196 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 12.646000 0.000000 0.000000 }, { 0.000000 14.834000 0.000000 }, { -2.269055 0.000000 15.890919 }] Mn 0.249692 3.689364 0.243131 1.021686 Mn 4.938781 11.106364 7.702328 1.021471 Mn 10.127253 11.144636 15.647788 1.021259 Mn 5.438164 3.727636 8.188591 1.021456 Mn 0.000000 0.000000 0.000000 1.069959 Mn 5.188473 7.417000 7.945460 1.069968 Mn 0.000000 7.417000 0.000000 1.059672 Mn 5.188473 0.000000 7.945460 1.059652 H 7.253695 0.811420 12.850986 0.095015 H 5.195334 0.784719 11.856215 0.110564 H 3.919438 3.647681 14.379693 0.120691 H 6.071537 3.770803 15.275940 0.114796 H 1.229484 1.648057 9.766559 0.120640 H 2.021625 2.078243 14.262100 0.121155 H -0.724105 0.250695 9.579046 0.113954 H 9.841455 0.155757 8.641482 0.114997 H 8.611604 3.023169 11.196742 0.102651 H 10.663189 2.986084 12.194691 0.111699 H 2.685939 0.980527 4.738672 0.158980 H 2.621541 2.546998 4.729137 0.160888 H 3.728223 1.803814 3.904399 0.161175 H 8.311722 8.228420 10.985392 0.094995 H 10.370083 8.201719 11.980164 0.110540 H -1.000020 11.064681 9.456686 0.120682 H 9.493880 11.187803 8.560438 0.114792 H 1.689934 9.065057 14.069820 0.120628 H 0.897793 9.495243 9.574279 0.121123 H 3.643522 7.667695 14.257333 0.113911 H 5.723963 7.572757 15.194897 0.114964 H 6.953813 10.440169 12.639637 0.102654 H 4.902229 10.403084 11.641687 0.111703 H 2.502533 8.397527 3.206787 0.158968 H 2.566931 9.963998 3.216322 0.160929 H 1.460250 9.220814 4.041061 0.161197 H 3.123250 14.022580 3.039933 0.094981 H 5.181611 14.049281 4.034704 0.110516 H 6.457507 11.186319 1.511226 0.120633 H 4.305408 11.063197 0.614979 0.114754 H 9.147461 13.185943 6.124360 0.120611 H 8.355320 12.755757 1.628819 0.121094 H 11.101050 14.583305 6.311873 0.113909 H 0.535490 14.678243 7.249437 0.114959 H 1.765341 11.810831 4.694177 0.102638 H -0.286244 11.847916 3.696228 0.111686 H 7.691006 13.853473 11.152247 0.158957 H 7.755404 12.287002 11.161782 0.160905 H 6.648722 13.030186 11.986520 0.161172 H 2.065223 6.605580 4.905527 0.095014 H 0.006862 6.632281 3.910755 0.110572 H 11.376965 3.769319 6.434233 0.120705 H 0.883065 3.646197 7.330481 0.114816 H 8.687011 5.768943 1.821099 0.120656 H 9.479152 5.338757 6.316640 0.121160 H 6.733423 7.166305 1.633586 0.113966 H 4.652982 7.261243 0.696022 0.115018 H 3.423132 4.393831 3.251282 0.102672 H 5.474716 4.430916 4.249232 0.111728 H 7.874412 6.436473 12.684132 0.158975 H 7.810014 4.870002 12.674597 0.160897 H 8.916695 5.613186 11.849858 0.161176 C 8.246792 2.226583 14.867544 0.641271 C 6.891336 2.279986 14.184234 -0.035962 C 6.594496 1.392913 13.154503 -0.124945 C 5.354772 1.354344 12.572895 -0.150558 C 4.325961 2.174664 13.055979 0.090967 C 4.590115 3.083989 14.066641 -0.145880 C 5.883924 3.144808 14.614878 -0.114658 C 2.919570 2.057476 12.490262 0.048838 C 2.665646 1.918036 11.115698 -0.052938 C 3.740604 1.983306 10.052595 0.643307 C 1.381246 1.754862 10.678698 -0.170200 C 0.278685 1.744478 11.554287 0.035980 C 0.534458 1.877984 12.933619 -0.044999 C -0.557297 1.820132 13.990365 0.641990 C 1.853423 2.014457 13.349961 -0.166672 C -1.130365 1.667342 10.980625 0.091010 C -1.401072 0.795102 9.909577 -0.145325 C 10.006048 0.738733 9.348628 -0.116175 C 8.972763 1.559053 9.836479 -0.037709 C 9.264123 2.438710 10.886869 -0.117667 C 10.505436 2.440193 11.457353 -0.139433 C 7.588287 1.599105 9.188129 0.633232 C 1.592523 1.725194 2.140507 0.602576 C 2.817822 1.768213 4.204737 -0.268421 C 7.318625 9.643583 8.968835 0.641270 C 8.674081 9.696986 9.652144 -0.035983 C 8.970921 8.809913 10.681876 -0.124976 C 10.210645 8.771344 11.263483 -0.150600 C -1.406544 9.591664 10.780399 0.090957 C 10.975302 10.500989 9.769737 -0.145895 C 9.681494 10.561808 9.221500 -0.114668 C -0.000153 9.474476 11.346116 0.048822 C 0.253772 9.335036 12.720681 -0.052952 C -0.821186 9.400306 13.783783 0.643311 C 1.538172 9.171862 13.157681 -0.170230 C 2.640732 9.161478 12.282091 0.035965 C 2.384960 9.294984 10.902760 -0.045023 C 3.476714 9.237132 9.846013 0.641990 C 1.065995 9.431457 10.486417 -0.166696 C 4.049783 9.084342 12.855753 0.091012 C 4.320490 8.212102 13.926801 -0.145353 C 5.559370 8.155733 14.487751 -0.116221 C 6.592655 8.976053 13.999900 -0.037708 C 6.301294 9.855710 12.949510 -0.117666 C 5.059982 9.857193 12.379026 -0.139436 C 7.977130 9.016105 14.648249 0.633228 C 3.595950 9.142194 5.804953 0.602592 C 2.370651 9.185213 3.740722 -0.268421 C 2.130153 12.607417 1.023375 0.641252 C 3.485609 12.554014 1.706685 -0.035995 C 3.782449 13.441087 2.736416 -0.124998 C 5.022173 13.479656 3.318024 -0.150608 C 6.050984 12.659336 2.834940 0.090941 C 5.786830 11.750011 1.824278 -0.145907 C 4.493021 11.689192 1.276041 -0.114697 C 7.457375 12.776524 3.400657 0.048813 C 7.711299 12.915964 4.775221 -0.052978 C 6.636341 12.850694 5.838324 0.643333 C 8.995699 13.079138 5.212221 -0.170249 C 10.098260 13.089522 4.336632 0.035944 C 9.842487 12.956016 2.957300 -0.045033 C 10.934242 13.013868 1.900554 0.641978 C 8.523522 12.819543 2.540958 -0.166699 C 11.507310 13.166658 4.910294 0.091012 C -0.867983 14.038898 5.981342 -0.145360 C 0.370897 14.095267 6.542291 -0.116227 C 1.404182 13.274947 6.054440 -0.037730 C 1.112822 12.395290 5.004050 -0.117673 C -0.128491 12.393807 4.433566 -0.139438 C 2.788658 13.234895 6.702790 0.633244 C 8.784422 13.108806 13.750412 0.602553 C 7.559123 13.065787 11.686182 -0.268424 C 3.058320 5.190417 6.922084 0.641258 C 1.702864 5.137014 6.238775 -0.035957 C 1.406024 6.024087 5.209043 -0.124957 C 0.166300 6.062656 4.627436 -0.150570 C 11.783489 5.242336 5.110520 0.090963 C -0.598357 4.333011 6.121182 -0.145865 C 0.695451 4.272192 6.669419 -0.114645 C 10.377098 5.359524 4.544803 0.048849 C 10.123173 5.498964 3.170238 -0.052914 C 11.198131 5.433694 2.107136 0.643312 C 8.838773 5.662138 2.733238 -0.170187 C 7.736213 5.672522 3.608828 0.035988 C 7.991985 5.539016 4.988159 -0.044988 C 6.900231 5.596868 6.044906 0.641968 C 9.310950 5.402543 5.404502 -0.166644 C 6.327162 5.749658 3.035166 0.091021 C 6.056455 6.621898 1.964118 -0.145295 C 4.817575 6.678267 1.403168 -0.116158 C 3.784290 5.857947 1.891019 -0.037700 C 4.075651 4.978290 2.941409 -0.117645 C 5.316963 4.976807 3.511893 -0.139401 C 2.399815 5.817895 1.242670 0.633255 C 6.780995 5.691806 10.085966 0.602567 C 8.006294 5.648787 12.150197 -0.268423 N 1.938710 1.723711 3.063769 -0.105230 N 3.249763 9.140711 4.881690 -0.105224 N 8.438235 13.110289 12.827150 -0.105244 N 7.127182 5.693289 11.009229 -0.105224 O 8.708842 3.327266 15.236213 -0.594988 O 8.736491 1.117000 15.024864 -0.579493 O 4.331814 3.086955 9.906399 -0.562944 O 3.955911 0.956793 9.377231 -0.604457 O -0.857144 2.905981 14.522711 -0.599145 O -1.016138 0.694231 14.281169 -0.575082 O 7.077278 0.520673 8.887791 -0.576232 O 7.123717 2.747257 9.005384 -0.590508 O 0.730122 1.747445 1.263328 -0.502807 O 6.856575 10.744266 8.600165 -0.594936 O 6.828926 8.534000 8.811515 -0.579534 O -1.412396 10.503955 13.929980 -0.562906 O -1.036493 8.373793 14.459147 -0.604492 O 3.776562 10.322981 9.313668 -0.599094 O 3.935556 8.111231 9.555210 -0.575132 O 8.488140 7.937673 14.948588 -0.576283 O 8.441701 10.164257 14.830995 -0.590456 O 4.458350 9.164445 6.682131 -0.502776 O 1.668103 11.506734 0.654706 -0.594955 O 1.640454 13.717000 0.866055 -0.579541 O 6.045131 11.747045 5.984520 -0.562965 O 6.421034 13.877207 6.513688 -0.604486 O 11.234089 11.928019 1.368208 -0.599099 O 11.393083 14.139769 1.609750 -0.575162 O 3.299667 14.313327 7.003128 -0.576269 O 3.253228 12.086743 6.885535 -0.590511 O 9.646823 13.086555 14.627591 -0.502761 O 3.520370 4.089734 7.290754 -0.594929 O 3.548019 6.300000 7.079404 -0.579502 O 11.789341 4.330045 1.960939 -0.562950 O 11.413438 6.460207 1.431772 -0.604437 O 6.600383 4.511019 6.577251 -0.599071 O 6.441389 6.722769 6.335709 -0.575086 O 1.888805 6.896327 0.942331 -0.576210 O 1.935244 4.669743 1.059924 -0.590512 O 5.918595 5.669555 9.208788 -0.502788 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 Mn 0.249692 3.689364 0.243131 1.021686 166.625008 0.36916297E+04 0.13883269E+06 23.687185 19.244004 0.065913 1.811265 0.999962 54.348555 159.817403 0.432941 0.376187 -1.164872 0.008275 -0.040016 0.011208 0.042372 0.008061 -0.013734 -0.095896 0.082215 0.110473 -0.118664 0.019386 0.099278 28.180431 26.792242 0.472876 0.199482 31.336283 10.624376 26.412767 4.728152 2 Mn 4.938781 11.106364 7.702328 1.021471 166.642899 0.36921236E+04 0.13885675E+06 23.689418 19.245742 0.065685 1.811175 0.999963 54.351021 159.830977 0.432903 0.376205 -1.164851 -0.008288 -0.040078 -0.011262 0.042447 -0.008066 -0.013729 0.095778 0.082354 0.110481 -0.118609 0.019447 0.099162 28.183248 26.794807 -0.472832 0.199372 31.339408 -10.625837 26.415530 4.727878 3 Mn 10.127253 11.144636 15.647788 1.021259 166.665160 0.36927478E+04 0.13888688E+06 23.691912 19.247718 0.065493 1.811089 0.999963 54.354578 159.848216 0.432867 0.376218 -1.164834 -0.008295 0.040153 -0.011303 0.042530 0.008092 -0.013742 -0.095639 0.082499 0.110444 -0.118536 0.019506 0.099030 28.186266 26.797400 0.472841 0.199420 31.343246 10.627164 26.418152 4.727582 4 Mn 5.438164 3.727636 8.188591 1.021456 166.639442 0.36920679E+04 0.13885415E+06 23.689150 19.245662 0.065659 1.811173 0.999963 54.350463 159.829110 0.432902 0.376207 -1.164849 0.008284 0.040068 0.011256 0.042435 -0.008075 -0.013744 0.095782 0.082350 0.110463 -0.118611 0.019441 0.099169 28.182701 26.794156 -0.472925 0.199567 31.339116 -10.625309 26.414832 4.727856 5 Mn 0.000000 0.000000 0.000000 1.069959 154.395791 0.32420856E+04 0.11833806E+06 23.390243 18.789403 0.058499 1.821758 0.999935 52.767094 154.165208 0.410935 0.408350 -1.138273 0.000003 -0.000036 0.000012 0.000038 -0.039485 -0.021419 0.079407 0.059721 0.095341 -0.099994 0.000265 0.099729 28.083440 25.144427 2.161870 1.438627 33.593494 -6.575870 25.512400 4.715845 6 Mn 5.188473 7.417000 7.945460 1.069968 154.396295 0.32420967E+04 0.11833854E+06 23.390258 18.789412 0.058503 1.821759 0.999935 52.767200 154.165453 0.410936 0.408349 -1.138273 0.000001 -0.000001 0.000011 0.000012 0.039489 -0.021425 -0.079406 0.059720 0.095333 -0.099993 0.000260 0.099733 28.083434 25.144493 -2.161784 1.438698 33.593315 6.575839 25.512495 4.715884 7 Mn 0.000000 7.417000 0.000000 1.059672 180.293266 0.36730924E+04 0.13781530E+06 24.963593 19.347560 0.057783 1.815252 0.999918 53.338086 156.121273 0.427158 0.382166 -1.161523 -0.000010 0.000068 0.000022 0.000072 0.043338 -0.013448 0.225489 0.046972 0.272410 -0.236928 -0.013970 0.250898 30.267527 29.189128 -0.559756 0.154366 32.178382 -15.300880 29.435070 4.779151 8 Mn 5.188473 0.000000 7.945460 1.059652 180.287459 0.36729710E+04 0.13780939E+06 24.962958 19.347149 0.057818 1.815268 0.999918 53.337459 156.117905 0.427166 0.382162 -1.161527 -0.000000 0.000005 -0.000008 0.000009 -0.043338 -0.013450 -0.225537 0.046925 0.272446 -0.236957 -0.013999 0.250957 30.266692 29.188374 0.559719 0.154340 32.177336 15.300384 29.434365 4.779007 9 H 7.253695 0.811420 12.850986 0.095015 1.047801 0.76990987E+01 0.75847907E+02 1.771362 1.671038 -1.287274 2.253644 0.993318 3.927917 11.496084 0.457129 1.360079 -0.689150 0.023008 -0.019481 -0.011531 0.032278 -0.005292 0.001592 0.011778 0.010441 -0.009522 -0.016235 0.005591 0.010644 1.817017 2.011917 -0.480524 -0.158414 1.909730 0.207842 1.529403 -0.000072 10 H 5.195334 0.784719 11.856215 0.110564 1.137929 0.86348107E+01 0.86779607E+02 1.826301 1.739069 -1.086459 2.360710 0.996254 3.675250 10.558892 0.464012 1.313445 -0.701284 -0.004548 -0.019703 -0.029102 0.035437 -0.000500 0.001242 0.012431 0.006208 -0.004100 -0.014418 0.003825 0.010593 1.849768 1.689704 0.005082 0.215974 1.776598 0.401070 2.083001 -0.000301 11 H 3.919438 3.647681 14.379693 0.120691 1.042368 0.75167238E+01 0.71919063E+02 1.634018 1.555226 -0.868106 2.469863 0.999174 3.265699 8.731237 0.530519 1.206673 -0.726763 -0.026150 0.024071 0.012592 0.037706 -0.007499 0.003128 0.012023 0.007623 -0.012111 -0.017372 0.005373 0.011999 1.649418 1.860895 -0.314042 -0.171771 1.649794 0.237179 1.437564 0.000036 12 H 6.071537 3.770803 15.275940 0.114796 1.017930 0.72413405E+01 0.69106178E+02 1.649578 1.556528 -0.870344 2.465281 0.999122 3.354672 9.157515 0.511543 1.254660 -0.714864 0.006845 0.026062 0.028405 0.039153 -0.005469 0.005687 0.013490 0.000273 -0.003487 -0.017323 0.004167 0.013156 1.681438 1.463242 0.093360 0.145138 1.751124 0.467440 1.829949 -0.000090 13 H 1.229484 1.648057 9.766559 0.120640 0.983144 0.70763186E+01 0.67674264E+02 1.659425 1.575265 -1.002107 2.409631 0.997859 3.463854 9.712284 0.487034 1.315016 -0.700973 -0.001973 -0.004355 -0.035622 0.035941 0.001780 -0.001989 0.001189 0.012343 0.034926 -0.012333 0.000319 0.012014 1.693704 1.599446 0.067229 0.107205 1.321518 0.089001 2.160149 -0.000092 14 H 2.021625 2.078243 14.262100 0.121155 1.079690 0.80917963E+01 0.79120242E+02 1.699879 1.635569 -0.963841 2.428125 0.998333 3.340463 9.125750 0.505289 1.239721 -0.719508 0.004078 0.001152 0.037062 0.037304 0.001320 -0.002465 -0.001089 0.011728 0.040226 -0.012741 -0.001146 0.013887 1.706942 1.643321 0.064677 0.075138 1.326898 0.059153 2.150607 0.000007 15 H -0.724105 0.250695 9.579046 0.113954 1.092116 0.78668829E+01 0.76327511E+02 1.701270 1.601826 -0.932693 2.435291 0.998369 3.373501 9.159434 0.516141 1.223092 -0.722447 0.024836 -0.023697 -0.010576 0.035920 -0.007738 0.003589 0.010566 0.007713 -0.009919 -0.016277 0.005178 0.011099 1.734135 1.949481 -0.322625 -0.223751 1.671713 0.264814 1.581212 0.000023 16 H 9.841455 0.155757 8.641482 0.114997 1.005887 0.70499779E+01 0.66988384E+02 1.650134 1.545153 -0.880583 2.461637 0.998880 3.384819 9.290885 0.507584 1.269949 -0.711028 -0.006306 -0.023417 -0.027578 0.036725 -0.005161 0.006736 0.012209 0.004884 -0.000412 -0.017089 0.005715 0.011374 1.694354 1.454275 0.076823 0.087992 1.697389 0.476686 1.931399 -0.000103 17 H 8.611604 3.023169 11.196742 0.102651 1.010512 0.72957147E+01 0.70885178E+02 1.731083 1.628912 -1.236362 2.286813 0.993905 3.798498 11.026204 0.462232 1.363825 -0.688950 -0.023534 0.021597 0.011339 0.033895 -0.006728 0.003142 0.010083 0.010331 -0.010974 -0.015740 0.005093 0.010647 1.780910 1.977741 -0.479818 -0.175991 1.861002 0.208454 1.503988 -0.000095 18 H 10.663189 2.986084 12.194691 0.111699 1.133133 0.85102774E+01 0.85189733E+02 1.820614 1.725591 -1.061212 2.372422 0.997055 3.644239 10.437756 0.466337 1.312088 -0.701697 0.004080 0.018955 0.029444 0.035254 -0.001926 -0.000425 0.010851 0.005314 -0.008142 -0.012942 0.003536 0.009405 1.851606 1.668931 0.008447 0.221424 1.719239 0.408056 2.166647 -0.000231 19 H 2.685939 0.980527 4.738672 0.158980 0.902662 0.61369630E+01 0.56929081E+02 1.608213 1.492432 -0.945943 2.448246 0.998958 3.342103 9.385156 0.485131 1.361027 -0.691416 -0.001877 -0.018187 0.014402 0.023275 0.002707 0.005827 -0.002882 -0.003079 -0.005659 -0.008524 0.003892 0.004633 1.672629 1.270595 0.062894 -0.060562 2.080381 -0.492664 1.666913 0.000106 20 H 2.621541 2.546998 4.729137 0.160888 0.890815 0.60650673E+01 0.56008691E+02 1.586527 1.478372 -0.917002 2.465305 0.999171 3.281567 9.147380 0.490821 1.351335 -0.693740 -0.003522 0.018005 0.014839 0.023597 -0.003475 0.006562 0.002835 -0.000201 -0.003566 -0.008991 0.002595 0.006396 1.643502 1.273171 -0.101847 -0.091454 2.040076 0.463407 1.617258 0.000172 21 H 3.728223 1.803814 3.904399 0.161175 0.914989 0.66187622E+01 0.61343598E+02 1.517321 1.472203 -0.693452 2.574198 0.999990 2.987844 7.861644 0.538175 1.227977 -0.723607 0.025054 0.001246 -0.003917 0.025389 0.001332 -0.000367 0.000345 0.021227 0.011869 -0.012683 0.003940 0.008743 1.521828 1.884047 0.037223 -0.166519 1.393101 -0.009841 1.288337 0.000217 22 H 8.311722 8.228420 10.985392 0.094995 1.047838 0.76994664E+01 0.75852673E+02 1.771427 1.671096 -1.287270 2.253637 0.993317 3.928065 11.496722 0.457112 1.360108 -0.689144 -0.023010 -0.019475 0.011534 0.032277 0.005293 0.001594 -0.011781 0.010441 -0.009525 -0.016239 0.005593 0.010646 1.817086 2.012003 0.480547 -0.158417 1.909799 -0.207850 1.529455 -0.000073 23 H 10.370083 8.201719 11.980164 0.110540 1.138018 0.86357402E+01 0.86791898E+02 1.826446 1.739201 -1.086550 2.360656 0.996252 3.675528 10.560114 0.463975 1.313504 -0.701271 0.004548 -0.019696 0.029103 0.035434 0.000502 0.001242 -0.012431 0.006215 -0.004100 -0.014420 0.003828 0.010591 1.849917 1.689847 -0.005078 0.216002 1.776731 -0.401109 2.083174 -0.000299 24 H -1.000020 11.064681 9.456686 0.120682 1.042356 0.75166296E+01 0.71918051E+02 1.634019 1.555228 -0.868120 2.469859 0.999174 3.265698 8.731273 0.530512 1.206691 -0.726759 0.026153 0.024067 -0.012597 0.037708 0.007499 0.003127 -0.012025 0.007627 -0.012107 -0.017373 0.005373 0.012000 1.649419 1.860896 0.314038 -0.171768 1.649794 -0.237179 1.437566 0.000028 25 H 9.493880 11.187803 8.560438 0.114792 1.017902 0.72411079E+01 0.69103509E+02 1.649563 1.556514 -0.870373 2.465274 0.999121 3.354642 9.157449 0.511539 1.254678 -0.714861 -0.006845 0.026062 -0.028411 0.039157 0.005469 0.005686 -0.013493 0.000273 -0.003482 -0.017325 0.004166 0.013159 1.681423 1.463232 -0.093359 0.145137 1.751106 -0.467433 1.829932 -0.000098 26 H 1.689934 9.065057 14.069820 0.120628 0.983170 0.70765803E+01 0.67677545E+02 1.659468 1.575305 -1.002132 2.409611 0.997859 3.463958 9.712703 0.487021 1.315034 -0.700969 0.001975 -0.004347 0.035620 0.035938 -0.001780 -0.001988 -0.001187 0.012348 0.034927 -0.012336 0.000321 0.012014 1.693749 1.599499 -0.067233 0.107207 1.321550 -0.088999 2.160197 -0.000085 27 H 0.897793 9.495243 9.574279 0.121123 1.079733 0.80922511E+01 0.79126201E+02 1.699966 1.635650 -0.963917 2.428090 0.998333 3.340580 9.126308 0.505257 1.239774 -0.719497 -0.004078 0.001157 -0.037064 0.037306 -0.001321 -0.002465 0.001086 0.011729 0.040231 -0.012742 -0.001146 0.013888 1.707031 1.643414 -0.064682 0.075140 1.326958 -0.059158 2.150721 -0.000002 28 H 3.643522 7.667695 14.257333 0.113911 1.092280 0.78683786E+01 0.76345721E+02 1.701440 1.601977 -0.932823 2.435203 0.998368 3.373829 9.160574 0.516117 1.223091 -0.722446 -0.024836 -0.023689 0.010571 0.035913 0.007736 0.003589 -0.010567 0.007715 -0.009914 -0.016277 0.005180 0.011097 1.734312 1.949697 0.322671 -0.223778 1.671876 -0.264851 1.581362 0.000031 29 H 5.723963 7.572757 15.194897 0.114964 1.006072 0.70515838E+01 0.67007182E+02 1.650291 1.545292 -0.880735 2.461524 0.998878 3.385199 9.292049 0.507581 1.269889 -0.711040 0.006304 -0.023406 0.027572 0.036712 0.005164 0.006734 -0.012208 0.004889 -0.000411 -0.017090 0.005719 0.011371 1.694518 1.454412 -0.076835 0.088009 1.697551 -0.476751 1.931591 -0.000096 30 H 6.953813 10.440169 12.639637 0.102654 1.010487 0.72954769E+01 0.70882168E+02 1.731045 1.628878 -1.236312 2.286839 0.993905 3.798416 11.025849 0.462241 1.363812 -0.688953 0.023535 0.021596 -0.011341 0.033895 0.006729 0.003139 -0.010084 0.010329 -0.010973 -0.015740 0.005091 0.010648 1.780871 1.977698 0.479803 -0.175987 1.860958 -0.208446 1.503957 -0.000094 31 H 4.902229 10.403084 11.641687 0.111703 1.133128 0.85102241E+01 0.85189095E+02 1.820611 1.725588 -1.061235 2.372414 0.997055 3.644224 10.437718 0.466336 1.312092 -0.701697 -0.004079 0.018953 -0.029446 0.035255 0.001927 -0.000427 -0.010851 0.005315 -0.008142 -0.012942 0.003536 0.009406 1.851604 1.668930 -0.008447 0.221423 1.719236 -0.408056 2.166645 -0.000232 32 H 2.502533 8.397527 3.206787 0.158968 0.902778 0.61379090E+01 0.56939602E+02 1.608285 1.492494 -0.945840 2.448255 0.998959 3.342297 9.385603 0.485150 1.360931 -0.691433 0.001878 -0.018173 -0.014403 0.023264 -0.002708 0.005827 0.002884 -0.003077 -0.005647 -0.008524 0.003891 0.004633 1.672706 1.270644 -0.062896 -0.060562 2.080479 0.492699 1.666996 0.000110 33 H 2.566931 9.963998 3.216322 0.160929 0.890696 0.60641049E+01 0.55997976E+02 1.586438 1.478296 -0.917074 2.465310 0.999171 3.281364 9.146875 0.490810 1.351410 -0.693725 0.003522 0.018018 -0.014836 0.023604 0.003474 0.006562 -0.002832 -0.000204 -0.003572 -0.008990 0.002594 0.006396 1.643406 1.273110 0.101838 -0.091446 2.039948 -0.463362 1.617160 0.000175 34 H 1.460250 9.220814 4.041061 0.161197 0.914976 0.66186306E+01 0.61341960E+02 1.517289 1.472175 -0.693453 2.574198 0.999990 2.987811 7.861483 0.538189 1.227953 -0.723611 -0.025051 0.001261 0.003920 0.025387 -0.001333 -0.000369 -0.000345 0.021224 0.011874 -0.012682 0.003941 0.008742 1.521796 1.884000 -0.037229 -0.166513 1.393075 0.009843 1.288314 0.000216 35 H 3.123250 14.022580 3.039933 0.094981 1.047887 0.76999149E+01 0.75858112E+02 1.771471 1.671136 -1.287298 2.253614 0.993316 3.928181 11.497097 0.457111 1.360093 -0.689146 -0.023010 0.019472 0.011534 0.032275 -0.005293 0.001594 0.011783 0.010442 -0.009528 -0.016241 0.005594 0.010647 1.817132 2.012057 -0.480564 -0.158422 1.909848 0.207857 1.529492 -0.000072 36 H 5.181611 14.049281 4.034704 0.110516 1.138033 0.86358703E+01 0.86793430E+02 1.826458 1.739212 -1.086546 2.360653 0.996252 3.675548 10.560144 0.463976 1.313500 -0.701272 0.004548 0.019697 0.029104 0.035436 -0.000503 0.001242 0.012434 0.006215 -0.004100 -0.014423 0.003828 0.010594 1.849929 1.689859 0.005079 0.216005 1.776742 0.401112 2.083187 -0.000301 37 H 6.457507 11.186319 1.511226 0.120633 1.042378 0.75168184E+01 0.71920307E+02 1.634052 1.555257 -0.868173 2.469833 0.999173 3.265736 8.731401 0.530502 1.206706 -0.726757 0.026156 -0.024066 -0.012601 0.037711 -0.007499 0.003126 0.012026 0.007629 -0.012105 -0.017375 0.005374 0.012001 1.649452 1.860938 -0.314050 -0.171774 1.649827 0.237187 1.437593 0.000037 38 H 4.305408 11.063197 0.614979 0.114754 1.017938 0.72414322E+01 0.69107412E+02 1.649609 1.556556 -0.870461 2.465227 0.999121 3.354728 9.157752 0.511528 1.254690 -0.714859 -0.006844 -0.026059 -0.028414 0.039157 -0.005470 0.005686 0.013494 0.000273 -0.003477 -0.017325 0.004165 0.013160 1.681471 1.463272 0.093361 0.145143 1.751156 0.467452 1.829985 -0.000090 39 H 9.147461 13.185943 6.124360 0.120611 0.983190 0.70767591E+01 0.67679662E+02 1.659490 1.575325 -1.002147 2.409599 0.997859 3.464003 9.712849 0.487018 1.315034 -0.700969 0.001975 0.004354 0.035619 0.035939 0.001780 -0.001989 0.001189 0.012348 0.034925 -0.012335 0.000321 0.012014 1.693772 1.599521 0.067234 0.107209 1.321565 0.089002 2.160231 -0.000091 40 H 8.355320 12.755757 1.628819 0.121094 1.079716 0.80920950E+01 0.79124340E+02 1.699963 1.635647 -0.963934 2.428088 0.998332 3.340545 9.126211 0.505251 1.239794 -0.719494 -0.004077 -0.001161 -0.037067 0.037309 0.001322 -0.002465 -0.001085 0.011728 0.040235 -0.012742 -0.001147 0.013889 1.707028 1.643411 0.064682 0.075141 1.326955 0.059157 2.150716 0.000006 41 H 11.101050 14.583305 6.311873 0.113909 1.092251 0.78681329E+01 0.76342874E+02 1.701427 1.601966 -0.932826 2.435209 0.998368 3.373785 9.160479 0.516111 1.223112 -0.722442 -0.024838 0.023690 0.010572 0.035916 -0.007738 0.003589 0.010568 0.007718 -0.009918 -0.016279 0.005180 0.011099 1.734298 1.949679 -0.322665 -0.223774 1.671863 0.264848 1.581352 0.000022 42 H 0.535490 14.678243 7.249437 0.114959 1.006049 0.70513957E+01 0.67005086E+02 1.650285 1.545287 -0.880726 2.461535 0.998878 3.385168 9.292005 0.507574 1.269914 -0.711035 0.006304 0.023410 0.027573 0.036716 -0.005163 0.006735 0.012209 0.004890 -0.000414 -0.017091 0.005719 0.011373 1.694512 1.454408 0.076834 0.088009 1.697544 0.476748 1.931585 -0.000104 43 H 1.765341 11.810831 4.694177 0.102638 1.010487 0.72954900E+01 0.70882484E+02 1.731064 1.628895 -1.236291 2.286848 0.993905 3.798450 11.026042 0.462230 1.363839 -0.688948 0.023536 -0.021593 -0.011345 0.033896 -0.006729 0.003141 0.010085 0.010330 -0.010969 -0.015742 0.005094 0.010648 1.780892 1.977725 -0.479812 -0.175990 1.860978 0.208449 1.503973 -0.000095 44 H -0.286244 11.847916 3.696228 0.111686 1.133124 0.85102225E+01 0.85189444E+02 1.820646 1.725619 -1.061294 2.372393 0.997054 3.644255 10.437977 0.466317 1.312140 -0.701687 -0.004079 -0.018952 -0.029450 0.035258 -0.001926 -0.000428 0.010851 0.005316 -0.008146 -0.012942 0.003536 0.009406 1.851640 1.668963 0.008446 0.221429 1.719267 0.408066 2.166689 -0.000233 45 H 7.691006 13.853473 11.152247 0.158957 0.902789 0.61380024E+01 0.56940726E+02 1.608305 1.492510 -0.945914 2.448222 0.998958 3.342333 9.385747 0.485145 1.360940 -0.691432 0.001880 0.018177 -0.014402 0.023267 0.002708 0.005826 -0.002883 -0.003079 -0.005651 -0.008523 0.003891 0.004631 1.672728 1.270657 0.062899 -0.060564 2.080509 -0.492710 1.667016 0.000107 46 H 7.755404 12.287002 11.161782 0.160905 0.890742 0.60644736E+01 0.56002023E+02 1.586468 1.478321 -0.917007 2.465324 0.999171 3.281438 9.147023 0.490817 1.351374 -0.693733 0.003525 -0.018015 -0.014834 0.023601 -0.003475 0.006562 0.002833 -0.000203 -0.003569 -0.008990 0.002594 0.006396 1.643438 1.273130 -0.101842 -0.091449 2.039992 0.463376 1.617191 0.000173 47 H 6.648722 13.030186 11.986520 0.161172 0.915007 0.66189089E+01 0.61345150E+02 1.517322 1.472205 -0.693442 2.574194 0.999990 2.987870 7.861663 0.538184 1.227952 -0.723612 -0.025049 -0.001258 0.003923 0.025386 0.001332 -0.000370 0.000344 0.021222 0.011877 -0.012682 0.003942 0.008740 1.521830 1.884048 0.037230 -0.166519 1.393103 -0.009843 1.288340 0.000218 48 H 2.065223 6.605580 4.905527 0.095014 1.047859 0.76996355E+01 0.75854496E+02 1.771417 1.671088 -1.287335 2.253606 0.993317 3.928063 11.496599 0.457125 1.360065 -0.689152 0.023008 0.019480 -0.011528 0.032276 0.005291 0.001591 -0.011779 0.010443 -0.009526 -0.016236 0.005592 0.010644 1.817075 2.011985 0.480544 -0.158418 1.909790 -0.207850 1.529448 -0.000074 49 H 0.006862 6.632281 3.910755 0.110572 1.137941 0.86349273E+01 0.86780976E+02 1.826300 1.739069 -1.086423 2.360719 0.996254 3.675279 10.558949 0.464017 1.313428 -0.701287 -0.004549 0.019704 -0.029098 0.035435 0.000501 0.001243 -0.012432 0.006209 -0.004099 -0.014419 0.003825 0.010594 1.849767 1.689707 -0.005082 0.215975 1.776594 -0.401065 2.082998 -0.000300 50 H 11.376965 3.769319 6.434233 0.120705 1.042285 0.75159556E+01 0.71909806E+02 1.633930 1.555146 -0.868022 2.469916 0.999175 3.265526 8.730631 0.530533 1.206673 -0.726763 -0.026152 -0.024072 0.012598 0.037711 0.007500 0.003126 -0.012023 0.007624 -0.012110 -0.017372 0.005371 0.012001 1.649328 1.860787 0.314018 -0.171759 1.649706 -0.237160 1.437492 0.000026 51 H 0.883065 3.646197 7.330481 0.114816 1.017845 0.72405799E+01 0.69097099E+02 1.649491 1.556450 -0.870295 2.465320 0.999122 3.354489 9.156892 0.511554 1.254667 -0.714863 0.006845 -0.026063 0.028410 0.039157 0.005468 0.005686 -0.013491 0.000268 -0.003482 -0.017322 0.004164 0.013158 1.681348 1.463167 -0.093351 0.145124 1.751029 -0.467402 1.829847 -0.000100 52 H 8.687011 5.768943 1.821099 0.120656 0.983162 0.70764750E+01 0.67676053E+02 1.659430 1.575269 -1.002110 2.409626 0.997859 3.463885 9.712354 0.487039 1.314994 -0.700977 -0.001974 0.004358 -0.035620 0.035940 -0.001779 -0.001989 -0.001190 0.012343 0.034922 -0.012333 0.000320 0.012013 1.693710 1.599450 -0.067229 0.107205 1.321521 -0.089000 2.160158 -0.000085 53 H 9.479152 5.338757 6.316640 0.121160 1.079610 0.80910309E+01 0.79110942E+02 1.699809 1.635504 -0.963791 2.428164 0.998334 3.340300 9.125221 0.505293 1.239739 -0.719505 0.004076 -0.001155 0.037067 0.037309 -0.001320 -0.002465 0.001087 0.011724 0.040232 -0.012740 -0.001148 0.013888 1.706870 1.643248 -0.064672 0.075136 1.326851 -0.059150 2.150513 -0.000003 54 H 6.733423 7.166305 1.633586 0.113966 1.092061 0.78663855E+01 0.76321568E+02 1.701225 1.601786 -0.932654 2.435321 0.998370 3.373390 9.159101 0.516142 1.223108 -0.722443 0.024838 0.023701 -0.010576 0.035924 0.007739 0.003589 -0.010566 0.007711 -0.009924 -0.016277 0.005177 0.011100 1.734089 1.949427 0.322614 -0.223744 1.671669 -0.264802 1.581171 0.000032 55 H 4.652982 7.261243 0.696022 0.115018 1.005853 0.70496916E+01 0.66985058E+02 1.650104 1.545127 -0.880548 2.461661 0.998880 3.384753 9.290696 0.507585 1.269958 -0.711026 -0.006303 0.023422 -0.027578 0.036727 0.005160 0.006735 -0.012209 0.004881 -0.000418 -0.017088 0.005715 0.011374 1.694322 1.454249 -0.076820 0.087988 1.697357 -0.476672 1.931359 -0.000095 56 H 3.423132 4.393831 3.251282 0.102672 1.010502 0.72956302E+01 0.70884176E+02 1.731070 1.628901 -1.236336 2.286826 0.993905 3.798475 11.026135 0.462234 1.363823 -0.688950 -0.023533 -0.021596 0.011343 0.033894 0.006728 0.003144 -0.010083 0.010331 -0.010969 -0.015741 0.005095 0.010646 1.780897 1.977725 0.479813 -0.175989 1.860987 -0.208451 1.503979 -0.000094 57 H 5.474716 4.430916 4.249232 0.111728 1.133054 0.85095508E+01 0.85180776E+02 1.820544 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13.717000 0.866055 -0.579541 39.337699 0.55560345E+03 0.13472657E+05 9.164581 7.302143 0.329557 2.157624 0.995897 27.768519 73.414984 0.701860 0.359888 -1.137783 0.016177 -0.039345 -0.004917 0.042824 -0.032282 -0.054343 -0.020822 -0.041451 0.134826 -0.086293 0.015069 0.071224 10.502455 10.264222 -4.999981 2.495874 14.185009 -2.482981 7.058135 0.043862 181 O 6.045131 11.747045 5.984520 -0.562965 35.773486 0.53063148E+03 0.12727801E+05 8.621538 7.115614 0.273376 2.136837 0.996431 27.739889 73.086715 0.713646 0.357819 -1.138729 0.007703 0.006990 -0.013221 0.016822 0.032775 0.059232 -0.047129 -0.011734 -0.117055 -0.103131 0.049823 0.053308 9.793263 9.147213 4.399572 -2.460194 11.984826 -3.092839 8.247751 0.041813 182 O 6.421034 13.877207 6.513688 -0.604486 40.643814 0.56051127E+03 0.13627599E+05 9.330098 7.281917 0.377794 2.155357 0.997232 28.454782 75.437481 0.710122 0.354763 -1.141366 0.037659 -0.029457 -0.020262 0.051927 -0.049643 0.064634 0.038421 -0.007276 -0.002589 -0.103065 0.038684 0.064381 10.837002 7.915569 -2.497845 -2.809232 12.785830 6.013624 11.809607 0.048849 183 O 11.234089 11.928019 1.368208 -0.599099 38.029781 0.55240882E+03 0.13393741E+05 8.964010 7.259703 0.259818 2.122262 0.996049 28.358774 75.298677 0.706084 0.357774 -1.137942 -0.015813 0.034834 0.004026 0.038467 -0.038847 0.058478 0.041428 0.006395 -0.009950 -0.093083 0.033693 0.059391 10.213887 7.658363 -2.602962 -3.018648 11.682521 4.948152 11.300777 0.045435 184 O 11.393083 14.139769 1.609750 -0.575162 35.470245 0.52117738E+03 0.12438097E+05 8.536769 7.026918 0.325959 2.151411 0.996537 27.759110 72.821372 0.722374 0.355284 -1.141386 -0.008990 -0.015351 0.009078 0.019972 0.033824 0.061909 -0.041247 -0.019550 -0.082858 -0.098907 0.046496 0.052411 9.700333 8.373918 3.960058 -2.872283 12.000098 -3.703266 8.726984 0.042688 185 O 3.299667 14.313327 7.003128 -0.576269 38.098245 0.54003797E+03 0.12973758E+05 8.880523 7.128034 0.569884 2.233617 0.997810 27.546189 71.966238 0.722633 0.352815 -1.145978 -0.032184 -0.020600 0.008782 0.039208 0.052213 -0.054604 0.030054 -0.033661 0.089544 -0.099452 0.037708 0.061743 10.059803 9.897300 4.035697 2.562811 12.710643 2.740662 7.571464 0.038483 186 O 3.253228 12.086743 6.885535 -0.590511 41.854205 0.58692680E+03 0.14428226E+05 9.545346 7.488835 0.242409 2.116324 0.996854 28.353959 75.469240 0.695346 0.358324 -1.139059 -0.023015 0.024841 -0.012161 0.035981 -0.047894 -0.056249 -0.029749 -0.069129 0.112289 -0.106004 0.040325 0.065678 11.101543 10.682681 -5.554550 2.320839 15.445912 -2.892928 7.176037 0.044600 187 O 9.646823 13.086555 14.627591 -0.502761 40.519066 0.52397909E+03 0.12501232E+05 9.293658 7.118962 -0.036898 2.077903 0.991600 26.309732 68.640507 0.707810 0.362703 -1.137366 0.009633 0.001275 -0.053930 0.054798 -0.004299 0.048190 -0.007085 0.088450 0.003306 -0.046054 -0.029479 0.075534 10.733283 9.610477 0.114946 5.482627 9.140676 0.077516 13.448696 0.066907 188 O 3.520370 4.089734 7.290754 -0.594929 36.784566 0.54021199E+03 0.12958047E+05 8.615324 7.080960 0.667096 2.260020 0.998705 27.639955 71.776331 0.733634 0.348058 -1.151731 -0.026721 0.039257 0.022047 0.052356 -0.042277 -0.041199 -0.027926 -0.025588 0.070883 -0.079882 0.032125 0.047757 9.644790 9.617163 -3.331191 2.900076 11.543138 -3.004080 7.774069 0.044344 189 O 3.548019 6.300000 7.079404 -0.579502 39.336511 0.55558449E+03 0.13472092E+05 9.164444 7.302060 0.329445 2.157599 0.995897 27.767988 73.413449 0.701858 0.359892 -1.137779 -0.016200 -0.039295 0.004950 0.042791 0.032271 -0.054357 0.020826 -0.041465 0.134807 -0.086298 0.015069 0.071229 10.502257 10.263917 4.999826 2.495798 14.184794 2.482956 7.058059 0.043846 190 O 11.789341 4.330045 1.960939 -0.562950 35.773525 0.53063425E+03 0.12727871E+05 8.621472 7.115586 0.273461 2.136855 0.996432 27.740286 73.087514 0.713655 0.357814 -1.138734 -0.007733 0.006987 0.013251 0.016859 -0.032768 0.059220 0.047111 -0.011760 -0.117062 -0.103110 0.049812 0.053297 9.793133 9.147034 -4.399477 -2.460081 11.984770 3.092721 8.247596 0.041847 191 O 11.413438 6.460207 1.431772 -0.604437 40.641929 0.56048072E+03 0.13626664E+05 9.329788 7.281707 0.377827 2.155378 0.997232 28.454200 75.435279 0.710134 0.354762 -1.141367 -0.037663 -0.029411 0.020237 0.051895 0.049645 0.064637 -0.038420 -0.007324 -0.002615 -0.103072 0.038700 0.064373 10.836597 7.915204 2.497673 -2.808985 12.785491 -6.013401 11.809096 0.048863 192 O 6.600383 4.511019 6.577251 -0.599071 38.027580 0.55237484E+03 0.13392675E+05 8.963546 7.259396 0.259968 2.122310 0.996050 28.358438 75.296447 0.706113 0.357765 -1.137951 0.015835 0.034835 -0.004045 0.038478 0.038851 0.058472 -0.041414 0.006341 -0.009991 -0.093075 0.033707 0.059368 10.213267 7.657840 2.602716 -3.018315 11.681914 -4.947772 11.300046 0.045416 193 O 6.441389 6.722769 6.335709 -0.575086 35.467468 0.52112983E+03 0.12436671E+05 8.536313 7.026599 0.325904 2.151413 0.996537 27.758058 72.817629 0.722391 0.355284 -1.141386 0.008998 -0.015303 -0.009056 0.019929 -0.033816 0.061918 0.041242 -0.019584 -0.082902 -0.098915 0.046508 0.052407 9.699737 8.373326 -3.959713 -2.871977 11.999418 3.702988 8.726466 0.042673 194 O 1.888805 6.896327 0.942331 -0.576210 38.096846 0.54001165E+03 0.12972975E+05 8.880356 7.127898 0.569798 2.233609 0.997810 27.545411 71.963916 0.722634 0.352818 -1.145974 0.032180 -0.020548 -0.008812 0.039185 -0.052217 -0.054610 -0.030054 -0.033708 0.089505 -0.099463 0.037728 0.061735 10.059609 9.896951 -4.035596 2.562730 12.710525 -2.740653 7.571352 0.038506 195 O 1.935244 4.669743 1.059924 -0.590512 41.856082 0.58695885E+03 0.14429206E+05 9.545590 7.489013 0.242436 2.116317 0.996855 28.354835 75.472006 0.695342 0.358321 -1.139062 0.023049 0.024859 0.012167 0.036018 0.047887 -0.056237 0.029738 -0.069127 0.112299 -0.105988 0.040318 0.065670 11.101833 10.682896 5.554702 2.320906 15.446412 2.892991 7.176192 0.044637 196 O 5.918595 5.669555 9.208788 -0.502788 40.520751 0.52400647E+03 0.12502062E+05 9.293946 7.119174 -0.036963 2.077874 0.991600 26.310324 68.642772 0.707795 0.362705 -1.137363 -0.009638 0.001336 0.053970 0.054840 0.004301 0.048182 0.007095 0.088436 0.003294 -0.046050 -0.029473 0.075523 10.733610 9.610743 -0.114963 5.482784 9.141052 -0.077505 13.449036 0.066909 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 39.951943 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= 61661 The rms potential error without charges in kcal/mol is= 5.22113 The rms potential error with partial charges in kcal/mol is= 0.73968 The RRMSE value at monopole order= 0.14167 The rms potential error with partial charges and cloud penetration in kcal/mol is= 0.72996 The RRMSE value at monopole order with cloud penetration is= 0.13981 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.40188 The RRMSE value at dipole order= 0.07697 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.38961 The RRMSE value at dipole order with cloud penetration= 0.07462 ****************************************************** 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.