94 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 10.542900 0.000000 0.000000 }, { -2.881383 11.272055 0.000000 }, { -2.126605 -4.707634 10.531651 }] In -1.330424 -3.238386 8.369924 1.573356 In 6.865336 9.802807 2.161727 1.573108 In 5.271450 0.000000 0.000000 1.506123 In 4.208147 -2.353817 5.265826 1.518277 P 1.942692 -0.263748 0.524476 1.519920 P 1.970396 -2.492999 8.040916 1.495859 P 7.099117 -1.154144 6.669695 1.431133 P 6.473603 -4.443886 10.007175 1.519856 P 3.564516 9.057420 2.490735 1.495824 P -1.564205 7.718565 3.861956 1.431023 C 5.714326 6.823654 5.493309 0.127414 C 6.247062 5.157951 7.005654 0.108933 C 5.624659 5.891119 4.460154 -0.142474 C 6.186959 4.169660 6.024104 -0.176385 C 5.856675 4.556643 4.691851 0.106283 C 5.739109 3.536584 3.637632 0.108020 C 4.948268 3.772437 2.477044 -0.161768 C 6.381917 2.315643 3.718726 -0.156832 C 4.823150 2.788629 1.520770 0.112059 C 6.252844 1.371637 2.696103 0.115733 C 2.406684 6.153559 6.369543 0.109894 C 1.653877 5.940004 4.151577 0.109814 C 2.757162 4.814598 6.396925 -0.166014 C 2.002827 4.606818 4.135779 -0.155940 C 2.574014 4.008787 5.266879 0.092848 C -0.179414 -0.259233 5.038342 0.127442 C -0.712150 1.406470 3.525997 0.108890 C -0.089747 0.673302 6.071497 -0.142462 C -0.652047 2.394761 4.507547 -0.176349 C -0.321763 2.007778 5.839800 0.106304 C -0.204197 3.027837 6.894019 0.108011 C 0.586644 2.791984 8.054607 -0.161778 C -0.847005 4.248778 6.812925 -0.156842 C 0.711762 3.775792 9.010881 0.112120 C -0.717932 5.192784 7.835548 0.115737 C 3.128228 0.410862 4.162108 0.109870 C 3.881035 0.624417 6.380074 0.109821 C 2.777750 1.749823 4.134726 -0.166044 C 3.532085 1.957603 6.395872 -0.155943 C 2.960898 2.555634 5.264772 0.092854 N 6.018429 6.456184 6.759214 -0.264189 N 5.451430 1.594343 1.622927 -0.258714 N 1.844758 6.719259 5.255294 -0.266792 N -0.483517 0.108237 3.772437 -0.264228 N 0.083482 4.970078 8.908724 -0.258693 N 3.690154 -0.154838 5.276357 -0.266785 O -3.417984 6.506592 9.594334 -0.810129 O -1.796519 9.963892 1.214299 -0.753159 O 0.520947 10.597337 0.715099 -0.705880 O 1.707787 1.126734 1.266958 -0.597836 O 0.605874 -2.861906 7.436399 -0.730382 O 2.214381 -3.250024 9.318405 -0.784252 O 3.058029 -2.687883 7.019345 -0.727740 O 1.942045 -0.947536 8.431640 -0.551032 O 8.382131 -1.879465 6.996176 -0.760367 O 5.891436 -2.033406 6.528570 -0.742072 O 7.311423 -0.340037 5.330069 -0.487636 O 6.811368 -0.073442 7.759720 -0.508368 O 8.952896 0.057829 0.937317 -0.809574 O 7.331431 -3.399471 9.317352 -0.753348 O 5.013965 -4.032916 9.816552 -0.706301 O 3.827125 5.437687 9.264693 -0.598314 O 4.929038 9.426327 3.095252 -0.730299 O 3.320531 9.814445 1.213246 -0.784326 O 2.476883 9.252304 3.512306 -0.727729 O 3.592867 7.511957 2.100011 -0.551030 O -2.847219 8.443886 3.535475 -0.760214 O -0.356524 8.597827 4.003081 -0.741966 O -1.776511 6.904458 5.201582 -0.487617 O -1.276456 6.637863 2.771931 -0.508331 H 5.529310 7.928479 5.281623 0.111660 H 6.501050 4.878367 8.081252 0.108396 H 5.355691 6.232293 3.406147 0.120387 H 6.399244 3.082959 6.295610 0.125897 H 4.420399 4.773669 2.340765 0.126739 H 7.025777 2.069701 4.626765 0.113957 H 4.171756 2.966123 0.602200 0.106740 H 6.827651 0.388722 2.751815 0.101340 H 2.584328 6.808030 7.285901 0.113209 H 1.192361 6.419474 3.225950 0.114925 H 3.198638 4.360185 7.344668 0.119178 H 1.827226 3.982757 3.198041 0.122382 H 0.005602 -1.364058 5.250028 0.111651 H 0.179221 0.332128 7.125504 0.120419 H 1.114513 1.790752 8.190886 0.126739 H -1.490865 4.494720 5.904886 0.113960 H 1.363156 3.598298 9.929451 0.106772 H -1.292739 6.175699 7.779836 0.101360 H 2.950584 -0.243609 3.245750 0.113174 H 4.342551 0.144947 7.305701 0.115000 H 2.336274 2.204236 3.186983 0.119117 H 3.707686 2.581664 7.333610 0.122413 H -0.966138 1.686054 2.450399 0.108307 H -0.864332 3.481462 4.236041 0.125884 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 In -1.330424 -3.238386 8.369924 1.573356 107.035790 0.22472766E+04 0.73253400E+05 15.337194 12.921948 1.087559 2.089187 0.999248 69.414999 178.654566 0.674379 0.278632 -1.279627 0.007164 0.079203 0.051446 0.094716 -0.026459 -0.024311 0.006992 -0.085184 -0.012490 -0.057047 0.001573 0.055473 17.457742 21.234563 -0.274047 0.157675 13.318311 -4.245852 17.820354 0.003251 2 In 6.865336 9.802807 2.161727 1.573108 107.041783 0.22474887E+04 0.73262034E+05 15.337665 12.922533 1.087935 2.089255 0.999250 69.418326 178.665145 0.674366 0.278631 -1.279629 -0.007163 -0.079326 -0.051502 0.094850 -0.026481 -0.024281 0.007095 -0.085195 -0.012105 -0.057058 0.001581 0.055477 17.458122 21.235115 -0.273808 0.157290 13.318535 -4.245537 17.820717 0.003348 3 In 5.271450 0.000000 0.000000 1.506123 162.414845 0.35114645E+04 0.12636639E+06 19.588217 15.819815 1.177062 2.102680 0.997858 71.182617 184.714573 0.636820 0.267267 -1.309455 0.000043 -0.000009 -0.000020 0.000048 -0.024191 -0.017826 -0.190680 0.068287 -0.174564 -0.227105 0.065754 0.161350 23.124318 23.950813 -0.535581 1.071523 18.553987 1.044887 26.868155 0.008882 4 In 4.208147 -2.353817 5.265826 1.518277 163.051513 0.35039113E+04 0.12608062E+06 19.767473 15.887547 1.044549 2.062813 0.998047 71.177016 184.948005 0.630114 0.270142 -1.305399 0.000001 -0.000005 0.000003 0.000006 0.057420 0.029329 -0.041324 0.249589 0.557828 -0.235521 0.041820 0.193701 23.513863 26.754839 -0.005483 -3.475765 25.237556 -2.412783 18.549193 0.007816 5 P 1.942692 -0.263748 0.524476 1.519920 63.630608 0.10233525E+04 0.29564649E+05 12.975570 10.200664 0.401594 1.925124 0.999942 46.302697 143.779375 0.556027 0.381297 -1.096583 0.008216 -0.079212 -0.018063 0.081660 -0.021578 0.014416 0.038019 -0.089333 0.000460 -0.059919 -0.007740 0.067659 14.887226 16.476851 0.938371 -0.594001 9.591713 -0.945460 18.593112 -0.015642 6 P 1.970396 -2.492999 8.040916 1.495859 64.371495 0.10061211E+04 0.28953437E+05 13.032463 10.124242 0.466489 1.941078 0.999927 46.633240 144.681959 0.557122 0.382037 -1.095682 0.021766 -0.028003 -0.018057 0.039799 0.008067 0.047137 0.023802 -0.000741 0.060502 -0.046498 -0.015958 0.062456 14.932723 14.972763 0.183914 -0.678902 13.397865 -2.906013 16.427540 -0.017537 7 P 7.099117 -1.154144 6.669695 1.431133 64.000236 0.11146936E+04 0.32814422E+05 12.895149 10.579000 0.331382 1.898111 0.999891 47.515490 147.688059 0.552627 0.376500 -1.102901 0.019740 -0.060011 0.016001 0.065169 0.010395 -0.055220 0.001056 0.006349 0.108656 -0.052975 -0.018762 0.071737 14.228534 17.101109 -0.720354 1.260841 14.544526 -1.923735 11.039966 -0.031126 8 P 6.473603 -4.443886 10.007175 1.519856 63.597992 0.10227166E+04 0.29541436E+05 12.970998 10.197192 0.401063 1.925193 0.999942 46.283599 143.704265 0.556151 0.381274 -1.096608 -0.008161 0.079226 0.018137 0.081684 -0.021627 0.014426 0.038010 -0.089092 0.000350 -0.059868 -0.007707 0.067575 14.881885 16.470881 0.937926 -0.593858 9.589034 -0.944717 18.585739 -0.015588 9 P 3.564516 9.057420 2.490735 1.495824 64.371699 0.10061272E+04 0.28953632E+05 13.032427 10.124226 0.466509 1.941084 0.999927 46.633253 144.681644 0.557127 0.382034 -1.095685 -0.021708 0.027993 0.018094 0.039778 0.008038 0.047069 0.023799 -0.000782 0.060702 -0.046450 -0.015960 0.062410 14.932658 14.972624 0.183886 -0.678889 13.397928 -2.906021 16.427421 -0.017535 10 P -1.564205 7.718565 3.861956 1.431023 64.006783 0.11148515E+04 0.32820156E+05 12.895871 10.579660 0.331580 1.898133 0.999891 47.518648 147.699176 0.552618 0.376494 -1.102909 -0.019752 0.060029 -0.016022 0.065194 0.010406 -0.055237 0.001054 0.006282 0.108678 -0.053013 -0.018735 0.071748 14.229289 17.102067 -0.720334 1.260893 14.545308 -1.923938 11.040494 -0.031144 11 C 5.714326 6.823654 5.493309 0.127414 29.219316 0.42373633E+03 0.99445477E+04 8.520639 7.073738 -0.086698 1.985208 0.998486 27.294082 79.599645 0.589363 0.442826 -1.043096 0.037011 -0.045709 0.035174 0.068529 0.012120 -0.013502 -0.023697 0.082254 -0.097647 -0.052766 -0.009515 0.062280 9.355237 5.599779 -0.356534 1.041537 12.578501 0.954147 9.887431 0.002659 12 C 6.247062 5.157951 7.005654 0.108933 28.598330 0.40448734E+03 0.93570450E+04 8.214401 6.787389 0.008015 2.009364 0.998850 27.153512 77.910401 0.619927 0.427102 -1.055499 -0.016692 0.053844 -0.043564 0.071243 0.016056 -0.013287 -0.030978 0.079658 -0.040689 -0.056047 0.000413 0.055634 8.920903 5.537919 -0.168866 1.379370 10.206271 2.098909 11.018518 0.002091 13 C 5.624659 5.891119 4.460154 -0.142474 35.457171 0.52548830E+03 0.12988489E+05 9.472923 7.724372 -0.143817 1.930620 0.997248 30.672666 91.208697 0.581991 0.425789 -1.055467 0.017689 0.002513 0.011105 0.021037 0.007186 -0.012476 -0.010207 0.084466 -0.030822 -0.040636 -0.010273 0.050909 10.500593 5.824517 -0.035647 1.170109 15.488644 2.230711 10.188619 0.004353 14 C 6.186959 4.169660 6.024104 -0.176385 35.815529 0.57094663E+03 0.14325600E+05 9.361544 7.937985 0.027728 1.972243 0.999172 31.173961 91.667597 0.589838 0.413863 -1.069094 -0.002873 0.011717 -0.010177 0.015783 0.000128 -0.011253 -0.016083 0.013242 -0.065588 -0.031613 0.009633 0.021980 10.026650 6.285274 -0.009526 1.541147 12.221767 3.076842 11.572910 0.002658 15 C 5.856675 4.556643 4.691851 0.106283 33.810029 0.42988089E+03 0.10120782E+05 9.403905 7.136352 -0.349604 1.901025 0.998737 27.296138 79.620133 0.585605 0.444258 -1.042703 0.010776 0.001439 0.001556 0.010983 0.006945 -0.010648 0.014992 0.049591 -0.013437 -0.033171 0.002765 0.030406 11.106909 5.627063 0.126030 1.352484 15.882882 4.759600 11.810783 0.000117 16 C 5.739109 3.536584 3.637632 0.108020 34.171430 0.42279019E+03 0.98864108E+04 9.389388 7.022529 -0.292138 1.918226 0.998613 26.990165 77.786923 0.598824 0.437415 -1.049524 0.002125 0.002981 -0.007013 0.007911 0.028256 -0.022975 -0.002511 0.008651 0.016488 -0.036107 -0.001849 0.037956 11.139077 6.955576 -1.236441 1.844982 14.609021 5.635536 11.852633 0.000145 17 C 4.948268 3.772437 2.477044 -0.161768 36.117313 0.52200797E+03 0.12792556E+05 9.395033 7.567079 0.112134 2.004798 0.999600 30.351503 87.867368 0.607596 0.411349 -1.071975 0.021194 -0.007744 0.002465 0.022699 0.006310 -0.024562 -0.027262 0.022197 -0.052352 -0.042617 0.001923 0.040693 10.372726 6.849380 -0.883998 2.181400 11.956833 4.185474 12.311966 0.001556 18 C 6.381917 2.315643 3.718726 -0.156832 37.408270 0.54198635E+03 0.13466157E+05 9.758289 7.806036 -0.058770 1.949882 0.998204 30.862019 91.255057 0.584718 0.421603 -1.060752 -0.013837 -0.004662 -0.013863 0.020134 0.029070 -0.023111 -0.029354 0.028298 0.018793 -0.040873 -0.014456 0.055329 10.955094 7.996495 -2.488020 1.666857 14.224302 3.966620 10.644485 0.002026 19 C 4.823150 2.788629 1.520770 0.112059 29.229018 0.38122176E+03 0.86607266E+04 8.264691 6.519391 0.227550 2.083279 0.999545 26.500654 74.548977 0.644855 0.418088 -1.064631 0.050680 -0.043918 0.026491 0.072104 0.016684 -0.030300 -0.036554 0.058896 -0.032820 -0.055184 -0.007130 0.062314 9.231579 6.276512 -1.095204 2.178054 9.738152 3.136894 11.680073 0.001069 20 C 6.252844 1.371637 2.696103 0.115733 30.605419 0.41957373E+03 0.98049513E+04 8.723111 6.988492 -0.047472 1.997559 0.997766 27.211804 78.727227 0.600453 0.436506 -1.048735 -0.036810 0.044326 -0.028195 0.064146 0.023925 -0.034979 -0.048122 0.039156 -0.023579 -0.060602 -0.011970 0.072572 9.747962 7.453330 -2.143682 1.987277 11.299601 2.803141 10.490953 0.000593 21 C 2.406684 6.153559 6.369543 0.109894 29.123861 0.43067478E+03 0.10155768E+05 8.486609 7.123291 -0.107287 1.976324 0.997544 27.663037 81.057635 0.587895 0.441818 -1.042945 -0.022372 -0.007131 -0.061978 0.066277 0.020960 -0.018391 -0.004126 0.085733 -0.000874 -0.047571 -0.006791 0.054362 9.264113 5.984824 -1.595035 1.301264 12.694082 0.812254 9.113432 0.001839 22 C 1.653877 5.940004 4.151577 0.109814 29.421851 0.40902244E+03 0.94938246E+04 8.405985 6.834317 0.010956 2.008938 0.999023 27.301604 78.614649 0.616223 0.428227 -1.054199 0.023232 0.006252 0.062019 0.066522 0.027568 -0.018440 -0.005942 0.091797 0.041187 -0.060415 0.004793 0.055622 9.280296 6.089644 -2.539559 1.312671 13.755000 -0.381213 7.996245 0.001374 23 C 2.757162 4.814598 6.396925 -0.166014 36.096644 0.58039311E+03 0.14727214E+05 9.633321 8.156308 -0.333187 1.855999 0.997211 31.972595 96.775687 0.561580 0.429830 -1.051493 -0.006526 0.013626 -0.014373 0.020853 0.013421 -0.009958 -0.009858 0.075376 -0.005450 -0.040818 -0.003037 0.043855 10.598291 6.607778 -1.588202 0.705479 15.493997 2.387409 9.693097 0.003027 24 C 2.002827 4.606818 4.135779 -0.155940 35.260502 0.53267155E+03 0.13164541E+05 9.318718 7.690585 0.055354 1.984517 0.998978 30.709939 90.273970 0.595209 0.416381 -1.065110 0.003057 0.008206 0.010263 0.013491 0.018982 -0.007534 0.011630 0.041253 0.044888 -0.038939 0.016552 0.022388 10.261984 6.569360 -2.736779 1.016267 16.031256 0.150660 8.185336 0.003035 25 C 2.574014 4.008787 5.266879 0.092848 32.824533 0.44421751E+03 0.10579592E+05 9.415308 7.413604 -0.536894 1.833966 0.997870 28.191075 83.610046 0.554292 0.463975 -1.028017 -0.000331 0.003272 -0.000984 0.003433 0.000268 -0.013715 -0.005399 0.003994 -0.070925 -0.028787 0.010040 0.018748 11.043022 6.550509 -2.735460 0.693120 18.064898 1.650153 8.513661 0.000140 26 C -0.179414 -0.259233 5.038342 0.127442 29.218318 0.42371838E+03 0.99440396E+04 8.520522 7.073639 -0.086778 1.985195 0.998485 27.293580 79.598324 0.589360 0.442833 -1.043091 -0.037016 0.045716 -0.035178 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-1.128637 -0.053191 0.011497 0.030948 0.062604 -0.012420 -0.013551 0.005283 0.038849 0.061961 -0.033415 0.001687 0.031728 12.795192 15.973799 -5.184137 3.249810 13.020483 -3.642947 9.391295 0.065108 68 O -0.356524 8.597827 4.003081 -0.741966 47.592483 0.81967443E+03 0.21901123E+05 10.569542 9.023232 -0.277157 1.933459 0.994635 30.701400 85.150883 0.615413 0.372490 -1.128249 0.044064 0.048343 -0.049761 0.082187 0.007633 -0.023152 0.006814 0.047724 0.122372 -0.046803 -0.005149 0.051952 11.617805 16.577739 4.008873 1.639655 11.020011 -0.099822 7.255665 0.116653 69 O -1.776511 6.904458 5.201582 -0.487617 36.274224 0.70154530E+03 0.17912027E+05 8.805786 8.352930 0.188549 2.123145 0.993630 27.454064 72.860866 0.643226 0.372952 -1.135298 -0.024848 0.000147 0.085914 0.089436 -0.011574 -0.012585 0.066321 -0.134468 0.087669 -0.083430 -0.026338 0.109768 9.191630 7.659933 0.577976 -0.495193 9.968079 -3.664262 9.946880 0.581983 70 O -1.276456 6.637863 2.771931 -0.508331 24.616210 0.44592347E+03 0.10167753E+05 6.514118 6.424410 0.831672 2.313025 0.999682 26.649384 66.873801 0.773934 0.347086 -1.155685 0.021419 -0.021398 -0.076952 0.082693 0.018478 -0.038405 -0.063367 -0.049438 0.071351 -0.059287 -0.035400 0.094688 6.362384 5.606530 -0.698829 -0.262404 7.275344 1.392468 6.205280 0.580205 71 H 5.529310 7.928479 5.281623 0.111660 1.316863 0.10272135E+02 0.10884130E+03 2.068431 1.926436 -1.497451 2.135107 0.989832 4.452610 13.548012 0.426671 1.354814 -0.689304 -0.007133 0.069232 -0.020166 0.072461 -0.003589 0.005627 -0.006953 -0.023837 -0.017994 -0.013359 -0.004638 0.017996 2.172746 1.732372 -0.196750 0.009214 3.071953 -0.166662 1.713914 0.000065 72 H 6.501050 4.878367 8.081252 0.108396 1.763002 0.14908396E+02 0.16934996E+03 2.328784 2.187801 -1.207585 2.262125 0.994636 4.141024 12.080679 0.447854 1.203971 -0.726855 0.014444 -0.021822 0.069971 0.074704 -0.005813 0.008376 -0.016114 -0.028670 0.039735 -0.023075 -0.005821 0.028896 2.390935 2.042130 -0.012294 0.362212 1.838530 -0.011782 3.292144 0.000693 73 H 5.355691 6.232293 3.406147 0.120387 1.782299 0.16007544E+02 0.18697726E+03 2.404370 2.312696 -1.619028 2.069198 0.992337 4.582267 14.010292 0.418503 1.252979 -0.712409 -0.006764 0.017184 -0.048305 0.051715 -0.002612 -0.000114 -0.002809 -0.014364 0.050495 -0.016069 -0.001192 0.017261 2.411362 2.004717 -0.059763 0.361562 2.397398 -0.334739 2.831971 0.000140 74 H 6.399244 3.082959 6.295610 0.125897 1.550012 0.13468785E+02 0.15061343E+03 2.197133 2.130012 -1.391060 2.186018 0.992896 4.251805 12.702485 0.433614 1.263185 -0.711260 0.012006 -0.051750 0.018978 0.056413 -0.008658 0.006852 -0.008349 -0.032187 0.019533 -0.022336 0.000765 0.021571 2.199382 1.917886 -0.158029 0.014972 2.859122 -0.026048 1.821138 -0.000298 75 H 4.420399 4.773669 2.340765 0.126739 1.624984 0.13731854E+02 0.15330700E+03 2.206908 2.100781 -1.490409 2.135316 0.992805 4.212915 12.313799 0.455208 1.205213 -0.724322 -0.024895 0.047491 -0.013625 0.055325 -0.013070 0.013506 -0.003695 -0.010242 0.002267 -0.019356 -0.000931 0.020287 2.229586 1.961750 -0.414795 0.047347 2.867827 0.056406 1.859181 -0.000243 76 H 7.025777 2.069701 4.626765 0.113957 1.481482 0.12833047E+02 0.14325454E+03 2.185090 2.113979 -1.720252 2.014778 0.991812 4.774191 14.740528 0.420170 1.305878 -0.698114 0.026770 -0.016101 0.040331 0.051015 -0.007992 0.016758 0.000893 -0.004087 0.028490 -0.020315 -0.000224 0.020540 2.199956 2.300608 -0.214784 0.482870 1.974959 -0.057187 2.324302 0.000475 77 H 4.171756 2.966123 0.602200 0.106740 1.899688 0.15697008E+02 0.18083093E+03 2.441936 2.234725 -1.473758 2.134544 0.992624 4.368369 12.882609 0.445643 1.193061 -0.727664 -0.038517 0.016102 -0.055072 0.069107 -0.013536 0.013946 -0.000685 -0.003044 -0.006874 -0.019393 -0.000422 0.019814 2.556784 2.234927 -0.041536 0.742028 1.911080 0.018057 3.524345 0.000985 78 H 6.827651 0.388722 2.751815 0.101340 1.452212 0.11567682E+02 0.12645787E+03 2.205059 2.039847 -1.734011 2.011270 0.989991 4.825384 14.988733 0.415362 1.348901 -0.688994 0.037707 -0.053216 0.010477 0.066057 -0.010518 0.006819 -0.001273 -0.007372 -0.007916 -0.012464 -0.001581 0.014045 2.304151 2.140883 -0.611700 0.007478 2.952742 0.071938 1.818828 0.000212 79 H 2.584328 6.808030 7.285901 0.113209 1.366261 0.11092623E+02 0.11995704E+03 2.119610 2.001778 -1.700954 2.037938 0.990053 4.648393 14.344172 0.418105 1.354656 -0.688507 0.012291 0.039926 0.057000 0.070670 -0.002169 0.007262 0.013106 -0.019468 0.013098 -0.017028 -0.002476 0.019504 2.185884 1.750201 0.103835 0.136581 2.237702 0.568512 2.569751 -0.000469 80 H 1.192361 6.419474 3.225950 0.114925 1.918116 0.16629844E+02 0.19415070E+03 2.454806 2.303967 -1.538396 2.116984 0.990477 4.316845 12.770384 0.438288 1.197004 -0.727856 -0.026907 0.026134 -0.066010 0.075923 -0.007002 0.012077 -0.002924 -0.029247 0.062204 -0.029110 0.004349 0.024762 2.508450 2.361645 -0.419312 0.437871 2.504481 -0.656727 2.659225 0.000599 81 H 3.198638 4.360185 7.344668 0.119178 1.450033 0.12798337E+02 0.14312316E+03 2.174608 2.127788 -1.762140 2.000819 0.990488 4.802727 14.962050 0.412872 1.326583 -0.693660 0.021102 -0.016099 0.046590 0.053620 -0.010011 0.013081 -0.010002 -0.013509 0.036230 -0.020105 -0.004887 0.024992 2.171456 1.937456 -0.119357 0.237505 2.149955 -0.100628 2.426958 0.000242 82 H 1.827226 3.982757 3.198041 0.122382 1.679945 0.14671894E+02 0.16620442E+03 2.264422 2.182628 -1.231130 2.259669 0.993882 4.085741 11.951272 0.444063 1.217600 -0.723915 -0.011800 -0.025419 -0.050168 0.057465 -0.002297 0.015042 0.008184 -0.017296 0.066153 -0.025526 -0.003026 0.028552 2.270478 1.881710 0.003401 0.041105 2.571854 0.536774 2.357869 -0.000182 83 H 0.005602 -1.364058 5.250028 0.111651 1.316884 0.10272315E+02 0.10884371E+03 2.068455 1.926455 -1.497474 2.135094 0.989832 4.452655 13.548190 0.426668 1.354817 -0.689303 0.007132 -0.069233 0.020171 0.072463 -0.003589 0.005624 -0.006954 -0.023837 -0.018000 -0.013356 -0.004642 0.017998 2.172774 1.732389 -0.196756 0.009216 3.071999 -0.166674 1.713933 0.000067 84 H 0.179221 0.332128 7.125504 0.120419 1.782188 0.16006377E+02 0.18696151E+03 2.404345 2.312671 -1.619096 2.069194 0.992333 4.582155 14.010188 0.418486 1.253042 -0.712395 0.006767 -0.017185 0.048307 0.051717 -0.002615 -0.000108 -0.002814 -0.014366 0.050493 -0.016070 -0.001192 0.017262 2.411338 2.004695 -0.059761 0.361559 2.397368 -0.334738 2.831952 0.000173 85 H 1.114513 1.790752 8.190886 0.126739 1.625109 0.13733151E+02 0.15332501E+03 2.207006 2.100867 -1.490441 2.135290 0.992804 4.213088 12.314420 0.455203 1.205197 -0.724325 0.024898 -0.047489 0.013623 0.055323 -0.013070 0.013509 -0.003694 -0.010244 0.002260 -0.019358 -0.000930 0.020288 2.229687 1.961833 -0.414827 0.047354 2.867969 0.056401 1.859261 -0.000206 86 H -1.490865 4.494720 5.904886 0.113960 1.481466 0.12832888E+02 0.14325246E+03 2.185083 2.113973 -1.720223 2.014793 0.991811 4.774172 14.740496 0.420168 1.305887 -0.698112 -0.026772 0.016103 -0.040330 0.051015 -0.007994 0.016759 0.000893 -0.004091 0.028497 -0.020318 -0.000223 0.020541 2.199949 2.300599 -0.214781 0.482865 1.974955 -0.057186 2.324292 0.000473 87 H 1.363156 3.598298 9.929451 0.106772 1.898997 0.15690124E+02 0.18073269E+03 2.441434 2.234310 -1.473314 2.134800 0.992627 4.367524 12.879652 0.445661 1.193141 -0.727648 0.038537 -0.016082 0.055067 0.069110 -0.013529 0.013954 -0.000691 -0.003053 -0.006860 -0.019393 -0.000422 0.019815 2.556232 2.234490 -0.041521 0.741790 1.910737 0.018045 3.523469 0.001006 88 H -1.292739 6.175699 7.779836 0.101360 1.452072 0.11566330E+02 0.12643953E+03 2.204937 2.039743 -1.733975 2.011306 0.989990 4.825111 14.987730 0.415367 1.348921 -0.688990 -0.037713 0.053219 -0.010477 0.066063 -0.010523 0.006823 -0.001271 -0.007373 -0.007924 -0.012471 -0.001581 0.014051 2.304018 2.140759 -0.611640 0.007471 2.952549 0.071939 1.818745 0.000190 89 H 2.950584 -0.243609 3.245750 0.113174 1.366585 0.11095955E+02 0.12000230E+03 2.119934 2.002066 -1.701256 2.037765 0.990054 4.649162 14.347185 0.418078 1.354639 -0.688507 -0.012303 -0.039936 -0.056996 0.070674 -0.002166 0.007264 0.013124 -0.019456 0.013101 -0.017030 -0.002490 0.019520 2.186228 1.750439 0.103855 0.136613 2.238067 0.568644 2.570179 -0.000530 90 H 4.342551 0.144947 7.305701 0.115000 1.917722 0.16625607E+02 0.19408919E+03 2.454487 2.303686 -1.538250 2.117084 0.990477 4.316357 12.768612 0.438310 1.197017 -0.727853 0.026916 -0.026135 0.066007 0.075924 -0.007002 0.012075 -0.002927 -0.029241 0.062205 -0.029106 0.004344 0.024762 2.508117 2.361345 -0.419221 0.437784 2.504131 -0.656595 2.658876 0.000643 91 H 2.336274 2.204236 3.186983 0.119117 1.450674 0.12805615E+02 0.14322430E+03 2.175162 2.128318 -1.762381 2.000634 0.990490 4.804007 14.966863 0.412844 1.326490 -0.693675 -0.021124 0.016105 -0.046589 0.053629 -0.010006 0.013106 -0.010017 -0.013495 0.036249 -0.020110 -0.004909 0.025020 2.172009 1.937921 -0.119405 0.237590 2.150510 -0.100664 2.427595 0.000184 92 H 3.707686 2.581664 7.333610 0.122413 1.679903 0.14671414E+02 0.16619760E+03 2.264375 2.182584 -1.231186 2.259654 0.993881 4.085686 11.951058 0.444071 1.217591 -0.723916 0.011801 0.025418 0.050167 0.057464 -0.002298 0.015039 0.008181 -0.017291 0.066150 -0.025523 -0.003026 0.028549 2.270431 1.881680 0.003412 0.041111 2.571763 0.536760 2.357849 -0.000098 93 H -0.966138 1.686054 2.450399 0.108307 1.763949 0.14918370E+02 0.16949225E+03 2.329632 2.188541 -1.208093 2.261838 0.994629 4.142235 12.085398 0.447773 1.203980 -0.726851 -0.014470 0.021841 -0.069955 0.074700 -0.005808 0.008400 -0.016117 -0.028688 0.039706 -0.023087 -0.005818 0.028905 2.391833 2.042816 -0.012300 0.362430 1.839116 -0.011778 3.293567 0.000712 94 H -0.864332 3.481462 4.236041 0.125884 1.549899 0.13467572E+02 0.15059664E+03 2.197050 2.129937 -1.391023 2.186046 0.992897 4.251638 12.701893 0.433615 1.263210 -0.711256 -0.012009 0.051753 -0.018979 0.056417 -0.008659 0.006853 -0.008351 -0.032188 0.019535 -0.022338 0.000764 0.021574 2.199297 1.917817 -0.158018 0.014968 2.859001 -0.026037 1.821072 -0.000331 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 6.002333 The total net atomic charge of the unit cell is -0.000002 Accuracy of reproducing the electrostatic potential in the unit cell: The inner radius (bohr) = 5.0000 The outer radius (bohr) = 12.0000 Valid grid points have density less than (e/(bohr^3)) = 0.0001 The number of valid grid points were= 16853 The rms potential error without charges in kcal/mol is= 6.28778 The rms potential error with partial charges in kcal/mol is= 1.39713 The RRMSE value at monopole order= 0.22220 The rms potential error with partial charges and cloud penetration in kcal/mol is= 1.38633 The RRMSE value at monopole order with cloud penetration is= 0.22048 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.71746 The RRMSE value at dipole order= 0.11410 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.69154 The RRMSE value at dipole order with cloud penetration= 0.10998 ****************************************************** 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.