66 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 9.532100 0.000000 0.000000 }, { -1.497918 9.413669 0.000000 }, { -0.772312 -0.904920 15.405131 }] Er -1.957366 8.632747 11.553848 2.236465 Er 9.219236 -0.123998 3.851283 2.236468 P 2.807542 -0.161774 9.951098 1.208371 P 4.243905 8.598203 10.079423 1.216570 P 7.476668 5.309051 13.156598 1.208371 P -0.948755 2.513952 13.028273 1.216570 P 4.454328 8.670523 5.454033 1.208371 P 3.017965 -0.089454 5.325708 1.216570 P -0.214798 3.199698 2.248533 1.208371 P 8.210625 5.994797 2.376858 1.216570 H 2.198904 7.146726 11.284258 0.383292 H 3.632089 0.759897 12.544398 0.175963 H 5.200844 0.449138 12.578289 0.170524 H 4.606382 1.445793 11.476823 0.168608 H 0.163327 4.761636 11.823438 0.383293 H 6.696021 4.349914 10.563298 0.175963 H 7.249441 2.849483 10.529407 0.170524 H 6.171752 3.279940 11.630874 0.168608 H 5.062966 1.362023 4.120873 0.383293 H 3.629781 7.748852 2.860733 0.175964 H 2.061026 8.059611 2.826842 0.170524 H 2.655488 7.062956 3.928308 0.168608 H 7.098543 3.747113 3.581693 0.383293 H 0.565849 4.158835 4.841833 0.175963 H 0.012429 5.659266 4.875724 0.170524 H 1.090118 5.228809 3.774257 0.168608 Ru 4.631646 0.690899 7.731835 0.981480 Ru 7.693549 4.278537 -0.029270 0.981482 Ru 2.630224 7.817850 7.673296 0.981496 Ru 0.340633 5.135132 0.029270 0.981476 C 4.230003 -0.494063 11.087073 -0.106227 C 4.433971 0.633963 11.995976 -0.460674 C 8.028360 3.956481 12.020624 -0.106227 C 6.946402 3.577784 11.111721 -0.460675 C 3.031867 9.002812 4.318058 -0.106227 C 2.827899 7.874786 3.409155 -0.460676 C -0.766490 4.552268 3.384507 -0.106226 C 0.315468 4.930965 4.293410 -0.460674 O 3.188110 1.046073 9.082865 -0.636572 O 1.129158 8.033241 9.028947 -0.711120 O 1.570705 0.064561 10.775889 -0.850835 O 5.970925 0.440070 9.223052 -0.678924 O 3.946025 7.386723 9.153729 -0.658707 O 5.381940 8.343217 11.011588 -0.833100 O 2.355169 7.778808 11.821898 -0.486888 O 6.343632 4.743405 14.024831 -0.636573 O -0.880278 5.678780 14.078749 -0.711115 O 7.058782 6.494954 12.331807 -0.850836 O 7.379410 2.090395 13.884645 -0.678925 O 0.200862 2.998508 13.953968 -0.658702 O -0.518101 1.430125 12.096109 -0.833101 O -0.436345 4.507984 11.285799 -0.486888 O 4.073760 7.462676 6.322266 -0.636573 O 6.132712 0.475508 6.376184 -0.711119 O 5.691165 8.444188 4.629242 -0.850836 O 1.290945 8.068679 6.182079 -0.678924 O 3.315845 1.122026 6.251402 -0.658707 O 1.879930 0.165532 4.393543 -0.833100 O 4.906701 0.729941 3.583233 -0.486888 O 0.918238 3.765344 1.380300 -0.636570 O 8.142148 2.829969 1.326382 -0.711120 O 0.203088 2.013795 3.073324 -0.850836 O -0.117540 6.418354 1.520486 -0.678920 O 7.061008 5.510241 1.451163 -0.658708 O 7.779971 7.078624 3.309022 -0.833101 O 7.698215 4.000765 4.119332 -0.486888 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 Er -1.957366 8.632747 11.553848 2.236465 68.695997 0.12506867E+04 0.33919574E+05 10.937099 9.272768 2.666400 2.676955 0.996791 61.991041 128.795205 0.875997 0.257811 -1.354435 -0.011764 0.010038 -0.000000 0.015465 -0.035611 0.018264 0.021400 0.011332 0.670023 -0.149851 -0.075611 0.225462 12.677619 14.798306 1.327789 -0.521693 15.220870 -0.611264 8.013681 -0.001232 2 Er 9.219236 -0.123998 3.851283 2.236468 68.695943 0.12506855E+04 0.33919534E+05 10.937093 9.272763 2.666403 2.676956 0.996791 61.991029 128.795159 0.875998 0.257811 -1.354435 0.011766 -0.010036 -0.000001 0.015465 -0.035611 0.018263 0.021399 0.011329 0.670010 -0.149848 -0.075609 0.225457 12.677610 14.798295 1.327788 -0.521693 15.220858 -0.611263 8.013677 -0.001233 3 P 2.807542 -0.161774 9.951098 1.208371 77.862637 0.14665926E+04 0.46148029E+05 14.553905 11.924511 0.036084 1.785472 0.999322 52.698255 168.261110 0.535377 0.363582 -1.114760 -0.186626 0.091280 -0.019587 0.208674 -0.026665 0.047290 0.055844 -0.254187 0.003039 -0.150022 0.001939 0.148083 16.837356 20.647485 -0.880591 -5.191105 10.989951 0.953149 18.874634 0.002817 4 P 4.243905 8.598203 10.079423 1.216570 75.755955 0.14359517E+04 0.44894649E+05 14.244812 11.783613 0.081768 1.802737 0.999198 52.004450 164.896632 0.540260 0.362617 -1.116777 0.171668 -0.064276 0.018498 0.184238 0.001816 -0.023613 -0.017537 -0.304323 0.061013 -0.165334 0.020778 0.144556 16.331553 18.879930 -1.446686 5.281947 11.485229 -0.697386 18.629501 0.002873 5 P 7.476668 5.309051 13.156598 1.208371 77.862642 0.14665924E+04 0.46148022E+05 14.553910 11.924513 0.036084 1.785472 0.999322 52.698254 168.261143 0.535376 0.363583 -1.114759 -0.119473 0.169962 0.019587 0.208674 0.014098 0.047718 0.055477 0.258188 0.003038 -0.150022 0.001939 0.148083 16.837366 11.501764 -2.335877 1.757068 20.135690 -4.976831 18.874643 0.002819 6 P -0.948755 2.513952 13.028273 1.216570 75.756135 0.14359555E+04 0.44894796E+05 14.244837 11.783631 0.081721 1.802723 0.999198 52.004499 164.896833 0.540260 0.362617 -1.116777 0.090453 -0.159434 -0.018498 0.184236 0.048954 -0.013610 -0.026076 0.288164 0.061012 -0.165333 0.020777 0.144556 16.331587 12.116879 -2.522857 -1.518757 18.248347 5.106748 18.629535 0.002872 7 P 4.454328 8.670523 5.454033 1.208371 77.862594 0.14665913E+04 0.46147980E+05 14.553905 11.924509 0.036084 1.785472 0.999322 52.698240 168.261090 0.535376 0.363583 -1.114759 0.186627 -0.091281 0.019588 0.208675 -0.026667 0.047290 0.055843 -0.254189 0.003040 -0.150024 0.001941 0.148083 16.837357 20.647483 -0.880589 -5.191109 10.989952 0.953145 18.874638 0.002818 8 P 3.017965 -0.089454 5.325708 1.216570 75.756015 0.14359533E+04 0.44894709E+05 14.244818 11.783619 0.081766 1.802736 0.999198 52.004467 164.896681 0.540260 0.362617 -1.116777 -0.171668 0.064274 -0.018498 0.184237 0.001817 -0.023613 -0.017538 -0.304319 0.061012 -0.165332 0.020777 0.144555 16.331560 18.879944 -1.446688 5.281952 11.485231 -0.697389 18.629507 0.002874 9 P -0.214798 3.199698 2.248533 1.208371 77.862660 0.14665929E+04 0.46148042E+05 14.553911 11.924514 0.036084 1.785472 0.999322 52.698259 168.261147 0.535377 0.363583 -1.114760 0.119473 -0.169963 -0.019588 0.208674 0.014098 0.047718 0.055478 0.258183 0.003042 -0.150021 0.001941 0.148080 16.837366 11.501765 -2.335880 1.757067 20.135694 -4.976831 18.874640 0.002820 10 P 8.210625 5.994797 2.376858 1.216570 75.756093 0.14359543E+04 0.44894754E+05 14.244832 11.783626 0.081723 1.802724 0.999198 52.004489 164.896808 0.540260 0.362617 -1.116777 -0.090453 0.159434 0.018497 0.184236 0.048952 -0.013610 -0.026076 0.288166 0.061011 -0.165333 0.020777 0.144556 16.331582 12.116876 -2.522852 -1.518756 18.248337 5.106748 18.629533 0.002875 11 H 2.198904 7.146726 11.284258 0.383292 0.512789 0.32530394E+01 0.25939076E+02 1.139101 1.120713 -1.198048 2.469363 0.999894 2.287818 6.101546 0.530530 1.447875 -0.675807 -0.004925 -0.032624 -0.016405 0.036847 0.010516 0.000866 0.003685 -0.040278 -0.010842 -0.020912 -0.004114 0.025026 1.141182 1.025377 0.114358 0.033276 1.329013 0.119975 1.069156 0.000254 12 H 3.632089 0.759897 12.544398 0.175963 0.936694 0.67434642E+01 0.62594858E+02 1.523653 1.471951 -0.775111 2.539820 0.999826 2.951048 7.691476 0.547666 1.204855 -0.729339 -0.017355 -0.002523 0.007359 0.019019 -0.001915 -0.002534 0.002884 0.001793 -0.005448 -0.004115 -0.000939 0.005055 1.539991 1.827279 -0.074888 -0.348317 1.285513 0.097469 1.507181 0.000091 13 H 5.200844 0.449138 12.578289 0.170524 1.019856 0.75769287E+01 0.73316281E+02 1.688835 1.619710 -0.895786 2.480001 0.998784 3.231953 8.956951 0.487513 1.298412 -0.706987 0.013045 -0.010146 0.010749 0.019715 -0.002365 0.005450 -0.000411 -0.004171 0.001883 -0.006861 0.001240 0.005621 1.718348 1.994221 -0.019307 0.463223 1.433027 -0.000487 1.727795 0.000017 14 H 4.606382 1.445793 11.476823 0.168608 0.965665 0.72570603E+01 0.69479303E+02 1.621313 1.578635 -1.052864 2.401194 0.997724 3.259363 8.989847 0.496795 1.287757 -0.708329 0.001251 0.015621 -0.014004 0.021016 -0.001381 -0.001169 -0.004223 -0.012875 -0.001611 -0.006825 -0.001862 0.008688 1.632838 1.432635 0.228421 -0.056950 1.951931 -0.262817 1.513948 0.000142 15 H 0.163327 4.761636 11.823438 0.383293 0.512789 0.32530372E+01 0.25939049E+02 1.139100 1.120712 -1.198052 2.469361 0.999894 2.287817 6.101539 0.530531 1.447873 -0.675807 0.031445 0.009991 0.016405 0.036847 0.016247 0.003503 0.001435 0.031761 -0.010842 -0.020912 -0.004114 0.025027 1.141181 1.286018 0.155832 0.113255 1.068369 0.051716 1.069154 0.000254 16 H 6.696021 4.349914 10.563298 0.175963 0.936699 0.67435186E+01 0.62595523E+02 1.523663 1.471960 -0.775116 2.539818 0.999826 2.951058 7.691525 0.547662 1.204860 -0.729338 -0.000235 0.017536 -0.007359 0.019019 -0.002099 0.003246 -0.002049 -0.000515 -0.005449 -0.004115 -0.000939 0.005054 1.540000 1.322143 -0.155269 0.150996 1.790667 -0.328676 1.507191 0.000091 17 H 7.249441 2.849483 10.529407 0.170524 1.019855 0.75769056E+01 0.73315941E+02 1.688827 1.619702 -0.895786 2.480001 0.998784 3.231944 8.956895 0.487517 1.298404 -0.706988 0.012070 -0.011288 -0.010749 0.019715 -0.001601 -0.001262 0.005317 0.005434 0.001885 -0.006861 0.001239 0.005622 1.718339 1.452872 -0.105445 -0.073273 1.974360 0.457387 1.727787 0.000016 18 H 6.171752 3.279940 11.630874 0.168608 0.965667 0.72570764E+01 0.69479493E+02 1.621314 1.578636 -1.052864 2.401194 0.997724 3.259366 8.989857 0.496795 1.287756 -0.708330 -0.015230 -0.003690 0.014004 0.021016 0.000685 -0.003987 -0.001818 0.013096 -0.001611 -0.006825 -0.001863 0.008688 1.632839 1.868210 0.297731 -0.250602 1.516359 -0.097543 1.513949 0.000142 19 H 5.062966 1.362023 4.120873 0.383293 0.512789 0.32530439E+01 0.25939121E+02 1.139102 1.120714 -1.198050 2.469362 0.999894 2.287819 6.101550 0.530530 1.447875 -0.675807 0.004925 0.032624 0.016405 0.036847 0.010516 0.000866 0.003685 -0.040278 -0.010842 -0.020912 -0.004114 0.025027 1.141182 1.025378 0.114358 0.033276 1.329013 0.119975 1.069156 0.000254 20 H 3.629781 7.748852 2.860733 0.175964 0.936687 0.67433972E+01 0.62594069E+02 1.523644 1.471943 -0.775104 2.539825 0.999826 2.951035 7.691427 0.547668 1.204854 -0.729340 0.017355 0.002523 -0.007360 0.019019 -0.001915 -0.002534 0.002884 0.001793 -0.005448 -0.004115 -0.000939 0.005055 1.539982 1.827267 -0.074887 -0.348314 1.285506 0.097468 1.507172 0.000092 21 H 2.061026 8.059611 2.826842 0.170524 1.019855 0.75769134E+01 0.73316047E+02 1.688829 1.619704 -0.895791 2.479999 0.998784 3.231947 8.956910 0.487516 1.298405 -0.706988 -0.013045 0.010146 -0.010749 0.019714 -0.002365 0.005450 -0.000411 -0.004172 0.001884 -0.006861 0.001239 0.005622 1.718341 1.994213 -0.019307 0.463220 1.433023 -0.000487 1.727789 0.000016 22 H 2.655488 7.062956 3.928308 0.168608 0.965665 0.72570560E+01 0.69479242E+02 1.621311 1.578633 -1.052861 2.401195 0.997724 3.259362 8.989839 0.496796 1.287755 -0.708330 -0.001251 -0.015621 0.014004 0.021016 -0.001381 -0.001169 -0.004223 -0.012875 -0.001611 -0.006825 -0.001862 0.008688 1.632836 1.432634 0.228420 -0.056949 1.951929 -0.262816 1.513947 0.000142 23 H 7.098543 3.747113 3.581693 0.383293 0.512788 0.32530331E+01 0.25939011E+02 1.139099 1.120712 -1.198049 2.469362 0.999894 2.287817 6.101540 0.530531 1.447873 -0.675807 -0.031445 -0.009991 -0.016405 0.036847 0.016247 0.003503 0.001434 0.031761 -0.010842 -0.020912 -0.004114 0.025026 1.141180 1.286018 0.155832 0.113255 1.068369 0.051716 1.069154 0.000255 24 H 0.565849 4.158835 4.841833 0.175963 0.936690 0.67434290E+01 0.62594421E+02 1.523646 1.471945 -0.775107 2.539822 0.999826 2.951040 7.691437 0.547669 1.204851 -0.729340 0.000235 -0.017536 0.007359 0.019019 -0.002099 0.003246 -0.002050 -0.000515 -0.005447 -0.004115 -0.000940 0.005054 1.539984 1.322130 -0.155266 0.150993 1.790647 -0.328670 1.507175 0.000091 25 H 0.012429 5.659266 4.875724 0.170524 1.019853 0.75768971E+01 0.73315873E+02 1.688829 1.619705 -0.895784 2.480002 0.998784 3.231944 8.956910 0.487515 1.298409 -0.706987 -0.012070 0.011289 0.010749 0.019715 -0.001601 -0.001262 0.005317 0.005433 0.001884 -0.006861 0.001239 0.005621 1.718342 1.452874 -0.105445 -0.073274 1.974362 0.457388 1.727790 0.000016 26 H 1.090118 5.228809 3.774257 0.168608 0.965667 0.72570810E+01 0.69479549E+02 1.621315 1.578637 -1.052865 2.401194 0.997724 3.259366 8.989858 0.496795 1.287756 -0.708329 0.015230 0.003690 -0.014004 0.021016 0.000685 -0.003987 -0.001818 0.013096 -0.001611 -0.006825 -0.001863 0.008688 1.632840 1.868211 0.297731 -0.250602 1.516359 -0.097542 1.513950 0.000142 27 Ru 4.631646 0.690899 7.731835 0.981480 123.210103 0.28179312E+04 0.96009661E+05 16.618092 14.335208 2.021698 2.312776 0.999082 78.495683 198.390410 0.657374 0.273469 -1.301575 0.103161 0.454601 0.013526 0.466355 -0.055897 0.010444 -0.002757 0.236685 -0.164633 -0.103444 -0.055420 0.158863 19.256381 17.106224 -0.975854 -0.155663 10.617212 0.005318 30.045708 1.381985 28 Ru 7.693549 4.278537 -0.029270 0.981482 123.209657 0.28179179E+04 0.96009010E+05 16.617951 14.335087 2.021746 2.312791 0.999082 78.496097 198.390700 0.657384 0.273466 -1.301580 -0.432742 -0.173315 -0.013526 0.466355 -0.089856 -0.004365 0.009883 -0.190268 -0.164659 -0.103421 -0.055428 0.158849 19.256215 11.080253 -1.934683 0.029714 16.642962 -0.152885 30.045430 1.381996 29 Ru 2.630224 7.817850 7.673296 0.981496 123.207858 0.28178658E+04 0.96006797E+05 16.617820 14.334977 2.021769 2.312799 0.999082 78.495332 198.388333 0.657384 0.273467 -1.301579 -0.103159 -0.454594 -0.013525 0.466348 -0.055899 0.010444 -0.002758 0.236702 -0.164618 -0.103455 -0.055414 0.158870 19.256061 17.105969 -0.975843 -0.155665 10.617041 0.005317 30.045173 1.382036 30 Ru 0.340633 5.135132 0.029270 0.981476 123.210759 0.28179504E+04 0.96010563E+05 16.618239 14.335332 2.021669 2.312766 0.999082 78.495418 198.390577 0.657366 0.273472 -1.301570 0.432734 0.173313 0.013525 0.466347 -0.089889 -0.004368 0.009882 -0.190341 -0.164570 -0.103485 -0.055399 0.158884 19.256558 11.080440 -1.934710 0.029716 16.643231 -0.152891 30.046004 1.381997 31 C 4.230003 -0.494063 11.087073 -0.106227 32.169310 0.55938074E+03 0.13858339E+05 8.711746 7.845759 -0.248808 1.908065 0.995734 29.371340 83.721833 0.599113 0.412661 -1.078011 -0.009777 -0.020552 0.253270 0.254291 0.031258 0.000955 -0.023942 -0.170650 -0.079244 -0.078201 -0.029952 0.108153 9.349026 9.466633 0.984743 0.258446 9.527086 1.073418 9.053358 -0.000670 32 C 4.433971 0.633963 11.995976 -0.460674 26.074738 0.42867118E+03 0.10076268E+05 7.504275 6.738311 0.028097 1.975432 0.997909 31.836350 92.521723 0.656027 0.397200 -1.073252 -0.017796 -0.076665 -0.035473 0.086328 -0.001085 0.004942 0.004903 -0.085750 -0.041038 -0.037129 -0.012968 0.050097 7.868388 7.653514 0.976005 0.721651 8.146030 1.803942 7.805620 0.001036 33 C 8.028360 3.956481 12.020624 -0.106227 32.169303 0.55938046E+03 0.13858330E+05 8.711745 7.845758 -0.248810 1.908064 0.995734 29.371336 83.721817 0.599113 0.412661 -1.078011 0.018761 0.012885 -0.253271 0.254291 0.056198 -0.023794 -0.002820 0.142816 -0.079242 -0.078201 -0.029952 0.108152 9.349026 9.219944 0.945481 1.019471 9.773775 0.423918 9.053358 -0.000672 34 C 6.946402 3.577784 11.111721 -0.460675 26.074782 0.42867207E+03 0.10076294E+05 7.504280 6.738316 0.028096 1.975432 0.997909 31.836370 92.521772 0.656027 0.397200 -1.073252 0.072916 0.029622 0.035473 0.086328 0.012276 0.004063 0.005652 0.082188 -0.041039 -0.037129 -0.012968 0.050097 7.868394 7.830934 1.004235 1.668130 7.968615 0.996158 7.805631 0.001035 35 C 3.031867 9.002812 4.318058 -0.106227 32.169302 0.55938058E+03 0.13858333E+05 8.711744 7.845758 -0.248810 1.908065 0.995734 29.371334 83.721805 0.599113 0.412661 -1.078011 0.009777 0.020552 -0.253271 0.254292 0.031258 0.000955 -0.023941 -0.170649 -0.079243 -0.078201 -0.029952 0.108153 9.349023 9.466633 0.984743 0.258446 9.527083 1.073412 9.053353 -0.000668 36 C 2.827899 7.874786 3.409155 -0.460676 26.074738 0.42867127E+03 0.10076269E+05 7.504272 6.738310 0.028103 1.975434 0.997909 31.836339 92.521628 0.656027 0.397200 -1.073252 0.017796 0.076665 0.035472 0.086328 -0.001085 0.004942 0.004902 -0.085750 -0.041037 -0.037129 -0.012968 0.050097 7.868384 7.653506 0.976006 0.721653 8.146029 1.803941 7.805617 0.001032 37 C -0.766490 4.552268 3.384507 -0.106226 32.169298 0.55938034E+03 0.13858326E+05 8.711744 7.845757 -0.248809 1.908065 0.995734 29.371330 83.721795 0.599113 0.412661 -1.078011 -0.018760 -0.012885 0.253271 0.254291 0.056198 -0.023794 -0.002819 0.142816 -0.079243 -0.078200 -0.029952 0.108152 9.349024 9.219941 0.945484 1.019468 9.773776 0.423919 9.053355 -0.000666 38 C 0.315468 4.930965 4.293410 -0.460674 26.074744 0.42867128E+03 0.10076269E+05 7.504271 6.738308 0.028099 1.975433 0.997909 31.836321 92.521557 0.656028 0.397199 -1.073252 -0.072916 -0.029622 -0.035473 0.086328 0.012276 0.004064 0.005650 0.082186 -0.041035 -0.037128 -0.012967 0.050096 7.868383 7.830928 1.004238 1.668125 7.968601 0.996165 7.805620 0.001033 39 O 3.188110 1.046073 9.082865 -0.636572 31.212592 0.56558196E+03 0.13762297E+05 7.833520 7.352926 0.223939 2.102622 0.999208 28.515257 75.278773 0.702190 0.358473 -1.140021 -0.029876 0.072602 -0.028884 0.083654 0.011634 -0.060548 -0.007915 0.064021 0.083231 -0.048269 -0.036845 0.085115 8.202575 7.412841 0.316145 -2.354144 7.225546 -1.432669 9.969337 0.031313 40 O 1.129158 8.033241 9.028947 -0.711120 39.706004 0.76466368E+03 0.20165388E+05 9.419886 8.712048 -0.148213 1.941807 0.998896 31.661551 88.465582 0.623977 0.372221 -1.123646 -0.040618 -0.052470 -0.065766 0.093425 -0.034663 -0.005706 0.046609 -0.051923 0.067188 -0.058676 -0.013958 0.072634 9.988057 8.797761 0.248103 -2.116727 8.451615 2.712240 12.714796 0.028419 41 O 1.570705 0.064561 10.775889 -0.850835 58.165417 0.85626579E+03 0.23093327E+05 12.036379 9.105625 0.028759 1.994343 0.998094 32.661180 90.539719 0.625440 0.363113 -1.137266 0.076352 0.158051 -0.012702 0.175986 -0.023197 -0.004689 0.035522 -0.079121 -0.010167 -0.044984 -0.020843 0.065827 14.976298 23.688681 -2.102386 -9.393892 8.167901 1.540988 13.072312 -0.002986 42 O 5.970925 0.440070 9.223052 -0.678924 37.623058 0.71585555E+03 0.18519138E+05 9.025250 8.392402 -0.024843 2.001221 0.998566 30.354030 83.259805 0.641700 0.368959 -1.129184 0.029789 0.063875 -0.038895 0.080500 -0.023421 0.012081 -0.042016 -0.046420 0.138816 -0.056448 -0.018835 0.075284 9.574713 8.066199 0.510005 1.985448 8.441114 -1.981489 12.216826 0.026936 43 O 3.946025 7.386723 9.153729 -0.658707 33.575987 0.61417526E+03 0.15259051E+05 8.252918 7.675655 0.170820 2.072238 0.999126 29.346494 78.337092 0.685332 0.359724 -1.138790 0.030612 -0.078445 -0.034187 0.090881 0.008058 0.055715 0.014573 0.019054 0.129721 -0.046685 -0.033578 0.080263 8.698897 7.317806 -0.019992 2.412602 7.883270 1.518457 10.895615 0.029226 44 O 5.381940 8.343217 11.011588 -0.833100 55.208828 0.82494993E+03 0.22037105E+05 11.617475 8.951907 0.019948 2.006390 0.997243 31.924645 88.006055 0.629426 0.364280 -1.136631 -0.117143 -0.085518 0.043536 0.151431 -0.003489 0.000845 -0.026072 -0.120240 0.027500 -0.064805 -0.002531 0.067336 14.187620 20.635691 -2.901563 8.752005 8.821215 -1.978546 13.105956 -0.002803 45 O 2.355169 7.778808 11.821898 -0.486888 21.761393 0.35550336E+03 0.77644074E+04 6.124910 5.773981 0.201000 2.144140 0.997804 25.614455 65.764189 0.797449 0.351672 -1.136345 0.068764 0.124937 -0.058874 0.154285 0.087587 0.002750 0.005870 -0.314331 -0.157518 -0.153685 -0.052649 0.206334 6.267323 5.054492 1.481625 -0.421994 8.118168 -1.084390 5.629309 0.001930 46 O 6.343632 4.743405 14.024831 -0.636573 31.212788 0.56558649E+03 0.13762435E+05 7.833554 7.352957 0.223950 2.102624 0.999208 28.515350 75.279112 0.702188 0.358473 -1.140021 -0.076396 0.018095 0.028884 0.083655 0.001125 0.001700 -0.061042 -0.068076 0.083230 -0.048267 -0.036849 0.085116 8.202612 7.132072 0.271463 -1.044931 7.506377 -2.550048 9.969386 0.031318 47 O -0.880278 5.678780 14.078749 -0.711115 39.705683 0.76465583E+03 0.20165129E+05 9.419837 8.712004 -0.148222 1.941807 0.998896 31.661394 88.465026 0.623979 0.372221 -1.123646 0.045435 0.048358 0.065769 0.093425 -0.024895 0.046927 0.001693 0.070874 0.067193 -0.058679 -0.013955 0.072634 9.988004 8.383118 0.182134 3.011157 8.866168 -1.664200 12.714724 0.028417 48 O 7.058782 6.494954 12.331807 -0.850836 58.165555 0.85626802E+03 0.23093404E+05 12.036404 9.105642 0.028759 1.994343 0.998094 32.661191 90.539808 0.625439 0.363114 -1.137265 -0.144088 -0.100241 0.012701 0.175985 -0.009772 0.035817 0.000950 0.089612 -0.010167 -0.044983 -0.020843 0.065826 14.976333 9.203745 -4.407267 2.998050 22.652914 -9.035046 13.072340 -0.002986 49 O 7.379410 2.090395 13.884645 -0.678925 37.623316 0.71586172E+03 0.18519338E+05 9.025290 8.392437 -0.024834 2.001222 0.998566 30.354142 83.260206 0.641699 0.368959 -1.129184 -0.058401 -0.039456 0.038894 0.080500 -0.015058 -0.043393 0.005331 0.058667 0.138816 -0.056447 -0.018836 0.075284 9.574758 8.273582 0.543001 -2.268880 8.233798 1.649418 12.216895 0.026940 50 O 0.200862 2.998508 13.953968 -0.658702 33.575474 0.61416328E+03 0.15258673E+05 8.252818 7.675567 0.170809 2.072236 0.999126 29.346304 78.336291 0.685338 0.359723 -1.138792 0.082281 -0.017905 0.034189 0.090882 0.004702 0.005641 0.057311 -0.023117 0.129717 -0.046681 -0.033580 0.080261 8.698789 7.875418 0.068754 1.120452 7.325477 2.621202 10.895471 0.029223 51 O -0.518101 1.430125 12.096109 -0.833101 55.208909 0.82495111E+03 0.22037145E+05 11.617485 8.951912 0.019948 2.006389 0.997243 31.924675 88.006155 0.629425 0.364279 -1.136631 0.066048 0.129127 -0.043536 0.151431 0.015344 -0.025882 -0.003262 0.116468 0.027501 -0.064805 -0.002531 0.067336 14.187635 10.013577 -4.591785 -3.329301 19.443368 8.332357 13.105959 -0.002802 52 O -0.436345 4.507984 11.285799 -0.486888 21.761322 0.35550182E+03 0.77643640E+04 6.124890 5.773963 0.201000 2.144140 0.997804 25.614447 65.764093 0.797452 0.351672 -1.136345 -0.112580 -0.087543 0.058874 0.154286 0.132043 0.005365 0.003639 0.244433 -0.157514 -0.153685 -0.052648 0.206333 6.267302 7.582617 1.883901 -1.004596 5.590000 -0.587152 5.629288 0.001929 53 O 4.073760 7.462676 6.322266 -0.636573 31.212864 0.56558824E+03 0.13762492E+05 7.833583 7.352982 0.223927 2.102618 0.999208 28.515324 75.279152 0.702185 0.358474 -1.140019 0.029879 -0.072602 0.028883 0.083654 0.011634 -0.060549 -0.007913 0.064022 0.083232 -0.048270 -0.036846 0.085115 8.202644 7.412904 0.316147 -2.354173 7.225599 -1.432681 9.969429 0.031318 54 O 6.132712 0.475508 6.376184 -0.711119 39.705736 0.76465707E+03 0.20165165E+05 9.419828 8.711997 -0.148199 1.941812 0.998896 31.661484 88.465208 0.623981 0.372220 -1.123647 0.040616 0.052471 0.065768 0.093426 -0.034664 -0.005705 0.046610 -0.051924 0.067188 -0.058677 -0.013958 0.072635 9.987993 8.797700 0.248101 -2.116707 8.451570 2.712223 12.714708 0.028413 55 O 5.691165 8.444188 4.629242 -0.850836 58.165487 0.85626680E+03 0.23093362E+05 12.036391 9.105633 0.028761 1.994344 0.998094 32.661186 90.539763 0.625440 0.363114 -1.137266 -0.076352 -0.158051 0.012702 0.175986 -0.023197 -0.004690 0.035521 -0.079121 -0.010165 -0.044984 -0.020842 0.065826 14.976316 23.688708 -2.102385 -9.393909 8.167907 1.540987 13.072331 -0.002987 56 O 1.290945 8.068679 6.182079 -0.678924 37.623221 0.71585959E+03 0.18519272E+05 9.025287 8.392435 -0.024852 2.001218 0.998566 30.354071 83.260034 0.641698 0.368960 -1.129183 -0.029791 -0.063874 0.038894 0.080499 -0.023421 0.012082 -0.042015 -0.046418 0.138817 -0.056447 -0.018836 0.075283 9.574754 8.066237 0.510008 1.985463 8.441142 -1.981496 12.216884 0.026940 57 O 3.315845 1.122026 6.251402 -0.658707 33.575718 0.61416897E+03 0.15258849E+05 8.252853 7.675599 0.170834 2.072242 0.999126 29.346444 78.336747 0.685337 0.359723 -1.138792 -0.030610 0.078445 0.034189 0.090882 0.008058 0.055714 0.014576 0.019054 0.129718 -0.046684 -0.033579 0.080262 8.698827 7.317749 -0.019989 2.412575 7.883212 1.518446 10.895519 0.029221 58 O 1.879930 0.165532 4.393543 -0.833100 55.208808 0.82494969E+03 0.22037096E+05 11.617470 8.951904 0.019945 2.006389 0.997243 31.924653 88.006063 0.629426 0.364279 -1.136631 0.117142 0.085519 -0.043535 0.151430 -0.003489 0.000845 -0.026073 -0.120239 0.027501 -0.064804 -0.002531 0.067336 14.187612 20.635678 -2.901563 8.751998 8.821211 -1.978547 13.105947 -0.002804 59 O 4.906701 0.729941 3.583233 -0.486888 21.761392 0.35550329E+03 0.77644054E+04 6.124910 5.773981 0.200996 2.144139 0.997804 25.614457 65.764194 0.797450 0.351672 -1.136345 -0.068764 -0.124938 0.058874 0.154286 0.087588 0.002750 0.005871 -0.314330 -0.157515 -0.153685 -0.052648 0.206333 6.267323 5.054491 1.481625 -0.421994 8.118167 -1.084390 5.629309 0.001931 60 O 0.918238 3.765344 1.380300 -0.636570 31.212465 0.56557919E+03 0.13762214E+05 7.833505 7.352914 0.223920 2.102618 0.999208 28.515165 75.278511 0.702190 0.358473 -1.140020 0.076394 -0.018099 -0.028885 0.083654 0.001123 0.001696 -0.061037 -0.068087 0.083232 -0.048271 -0.036842 0.085113 8.202559 7.132032 0.271463 -1.044925 7.506330 -2.550025 9.969315 0.031315 61 O 8.142148 2.829969 1.326382 -0.711120 39.706073 0.76466521E+03 0.20165436E+05 9.419886 8.712048 -0.148193 1.941812 0.998896 31.661612 88.465731 0.623978 0.372221 -1.123647 -0.045437 -0.048357 -0.065768 0.093426 -0.024892 0.046928 0.001688 0.070879 0.067186 -0.058675 -0.013960 0.072635 9.988057 8.383155 0.182133 3.011173 8.866220 -1.664215 12.714796 0.028418 62 O 0.203088 2.013795 3.073324 -0.850836 58.165506 0.85626737E+03 0.23093380E+05 12.036391 9.105634 0.028758 1.994342 0.998094 32.661201 90.539798 0.625440 0.363113 -1.137266 0.144088 0.100240 -0.012702 0.175985 -0.009773 0.035818 0.000950 0.089612 -0.010164 -0.044983 -0.020843 0.065826 14.976315 9.203739 -4.407265 2.998049 22.652882 -9.035032 13.072325 -0.002989 63 O -0.117540 6.418354 1.520486 -0.678920 37.622976 0.71585369E+03 0.18519081E+05 9.025249 8.392400 -0.024865 2.001216 0.998566 30.353947 83.259609 0.641699 0.368960 -1.129183 0.058398 0.039457 -0.038895 0.080498 -0.015061 -0.043392 0.005327 0.058662 0.138818 -0.056448 -0.018835 0.075283 9.574713 8.273551 0.542999 -2.268871 8.233756 1.649405 12.216832 0.026936 64 O 7.061008 5.510241 1.451163 -0.658708 33.575915 0.61417337E+03 0.15258987E+05 8.252885 7.675626 0.170841 2.072243 0.999126 29.346539 78.337080 0.685336 0.359723 -1.138792 -0.082282 0.017902 -0.034188 0.090883 0.004704 0.005638 0.057316 -0.023108 0.129715 -0.046689 -0.033574 0.080263 8.698861 7.875478 0.068752 1.120459 7.325536 2.621231 10.895570 0.029225 65 O 7.779971 7.078624 3.309022 -0.833101 55.208916 0.82495113E+03 0.22037146E+05 11.617489 8.951915 0.019950 2.006390 0.997243 31.924664 88.006136 0.629425 0.364280 -1.136631 -0.066048 -0.129127 0.043536 0.151431 0.015344 -0.025880 -0.003261 0.116468 0.027501 -0.064805 -0.002530 0.067335 14.187640 10.013577 -4.591782 -3.329301 19.443375 8.332365 13.105970 -0.002802 66 O 7.698215 4.000765 4.119332 -0.486888 21.761344 0.35550233E+03 0.77643787E+04 6.124898 5.773970 0.200996 2.144139 0.997804 25.614445 65.764121 0.797451 0.351672 -1.136345 0.112579 0.087543 -0.058874 0.154285 0.132043 0.005365 0.003639 0.244433 -0.157517 -0.153684 -0.052649 0.206333 6.267310 7.582624 1.883903 -1.004600 5.590009 -0.587155 5.629297 0.001930 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 5.999929 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= 57346 The rms potential error without charges in kcal/mol is= 7.92795 The rms potential error with partial charges in kcal/mol is= 3.18147 The RRMSE value at monopole order= 0.40130 The rms potential error with partial charges and cloud penetration in kcal/mol is= 3.19257 The RRMSE value at monopole order with cloud penetration is= 0.40270 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.68495 The RRMSE value at dipole order= 0.08640 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.68766 The RRMSE value at dipole order with cloud penetration= 0.08674 ****************************************************** 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.