183 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 11.021500 0.000000 0.000000 }, { -3.673756 14.696380 0.000000 }, { 3.673833 7.348159 12.727434 }] Fe 5.510788 11.022270 6.363717 0.893520 Fe -1.836878 7.348190 0.000000 0.892509 Fe 1.836917 3.674080 6.363717 0.892507 H 3.804675 12.243545 3.713865 0.169180 H 2.269381 12.366995 3.418589 0.167571 H 3.159916 11.410263 2.553123 0.174107 H 1.435018 7.435617 6.728994 0.168055 H 1.000773 7.091725 5.262794 0.165082 H 11.162599 8.081524 6.121896 0.161873 H -1.431638 12.228115 3.076221 0.166562 H 0.101453 12.419903 3.339679 0.172286 H -0.819951 11.826901 4.460966 0.186166 H 0.645889 6.582504 1.845478 0.175197 H 1.149568 6.783106 3.315497 0.169637 H 1.967370 7.380517 2.117845 0.169636 H 9.125851 10.255130 1.774204 0.272558 H 7.216902 9.800994 9.013569 0.169179 H 8.752196 9.677544 9.308845 0.167572 H 7.861661 10.634276 10.174311 0.174108 H 9.586559 14.608922 5.998440 0.168056 H 10.020804 14.952814 7.464640 0.165083 H -0.141022 13.963015 6.605538 0.161872 H 12.453215 9.816424 9.651213 0.166562 H 10.920124 9.624636 9.387755 0.172286 H 11.841528 10.217638 8.266468 0.186165 H 10.375688 15.462035 10.881956 0.175197 H 9.872009 15.261433 9.411937 0.169637 H 9.054207 14.664022 10.609589 0.169636 H 1.895726 11.789409 10.953230 0.272558 H 7.478478 4.442715 0.267276 0.168469 H 5.943181 4.125273 0.308004 0.166968 H 6.833713 3.854122 1.569293 0.173759 H 5.108873 9.457848 2.923492 0.168328 H 4.674617 8.360026 3.954414 0.164196 H 3.814946 8.609133 2.667670 0.161992 H 2.242159 3.898213 0.599462 0.166650 H 3.775251 4.030481 0.301640 0.171506 H 2.853861 5.298044 0.254549 0.185943 H 4.319704 5.655152 6.104077 0.175357 H 4.823396 6.827925 5.195339 0.170323 H 5.641184 5.492024 5.276794 0.170057 H 1.778146 3.757122 2.959128 0.272242 H 3.543099 17.601824 12.460158 0.168470 H 5.078396 17.919266 12.419430 0.166967 H 4.187864 18.190417 11.158141 0.173758 H 5.912704 12.586691 9.803942 0.168328 H 6.346960 13.684513 8.773020 0.164196 H 7.206631 13.435406 10.059764 0.161992 H 8.779418 18.146326 12.127972 0.166650 H 7.246326 18.014058 12.425794 0.171506 H 8.167716 16.746495 12.472885 0.185943 H 6.701873 16.389387 6.623357 0.175357 H 6.198181 15.216614 7.532095 0.170323 H 5.380393 16.552515 7.450640 0.170057 H 9.243431 18.287417 9.768306 0.272243 H 11.152290 5.358279 8.746293 0.168498 H 9.616995 5.552270 9.000841 0.168348 H 10.507540 6.780154 8.605018 0.173292 H 8.782684 5.151074 3.074948 0.167650 H 8.348443 6.592788 3.510226 0.164137 H 7.488758 5.353882 3.937868 0.161978 H 5.915977 5.918210 9.051751 0.166753 H 7.449066 5.594155 9.086115 0.171888 H 6.527668 4.919594 8.011920 0.186016 H 7.993564 9.806883 4.777879 0.175306 H 8.497241 8.433507 4.216599 0.169726 H 9.315036 9.171998 5.332795 0.169781 H 5.451986 8.032287 7.994101 0.271470 H -0.130713 16.686260 3.981141 0.168501 H 1.404582 16.492269 3.726593 0.168345 H 0.514037 15.264385 4.122416 0.173289 H 2.238893 16.893465 9.652486 0.167651 H 2.673134 15.451751 9.217208 0.164137 H 3.532819 16.690657 8.789566 0.161978 H 5.105600 16.126329 3.675683 0.166754 H 3.572511 16.450384 3.641319 0.171888 H 4.493909 17.124945 4.715514 0.186015 H 3.028013 12.237656 7.949555 0.175306 H 2.524336 13.611032 8.510835 0.169726 H 1.706541 12.872541 7.394639 0.169781 H 5.569591 14.012252 4.733333 0.271470 C 4.463734 10.540368 9.366882 0.287024 C 2.746600 10.654350 4.385237 0.267046 C 1.666489 9.732667 4.325546 -0.125859 C 1.835110 8.920102 5.423923 0.213349 C 3.018840 11.767383 3.433862 -0.544743 C 1.031635 7.781719 5.928439 -0.528923 C -0.400034 10.486595 3.002402 0.250157 C 0.596303 9.593789 3.312951 -0.152196 C 0.304230 8.449457 2.541541 0.248485 C -0.660136 11.862175 3.516590 -0.530724 C 1.085648 7.186524 2.446213 -0.533513 C 6.557843 11.504171 3.360552 0.287027 C 8.274977 11.390189 8.342197 0.267043 C 9.355088 12.311872 8.401888 -0.125861 C 9.186467 13.124437 7.303511 0.213348 C 8.002737 10.277156 9.293572 -0.544745 C 9.989942 14.262820 6.798995 -0.528927 C 11.421611 11.557944 9.725032 0.250158 C 10.425274 12.450750 9.414483 -0.152193 C 10.717347 13.595082 10.185893 0.248485 C 11.681713 10.182364 9.210844 -0.530724 C 9.935929 14.858015 10.281221 -0.533514 C 0.789931 17.538117 11.643184 0.287083 C 6.420418 5.818735 1.307871 0.264971 C 5.340310 6.227880 2.135918 -0.125512 C 5.508946 7.585384 2.290429 0.213229 C 6.692643 4.438305 0.819647 -0.542831 C 4.705482 8.591496 3.024038 -0.528355 C 3.273771 4.705041 2.144573 0.248622 C 4.270117 5.420386 2.762490 -0.150309 C 3.978042 5.324488 4.139216 0.247582 C 3.013667 4.462554 0.696191 -0.529529 C 4.759466 5.873395 5.280612 -0.535281 C 10.231646 4.506422 1.084250 0.287079 C 4.601159 16.225804 11.419563 0.264970 C 5.681267 15.816659 10.591516 -0.125514 C 5.512631 14.459155 10.437005 0.213229 C 4.328934 17.606234 11.907787 -0.542830 C 6.316095 13.453043 9.703396 -0.528353 C 7.747806 17.339498 10.582861 0.248622 C 6.751460 16.624153 9.964944 -0.150309 C 7.043535 16.720051 8.588218 0.247582 C 8.007910 17.581985 12.031243 -0.529529 C 6.262111 16.171144 7.446822 -0.535280 C 8.137611 16.010593 4.444802 0.287540 C 10.094232 5.571454 7.034325 0.265608 C 9.014130 6.083992 6.265970 -0.124208 C 9.182760 5.539053 5.013082 0.213054 C 10.366460 5.838851 8.473926 -0.543572 C 8.379297 5.671324 3.774957 -0.527763 C 6.947599 6.852904 7.580460 0.249965 C 7.943946 7.030365 6.651993 -0.152122 C 7.651885 8.270594 6.046677 0.248667 C 6.687483 5.719810 8.514653 -0.530385 C 8.433316 8.984620 5.000609 -0.534766 C 2.883966 6.033946 8.282632 0.287540 C 0.927345 16.473085 5.693109 0.265568 C 2.007447 15.960547 6.461464 -0.124235 C 1.838817 16.505486 7.714352 0.213082 C 0.655117 16.205688 4.253508 -0.543553 C 2.642280 16.373215 8.952477 -0.527753 C 4.073978 15.191635 5.146974 0.249962 C 3.077631 15.014174 6.075441 -0.152120 C 3.369692 13.773945 6.680757 0.248665 C 4.334094 16.324729 4.212781 -0.530382 C 2.588261 13.059919 7.726825 -0.534761 S 4.156560 10.480182 10.953612 -0.239901 S 6.865017 11.564357 1.773822 -0.239901 S 0.482771 18.942358 10.901938 -0.239662 S 10.538806 3.102181 1.825496 -0.239658 S 7.830438 14.666538 3.599318 -0.239828 S 3.191139 7.378001 9.128116 -0.239832 N 4.702904 10.574540 8.229432 -0.458421 N 3.523612 10.405906 5.449887 -0.260297 N 2.946078 9.347544 6.060168 -0.234399 N -0.813347 8.616777 1.809587 -0.235673 N -1.201298 9.880371 2.116063 -0.185912 N 6.318673 11.469999 4.498002 -0.458420 N 7.497965 11.638633 7.277547 -0.260297 N 8.075499 12.696995 6.667266 -0.234397 N 11.834924 13.427762 10.917847 -0.235675 N 12.222875 12.164168 10.611371 -0.185913 N 12.050590 16.535970 12.182318 -0.458747 N 7.197440 6.864971 0.990703 -0.259132 N 6.619917 7.922668 1.602129 -0.233934 N 2.860458 4.606937 4.360292 -0.234557 N 2.472503 4.240559 3.112749 -0.185741 N -1.029013 5.508569 0.545116 -0.458747 N 3.824137 15.179568 11.736731 -0.259131 N 4.401660 14.121871 11.125305 -0.233929 N 8.161119 17.437602 8.367142 -0.234559 N 8.549074 17.803980 9.614685 -0.185741 N 8.376781 16.978569 5.043118 -0.458701 N 10.871246 4.773663 6.286843 -0.259200 N 10.293723 4.774327 5.065137 -0.235120 N 6.534306 8.820825 6.557556 -0.235910 N 6.146342 7.923608 7.498622 -0.184446 N 2.644796 5.065970 7.684316 -0.458704 N 0.150331 17.270876 6.440591 -0.259171 N 0.727854 17.270212 7.662297 -0.235181 N 4.487271 13.223714 6.169878 -0.235908 N 4.875235 14.120931 5.228812 -0.184444 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 Fe 5.510788 11.022270 6.363717 0.893520 148.075322 0.28763633E+04 0.10209554E+06 23.047125 17.945958 0.955692 2.038465 0.997575 57.243062 165.989719 0.410981 0.419876 -1.128148 -0.000003 -0.000000 -0.000003 0.000004 0.056674 -0.077519 0.011466 -0.115379 0.014993 -0.127601 0.041711 0.085889 27.865781 32.233515 0.139967 2.826013 24.685036 3.255882 26.678793 4.855961 2 Fe -1.836878 7.348190 0.000000 0.892509 148.022753 0.28753946E+04 0.10206576E+06 23.052731 17.951085 0.955414 2.038134 0.997627 57.272009 166.147561 0.410590 0.420257 -1.127746 0.000001 0.000002 -0.000001 0.000003 -0.095370 -0.010184 0.016490 -0.070269 0.159936 -0.128299 0.041974 0.086325 27.871306 32.235110 2.376181 -1.528901 23.367548 -2.488619 28.011259 4.854207 3 Fe 1.836917 3.674080 6.363717 0.892507 148.133172 0.28781340E+04 0.10218282E+06 23.058658 17.955795 0.956080 2.038223 0.997605 57.294314 166.204428 0.410686 0.420078 -1.127916 0.000010 -0.000007 -0.000001 0.000012 0.039593 0.087771 -0.026887 -0.089525 0.099144 -0.128344 0.042656 0.085688 27.877807 32.247429 -2.516073 -1.284819 29.014075 -0.763004 22.371918 4.851230 4 H 3.804675 12.243545 3.713865 0.169180 1.021172 0.74936336E+01 0.73666956E+02 1.789498 1.682399 -1.466907 2.204549 0.993791 3.726648 11.061679 0.439875 1.416436 -0.679035 0.013348 0.005073 0.007260 0.016019 0.002978 0.001110 -0.005238 -0.001594 -0.006901 -0.006800 0.000670 0.006130 1.842964 2.109682 0.483626 0.283583 1.886476 0.292420 1.532734 -0.000368 5 H 2.269381 12.366995 3.418589 0.167571 0.915654 0.66063656E+01 0.61490813E+02 1.535049 1.482065 -0.818757 2.504467 0.999766 3.134416 8.393911 0.527783 1.246818 -0.717448 -0.008088 0.006933 0.003472 0.011204 -0.001567 -0.002476 -0.003031 0.000194 -0.001544 -0.004843 0.001799 0.003044 1.539909 1.796089 -0.355699 -0.000464 1.604871 0.053720 1.218767 0.002288 6 H 3.159916 11.410263 2.553123 0.174107 0.927232 0.67413490E+01 0.63608011E+02 1.603118 1.540932 -0.856790 2.495212 0.999356 3.227269 8.948643 0.491462 1.320843 -0.701144 0.004675 -0.008202 -0.009395 0.013319 -0.002079 -0.001455 0.002795 -0.010928 0.008091 -0.007288 0.000525 0.006763 1.624906 1.329068 -0.068338 -0.120493 1.480009 0.363347 2.065642 0.002476 7 H 1.435018 7.435617 6.728994 0.168055 0.861731 0.63986770E+01 0.61150227E+02 1.665057 1.608263 -1.483594 2.197032 0.991859 3.842913 11.667061 0.422808 1.515847 -0.660160 0.010517 -0.005105 0.010546 0.015744 -0.002521 -0.003863 -0.005173 0.001266 0.002514 -0.007827 0.002177 0.005650 1.674090 1.547623 -0.120196 0.242930 1.584613 -0.336814 1.890033 -0.000172 8 H 1.000773 7.091725 5.262794 0.165082 0.824661 0.61851575E+01 0.58505575E+02 1.607619 1.574529 -1.404998 2.233296 0.991981 3.762395 11.297908 0.430802 1.503080 -0.662741 0.001879 -0.009302 -0.009967 0.013762 0.001907 0.001323 0.003169 0.002515 0.000668 -0.003950 -0.000337 0.004287 1.612549 1.359712 0.062574 -0.026458 1.735312 0.339320 1.742622 -0.000005 9 H 11.162599 8.081524 6.121896 0.161873 0.872114 0.64207047E+01 0.60440922E+02 1.589625 1.542469 -1.005339 2.415029 0.997919 3.453000 9.875805 0.468248 1.389574 -0.685528 -0.010059 0.007536 0.003836 0.013141 -0.006137 -0.004334 0.002514 0.004720 -0.002969 -0.006125 -0.003335 0.009460 1.610686 2.132828 -0.162646 -0.179513 1.385346 0.021615 1.313885 0.000613 10 H -1.431638 12.228115 3.076221 0.166562 1.142295 0.88512375E+01 0.90258477E+02 1.890630 1.801356 -1.455656 2.198736 0.994916 3.789599 11.270573 0.436914 1.374758 -0.687557 -0.010713 0.002700 -0.005593 0.012383 -0.000403 -0.004342 0.000087 0.001011 0.008830 -0.003819 -0.001942 0.005761 1.907707 2.224989 -0.381105 0.296652 1.847097 -0.064175 1.651034 0.000223 11 H 0.101453 12.419903 3.339679 0.172286 0.918256 0.66103869E+01 0.61628382E+02 1.551240 1.493500 -0.794227 2.520637 0.999852 3.108814 8.372338 0.519203 1.265362 -0.713752 0.008243 0.005606 -0.004300 0.010857 0.002393 -0.003134 -0.001289 0.000336 0.004519 -0.003600 -0.001237 0.004837 1.556568 1.824924 0.350978 -0.080913 1.605014 0.001639 1.239766 0.000425 12 H -0.819951 11.826901 4.460966 0.186166 0.799927 0.57776133E+01 0.52794824E+02 1.489155 1.456547 -0.826462 2.523159 0.999509 3.157775 8.801931 0.486778 1.376994 -0.689381 -0.006001 -0.001136 0.015998 0.017124 0.002039 -0.001216 -0.000349 -0.005803 0.017721 -0.006589 0.000505 0.006084 1.493370 1.258205 -0.008174 -0.170400 1.302506 0.120842 1.919399 0.000413 13 H 0.645889 6.582504 1.845478 0.175197 0.798949 0.57424097E+01 0.53335178E+02 1.580926 1.522408 -1.330926 2.277104 0.993761 3.623316 10.792565 0.435700 1.513559 -0.661382 -0.009510 -0.009721 -0.010394 0.017117 -0.000711 -0.003961 0.003611 -0.003814 -0.002150 -0.005644 -0.000237 0.005881 1.601038 1.533809 0.218486 0.266665 1.591575 0.338930 1.677729 -0.000335 14 H 1.149568 6.783106 3.315497 0.169637 0.810381 0.59619403E+01 0.55759836E+02 1.578672 1.537999 -1.318062 2.277325 0.993432 3.644444 10.806809 0.440166 1.487838 -0.665844 -0.002400 -0.005415 0.012268 0.013623 -0.001275 0.001546 -0.000909 0.001782 0.008975 -0.003053 -0.000789 0.003841 1.588090 1.330061 -0.075489 0.039793 1.418977 -0.252343 2.015232 0.000264 15 H 1.967370 7.380517 2.117845 0.169636 0.846267 0.62254781E+01 0.58016300E+02 1.547829 1.511962 -0.892355 2.476524 0.998896 3.322330 9.382229 0.477297 1.377020 -0.688698 0.010142 0.004420 -0.008024 0.013667 0.003440 -0.006369 -0.002016 0.005419 0.001459 -0.005367 -0.003827 0.009193 1.560825 2.038087 0.065131 -0.223233 1.286393 -0.020578 1.357995 0.000193 16 H 9.125851 10.255130 1.774204 0.272558 0.645605 0.41388599E+01 0.35675456E+02 1.402553 1.320917 -1.356759 2.308226 0.997821 3.146333 9.242886 0.449486 1.580889 -0.649538 -0.023061 0.012710 -0.015261 0.030434 0.000119 0.010049 0.004011 -0.015649 -0.002189 -0.014916 0.004015 0.010900 1.438484 1.699755 -0.208474 0.250797 1.233143 -0.053125 1.382556 0.000526 17 H 7.216902 9.800994 9.013569 0.169179 1.021181 0.74937171E+01 0.73667952E+02 1.789506 1.682406 -1.466909 2.204547 0.993791 3.726663 11.061722 0.439875 1.416431 -0.679035 -0.013348 -0.005072 -0.007260 0.016019 0.002978 0.001110 -0.005237 -0.001593 -0.006902 -0.006799 0.000670 0.006130 1.842973 2.109693 0.483630 0.283586 1.886484 0.292422 1.532741 -0.000368 18 H 8.752196 9.677544 9.308845 0.167572 0.915654 0.66063672E+01 0.61490843E+02 1.535051 1.482066 -0.818753 2.504469 0.999766 3.134414 8.393912 0.527782 1.246820 -0.717448 0.008088 -0.006932 -0.003473 0.011204 -0.001567 -0.002476 -0.003030 0.000194 -0.001544 -0.004842 0.001799 0.003044 1.539911 1.796092 -0.355701 -0.000464 1.604873 0.053720 1.218768 0.002288 19 H 7.861661 10.634276 10.174311 0.174108 0.927236 0.67413845E+01 0.63608444E+02 1.603124 1.540937 -0.856798 2.495208 0.999356 3.227276 8.948676 0.491460 1.320845 -0.701143 -0.004675 0.008202 0.009394 0.013318 -0.002079 -0.001455 0.002795 -0.010928 0.008092 -0.007288 0.000525 0.006763 1.624912 1.329072 -0.068338 -0.120494 1.480014 0.363350 2.065651 0.002476 20 H 9.586559 14.608922 5.998440 0.168056 0.861731 0.63986829E+01 0.61150309E+02 1.665058 1.608265 -1.483599 2.197029 0.991859 3.842921 11.667095 0.422807 1.515848 -0.660160 -0.010517 0.005105 -0.010546 0.015745 -0.002521 -0.003864 -0.005172 0.001264 0.002515 -0.007827 0.002177 0.005650 1.674091 1.547626 -0.120196 0.242931 1.584613 -0.336812 1.890033 -0.000171 21 H 10.020804 14.952814 7.464640 0.165083 0.824678 0.61853282E+01 0.58507657E+02 1.607645 1.574554 -1.405051 2.233269 0.991980 3.762471 11.298222 0.430797 1.503085 -0.662740 -0.001880 0.009301 0.009966 0.013762 0.001906 0.001323 0.003167 0.002516 0.000666 -0.003948 -0.000337 0.004285 1.612575 1.359733 0.062575 -0.026460 1.735340 0.339328 1.742651 -0.000003 22 H -0.141022 13.963015 6.605538 0.161872 0.872145 0.64210111E+01 0.60444569E+02 1.589664 1.542506 -1.005405 2.414992 0.997919 3.453094 9.876159 0.468242 1.389574 -0.685527 0.010059 -0.007538 -0.003836 0.013142 -0.006139 -0.004333 0.002515 0.004721 -0.002964 -0.006127 -0.003334 0.009461 1.610727 2.132888 -0.162650 -0.179521 1.385378 0.021616 1.313914 0.000615 23 H 12.453215 9.816424 9.651213 0.166562 1.142298 0.88512675E+01 0.90258865E+02 1.890633 1.801359 -1.455657 2.198735 0.994916 3.789606 11.270601 0.436913 1.374758 -0.687557 0.010713 -0.002700 0.005593 0.012383 -0.000403 -0.004342 0.000086 0.001011 0.008829 -0.003819 -0.001942 0.005761 1.907711 2.224994 -0.381106 0.296653 1.847101 -0.064176 1.651037 0.000222 24 H 10.920124 9.624636 9.387755 0.172286 0.918256 0.66103868E+01 0.61628390E+02 1.551241 1.493501 -0.794222 2.520640 0.999852 3.108813 8.372340 0.519203 1.265363 -0.713752 -0.008243 -0.005606 0.004300 0.010857 0.002393 -0.003133 -0.001289 0.000336 0.004519 -0.003599 -0.001237 0.004836 1.556570 1.824926 0.350979 -0.080913 1.605016 0.001639 1.239767 0.000425 25 H 11.841528 10.217638 8.266468 0.186165 0.799929 0.57776377E+01 0.52795100E+02 1.489157 1.456550 -0.826464 2.523158 0.999509 3.157781 8.801950 0.486778 1.376993 -0.689382 0.006001 0.001136 -0.015997 0.017124 0.002039 -0.001216 -0.000349 -0.005803 0.017721 -0.006589 0.000505 0.006084 1.493373 1.258207 -0.008174 -0.170401 1.302508 0.120842 1.919403 0.000413 26 H 10.375688 15.462035 10.881956 0.175197 0.798951 0.57424314E+01 0.53335438E+02 1.580930 1.522412 -1.330931 2.277101 0.993760 3.623326 10.792606 0.435699 1.513560 -0.661382 0.009510 0.009721 0.010395 0.017117 -0.000711 -0.003961 0.003611 -0.003814 -0.002150 -0.005644 -0.000237 0.005882 1.601042 1.533812 0.218486 0.266666 1.591578 0.338931 1.677735 -0.000335 27 H 9.872009 15.261433 9.411937 0.169637 0.810404 0.59621645E+01 0.55762514E+02 1.578704 1.538029 -1.318125 2.277291 0.993431 3.644534 10.807168 0.440161 1.487841 -0.665843 0.002399 0.005414 -0.012267 0.013621 -0.001276 0.001547 -0.000908 0.001783 0.008976 -0.003054 -0.000788 0.003842 1.588124 1.330086 -0.075492 0.039795 1.419005 -0.252350 2.015280 0.000265 28 H 9.054207 14.664022 10.609589 0.169636 0.846263 0.62254426E+01 0.58015885E+02 1.547825 1.511958 -0.892349 2.476527 0.998896 3.322321 9.382196 0.477297 1.377020 -0.688698 -0.010142 -0.004421 0.008024 0.013667 0.003440 -0.006369 -0.002016 0.005419 0.001460 -0.005367 -0.003827 0.009193 1.560821 2.038079 0.065131 -0.223233 1.286390 -0.020578 1.357993 0.000194 29 H 1.895726 11.789409 10.953230 0.272558 0.645605 0.41388637E+01 0.35675497E+02 1.402553 1.320917 -1.356761 2.308225 0.997821 3.146334 9.242891 0.449486 1.580889 -0.649538 0.023060 -0.012710 0.015261 0.030434 0.000119 0.010049 0.004011 -0.015649 -0.002189 -0.014916 0.004016 0.010900 1.438485 1.699755 -0.208474 0.250797 1.233143 -0.053125 1.382556 0.000525 30 H 7.478478 4.442715 0.267276 0.168469 1.022459 0.75035881E+01 0.73777210E+02 1.789781 1.682553 -1.457681 2.207965 0.993810 3.727877 11.060335 0.440304 1.414816 -0.679340 0.013602 0.003718 -0.008080 0.016252 -0.000451 -0.003104 0.004485 -0.002803 -0.010869 -0.006802 0.000745 0.006058 1.843304 2.110344 0.003871 -0.560999 1.367984 0.006886 2.051584 -0.000381 31 H 5.943181 4.125273 0.308004 0.166968 0.917102 0.66192473E+01 0.61643027E+02 1.536954 1.483731 -0.816538 2.505344 0.999790 3.137311 8.404892 0.527348 1.247191 -0.717368 -0.008434 -0.000510 -0.007571 0.011345 -0.001318 0.002578 0.001792 -0.001852 -0.007279 -0.004701 0.001809 0.002892 1.541879 1.798798 0.177824 0.309079 1.270058 0.140637 1.556781 0.002288 32 H 6.833713 3.854122 1.569293 0.173759 0.929842 0.67642524E+01 0.63871481E+02 1.605234 1.542808 -0.847451 2.498938 0.999425 3.231432 8.960405 0.491568 1.319579 -0.701386 0.004994 -0.004007 0.011681 0.013321 -0.000215 0.002398 -0.000800 -0.007794 0.019123 -0.007499 0.000600 0.006899 1.627112 1.330602 -0.070410 0.119808 1.606709 -0.436291 1.944024 0.002497 33 H 5.108873 9.457848 2.923492 0.168328 0.860472 0.63853364E+01 0.60978975E+02 1.662243 1.605660 -1.477081 2.200025 0.991930 3.835767 11.633754 0.423599 1.514100 -0.660479 0.010181 0.011555 -0.000988 0.015432 -0.001942 0.003998 0.001872 -0.004553 -0.015347 -0.007766 0.002197 0.005569 1.671226 1.545180 0.269985 -0.017328 2.101278 0.035878 1.367220 -0.000204 34 H 4.674617 8.360026 3.954414 0.164196 0.827084 0.62070393E+01 0.58752538E+02 1.609312 1.576114 -1.402900 2.233816 0.992067 3.766431 11.306411 0.431163 1.500798 -0.663127 0.001980 -0.003905 0.013220 0.013926 0.000230 -0.002283 -0.002360 0.003689 0.005802 -0.003892 -0.000438 0.004330 1.614264 1.360965 -0.054336 -0.040926 1.448246 -0.172991 2.033582 -0.000018 35 H 3.814946 8.609133 2.667670 0.161992 0.872991 0.64304727E+01 0.60569901E+02 1.592059 1.544722 -1.012493 2.411891 0.997933 3.458126 9.900974 0.467308 1.391518 -0.685130 -0.010166 -0.000516 -0.007964 0.012924 -0.000662 0.007463 -0.001727 0.006584 0.001967 -0.006080 -0.003482 0.009563 1.613196 2.136593 -0.074510 0.231203 1.314768 0.020134 1.388226 0.000601 36 H 2.242159 3.898213 0.599462 0.166650 1.147792 0.89065497E+01 0.91002387E+02 1.899975 1.809496 -1.471906 2.191453 0.994893 3.801840 11.333751 0.434837 1.378595 -0.686789 -0.010635 -0.006144 0.000740 0.012305 -0.003650 0.002344 -0.002033 -0.002201 -0.001808 -0.003738 -0.001866 0.005604 1.917346 2.237440 0.451724 0.183244 1.764219 0.117937 1.750380 0.000227 37 H 3.775251 4.030481 0.301640 0.171506 0.921581 0.66398446E+01 0.61974642E+02 1.555362 1.497047 -0.801160 2.517114 0.999843 3.115127 8.395421 0.518449 1.265739 -0.713667 0.008592 -0.006707 -0.002671 0.011223 -0.003837 -0.000519 -0.000447 -0.003123 -0.003673 -0.003716 -0.001040 0.004756 1.560815 1.830995 -0.247132 -0.264922 1.332811 0.158120 1.518639 0.000426 38 H 2.853861 5.298044 0.254549 0.185943 0.801739 0.58007167E+01 0.53117724E+02 1.498361 1.465024 -0.843617 2.516713 0.999318 3.173250 8.886520 0.482069 1.387520 -0.687308 -0.005957 0.014437 -0.006954 0.017096 -0.002165 -0.001224 -0.002410 -0.010287 0.003247 -0.006512 0.000512 0.005999 1.502757 1.264843 -0.144945 0.093372 1.671976 -0.331362 1.571451 0.000410 39 H 4.319704 5.655152 6.104077 0.175357 0.799776 0.57490737E+01 0.53402432E+02 1.580645 1.522185 -1.318679 2.281896 0.993693 3.622803 10.784897 0.436290 1.511361 -0.661748 -0.009246 -0.004188 0.013397 0.016808 -0.002940 0.002514 -0.000554 0.001670 0.014523 -0.005597 -0.000371 0.005968 1.600750 1.533588 0.121583 -0.322332 1.362496 -0.206582 1.906168 -0.000303 40 H 4.823396 6.827925 5.195339 0.170323 0.809347 0.59523693E+01 0.55648144E+02 1.577331 1.536785 -1.310799 2.280421 0.993305 3.641206 10.795169 0.440329 1.487880 -0.665837 -0.002136 0.013188 -0.001648 0.013461 0.001948 0.000330 -0.001815 -0.003020 -0.005499 -0.003003 -0.000787 0.003790 1.586717 1.329162 0.072042 0.045430 2.082391 -0.131823 1.348599 0.000264 41 H 5.641184 5.492024 5.276794 0.170057 0.846543 0.62290860E+01 0.58064364E+02 1.548653 1.512780 -0.878109 2.482557 0.998947 3.324567 9.392902 0.476938 1.377713 -0.688540 0.009745 -0.009083 -0.000033 0.013322 -0.007437 0.000259 -0.000538 0.001365 -0.011347 -0.005604 -0.003778 0.009382 1.561660 2.039174 -0.225824 0.055304 1.358572 -0.020755 1.287235 0.000227 42 H 1.778146 3.757122 2.959128 0.272242 0.646522 0.41467165E+01 0.35766340E+02 1.404820 1.322887 -1.362013 2.305995 0.997898 3.151203 9.265449 0.448707 1.582605 -0.649249 -0.022811 -0.019823 -0.003134 0.030382 0.008693 -0.005185 0.001819 -0.004986 0.028464 -0.014917 0.003909 0.011008 1.440882 1.702913 0.322389 0.055265 1.393439 -0.038260 1.226294 0.000545 43 H 3.543099 17.601824 12.460158 0.168470 1.022452 0.75035354E+01 0.73776584E+02 1.789776 1.682549 -1.457679 2.207967 0.993810 3.727868 11.060311 0.440304 1.414819 -0.679340 -0.013602 -0.003717 0.008080 0.016252 -0.000451 -0.003104 0.004485 -0.002804 -0.010869 -0.006802 0.000744 0.006058 1.843299 2.110338 0.003871 -0.560996 1.367981 0.006886 2.051578 -0.000382 44 H 5.078396 17.919266 12.419430 0.166967 0.917103 0.66192608E+01 0.61643186E+02 1.536956 1.483733 -0.816539 2.505343 0.999790 3.137315 8.404906 0.527348 1.247192 -0.717368 0.008434 0.000510 0.007571 0.011345 -0.001318 0.002578 0.001792 -0.001852 -0.007280 -0.004701 0.001809 0.002892 1.541881 1.798800 0.177824 0.309079 1.270060 0.140637 1.556783 0.002287 45 H 4.187864 18.190417 11.158141 0.173758 0.929841 0.67642392E+01 0.63871322E+02 1.605233 1.542807 -0.847443 2.498941 0.999425 3.231428 8.960390 0.491568 1.319579 -0.701386 -0.004993 0.004007 -0.011681 0.013321 -0.000215 0.002398 -0.000800 -0.007794 0.019123 -0.007499 0.000600 0.006899 1.627110 1.330601 -0.070410 0.119808 1.606707 -0.436289 1.944021 0.002497 46 H 5.912704 12.586691 9.803942 0.168328 0.860471 0.63853265E+01 0.60978862E+02 1.662242 1.605659 -1.477083 2.200024 0.991930 3.835764 11.633746 0.423599 1.514101 -0.660479 -0.010181 -0.011555 0.000988 0.015432 -0.001943 0.003998 0.001872 -0.004552 -0.015347 -0.007766 0.002197 0.005569 1.671225 1.545179 0.269985 -0.017328 2.101277 0.035878 1.367220 -0.000203 47 H 6.346960 13.684513 8.773020 0.164196 0.827083 0.62070281E+01 0.58752397E+02 1.609310 1.576112 -1.402894 2.233818 0.992067 3.766425 11.306384 0.431164 1.500796 -0.663127 -0.001980 0.003904 -0.013220 0.013926 0.000229 -0.002284 -0.002360 0.003689 0.005803 -0.003893 -0.000437 0.004330 1.614262 1.360964 -0.054336 -0.040926 1.448243 -0.172991 2.033579 -0.000017 48 H 7.206631 13.435406 10.059764 0.161992 0.872983 0.64303958E+01 0.60568987E+02 1.592049 1.544713 -1.012477 2.411900 0.997933 3.458103 9.900888 0.467309 1.391518 -0.685130 0.010166 0.000515 0.007964 0.012924 -0.000662 0.007462 -0.001727 0.006584 0.001967 -0.006080 -0.003483 0.009562 1.613186 2.136579 -0.074509 0.231201 1.314761 0.020133 1.388218 0.000601 49 H 8.779418 18.146326 12.127972 0.166650 1.147791 0.89065408E+01 0.91002308E+02 1.899976 1.809497 -1.471904 2.191454 0.994893 3.801842 11.333772 0.434835 1.378599 -0.686788 0.010635 0.006144 -0.000740 0.012305 -0.003650 0.002344 -0.002033 -0.002201 -0.001808 -0.003738 -0.001866 0.005604 1.917348 2.237442 0.451724 0.183244 1.764220 0.117937 1.750382 0.000227 50 H 7.246326 18.014058 12.425794 0.171506 0.921582 0.66398500E+01 0.61974716E+02 1.555364 1.497048 -0.801160 2.517114 0.999843 3.115129 8.395433 0.518448 1.265741 -0.713667 -0.008592 0.006707 0.002671 0.011223 -0.003837 -0.000519 -0.000447 -0.003123 -0.003673 -0.003716 -0.001040 0.004756 1.560817 1.830997 -0.247132 -0.264923 1.332812 0.158120 1.518641 0.000425 51 H 8.167716 16.746495 12.472885 0.185943 0.801737 0.58007053E+01 0.53117603E+02 1.498361 1.465024 -0.843618 2.516713 0.999318 3.173248 8.886518 0.482068 1.387522 -0.687307 0.005958 -0.014437 0.006954 0.017097 -0.002165 -0.001224 -0.002410 -0.010287 0.003247 -0.006512 0.000512 0.005999 1.502756 1.264843 -0.144945 0.093371 1.671975 -0.331362 1.571451 0.000409 52 H 6.701873 16.389387 6.623357 0.175357 0.799776 0.57490738E+01 0.53402420E+02 1.580644 1.522184 -1.318680 2.281895 0.993693 3.622798 10.784873 0.436290 1.511359 -0.661748 0.009246 0.004188 -0.013397 0.016808 -0.002940 0.002514 -0.000554 0.001670 0.014524 -0.005598 -0.000371 0.005969 1.600749 1.533587 0.121582 -0.322331 1.362495 -0.206581 1.906165 -0.000303 53 H 6.198181 15.216614 7.532095 0.170323 0.809346 0.59523615E+01 0.55648044E+02 1.577329 1.536784 -1.310794 2.280423 0.993305 3.641202 10.795149 0.440330 1.487878 -0.665837 0.002136 -0.013188 0.001648 0.013461 0.001948 0.000330 -0.001815 -0.003020 -0.005499 -0.003002 -0.000787 0.003790 1.586715 1.329161 0.072043 0.045430 2.082386 -0.131822 1.348597 0.000265 54 H 5.380393 16.552515 7.450640 0.170057 0.846536 0.62290176E+01 0.58063531E+02 1.548642 1.512770 -0.878092 2.482565 0.998947 3.324542 9.392796 0.476941 1.377708 -0.688541 -0.009745 0.009084 0.000033 0.013322 -0.007437 0.000259 -0.000538 0.001364 -0.011349 -0.005604 -0.003779 0.009383 1.561649 2.039158 -0.225821 0.055303 1.358562 -0.020755 1.287227 0.000227 55 H 9.243431 18.287417 9.768306 0.272243 0.646542 0.41468702E+01 0.35767935E+02 1.404835 1.322900 -1.362024 2.305990 0.997897 3.151253 9.265577 0.448712 1.582577 -0.649253 0.022810 0.019823 0.003134 0.030382 0.008693 -0.005185 0.001819 -0.004986 0.028465 -0.014918 0.003909 0.011008 1.440897 1.702933 0.322395 0.055266 1.393454 -0.038261 1.226306 0.000546 56 H 11.152290 5.358279 8.746293 0.168498 1.024810 0.75252667E+01 0.74045580E+02 1.792470 1.684896 -1.463501 2.205477 0.993720 3.733108 11.080885 0.440021 1.414671 -0.679341 0.013701 -0.008812 0.001030 0.016323 -0.002310 0.001980 0.000778 0.005979 0.016619 -0.006707 0.000511 0.006196 1.846177 2.113507 -0.489002 0.277940 1.877835 -0.300327 1.547190 -0.000340 57 H 9.616995 5.552270 9.000841 0.168348 0.913827 0.65890697E+01 0.61290719E+02 1.533195 1.480263 -0.817903 2.505373 0.999758 3.130306 8.380711 0.528020 1.247054 -0.717402 -0.007948 -0.006134 0.003860 0.010756 0.002864 -0.000222 0.001044 0.003575 0.007776 -0.004813 0.001957 0.002856 1.538079 1.794141 0.178089 -0.307382 1.360175 -0.193717 1.459920 0.002306 58 H 10.507540 6.780154 8.605018 0.173292 0.930014 0.67661087E+01 0.63897140E+02 1.605941 1.543430 -0.858200 2.494100 0.999337 3.232387 8.965341 0.491245 1.320280 -0.701252 0.004841 0.012483 -0.002153 0.013561 0.002415 -0.001111 -0.002120 -0.012425 0.004512 -0.007475 0.000583 0.006892 1.627850 1.331028 0.138749 0.001098 2.238794 0.072224 1.313728 0.002501 59 H 8.782684 5.151074 3.074948 0.167650 0.862537 0.64057672E+01 0.61232219E+02 1.665829 1.608931 -1.478587 2.198985 0.991648 3.844325 11.671012 0.422827 1.515426 -0.660235 0.010461 -0.006719 -0.009712 0.015777 0.004337 -0.000163 0.003299 0.004447 0.012121 -0.007629 0.002012 0.005617 1.674892 1.548440 -0.150533 -0.225907 1.522644 0.300912 1.953593 -0.000187 60 H 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32.499663 0.38777574E+03 0.89419153E+04 9.174194 7.027989 0.079266 2.035626 0.998556 26.665816 78.248492 0.556088 0.477653 -1.018862 -0.008895 0.000139 -0.015313 0.017710 -0.001265 0.044849 0.010672 -0.012444 -0.412747 -0.147687 0.071888 0.075799 10.186083 7.257748 -0.215304 -2.807394 6.686982 1.344075 16.613520 0.000334 83 C 2.746600 10.654350 4.385237 0.267046 27.394223 0.36919032E+03 0.83730276E+04 8.231643 6.669557 -0.048703 2.010046 0.999563 25.344585 72.717631 0.597722 0.451830 -1.037612 0.038408 0.044559 -0.015268 0.060777 -0.004470 -0.020325 -0.022048 -0.047724 0.032253 -0.040744 0.002200 0.038544 8.993345 9.241432 3.228205 1.352699 9.885644 -1.895738 7.852958 0.068837 84 C 1.666489 9.732667 4.325546 -0.125859 40.726543 0.49146513E+03 0.11847634E+05 10.151846 7.343611 0.201267 2.054378 0.999122 28.856244 82.484534 0.617461 0.411489 -1.073354 -0.064703 -0.004480 -0.072568 0.097327 0.001672 0.036790 0.007564 0.011693 -0.022828 -0.037452 -0.002229 0.039681 12.107098 15.907083 3.454130 6.756196 8.434079 0.047443 11.980132 0.056679 85 C 1.835110 8.920102 5.423923 0.213349 29.082115 0.36470053E+03 0.82231585E+04 8.454665 6.529405 0.066591 2.042157 0.999728 25.498125 72.289169 0.619672 0.438371 -1.048382 -0.024900 -0.070582 0.042340 0.085991 0.022809 -0.014318 -0.003957 -0.028031 -0.054751 -0.029409 -0.008501 0.037910 9.525221 10.073460 4.651289 0.195430 10.781246 -2.578277 7.720958 0.003684 86 C 3.018840 11.767383 3.433862 -0.544743 27.170541 0.45462503E+03 0.10845840E+05 7.669404 6.909694 -0.000895 1.957120 0.996736 32.938700 96.474926 0.651930 0.393818 -1.075419 -0.000188 -0.035368 0.040789 0.053988 0.001245 -0.002788 -0.029983 -0.033549 0.005969 -0.022327 -0.017452 0.039778 7.812007 7.315806 0.773466 -0.067539 8.930905 -0.040579 7.189311 0.001089 87 C 1.031635 7.781719 5.928439 -0.528923 30.170711 0.49504693E+03 0.12082493E+05 8.308012 7.250792 -0.229147 1.887504 0.996238 33.305655 99.153038 0.630144 0.398250 -1.070806 0.044608 0.044789 -0.018111 0.065757 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9.101809 0.085265 172 N 8.161119 17.437602 8.367142 -0.234559 36.535342 0.55838416E+03 0.13705254E+05 9.166825 7.630039 0.253347 2.099420 0.997502 28.358082 78.157602 0.638264 0.390977 -1.102401 -0.031676 -0.000488 0.169122 0.172063 0.044496 0.099749 0.067723 0.013504 0.082295 -0.093226 -0.056380 0.149606 10.332527 10.681428 3.317380 -1.321932 8.467927 -1.956893 11.848225 0.038348 173 N 8.549074 17.803980 9.614685 -0.185741 28.740957 0.39465388E+03 0.90689091E+04 8.144947 6.611540 -0.566972 1.856105 0.997791 27.636028 78.898574 0.641723 0.415356 -1.063429 -0.040622 -0.041422 -0.080662 0.099359 0.031722 0.007112 0.013235 0.003762 0.182897 -0.062448 -0.001917 0.064365 9.001979 9.818445 3.126749 -0.653256 6.956290 -1.294008 10.231203 0.005700 174 N 8.376781 16.978569 5.043118 -0.458701 51.173386 0.73406002E+03 0.19360058E+05 11.435577 8.957201 -0.228723 1.914127 0.994701 32.279860 93.283840 0.566613 0.409868 -1.085663 -0.020265 0.009177 -0.010599 0.024642 -0.025143 -0.035011 -0.076884 0.098059 0.017075 -0.115466 0.043663 0.071802 12.717721 9.907604 3.066219 0.908109 18.261137 3.452304 9.984420 0.058698 175 N 10.871246 4.773663 6.286843 -0.259200 38.264136 0.57660487E+03 0.14323552E+05 9.514614 7.779582 -0.087969 1.974804 0.996556 29.460708 82.757008 0.626424 0.393609 -1.096173 -0.110977 0.040497 -0.080295 0.142840 0.038240 -0.001313 0.033012 -0.041421 0.194445 -0.078310 -0.000013 0.078323 10.917043 13.128903 -5.177531 1.181154 10.248455 -0.353396 9.373769 0.044288 176 N 10.293723 4.774327 5.065137 -0.235120 35.849583 0.55444804E+03 0.13576214E+05 8.922966 7.530408 0.658884 2.195947 0.999550 29.087722 79.911689 0.652200 0.383537 -1.108393 -0.040359 0.106732 0.219824 0.247676 0.037882 0.112560 -0.121111 0.061746 -0.075140 -0.193243 0.049832 0.143411 9.802416 11.833468 -3.819364 2.109216 8.303322 -0.663072 9.270457 0.085474 177 N 6.534306 8.820825 6.557556 -0.235910 36.585657 0.55931926E+03 0.13734639E+05 9.176367 7.637295 0.253196 2.098830 0.997552 28.382683 78.256565 0.637820 0.391067 -1.102283 0.032154 -0.146668 0.083349 0.171734 0.064107 -0.088140 -0.054188 0.038174 0.147137 -0.092763 -0.056231 0.148994 10.344179 10.692629 -2.809215 -2.213396 12.715216 -0.484809 7.624694 0.038301 178 N 6.146342 7.923608 7.498622 -0.184446 28.739219 0.39464314E+03 0.90692582E+04 8.148258 6.614772 -0.479874 1.878209 0.996819 27.635002 78.916928 0.641036 0.415773 -1.063085 0.040166 0.050841 -0.076339 0.100129 -0.009128 -0.031957 -0.047012 -0.054849 0.007958 -0.062903 -0.001782 0.064685 9.005533 9.820643 -2.129793 -2.380659 10.539393 -0.771797 6.656563 0.005698 179 N 2.644796 5.065970 7.684316 -0.458704 51.173939 0.73406781E+03 0.19360320E+05 11.435663 8.957252 -0.228744 1.914119 0.994701 32.280048 93.284610 0.566611 0.409869 -1.085662 0.020266 -0.009178 0.010598 0.024642 -0.025143 -0.035014 -0.076881 0.098051 0.017077 -0.115462 0.043659 0.071803 12.717833 9.907624 3.066209 0.908076 18.261391 3.452354 9.984482 0.058698 180 N 0.150331 17.270876 6.440591 -0.259171 38.266857 0.57664926E+03 0.14324972E+05 9.515120 7.779928 -0.088052 1.974747 0.996557 29.462248 82.763016 0.626402 0.393614 -1.096166 0.110990 -0.040518 0.080298 0.142858 0.038241 -0.001294 0.033015 -0.041407 0.194476 -0.078309 -0.000027 0.078336 10.917696 13.129784 -5.177972 1.181251 10.249090 -0.353451 9.374214 0.044294 181 N 0.727854 17.270212 7.662297 -0.235181 35.853391 0.55451938E+03 0.13578286E+05 8.923093 7.530491 0.659050 2.195977 0.999550 29.090327 79.917658 0.652254 0.383496 -1.108432 0.040401 -0.106730 -0.219883 0.247734 0.037789 0.112629 -0.121062 0.061769 -0.074989 -0.193189 0.049687 0.143502 9.802569 11.833659 -3.819454 2.109219 8.303462 -0.663060 9.270587 0.085469 182 N 4.487271 13.223714 6.169878 -0.235908 36.585903 0.55932215E+03 0.13734728E+05 9.176403 7.637310 0.253179 2.098823 0.997552 28.382779 78.256901 0.637820 0.391066 -1.102283 -0.032160 0.146667 -0.083346 0.171733 0.064106 -0.088144 -0.054187 0.038168 0.147138 -0.092763 -0.056233 0.148996 10.344241 10.692700 -2.809281 -2.213398 12.715318 -0.484797 7.624704 0.038301 183 N 4.875235 14.120931 5.228812 -0.184444 28.739193 0.39464158E+03 0.90692223E+04 8.148292 6.614787 -0.479874 1.878207 0.996819 27.634976 78.917110 0.641030 0.415777 -1.063082 -0.040168 -0.050834 0.076337 0.100125 -0.009130 -0.031959 -0.047017 -0.054848 0.007957 -0.062908 -0.001782 0.064689 9.005585 9.820730 -2.129839 -2.380680 10.539443 -0.771780 6.656582 0.005698 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 17.481124 The total net atomic charge of the unit cell is 0.000000 Accuracy of reproducing the electrostatic potential in the unit cell: The inner radius (bohr) = 5.0000 The outer radius (bohr) = 12.0000 Valid grid points have density less than (e/(bohr^3)) = 0.0001 The number of valid grid points were= 24094 The rms potential error without charges in kcal/mol is= 7.74917 The rms potential error with partial charges in kcal/mol is= 0.49048 The RRMSE value at monopole order= 0.06329 The rms potential error with partial charges and cloud penetration in kcal/mol is= 0.47568 The RRMSE value at monopole order with cloud penetration is= 0.06138 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.61796 The RRMSE value at dipole order= 0.07975 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.63230 The RRMSE value at dipole order with cloud penetration= 0.08160 ****************************************************** 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.