66 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 9.551500 0.000000 0.000000 }, { -1.378769 9.451463 0.000000 }, { -0.727785 -0.841657 15.349724 }] Ho -1.815852 8.726178 11.512293 2.248409 Ho 9.260798 -0.116372 3.837431 2.248413 P 2.843114 -0.126349 9.902414 1.243761 P 4.412755 8.681858 10.047008 1.228135 P 7.616486 5.393880 13.122172 1.243762 P -0.872890 2.569205 12.977578 1.228135 P 4.601832 8.736155 5.447310 1.243762 P 3.032191 -0.072052 5.302716 1.228135 P -0.171540 3.215926 2.227552 1.243761 P 8.317836 6.040601 2.372146 1.228135 H 2.375268 7.235988 11.291257 0.374714 H 3.681721 0.884339 12.485466 0.175829 H 5.232495 0.499489 12.557609 0.171812 H 4.716657 1.539953 11.457034 0.164922 H 0.263724 4.794064 11.733329 0.374715 H 6.737437 4.418162 10.539120 0.175830 H 7.342111 2.939183 10.466977 0.171812 H 6.238083 3.299426 11.567552 0.164922 H 5.069678 1.373818 4.058467 0.374715 H 3.763225 7.725467 2.864258 0.175829 H 2.212451 8.110317 2.792115 0.171811 H 2.728289 7.069853 3.892690 0.164921 H 7.181222 3.815742 3.616395 0.374715 H 0.707509 4.191644 4.810604 0.175830 H 0.102835 5.670623 4.882747 0.171812 H 1.206863 5.310380 3.782172 0.164922 Ru 4.675663 0.725513 7.704640 0.982684 Ru 7.765860 4.299213 -0.029778 0.982690 Ru 2.769283 7.884293 7.645084 0.982689 Ru 0.406871 5.152250 0.029778 0.982677 C 4.255507 -0.407234 10.995007 -0.142916 C 4.492987 0.728989 11.957435 -0.447596 C 8.098309 4.036825 12.029579 -0.142917 C 7.008267 3.637817 11.067151 -0.447595 C 3.189439 9.017040 4.354717 -0.142917 C 2.951959 7.880817 3.392289 -0.447595 C -0.653363 4.572981 3.320145 -0.142918 C 0.436679 4.971989 4.282573 -0.447594 O 3.212162 1.063717 9.007218 -0.642126 O 1.261923 8.104617 8.998008 -0.714293 O 1.621862 0.088387 10.712572 -0.853935 O 6.035576 0.493734 9.180670 -0.685025 O 4.092086 7.478372 9.111596 -0.663673 O 5.536269 8.399601 10.961238 -0.825429 O 2.542076 7.872942 11.826962 -0.491079 O 6.492156 4.856910 14.017368 -0.642123 O -0.756520 5.770361 14.026578 -0.714293 O 7.227709 6.571344 12.312014 -0.853932 O 7.463732 2.145344 13.843916 -0.685020 O 0.271702 3.060239 13.912990 -0.663674 O -0.431408 1.498201 12.063348 -0.825428 O -0.342481 4.537059 11.197624 -0.491078 O 4.232784 7.546089 6.342506 -0.642123 O 6.183023 0.505189 6.351716 -0.714296 O 5.823084 8.521419 4.637152 -0.853934 O 1.409370 8.116072 6.169054 -0.685021 O 3.352860 1.131434 6.238128 -0.663677 O 1.908677 0.210205 4.388486 -0.825429 O 4.902870 0.736864 3.522762 -0.491077 O 0.952790 3.752896 1.332356 -0.642124 O 8.201466 2.839445 1.323146 -0.714291 O 0.217237 2.038462 3.037710 -0.853932 O -0.018786 6.464462 1.505808 -0.685022 O 7.173244 5.549567 1.436734 -0.663673 O 7.876354 7.111605 3.286376 -0.825427 O 7.787427 4.072747 4.152100 -0.491077 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 Ho -1.815852 8.726178 11.512293 2.248409 70.793189 0.13034122E+04 0.35723679E+05 11.117151 9.433089 2.755970 2.694810 0.996859 63.393495 132.493079 0.872920 0.256010 -1.356532 -0.007308 0.006322 -0.000000 0.009663 -0.042630 0.020236 0.023402 0.012437 0.684836 -0.159688 -0.071058 0.230746 12.888726 15.021762 1.446360 -0.493484 15.443738 -0.570699 8.200679 -0.001695 2 Ho 9.260798 -0.116372 3.837431 2.248413 70.793159 0.13034116E+04 0.35723658E+05 11.117148 9.433086 2.755974 2.694811 0.996859 63.393492 132.493061 0.872920 0.256010 -1.356532 0.007310 -0.006321 0.000001 0.009664 -0.042630 0.020236 0.023402 0.012437 0.684837 -0.159688 -0.071058 0.230746 12.888721 15.021754 1.446358 -0.493484 15.443733 -0.570700 8.200676 -0.001692 3 P 2.843114 -0.126349 9.902414 1.243761 75.106608 0.13771122E+04 0.42721121E+05 14.237976 11.570800 0.026130 1.788561 0.999379 51.845240 165.189480 0.541557 0.364577 -1.112295 -0.171706 0.088028 -0.012173 0.193340 -0.031925 0.053859 0.048220 -0.238739 -0.002988 -0.148295 0.010892 0.137403 16.507675 20.421222 -0.748121 -4.878733 10.690839 0.913357 18.410965 0.002889 4 P 4.412755 8.681858 10.047008 1.228135 75.615836 0.14256890E+04 0.44516159E+05 14.238794 11.754236 0.078342 1.801239 0.999266 51.971439 164.954240 0.539781 0.363409 -1.115611 0.161803 -0.067228 0.023861 0.176831 0.002438 -0.036323 -0.016516 -0.297473 0.076549 -0.168303 0.029705 0.138598 16.339739 19.131575 -1.618129 5.379416 11.523322 -0.760401 18.364321 0.002807 5 P 7.616486 5.393880 13.122172 1.243762 75.106575 0.13771118E+04 0.42721100E+05 14.237963 11.570792 0.026135 1.788563 0.999379 51.845223 165.189340 0.541558 0.364576 -1.112296 -0.111893 0.157202 0.012172 0.193341 0.003508 0.039940 0.060258 0.247031 -0.002995 -0.148297 0.010891 0.137405 16.507659 11.107314 -2.106825 1.608049 20.004731 -4.695793 18.410930 0.002890 6 P -0.872890 2.569205 12.977578 1.228135 75.615834 0.14256892E+04 0.44516160E+05 14.238784 11.754228 0.078348 1.801241 0.999266 51.971445 164.954184 0.539782 0.363408 -1.115612 0.089880 -0.150406 -0.023861 0.176832 0.044828 -0.011099 -0.038328 0.283685 0.076544 -0.168304 0.029704 0.138600 16.339728 12.144120 -2.637448 -1.528949 18.510764 5.213308 18.364299 0.002807 7 P 4.601832 8.736155 5.447310 1.243762 75.106551 0.13771112E+04 0.42721081E+05 14.237969 11.570796 0.026130 1.788561 0.999379 51.845220 165.189403 0.541557 0.364577 -1.112295 0.171706 -0.088030 0.012173 0.193340 -0.031925 0.053860 0.048219 -0.238738 -0.002989 -0.148295 0.010892 0.137403 16.507665 20.421206 -0.748123 -4.878725 10.690836 0.913360 18.410954 0.002890 8 P 3.032191 -0.072052 5.302716 1.228135 75.615850 0.14256893E+04 0.44516168E+05 14.238796 11.754237 0.078342 1.801239 0.999266 51.971447 164.954275 0.539781 0.363409 -1.115611 -0.161804 0.067227 -0.023861 0.176831 0.002438 -0.036323 -0.016516 -0.297474 0.076548 -0.168304 0.029705 0.138599 16.339742 19.131579 -1.618127 5.379418 11.523323 -0.760396 18.364324 0.002807 9 P -0.171540 3.215926 2.227552 1.243761 75.106578 0.13771117E+04 0.42721096E+05 14.237961 11.570789 0.026135 1.788563 0.999379 51.845230 165.189352 0.541558 0.364576 -1.112296 0.111893 -0.157202 -0.012172 0.193341 0.003507 0.039940 0.060257 0.247033 -0.002996 -0.148297 0.010891 0.137406 16.507656 11.107313 -2.106824 1.608046 20.004725 -4.695792 18.410929 0.002891 10 P 8.317836 6.040601 2.372146 1.228135 75.615823 0.14256892E+04 0.44516157E+05 14.238783 11.754228 0.078349 1.801241 0.999266 51.971438 164.954154 0.539782 0.363408 -1.115612 -0.089880 0.150406 0.023861 0.176832 0.044829 -0.011099 -0.038328 0.283684 0.076544 -0.168304 0.029704 0.138600 16.339725 12.144118 -2.637448 -1.528953 18.510764 5.213302 18.364294 0.002808 11 H 2.375268 7.235988 11.291257 0.374714 0.541021 0.35094518E+01 0.28501737E+02 1.176544 1.160825 -1.193048 2.462649 0.999834 2.354591 6.324605 0.523780 1.439877 -0.677165 -0.004346 -0.032403 -0.015945 0.036375 0.010230 0.001771 0.003423 -0.042630 -0.006413 -0.022621 -0.002600 0.025221 1.176285 1.058356 0.115369 0.033779 1.364089 0.119347 1.106411 0.000264 12 H 3.681721 0.884339 12.485466 0.175829 0.922337 0.66084743E+01 0.61010904E+02 1.505272 1.455019 -0.746276 2.553320 0.999918 2.932554 7.613811 0.552246 1.201343 -0.730131 -0.017902 -0.001589 0.008246 0.019774 -0.001928 -0.002177 0.003283 0.003890 -0.005584 -0.004768 -0.000542 0.005310 1.521210 1.818886 -0.088835 -0.331977 1.277519 0.099744 1.467224 0.000089 13 H 5.232495 0.499489 12.557609 0.171812 1.030828 0.77243551E+01 0.75082008E+02 1.699275 1.634605 -0.919687 2.470333 0.998607 3.236166 8.980451 0.485778 1.297163 -0.707362 0.012128 -0.010552 0.013247 0.020831 -0.002553 0.005700 -0.000076 -0.005274 0.006421 -0.007692 0.001603 0.006089 1.724647 1.960053 -0.053091 0.454949 1.459999 -0.033534 1.753889 0.000035 14 H 4.716657 1.539953 11.457034 0.164922 0.971787 0.72900137E+01 0.69840986E+02 1.623633 1.578305 -0.973959 2.433997 0.998192 3.276587 9.026442 0.498929 1.281401 -0.709540 0.001448 0.014570 -0.013684 0.020041 -0.000227 -0.001256 -0.004135 -0.013157 0.000611 -0.006981 -0.001558 0.008539 1.636814 1.457866 0.270014 -0.078774 1.954805 -0.253732 1.497771 0.000099 15 H 0.263724 4.794064 11.733329 0.374715 0.541019 0.35094353E+01 0.28501560E+02 1.176540 1.160821 -1.193046 2.462650 0.999834 2.354583 6.324571 0.523782 1.439874 -0.677166 0.031437 0.008979 0.015945 0.036375 0.015893 0.003132 0.002247 0.035008 -0.006412 -0.022621 -0.002600 0.025221 1.176281 1.324756 0.154231 0.113222 1.097681 0.050654 1.106407 0.000264 16 H 6.737437 4.418162 10.539120 0.175830 0.922331 0.66084082E+01 0.61010058E+02 1.505256 1.455004 -0.746274 2.553320 0.999918 2.932538 7.613721 0.552254 1.201331 -0.730133 -0.001012 0.017944 -0.008246 0.019774 -0.002403 0.003562 -0.001680 -0.002626 -0.005583 -0.004768 -0.000542 0.005310 1.521193 1.314164 -0.162457 0.146618 1.782206 -0.314097 1.467208 0.000089 17 H 7.342111 2.939183 10.466977 0.171812 1.030821 0.77242667E+01 0.75080750E+02 1.699248 1.634581 -0.919690 2.470331 0.998607 3.236140 8.980283 0.485789 1.297140 -0.707367 0.012192 -0.010478 -0.013247 0.020831 -0.001693 -0.000899 0.005629 0.006513 0.006422 -0.007691 0.001602 0.006089 1.724620 1.485565 -0.122302 -0.098854 1.934433 0.445332 1.753861 0.000034 18 H 6.238083 3.299426 11.567552 0.164922 0.971785 0.72900011E+01 0.69840832E+02 1.623631 1.578304 -0.974023 2.433967 0.998191 3.276583 9.026427 0.498930 1.281400 -0.709540 -0.014208 -0.003536 0.013684 0.020041 0.001662 -0.003911 -0.001839 0.012738 0.000610 -0.006981 -0.001558 0.008539 1.636812 1.867311 0.329744 -0.239703 1.545356 -0.114575 1.497769 0.000099 19 H 5.069678 1.373818 4.058467 0.374715 0.541020 0.35094452E+01 0.28501678E+02 1.176544 1.160825 -1.193046 2.462650 0.999834 2.354590 6.324607 0.523779 1.439880 -0.677165 0.004346 0.032403 0.015945 0.036375 0.010230 0.001771 0.003423 -0.042630 -0.006412 -0.022621 -0.002600 0.025221 1.176285 1.058356 0.115369 0.033779 1.364089 0.119347 1.106410 0.000264 20 H 3.763225 7.725467 2.864258 0.175829 0.922338 0.66084886E+01 0.61011084E+02 1.505276 1.455022 -0.746276 2.553320 0.999918 2.932556 7.613825 0.552245 1.201346 -0.730130 0.017902 0.001589 -0.008246 0.019774 -0.001928 -0.002177 0.003283 0.003890 -0.005585 -0.004769 -0.000542 0.005310 1.521213 1.818890 -0.088835 -0.331978 1.277521 0.099744 1.467227 0.000090 21 H 2.212451 8.110317 2.792115 0.171811 1.030827 0.77243415E+01 0.75081820E+02 1.699271 1.634602 -0.919682 2.470335 0.998607 3.236163 8.980430 0.485779 1.297161 -0.707362 -0.012128 0.010552 -0.013247 0.020831 -0.002553 0.005700 -0.000076 -0.005274 0.006421 -0.007692 0.001602 0.006089 1.724644 1.960049 -0.053091 0.454947 1.459997 -0.033534 1.753885 0.000035 22 H 2.728289 7.069853 3.892690 0.164921 0.971788 0.72900217E+01 0.69841078E+02 1.623634 1.578306 -0.973960 2.433996 0.998192 3.276588 9.026444 0.498929 1.281400 -0.709540 -0.001448 -0.014570 0.013684 0.020041 -0.000226 -0.001256 -0.004135 -0.013157 0.000611 -0.006981 -0.001558 0.008539 1.636815 1.457866 0.270015 -0.078774 1.954806 -0.253733 1.497772 0.000099 23 H 7.181222 3.815742 3.616395 0.374715 0.541020 0.35094381E+01 0.28501595E+02 1.176542 1.160822 -1.193047 2.462650 0.999834 2.354585 6.324583 0.523781 1.439876 -0.677165 -0.031437 -0.008978 -0.015945 0.036375 0.015893 0.003132 0.002247 0.035008 -0.006413 -0.022621 -0.002600 0.025221 1.176283 1.324758 0.154231 0.113222 1.097682 0.050653 1.106408 0.000264 24 H 0.707509 4.191644 4.810604 0.175830 0.922331 0.66084132E+01 0.61010116E+02 1.505257 1.455004 -0.746276 2.553320 0.999918 2.932539 7.613724 0.552254 1.201331 -0.730133 0.001012 -0.017944 0.008246 0.019774 -0.002403 0.003563 -0.001680 -0.002626 -0.005582 -0.004768 -0.000542 0.005310 1.521193 1.314165 -0.162458 0.146618 1.782207 -0.314097 1.467209 0.000089 25 H 0.102835 5.670623 4.882747 0.171812 1.030822 0.77242744E+01 0.75080830E+02 1.699248 1.634581 -0.919691 2.470330 0.998607 3.236141 8.980281 0.485790 1.297138 -0.707367 -0.012192 0.010478 0.013247 0.020831 -0.001693 -0.000899 0.005629 0.006513 0.006423 -0.007691 0.001602 0.006089 1.724619 1.485564 -0.122302 -0.098854 1.934433 0.445332 1.753861 0.000034 26 H 1.206863 5.310380 3.782172 0.164922 0.971784 0.72899877E+01 0.69840672E+02 1.623630 1.578302 -0.974018 2.433969 0.998191 3.276580 9.026417 0.498930 1.281401 -0.709540 0.014208 0.003536 -0.013684 0.020041 0.001662 -0.003911 -0.001839 0.012738 0.000611 -0.006981 -0.001558 0.008538 1.636811 1.867310 0.329744 -0.239703 1.545355 -0.114575 1.497768 0.000099 27 Ru 4.675663 0.725513 7.704640 0.982684 123.036284 0.28131733E+04 0.95826976E+05 16.592795 14.320272 2.006022 2.308188 0.999053 78.532316 198.596410 0.657775 0.273361 -1.301433 0.102106 0.452094 0.010094 0.463591 -0.059299 0.014927 -0.000926 0.259269 -0.191383 -0.110768 -0.064596 0.175364 19.204623 17.416865 -0.964299 -0.157995 10.561950 0.097802 29.635053 1.376866 28 Ru 7.765860 4.299213 -0.029778 0.982690 123.035547 0.28131536E+04 0.95826216E+05 16.592833 14.320309 2.006015 2.308186 0.999053 78.531496 198.594785 0.657768 0.273365 -1.301428 -0.432621 -0.166298 -0.010093 0.463592 -0.093872 -0.003072 0.014637 -0.214600 -0.191355 -0.110786 -0.064587 0.175373 19.204663 10.980295 -1.903266 0.119590 16.998592 -0.142225 29.635101 1.376883 29 Ru 2.769283 7.884293 7.645084 0.982689 123.035592 0.28131553E+04 0.95826291E+05 16.592837 14.320314 2.006008 2.308184 0.999053 78.531534 198.594902 0.657768 0.273365 -1.301428 -0.102106 -0.452087 -0.010093 0.463584 -0.059311 0.014926 -0.000928 0.259323 -0.191312 -0.110809 -0.064573 0.175382 19.204668 17.416901 -0.964299 -0.157998 10.561981 0.097803 29.635122 1.376888 30 Ru 0.406871 5.152250 0.029778 0.982677 123.036922 0.28131922E+04 0.95827752E+05 16.592815 14.320288 2.006028 2.308189 0.999053 78.532733 198.597433 0.657777 0.273360 -1.301435 0.432626 0.166299 0.010094 0.463597 -0.093858 -0.003071 0.014637 -0.214571 -0.191398 -0.110758 -0.064601 0.175360 19.204643 10.980280 -1.903266 0.119587 16.998577 -0.142219 29.635072 1.376868 31 C 4.255507 -0.407234 10.995007 -0.142916 33.740527 0.60312472E+03 0.15213828E+05 9.059239 8.199947 -0.285376 1.891249 0.995741 29.977703 85.998935 0.580803 0.418067 -1.075368 -0.008762 -0.008896 0.246984 0.247300 0.033726 -0.004998 -0.033835 -0.196197 -0.051995 -0.095074 -0.025788 0.120862 9.735919 10.265259 0.712061 0.566007 9.269311 1.049275 9.673186 -0.000722 32 C 4.492987 0.728989 11.957435 -0.447596 26.154690 0.43579637E+03 0.10276998E+05 7.521400 6.799098 0.035762 1.979057 0.997697 31.758827 92.180414 0.652940 0.397787 -1.073801 -0.023797 -0.081833 -0.044813 0.096287 0.005733 0.011743 0.019656 -0.089436 -0.010010 -0.046264 -0.007851 0.054115 7.862938 7.663494 0.963441 0.696375 8.094005 1.737320 7.831317 0.001255 33 C 8.098309 4.036825 12.029579 -0.142917 33.740581 0.60312619E+03 0.15213871E+05 9.059244 8.199955 -0.285379 1.891248 0.995741 29.977722 85.998954 0.580803 0.418067 -1.075368 0.007538 0.009955 -0.246985 0.247301 0.060345 -0.032759 -0.009829 0.168751 -0.051998 -0.095073 -0.025789 0.120862 9.735922 9.086640 0.540120 0.956585 10.447940 0.711540 9.673185 -0.000722 34 C 7.008267 3.637817 11.067151 -0.447595 26.154659 0.43579559E+03 0.10276968E+05 7.521381 6.799085 0.035758 1.979056 0.997697 31.758776 92.180031 0.652942 0.397786 -1.073803 0.077541 0.035361 0.044813 0.096287 0.018270 0.017754 0.014457 0.082434 -0.010006 -0.046265 -0.007850 0.054114 7.862916 7.809784 0.984790 1.618599 7.947669 0.939861 7.831296 0.001254 35 C 3.189439 9.017040 4.354717 -0.142917 33.740536 0.60312493E+03 0.15213835E+05 9.059242 8.199949 -0.285377 1.891249 0.995741 29.977712 85.998977 0.580802 0.418067 -1.075368 0.008762 0.008896 -0.246984 0.247300 0.033726 -0.004998 -0.033835 -0.196197 -0.051996 -0.095074 -0.025788 0.120862 9.735922 10.265261 0.712061 0.566006 9.269315 1.049277 9.673189 -0.000723 36 C 2.951959 7.880817 3.392289 -0.447595 26.154667 0.43579582E+03 0.10276981E+05 7.521395 6.799093 0.035765 1.979058 0.997697 31.758807 92.180331 0.652940 0.397787 -1.073802 0.023797 0.081833 0.044813 0.096287 0.005733 0.011744 0.019656 -0.089436 -0.010011 -0.046264 -0.007851 0.054115 7.862933 7.663488 0.963439 0.696371 8.094000 1.737318 7.831309 0.001256 37 C -0.653363 4.572981 3.320145 -0.142918 33.740583 0.60312621E+03 0.15213873E+05 9.059247 8.199957 -0.285381 1.891247 0.995741 29.977731 85.999006 0.580802 0.418067 -1.075368 -0.007538 -0.009955 0.246985 0.247300 0.060345 -0.032759 -0.009829 0.168751 -0.051998 -0.095073 -0.025789 0.120862 9.735925 9.086643 0.540122 0.956582 10.447944 0.711538 9.673188 -0.000722 38 C 0.436679 4.971989 4.282573 -0.447594 26.154640 0.43579519E+03 0.10276956E+05 7.521377 6.799081 0.035760 1.979056 0.997697 31.758760 92.179963 0.652942 0.397786 -1.073803 -0.077540 -0.035361 -0.044813 0.096286 0.018269 0.017755 0.014457 0.082435 -0.010005 -0.046265 -0.007849 0.054115 7.862912 7.809779 0.984789 1.618597 7.947665 0.939859 7.831290 0.001254 39 O 3.212162 1.063717 9.007218 -0.642126 31.696880 0.57245263E+03 0.13975926E+05 7.927914 7.405391 0.223160 2.101449 0.999158 28.611485 75.735307 0.698357 0.359242 -1.139056 -0.033066 0.072676 -0.035625 0.087432 0.010513 -0.055331 -0.010672 0.068139 0.091804 -0.051097 -0.030938 0.082035 8.328914 7.500118 0.296370 -2.447763 7.227150 -1.499830 10.259475 0.032376 40 O 1.261923 8.104617 8.998008 -0.714293 39.821761 0.76635343E+03 0.20223760E+05 9.447027 8.728040 -0.161718 1.938214 0.998850 31.667581 88.550613 0.622641 0.372765 -1.123088 -0.042361 -0.052688 -0.065346 0.094024 -0.032570 -0.002607 0.047478 -0.050650 0.070936 -0.058737 -0.012997 0.071734 10.015469 8.829989 0.305133 -2.074158 8.555820 2.764224 12.660598 0.029510 41 O 1.621862 0.088387 10.712572 -0.853935 58.154442 0.84449428E+03 0.22708600E+05 12.043963 9.052374 0.011613 1.990157 0.998140 32.570772 90.304123 0.625969 0.363881 -1.136093 0.071244 0.147859 -0.014639 0.164779 -0.020872 0.002005 0.033452 -0.090215 -0.006404 -0.050813 -0.015341 0.066154 15.029013 23.739548 -2.154486 -9.495559 8.167403 1.599247 13.180089 -0.002897 42 O 6.035576 0.493734 9.180670 -0.685025 37.735223 0.72387015E+03 0.18769183E+05 9.026307 8.426356 0.005852 2.008649 0.998522 30.471827 83.540140 0.642201 0.367833 -1.130619 0.027939 0.062711 -0.044617 0.081878 -0.021648 0.011355 -0.043000 -0.054070 0.142204 -0.058495 -0.018672 0.077168 9.548440 8.088398 0.581605 1.931441 8.444391 -1.897240 12.112531 0.029643 43 O 4.092086 7.478372 9.111596 -0.663673 34.152941 0.62479993E+03 0.15591754E+05 8.354163 7.745238 0.168382 2.068888 0.999197 29.498041 78.949402 0.681698 0.360048 -1.138386 0.031353 -0.078352 -0.037846 0.092490 0.010436 0.055010 0.016086 0.023572 0.133620 -0.044502 -0.037207 0.081709 8.832499 7.455896 0.021500 2.543558 7.863650 1.525311 11.177952 0.028761 44 O 5.536269 8.399601 10.961238 -0.825429 54.665305 0.80866681E+03 0.21509067E+05 11.559215 8.880049 -0.027251 1.994871 0.997165 31.747079 87.518205 0.629741 0.365673 -1.134790 -0.111202 -0.096132 0.041773 0.152814 -0.004181 -0.005680 -0.022801 -0.120217 0.025652 -0.065132 0.000071 0.065061 14.132876 20.468966 -3.038377 8.731113 8.848366 -2.121669 13.081298 -0.002649 45 O 2.542076 7.872942 11.826962 -0.491079 21.741947 0.36438878E+03 0.79952482E+04 6.093239 5.823293 0.232496 2.151035 0.997711 25.750416 65.928808 0.799900 0.348982 -1.140307 0.061329 0.115381 -0.060092 0.143823 0.086520 0.002591 -0.018033 -0.352932 -0.112837 -0.178040 -0.038436 0.216476 6.190562 4.964024 1.285821 -0.373243 7.826133 -1.069281 5.781530 0.002443 46 O 6.492156 4.856910 14.017368 -0.642123 31.696850 0.57245233E+03 0.13975921E+05 7.927928 7.405406 0.223146 2.101448 0.999158 28.611380 75.735107 0.698354 0.359244 -1.139055 -0.076690 0.022232 0.035625 0.087434 0.000343 -0.002574 -0.056290 -0.071309 0.091806 -0.051099 -0.030936 0.082035 8.328929 7.148187 0.245029 -1.130786 7.579113 -2.638634 10.259487 0.032380 47 O -0.756520 5.770361 14.026578 -0.714293 39.821938 0.76635742E+03 0.20223891E+05 9.447053 8.728062 -0.161692 1.938221 0.998850 31.667653 88.550877 0.622640 0.372765 -1.123088 0.046026 0.049524 0.065346 0.094027 -0.023975 0.047357 0.004270 0.067152 0.070930 -0.058734 -0.013001 0.071735 10.015498 8.474389 0.253254 3.034691 8.911475 -1.653426 12.660630 0.029513 48 O 7.227709 6.571344 12.312014 -0.853932 58.154219 0.84449035E+03 0.22708467E+05 12.043934 9.052354 0.011618 1.990160 0.998140 32.570694 90.303835 0.625970 0.363881 -1.136093 -0.136027 -0.091840 0.014640 0.164779 -0.007116 0.032813 0.006814 0.098382 -0.006407 -0.050813 -0.015341 0.066155 15.028976 9.107356 -4.289001 2.953185 22.799513 -9.165234 13.180059 -0.002897 49 O 7.463732 2.145344 13.843916 -0.685020 37.734960 0.72386416E+03 0.18768991E+05 9.026278 8.426332 0.005847 2.008650 0.998522 30.471663 83.539643 0.642201 0.367834 -1.130618 -0.058021 -0.036702 0.044617 0.081879 -0.013025 -0.044189 0.005028 0.064183 0.142203 -0.058495 -0.018672 0.077167 9.548407 8.270803 0.608219 -2.156163 8.261942 1.637335 12.112476 0.029645 50 O 0.271702 3.060239 13.912990 -0.663674 34.153262 0.62480696E+03 0.15591976E+05 8.354219 7.745285 0.168402 2.068893 0.999198 29.498166 78.949887 0.681696 0.360048 -1.138386 0.082061 -0.019711 0.037846 0.092492 0.006637 0.007974 0.056760 -0.028545 0.133618 -0.044510 -0.037201 0.081711 8.832562 7.849062 0.078845 1.142179 7.470586 2.737127 11.178037 0.028763 51 O -0.431408 1.498201 12.063348 -0.825428 54.665263 0.80866622E+03 0.21509047E+05 11.559211 8.880046 -0.027256 1.994870 0.997165 31.747054 87.518117 0.629741 0.365673 -1.134790 0.079072 0.123912 -0.041773 0.152813 0.013165 -0.021741 -0.008912 0.117596 0.025649 -0.065131 0.000070 0.065060 14.132873 9.958506 -4.571628 -3.359793 19.358817 8.333404 13.081296 -0.002649 52 O -0.342481 4.537059 11.197624 -0.491078 21.741693 0.36438308E+03 0.79950876E+04 6.093169 5.823227 0.232500 2.151036 0.997712 25.750354 65.928384 0.799909 0.348980 -1.140309 -0.105319 -0.077342 0.060091 0.143823 0.133327 -0.018219 -0.000038 0.288790 -0.112828 -0.178042 -0.038433 0.216475 6.190490 7.399077 1.641034 -1.004178 5.390930 -0.523674 5.781465 0.002441 53 O 4.232784 7.546089 6.342506 -0.642123 31.696708 0.57244891E+03 0.13975814E+05 7.927894 7.405374 0.223140 2.101446 0.999158 28.611364 75.734955 0.698356 0.359243 -1.139056 0.033070 -0.072675 0.035625 0.087432 0.010513 -0.055328 -0.010673 0.068146 0.091808 -0.051101 -0.030933 0.082035 8.328892 7.500098 0.296370 -2.447752 7.227135 -1.499826 10.259443 0.032380 54 O 6.183023 0.505189 6.351716 -0.714296 39.822028 0.76635970E+03 0.20223966E+05 9.447063 8.728071 -0.161702 1.938217 0.998850 31.667716 88.551074 0.622640 0.372765 -1.123089 0.042360 0.052690 0.065347 0.094026 -0.032569 -0.002609 0.047478 -0.050654 0.070933 -0.058736 -0.013000 0.071735 10.015510 8.830026 0.305134 -2.074171 8.555849 2.764236 12.660655 0.029509 55 O 5.823084 8.521419 4.637152 -0.853934 58.154367 0.84449317E+03 0.22708562E+05 12.043951 9.052367 0.011619 1.990159 0.998140 32.570756 90.304051 0.625969 0.363881 -1.136093 -0.071244 -0.147859 0.014639 0.164780 -0.020872 0.002006 0.033453 -0.090216 -0.006403 -0.050813 -0.015341 0.066154 15.028996 23.739516 -2.154487 -9.495546 8.167397 1.599247 13.180074 -0.002897 56 O 1.409370 8.116072 6.169054 -0.685021 37.734982 0.72386458E+03 0.18769003E+05 9.026275 8.426329 0.005835 2.008645 0.998522 30.471700 83.539727 0.642202 0.367833 -1.130618 -0.027941 -0.062709 0.044617 0.081876 -0.021650 0.011353 -0.043000 -0.054065 0.142206 -0.058495 -0.018672 0.077167 9.548404 8.088368 0.581603 1.931429 8.444366 -1.897232 12.112479 0.029645 57 O 3.352860 1.131434 6.238128 -0.663677 34.153179 0.62480524E+03 0.15591919E+05 8.354196 7.745266 0.168398 2.068891 0.999198 29.498177 78.949839 0.681698 0.360047 -1.138386 -0.031350 0.078354 0.037847 0.092491 0.010436 0.055013 0.016085 0.023565 0.133620 -0.044507 -0.037203 0.081710 8.832536 7.455926 0.021499 2.543573 7.863678 1.525317 11.178004 0.028756 58 O 1.908677 0.210205 4.388486 -0.825429 54.665309 0.80866686E+03 0.21509069E+05 11.559214 8.880048 -0.027252 1.994871 0.997165 31.747083 87.518210 0.629741 0.365672 -1.134790 0.111202 0.096132 -0.041773 0.152814 -0.004181 -0.005680 -0.022801 -0.120217 0.025652 -0.065131 0.000071 0.065061 14.132876 20.468966 -3.038374 8.731114 8.848364 -2.121666 13.081298 -0.002650 59 O 4.902870 0.736864 3.522762 -0.491077 21.741974 0.36438944E+03 0.79952668E+04 6.093245 5.823299 0.232498 2.151036 0.997711 25.750429 65.928867 0.799899 0.348983 -1.140307 -0.061329 -0.115381 0.060092 0.143823 0.086520 0.002592 -0.018033 -0.352932 -0.112838 -0.178040 -0.038436 0.216477 6.190569 4.964029 1.285822 -0.373243 7.826141 -1.069284 5.781537 0.002443 60 O 0.952790 3.752896 1.332356 -0.642124 31.697000 0.57245554E+03 0.13976017E+05 7.927944 7.405419 0.223164 2.101451 0.999158 28.611492 75.735424 0.698354 0.359243 -1.139055 0.076691 -0.022229 -0.035624 0.087434 0.000343 -0.002572 -0.056294 -0.071305 0.091803 -0.051097 -0.030940 0.082037 8.328946 7.148199 0.245029 -1.130788 7.579128 -2.638642 10.259511 0.032380 61 O 8.201466 2.839445 1.323146 -0.714291 39.821821 0.76635482E+03 0.20223809E+05 9.447048 8.728058 -0.161708 1.938218 0.998850 31.667554 88.550618 0.622639 0.372766 -1.123087 -0.046024 -0.049524 -0.065347 0.094027 -0.023978 0.047357 0.004273 0.067151 0.070935 -0.058738 -0.012997 0.071735 10.015492 8.474386 0.253254 3.034689 8.911469 -1.653424 12.660622 0.029513 62 O 0.217237 2.038462 3.037710 -0.853932 58.154290 0.84449150E+03 0.22708506E+05 12.043945 9.052361 0.011617 1.990159 0.998140 32.570712 90.303910 0.625969 0.363881 -1.136093 0.136027 0.091840 -0.014640 0.164780 -0.007116 0.032812 0.006814 0.098382 -0.006408 -0.050813 -0.015341 0.066154 15.028990 9.107364 -4.289006 2.953189 22.799535 -9.165245 13.180072 -0.002896 63 O -0.018786 6.464462 1.505808 -0.685022 37.735164 0.72386883E+03 0.18769140E+05 9.026300 8.426350 0.005859 2.008652 0.998522 30.471790 83.540024 0.642201 0.367833 -1.130619 0.058023 0.036701 -0.044616 0.081880 -0.013022 -0.044189 0.005030 0.064186 0.142202 -0.058495 -0.018673 0.077168 9.548431 8.270820 0.608220 -2.156170 8.261964 1.637342 12.112510 0.029645 64 O 7.173244 5.549567 1.436734 -0.663673 34.153048 0.62480229E+03 0.15591831E+05 8.354192 7.745262 0.168392 2.068892 0.999197 29.498035 78.949477 0.681696 0.360048 -1.138385 -0.082060 0.019714 -0.037846 0.092493 0.006635 0.007976 0.056758 -0.028550 0.133619 -0.044505 -0.037205 0.081710 8.832531 7.849038 0.078846 1.142176 7.470562 2.737113 11.177993 0.028760 65 O 7.876354 7.111605 3.286376 -0.825427 54.665220 0.80866556E+03 0.21509025E+05 11.559205 8.880043 -0.027253 1.994871 0.997165 31.747042 87.518073 0.629741 0.365673 -1.134790 -0.079073 -0.123913 0.041773 0.152813 0.013165 -0.021742 -0.008912 0.117596 0.025649 -0.065131 0.000070 0.065061 14.132865 9.958502 -4.571626 -3.359791 19.358807 8.333397 13.081286 -0.002649 66 O 7.787427 4.072747 4.152100 -0.491077 21.741763 0.36438463E+03 0.79951310E+04 6.093186 5.823243 0.232495 2.151034 0.997711 25.750382 65.928522 0.799907 0.348980 -1.140309 0.105319 0.077342 -0.060092 0.143823 0.133327 -0.018218 -0.000038 0.288790 -0.112832 -0.178042 -0.038434 0.216476 6.190508 7.399098 1.641039 -1.004184 5.390945 -0.523677 5.781481 0.002442 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 5.999748 The total net atomic charge of the unit cell is -0.000000 Accuracy of reproducing the electrostatic potential in the unit cell: The inner radius (bohr) = 5.0000 The outer radius (bohr) = 12.0000 Valid grid points have density less than (e/(bohr^3)) = 0.0001 The number of valid grid points were= 52306 The rms potential error without charges in kcal/mol is= 8.25205 The rms potential error with partial charges in kcal/mol is= 3.15889 The RRMSE value at monopole order= 0.38280 The rms potential error with partial charges and cloud penetration in kcal/mol is= 3.17064 The RRMSE value at monopole order with cloud penetration is= 0.38422 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.67853 The RRMSE value at dipole order= 0.08223 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.68313 The RRMSE value at dipole order with cloud penetration= 0.08278 ****************************************************** 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.