76 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 10.313100 0.000000 0.000000 }, { 0.000000 10.313100 0.000000 }, { 0.000000 0.000000 14.495000 }] Dy 6.694336 6.694336 12.683125 2.147014 Dy 3.618764 3.618764 5.435625 2.147014 Dy 3.618764 6.694336 1.811875 2.147014 Dy 6.694336 3.618764 9.059375 2.147014 H 6.009443 0.623943 12.678776 0.126811 H 4.303657 9.689157 5.431277 0.126811 H 9.689157 6.009443 1.807527 0.126811 H 0.623943 4.303657 9.055027 0.126811 H 4.303657 0.623943 1.816223 0.126811 H 6.009443 9.689157 9.063724 0.126811 H 0.623943 6.009443 12.687474 0.126811 H 9.689157 4.303657 5.439974 0.126811 H 5.156550 4.105645 0.000000 0.114208 H 5.156550 6.207455 7.247500 0.114208 H 6.207455 5.156550 3.623750 0.114208 H 4.105645 5.156550 10.871250 0.114208 C 5.651579 1.089063 13.399178 -0.098989 C 5.615483 2.464831 13.374536 -0.029967 C 6.081635 3.261002 12.175800 0.693292 C 4.661521 9.224037 6.151678 -0.098989 C 4.697617 7.848269 6.127037 -0.029967 C 4.231465 7.052098 4.928300 0.693292 C 9.224037 5.651579 2.527928 -0.098989 C 7.848269 5.615483 2.503287 -0.029967 C 7.052098 6.081635 1.304550 0.693292 C 1.089063 4.661521 9.775428 -0.098989 C 2.464831 4.697617 9.750787 -0.029967 C 3.261002 4.231465 8.552050 0.693292 C 4.661521 1.089063 1.095822 -0.098989 C 4.697617 2.464831 1.120463 -0.029967 C 4.231465 3.261002 2.319200 0.693292 C 5.651579 9.224037 8.343322 -0.098989 C 5.615483 7.848269 8.367964 -0.029967 C 6.081635 7.052098 9.566700 0.693292 C 1.089063 5.651579 11.967072 -0.098989 C 2.464831 5.615483 11.991714 -0.029967 C 3.261002 6.081635 13.190450 0.693292 C 9.224037 4.661521 4.719572 -0.098989 C 7.848269 4.697617 4.744213 -0.029967 C 7.052098 4.231465 5.942950 0.693292 C 5.156550 9.204442 0.000000 0.696736 C 5.156550 0.388804 0.000000 -0.036895 C 5.156550 3.175403 0.000000 -0.112966 C 5.156550 1.108658 7.247500 0.696736 C 5.156550 9.924296 7.247500 -0.036895 C 5.156550 7.137697 7.247500 -0.112966 C 1.108658 5.156550 3.623750 0.696736 C 9.924296 5.156550 3.623750 -0.036895 C 7.137697 5.156550 3.623750 -0.112966 C 9.204442 5.156550 10.871250 0.696736 C 0.388804 5.156550 10.871250 -0.036895 C 3.175403 5.156550 10.871250 -0.112966 O 5.891874 8.614532 13.641245 -0.700961 O 6.158983 2.652529 11.091574 -0.694934 O 6.315742 4.444946 12.325098 -0.699302 O 4.421226 1.698568 6.393744 -0.700961 O 4.154117 7.660571 3.844074 -0.694934 O 3.997358 5.868154 5.077599 -0.699302 O 1.698568 5.891874 2.769994 -0.700961 O 7.660571 6.158983 0.220324 -0.694934 O 5.868154 6.315742 1.453849 -0.699302 O 8.614532 4.421226 10.017495 -0.700961 O 2.652529 4.154117 7.467824 -0.694934 O 4.444946 3.997358 8.701348 -0.699302 O 4.421226 8.614532 0.853756 -0.700961 O 4.154117 2.652529 3.403426 -0.694934 O 3.997358 4.444946 2.169902 -0.699302 O 5.891874 1.698568 8.101255 -0.700961 O 6.158983 7.660571 10.650926 -0.694934 O 6.315742 5.868154 9.417402 -0.699302 O 8.614532 5.891874 11.725005 -0.700961 O 2.652529 6.158983 14.274676 -0.694934 O 4.444946 6.315742 13.041152 -0.699302 O 1.698568 4.421226 4.477505 -0.700961 O 7.660571 4.154117 7.027176 -0.694934 O 5.868154 3.997358 5.793651 -0.699302 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 Dy 6.694336 6.694336 12.683125 2.147014 112.578031 0.21326669E+04 0.66107604E+05 15.255477 12.278425 2.194170 2.471123 0.999849 69.141943 153.672583 0.745391 0.265090 -1.344783 0.003195 0.003195 0.000000 0.004518 0.079683 0.026388 -0.026388 0.000000 -0.414394 -0.148250 -0.000499 0.148749 18.285901 17.183399 -2.752551 -1.610527 17.183399 1.610527 20.490905 -0.000003 2 Dy 3.618764 3.618764 5.435625 2.147014 112.578024 0.21326669E+04 0.66107603E+05 15.255476 12.278424 2.194170 2.471123 0.999849 69.141944 153.672585 0.745391 0.265090 -1.344783 -0.003195 -0.003195 -0.000000 0.004518 0.079683 -0.026388 0.026388 -0.000000 -0.414395 -0.148250 -0.000499 0.148749 18.285900 17.183398 -2.752552 1.610526 17.183400 -1.610527 20.490901 -0.000003 3 Dy 3.618764 6.694336 1.811875 2.147014 112.578011 0.21326666E+04 0.66107592E+05 15.255474 12.278423 2.194170 2.471123 0.999849 69.141944 153.672582 0.745391 0.265090 -1.344783 -0.003195 0.003195 -0.000000 0.004518 -0.079683 0.026388 0.026388 0.000000 -0.414395 -0.148250 -0.000499 0.148749 18.285898 17.183399 2.752553 -1.610524 17.183397 -1.610527 20.490897 -0.000003 4 Dy 6.694336 3.618764 9.059375 2.147014 112.578023 0.21326668E+04 0.66107598E+05 15.255476 12.278424 2.194170 2.471123 0.999849 69.141943 153.672580 0.745391 0.265090 -1.344783 0.003195 -0.003195 -0.000000 0.004518 -0.079683 -0.026388 -0.026388 0.000000 -0.414394 -0.148250 -0.000499 0.148749 18.285900 17.183397 2.752551 1.610527 17.183398 1.610527 20.490904 -0.000003 5 H 6.009443 0.623943 12.678776 0.126811 1.132107 0.83439462E+01 0.82333862E+02 1.757370 1.661573 -1.120313 2.357841 0.996877 3.425824 9.446606 0.500265 1.240791 -0.718306 0.015231 -0.019439 -0.033082 0.041283 0.000399 -0.007342 0.008417 0.001225 0.017234 -0.010887 -0.002375 0.013263 1.788327 1.438380 -0.145142 -0.264955 1.935322 0.280603 1.991280 -0.000000 6 H 4.303657 9.689157 5.431277 0.126811 1.132107 0.83439418E+01 0.82333811E+02 1.757370 1.661572 -1.120313 2.357841 0.996877 3.425824 9.446606 0.500266 1.240791 -0.718306 -0.015231 0.019439 -0.033082 0.041283 0.000399 0.007341 -0.008417 0.001225 0.017234 -0.010887 -0.002375 0.013263 1.788327 1.438380 -0.145143 0.264955 1.935322 -0.280603 1.991280 -0.000000 7 H 9.689157 6.009443 1.807527 0.126811 1.132107 0.83439407E+01 0.82333792E+02 1.757369 1.661572 -1.120314 2.357841 0.996877 3.425824 9.446604 0.500266 1.240790 -0.718306 0.019439 0.015231 -0.033082 0.041283 -0.000399 -0.008417 -0.007342 -0.001225 0.017234 -0.010887 -0.002375 0.013263 1.788327 1.935321 0.145142 -0.280603 1.438380 -0.264955 1.991279 -0.000000 8 H 0.623943 4.303657 9.055027 0.126811 1.132107 0.83439405E+01 0.82333797E+02 1.757370 1.661573 -1.120313 2.357841 0.996877 3.425824 9.446607 0.500265 1.240791 -0.718306 -0.019439 -0.015231 -0.033082 0.041283 -0.000399 0.008417 0.007342 -0.001225 0.017234 -0.010887 -0.002375 0.013263 1.788327 1.935322 0.145143 0.280603 1.438380 0.264955 1.991280 -0.000000 9 H 4.303657 0.623943 1.816223 0.126811 1.132107 0.83439367E+01 0.82333741E+02 1.757369 1.661572 -1.120313 2.357841 0.996877 3.425823 9.446600 0.500266 1.240790 -0.718306 -0.015231 -0.019439 0.033082 0.041283 -0.000399 -0.007342 -0.008417 0.001225 0.017234 -0.010887 -0.002375 0.013263 1.788326 1.438379 0.145142 -0.264955 1.935321 -0.280602 1.991279 -0.000000 10 H 6.009443 9.689157 9.063724 0.126811 1.132108 0.83439516E+01 0.82333928E+02 1.757371 1.661573 -1.120314 2.357841 0.996877 3.425825 9.446609 0.500265 1.240791 -0.718306 0.015231 0.019439 0.033082 0.041283 -0.000399 0.007341 0.008417 0.001225 0.017234 -0.010887 -0.002375 0.013263 1.788328 1.438380 0.145142 0.264955 1.935322 0.280603 1.991281 -0.000000 11 H 0.623943 6.009443 12.687474 0.126811 1.132107 0.83439461E+01 0.82333864E+02 1.757371 1.661573 -1.120313 2.357841 0.996877 3.425824 9.446607 0.500265 1.240791 -0.718306 -0.019439 0.015231 0.033082 0.041283 0.000399 -0.008417 0.007341 -0.001225 0.017234 -0.010887 -0.002375 0.013263 1.788328 1.935322 -0.145142 -0.280603 1.438380 0.264955 1.991281 -0.000000 12 H 9.689157 4.303657 5.439974 0.126811 1.132108 0.83439474E+01 0.82333880E+02 1.757371 1.661573 -1.120314 2.357841 0.996877 3.425824 9.446607 0.500265 1.240791 -0.718306 0.019439 -0.015231 0.033082 0.041283 0.000399 0.008417 -0.007342 -0.001225 0.017234 -0.010887 -0.002375 0.013263 1.788328 1.935322 -0.145142 0.280603 1.438380 -0.264955 1.991281 -0.000000 13 H 5.156550 4.105645 0.000000 0.114208 0.967501 0.70822021E+01 0.69141869E+02 1.752741 1.659307 -1.553395 2.138571 0.991602 4.083231 12.365336 0.430345 1.457863 -0.669327 0.000000 0.034275 0.000000 0.034275 0.000000 0.005784 0.000000 -0.007013 -0.000387 -0.007802 0.003571 0.004231 1.810863 1.399284 0.000000 -0.027301 2.399606 -0.000000 1.633699 0.000000 14 H 5.156550 6.207455 7.247500 0.114208 0.967501 0.70822011E+01 0.69141859E+02 1.752741 1.659307 -1.553396 2.138571 0.991602 4.083231 12.365337 0.430345 1.457863 -0.669327 -0.000000 -0.034275 0.000000 0.034275 0.000000 -0.005784 -0.000000 -0.007013 -0.000387 -0.007802 0.003571 0.004231 1.810863 1.399284 -0.000000 0.027301 2.399606 -0.000000 1.633699 0.000000 15 H 6.207455 5.156550 3.623750 0.114208 0.967501 0.70822013E+01 0.69141862E+02 1.752741 1.659307 -1.553395 2.138571 0.991602 4.083231 12.365337 0.430345 1.457863 -0.669327 -0.034275 -0.000000 0.000000 0.034275 0.000000 -0.000000 0.005784 0.007013 -0.000387 -0.007802 0.003571 0.004231 1.810863 2.399606 0.000000 0.000000 1.399284 -0.027301 1.633699 0.000000 16 H 4.105645 5.156550 10.871250 0.114208 0.967501 0.70822011E+01 0.69141859E+02 1.752741 1.659307 -1.553395 2.138571 0.991602 4.083231 12.365337 0.430345 1.457863 -0.669327 0.034275 -0.000000 -0.000000 0.034275 -0.000000 -0.000000 -0.005784 0.007013 -0.000387 -0.007802 0.003571 0.004231 1.810863 2.399606 0.000000 0.000000 1.399284 0.027301 1.633699 0.000000 17 C 5.651579 1.089063 13.399178 -0.098989 35.331402 0.41962950E+03 0.98091507E+04 9.468872 6.916725 -0.104529 1.941834 0.999432 29.234477 84.664012 0.612879 0.427530 -1.053920 -0.011022 0.006973 0.012229 0.017879 -0.001523 0.020361 0.025674 0.075016 0.031664 -0.054129 0.007857 0.046272 11.471727 5.454879 0.760357 -2.117870 18.487458 -2.936916 10.472844 -0.000004 18 C 5.615483 2.464831 13.374536 -0.029967 38.265112 0.42352202E+03 0.97916189E+04 9.737801 6.759212 0.184574 2.070619 0.999311 26.668069 73.534440 0.654908 0.404527 -1.082934 -0.018097 -0.029348 0.034335 0.048659 0.002585 0.009045 0.019220 0.007313 -0.002898 -0.022088 0.000746 0.021342 12.308338 5.748077 0.839629 -3.081538 16.596249 -3.359645 14.580688 0.000000 19 C 6.081635 3.261002 12.175800 0.693292 21.036819 0.21637139E+03 0.43490662E+04 7.171011 5.327569 -0.218177 2.011138 0.998925 21.303622 60.007532 0.619470 0.491914 -1.002835 0.022883 0.032697 -0.057490 0.069984 -0.042793 0.041971 0.017228 0.153514 -0.224279 -0.096733 -0.035031 0.131764 8.468859 4.611548 1.378231 -1.440178 9.766059 -1.432576 11.028971 -0.000001 20 C 4.661521 9.224037 6.151678 -0.098989 35.331379 0.41962920E+03 0.98091421E+04 9.468868 6.916722 -0.104528 1.941834 0.999432 29.234477 84.664008 0.612879 0.427530 -1.053920 0.011022 -0.006973 0.012229 0.017879 -0.001523 -0.020361 -0.025674 0.075016 0.031664 -0.054129 0.007857 0.046272 11.471720 5.454877 0.760353 2.117868 18.487449 2.936905 10.472835 -0.000004 21 C 4.697617 7.848269 6.127037 -0.029967 38.265088 0.42352186E+03 0.97916141E+04 9.737796 6.759211 0.184574 2.070619 0.999311 26.668066 73.534427 0.654908 0.404527 -1.082934 0.018097 0.029348 0.034335 0.048659 0.002585 -0.009045 -0.019220 0.007313 -0.002898 -0.022088 0.000746 0.021342 12.308330 5.748074 0.839623 3.081535 16.596243 3.359627 14.580673 -0.000000 22 C 4.231465 7.052098 4.928300 0.693292 21.036818 0.21637147E+03 0.43490682E+04 7.171010 5.327570 -0.218177 2.011139 0.998925 21.303620 60.007524 0.619470 0.491914 -1.002835 -0.022883 -0.032697 -0.057490 0.069984 -0.042793 -0.041971 -0.017228 0.153514 -0.224279 -0.096733 -0.035031 0.131764 8.468857 4.611547 1.378228 1.440176 9.766053 1.432567 11.028972 -0.000001 23 C 9.224037 5.651579 2.527928 -0.098989 35.331379 0.41962925E+03 0.98091434E+04 9.468868 6.916722 -0.104529 1.941834 0.999432 29.234479 84.664014 0.612879 0.427530 -1.053920 -0.006973 -0.011022 0.012229 0.017879 0.001523 -0.025674 0.020361 -0.075016 0.031664 -0.054129 0.007857 0.046272 11.471720 18.487449 -0.760354 2.936905 5.454877 -2.117868 10.472835 -0.000004 24 C 7.848269 5.615483 2.503287 -0.029967 38.265096 0.42352195E+03 0.97916167E+04 9.737798 6.759212 0.184574 2.070619 0.999311 26.668069 73.534438 0.654908 0.404527 -1.082934 0.029348 -0.018097 0.034335 0.048659 -0.002585 -0.019220 0.009045 -0.007313 -0.002898 -0.022088 0.000746 0.021342 12.308332 16.596244 -0.839624 3.359629 5.748075 -3.081537 14.580678 0.000000 25 C 7.052098 6.081635 1.304550 0.693292 21.036819 0.21637148E+03 0.43490686E+04 7.171011 5.327570 -0.218177 2.011138 0.998925 21.303622 60.007534 0.619470 0.491915 -1.002835 -0.032697 0.022883 -0.057490 0.069984 0.042793 -0.017228 0.041971 -0.153514 -0.224279 -0.096733 -0.035031 0.131764 8.468858 9.766055 -1.378229 1.432568 4.611547 -1.440177 11.028973 -0.000001 26 C 1.089063 4.661521 9.775428 -0.098989 35.331390 0.41962936E+03 0.98091469E+04 9.468871 6.916724 -0.104529 1.941834 0.999432 29.234482 84.664036 0.612879 0.427530 -1.053920 0.006973 0.011022 0.012229 0.017879 0.001523 0.025674 -0.020360 -0.075016 0.031664 -0.054129 0.007857 0.046272 11.471725 18.487457 -0.760354 -2.936908 5.454878 2.117869 10.472839 -0.000004 27 C 2.464831 4.697617 9.750787 -0.029967 38.265098 0.42352195E+03 0.97916170E+04 9.737799 6.759212 0.184573 2.070619 0.999311 26.668069 73.534443 0.654908 0.404527 -1.082934 -0.029348 0.018097 0.034335 0.048659 -0.002585 0.019220 -0.009045 -0.007313 -0.002898 -0.022088 0.000746 0.021342 12.308334 16.596247 -0.839624 -3.359629 5.748075 3.081536 14.580679 -0.000000 28 C 3.261002 4.231465 8.552050 0.693292 21.036818 0.21637146E+03 0.43490680E+04 7.171010 5.327570 -0.218177 2.011138 0.998925 21.303622 60.007532 0.619470 0.491914 -1.002835 0.032697 -0.022883 -0.057490 0.069984 0.042793 0.017228 -0.041971 -0.153514 -0.224279 -0.096733 -0.035031 0.131764 8.468858 9.766055 -1.378230 -1.432573 4.611547 1.440177 11.028971 -0.000001 29 C 4.661521 1.089063 1.095822 -0.098989 35.331376 0.41962918E+03 0.98091412E+04 9.468867 6.916722 -0.104529 1.941834 0.999432 29.234476 84.664001 0.612879 0.427530 -1.053920 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6.315742 13.041152 -0.699302 46.207115 0.72978995E+03 0.19010054E+05 10.328282 8.524418 -0.009290 2.000618 0.996877 30.798749 85.344805 0.629735 0.373390 -1.123496 -0.093072 -0.009529 0.000158 0.093559 -0.032210 -0.009748 -0.029334 -0.140746 -0.262204 -0.094750 -0.029706 0.124456 11.687235 17.969144 2.582956 0.394209 8.314102 0.687408 8.778459 0.000001 74 O 1.698568 4.421226 4.477505 -0.700961 43.254573 0.62377477E+03 0.15569770E+05 9.809503 7.729521 0.273939 2.097152 0.997450 29.953862 80.346868 0.683192 0.359177 -1.138344 -0.065464 0.075913 -0.038627 0.107426 -0.018207 0.018236 0.046739 -0.091584 0.156581 -0.081498 -0.004053 0.085551 11.679106 16.420142 -3.344937 5.171576 7.727961 -2.781080 10.889217 0.000001 75 O 7.660571 4.154117 7.027176 -0.694934 38.647069 0.56938509E+03 0.13883861E+05 9.001370 7.336195 0.386374 2.142321 0.997858 29.289289 77.508670 0.708655 0.354460 -1.142757 0.036204 0.035273 -0.082962 0.097148 -0.020901 0.045917 0.040473 -0.063843 -0.016149 -0.080064 0.019630 0.060434 10.193647 8.149069 0.135069 1.445109 5.739522 -1.004045 16.692350 0.000001 76 O 5.868154 3.997358 5.793651 -0.699302 46.207112 0.72979006E+03 0.19010058E+05 10.328281 8.524419 -0.009290 2.000618 0.996877 30.798749 85.344809 0.629735 0.373390 -1.123496 0.093072 0.009529 0.000158 0.093559 -0.032210 0.009748 0.029334 -0.140746 -0.262204 -0.094750 -0.029706 0.124456 11.687234 17.969139 2.582955 -0.394204 8.314101 -0.687407 8.778460 0.000001 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is -0.000043 The total net atomic charge of the unit cell is -0.000012 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= 113408 The rms potential error without charges in kcal/mol is= 3.37013 The rms potential error with partial charges in kcal/mol is= 1.26094 The RRMSE value at monopole order= 0.37415 The rms potential error with partial charges and cloud penetration in kcal/mol is= 1.24323 The RRMSE value at monopole order with cloud penetration is= 0.36890 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.55348 The RRMSE value at dipole order= 0.16423 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.53401 The RRMSE value at dipole order with cloud penetration= 0.15845 ****************************************************** 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.