84 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 10.796100 0.000000 0.000000 }, { 4.614321 10.896560 0.000000 }, { 4.484730 2.520793 13.639940 }] Gd 3.849475 5.815856 5.072012 2.047120 Gd 16.045676 7.601497 8.567928 2.047120 P 11.747917 3.746288 3.742527 0.882259 P 8.147234 9.671065 9.897413 0.882259 H 9.462801 5.419285 7.572895 0.124329 H 2.655739 2.078165 5.213185 0.114165 H 11.313706 4.708094 6.324840 0.119909 H 1.671564 2.244848 1.451290 0.108208 H 7.076013 4.904590 4.345685 0.115678 H 8.906464 4.119310 3.115362 0.111183 H 10.114749 1.423697 2.992603 0.110807 H 15.134607 8.723254 13.393057 0.121956 H 6.169323 5.170197 12.787444 0.122894 H 7.199466 10.746376 5.944286 0.116967 H 14.754576 10.072498 3.618676 0.128798 H 10.756049 5.851136 2.067815 0.116327 H 10.432350 7.998068 6.067045 0.124329 H 17.239412 11.339188 8.426755 0.114165 H 8.581445 8.709259 7.315100 0.119909 H 18.223587 11.172505 12.188650 0.108208 H 12.819138 8.512763 9.294255 0.115678 H 10.988687 9.298043 10.524578 0.111183 H 9.780402 11.993656 10.647337 0.110807 H 4.760544 4.694099 0.246883 0.121956 H 13.725828 8.247156 0.852496 0.122895 H 12.695685 2.670977 7.695654 0.116967 H 5.140575 3.344855 10.021264 0.128798 H 9.139102 7.566217 11.572125 0.116328 C 11.560211 3.993565 1.975063 -0.149787 C 9.353464 5.171603 6.663111 -0.090837 C 11.771983 1.969765 4.060610 -0.147702 C 10.281146 4.352751 4.596660 -0.133166 C 1.962927 1.499339 4.917198 -0.084039 C 10.452521 4.738842 5.925190 -0.070401 C 8.099018 5.241661 6.075229 -0.015280 C 12.098396 3.049780 1.107563 -0.089852 C 7.933938 4.856074 4.749427 -0.093255 C 9.024807 4.399007 4.015598 -0.093435 C 10.785234 1.102433 3.583212 -0.097208 C 16.017129 6.963974 12.865191 0.016251 C 15.993660 7.176284 11.378438 0.581703 C 11.025018 5.399457 0.095480 -0.097997 C 5.783628 5.807579 13.376689 -0.102122 C 5.555275 10.210033 4.881735 -0.011990 C 6.540703 11.065956 5.338673 -0.102300 C 15.401901 10.670628 3.971951 -0.089159 C 5.465208 8.807058 5.432788 0.645659 C 6.950254 5.790291 6.879986 0.630246 C 11.068427 5.178967 1.473114 -0.071361 C 8.334940 9.423788 11.664877 -0.149787 C 10.541687 8.245750 6.976829 -0.090837 C 8.123168 11.447588 9.579330 -0.147702 C 9.614005 9.064602 9.043280 -0.133166 C 17.932224 11.918014 8.722742 -0.084039 C 9.442630 8.678511 7.714750 -0.070401 C 11.796133 8.175692 7.564711 -0.015280 C 7.796755 10.367573 12.532377 -0.089851 C 11.961213 8.561279 8.890513 -0.093255 C 10.870344 9.018346 9.624342 -0.093435 C 9.109917 12.314920 10.056728 -0.097208 C 3.878022 6.453379 0.774749 0.016251 C 3.901491 6.241069 2.261502 0.581704 C 8.870133 8.017896 13.544460 -0.097997 C 3.315423 7.609774 0.263251 -0.102122 C 3.543776 3.207320 8.758205 -0.011990 C 13.354448 2.351397 8.301267 -0.102300 C 4.493250 2.746725 9.667989 -0.089159 C 14.429943 4.610295 8.207152 0.645659 C 12.944897 7.627062 6.759954 0.630246 C 8.826724 8.238386 12.166826 -0.071362 O 6.090869 6.614060 10.688803 -0.604301 O 7.186646 6.284296 8.014147 -0.584061 O 6.004476 8.623756 6.563539 -0.679366 O 15.092300 7.902963 10.853027 -0.671325 O 4.851476 7.954627 4.747108 -0.633703 O 5.792070 5.803669 6.362759 -0.749084 O 12.978741 4.375926 4.297536 -0.752728 O 13.804282 6.803293 2.951137 -0.604301 O 12.708505 7.133057 5.625793 -0.584061 O 13.890675 4.793597 7.076401 -0.679366 O 4.802851 5.514390 2.786913 -0.671325 O 15.043675 5.462726 8.892832 -0.633703 O 14.103081 7.613684 7.277181 -0.749084 O 6.916410 9.041427 9.342404 -0.752728 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 Gd 3.849475 5.815856 5.072012 2.047120 168.079235 0.36753761E+04 0.13156648E+06 20.609263 16.702108 1.507299 2.206139 0.997933 79.235057 194.179083 0.601161 0.284624 -1.310727 -0.014893 -0.007068 0.007004 0.017911 -0.015500 0.005928 0.006973 -0.083384 -0.259584 -0.087302 -0.000637 0.087938 25.696516 26.965117 7.593216 3.407610 21.674708 0.559065 28.449723 0.000008 2 Gd 16.045676 7.601497 8.567928 2.047120 168.079239 0.36753761E+04 0.13156649E+06 20.609263 16.702108 1.507299 2.206139 0.997933 79.235057 194.179084 0.601161 0.284624 -1.310727 0.014893 0.007068 -0.007004 0.017911 -0.015500 0.005928 0.006973 -0.083384 -0.259584 -0.087302 -0.000637 0.087938 25.696517 26.965118 7.593216 3.407610 21.674709 0.559065 28.449722 0.000008 3 P 11.747917 3.746288 3.742527 0.882259 108.637374 0.18505719E+04 0.60920141E+05 17.893061 13.282981 0.028216 1.799485 0.998328 54.097803 169.338982 0.520397 0.357533 -1.134072 0.113077 0.072179 0.044383 0.141301 -0.003968 0.011143 0.000320 -0.031987 -0.000245 -0.022052 0.005450 0.016602 22.942471 19.702556 1.214678 -2.145984 22.773509 -1.581442 26.351347 0.000001 4 P 8.147234 9.671065 9.897413 0.882259 108.637375 0.18505719E+04 0.60920141E+05 17.893061 13.282981 0.028216 1.799485 0.998328 54.097803 169.338982 0.520397 0.357533 -1.134072 -0.113077 -0.072179 -0.044383 0.141301 -0.003968 0.011143 0.000320 -0.031987 -0.000245 -0.022052 0.005450 0.016602 22.942471 19.702556 1.214678 -2.145983 22.773509 -1.581443 26.351346 0.000001 5 H 9.462801 5.419285 7.572895 0.124329 1.170818 0.88810128E+01 0.88361454E+02 1.757350 1.684936 -1.036926 2.392479 0.997694 3.331361 9.006245 0.513535 1.198769 -0.729843 0.006466 0.010016 0.041574 0.043250 -0.001360 0.008696 0.004001 0.019782 0.047236 -0.018538 -0.001663 0.020201 1.774935 1.610095 -0.025867 0.015173 1.550421 0.297811 2.164290 0.000004 6 H 2.655739 2.078165 5.213185 0.114165 1.295504 0.98181507E+01 0.10094587E+03 1.926061 1.804682 -1.227578 2.291849 0.995398 3.631722 10.236727 0.478900 1.243950 -0.717540 0.032069 0.021361 0.013741 0.040909 0.003543 0.010538 -0.001627 0.014601 -0.026590 -0.014054 -0.002478 0.016532 1.987047 2.028383 0.507662 0.288615 2.224975 0.146224 1.707783 0.000003 7 H 11.313706 4.708094 6.324840 0.119909 1.044934 0.74077317E+01 0.72163026E+02 1.769164 1.639932 -1.235794 2.295962 0.995069 3.702536 10.720386 0.461826 1.361438 -0.690066 0.037512 0.003399 0.020402 0.042836 -0.003371 0.006651 0.006072 0.015025 0.028090 -0.015237 0.001252 0.013985 1.862379 2.505587 -0.118691 0.349629 1.486855 0.024364 1.594695 0.000001 8 H 1.671564 2.244848 1.451290 0.108208 1.258401 0.93938107E+01 0.94410127E+02 1.812189 1.706398 -1.033986 2.377285 0.997989 3.410063 9.146597 0.524299 1.162385 -0.738405 0.020665 -0.036551 0.007580 0.042667 -0.015256 -0.000099 0.002925 -0.018468 -0.006772 -0.016831 -0.002444 0.019275 1.854567 1.486607 -0.249134 0.093716 2.185987 -0.448194 1.891108 0.000004 9 H 7.076013 4.904590 4.345685 0.115678 1.191505 0.85466440E+01 0.85103414E+02 1.828207 1.684547 -1.240973 2.285226 0.995321 3.635417 10.172058 0.494030 1.245093 -0.715476 -0.031698 0.003086 -0.022806 0.039171 -0.000200 0.007409 0.007439 0.009883 0.025221 -0.012539 -0.002083 0.014622 1.912976 2.631027 -0.180232 0.352509 1.436281 0.013655 1.671618 0.000003 10 H 8.906464 4.119310 3.115362 0.111183 1.257478 0.94041072E+01 0.94752643E+02 1.828487 1.721486 -0.997411 2.398510 0.998030 3.418291 9.248034 0.514413 1.181736 -0.733709 -0.013913 -0.010739 -0.038380 0.042213 -0.002035 0.011248 0.009731 0.016122 0.024697 -0.018027 -0.000858 0.018884 1.866359 1.637342 -0.050088 -0.056585 1.537894 0.296909 2.423842 0.000003 11 H 10.114749 1.423697 2.992603 0.110807 1.261812 0.94873157E+01 0.95568596E+02 1.818805 1.719110 -0.955563 2.422450 0.997757 3.378082 9.065725 0.520522 1.168141 -0.737630 -0.032059 0.008097 -0.025757 0.041914 0.003175 0.018433 -0.001933 0.004043 -0.020084 -0.020595 0.001744 0.018851 1.851084 1.861932 -0.244648 0.387829 1.836117 -0.290018 1.855202 0.000004 12 H 15.134607 8.723254 13.393057 0.121956 1.196511 0.90274156E+01 0.89494412E+02 1.731784 1.659611 -0.971695 2.419328 0.998322 3.258216 8.574283 0.539999 1.144143 -0.744109 -0.016939 0.034492 -0.014095 0.040930 -0.014296 -0.002072 0.000738 -0.021826 0.004041 -0.018775 0.001308 0.017467 1.736533 1.548570 -0.271978 0.133947 1.939123 -0.289304 1.721904 0.000007 13 H 6.169323 5.170197 12.787444 0.122894 1.137585 0.83151903E+01 0.80702269E+02 1.664812 1.583285 -0.925079 2.439298 0.998742 3.208868 8.336679 0.558232 1.130518 -0.746850 0.019044 -0.026929 -0.025060 0.041423 -0.014741 -0.000815 0.004459 -0.016315 0.003779 -0.017610 0.000263 0.017348 1.690513 1.401396 -0.165721 -0.191869 1.736567 0.350734 1.933576 0.000004 14 H 7.199466 10.746376 5.944286 0.116967 1.133275 0.82583607E+01 0.81522459E+02 1.774174 1.662133 -1.081279 2.363996 0.996642 3.538322 9.854376 0.494600 1.254495 -0.714202 0.028261 -0.013867 0.024381 0.039817 -0.000105 0.012596 -0.003525 0.004067 -0.024738 -0.016052 0.002283 0.013769 1.833284 1.870085 -0.240750 0.494880 1.757814 -0.283911 1.871952 0.000003 15 H 14.754576 10.072498 3.618676 0.128798 1.106457 0.79049768E+01 0.76372044E+02 1.689779 1.585342 -0.877948 2.470698 0.999130 3.224985 8.583308 0.531735 1.192276 -0.731047 -0.028747 -0.027795 -0.016609 0.043299 0.007114 0.013519 -0.001205 0.003528 -0.013167 -0.016084 0.000403 0.015681 1.737004 1.707285 0.438233 0.241650 2.002691 0.192295 1.501037 0.000003 16 H 10.756049 5.851136 2.067815 0.116327 1.203921 0.89441403E+01 0.88969133E+02 1.780980 1.683270 -0.852823 2.475568 0.998917 3.310959 8.891780 0.518328 1.187956 -0.732963 -0.009224 0.036764 0.024241 0.044992 -0.012626 0.001273 0.006077 -0.024854 0.009283 -0.019822 0.001855 0.017967 1.829223 1.572182 -0.186677 -0.285255 1.807988 0.382580 2.107500 0.000004 17 H 10.432350 7.998068 6.067045 0.124329 1.170818 0.88810078E+01 0.88361395E+02 1.757350 1.684935 -1.036926 2.392479 0.997694 3.331360 9.006243 0.513535 1.198769 -0.729843 -0.006466 -0.010016 -0.041574 0.043250 -0.001360 0.008696 0.004001 0.019782 0.047236 -0.018538 -0.001663 0.020201 1.774935 1.610095 -0.025867 0.015173 1.550421 0.297811 2.164290 0.000004 18 H 17.239412 11.339188 8.426755 0.114165 1.295504 0.98181507E+01 0.10094587E+03 1.926061 1.804682 -1.227578 2.291849 0.995398 3.631722 10.236728 0.478899 1.243950 -0.717540 -0.032069 -0.021361 -0.013741 0.040909 0.003543 0.010538 -0.001627 0.014601 -0.026591 -0.014054 -0.002478 0.016532 1.987047 2.028383 0.507662 0.288615 2.224975 0.146224 1.707783 0.000003 19 H 8.581445 8.709259 7.315100 0.119909 1.044934 0.74077317E+01 0.72163026E+02 1.769164 1.639932 -1.235794 2.295962 0.995069 3.702536 10.720386 0.461826 1.361438 -0.690066 -0.037512 -0.003399 -0.020402 0.042836 -0.003371 0.006651 0.006072 0.015025 0.028090 -0.015237 0.001252 0.013985 1.862379 2.505587 -0.118691 0.349629 1.486855 0.024364 1.594695 0.000001 20 H 18.223587 11.172505 12.188650 0.108208 1.258401 0.93938071E+01 0.94410085E+02 1.812189 1.706398 -1.033985 2.377286 0.997989 3.410062 9.146595 0.524299 1.162386 -0.738405 -0.020665 0.036551 -0.007580 0.042667 -0.015256 -0.000099 0.002925 -0.018468 -0.006772 -0.016831 -0.002444 0.019275 1.854567 1.486607 -0.249134 0.093716 2.185988 -0.448194 1.891108 0.000004 21 H 12.819138 8.512763 9.294255 0.115678 1.191505 0.85466436E+01 0.85103411E+02 1.828207 1.684547 -1.240973 2.285226 0.995321 3.635417 10.172059 0.494029 1.245093 -0.715476 0.031698 -0.003086 0.022806 0.039171 -0.000200 0.007409 0.007439 0.009883 0.025221 -0.012539 -0.002083 0.014622 1.912976 2.631028 -0.180232 0.352509 1.436282 0.013655 1.671618 0.000003 22 H 10.988687 9.298043 10.524578 0.111183 1.257479 0.94041109E+01 0.94752686E+02 1.828487 1.721486 -0.997411 2.398510 0.998030 3.418292 9.248036 0.514413 1.181736 -0.733709 0.013913 0.010739 0.038380 0.042213 -0.002035 0.011248 0.009731 0.016122 0.024697 -0.018027 -0.000858 0.018884 1.866359 1.637343 -0.050088 -0.056585 1.537894 0.296909 2.423842 0.000003 23 H 9.780402 11.993656 10.647337 0.110807 1.261812 0.94873191E+01 0.95568646E+02 1.818806 1.719111 -0.955563 2.422450 0.997757 3.378082 9.065728 0.520522 1.168141 -0.737630 0.032059 -0.008097 0.025757 0.041914 0.003175 0.018433 -0.001933 0.004043 -0.020084 -0.020595 0.001744 0.018851 1.851085 1.861933 -0.244649 0.387830 1.836118 -0.290018 1.855203 0.000004 24 H 4.760544 4.694099 0.246883 0.121956 1.196511 0.90274227E+01 0.89494504E+02 1.731785 1.659612 -0.971696 2.419328 0.998322 3.258217 8.574288 0.539999 1.144143 -0.744109 0.016939 -0.034492 0.014095 0.040930 -0.014296 -0.002072 0.000738 -0.021826 0.004041 -0.018775 0.001308 0.017467 1.736534 1.548571 -0.271978 0.133947 1.939124 -0.289304 1.721905 0.000007 25 H 13.725828 8.247156 0.852496 0.122895 1.137584 0.83151821E+01 0.80702166E+02 1.664810 1.583284 -0.925079 2.439298 0.998742 3.208867 8.336674 0.558233 1.130517 -0.746850 -0.019044 0.026929 0.025060 0.041423 -0.014741 -0.000815 0.004459 -0.016315 0.003779 -0.017610 0.000263 0.017348 1.690511 1.401395 -0.165721 -0.191869 1.736566 0.350733 1.933574 0.000004 26 H 12.695685 2.670977 7.695654 0.116967 1.133275 0.82583645E+01 0.81522500E+02 1.774174 1.662133 -1.081280 2.363996 0.996642 3.538323 9.854377 0.494600 1.254494 -0.714202 -0.028261 0.013867 -0.024381 0.039817 -0.000105 0.012596 -0.003525 0.004067 -0.024738 -0.016052 0.002283 0.013769 1.833283 1.870085 -0.240750 0.494880 1.757813 -0.283911 1.871951 0.000003 27 H 5.140575 3.344855 10.021264 0.128798 1.106457 0.79049772E+01 0.76372054E+02 1.689779 1.585343 -0.877948 2.470698 0.999130 3.224985 8.583310 0.531735 1.192277 -0.731047 0.028747 0.027795 0.016609 0.043299 0.007114 0.013519 -0.001205 0.003528 -0.013166 -0.016084 0.000403 0.015681 1.737005 1.707285 0.438234 0.241650 2.002691 0.192295 1.501038 0.000003 28 H 9.139102 7.566217 11.572125 0.116328 1.203921 0.89441351E+01 0.88969071E+02 1.780979 1.683270 -0.852822 2.475568 0.998917 3.310958 8.891778 0.518328 1.187956 -0.732963 0.009224 -0.036764 -0.024241 0.044992 -0.012626 0.001273 0.006077 -0.024854 0.009283 -0.019822 0.001855 0.017967 1.829223 1.572182 -0.186677 -0.285255 1.807987 0.382580 2.107499 0.000004 29 C 11.560211 3.993565 1.975063 -0.149787 40.224316 0.55463737E+03 0.13826220E+05 10.361910 7.954231 -0.243327 1.903830 0.997446 30.290878 88.998229 0.574372 0.427778 -1.059501 0.019339 0.026765 -0.074049 0.081078 0.019684 0.009965 0.007050 0.026185 0.012873 -0.025870 -0.001888 0.027758 12.676580 6.539400 -1.823835 -0.840449 10.603810 -1.680079 20.886529 0.000001 30 C 9.353464 5.171603 6.663111 -0.090837 32.368460 0.41262814E+03 0.95790943E+04 8.857123 6.788654 0.062626 2.000368 0.999642 28.686377 82.063074 0.629942 0.418832 -1.062215 0.002186 0.000893 -0.025290 0.025400 0.007592 0.006605 -0.005825 -0.023821 0.070824 -0.027191 0.001740 0.025451 10.544660 16.052979 -2.988343 -1.948386 6.387473 2.354689 9.193527 0.000008 31 C 11.771983 1.969765 4.060610 -0.147702 41.613268 0.56494605E+03 0.14115191E+05 10.499510 7.966425 -0.209925 1.908687 0.998116 30.305167 88.464013 0.581936 0.421261 -1.066062 0.003790 -0.076795 0.022714 0.080173 0.011279 -0.015164 0.000204 -0.012233 0.016180 -0.022208 0.004282 0.017926 12.828692 9.471902 0.703090 3.011526 19.743262 -3.346109 9.270912 0.000002 32 C 10.281146 4.352751 4.596660 -0.133166 39.311286 0.54465655E+03 0.13489786E+05 10.116827 7.838837 -0.166634 1.929806 0.998146 29.833491 86.820513 0.584537 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2.332821 16.286616 -3.035291 7.629759 0.000006 68 C 14.429943 4.610295 8.207152 0.645659 23.717670 0.24016944E+03 0.49338198E+04 7.669133 5.528993 -0.162140 2.010450 0.998995 21.974208 61.705544 0.624647 0.477316 -1.014754 -0.011366 0.071167 -0.022607 0.075531 -0.052470 -0.042442 0.026307 0.158007 -0.110210 -0.081551 -0.045898 0.127449 9.452382 6.185454 2.015527 2.062678 13.629859 -1.572605 8.541834 0.000004 69 C 12.944897 7.627062 6.759954 0.630246 23.845551 0.24765924E+03 0.51332919E+04 7.742893 5.637829 -0.138590 2.015097 0.999350 22.323373 63.223434 0.613994 0.481283 -1.011394 0.057586 -0.019129 -0.026598 0.066253 0.046662 0.009220 -0.084812 -0.119722 -0.036221 -0.095985 -0.030990 0.126975 9.604585 13.988835 -2.274681 -1.592242 6.122673 2.451430 8.702248 0.000004 70 C 8.826724 8.238386 12.166826 -0.071362 31.901460 0.41632372E+03 0.97081863E+04 8.816236 6.856221 0.039428 1.994249 0.999427 28.845978 83.311918 0.620340 0.423418 -1.056956 -0.034567 0.008953 0.023046 0.042499 -0.007898 0.003861 0.030976 -0.008134 -0.093823 -0.046714 0.011098 0.035616 10.359689 5.684430 -1.367676 -0.622076 8.296150 -1.394531 17.098487 0.000004 71 O 6.090869 6.614060 10.688803 -0.604301 34.649749 0.55167542E+03 0.13363663E+05 8.485868 7.288439 0.353779 2.146802 0.996874 28.550230 75.626903 0.700241 0.361091 -1.135986 0.010379 -0.025074 0.035602 0.044766 0.032410 -0.065054 0.057018 0.019315 -0.173749 -0.121203 0.049427 0.071776 9.686246 8.170504 -0.355883 -2.665266 6.860997 1.630867 14.027238 0.000005 72 O 7.186646 6.284296 8.014147 -0.584061 34.622743 0.54157003E+03 0.13049188E+05 8.459880 7.233176 0.267055 2.134245 0.996253 27.904558 73.550649 0.701686 0.362272 -1.135859 0.044320 -0.040136 0.003598 0.059901 0.043946 0.018739 -0.012133 -0.127604 0.163339 -0.107552 0.046847 0.060705 9.464138 8.318809 -0.204399 -0.686033 7.813181 3.613762 12.260424 0.000006 73 O 6.004476 8.623756 6.563539 -0.679366 44.737603 0.69908601E+03 0.17937209E+05 10.044485 8.239929 0.171233 2.072297 0.996641 29.882363 81.019651 0.655442 0.364206 -1.135455 0.050435 -0.005117 -0.086834 0.100548 -0.042190 0.000720 0.012784 0.113094 0.053826 -0.081067 0.019225 0.061842 11.555979 9.306152 -0.262317 3.850072 10.425002 -3.650032 14.936783 0.000004 74 O 15.092300 7.902963 10.853027 -0.671325 34.074636 0.54864659E+03 0.13242704E+05 8.215417 7.143066 0.558121 2.191641 0.998712 29.354418 77.059276 0.727636 0.348745 -1.148446 -0.014431 -0.023819 0.076399 0.081317 0.002386 0.065998 -0.015678 -0.004030 -0.225978 -0.107637 0.040492 0.067145 9.013564 9.363020 -2.037047 2.977078 6.730290 -1.751079 10.947380 0.000008 75 O 4.851476 7.954627 4.747108 -0.633703 42.974096 0.62341190E+03 0.15578542E+05 9.869102 7.815251 0.164307 2.080294 0.996935 29.184857 78.659879 0.667133 0.367402 -1.130459 0.032046 0.053619 -0.010281 0.063306 -0.022461 -0.011762 0.058843 0.110770 -0.031551 -0.093272 0.019599 0.073673 11.867986 9.477543 5.449404 2.634038 16.543102 3.581446 9.583314 0.000006 76 O 5.792070 5.803669 6.362759 -0.749084 52.545606 0.80624878E+03 0.21508172E+05 11.247037 8.883381 -0.055193 1.964947 0.998679 32.235844 90.079530 0.625537 0.367045 -1.129539 0.092858 -0.003130 0.038091 0.100416 0.036258 0.006423 -0.086026 -0.035907 -0.110618 -0.100358 -0.000265 0.100624 13.809930 24.025105 -0.685782 3.050931 8.224806 0.096764 9.179880 0.000005 77 O 12.978741 4.375926 4.297536 -0.752728 52.568574 0.82720813E+03 0.22201023E+05 11.418814 9.114889 -0.292707 1.914903 0.995014 31.478181 88.120550 0.605939 0.376634 -1.122701 -0.050581 -0.015221 -0.010874 0.053929 0.006289 0.005879 0.000602 -0.008976 0.004167 -0.010576 0.001798 0.008778 13.799562 16.879692 7.087428 3.409752 13.438165 2.240152 11.080828 0.000004 78 O 13.804282 6.803293 2.951137 -0.604301 34.649751 0.55167546E+03 0.13363664E+05 8.485868 7.288439 0.353779 2.146802 0.996874 28.550231 75.626907 0.700241 0.361091 -1.135986 -0.010379 0.025074 -0.035603 0.044766 0.032410 -0.065054 0.057018 0.019316 -0.173749 -0.121203 0.049427 0.071776 9.686247 8.170505 -0.355883 -2.665266 6.860997 1.630868 14.027239 0.000005 79 O 12.708505 7.133057 5.625793 -0.584061 34.622744 0.54157004E+03 0.13049188E+05 8.459880 7.233176 0.267054 2.134245 0.996253 27.904559 73.550651 0.701686 0.362272 -1.135859 -0.044320 0.040136 -0.003598 0.059901 0.043946 0.018739 -0.012133 -0.127604 0.163339 -0.107552 0.046847 0.060705 9.464138 8.318809 -0.204399 -0.686033 7.813181 3.613762 12.260424 0.000006 80 O 13.890675 4.793597 7.076401 -0.679366 44.737605 0.69908604E+03 0.17937210E+05 10.044485 8.239929 0.171233 2.072297 0.996641 29.882364 81.019653 0.655442 0.364206 -1.135455 -0.050435 0.005117 0.086834 0.100548 -0.042190 0.000720 0.012784 0.113094 0.053826 -0.081067 0.019225 0.061842 11.555979 9.306152 -0.262317 3.850072 10.425002 -3.650033 14.936783 0.000004 81 O 4.802851 5.514390 2.786913 -0.671325 34.074635 0.54864657E+03 0.13242703E+05 8.215417 7.143066 0.558121 2.191641 0.998712 29.354418 77.059275 0.727636 0.348745 -1.148446 0.014431 0.023819 -0.076399 0.081317 0.002386 0.065998 -0.015678 -0.004030 -0.225978 -0.107637 0.040492 0.067145 9.013563 9.363020 -2.037047 2.977078 6.730290 -1.751078 10.947380 0.000008 82 O 15.043675 5.462726 8.892832 -0.633703 42.974099 0.62341197E+03 0.15578544E+05 9.869103 7.815252 0.164307 2.080294 0.996935 29.184858 78.659883 0.667133 0.367402 -1.130459 -0.032046 -0.053619 0.010281 0.063306 -0.022461 -0.011762 0.058843 0.110770 -0.031551 -0.093272 0.019599 0.073673 11.867987 9.477544 5.449404 2.634038 16.543103 3.581446 9.583315 0.000006 83 O 14.103081 7.613684 7.277181 -0.749084 52.545607 0.80624880E+03 0.21508173E+05 11.247038 8.883381 -0.055193 1.964947 0.998679 32.235844 90.079532 0.625537 0.367045 -1.129539 -0.092858 0.003130 -0.038091 0.100416 0.036258 0.006423 -0.086026 -0.035907 -0.110618 -0.100358 -0.000265 0.100624 13.809931 24.025106 -0.685782 3.050931 8.224806 0.096764 9.179880 0.000005 84 O 6.916410 9.041427 9.342404 -0.752728 52.568579 0.82720821E+03 0.22201025E+05 11.418815 9.114889 -0.292707 1.914903 0.995014 31.478182 88.120555 0.605939 0.376634 -1.122701 0.050581 0.015221 0.010874 0.053929 0.006290 0.005879 0.000602 -0.008976 0.004168 -0.010576 0.001798 0.008778 13.799563 16.879694 7.087428 3.409752 13.438166 2.240152 11.080829 0.000004 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 0.000368 The total net atomic charge of the unit cell is 0.000003 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= 104538 The rms potential error without charges in kcal/mol is= 3.06361 The rms potential error with partial charges in kcal/mol is= 1.40657 The RRMSE value at monopole order= 0.45912 The rms potential error with partial charges and cloud penetration in kcal/mol is= 1.41489 The RRMSE value at monopole order with cloud penetration is= 0.46184 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.33625 The RRMSE value at dipole order= 0.10976 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.32480 The RRMSE value at dipole order with cloud penetration= 0.10602 ****************************************************** 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.