64 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 7.235100 0.000000 0.000000 }, { -1.846005 10.031462 0.000000 }, { 0.000000 0.000000 13.055000 }] Sm 0.663083 2.830477 11.827177 2.157784 Sm 5.649015 2.185254 5.299677 2.157783 Sm 4.726012 7.200985 1.227823 2.157784 Sm -0.259920 7.846208 7.755323 2.157784 P 5.576094 0.696284 0.641000 1.392729 P 0.736004 4.319447 7.168501 1.392729 P -0.186999 9.335178 12.413999 1.392729 P 4.653091 5.712015 5.886499 1.392729 H 3.946873 1.866855 0.575725 0.439608 H 6.266165 -0.007022 3.395605 0.407538 H 0.257476 0.853677 1.967388 0.150284 H 2.365225 3.148876 7.103225 0.439609 H 0.045932 5.022753 9.923106 0.407538 H 6.054621 4.162054 8.494888 0.150284 H 1.442222 8.164607 12.479274 0.439609 H 0.968935 0.007022 9.659394 0.407538 H 5.131619 9.177785 11.087611 0.150284 H 3.023870 6.882586 5.951774 0.439608 H 5.343163 5.008709 3.131895 0.407538 H -0.665526 5.869408 4.560111 0.150284 C 6.598305 1.246911 2.049635 -0.248989 C -0.506544 2.752633 2.138409 0.682974 C 2.254599 5.566458 12.739069 0.519681 C -0.286208 3.768820 8.577135 -0.248989 C -0.416459 2.263098 8.665909 0.682974 C 2.211493 9.480735 6.211569 0.519681 C -1.209210 8.784551 11.005365 -0.248989 C -1.339461 7.278829 10.916591 0.682974 C 3.134496 4.465004 0.315931 0.519681 C 5.675303 6.262642 4.477865 -0.248989 C -1.429546 7.768364 4.389091 0.682974 C 3.177602 0.550727 6.843431 0.519681 O 4.142986 1.221832 1.043094 -0.665449 O 6.063533 1.322147 12.423138 -0.869519 O 3.701755 9.233961 0.701053 -0.850284 O 5.974346 0.741325 3.231112 -0.599400 O -0.027614 3.346496 1.141007 -0.665705 O 6.342642 3.316401 3.198475 -0.638440 O 1.236174 5.199307 12.116346 -0.615893 O 2.621736 6.748164 12.930977 -0.596919 O 2.169111 3.793899 7.570594 -0.665449 O 0.248564 3.693584 5.895638 -0.869519 O 0.764338 5.813232 7.228553 -0.850284 O 0.337752 4.274406 9.758613 -0.599401 O 6.339711 1.669235 7.668507 -0.665705 O -0.030544 1.699330 9.725975 -0.638440 O 3.229918 9.847886 5.588845 -0.615893 O 1.844357 8.299029 6.403477 -0.596919 O 1.246109 8.809630 12.011906 -0.665449 O -0.674438 8.709315 0.631862 -0.869519 O 1.687340 0.797501 12.353946 -0.850284 O -0.585251 9.290137 9.823887 -0.599401 O 5.416709 6.684966 11.913993 -0.665705 O -0.953547 6.715061 9.856525 -0.638440 O 4.152921 4.832155 0.938655 -0.615893 O 2.767359 3.283298 0.124022 -0.596919 O 3.219984 6.237563 5.484405 -0.665449 O 5.140531 6.337878 7.159362 -0.869519 O 4.624757 4.218230 5.826446 -0.850284 O 5.051343 5.757056 3.296387 -0.599401 O -0.950616 8.362227 5.386493 -0.665705 O 5.419639 8.332132 3.329025 -0.638440 O 2.159177 0.183576 7.466154 -0.615893 O 3.544738 1.732433 6.651522 -0.596919 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 Sm 0.663083 2.830477 11.827177 2.157784 98.283930 0.22179715E+04 0.69366586E+05 13.362103 12.159292 3.951808 2.940792 0.995990 75.212998 167.416970 0.783465 0.249972 -1.365903 -0.010786 -0.050993 0.033716 0.062076 -0.109529 -0.092699 0.018242 0.183271 -0.272598 -0.132015 -0.083796 0.215811 14.276455 11.302369 1.877585 0.876757 15.502583 -0.794364 16.024413 0.000010 2 Sm 5.649015 2.185254 5.299677 2.157783 98.283921 0.22179716E+04 0.69366591E+05 13.362103 12.159293 3.951808 2.940791 0.995990 75.212999 167.416975 0.783465 0.249972 -1.365903 0.010786 0.050993 0.033716 0.062076 -0.109529 0.092699 -0.018242 0.183272 -0.272598 -0.132015 -0.083796 0.215811 14.276453 11.302369 1.877585 -0.876754 15.502578 0.794363 16.024413 0.000010 3 Sm 4.726012 7.200985 1.227823 2.157784 98.283910 0.22179711E+04 0.69366573E+05 13.362101 12.159291 3.951809 2.940792 0.995990 75.212996 167.416960 0.783465 0.249972 -1.365903 0.010786 0.050993 -0.033716 0.062076 -0.109529 -0.092699 0.018242 0.183272 -0.272598 -0.132015 -0.083796 0.215811 14.276452 11.302366 1.877584 0.876757 15.502579 -0.794366 16.024412 0.000010 4 Sm -0.259920 7.846208 7.755323 2.157784 98.283907 0.22179712E+04 0.69366575E+05 13.362101 12.159291 3.951809 2.940792 0.995990 75.212997 167.416963 0.783465 0.249972 -1.365903 -0.010786 -0.050993 -0.033716 0.062076 -0.109529 0.092699 -0.018242 0.183271 -0.272598 -0.132015 -0.083796 0.215811 14.276452 11.302365 1.877584 -0.876755 15.502575 0.794366 16.024415 0.000010 5 P 5.576094 0.696284 0.641000 1.392729 61.256813 0.11635395E+04 0.34549208E+05 12.739245 10.993092 0.134610 1.857005 0.999225 46.937961 145.525779 0.529614 0.389484 -1.095883 -0.111209 -0.084464 -0.088678 0.165424 -0.010778 -0.038114 0.002618 0.081622 0.145154 -0.066457 -0.007815 0.074273 13.725423 12.972126 -0.441722 -0.661296 14.832509 0.265988 13.371636 0.000008 6 P 0.736004 4.319447 7.168501 1.392729 61.256827 0.11635398E+04 0.34549217E+05 12.739247 10.993093 0.134610 1.857005 0.999225 46.937965 145.525794 0.529614 0.389484 -1.095883 0.111209 0.084463 -0.088678 0.165425 -0.010778 0.038114 -0.002618 0.081622 0.145154 -0.066457 -0.007815 0.074272 13.725426 12.972137 -0.441726 0.661292 14.832509 -0.265996 13.371632 0.000008 7 P -0.186999 9.335178 12.413999 1.392729 61.256824 0.11635397E+04 0.34549216E+05 12.739247 10.993093 0.134610 1.857005 0.999225 46.937961 145.525782 0.529614 0.389484 -1.095883 0.111209 0.084464 0.088678 0.165425 -0.010777 -0.038114 0.002618 0.081622 0.145154 -0.066457 -0.007815 0.074273 13.725426 12.972130 -0.441724 -0.661289 14.832510 0.265991 13.371638 0.000008 8 P 4.653091 5.712015 5.886499 1.392729 61.256828 0.11635398E+04 0.34549219E+05 12.739247 10.993094 0.134610 1.857005 0.999225 46.937963 145.525791 0.529614 0.389484 -1.095883 -0.111209 -0.084464 0.088678 0.165424 -0.010778 0.038114 -0.002618 0.081622 0.145154 -0.066457 -0.007815 0.074273 13.725427 12.972136 -0.441724 0.661296 14.832509 -0.265992 13.371635 0.000008 9 H 3.946873 1.866855 0.575725 0.439608 0.336168 0.19018926E+01 0.13627164E+02 0.945189 0.924216 -1.233567 2.475145 0.999988 2.246855 6.208884 0.507568 1.684195 -0.633253 -0.008214 0.008045 -0.007736 0.013857 0.003143 -0.004221 -0.001779 0.001278 0.007267 -0.004800 -0.001888 0.006688 0.953485 0.933912 -0.147971 0.068849 1.065908 -0.105944 0.860636 0.000002 10 H 6.266165 -0.007022 3.395605 0.407538 0.383580 0.22367578E+01 0.16654352E+02 1.022383 0.994899 -1.339816 2.404646 0.999432 2.429227 6.795938 0.495709 1.659474 -0.636945 0.003394 -0.020415 0.002672 0.020867 0.003709 -0.006057 -0.010214 0.003852 0.011593 -0.010934 -0.003477 0.014412 1.036484 0.907574 -0.095056 -0.005432 1.215865 -0.146535 0.986013 0.000002 11 H 0.257476 0.853677 1.967388 0.150284 1.048781 0.83989741E+01 0.84466605E+02 1.795489 1.764372 -1.293038 2.291087 0.993033 3.631952 10.700394 0.438190 1.389905 -0.686198 0.047522 -0.019665 0.005615 0.051736 -0.001263 -0.000419 -0.005138 0.021085 -0.009821 -0.012019 -0.000236 0.012256 1.812737 2.077787 -0.287870 -0.190471 1.747462 0.059157 1.612962 0.000003 12 H 2.365225 3.148876 7.103225 0.439609 0.336168 0.19018931E+01 0.13627170E+02 0.945189 0.924216 -1.233567 2.475145 0.999988 2.246855 6.208885 0.507568 1.684195 -0.633253 0.008214 -0.008045 -0.007736 0.013857 0.003143 0.004221 0.001779 0.001278 0.007267 -0.004800 -0.001888 0.006688 0.953486 0.933912 -0.147971 -0.068849 1.065909 0.105944 0.860636 0.000002 13 H 0.045932 5.022753 9.923106 0.407538 0.383580 0.22367607E+01 0.16654377E+02 1.022383 0.994900 -1.339816 2.404646 0.999432 2.429228 6.795940 0.495709 1.659473 -0.636945 -0.003394 0.020415 0.002672 0.020867 0.003709 0.006057 0.010214 0.003852 0.011593 -0.010934 -0.003478 0.014412 1.036484 0.907574 -0.095056 0.005432 1.215865 0.146535 0.986014 0.000002 14 H 6.054621 4.162054 8.494888 0.150284 1.048782 0.83989775E+01 0.84466644E+02 1.795489 1.764372 -1.293038 2.291087 0.993033 3.631953 10.700396 0.438190 1.389904 -0.686199 -0.047522 0.019665 0.005615 0.051736 -0.001263 0.000419 0.005138 0.021085 -0.009821 -0.012019 -0.000236 0.012256 1.812737 2.077787 -0.287870 0.190471 1.747462 -0.059157 1.612962 0.000003 15 H 1.442222 8.164607 12.479274 0.439609 0.336168 0.19018939E+01 0.13627177E+02 0.945189 0.924216 -1.233567 2.475145 0.999988 2.246856 6.208887 0.507568 1.684194 -0.633253 0.008214 -0.008045 0.007736 0.013857 0.003143 -0.004221 -0.001779 0.001278 0.007267 -0.004800 -0.001888 0.006688 0.953486 0.933912 -0.147971 0.068849 1.065909 -0.105943 0.860636 0.000002 16 H 0.968935 0.007022 9.659394 0.407538 0.383580 0.22367571E+01 0.16654345E+02 1.022382 0.994899 -1.339815 2.404646 0.999432 2.429227 6.795938 0.495709 1.659474 -0.636945 -0.003394 0.020415 -0.002672 0.020867 0.003709 -0.006057 -0.010214 0.003852 0.011593 -0.010934 -0.003477 0.014412 1.036484 0.907574 -0.095056 -0.005432 1.215865 -0.146535 0.986013 0.000002 17 H 5.131619 9.177785 11.087611 0.150284 1.048781 0.83989729E+01 0.84466592E+02 1.795489 1.764372 -1.293038 2.291087 0.993033 3.631952 10.700395 0.438190 1.389905 -0.686198 -0.047522 0.019665 -0.005615 0.051736 -0.001263 -0.000419 -0.005139 0.021085 -0.009821 -0.012019 -0.000236 0.012256 1.812737 2.077787 -0.287870 -0.190470 1.747462 0.059157 1.612962 0.000003 18 H 3.023870 6.882586 5.951774 0.439608 0.336168 0.19018945E+01 0.13627182E+02 0.945189 0.924217 -1.233567 2.475145 0.999988 2.246856 6.208887 0.507568 1.684195 -0.633253 -0.008214 0.008045 0.007736 0.013857 0.003143 0.004221 0.001779 0.001278 0.007267 -0.004800 -0.001888 0.006688 0.953486 0.933912 -0.147971 -0.068849 1.065909 0.105944 0.860637 0.000002 19 H 5.343163 5.008709 3.131895 0.407538 0.383580 0.22367602E+01 0.16654372E+02 1.022382 0.994899 -1.339816 2.404646 0.999432 2.429228 6.795939 0.495709 1.659473 -0.636945 0.003394 -0.020415 -0.002672 0.020867 0.003709 0.006057 0.010214 0.003852 0.011593 -0.010934 -0.003477 0.014412 1.036484 0.907574 -0.095056 0.005432 1.215865 0.146534 0.986013 0.000002 20 H -0.665526 5.869408 4.560111 0.150284 1.048782 0.83989778E+01 0.84466650E+02 1.795489 1.764372 -1.293038 2.291087 0.993033 3.631953 10.700397 0.438190 1.389905 -0.686199 0.047522 -0.019665 -0.005615 0.051736 -0.001263 0.000419 0.005138 0.021085 -0.009821 -0.012019 -0.000236 0.012256 1.812737 2.077787 -0.287870 0.190470 1.747462 -0.059157 1.612962 0.000003 21 C 6.598305 1.246911 2.049635 -0.248989 32.463790 0.52966124E+03 0.13093329E+05 8.847038 7.628417 -0.368990 1.862729 0.995350 31.135023 92.032401 0.601385 0.412004 -1.066155 -0.008364 -0.050662 0.181898 0.189006 0.003080 -0.082887 -0.062337 0.073034 -0.021578 -0.105246 -0.009267 0.114513 9.625460 7.247826 0.693660 -0.500537 11.438688 -0.020580 10.189865 0.000005 22 C -0.506544 2.752633 2.138409 0.682974 21.276346 0.23491554E+03 0.48097959E+04 7.153230 5.513976 -0.267935 1.979966 0.998855 21.768618 61.464237 0.616371 0.485344 -1.008321 0.017216 0.074541 0.016016 0.078162 -0.015829 0.065115 -0.008293 0.130218 -0.203389 -0.090331 -0.033104 0.123435 8.022892 5.026164 0.366675 -2.334112 9.264380 0.678484 9.778132 0.000005 23 C 2.254599 5.566458 12.739069 0.519681 23.858535 0.26523903E+03 0.55602897E+04 7.486180 5.708783 0.089146 2.076135 0.999273 23.011856 64.309384 0.634111 0.460767 -1.028436 -0.080924 0.107442 -0.069449 0.151379 -0.010091 -0.121034 -0.014976 0.079684 0.275243 -0.103544 -0.070027 0.173571 8.418708 8.884002 1.062279 2.775784 10.674684 0.119171 5.697437 0.000010 24 C -0.286208 3.768820 8.577135 -0.248989 32.463805 0.52966169E+03 0.13093343E+05 8.847041 7.628421 -0.368990 1.862729 0.995350 31.135027 92.032420 0.601384 0.412005 -1.066155 0.008364 0.050662 0.181898 0.189006 0.003079 0.082887 0.062337 0.073034 -0.021578 -0.105246 -0.009267 0.114513 9.625463 7.247832 0.693661 0.500536 11.438691 0.020578 10.189867 0.000005 25 C -0.416459 2.263098 8.665909 0.682974 21.276351 0.23491563E+03 0.48097985E+04 7.153232 5.513977 -0.267935 1.979966 0.998855 21.768621 61.464252 0.616370 0.485344 -1.008321 -0.017216 -0.074541 0.016016 0.078162 -0.015829 -0.065115 0.008293 0.130218 -0.203389 -0.090331 -0.033104 0.123435 8.022894 5.026167 0.366675 2.334114 9.264380 -0.678484 9.778134 0.000005 26 C 2.211493 9.480735 6.211569 0.519681 23.858532 0.26523897E+03 0.55602881E+04 7.486178 5.708782 0.089147 2.076135 0.999273 23.011852 64.309363 0.634111 0.460766 -1.028436 0.080924 -0.107442 -0.069449 0.151379 -0.010091 0.121034 0.014976 0.079684 0.275243 -0.103544 -0.070027 0.173571 8.418706 8.883994 1.062272 -2.775784 10.674687 -0.119169 5.697438 0.000010 27 C -1.209210 8.784551 11.005365 -0.248989 32.463793 0.52966135E+03 0.13093332E+05 8.847038 7.628418 -0.368990 1.862729 0.995350 31.135023 92.032403 0.601385 0.412004 -1.066155 0.008364 0.050662 -0.181898 0.189006 0.003080 -0.082887 -0.062337 0.073034 -0.021578 -0.105246 -0.009267 0.114513 9.625461 7.247827 0.693660 -0.500532 11.438688 -0.020578 10.189866 0.000004 28 C -1.339461 7.278829 10.916591 0.682974 21.276348 0.23491557E+03 0.48097970E+04 7.153231 5.513976 -0.267935 1.979966 0.998855 21.768621 61.464249 0.616371 0.485344 -1.008321 -0.017216 -0.074541 -0.016016 0.078162 -0.015829 0.065115 -0.008293 0.130218 -0.203389 -0.090331 -0.033104 0.123435 8.022892 5.026164 0.366675 -2.334112 9.264380 0.678484 9.778133 0.000005 29 C 3.134496 4.465004 0.315931 0.519681 23.858548 0.26523923E+03 0.55602947E+04 7.486182 5.708785 0.089147 2.076135 0.999273 23.011857 64.309384 0.634111 0.460766 -1.028436 0.080924 -0.107442 0.069449 0.151379 -0.010091 -0.121034 -0.014976 0.079684 0.275243 -0.103544 -0.070027 0.173571 8.418710 8.884004 1.062278 2.775788 10.674685 0.119174 5.697442 0.000010 30 C 5.675303 6.262642 4.477865 -0.248989 32.463803 0.52966170E+03 0.13093343E+05 8.847041 7.628421 -0.368990 1.862729 0.995350 31.135029 92.032430 0.601384 0.412005 -1.066155 -0.008364 -0.050662 -0.181898 0.189006 0.003080 0.082887 0.062337 0.073034 -0.021578 -0.105246 -0.009267 0.114513 9.625463 7.247833 0.693661 0.500534 11.438691 0.020579 10.189865 0.000004 31 C -1.429546 7.768364 4.389091 0.682974 21.276351 0.23491563E+03 0.48097984E+04 7.153231 5.513977 -0.267934 1.979966 0.998855 21.768620 61.464244 0.616371 0.485344 -1.008321 0.017216 0.074541 -0.016016 0.078162 -0.015829 -0.065115 0.008293 0.130218 -0.203389 -0.090331 -0.033104 0.123435 8.022893 5.026167 0.366675 2.334114 9.264379 -0.678483 9.778133 0.000005 32 C 3.177602 0.550727 6.843431 0.519681 23.858532 0.26523894E+03 0.55602872E+04 7.486178 5.708781 0.089147 2.076135 0.999273 23.011854 64.309370 0.634111 0.460766 -1.028436 -0.080924 0.107442 0.069449 0.151379 -0.010091 0.121034 0.014976 0.079684 0.275243 -0.103544 -0.070027 0.173571 8.418706 8.883996 1.062274 -2.775784 10.674685 -0.119171 5.697437 0.000010 33 O 4.142986 1.221832 1.043094 -0.665449 26.459826 0.45087166E+03 0.10418443E+05 7.108369 6.596838 0.000059 2.091526 0.995359 26.531515 69.375640 0.732329 0.361951 -1.131616 -0.052449 -0.059064 0.049957 0.093462 -0.045745 -0.001625 -0.009743 0.020985 -0.096844 -0.040324 -0.022993 0.063317 7.401574 9.827097 -2.324527 0.268708 7.075853 -0.283495 5.301773 0.000005 34 O 6.063533 1.322147 12.423138 -0.869519 43.257546 0.82665707E+03 0.22074735E+05 9.700955 8.900752 0.136921 2.029913 0.998173 32.464375 89.221530 0.638229 0.359384 -1.141484 -0.047378 -0.052357 -0.104112 0.125799 0.001010 0.006827 0.011862 0.017142 0.044706 -0.020124 -0.001101 0.021225 10.171317 9.222279 1.406524 -3.303769 8.543287 -2.427963 12.748384 0.000003 35 O 3.701755 9.233961 0.701053 -0.850284 47.007534 0.82990643E+03 0.22207350E+05 10.366688 8.997836 -0.178393 1.951800 0.995601 31.862739 87.970036 0.625691 0.365829 -1.135190 -0.071004 -0.009147 -0.050828 0.087800 0.002788 0.002661 0.018389 0.015978 0.048474 -0.024491 -0.000514 0.025005 11.230319 8.474225 -0.578525 0.468500 17.964761 0.463456 7.251972 0.000003 36 O 5.974346 0.741325 3.231112 -0.599400 35.240117 0.58681905E+03 0.14591238E+05 8.842389 7.706043 -0.423694 1.885945 0.998525 29.362693 81.600914 0.649125 0.379481 -1.110041 0.058786 0.019296 -0.184330 0.194437 0.036373 -0.062885 -0.113206 -0.029068 0.085092 -0.103617 -0.052381 0.155998 9.545980 6.284874 0.300745 -2.275191 9.448876 -2.596502 12.904190 0.000006 37 O -0.027614 3.346496 1.141007 -0.665705 40.746355 0.64491673E+03 0.16200483E+05 9.308940 7.855347 0.356805 2.126248 0.997987 29.616923 79.189522 0.679553 0.358805 -1.140868 -0.001030 0.031323 0.093745 0.098845 0.005231 0.021782 -0.035599 0.137899 0.019737 -0.087016 0.013899 0.073117 10.150461 8.655787 2.032269 -4.286162 8.505905 -2.916342 13.289690 0.000005 38 O 6.342642 3.316401 3.198475 -0.638440 41.691892 0.61318782E+03 0.15191839E+05 9.533562 7.674719 0.261509 2.132018 0.993683 28.368550 75.029149 0.686320 0.360216 -1.141141 0.049889 0.063997 -0.072783 0.109004 -0.028071 0.022277 0.049847 0.070905 0.016847 -0.081907 0.036721 0.045186 10.751106 6.591853 -1.901479 -2.822870 10.447469 4.494980 15.213996 0.000002 39 O 1.236174 5.199307 12.116346 -0.615893 41.704574 0.63627639E+03 0.15957945E+05 9.588680 7.903349 0.266400 2.117087 0.995943 28.964479 77.833462 0.663387 0.368136 -1.131558 0.027669 0.117788 0.012055 0.121593 0.046841 -0.017135 0.011354 0.096771 0.190977 -0.100931 0.031574 0.069357 10.579791 12.908985 2.786140 4.705020 9.468678 1.624332 9.361711 0.000007 40 O 2.621736 6.748164 12.930977 -0.596919 38.450078 0.56659657E+03 0.13774887E+05 9.005527 7.368963 0.355819 2.153063 0.997877 28.115471 73.870138 0.701006 0.359393 -1.140802 -0.072226 -0.011586 -0.095477 0.120278 0.035695 -0.063652 0.019535 -0.062414 0.015554 -0.094139 0.039676 0.054464 9.998699 8.636475 2.257766 1.256764 15.584316 1.101225 5.775304 0.000003 41 O 2.169111 3.793899 7.570594 -0.665449 26.459847 0.45087184E+03 0.10418449E+05 7.108373 6.596840 0.000059 2.091526 0.995359 26.531522 69.375669 0.732329 0.361951 -1.131616 0.052449 0.059064 0.049956 0.093462 -0.045745 0.001625 0.009743 0.020985 -0.096845 -0.040324 -0.022993 0.063317 7.401579 9.827106 -2.324533 -0.268710 7.075858 0.283495 5.301775 0.000005 42 O 0.248564 3.693584 5.895638 -0.869519 43.257547 0.82665734E+03 0.22074744E+05 9.700955 8.900753 0.136921 2.029913 0.998173 32.464370 89.221511 0.638229 0.359384 -1.141484 0.047378 0.052357 -0.104112 0.125799 0.001010 -0.006827 -0.011862 0.017142 0.044706 -0.020124 -0.001101 0.021225 10.171317 9.222282 1.406524 3.303771 8.543286 2.427960 12.748384 0.000004 43 O 0.764338 5.813232 7.228553 -0.850284 47.007524 0.82990625E+03 0.22207344E+05 10.366686 8.997834 -0.178393 1.951800 0.995601 31.862736 87.970024 0.625692 0.365829 -1.135190 0.071004 0.009147 -0.050828 0.087800 0.002788 -0.002661 -0.018389 0.015978 0.048474 -0.024491 -0.000514 0.025005 11.230317 8.474225 -0.578526 -0.468500 17.964757 -0.463461 7.251971 0.000003 44 O 0.337752 4.274406 9.758613 -0.599401 35.240157 0.58682014E+03 0.14591272E+05 8.842397 7.706051 -0.423695 1.885944 0.998525 29.362704 81.600960 0.649124 0.379481 -1.110041 -0.058786 -0.019296 -0.184330 0.194437 0.036373 0.062885 0.113206 -0.029069 0.085092 -0.103617 -0.052381 0.155998 9.545989 6.284881 0.300743 2.275193 9.448881 2.596500 12.904204 0.000006 45 O 6.339711 1.669235 7.668507 -0.665705 40.746352 0.64491665E+03 0.16200481E+05 9.308939 7.855346 0.356805 2.126248 0.997987 29.616921 79.189517 0.679553 0.358805 -1.140868 0.001030 -0.031323 0.093745 0.098845 0.005231 -0.021782 0.035599 0.137899 0.019737 -0.087016 0.013899 0.073117 10.150460 8.655787 2.032269 4.286163 8.505904 2.916341 13.289690 0.000005 46 O -0.030544 1.699330 9.725975 -0.638440 41.691909 0.61318820E+03 0.15191850E+05 9.533565 7.674722 0.261508 2.132018 0.993683 28.368553 75.029165 0.686320 0.360216 -1.141141 -0.049889 -0.063997 -0.072783 0.109004 -0.028071 -0.022277 -0.049847 0.070905 0.016847 -0.081907 0.036721 0.045186 10.751109 6.591857 -1.901481 2.822874 10.447473 -4.494980 15.213999 0.000002 47 O 3.229918 9.847886 5.588845 -0.615893 41.704563 0.63627634E+03 0.15957943E+05 9.588678 7.903348 0.266401 2.117088 0.995943 28.964474 77.833438 0.663387 0.368135 -1.131558 -0.027669 -0.117788 0.012055 0.121593 0.046841 0.017135 -0.011354 0.096771 0.190977 -0.100931 0.031574 0.069357 10.579788 12.908977 2.786137 -4.705021 9.468674 -1.624332 9.361714 0.000007 48 O 1.844357 8.299029 6.403477 -0.596919 38.450066 0.56659632E+03 0.13774879E+05 9.005525 7.368961 0.355820 2.153063 0.997877 28.115469 73.870130 0.701006 0.359393 -1.140802 0.072226 0.011586 -0.095477 0.120278 0.035695 0.063652 -0.019535 -0.062413 0.015554 -0.094139 0.039676 0.054464 9.998696 8.636468 2.257759 -1.256762 15.584318 -1.101224 5.775303 0.000004 49 O 1.246109 8.809630 12.011906 -0.665449 26.459827 0.45087157E+03 0.10418441E+05 7.108370 6.596838 0.000059 2.091526 0.995359 26.531519 69.375657 0.732329 0.361951 -1.131616 0.052449 0.059064 -0.049957 0.093462 -0.045745 -0.001625 -0.009743 0.020985 -0.096844 -0.040324 -0.022993 0.063317 7.401575 9.827099 -2.324529 0.268710 7.075856 -0.283496 5.301771 0.000005 50 O -0.674438 8.709315 0.631862 -0.869519 43.257556 0.82665758E+03 0.22074752E+05 9.700957 8.900755 0.136920 2.029912 0.998173 32.464375 89.221534 0.638229 0.359384 -1.141484 0.047378 0.052358 0.104112 0.125799 0.001010 0.006827 0.011862 0.017142 0.044706 -0.020124 -0.001101 0.021225 10.171319 9.222281 1.406522 -3.303768 8.543287 -2.427961 12.748389 0.000004 51 O 1.687340 0.797501 12.353946 -0.850284 47.007523 0.82990613E+03 0.22207340E+05 10.366686 8.997834 -0.178393 1.951800 0.995601 31.862734 87.970017 0.625692 0.365829 -1.135190 0.071004 0.009147 0.050828 0.087800 0.002788 0.002661 0.018389 0.015978 0.048474 -0.024491 -0.000514 0.025005 11.230318 8.474223 -0.578526 0.468500 17.964759 0.463457 7.251971 0.000004 52 O -0.585251 9.290137 9.823887 -0.599401 35.240142 0.58681970E+03 0.14591258E+05 8.842394 7.706048 -0.423695 1.885944 0.998525 29.362700 81.600943 0.649125 0.379481 -1.110041 -0.058786 -0.019296 0.184330 0.194437 0.036373 -0.062885 -0.113206 -0.029068 0.085092 -0.103617 -0.052381 0.155998 9.545986 6.284876 0.300743 -2.275192 9.448880 -2.596500 12.904201 0.000006 53 O 5.416709 6.684966 11.913993 -0.665705 40.746358 0.64491679E+03 0.16200485E+05 9.308941 7.855348 0.356805 2.126248 0.997987 29.616923 79.189526 0.679553 0.358805 -1.140868 0.001030 -0.031323 -0.093745 0.098845 0.005231 0.021782 -0.035599 0.137899 0.019737 -0.087016 0.013899 0.073117 10.150462 8.655788 2.032269 -4.286163 8.505905 -2.916342 13.289691 0.000005 54 O -0.953547 6.715061 9.856525 -0.638440 41.691902 0.61318803E+03 0.15191845E+05 9.533564 7.674720 0.261508 2.132018 0.993683 28.368553 75.029164 0.686320 0.360216 -1.141141 -0.049889 -0.063997 0.072783 0.109004 -0.028071 0.022277 0.049847 0.070905 0.016847 -0.081907 0.036721 0.045186 10.751108 6.591853 -1.901479 -2.822870 10.447471 4.494980 15.213999 0.000002 55 O 4.152921 4.832155 0.938655 -0.615893 41.704576 0.63627649E+03 0.15957948E+05 9.588681 7.903349 0.266400 2.117087 0.995943 28.964476 77.833450 0.663387 0.368136 -1.131558 -0.027669 -0.117788 -0.012055 0.121594 0.046841 -0.017135 0.011354 0.096771 0.190977 -0.100931 0.031574 0.069357 10.579792 12.908981 2.786138 4.705024 9.468676 1.624334 9.361719 0.000007 56 O 2.767359 3.283298 0.124022 -0.596919 38.450056 0.56659626E+03 0.13774877E+05 9.005523 7.368961 0.355819 2.153063 0.997877 28.115463 73.870109 0.701006 0.359393 -1.140802 0.072226 0.011586 0.095477 0.120278 0.035695 -0.063652 0.019535 -0.062413 0.015554 -0.094139 0.039676 0.054464 9.998694 8.636472 2.257764 1.256765 15.584307 1.101229 5.775304 0.000004 57 O 3.219984 6.237563 5.484405 -0.665449 26.459844 0.45087182E+03 0.10418448E+05 7.108372 6.596839 0.000058 2.091526 0.995359 26.531521 69.375665 0.732329 0.361951 -1.131616 -0.052449 -0.059064 -0.049956 0.093462 -0.045745 0.001625 0.009743 0.020985 -0.096845 -0.040324 -0.022993 0.063317 7.401579 9.827104 -2.324533 -0.268709 7.075857 0.283495 5.301775 0.000006 58 O 5.140531 6.337878 7.159362 -0.869519 43.257562 0.82665762E+03 0.22074753E+05 9.700957 8.900754 0.136921 2.029913 0.998173 32.464375 89.221528 0.638229 0.359384 -1.141484 -0.047378 -0.052358 0.104112 0.125799 0.001010 -0.006827 -0.011862 0.017142 0.044706 -0.020124 -0.001101 0.021225 10.171320 9.222283 1.406524 3.303771 8.543287 2.427961 12.748389 0.000003 59 O 4.624757 4.218230 5.826446 -0.850284 47.007520 0.82990615E+03 0.22207340E+05 10.366686 8.997834 -0.178393 1.951800 0.995601 31.862735 87.970018 0.625692 0.365829 -1.135190 -0.071004 -0.009147 0.050828 0.087799 0.002788 -0.002661 -0.018389 0.015978 0.048474 -0.024491 -0.000514 0.025005 11.230317 8.474224 -0.578526 -0.468500 17.964755 -0.463459 7.251971 0.000003 60 O 5.051343 5.757056 3.296387 -0.599401 35.240151 0.58682004E+03 0.14591269E+05 8.842396 7.706051 -0.423695 1.885944 0.998525 29.362704 81.600959 0.649124 0.379481 -1.110041 0.058786 0.019296 0.184330 0.194437 0.036373 0.062885 0.113206 -0.029069 0.085092 -0.103617 -0.052381 0.155998 9.545988 6.284881 0.300743 2.275194 9.448879 2.596497 12.904203 0.000006 61 O -0.950616 8.362227 5.386493 -0.665705 40.746333 0.64491625E+03 0.16200468E+05 9.308937 7.855344 0.356806 2.126248 0.997987 29.616913 79.189487 0.679553 0.358805 -1.140868 -0.001030 0.031324 -0.093745 0.098845 0.005231 -0.021782 0.035599 0.137898 0.019736 -0.087016 0.013899 0.073117 10.150457 8.655785 2.032269 4.286161 8.505902 2.916341 13.289685 0.000006 62 O 5.419639 8.332132 3.329025 -0.638440 41.691907 0.61318821E+03 0.15191851E+05 9.533565 7.674722 0.261508 2.132018 0.993683 28.368554 75.029167 0.686320 0.360216 -1.141141 0.049889 0.063997 0.072783 0.109004 -0.028071 -0.022277 -0.049847 0.070905 0.016847 -0.081907 0.036721 0.045186 10.751109 6.591857 -1.901481 2.822873 10.447472 -4.494980 15.213998 0.000002 63 O 2.159177 0.183576 7.466154 -0.615893 41.704559 0.63627612E+03 0.15957937E+05 9.588678 7.903347 0.266400 2.117088 0.995943 28.964474 77.833442 0.663387 0.368136 -1.131558 0.027669 0.117788 -0.012055 0.121593 0.046841 0.017135 -0.011354 0.096771 0.190977 -0.100931 0.031574 0.069357 10.579788 12.908980 2.786139 -4.705021 9.468674 -1.624332 9.361711 0.000007 64 O 3.544738 1.732433 6.651522 -0.596919 38.450058 0.56659612E+03 0.13774873E+05 9.005523 7.368959 0.355820 2.153063 0.997877 28.115464 73.870109 0.701007 0.359393 -1.140802 -0.072226 -0.011586 0.095477 0.120278 0.035695 0.063652 -0.019535 -0.062413 0.015554 -0.094139 0.039676 0.054464 9.998695 8.636467 2.257760 -1.256763 15.584314 -1.101227 5.775303 0.000004 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 0.000326 The total net atomic charge of the unit cell is -0.000002 Accuracy of reproducing the electrostatic potential in the unit cell: The inner radius (bohr) = 5.0000 The outer radius (bohr) = 12.0000 Valid grid points have density less than (e/(bohr^3)) = 0.0001 The number of valid grid points were= 9644 The rms potential error without charges in kcal/mol is= 6.40911 The rms potential error with partial charges in kcal/mol is= 2.37774 The RRMSE value at monopole order= 0.37099 The rms potential error with partial charges and cloud penetration in kcal/mol is= 2.36431 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= 0.63700 The RRMSE value at dipole order= 0.09939 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.61833 The RRMSE value at dipole order with cloud penetration= 0.09648 ****************************************************** 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.