112 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 13.703800 0.000000 0.000000 }, { 3.550085 13.235975 0.000000 }, { 6.434718 4.936266 14.041843 }] Dy 10.011795 4.614771 6.989749 2.064490 Dy 13.420374 7.229595 0.031173 2.064491 Dy 13.676808 13.557470 7.052094 2.064490 Dy 3.833511 6.006380 -0.031173 2.064490 H 9.071934 8.145175 10.451344 0.137191 H 19.220243 9.929658 10.907704 0.137491 H 6.086417 7.332966 7.899941 0.141139 H 6.256452 4.278088 9.187578 0.142968 H 16.688689 13.988217 10.611421 0.137191 H 12.336120 4.648640 10.155061 0.137491 H 18.246594 16.661404 13.162824 0.141139 H 21.153134 15.705782 11.875187 0.142968 H 14.616669 10.027066 3.590499 0.137191 H 4.468360 8.242583 3.134139 0.137491 H 17.602186 10.839275 6.141902 0.141139 H 17.432151 13.894153 4.854265 0.142968 H 6.999914 4.184024 3.430422 0.137191 H 11.352483 13.523601 3.886782 0.137491 H 5.442009 1.510837 0.879019 0.141139 H 2.535469 2.466459 2.166656 0.142968 H 10.742954 13.852869 10.531382 0.124407 H 12.945649 4.319372 3.510461 0.124407 C 8.575065 6.597113 8.291708 0.591180 C 7.715075 7.575252 9.059797 0.005327 C 8.197569 8.277586 10.169103 -0.096156 C 7.386689 9.169349 10.857153 -0.021151 C 19.780037 9.345678 10.451344 -0.133439 C 19.320866 8.642313 9.361697 0.080886 C 6.418387 7.774754 8.648371 -0.123356 C 7.914249 9.912562 12.045093 0.685523 C 11.642387 15.648775 8.764918 0.689136 C 10.451006 15.662043 9.687467 -0.008678 C 6.069373 3.535356 9.714147 -0.126932 C 18.312620 14.067085 12.771056 0.591180 C 17.590662 15.151112 12.002967 0.005327 C 16.787310 14.867035 10.893662 -0.096157 C 16.136055 15.881252 10.205611 -0.021151 C 12.755145 3.956671 10.611421 -0.133439 C 13.553450 4.217955 11.701068 0.080886 C 17.733888 16.455216 12.414393 -0.123356 C 15.281545 15.564237 9.017672 0.685523 C 8.775352 13.449387 12.297846 0.689136 C 9.071174 14.603532 11.375297 -0.008678 C 21.918975 15.694063 11.348618 -0.126932 C 15.113538 11.575128 5.750135 0.591180 C 15.973528 10.596989 4.982046 0.005327 C 15.491034 9.894655 3.872740 -0.096156 C 16.301914 9.002892 3.184690 -0.021151 C 3.908566 8.826563 3.590499 -0.133440 C 4.367737 9.529928 4.680146 0.080886 C 17.270216 10.397487 5.393472 -0.123356 C 15.774354 8.259679 1.996750 0.685523 C 12.046216 2.523466 5.276925 0.689136 C 13.237597 2.510198 4.354376 -0.008678 C 17.619230 14.636885 4.327696 -0.126932 C 5.375983 4.105156 1.270787 0.591180 C 6.097941 3.021129 2.038876 0.005327 C 6.901293 3.305206 3.148181 -0.096157 C 7.552548 2.290989 3.836232 -0.021151 C 10.933458 14.215570 3.430422 -0.133439 C 10.135153 13.954286 2.340775 0.080886 C 5.954715 1.717025 1.627450 -0.123356 C 8.407058 2.608004 5.024171 0.685523 C 14.913251 4.722854 1.743997 0.689136 C 14.617429 3.568709 2.666546 -0.008678 C 1.769628 2.478178 2.693225 -0.126932 C 10.176377 14.591436 10.531382 -0.102188 C 8.515229 16.756842 10.531382 0.073672 C 13.512226 3.580805 3.510461 -0.102188 C 15.173374 1.415399 3.510461 0.073672 N 17.922492 8.793245 8.913762 0.549015 N 13.769932 5.607691 12.149003 0.549015 N 5.766111 9.378996 5.128081 0.549015 N 9.918671 12.564550 1.892840 0.549015 N 17.776433 4.684309 10.531382 0.538929 N 5.912170 13.487932 3.510461 0.538929 O 8.114942 6.136911 7.227337 -0.620045 O 9.673507 6.228710 8.776152 -0.661859 O 9.117645 9.763438 12.328738 -0.634010 O 20.803742 10.658725 12.650296 -0.730532 O 17.579433 8.294592 7.883091 -0.335484 O 17.197822 9.456790 9.634108 -0.357154 O 8.404028 3.509763 8.236945 -0.647540 O 12.219268 14.562787 8.582374 -0.710150 O 16.765900 4.623956 11.195561 -0.335269 O 18.876311 14.392281 13.835428 -0.620045 O 18.383886 12.910704 12.286613 -0.661859 O 15.113828 14.363291 8.734026 -0.634010 O 11.221723 3.308070 8.412468 -0.730532 O 14.340433 5.809857 13.179674 -0.335484 O 13.316770 6.479518 11.428656 -0.357154 O 21.338882 13.432480 12.825819 -0.647540 O 9.674820 12.610864 12.480390 -0.710150 O 18.096513 5.644708 9.867203 -0.335269 O 15.573661 12.035330 6.814506 -0.620045 O 14.015096 11.943531 5.265691 -0.661859 O 14.570958 8.408803 1.713105 -0.634010 O 2.884861 7.513516 1.391547 -0.730532 O 6.109170 9.877649 6.158752 -0.335484 O 6.490781 8.715451 4.407735 -0.357154 O 15.284575 14.662478 5.804898 -0.647540 O 11.469335 3.609454 5.459469 -0.710150 O 6.922703 13.548285 2.846282 -0.335269 O 4.812292 3.779960 0.206415 -0.620045 O 5.304717 5.261537 1.755230 -0.661859 O 8.574775 3.808950 5.307817 -0.634010 O 12.466880 14.864171 5.629375 -0.730532 O 9.348170 12.362384 0.862169 -0.335484 O 10.371833 11.692723 2.613187 -0.357154 O 2.349721 4.739761 1.216024 -0.647540 O 14.013783 5.561377 1.561453 -0.710150 O 5.592090 12.527533 4.174640 -0.335270 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 10.011795 4.614771 6.989749 2.064490 99.805902 0.20106600E+04 0.61765996E+05 14.307149 12.037292 2.247723 2.467310 0.999910 71.155808 160.399276 0.737811 0.270240 -1.330714 0.016702 0.014206 -0.009255 0.023799 0.114833 -0.016730 -0.145001 0.071093 0.100196 -0.195236 0.008154 0.187083 17.049779 17.837769 -4.248497 -3.383498 15.970173 3.639785 17.341394 -0.000003 2 Dy 13.420374 7.229595 0.031173 2.064491 99.805874 0.20106593E+04 0.61765968E+05 14.307146 12.037290 2.247723 2.467310 0.999910 71.155804 160.399254 0.737811 0.270240 -1.330714 -0.018048 -0.012452 0.009255 0.023799 0.117208 -0.144385 0.021405 0.053380 0.100195 -0.195236 0.008154 0.187083 17.049776 13.969434 -3.210951 2.639008 19.838502 -4.210914 17.341393 -0.000003 3 Dy 13.676808 13.557470 7.052094 2.064490 99.805906 0.20106601E+04 0.61766001E+05 14.307149 12.037293 2.247723 2.467310 0.999910 71.155809 160.399281 0.737811 0.270240 -1.330714 -0.016702 -0.014206 0.009255 0.023799 0.114833 -0.016730 -0.145001 0.071093 0.100196 -0.195236 0.008154 0.187083 17.049780 17.837770 -4.248497 -3.383499 15.970175 3.639786 17.341396 -0.000003 4 Dy 3.833511 6.006380 -0.031173 2.064490 99.805911 0.20106602E+04 0.61766003E+05 14.307150 12.037293 2.247723 2.467310 0.999910 71.155808 160.399276 0.737811 0.270240 -1.330714 0.018048 0.012452 -0.009255 0.023799 0.117208 -0.144385 0.021405 0.053380 0.100196 -0.195237 0.008154 0.187083 17.049782 13.969439 -3.210954 2.639009 19.838510 -4.210917 17.341399 -0.000003 5 H 9.071934 8.145175 10.451344 0.137191 1.042696 0.75505199E+01 0.72397004E+02 1.643425 1.565799 -1.062180 2.396461 0.997736 3.229492 8.672400 0.524610 1.217660 -0.724381 0.039851 -0.008225 0.013577 0.042896 -0.004406 0.005419 -0.001118 0.019490 -0.011845 -0.008721 -0.005621 0.014343 1.665412 2.009383 -0.126564 0.246428 1.452263 0.106224 1.534590 0.000000 6 H 19.220243 9.929658 10.907704 0.137491 1.127811 0.83626631E+01 0.83065064E+02 1.789052 1.689782 -1.333543 2.260650 0.995196 3.539500 9.987476 0.481597 1.280407 -0.708392 -0.020164 0.027793 0.019742 0.039608 -0.007428 -0.008484 0.001554 -0.012351 -0.006792 -0.013406 0.000640 0.012766 1.825892 1.783996 -0.294148 -0.110330 1.914872 0.412268 1.778806 -0.000001 7 H 6.086417 7.332966 7.899941 0.141139 1.202555 0.91712592E+01 0.93591959E+02 1.907534 1.803245 -1.338954 2.266610 0.994267 3.597405 10.422502 0.451424 1.329571 -0.698985 -0.008960 -0.022881 -0.035618 0.043272 0.006852 0.005937 0.011933 -0.011199 0.031961 -0.014180 -0.006704 0.020883 1.957938 1.803058 0.026363 0.279861 1.862610 0.314679 2.208147 -0.000001 8 H 6.256452 4.278088 9.187578 0.142968 1.014898 0.73051164E+01 0.70146519E+02 1.667494 1.578989 -1.171765 2.342131 0.996868 3.395182 9.418441 0.498385 1.279860 -0.708493 0.013724 0.031003 -0.026947 0.043309 0.008539 0.000279 -0.010253 -0.009745 0.020394 -0.014839 -0.001028 0.015867 1.701838 1.519961 0.114525 -0.227068 1.989138 -0.384819 1.596415 -0.000002 9 H 16.688689 13.988217 10.611421 0.137191 1.042696 0.75505263E+01 0.72397088E+02 1.643426 1.565800 -1.062181 2.396461 0.997736 3.229493 8.672407 0.524609 1.217661 -0.724381 -0.002379 -0.040622 -0.013577 0.042897 0.001062 0.000324 0.005523 -0.021284 -0.011845 -0.008721 -0.005621 0.014343 1.665413 1.426317 0.029824 0.166437 2.035332 0.210497 1.534591 0.000000 10 H 12.336120 4.648640 10.155061 0.137491 1.127811 0.83626662E+01 0.83065101E+02 1.789052 1.689782 -1.333543 2.260650 0.995196 3.539500 9.987476 0.481597 1.280407 -0.708392 -0.021620 0.026676 -0.019742 0.039608 -0.009521 -0.000697 -0.008597 0.003259 -0.006792 -0.013406 0.000640 0.012766 1.825892 1.758889 -0.287414 0.369611 1.939980 -0.213365 1.778806 -0.000001 11 H 18.246594 16.661404 13.162824 0.141139 1.202556 0.91712655E+01 0.93592035E+02 1.907535 1.803245 -1.338954 2.266611 0.994267 3.597405 10.422501 0.451424 1.329571 -0.698985 0.024421 0.002726 0.035618 0.043272 0.003130 0.013063 0.002643 0.016553 0.031961 -0.014180 -0.006704 0.020883 1.957939 1.871807 0.007923 0.376436 1.793862 0.188787 2.208148 -0.000001 12 H 21.153134 15.705782 11.875187 0.142968 1.014898 0.73051151E+01 0.70146510E+02 1.667494 1.578990 -1.171765 2.342132 0.996868 3.395182 9.418444 0.498384 1.279861 -0.708493 -0.033500 -0.005224 0.026947 0.043309 0.004955 -0.009831 0.002926 0.016983 0.020394 -0.014839 -0.001028 0.015867 1.701838 2.014963 -0.018243 -0.430506 1.494137 -0.119625 1.596415 -0.000002 13 H 14.616669 10.027066 3.590499 0.137191 1.042691 0.75504813E+01 0.72396631E+02 1.643430 1.565804 -1.062181 2.396461 0.997736 3.229478 8.672397 0.524603 1.217674 -0.724378 -0.039851 0.008225 -0.013577 0.042896 -0.004406 0.005419 -0.001118 0.019490 -0.011845 -0.008721 -0.005621 0.014343 1.665417 2.009389 -0.126564 0.246429 1.452268 0.106225 1.534595 0.000000 14 H 4.468360 8.242583 3.134139 0.137491 1.127811 0.83626601E+01 0.83065030E+02 1.789052 1.689782 -1.333543 2.260650 0.995196 3.539500 9.987477 0.481597 1.280408 -0.708392 0.020164 -0.027793 -0.019742 0.039608 -0.007428 -0.008484 0.001554 -0.012351 -0.006792 -0.013406 0.000640 0.012766 1.825891 1.783996 -0.294148 -0.110330 1.914872 0.412267 1.778806 -0.000001 15 H 17.602186 10.839275 6.141902 0.141139 1.202555 0.91712582E+01 0.93591941E+02 1.907534 1.803244 -1.338954 2.266610 0.994267 3.597405 10.422500 0.451425 1.329571 -0.698985 0.008960 0.022881 0.035618 0.043272 0.006852 0.005937 0.011933 -0.011199 0.031961 -0.014180 -0.006704 0.020883 1.957938 1.803057 0.026363 0.279861 1.862610 0.314679 2.208147 -0.000001 16 H 17.432151 13.894153 4.854265 0.142968 1.014898 0.73051152E+01 0.70146511E+02 1.667494 1.578990 -1.171765 2.342131 0.996868 3.395182 9.418444 0.498384 1.279861 -0.708493 -0.013724 -0.031003 0.026947 0.043309 0.008539 0.000279 -0.010253 -0.009745 0.020394 -0.014839 -0.001028 0.015867 1.701839 1.519961 0.114525 -0.227068 1.989139 -0.384819 1.596415 -0.000002 17 H 6.999914 4.184024 3.430422 0.137191 1.042691 0.75504810E+01 0.72396622E+02 1.643430 1.565803 -1.062181 2.396461 0.997736 3.229478 8.672395 0.524604 1.217674 -0.724378 0.002379 0.040622 0.013577 0.042897 0.001062 0.000324 0.005523 -0.021284 -0.011845 -0.008721 -0.005621 0.014343 1.665417 1.426320 0.029823 0.166438 2.035335 0.210498 1.534594 0.000000 18 H 11.352483 13.523601 3.886782 0.137491 1.127811 0.83626668E+01 0.83065113E+02 1.789053 1.689783 -1.333544 2.260650 0.995196 3.539500 9.987478 0.481597 1.280408 -0.708392 0.021620 -0.026676 0.019742 0.039608 -0.009521 -0.000697 -0.008597 0.003259 -0.006792 -0.013406 0.000640 0.012766 1.825892 1.758889 -0.287414 0.369612 1.939981 -0.213365 1.778806 -0.000000 19 H 5.442009 1.510837 0.879019 0.141139 1.202556 0.91712697E+01 0.93592087E+02 1.907535 1.803245 -1.338954 2.266610 0.994267 3.597406 10.422504 0.451424 1.329571 -0.698985 -0.024421 -0.002726 -0.035618 0.043272 0.003130 0.013063 0.002643 0.016553 0.031961 -0.014180 -0.006704 0.020883 1.957939 1.871807 0.007923 0.376436 1.793862 0.188787 2.208148 -0.000001 20 H 2.535469 2.466459 2.166656 0.142968 1.014898 0.73051200E+01 0.70146564E+02 1.667494 1.578990 -1.171765 2.342131 0.996868 3.395183 9.418445 0.498385 1.279860 -0.708493 0.033500 0.005224 -0.026947 0.043309 0.004955 -0.009831 0.002926 0.016983 0.020394 -0.014839 -0.001028 0.015867 1.701838 2.014963 -0.018243 -0.430506 1.494137 -0.119625 1.596415 -0.000002 21 H 10.742954 13.852869 10.531382 0.124407 1.168464 0.89017951E+01 0.89118986E+02 1.783576 1.708155 -1.149738 2.340781 0.996396 3.463122 9.565360 0.497743 1.229160 -0.721229 0.024341 -0.031731 -0.000000 0.039992 -0.005764 0.000468 0.000359 -0.003092 -0.033802 -0.011299 -0.000303 0.011602 1.792362 1.820693 -0.319333 -0.155779 1.991992 -0.119502 1.564400 -0.000001 22 H 12.945649 4.319372 3.510461 0.124407 1.168464 0.89017937E+01 0.89118970E+02 1.783575 1.708155 -1.149738 2.340781 0.996396 3.463122 9.565360 0.497743 1.229160 -0.721229 -0.024342 0.031731 0.000000 0.039992 -0.005764 0.000468 0.000359 -0.003092 -0.033802 -0.011299 -0.000303 0.011602 1.792362 1.820693 -0.319333 -0.155779 1.991992 -0.119502 1.564400 -0.000001 23 C 8.575065 6.597113 8.291708 0.591180 24.324469 0.26010310E+03 0.54394999E+04 7.783691 5.733797 -0.067661 2.026155 0.999564 22.715514 63.920198 0.617906 0.473991 -1.018658 0.013439 -0.028379 -0.005770 0.031926 0.084917 0.014335 -0.081392 -0.044319 -0.035092 -0.121184 0.000422 0.120763 9.397002 9.629302 -3.987286 -0.580342 10.087047 3.567984 8.474659 -0.000001 24 C 7.715075 7.575252 9.059797 0.005327 37.403136 0.41352101E+03 0.95287170E+04 9.712659 6.768776 0.158646 2.074989 0.999241 26.281596 72.978710 0.639757 0.415484 -1.072871 -0.021264 0.021942 0.015344 0.034191 0.004813 0.021658 -0.010161 0.005581 0.019553 -0.024686 -0.001001 0.025687 12.197187 12.351723 -3.933007 -0.181054 12.806230 6.068474 11.433607 -0.000003 25 C 8.197569 8.277586 10.169103 -0.096156 33.732782 0.41526925E+03 0.96577184E+04 9.141847 6.857041 -0.029631 1.970523 0.999421 28.749076 82.369765 0.620278 0.424595 -1.058381 -0.014790 -0.001109 -0.004431 0.015479 0.005553 0.000761 -0.046554 0.003773 -0.030002 -0.050766 0.006826 0.043940 10.856443 8.943794 -1.244133 0.874943 11.288822 6.460347 12.336714 -0.000003 26 C 7.386689 9.169349 10.857153 -0.021151 37.514016 0.40778632E+03 0.93233095E+04 9.584788 6.599579 0.174980 2.069584 0.999314 26.282013 71.672420 0.668864 0.400526 -1.087455 -0.022382 -0.018511 -0.039807 0.049276 -0.013142 -0.006294 -0.008831 0.011559 -0.040006 -0.021712 0.000681 0.021031 12.348640 10.755554 0.400507 3.638957 11.303438 7.338631 14.986928 -0.000002 27 C 19.780037 9.345678 10.451344 -0.133439 34.266664 0.43097690E+03 0.10152920E+05 9.264807 7.010316 -0.064748 1.951398 0.999438 29.683689 86.607888 0.608018 0.427615 -1.052717 0.023238 0.003199 0.000419 0.023461 0.007977 -0.038619 -0.044851 -0.092617 0.007089 -0.070704 -0.008988 0.079692 10.758152 11.494030 0.476806 4.138969 8.846530 4.524714 11.933897 -0.000003 28 C 19.320866 8.642313 9.361697 0.080886 35.852634 0.41742635E+03 0.96875472E+04 9.571835 6.926485 -0.116480 1.979630 0.999484 26.470052 74.925705 0.612343 0.431000 -1.058010 -0.001925 0.005722 0.001299 0.006175 -0.007755 0.008584 -0.003253 0.027864 -0.039757 -0.015591 -0.009172 0.024764 11.435899 13.967930 -1.415291 3.442924 9.205533 3.675485 11.134233 -0.000002 29 C 6.418387 7.774754 8.648371 -0.123356 33.911241 0.45401277E+03 0.10891841E+05 9.373497 7.321385 -0.347520 1.864728 0.998786 30.352846 90.889334 0.576664 0.442741 -1.038233 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10.175427 2.384185 9.192315 -0.000003 103 O 6.922703 13.548285 2.846282 -0.335269 25.088834 0.33754141E+03 0.71975320E+04 6.724239 5.646351 0.920102 2.398490 0.998983 23.973648 58.671109 0.810979 0.354193 -1.146868 -0.040588 -0.010366 0.025561 0.049074 0.061313 -0.038075 0.054281 0.211711 0.193274 -0.171158 0.063163 0.107995 7.391569 11.394963 0.019076 -3.474798 4.975645 -0.256591 5.804098 -0.000007 104 O 4.812292 3.779960 0.206415 -0.620045 34.131526 0.52286005E+03 0.12493617E+05 8.344748 7.066918 0.577379 2.217181 0.998225 28.425486 74.718922 0.715645 0.358184 -1.138585 0.001618 -0.104935 0.029215 0.108938 0.040896 0.009034 0.038019 0.119209 0.096380 -0.097270 0.027896 0.069375 9.340677 9.159241 -1.681351 3.622497 7.668277 -0.332336 11.194512 -0.000003 105 O 5.304717 5.261537 1.755230 -0.661859 34.043084 0.51643965E+03 0.12290229E+05 8.231807 6.940732 0.600399 2.205600 0.998920 29.035968 75.928220 0.735772 0.349802 -1.146456 0.031706 -0.056012 0.102817 0.121301 0.009000 -0.047240 0.064820 -0.001589 -0.122718 -0.098900 0.028616 0.070284 9.172209 7.196497 -2.343103 0.857358 13.720352 1.093579 6.599777 -0.000002 106 O 8.574775 3.808950 5.307817 -0.634010 34.482160 0.52995035E+03 0.12691862E+05 8.375960 7.098750 0.368748 2.151791 0.997935 28.361143 74.368442 0.717226 0.356582 -1.141108 -0.071001 -0.020873 -0.047170 0.087760 -0.006997 -0.077726 0.016920 0.003842 -0.106126 -0.091233 0.012812 0.078422 9.324670 7.240640 1.447496 2.182671 10.959010 3.712048 9.774359 -0.000001 107 O 12.466880 14.864171 5.629375 -0.730532 45.345400 0.72551576E+03 0.18823687E+05 10.144418 8.402753 0.149586 2.039680 0.998127 31.146333 85.433277 0.646875 0.364945 -1.132779 -0.051788 0.052318 -0.091919 0.117764 -0.035596 -0.089555 -0.026572 0.065670 -0.016405 -0.102527 -0.005392 0.107920 11.614219 12.432721 -3.755312 5.104166 9.894281 -3.046533 12.515655 -0.000002 108 O 9.348170 12.362384 0.862169 -0.335484 23.855210 0.34258441E+03 0.73745268E+04 6.601273 5.776623 0.696469 2.322662 0.997578 24.420645 61.188265 0.778983 0.365268 -1.131542 0.028559 0.008540 0.048304 0.056761 0.007921 0.010504 0.026552 0.247929 0.285337 -0.174327 0.071746 0.102581 7.103396 5.688900 0.509464 1.371476 5.801000 2.247416 9.820288 -0.000004 109 O 10.371833 11.692723 2.613187 -0.357154 23.120720 0.33440600E+03 0.71417772E+04 6.370982 5.636272 0.840996 2.355906 0.999239 24.613078 61.053543 0.805068 0.356239 -1.140773 -0.012248 0.034935 -0.032473 0.049244 -0.072035 -0.035033 -0.132264 0.114487 -0.014923 -0.188922 0.073560 0.115362 6.622908 5.368988 -1.497436 0.931149 8.410554 -1.741414 6.089184 -0.000004 110 O 2.349721 4.739761 1.216024 -0.647540 40.691418 0.65299890E+03 0.16466030E+05 9.411082 7.964078 0.171019 2.080635 0.997239 29.186972 78.365088 0.666868 0.364242 -1.135802 -0.037237 -0.058021 0.043089 0.081300 0.009374 0.014865 0.091095 0.051529 0.036634 -0.103580 0.015237 0.088343 10.449238 13.220419 1.833696 -3.991069 8.601518 -2.500947 9.525776 -0.000002 111 O 14.013783 5.561377 1.561453 -0.710150 39.534164 0.61402818E+03 0.15287203E+05 9.228652 7.674965 0.297407 2.096313 0.998412 30.225974 81.336103 0.683865 0.359746 -1.136336 0.056274 -0.052736 0.074381 0.107147 -0.017332 0.048734 0.069173 -0.041134 0.060706 -0.090950 0.000906 0.090044 10.560965 8.302542 -2.953273 1.237157 14.188031 -4.590723 9.192321 -0.000003 112 O 5.592090 12.527533 4.174640 -0.335270 25.088812 0.33754100E+03 0.71975209E+04 6.724235 5.646347 0.920103 2.398491 0.998983 23.973645 58.671094 0.810980 0.354193 -1.146868 0.020527 0.036517 -0.025561 0.049074 0.106057 0.042565 -0.050837 -0.121928 0.193274 -0.171158 0.063163 0.107995 7.391563 5.415998 1.622721 -1.148008 10.954597 -3.289700 5.804095 -0.000008 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is -0.000281 The total net atomic charge of the unit cell is 0.000001 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= 205888 The rms potential error without charges in kcal/mol is= 9.32424 The rms potential error with partial charges in kcal/mol is= 2.88892 The RRMSE value at monopole order= 0.30983 The rms potential error with partial charges and cloud penetration in kcal/mol is= 2.87776 The RRMSE value at monopole order with cloud penetration is= 0.30863 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 1.12197 The RRMSE value at dipole order= 0.12033 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 1.10756 The RRMSE value at dipole order with cloud penetration= 0.11878 ****************************************************** 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.