66 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 9.589900 0.000000 0.000000 }, { -1.497976 9.472183 0.000000 }, { -0.790600 -0.925455 15.476210 }] Tb -1.968627 8.673614 11.607158 2.234342 Tb 9.269951 -0.126886 3.869053 2.234344 P 2.822317 -0.173314 9.988346 1.212122 P 4.266029 8.650346 10.116025 1.228827 P 7.518066 5.323400 13.225969 1.212121 P -0.971770 2.519123 13.098290 1.228827 P 4.479007 8.720042 5.487864 1.212122 P 3.035295 -0.103618 5.360185 1.228827 P -0.216742 3.223328 2.250241 1.212122 P 8.273094 6.027605 2.377920 1.228827 H 2.219311 7.191409 11.339419 0.377346 H 3.710827 0.686468 12.676564 0.175614 H 5.294814 0.484095 12.575968 0.166009 H 4.547253 1.470237 11.560729 0.165225 H 0.149554 4.768609 11.874896 0.377346 H 6.807627 4.311496 10.537751 0.175614 H 7.254939 2.778564 10.638347 0.166009 H 6.164131 3.362910 11.653586 0.165226 H 5.082013 1.355319 4.136791 0.377346 H 3.590497 7.860260 2.799646 0.175614 H 2.006510 8.062633 2.900242 0.166009 H 2.754071 7.076491 3.915481 0.165225 H 7.151770 3.778119 3.601314 0.377346 H 0.493697 4.235232 4.938459 0.175614 H 0.046385 5.768164 4.837863 0.166009 H 1.137193 5.183818 3.822624 0.165225 Ru 4.650633 0.682646 7.769831 0.978132 Ru 7.748802 4.309278 -0.031726 0.978131 Ru 2.650691 7.864082 7.706379 0.978133 Ru 0.343122 5.162905 0.031726 0.978134 C 4.263459 -0.523363 11.096443 -0.129273 C 4.473031 0.631236 12.063706 -0.450253 C 8.088930 3.954627 12.117872 -0.129273 C 6.981240 3.567275 11.150609 -0.450253 C 3.037865 9.070091 4.379767 -0.129273 C 2.828293 7.915492 3.412504 -0.450253 C -0.787606 4.592101 3.358338 -0.129273 C 0.320084 4.979453 4.325601 -0.450253 O 3.201933 1.042707 9.126940 -0.637625 O 1.158795 8.053689 9.069059 -0.712430 O 1.599980 0.063314 10.805490 -0.840284 O 5.997971 0.445060 9.268702 -0.679005 O 3.967691 7.446397 9.182035 -0.661339 O 5.419869 8.387421 11.028038 -0.830346 O 2.375908 7.825989 11.878920 -0.479891 O 6.376269 4.758497 14.087375 -0.637627 O -0.867798 5.681415 14.145256 -0.712428 O 7.093410 6.493771 12.408825 -0.840284 O 7.403331 2.090135 13.945613 -0.679008 O 0.170799 3.001860 14.032280 -0.661337 O -0.531838 1.420517 12.186277 -0.830346 O -0.452775 4.514810 11.335395 -0.479891 O 4.099391 7.504021 6.349270 -0.637625 O 6.142529 0.493039 6.407151 -0.712431 O 5.701344 8.483414 4.670720 -0.840285 O 1.303353 8.101668 6.207508 -0.679005 O 3.333633 1.100331 6.294175 -0.661340 O 1.881455 0.159307 4.448172 -0.830346 O 4.925416 0.720739 3.597290 -0.479892 O 0.925055 3.788231 1.388835 -0.637623 O 8.169122 2.865313 1.330954 -0.712433 O 0.207914 2.052957 3.067385 -0.840285 O -0.102007 6.456593 1.530597 -0.679003 O 7.130525 5.544868 1.443930 -0.661342 O 7.833162 7.126211 3.289933 -0.830346 O 7.754099 4.031918 4.140815 -0.479892 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 Tb -1.968627 8.673614 11.607158 2.234342 80.565826 0.15409904E+04 0.44111607E+05 12.101695 10.251654 2.791321 2.666116 0.997122 67.591470 145.131916 0.836631 0.255752 -1.354692 -0.019016 0.016245 -0.000000 0.025010 -0.035701 0.015122 0.017701 0.011292 0.685616 -0.151839 -0.078124 0.229963 14.045884 16.409918 1.341750 -0.495935 16.834308 -0.580528 8.893427 -0.001319 2 Tb 9.269951 -0.126886 3.869053 2.234344 80.565749 0.15409887E+04 0.44111544E+05 12.101687 10.251647 2.791326 2.666118 0.997122 67.591453 145.131850 0.836631 0.255752 -1.354692 0.019016 -0.016245 0.000000 0.025010 -0.035701 0.015121 0.017701 0.011292 0.685615 -0.151839 -0.078124 0.229963 14.045873 16.409912 1.341750 -0.495935 16.834287 -0.580527 8.893421 -0.001318 3 P 2.822317 -0.173314 9.988346 1.212122 77.797769 0.14693675E+04 0.46242632E+05 14.530789 11.930177 0.053319 1.789899 0.999332 52.664388 167.993292 0.535796 0.363241 -1.115373 -0.178550 0.086862 -0.015905 0.199194 -0.023786 0.053140 0.054841 -0.252254 0.012268 -0.153082 0.007678 0.145404 16.779144 20.722349 -1.038206 -5.207846 11.097938 0.940031 18.517146 0.002765 4 P 4.266029 8.650346 10.116025 1.228827 75.322814 0.14216539E+04 0.44349771E+05 14.199502 11.728070 0.070880 1.800326 0.999300 51.813788 164.270684 0.541151 0.362819 -1.116289 0.163534 -0.059896 0.019574 0.175254 -0.000669 -0.027614 -0.015649 -0.292199 0.040691 -0.157376 0.016116 0.141261 16.281698 19.076475 -1.359908 5.108237 11.430677 -0.589996 18.337940 0.002880 5 P 7.518066 5.323400 13.225969 1.212121 77.797778 0.14693675E+04 0.46242633E+05 14.530790 11.930177 0.053319 1.789899 0.999332 52.664390 167.993299 0.535796 0.363241 -1.115373 -0.113686 0.162790 0.015905 0.199193 0.016293 0.045867 0.061054 0.254624 0.012268 -0.153082 0.007678 0.145405 16.779146 11.653129 -2.472453 1.741974 20.167160 -4.997086 18.517148 0.002765 6 P -0.971770 2.519123 13.098290 1.228827 75.322780 0.14216530E+04 0.44349737E+05 14.199498 11.728067 0.070880 1.800326 0.999300 51.813782 164.270665 0.541151 0.362819 -1.116289 0.084705 -0.152170 -0.019574 0.175254 0.044446 -0.011143 -0.029719 0.278352 0.040691 -0.157376 0.016116 0.141260 16.281693 12.036858 -2.473185 -1.380681 18.470285 4.953369 18.337937 0.002880 7 P 4.479007 8.720042 5.487864 1.212122 77.797755 0.14693671E+04 0.46242617E+05 14.530788 11.930175 0.053319 1.789899 0.999332 52.664382 167.993272 0.535796 0.363241 -1.115373 0.178550 -0.086863 0.015905 0.199194 -0.023786 0.053140 0.054841 -0.252254 0.012268 -0.153082 0.007677 0.145404 16.779143 20.722347 -1.038207 -5.207846 11.097937 0.940032 18.517144 0.002765 8 P 3.035295 -0.103618 5.360185 1.228827 75.322804 0.14216537E+04 0.44349762E+05 14.199501 11.728069 0.070881 1.800326 0.999300 51.813781 164.270654 0.541151 0.362819 -1.116289 -0.163534 0.059895 -0.019574 0.175254 -0.000670 -0.027614 -0.015648 -0.292199 0.040691 -0.157377 0.016116 0.141261 16.281696 19.076474 -1.359907 5.108235 11.430676 -0.589994 18.337937 0.002880 9 P -0.216742 3.223328 2.250241 1.212122 77.797752 0.14693671E+04 0.46242616E+05 14.530788 11.930176 0.053319 1.789899 0.999332 52.664380 167.993267 0.535796 0.363241 -1.115373 0.113686 -0.162790 -0.015905 0.199194 0.016295 0.045867 0.061054 0.254622 0.012268 -0.153081 0.007678 0.145404 16.779142 11.653128 -2.472454 1.741975 20.167154 -4.997083 18.517145 0.002766 10 P 8.273094 6.027605 2.377920 1.228827 75.322792 0.14216532E+04 0.44349743E+05 14.199499 11.728067 0.070881 1.800326 0.999300 51.813789 164.270694 0.541151 0.362819 -1.116289 -0.084704 0.152170 0.019574 0.175254 0.044445 -0.011143 -0.029719 0.278355 0.040691 -0.157377 0.016116 0.141261 16.281695 12.036859 -2.473184 -1.380680 18.470285 4.953370 18.337940 0.002880 11 H 2.219311 7.191409 11.339419 0.377346 0.527782 0.33842921E+01 0.27239897E+02 1.159252 1.141544 -1.187252 2.471452 0.999889 2.317038 6.198150 0.527011 1.443938 -0.676613 -0.004960 -0.032138 -0.017593 0.036973 0.010875 0.000165 0.003296 -0.040275 -0.008778 -0.021446 -0.003282 0.024728 1.160609 1.041248 0.117033 0.034210 1.350389 0.120670 1.090191 0.000284 12 H 3.710827 0.686468 12.676564 0.175614 0.947146 0.68469833E+01 0.63688828E+02 1.524302 1.475018 -0.764064 2.542973 0.999893 2.947238 7.646578 0.552606 1.191589 -0.732618 -0.015627 -0.002811 0.010515 0.019044 -0.001162 -0.002952 0.003116 0.001929 -0.001418 -0.004084 -0.000849 0.004934 1.538736 1.773454 -0.022815 -0.366850 1.280100 0.065380 1.562654 0.000129 13 H 5.294814 0.484095 12.575968 0.166009 1.024177 0.76252118E+01 0.74026132E+02 1.701225 1.630579 -0.916370 2.466427 0.998590 3.291183 9.186817 0.482514 1.307565 -0.704551 0.014929 -0.007847 0.011035 0.020155 -0.001639 0.004834 0.000383 -0.003148 0.000597 -0.005969 0.001575 0.004394 1.732519 2.091158 -0.000835 0.440289 1.440478 0.022066 1.665922 0.000008 14 H 4.547253 1.470237 11.560729 0.165225 0.983137 0.74639835E+01 0.71786641E+02 1.625939 1.589916 -0.966680 2.438884 0.998349 3.246897 8.903653 0.501446 1.270015 -0.712551 -0.001441 0.015846 -0.013456 0.020838 -0.002357 -0.000311 -0.004526 -0.013271 -0.001218 -0.007057 -0.002211 0.009268 1.631791 1.411317 0.150624 -0.013653 1.966971 -0.265407 1.517083 0.000104 15 H 0.149554 4.768609 11.874896 0.377346 0.527782 0.33842890E+01 0.27239867E+02 1.159252 1.141543 -1.187253 2.471452 0.999889 2.317037 6.198147 0.527011 1.443938 -0.676613 0.030969 0.009919 0.017594 0.036973 0.016558 0.003230 0.000677 0.031598 -0.008778 -0.021446 -0.003282 0.024728 1.160609 1.306732 0.159018 0.113845 1.084904 0.052639 1.090190 0.000284 16 H 6.807627 4.311496 10.537751 0.175614 0.947147 0.68469846E+01 0.63688846E+02 1.524303 1.475018 -0.764064 2.542974 0.999893 2.947238 7.646579 0.552606 1.191590 -0.732618 0.000336 0.015875 -0.010515 0.019044 -0.001403 0.003539 -0.002429 -0.001117 -0.001418 -0.004084 -0.000849 0.004934 1.538736 1.299178 -0.097819 0.121881 1.754377 -0.352135 1.562654 0.000129 17 H 7.254939 2.778564 10.638347 0.166009 1.024178 0.76252175E+01 0.74026206E+02 1.701226 1.630580 -0.916373 2.466425 0.998590 3.291185 9.186826 0.482514 1.307565 -0.704551 0.010082 -0.013520 -0.011035 0.020155 -0.001073 -0.000376 0.004834 0.004006 0.000597 -0.005969 0.001575 0.004394 1.732520 1.456613 -0.101185 -0.046980 2.075026 0.438332 1.665923 0.000008 18 H 6.164131 3.362910 11.653586 0.165226 0.983136 0.74639794E+01 0.71786587E+02 1.625938 1.589915 -0.966678 2.438885 0.998349 3.246896 8.903647 0.501447 1.270014 -0.712551 -0.015876 -0.001052 0.013456 0.020838 -0.000194 -0.004422 -0.001015 0.014078 -0.001218 -0.007057 -0.002211 0.009268 1.631789 1.906934 0.229003 -0.260016 1.471352 -0.054942 1.517082 0.000104 19 H 5.082013 1.355319 4.136791 0.377346 0.527783 0.33842949E+01 0.27239924E+02 1.159252 1.141544 -1.187252 2.471452 0.999889 2.317039 6.198152 0.527012 1.443937 -0.676613 0.004960 0.032138 0.017593 0.036973 0.010875 0.000165 0.003296 -0.040275 -0.008778 -0.021446 -0.003282 0.024728 1.160609 1.041248 0.117033 0.034210 1.350389 0.120670 1.090191 0.000284 20 H 3.590497 7.860260 2.799646 0.175614 0.947147 0.68469907E+01 0.63688912E+02 1.524303 1.475018 -0.764065 2.542973 0.999893 2.947240 7.646583 0.552606 1.191589 -0.732618 0.015627 0.002811 -0.010515 0.019044 -0.001162 -0.002952 0.003116 0.001929 -0.001418 -0.004084 -0.000849 0.004934 1.538737 1.773455 -0.022815 -0.366851 1.280101 0.065380 1.562654 0.000129 21 H 2.006510 8.062633 2.900242 0.166009 1.024178 0.76252260E+01 0.74026298E+02 1.701226 1.630580 -0.916375 2.466424 0.998590 3.291185 9.186822 0.482514 1.307564 -0.704551 -0.014929 0.007847 -0.011035 0.020155 -0.001639 0.004834 0.000383 -0.003148 0.000597 -0.005969 0.001575 0.004394 1.732520 2.091159 -0.000835 0.440289 1.440479 0.022066 1.665923 0.000008 22 H 2.754071 7.076491 3.915481 0.165225 0.983136 0.74639781E+01 0.71786577E+02 1.625939 1.589916 -0.966679 2.438884 0.998349 3.246896 8.903650 0.501446 1.270016 -0.712551 0.001441 -0.015846 0.013456 0.020838 -0.002357 -0.000311 -0.004526 -0.013271 -0.001218 -0.007057 -0.002211 0.009268 1.631790 1.411317 0.150624 -0.013653 1.966970 -0.265407 1.517083 0.000104 23 H 7.151770 3.778119 3.601314 0.377346 0.527782 0.33842901E+01 0.27239876E+02 1.159251 1.141543 -1.187251 2.471453 0.999889 2.317038 6.198148 0.527012 1.443937 -0.676613 -0.030969 -0.009919 -0.017593 0.036973 0.016558 0.003230 0.000677 0.031598 -0.008778 -0.021446 -0.003282 0.024728 1.160608 1.306731 0.159018 0.113845 1.084903 0.052639 1.090190 0.000284 24 H 0.493697 4.235232 4.938459 0.175614 0.947147 0.68469932E+01 0.63688943E+02 1.524303 1.475019 -0.764064 2.542973 0.999893 2.947240 7.646584 0.552606 1.191589 -0.732618 -0.000336 -0.015875 0.010515 0.019044 -0.001403 0.003539 -0.002429 -0.001117 -0.001418 -0.004084 -0.000849 0.004934 1.538737 1.299179 -0.097819 0.121881 1.754378 -0.352135 1.562654 0.000129 25 H 0.046385 5.768164 4.837863 0.166009 1.024178 0.76252229E+01 0.74026273E+02 1.701227 1.630581 -0.916373 2.466425 0.998590 3.291186 9.186830 0.482513 1.307565 -0.704551 -0.010082 0.013520 0.011035 0.020155 -0.001073 -0.000376 0.004834 0.004006 0.000597 -0.005969 0.001575 0.004394 1.732521 1.456613 -0.101185 -0.046980 2.075027 0.438332 1.665924 0.000008 26 H 1.137193 5.183818 3.822624 0.165225 0.983137 0.74639905E+01 0.71786726E+02 1.625940 1.589917 -0.966681 2.438883 0.998349 3.246898 8.903657 0.501446 1.270015 -0.712551 0.015876 0.001052 -0.013456 0.020838 -0.000194 -0.004422 -0.001015 0.014078 -0.001218 -0.007057 -0.002211 0.009268 1.631791 1.906936 0.229003 -0.260017 1.471354 -0.054942 1.517084 0.000104 27 Ru 4.650633 0.682646 7.769831 0.978132 123.804308 0.28398049E+04 0.96943581E+05 16.673075 14.396937 2.028001 2.313318 0.999107 78.653600 198.992958 0.655530 0.273705 -1.301275 0.104567 0.461128 0.010390 0.472950 -0.052642 0.008594 -0.002602 0.228384 -0.157409 -0.099517 -0.052850 0.152368 19.303482 17.103066 -0.901942 -0.112108 10.634079 0.028034 30.173300 1.383260 28 Ru 7.748802 4.309278 -0.031726 0.978131 123.804283 0.28398036E+04 0.96943463E+05 16.672995 14.396868 2.028023 2.313325 0.999107 78.654011 198.993478 0.655536 0.273703 -1.301279 -0.439138 -0.175313 -0.010390 0.472953 -0.085302 -0.003916 0.008081 -0.184705 -0.157449 -0.099489 -0.052864 0.152352 19.303386 11.070182 -1.855998 0.045203 16.666837 -0.106352 30.173140 1.383258 29 Ru 2.650691 7.864082 7.706379 0.978133 123.804161 0.28398011E+04 0.96943442E+05 16.673087 14.396948 2.027996 2.313317 0.999107 78.653418 198.992613 0.655528 0.273706 -1.301274 -0.104567 -0.461128 -0.010390 0.472949 -0.052643 0.008594 -0.002602 0.228390 -0.157402 -0.099522 -0.052848 0.152370 19.303494 17.103077 -0.901942 -0.112109 10.634087 0.028034 30.173319 1.383267 30 Ru 0.343122 5.162905 0.031726 0.978134 123.804270 0.28398041E+04 0.96943641E+05 16.673182 14.397028 2.027968 2.313308 0.999107 78.652975 198.992080 0.655521 0.273709 -1.301270 0.439128 0.175311 0.010390 0.472943 -0.085335 -0.003919 0.008080 -0.184777 -0.157359 -0.099553 -0.052834 0.152386 19.303608 11.070303 -1.856013 0.045205 16.667010 -0.106354 30.173510 1.383270 31 C 4.263459 -0.523363 11.096443 -0.129273 33.113101 0.58852374E+03 0.14756319E+05 8.891993 8.056030 -0.269577 1.900263 0.995405 29.696720 84.964291 0.590721 0.413532 -1.078196 -0.010269 -0.023531 0.248795 0.250116 0.033577 -0.000754 -0.016508 -0.188861 -0.061917 -0.089966 -0.022595 0.112561 9.536870 9.937009 0.873946 0.105220 9.269651 0.881436 9.403950 -0.000531 32 C 4.473031 0.631236 12.063706 -0.450253 26.283574 0.44063244E+03 0.10417653E+05 7.547587 6.838796 0.035585 1.977866 0.997582 31.849737 92.501727 0.650876 0.398028 -1.073854 -0.017129 -0.080679 -0.040804 0.092019 -0.000715 0.010977 0.018177 -0.092571 -0.023472 -0.045939 -0.009539 0.055478 7.885286 7.708893 0.946812 0.714258 8.076153 1.742761 7.870812 0.001335 33 C 8.088930 3.954627 12.117872 -0.129273 33.113099 0.58852363E+03 0.14756315E+05 8.891992 8.056029 -0.269577 1.900263 0.995405 29.696719 84.964289 0.590721 0.413532 -1.078196 0.021638 0.013818 -0.248795 0.250116 0.061078 -0.016188 -0.003323 0.158923 -0.061916 -0.089966 -0.022595 0.112561 9.536870 9.016257 0.728335 0.854180 10.190402 0.241611 9.403951 -0.000531 34 C 6.981240 3.567275 11.150609 -0.450253 26.283574 0.44063240E+03 0.10417652E+05 7.547588 6.838797 0.035585 1.977866 0.997582 31.849738 92.501738 0.650876 0.398029 -1.073854 0.077013 0.029521 0.040804 0.092019 0.013602 0.016239 0.013681 0.088495 -0.023472 -0.045939 -0.009539 0.055479 7.885287 7.775032 0.957273 1.609800 8.010016 0.977720 7.870815 0.001335 35 C 3.037865 9.070091 4.379767 -0.129273 33.113104 0.58852377E+03 0.14756319E+05 8.891993 8.056030 -0.269577 1.900263 0.995405 29.696721 84.964292 0.590721 0.413532 -1.078196 0.010269 0.023530 -0.248795 0.250116 0.033578 -0.000754 -0.016508 -0.188861 -0.061917 -0.089966 -0.022595 0.112561 9.536871 9.937010 0.873946 0.105220 9.269651 0.881437 9.403951 -0.000531 36 C 2.828293 7.915492 3.412504 -0.450253 26.283569 0.44063231E+03 0.10417650E+05 7.547587 6.838796 0.035583 1.977865 0.997582 31.849734 92.501721 0.650876 0.398029 -1.073854 0.017129 0.080679 0.040804 0.092019 -0.000715 0.010976 0.018177 -0.092571 -0.023471 -0.045939 -0.009539 0.055478 7.885286 7.708893 0.946812 0.714258 8.076153 1.742761 7.870812 0.001334 37 C -0.787606 4.592101 3.358338 -0.129273 33.113100 0.58852362E+03 0.14756315E+05 8.891992 8.056029 -0.269577 1.900263 0.995405 29.696721 84.964296 0.590721 0.413532 -1.078196 -0.021638 -0.013818 0.248795 0.250116 0.061078 -0.016188 -0.003323 0.158923 -0.061917 -0.089966 -0.022595 0.112561 9.536870 9.016259 0.728335 0.854182 10.190401 0.241611 9.403952 -0.000531 38 C 0.320084 4.979453 4.325601 -0.450253 26.283571 0.44063229E+03 0.10417649E+05 7.547587 6.838796 0.035583 1.977866 0.997582 31.849738 92.501742 0.650876 0.398029 -1.073854 -0.077013 -0.029521 -0.040804 0.092019 0.013602 0.016239 0.013681 0.088495 -0.023472 -0.045939 -0.009539 0.055478 7.885287 7.775033 0.957273 1.609799 8.010015 0.977719 7.870813 0.001335 39 O 3.201933 1.042707 9.126940 -0.637625 31.313652 0.56881621E+03 0.13861238E+05 7.852672 7.375930 0.222326 2.101085 0.999246 28.581649 75.518057 0.700782 0.358668 -1.139825 -0.029167 0.076889 -0.028681 0.087093 0.011522 -0.061889 -0.008532 0.059270 0.081323 -0.046073 -0.039198 0.085271 8.215225 7.410369 0.312017 -2.332101 7.267036 -1.432689 9.968270 0.029611 40 O 1.158795 8.053689 9.069059 -0.712430 39.696967 0.76886615E+03 0.20292672E+05 9.400057 8.722238 -0.125902 1.947726 0.998939 31.705507 88.462721 0.625434 0.371053 -1.125158 -0.035717 -0.055919 -0.061556 0.090509 -0.033970 -0.009122 0.049105 -0.057358 0.065679 -0.058225 -0.018719 0.076944 9.943489 8.782603 0.258063 -2.085797 8.473116 2.646513 12.574747 0.028977 41 O 1.599980 0.063314 10.805490 -0.840284 56.379147 0.82956858E+03 0.22203588E+05 11.792000 8.966885 0.069604 2.010825 0.998120 32.361408 89.456602 0.629612 0.363465 -1.136645 0.067419 0.153659 -0.007933 0.167986 -0.019077 0.001014 0.035423 -0.080883 -0.009058 -0.045755 -0.018255 0.064011 14.605532 23.045541 -2.066965 -9.070662 8.009748 1.499021 12.761308 -0.002839 42 O 5.997971 0.445060 9.268702 -0.679005 37.439356 0.71409877E+03 0.18456958E+05 8.989089 8.377667 -0.014189 2.005445 0.998490 30.312492 83.029004 0.642962 0.368569 -1.129812 0.028279 0.066055 -0.039154 0.081829 -0.021673 0.012262 -0.043671 -0.047563 0.138046 -0.055453 -0.021004 0.076456 9.517121 8.032407 0.577433 1.935539 8.477870 -1.922340 12.041087 0.026627 43 O 3.967691 7.446397 9.182035 -0.661339 33.810002 0.61714467E+03 0.15354220E+05 8.297371 7.696905 0.163618 2.068899 0.999119 29.409027 78.607181 0.683894 0.359978 -1.138374 0.028009 -0.080202 -0.035524 0.092081 0.008123 0.056746 0.014387 0.022418 0.125542 -0.046339 -0.034465 0.080804 8.765921 7.376753 -0.005314 2.458258 7.879927 1.573959 11.041082 0.028772 44 O 5.419869 8.387421 11.028038 -0.830346 54.552040 0.81427514E+03 0.21676119E+05 11.514786 8.883918 0.032587 2.011211 0.997317 31.793101 87.423111 0.633033 0.363471 -1.137531 -0.111131 -0.082640 0.035655 0.143006 -0.000893 0.001938 -0.023318 -0.105157 0.017123 -0.055494 -0.004308 0.059802 14.040135 20.561523 -2.795693 8.618456 8.693405 -1.869104 12.865476 -0.002752 45 O 2.375908 7.825989 11.878920 -0.479891 21.606035 0.35418675E+03 0.77255090E+04 6.081374 5.750894 0.221305 2.150546 0.997827 25.579764 65.549684 0.801940 0.350162 -1.138005 0.069585 0.119470 -0.062377 0.151678 0.095319 -0.002640 -0.002912 -0.316693 -0.127646 -0.163574 -0.042572 0.206146 6.214301 5.007491 1.445319 -0.442907 7.904811 -1.076086 5.730601 0.001961 46 O 6.376269 4.758497 14.087375 -0.637627 31.313767 0.56881880E+03 0.13861317E+05 7.852689 7.375944 0.222339 2.101088 0.999246 28.581717 75.518274 0.700782 0.358668 -1.139825 -0.080502 0.016798 0.028681 0.087094 0.001816 0.001240 -0.062465 -0.063484 0.081320 -0.046072 -0.039200 0.085272 8.215243 7.174268 0.274676 -1.050822 7.503167 -2.527272 9.968294 0.029610 47 O -0.867798 5.681415 14.145256 -0.712428 39.696822 0.76886252E+03 0.20292553E+05 9.400039 8.722220 -0.125914 1.947723 0.998939 31.705428 88.462465 0.625434 0.371054 -1.125157 0.049651 0.044014 0.061556 0.090507 -0.023464 0.049926 -0.001338 0.075522 0.065682 -0.058227 -0.018715 0.076942 9.943469 8.401021 0.197717 2.939832 8.854662 -1.646795 12.574723 0.028977 48 O 7.093410 6.493771 12.408825 -0.840284 56.379178 0.82956900E+03 0.22203602E+05 11.792005 8.966888 0.069604 2.010825 0.998120 32.361413 89.456623 0.629612 0.363465 -1.136645 -0.141242 -0.090594 0.007933 0.167987 -0.005667 0.034829 0.006535 0.088709 -0.009058 -0.045755 -0.018255 0.064010 14.605539 9.014422 -4.285911 2.897488 22.040883 -8.725172 12.761312 -0.002839 49 O 7.403331 2.090135 13.945613 -0.679008 37.439488 0.71410187E+03 0.18457057E+05 8.989105 8.377681 -0.014178 2.005447 0.998490 30.312570 83.029244 0.642962 0.368569 -1.129812 -0.060828 -0.038249 0.039153 0.081830 -0.013275 -0.045050 0.005291 0.058619 0.138045 -0.055452 -0.021004 0.076456 9.517138 8.288835 0.617986 -2.201086 8.221471 1.611507 12.041109 0.026626 50 O 0.170799 3.001860 14.032280 -0.661337 33.809894 0.61714221E+03 0.15354144E+05 8.297358 7.696893 0.163604 2.068896 0.999119 29.408955 78.606964 0.683894 0.359979 -1.138374 0.083592 -0.015139 0.035525 0.092081 0.004267 0.005348 0.058296 -0.026342 0.125544 -0.046336 -0.034468 0.080804 8.765907 7.869277 0.072580 1.170649 7.387380 2.673937 11.041064 0.028772 51 O -0.531838 1.420517 12.186277 -0.830346 54.552027 0.81427481E+03 0.21676108E+05 11.514784 8.883916 0.032587 2.011211 0.997317 31.793099 87.423102 0.633033 0.363470 -1.137531 0.064266 0.122675 -0.035655 0.143006 0.015375 -0.023335 -0.001728 0.100577 0.017123 -0.055494 -0.004308 0.059802 14.040133 9.845656 -4.490354 -3.192397 19.409268 8.220700 12.865474 -0.002752 52 O -0.452775 4.514810 11.335395 -0.479891 21.606034 0.35418671E+03 0.77255080E+04 6.081374 5.750894 0.221305 2.150546 0.997827 25.579762 65.549680 0.801940 0.350163 -1.138005 -0.107135 -0.087392 0.062377 0.151678 0.139528 -0.002464 -0.003063 0.242413 -0.127646 -0.163573 -0.042573 0.206146 6.214302 7.388132 1.821806 -0.993694 5.524171 -0.605559 5.730601 0.001961 53 O 4.099391 7.504021 6.349270 -0.637625 31.313600 0.56881505E+03 0.13861203E+05 7.852667 7.375924 0.222322 2.101085 0.999246 28.581611 75.517946 0.700782 0.358668 -1.139824 0.029168 -0.076889 0.028681 0.087093 0.011523 -0.061889 -0.008532 0.059270 0.081323 -0.046073 -0.039198 0.085271 8.215219 7.410364 0.312017 -2.332098 7.267031 -1.432688 9.968262 0.029611 54 O 6.142529 0.493039 6.407151 -0.712431 39.697029 0.76886760E+03 0.20292720E+05 9.400065 8.722244 -0.125898 1.947726 0.998939 31.705542 88.462833 0.625434 0.371053 -1.125158 0.035718 0.055919 0.061556 0.090509 -0.033969 -0.009122 0.049105 -0.057359 0.065678 -0.058225 -0.018719 0.076944 9.943497 8.782610 0.258063 -2.085801 8.473122 2.646516 12.574759 0.028977 55 O 5.701344 8.483414 4.670720 -0.840285 56.379184 0.82956916E+03 0.22203608E+05 11.792006 8.966889 0.069603 2.010825 0.998120 32.361416 89.456638 0.629612 0.363465 -1.136645 -0.067419 -0.153660 0.007933 0.167987 -0.019077 0.001014 0.035423 -0.080883 -0.009058 -0.045755 -0.018255 0.064011 14.605541 23.045555 -2.066968 -9.070668 8.009753 1.499023 12.761315 -0.002839 56 O 1.303353 8.101668 6.207508 -0.679005 37.439289 0.71409722E+03 0.18456908E+05 8.989080 8.377660 -0.014193 2.005445 0.998490 30.312455 83.028884 0.642962 0.368569 -1.129812 -0.028279 -0.066055 0.039154 0.081829 -0.021673 0.012261 -0.043671 -0.047562 0.138046 -0.055453 -0.021004 0.076456 9.517111 8.032399 0.577433 1.935535 8.477863 -1.922337 12.041072 0.026627 57 O 3.333633 1.100331 6.294175 -0.661340 33.810064 0.61714607E+03 0.15354263E+05 8.297379 7.696912 0.163621 2.068899 0.999119 29.409065 78.607301 0.683894 0.359978 -1.138375 -0.028009 0.080203 0.035525 0.092081 0.008123 0.056747 0.014387 0.022418 0.125542 -0.046339 -0.034465 0.080804 8.765930 7.376760 -0.005314 2.458262 7.879935 1.573960 11.041095 0.028772 58 O 1.881455 0.159307 4.448172 -0.830346 54.552009 0.81427462E+03 0.21676101E+05 11.514780 8.883914 0.032588 2.011211 0.997317 31.793095 87.423079 0.633034 0.363470 -1.137532 0.111131 0.082640 -0.035655 0.143006 -0.000893 0.001938 -0.023318 -0.105157 0.017123 -0.055494 -0.004308 0.059802 14.040127 20.561514 -2.795690 8.618450 8.693401 -1.869102 12.865467 -0.002752 59 O 4.925416 0.720739 3.597290 -0.479892 21.606043 0.35418694E+03 0.77255142E+04 6.081376 5.750895 0.221305 2.150546 0.997827 25.579771 65.549708 0.801939 0.350163 -1.138005 -0.069585 -0.119470 0.062377 0.151678 0.095319 -0.002641 -0.002912 -0.316693 -0.127646 -0.163574 -0.042572 0.206146 6.214303 5.007493 1.445320 -0.442908 7.904814 -1.076087 5.730603 0.001961 60 O 0.925055 3.788231 1.388835 -0.637623 31.313499 0.56881279E+03 0.13861135E+05 7.852653 7.375913 0.222308 2.101082 0.999246 28.581545 75.517745 0.700782 0.358669 -1.139824 0.080500 -0.016801 -0.028681 0.087093 0.001814 0.001238 -0.062460 -0.063493 0.081325 -0.046074 -0.039197 0.085270 8.215204 7.174238 0.274677 -1.050818 7.503132 -2.527255 9.968242 0.029611 61 O 8.169122 2.865313 1.330954 -0.712433 39.697151 0.76887039E+03 0.20292811E+05 9.400078 8.722255 -0.125887 1.947728 0.998939 31.705619 88.463070 0.625434 0.371053 -1.125158 -0.049655 -0.044013 -0.061556 0.090509 -0.023461 0.049927 -0.001342 0.075527 0.065675 -0.058223 -0.018721 0.076944 9.943512 8.401052 0.197717 2.939845 8.854703 -1.646807 12.574782 0.028977 62 O 0.207914 2.052957 3.067385 -0.840285 56.379157 0.82956881E+03 0.22203596E+05 11.792002 8.966887 0.069604 2.010825 0.998120 32.361411 89.456614 0.629612 0.363465 -1.136645 0.141242 0.090594 -0.007933 0.167986 -0.005668 0.034830 0.006535 0.088710 -0.009058 -0.045756 -0.018255 0.064011 14.605534 9.014423 -4.285912 2.897489 22.040871 -8.725168 12.761309 -0.002839 63 O -0.102007 6.456593 1.530597 -0.679003 37.439178 0.71409459E+03 0.18456824E+05 8.989067 8.377647 -0.014206 2.005442 0.998490 30.312392 83.028691 0.642962 0.368570 -1.129812 0.060825 0.038250 -0.039153 0.081827 -0.013279 -0.045050 0.005287 0.058614 0.138048 -0.055453 -0.021003 0.076455 9.517096 8.288804 0.617984 -2.201076 8.221434 1.611495 12.041051 0.026628 64 O 7.130525 5.544868 1.443930 -0.661342 33.810193 0.61714893E+03 0.15354352E+05 8.297398 7.696928 0.163633 2.068902 0.999119 29.409135 78.607529 0.683893 0.359978 -1.138375 -0.083594 0.015136 -0.035525 0.092082 0.004269 0.005345 0.058300 -0.026333 0.125541 -0.046343 -0.034462 0.080805 8.765951 7.869312 0.072578 1.170653 7.387415 2.673955 11.041125 0.028771 65 O 7.833162 7.126211 3.289933 -0.830346 54.552052 0.81427522E+03 0.21676122E+05 11.514788 8.883919 0.032587 2.011211 0.997317 31.793103 87.423122 0.633033 0.363471 -1.137531 -0.064266 -0.122675 0.035655 0.143006 0.015375 -0.023334 -0.001728 0.100577 0.017123 -0.055494 -0.004308 0.059802 14.040138 9.845657 -4.490353 -3.192396 19.409275 8.220706 12.865480 -0.002752 66 O 7.754099 4.031918 4.140815 -0.479892 21.606058 0.35418725E+03 0.77255231E+04 6.081380 5.750899 0.221304 2.150546 0.997827 25.579776 65.549737 0.801939 0.350163 -1.138005 0.107135 0.087392 -0.062377 0.151677 0.139529 -0.002464 -0.003063 0.242413 -0.127646 -0.163574 -0.042573 0.206146 6.214308 7.388139 1.821808 -0.993696 5.524177 -0.605560 5.730607 0.001962 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 5.999745 The total net atomic charge of the unit cell is -0.000005 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= 59130 The rms potential error without charges in kcal/mol is= 8.42206 The rms potential error with partial charges in kcal/mol is= 3.37286 The RRMSE value at monopole order= 0.40048 The rms potential error with partial charges and cloud penetration in kcal/mol is= 3.38281 The RRMSE value at monopole order with cloud penetration is= 0.40166 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.69803 The RRMSE value at dipole order= 0.08288 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.70053 The RRMSE value at dipole order with cloud penetration= 0.08318 ****************************************************** 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.