059736 0.134262 8.556110 8.144870 -0.157043 -2.133956 9.026260 -3.897860 8.497200 0.002071 54 C 9.917870 2.124101 4.745702 0.144605 30.863200 0.37175603E+03 0.83993981E+04 8.724924 6.571463 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2.106237 0.997853 28.857303 77.314979 0.672625 0.366041 -1.132796 -0.022528 0.001715 0.050664 0.055473 0.001444 0.029480 0.098607 0.079494 -0.082649 -0.127589 0.040680 0.086909 9.465520 13.769677 -1.960768 -2.081221 7.465266 -0.353024 7.161615 0.002383 186 O -3.691200 8.087366 14.185574 -0.531906 37.942258 0.50566269E+03 0.11966915E+05 8.972004 6.933042 0.304522 2.158443 0.997379 26.965987 70.250737 0.726050 0.356466 -1.141400 0.044805 0.009252 -0.018935 0.049514 0.055344 -0.020267 0.031747 -0.007438 0.089919 -0.082379 0.032280 0.050099 10.688574 9.363383 3.524262 -4.576920 9.550408 -5.138780 13.151930 0.031714 187 O 1.431375 7.734884 13.363080 -0.604137 37.811544 0.61508271E+03 0.15301369E+05 8.938149 7.748418 0.242753 2.106277 0.997857 28.856863 77.312890 0.672644 0.366036 -1.132802 0.009789 -0.020360 0.050662 0.055470 -0.035146 -0.100133 -0.023770 -0.037243 -0.082641 -0.127585 0.040676 0.086908 9.465091 7.343100 -1.749362 1.346298 13.890842 -1.625684 7.161329 0.002382 188 O 2.435235 5.911971 14.185574 -0.531900 37.942093 0.50565918E+03 0.11966813E+05 8.971986 6.933019 0.304536 2.158449 0.997379 26.965902 70.250491 0.726051 0.356466 -1.141399 -0.030410 0.034178 -0.018939 0.049514 -0.024452 -0.017356 -0.033425 0.099571 0.089923 -0.082377 0.032283 0.050094 10.688566 12.555779 -1.681134 6.738793 6.357991 -1.394330 13.151927 0.031715 189 O 0.179207 10.524493 13.363080 -0.604094 37.810357 0.61505524E+03 0.15300514E+05 8.937994 7.748271 0.242253 2.106126 0.997851 28.856206 77.310680 0.672647 0.366038 -1.132800 0.012752 0.018635 0.050617 0.055425 0.033717 0.070660 -0.074788 -0.042277 -0.082618 -0.127571 0.040700 0.086871 9.464927 10.738849 3.709970 0.734728 10.494863 1.978604 7.161070 0.002384 190 O 1.255965 12.305318 14.185574 -0.531912 37.942249 0.50566327E+03 0.11966931E+05 8.971990 6.933034 0.304497 2.158430 0.997379 26.966109 70.251032 0.726053 0.356465 -1.141401 -0.014389 -0.043427 -0.018939 0.049514 -0.030893 0.037629 0.001683 -0.092134 0.089931 -0.082380 0.032283 0.050097 10.688556 6.451556 -1.843164 -2.161886 12.462218 6.533099 13.151893 0.031715 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 24.000008 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= 63926 The rms potential error without charges in kcal/mol is= 12.99023 The rms potential error with partial charges in kcal/mol is= 0.63285 The RRMSE value at monopole order= 0.04872 The rms potential error with partial charges and cloud penetration in kcal/mol is= 0.63019 The RRMSE value at monopole order with cloud penetration is= 0.04851 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 1.01263 The RRMSE value at dipole order= 0.07795 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.96546 The RRMSE value at dipole order with cloud penetration= 0.07432 ****************************************************** 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.