68 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 7.921900 0.000000 0.000000 }, { -2.709630 7.865769 0.000000 }, { 0.000000 0.000000 17.476000 }] Eu 5.228021 2.204775 17.087683 1.363766 Eu 3.945199 5.660994 8.349683 1.363765 Eu -0.015751 5.660994 0.388317 1.363763 Eu 1.267071 2.204775 9.126317 1.363764 H 4.895626 4.919252 12.455145 0.165429 H -1.648547 7.315165 15.186644 0.312770 H 4.277594 2.946517 3.717145 0.165430 H 2.899867 0.550604 6.448644 0.312771 H 0.316644 2.946517 5.020855 0.165429 H 6.860817 0.550604 2.289356 0.312771 H 0.934676 4.919252 13.758855 0.165430 H 2.312403 7.315165 11.027356 0.312770 C 5.536534 4.675413 15.326452 0.568818 C 5.601891 5.683805 14.246435 0.074625 C 5.277006 5.633464 12.913016 -0.212311 C -2.286350 6.873896 12.385241 0.028269 C -2.396307 7.397756 11.009880 0.622486 C 2.217055 3.434195 17.030362 0.489817 C 3.636686 3.190356 6.588452 0.568810 C 3.571329 2.181964 5.508435 0.074627 C 3.896214 2.232305 4.175016 -0.212310 C 3.537670 0.991873 3.647241 0.028270 C 3.647627 0.468013 2.271880 0.622481 C -0.965735 4.431574 8.292362 0.489824 C -0.324264 3.190356 2.149548 0.568820 C -0.389621 2.181964 3.229565 0.074623 C -0.064736 2.232305 4.562984 -0.212311 C 7.498620 0.991873 5.090759 0.028271 C 7.608577 0.468013 6.466120 0.622487 C 2.995215 4.431574 0.445638 0.489817 C 1.575584 4.675413 10.887548 0.568816 C 1.640941 5.683805 11.967565 0.074625 C 1.316056 5.633464 13.300984 -0.212311 C 1.674600 6.873896 13.828759 0.028269 C 1.564643 7.397756 15.204120 0.622494 C 6.178005 3.434195 9.183638 0.489823 N -1.756894 6.902999 14.489352 -0.173345 N -1.754826 7.630583 13.369140 -0.141476 N 3.008214 0.962770 5.751352 -0.173347 N 3.006146 0.235186 4.631140 -0.141467 N 6.969164 0.962770 2.986648 -0.173345 N 6.967096 0.235186 4.106860 -0.141476 N 2.204056 6.902999 11.724648 -0.173342 N 2.206124 7.630583 12.844860 -0.141479 O -1.678992 4.855539 16.362779 -0.611838 O 4.787540 3.694552 15.190139 -0.496620 O 0.751685 0.674096 10.805411 -0.531828 O 5.014981 6.665453 10.151808 -0.581451 O 2.767580 2.355798 16.714046 -0.425763 O 1.039507 3.775569 16.731522 -0.451349 O 2.930312 3.010230 7.624779 -0.611822 O 4.385680 4.171217 6.452139 -0.496595 O 0.499635 7.191673 2.067411 -0.531828 O 4.158239 1.200316 1.413808 -0.581459 O -1.516260 5.509971 7.976046 -0.425790 O 0.211813 4.090200 7.993522 -0.451345 O -1.030638 3.010230 1.113221 -0.611835 O 0.424730 4.171217 2.285861 -0.496617 O 4.460585 7.191673 6.670589 -0.531844 O 0.197289 1.200316 7.324192 -0.581457 O 2.444690 5.509971 0.761954 -0.425762 O 4.172763 4.090200 0.744478 -0.451348 O 2.281958 4.855539 9.851221 -0.611831 O 0.826590 3.694552 11.023861 -0.496614 O 4.712635 0.674096 15.408589 -0.531829 O 1.054031 6.665453 16.062192 -0.581453 O 6.728530 2.355798 9.499954 -0.425788 O 5.000457 3.775569 9.482478 -0.451344 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 Eu 5.228021 2.204775 17.087683 1.363766 213.668103 0.56072143E+04 0.22548216E+06 24.757960 21.392864 0.487214 1.845214 0.999368 93.325798 251.055639 0.497644 0.306071 -1.273399 0.013828 -0.006373 -0.004989 0.016023 -0.057930 -0.077871 -0.011034 0.118268 -0.088995 -0.100786 -0.027581 0.128368 27.472250 25.715603 2.318055 0.874884 28.326252 -0.114699 28.374894 0.015411 2 Eu 3.945199 5.660994 8.349683 1.363765 213.669067 0.56072416E+04 0.22548353E+06 24.758027 21.392908 0.487234 1.845219 0.999368 93.325988 251.056278 0.497644 0.306071 -1.273399 -0.013829 0.006387 -0.004991 0.016029 -0.057926 0.077874 0.011041 0.118257 -0.088989 -0.100790 -0.027572 0.128362 27.472339 25.715726 2.318039 -0.874910 28.326361 0.114588 28.374930 0.015407 3 Eu -0.015751 5.660994 0.388317 1.363763 213.668363 0.56072217E+04 0.22548254E+06 24.757985 21.392880 0.487211 1.845214 0.999367 93.325823 251.055760 0.497644 0.306071 -1.273399 -0.013829 0.006378 0.004981 0.016023 -0.057923 -0.077873 -0.011040 0.118269 -0.088998 -0.100787 -0.027577 0.128365 27.472281 25.715643 2.318067 0.874911 28.326285 -0.114633 28.374915 0.015401 4 Eu 1.267071 2.204775 9.126317 1.363764 213.669367 0.56072555E+04 0.22548424E+06 24.758052 21.392937 0.487241 1.845220 0.999368 93.326090 251.056671 0.497644 0.306071 -1.273399 0.013831 -0.006388 0.004990 0.016031 -0.057928 0.077873 0.011036 0.118261 -0.088983 -0.100786 -0.027578 0.128364 27.472363 25.715747 2.318033 -0.874865 28.326396 0.114688 28.374944 0.015407 5 H 4.895626 4.919252 12.455145 0.165429 0.921480 0.66976954E+01 0.63379565E+02 1.620566 1.564533 -0.943931 2.473446 0.998865 3.221739 9.079414 0.472288 1.370488 -0.691571 -0.015343 -0.031714 -0.021228 0.041131 0.007843 0.005823 0.005099 -0.018320 -0.001258 -0.013106 -0.002202 0.015308 1.618514 1.511663 0.228287 0.174003 1.738131 0.279929 1.605747 0.000123 6 H -1.648547 7.315165 15.186644 0.312770 0.529209 0.31746228E+01 0.25060204E+02 1.151632 1.101965 -1.127197 2.486799 0.999719 2.333517 6.112425 0.540927 1.434415 -0.680080 0.004616 0.028797 0.031662 0.043047 0.008345 -0.001581 0.010966 -0.025681 0.029347 -0.020984 0.000553 0.020431 1.166116 1.017508 0.053472 0.100359 1.098452 0.203930 1.382390 -0.000057 7 H 4.277594 2.946517 3.717145 0.165430 0.921477 0.66976647E+01 0.63379197E+02 1.620562 1.564529 -0.943929 2.473447 0.998865 3.221728 9.079375 0.472289 1.370488 -0.691571 0.015343 0.031713 -0.021228 0.041131 0.007843 -0.005823 -0.005099 -0.018320 -0.001257 -0.013106 -0.002202 0.015308 1.618510 1.511660 0.228286 -0.174002 1.738127 -0.279928 1.605743 0.000121 8 H 2.899867 0.550604 6.448644 0.312771 0.529213 0.31746552E+01 0.25060539E+02 1.151640 1.101972 -1.127202 2.486796 0.999719 2.333533 6.112490 0.540924 1.434419 -0.680079 -0.004616 -0.028796 0.031662 0.043047 0.008345 0.001581 -0.010965 -0.025680 0.029348 -0.020984 0.000553 0.020431 1.166125 1.017514 0.053472 -0.100360 1.098460 -0.203932 1.382400 -0.000055 9 H 0.316644 2.946517 5.020855 0.165429 0.921481 0.66977065E+01 0.63379708E+02 1.620568 1.564535 -0.943936 2.473444 0.998865 3.221742 9.079431 0.472287 1.370490 -0.691571 0.015343 0.031713 0.021229 0.041132 0.007843 0.005823 0.005099 -0.018320 -0.001257 -0.013106 -0.002202 0.015308 1.618516 1.511666 0.228287 0.174003 1.738134 0.279930 1.605750 0.000123 10 H 6.860817 0.550604 2.289356 0.312771 0.529207 0.31746102E+01 0.25060090E+02 1.151631 1.101964 -1.127200 2.486799 0.999719 2.333516 6.112429 0.540926 1.434419 -0.680079 -0.004616 -0.028797 -0.031662 0.043047 0.008345 -0.001581 0.010966 -0.025680 0.029347 -0.020984 0.000553 0.020431 1.166116 1.017507 0.053472 0.100358 1.098451 0.203929 1.382388 -0.000057 11 H 0.934676 4.919252 13.758855 0.165430 0.921484 0.66977358E+01 0.63380072E+02 1.620573 1.564540 -0.943945 2.473440 0.998865 3.221750 9.079468 0.472286 1.370492 -0.691570 -0.015343 -0.031714 0.021228 0.041132 0.007843 -0.005823 -0.005099 -0.018320 -0.001259 -0.013105 -0.002202 0.015308 1.618521 1.511670 0.228288 -0.174004 1.738140 -0.279931 1.605754 0.000123 12 H 2.312403 7.315165 11.027356 0.312770 0.529212 0.31746470E+01 0.25060466E+02 1.151640 1.101972 -1.127201 2.486797 0.999719 2.333533 6.112495 0.540923 1.434423 -0.680079 0.004616 0.028796 -0.031662 0.043047 0.008345 0.001581 -0.010966 -0.025680 0.029348 -0.020984 0.000553 0.020431 1.166125 1.017515 0.053472 -0.100360 1.098460 -0.203932 1.382400 -0.000055 13 C 5.536534 4.675413 15.326452 0.568818 23.458020 0.24577774E+03 0.50497401E+04 7.442736 5.492577 0.192856 2.121679 0.999589 22.088419 60.900195 0.647647 0.460300 -1.029786 0.007395 -0.047814 0.052255 0.071214 -0.062262 -0.045093 0.057981 0.061397 -0.061928 -0.080492 -0.035085 0.115576 8.666641 6.804074 2.166866 1.019925 9.081473 -3.473459 10.114375 -0.003561 14 C 5.601891 5.683805 14.246435 0.074625 34.270903 0.39980074E+03 0.91524746E+04 9.212050 6.671243 0.204392 2.081133 0.999526 26.079252 72.627709 0.640929 0.417447 -1.069582 0.025619 0.060166 -0.033246 0.073359 0.033481 0.010958 0.022471 -0.044197 -0.075513 -0.032674 -0.027353 0.060027 11.109462 5.852063 1.272705 0.738826 11.558885 -6.175919 15.917437 0.030675 15 C 5.277006 5.633464 12.913016 -0.212311 31.957253 0.48033345E+03 0.11634091E+05 8.856273 7.419122 -0.038708 1.954616 0.998392 30.937014 91.719203 0.588468 0.429728 -1.050742 -0.000724 -0.005240 -0.017500 0.018282 -0.008945 -0.000448 0.013988 -0.000748 -0.050325 -0.023293 0.002695 0.020598 9.558746 6.442316 1.569525 1.584698 9.390370 -1.545334 12.843553 0.016420 16 C -2.286350 6.873896 12.385241 0.028269 37.083606 0.44093043E+03 0.10409187E+05 9.912671 7.141140 -0.219413 1.936616 0.999004 27.646496 79.801054 0.598223 0.433707 -1.052798 -0.000886 -0.016826 0.036587 0.040280 -0.000490 -0.005587 0.007859 -0.003590 -0.049876 -0.019821 0.006894 0.012927 12.046263 6.285331 0.646058 1.830151 9.935173 -5.491796 19.918284 0.007455 17 C -2.396307 7.397756 11.009880 0.622486 23.172356 0.22964040E+03 0.46773368E+04 7.567441 5.441829 -0.079714 2.045948 0.999226 21.891061 61.742425 0.621846 0.483585 -1.008769 -0.012862 0.026811 -0.058650 0.065758 -0.061097 -0.032525 0.024834 0.073530 -0.177170 -0.069809 -0.040726 0.110535 8.871728 5.232256 1.647699 1.166788 9.704608 -1.842918 11.678320 -0.003148 18 C 2.217055 3.434195 17.030362 0.489817 23.419100 0.28299093E+03 0.60147858E+04 7.384466 5.914668 0.092861 2.080233 0.999375 23.100128 64.493182 0.621640 0.463575 -1.029352 -0.047567 -0.056827 -0.063521 0.097606 0.038158 -0.048712 -0.074730 -0.016725 0.241603 -0.080608 -0.057033 0.137641 8.109847 10.249220 -2.581971 0.840161 8.727439 1.243426 5.352884 0.046730 19 C 3.636686 3.190356 6.588452 0.568810 23.458118 0.24577911E+03 0.50497730E+04 7.442749 5.492588 0.192867 2.121682 0.999589 22.088443 60.900205 0.647648 0.460299 -1.029787 -0.007397 0.047812 0.052255 0.071213 -0.062261 0.045093 -0.057981 0.061396 -0.061930 -0.080491 -0.035084 0.115575 8.666656 6.804086 2.166872 -1.019925 9.081491 3.473467 10.114390 -0.003568 20 C 3.571329 2.181964 5.508435 0.074627 34.270806 0.39979975E+03 0.91524478E+04 9.212040 6.671241 0.204386 2.081131 0.999526 26.079217 72.627632 0.640928 0.417448 -1.069581 -0.025619 -0.060166 -0.033245 0.073359 0.033479 -0.010958 -0.022470 -0.044194 -0.075512 -0.032674 -0.027351 0.060025 11.109444 5.852059 1.272704 -0.738827 11.558865 6.175896 15.917408 0.030680 21 C 3.896214 2.232305 4.175016 -0.212310 31.957154 0.48033166E+03 0.11634037E+05 8.856261 7.419113 -0.038712 1.954616 0.998391 30.936932 91.718932 0.588468 0.429728 -1.050741 0.000725 0.005239 -0.017501 0.018283 -0.008946 0.000447 -0.013987 -0.000746 -0.050319 -0.023292 0.002694 0.020598 9.558732 6.442309 1.569523 -1.584699 9.390352 1.545323 12.843537 0.016418 22 C 3.537670 0.991873 3.647241 0.028270 37.083441 0.44092825E+03 0.10409123E+05 9.912652 7.141128 -0.219410 1.936619 0.999004 27.646397 79.800719 0.598223 0.433708 -1.052797 0.000887 0.016826 0.036584 0.040278 -0.000488 0.005586 -0.007860 -0.003594 -0.049876 -0.019821 0.006894 0.012927 12.046240 6.285320 0.646058 -1.830150 9.935147 5.491777 19.918255 0.007451 23 C 3.647627 0.468013 2.271880 0.622481 23.172135 0.22963793E+03 0.46772739E+04 7.567399 5.441802 -0.079749 2.045941 0.999226 21.890921 61.741948 0.621847 0.483585 -1.008769 0.012864 -0.026808 -0.058649 0.065756 -0.061093 0.032522 -0.024831 0.073521 -0.177152 -0.069802 -0.040723 0.110525 8.871677 5.232231 1.647692 -1.166781 9.704549 1.842901 11.678251 -0.003150 24 C -0.965735 4.431574 8.292362 0.489824 23.419393 0.28299477E+03 0.60148892E+04 7.384517 5.914702 0.092852 2.080225 0.999375 23.100368 64.494011 0.621639 0.463573 -1.029352 0.047566 0.056841 -0.063526 0.097617 0.038154 0.048722 0.074745 -0.016724 0.241620 -0.080608 -0.057051 0.137660 8.109908 10.249296 -2.581994 -0.840169 8.727509 -1.243439 5.352919 0.046741 25 C -0.324264 3.190356 2.149548 0.568820 23.458234 0.24578016E+03 0.50498033E+04 7.442787 5.492610 0.192862 2.121677 0.999589 22.088533 60.900628 0.647644 0.460301 -1.029786 -0.007395 0.047815 -0.052254 0.071214 -0.062266 -0.045098 0.057985 0.061401 -0.061937 -0.080496 -0.035089 0.115585 8.666704 6.804115 2.166881 1.019930 9.081539 -3.473496 10.114458 -0.003558 26 C -0.389621 2.181964 3.229565 0.074623 34.271166 0.39980422E+03 0.91525703E+04 9.212066 6.671251 0.204398 2.081133 0.999526 26.079404 72.628092 0.640932 0.417444 -1.069584 -0.025622 -0.060165 0.033247 0.073360 0.033482 0.010961 0.022470 -0.044208 -0.075503 -0.032670 -0.027359 0.060029 11.109484 5.852071 1.272705 0.738829 11.558900 -6.175932 15.917482 0.030678 27 C -0.064736 2.232305 4.562984 -0.212311 31.957387 0.48033560E+03 0.11634155E+05 8.856291 7.419133 -0.038707 1.954615 0.998392 30.937108 91.719515 0.588469 0.429727 -1.050742 0.000724 0.005239 0.017503 0.018284 -0.008945 -0.000444 0.013988 -0.000752 -0.050315 -0.023292 0.002695 0.020597 9.558768 6.442326 1.569527 1.584705 9.390384 -1.545335 12.843596 0.016421 28 C 7.498620 0.991873 5.090759 0.028271 37.083645 0.44093047E+03 0.10409189E+05 9.912687 7.141146 -0.219416 1.936615 0.999004 27.646487 79.801053 0.598222 0.433708 -1.052797 0.000887 0.016827 -0.036586 0.040280 -0.000487 -0.005587 0.007859 -0.003591 -0.049876 -0.019821 0.006895 0.012926 12.046292 6.285337 0.646059 1.830152 9.935195 -5.491819 19.918345 0.007456 29 C 7.608577 0.468013 6.466120 0.622487 23.172045 0.22963673E+03 0.46772442E+04 7.567384 5.441790 -0.079733 2.045947 0.999226 21.890876 61.741824 0.621848 0.483586 -1.008769 0.012863 -0.026809 0.058649 0.065756 -0.061093 -0.032523 0.024833 0.073522 -0.177159 -0.069805 -0.040722 0.110526 8.871661 5.232220 1.647686 1.166776 9.704535 -1.842900 11.678228 -0.003145 30 C 2.995215 4.431574 0.445638 0.489817 23.419085 0.28299076E+03 0.60147814E+04 7.384464 5.914668 0.092859 2.080232 0.999375 23.100116 64.493146 0.621640 0.463575 -1.029352 0.047567 0.056828 0.063520 0.097605 0.038158 -0.048711 -0.074730 -0.016725 0.241600 -0.080608 -0.057032 0.137640 8.109845 10.249216 -2.581970 0.840161 8.727438 1.243426 5.352883 0.046731 31 C 1.575584 4.675413 10.887548 0.568816 23.458312 0.24578107E+03 0.50498269E+04 7.442803 5.492620 0.192852 2.121673 0.999589 22.088588 60.900824 0.647644 0.460301 -1.029786 0.007396 -0.047815 -0.052254 0.071214 -0.062266 0.045098 -0.057985 0.061401 -0.061936 -0.080496 -0.035089 0.115584 8.666724 6.804131 2.166889 -1.019929 9.081563 3.473508 10.114477 -0.003557 32 C 1.640941 5.683805 11.967565 0.074625 34.271133 0.39980358E+03 0.91525523E+04 9.212061 6.671246 0.204398 2.081134 0.999526 26.079384 72.628034 0.640932 0.417444 -1.069584 0.025621 0.060165 0.033246 0.073359 0.033482 -0.010961 -0.022470 -0.044209 -0.075504 -0.032670 -0.027360 0.060030 11.109478 5.852068 1.272709 -0.738825 11.558905 6.175931 15.917463 0.030673 33 C 1.316056 5.633464 13.300984 -0.212311 31.957433 0.48033656E+03 0.11634187E+05 8.856303 7.419143 -0.038718 1.954611 0.998392 30.937155 91.719746 0.588468 0.429727 -1.050742 -0.000724 -0.005239 0.017502 0.018284 -0.008946 0.000446 -0.013988 -0.000752 -0.050328 -0.023294 0.002695 0.020599 9.558780 6.442336 1.569533 -1.584707 9.390401 1.545335 12.843604 0.016418 34 C 1.674600 6.873896 13.828759 0.028269 37.083866 0.44093345E+03 0.10409278E+05 9.912712 7.141162 -0.219428 1.936609 0.999004 27.646633 79.801567 0.598222 0.433707 -1.052798 -0.000888 -0.016827 -0.036588 0.040282 -0.000490 0.005587 -0.007859 -0.003588 -0.049877 -0.019821 0.006894 0.012926 12.046318 6.285354 0.646060 -1.830163 9.935207 5.491821 19.918393 0.007455 35 C 1.564643 7.397756 15.204120 0.622494 23.172478 0.22964164E+03 0.46773674E+04 7.567458 5.441838 -0.079707 2.045949 0.999226 21.891125 61.742598 0.621847 0.483584 -1.008770 -0.012863 0.026811 0.058651 0.065759 -0.061098 0.032526 -0.024834 0.073532 -0.177172 -0.069810 -0.040727 0.110537 8.871750 5.232266 1.647703 -1.166793 9.704623 1.842926 11.678360 -0.003151 36 C 6.178005 3.434195 9.183638 0.489823 23.419426 0.28299523E+03 0.60149018E+04 7.384525 5.914708 0.092847 2.080223 0.999375 23.100392 64.494111 0.621639 0.463574 -1.029352 -0.047566 -0.056842 0.063526 0.097617 0.038154 0.048721 0.074745 -0.016724 0.241621 -0.080609 -0.057051 0.137659 8.109917 10.249310 -2.581997 -0.840170 8.727518 -1.243440 5.352924 0.046741 37 N -1.756894 6.902999 14.489352 -0.173345 25.213814 0.36391932E+03 0.81702940E+04 7.462920 6.388661 -0.281166 1.957271 0.997444 26.514427 74.091030 0.648676 0.420577 -1.063299 -0.024780 -0.010721 -0.074257 0.079013 0.015308 0.003024 0.019131 -0.054321 0.094878 -0.047042 0.002602 0.044440 7.897779 5.552729 1.359366 1.281094 7.945731 -0.380243 10.194876 0.002907 38 N -1.754826 7.630583 13.369140 -0.141476 28.757396 0.44787804E+03 0.10389792E+05 7.691427 6.753715 0.534721 2.178386 0.999722 27.150577 72.440096 0.691357 0.381906 -1.110330 -0.090050 -0.262154 0.045598 0.280915 -0.082197 0.018339 -0.042316 0.170356 0.515997 -0.207167 0.025240 0.181927 8.093211 5.718509 0.787760 1.546402 7.317550 -1.212070 11.243575 0.058866 39 N 3.008214 0.962770 5.751352 -0.173347 25.213892 0.36392069E+03 0.81703344E+04 7.462941 6.388677 -0.281177 1.957268 0.997444 26.514485 74.091294 0.648674 0.420578 -1.063299 0.024781 0.010722 -0.074257 0.079013 0.015308 -0.003024 -0.019129 -0.054322 0.094880 -0.047042 0.002603 0.044439 7.897802 5.552745 1.359371 -1.281102 7.945750 0.380239 10.194912 0.002907 40 N 3.006146 0.235186 4.631140 -0.141467 28.757180 0.44787367E+03 0.10389667E+05 7.691407 6.753696 0.534724 2.178390 0.999722 27.150391 72.439577 0.691355 0.381908 -1.110328 0.090050 0.262147 0.045597 0.280908 -0.082199 -0.018338 0.042318 0.170350 0.515991 -0.207166 0.025240 0.181926 8.093191 5.718492 0.787756 -1.546399 7.317525 1.212066 11.243556 0.058878 41 N 6.969164 0.962770 2.986648 -0.173345 25.214002 0.36392272E+03 0.81703916E+04 7.462966 6.388698 -0.281178 1.957264 0.997444 26.514559 74.091563 0.648673 0.420578 -1.063298 0.024780 0.010719 0.074257 0.079013 0.015310 0.003024 0.019131 -0.054319 0.094881 -0.047042 0.002601 0.044441 7.897830 5.552764 1.359375 1.281105 7.945779 -0.380251 10.194946 0.002906 42 N 6.967096 0.235186 4.106860 -0.141476 28.757343 0.44787671E+03 0.10389746E+05 7.691386 6.753677 0.534748 2.178395 0.999722 27.150632 72.440031 0.691363 0.381903 -1.110333 0.090040 0.262161 -0.045596 0.280918 -0.082185 0.018340 -0.042320 0.170364 0.516021 -0.207167 0.025231 0.181936 8.093169 5.718475 0.787753 1.546391 7.317510 -1.212067 11.243522 0.058871 43 N 2.204056 6.902999 11.724648 -0.173342 25.214018 0.36392282E+03 0.81703969E+04 7.462972 6.388700 -0.281183 1.957263 0.997444 26.514596 74.091749 0.648672 0.420578 -1.063298 -0.024782 -0.010720 0.074257 0.079014 0.015309 -0.003024 -0.019131 -0.054319 0.094882 -0.047042 0.002601 0.044441 7.897837 5.552767 1.359378 -1.281108 7.945787 0.380246 10.194956 0.002909 44 N 2.206124 7.630583 12.844860 -0.141479 28.757699 0.44788368E+03 0.10389953E+05 7.691460 6.753739 0.534719 2.178383 0.999722 27.150813 72.440784 0.691358 0.381904 -1.110331 -0.090044 -0.262165 -0.045598 0.280923 -0.082189 -0.018340 0.042317 0.170367 0.516015 -0.207169 0.025236 0.181933 8.093248 5.718530 0.787765 -1.546411 7.317582 1.212076 11.243632 0.058867 45 O -1.678992 4.855539 16.362779 -0.611838 41.934551 0.62743747E+03 0.15636016E+05 9.513388 7.736054 0.290891 2.122512 0.997111 28.665246 76.061294 0.687149 0.357684 -1.143037 -0.031789 -0.034079 -0.048418 0.067203 -0.031427 0.005477 0.032493 0.063914 0.038794 -0.064688 0.023303 0.041385 10.710047 11.532649 1.024800 5.035033 6.851824 -0.881396 13.745668 0.089337 46 O 4.787540 3.694552 15.190139 -0.496620 30.639211 0.45823343E+03 0.10565605E+05 7.722586 6.604046 0.622657 2.272140 0.998247 26.208668 67.080592 0.744276 0.356915 -1.142671 0.001620 0.015849 -0.024159 0.028939 0.015479 -0.019630 0.029315 0.022264 -0.146290 -0.066109 0.022383 0.043725 8.398376 8.008443 3.722137 -0.575261 10.830844 -1.459800 6.355839 0.109813 47 O 0.751685 0.674096 10.805411 -0.531828 40.110011 0.53748885E+03 0.12922919E+05 9.386593 7.219255 0.248050 2.138623 0.996482 27.211078 71.582697 0.700597 0.363619 -1.135110 -0.051656 -0.022593 0.045151 0.072232 -0.007610 -0.022837 0.005177 -0.013319 -0.170726 -0.063149 0.022156 0.040993 10.991957 6.628355 2.717778 -0.774757 17.280445 -5.208328 9.067072 0.134852 48 O 5.014981 6.665453 10.151808 -0.581451 42.167887 0.62653804E+03 0.15631421E+05 9.578308 7.779526 0.279767 2.130265 0.996651 28.238570 75.339939 0.677743 0.362235 -1.137723 0.048658 0.019900 0.049571 0.072256 -0.014645 0.002993 0.034101 0.030395 -0.096437 -0.054781 0.015493 0.039288 10.587995 7.806114 2.131212 2.874108 10.047907 4.622619 13.909964 0.099094 49 O 2.767580 2.355798 16.714046 -0.425763 30.877070 0.45347255E+03 0.10426977E+05 7.773717 6.591279 0.523628 2.243037 0.999078 25.726226 65.722107 0.741445 0.359269 -1.140969 -0.047779 0.014591 -0.029285 0.057908 -0.034879 -0.028109 -0.011225 -0.032359 0.073039 -0.061022 0.023713 0.037309 8.511310 8.383627 -3.652172 -0.806725 11.289358 1.553478 5.860946 0.182722 50 O 1.039507 3.775569 16.731522 -0.451349 32.259919 0.48384189E+03 0.11318933E+05 8.037661 6.837381 0.403811 2.196503 0.998446 26.295927 67.992722 0.722598 0.362333 -1.137353 0.025970 -0.049054 -0.031497 0.063819 -0.017410 -0.008713 -0.035303 0.054695 -0.015456 -0.055878 0.020769 0.035109 8.808021 13.228038 -2.876938 1.133803 7.046576 -0.665160 6.149448 0.191980 51 O 2.930312 3.010230 7.624779 -0.611822 41.933970 0.62742729E+03 0.15635693E+05 9.513287 7.735980 0.290905 2.122520 0.997111 28.665050 76.060505 0.687154 0.357683 -1.143038 0.031788 0.034078 -0.048419 0.067203 -0.031423 -0.005478 -0.032491 0.063914 0.038796 -0.064685 0.023304 0.041381 10.709927 11.532521 1.024777 -5.034963 6.851753 0.881390 13.745508 0.089370 52 O 4.385680 4.171217 6.452139 -0.496595 30.638439 0.45821921E+03 0.10565193E+05 7.722456 6.603942 0.622690 2.272157 0.998247 26.208308 67.079344 0.744282 0.356915 -1.142671 -0.001620 -0.015847 -0.024160 0.028939 0.015476 0.019628 -0.029313 0.022264 -0.146279 -0.066104 0.022382 0.043721 8.398229 8.008310 3.722064 0.575251 10.830654 1.459760 6.355724 0.109868 53 O 0.499635 7.191673 2.067411 -0.531828 40.109733 0.53748386E+03 0.12922789E+05 9.386638 7.219288 0.248024 2.138614 0.996483 27.210773 71.582224 0.700585 0.363626 -1.135103 0.051656 0.022593 0.045160 0.072237 -0.007603 0.022813 -0.005194 -0.013319 -0.170608 -0.063103 0.022134 0.040969 10.992012 6.628385 2.717799 0.774763 17.280527 5.208358 9.067125 0.134837 54 O 4.158239 1.200316 1.413808 -0.581459 42.167931 0.62653878E+03 0.15631458E+05 9.578363 7.779567 0.279749 2.130257 0.996651 28.238525 75.340082 0.677736 0.362238 -1.137719 -0.048657 -0.019899 0.049577 0.072259 -0.014632 -0.002988 -0.034086 0.030367 -0.096435 -0.054761 0.015492 0.039269 10.588061 7.806161 2.131235 -2.874133 10.047969 -4.622651 13.910052 0.099051 55 O -1.516260 5.509971 7.976046 -0.425790 30.878331 0.45349533E+03 0.10427604E+05 7.773779 6.591323 0.523686 2.243042 0.999078 25.727269 65.724538 0.741465 0.359256 -1.140982 0.047762 -0.014598 -0.029271 0.057889 -0.034926 0.028177 0.011259 -0.032423 0.073045 -0.061120 0.023763 0.037357 8.511385 8.383700 -3.652221 0.806733 11.289469 -1.553499 5.860988 0.182662 56 O 0.211813 4.090200 7.993522 -0.451345 32.260161 0.48384566E+03 0.11319051E+05 8.037727 6.837430 0.403757 2.196486 0.998446 26.295939 67.992991 0.722591 0.362335 -1.137350 -0.025969 0.049056 -0.031500 0.063821 -0.017394 0.008710 0.035304 0.054684 -0.015439 -0.055869 0.020776 0.035093 8.808099 13.228165 -2.876973 -1.133816 7.046640 0.665166 6.149493 0.191986 57 O -1.030638 3.010230 1.113221 -0.611835 41.934376 0.62743429E+03 0.15635907E+05 9.513328 7.736008 0.290903 2.122519 0.997110 28.665242 76.061054 0.687154 0.357682 -1.143040 0.031788 0.034081 0.048416 0.067202 -0.031440 0.005479 0.032498 0.063913 0.038812 -0.064700 0.023307 0.041393 10.709977 11.532561 1.024782 5.034995 6.851780 -0.881396 13.745590 0.089339 58 O 0.424730 4.171217 2.285861 -0.496617 30.639049 0.45823056E+03 0.10565507E+05 7.722488 6.603967 0.622709 2.272157 0.998247 26.208834 67.080601 0.744291 0.356909 -1.142678 -0.001623 -0.015844 0.024150 0.028929 0.015484 -0.019651 0.029325 0.022252 -0.146360 -0.066141 0.022403 0.043738 8.398265 8.008340 3.722082 -0.575253 10.830702 -1.459771 6.355754 0.109819 59 O 4.460585 7.191673 6.670589 -0.531844 40.110411 0.53749424E+03 0.12923102E+05 9.386743 7.219358 0.247992 2.138604 0.996482 27.211004 71.583038 0.700581 0.363626 -1.135103 0.051654 0.022592 -0.045159 0.072235 -0.007604 -0.022821 0.005190 -0.013318 -0.170653 -0.063120 0.022143 0.040978 10.992146 6.628450 2.717826 -0.774772 17.280747 -5.208444 9.067242 0.134812 60 O 0.197289 1.200316 7.324192 -0.581457 42.167870 0.62653738E+03 0.15631416E+05 9.578360 7.779563 0.279740 2.130256 0.996651 28.238470 75.339936 0.677735 0.362239 -1.137719 -0.048658 -0.019897 -0.049576 0.072258 -0.014635 0.002989 0.034086 0.030372 -0.096436 -0.054763 0.015490 0.039272 10.588058 7.806152 2.131232 2.874126 10.047980 4.622656 13.910043 0.099074 61 O 2.444690 5.509971 0.761954 -0.425762 30.877048 0.45347225E+03 0.10426968E+05 7.773715 6.591278 0.523628 2.243037 0.999078 25.726212 65.722071 0.741445 0.359269 -1.140969 0.047780 -0.014590 0.029285 0.057909 -0.034880 -0.028110 -0.011224 -0.032359 0.073034 -0.061023 0.023713 0.037310 8.511308 8.383624 -3.652173 -0.806724 11.289356 1.553479 5.860945 0.182720 62 O 4.172763 4.090200 0.744478 -0.451348 32.259785 0.48383942E+03 0.11318863E+05 8.037647 6.837371 0.403812 2.196505 0.998446 26.295840 67.992488 0.722597 0.362333 -1.137352 -0.025971 0.049054 0.031496 0.063819 -0.017407 -0.008712 -0.035303 0.054687 -0.015468 -0.055874 0.020768 0.035106 8.808005 13.228012 -2.876932 1.133802 7.046565 -0.665158 6.149438 0.191977 63 O 2.281958 4.855539 9.851221 -0.611831 41.934383 0.62743437E+03 0.15635906E+05 9.513315 7.735997 0.290921 2.122523 0.997111 28.665271 76.061060 0.687157 0.357681 -1.143041 -0.031789 -0.034081 0.048418 0.067204 -0.031437 -0.005480 -0.032497 0.063914 0.038812 -0.064699 0.023308 0.041391 10.709963 11.532560 1.024784 -5.034989 6.851771 0.881390 13.745559 0.089349 64 O 0.826590 3.694552 11.023861 -0.496614 30.639182 0.45823286E+03 0.10565576E+05 7.722522 6.603993 0.622710 2.272156 0.998247 26.208848 67.080755 0.744288 0.356910 -1.142677 0.001622 0.015846 0.024152 0.028932 0.015483 0.019648 -0.029322 0.022257 -0.146337 -0.066133 0.022398 0.043735 8.398305 8.008380 3.722105 0.575262 10.830754 1.459785 6.355782 0.109828 65 O 4.712635 0.674096 15.408589 -0.531829 40.110005 0.53748922E+03 0.12922917E+05 9.386540 7.219216 0.248086 2.138633 0.996483 27.211222 71.582816 0.700606 0.363615 -1.135114 -0.051659 -0.022593 -0.045147 0.072231 -0.007616 0.022847 -0.005172 -0.013316 -0.170769 -0.063166 0.022162 0.041004 10.991890 6.628319 2.717765 0.774757 17.280328 5.208294 9.067023 0.134867 66 O 1.054031 6.665453 16.062192 -0.581453 42.168002 0.62653979E+03 0.15631466E+05 9.578290 7.779510 0.279786 2.130270 0.996651 28.238672 75.340052 0.677748 0.362232 -1.137726 0.048658 0.019904 -0.049568 0.072254 -0.014650 -0.002994 -0.034111 0.030412 -0.096432 -0.054792 0.015496 0.039297 10.587976 7.806102 2.131210 -2.874113 10.047873 -4.622606 13.909953 0.099083 67 O 6.728530 2.355798 9.499954 -0.425788 30.878358 0.45349580E+03 0.10427619E+05 7.773786 6.591329 0.523684 2.243042 0.999078 25.727268 65.724565 0.741464 0.359256 -1.140982 -0.047762 0.014599 0.029271 0.057889 -0.034926 0.028175 0.011258 -0.032422 0.073048 -0.061119 0.023763 0.037356 8.511393 8.383709 -3.652222 0.806733 11.289479 -1.553498 5.860992 0.182669 68 O 5.000457 3.775569 9.482478 -0.451344 32.260196 0.48384612E+03 0.11319065E+05 8.037731 6.837432 0.403757 2.196485 0.998446 26.295954 67.993033 0.722591 0.362335 -1.137350 0.025969 -0.049057 0.031501 0.063823 -0.017394 0.008710 0.035302 0.054687 -0.015436 -0.055868 0.020775 0.035093 8.808104 13.228177 -2.876978 -1.133818 7.046644 0.665164 6.149493 0.191993 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 3.918404 The total net atomic charge of the unit cell is -0.000000 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= 5076 The rms potential error without charges in kcal/mol is= 12.36768 The rms potential error with partial charges in kcal/mol is= 1.70028 The RRMSE value at monopole order= 0.13748 The rms potential error with partial charges and cloud penetration in kcal/mol is= 1.68180 The RRMSE value at monopole order with cloud penetration is= 0.13598 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.83311 The RRMSE value at dipole order= 0.06736 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.80220 The RRMSE value at dipole order with cloud penetration= 0.06486 ****************************************************** 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.