248 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 14.918000 0.000000 0.000000 }, { 0.000000 15.596000 0.000000 }, { -4.423238 0.000000 15.835856 }] Mn -0.471351 14.529234 15.248504 0.944667 Mn 3.912153 10.074080 0.728291 0.929709 Mn 1.295494 6.731234 8.505280 0.944665 Mn 1.335228 2.276080 7.189637 0.929680 Mn 10.966113 1.066766 0.587352 0.944661 Mn 6.582609 5.521920 15.107565 0.929679 Mn 9.199268 8.864766 7.330576 0.944675 Mn 9.159534 13.319920 8.646219 0.929701 H 3.084924 15.057938 3.723010 0.117368 H 2.090006 14.117499 9.373243 0.293837 H 0.526423 9.538514 12.263287 0.115354 H 1.655786 10.636472 6.804667 0.281075 H 2.789113 9.292097 4.814100 0.118985 H 2.327386 8.658899 6.168066 0.127873 H 0.618013 13.543566 12.351968 0.130500 H 1.813224 13.038256 6.956692 0.121489 H 0.472284 15.299676 11.089850 0.106818 H 0.689928 0.244857 9.637702 0.128036 H 3.228233 11.046647 3.797438 0.125259 H 4.523605 7.365991 5.531465 0.130757 H 1.626687 11.555076 8.975763 0.122357 H -0.632740 14.041079 7.905259 0.132167 H 12.165895 13.490540 7.417515 0.088429 H -1.819655 15.103166 11.561758 0.131479 H 6.777922 10.736286 7.586959 0.086747 H 10.986342 14.490244 10.999586 0.087692 H 6.667526 7.107097 6.182318 0.088853 H 4.581320 11.024812 7.065959 0.127346 H 2.162457 7.259938 4.194918 0.117368 H -1.265863 6.319499 14.380541 0.293836 H 0.297720 1.740514 11.490497 0.115354 H 3.591595 2.838472 1.113261 0.281075 H 2.458268 1.494097 3.103828 0.118985 H 2.919995 0.860899 1.749862 0.127873 H 0.206130 5.745566 11.401816 0.130500 H 3.434157 5.240256 0.961236 0.121489 H 0.351859 7.501676 12.663934 0.106818 H 0.134215 8.042857 14.116082 0.128037 H 2.019148 3.248647 4.120490 0.125258 H 0.723776 15.163991 2.386463 0.130757 H -0.802544 3.757076 14.778021 0.122357 H 5.880121 6.243079 0.012669 0.132167 H 7.999486 5.692540 0.500413 0.088428 H 2.643798 7.305166 12.192026 0.131479 H 13.387459 2.938286 0.330969 0.086747 H 4.755801 6.692244 12.754198 0.087691 H 13.497855 14.905097 1.735610 0.088853 H 0.666061 3.226812 0.851969 0.127345 H 7.409838 0.538062 12.112846 0.117368 H 8.404756 1.478501 6.462613 0.293836 H 9.968339 6.057486 3.572569 0.115354 H 8.838976 4.959528 9.031189 0.281075 H 7.705649 6.303903 11.021756 0.118985 H 8.167376 6.937101 9.667790 0.127872 H 9.876749 2.052434 3.483888 0.130499 H 8.681538 2.557744 8.879164 0.121489 H 10.022478 0.296324 4.746006 0.106818 H 9.804834 15.351143 6.198154 0.128037 H 7.266529 4.549353 12.038418 0.125259 H 5.971157 8.230009 10.304391 0.130757 H 8.868075 4.040924 6.860093 0.122357 H 11.127502 1.554921 7.930597 0.132167 H -1.671133 2.105460 8.418341 0.088428 H 12.314417 0.492834 4.274098 0.131480 H 3.716840 4.859714 8.248897 0.086747 H -0.491580 1.105756 4.836270 0.087692 H 3.827236 8.488903 9.653538 0.088853 H 5.913442 4.571188 8.769897 0.127346 H 8.332305 8.336062 11.640938 0.117368 H 11.760625 9.276501 1.455315 0.293837 H 10.197042 13.855486 4.345359 0.115354 H 6.903167 12.757528 14.722595 0.281074 H 8.036494 14.101903 12.732028 0.118985 H 7.574767 14.735101 14.085994 0.127872 H 10.288632 9.850434 4.434040 0.130499 H 7.060605 10.355744 14.874620 0.121489 H 10.142903 8.094324 3.171922 0.106819 H 10.360547 7.553143 1.719774 0.128037 H 8.475614 12.347353 11.715366 0.125260 H 9.770986 0.432009 13.449393 0.130757 H 11.297306 11.838924 1.057835 0.122357 H 9.037879 9.352921 -0.012669 0.132167 H 2.495276 9.903460 15.335443 0.088429 H 7.850964 8.290834 3.643830 0.131480 H -2.892697 12.657714 15.504887 0.086746 H 5.738961 8.903756 3.081658 0.087692 H -3.003093 0.690903 14.100246 0.088853 H 9.828701 12.369188 14.983887 0.127345 C 3.199774 13.046054 3.536147 -0.016734 C 2.375317 14.256304 5.457036 -0.004087 C 3.720193 13.010183 2.110920 0.628044 C 2.024446 15.547652 6.136394 0.567880 C 1.090335 10.361982 10.500756 -0.004213 C 2.916597 14.254744 4.160079 -0.185093 C 1.194027 9.064395 9.734301 0.557915 C 0.687621 10.349506 11.835719 -0.167670 C 2.834508 9.388792 5.778504 -0.110914 C 0.527587 11.534802 12.526162 -0.018073 C 1.213869 12.785601 10.549847 0.259516 C 0.760155 12.748170 11.891144 -0.224156 C 2.165291 13.038256 6.096805 -0.238999 C 0.443239 15.056378 10.152367 -0.116759 C 2.999409 11.848281 4.210754 -0.234187 C 2.465095 11.824887 5.493458 0.264581 C 4.958685 8.067811 5.960616 -0.195349 C 0.037611 11.537921 13.954556 0.631593 C 4.278045 9.253107 6.207656 0.183436 C 1.353182 11.556636 9.864155 -0.233042 C -0.965448 14.668038 9.796061 0.179185 C -1.293125 14.153370 8.549779 -0.192425 C 12.343694 13.813377 8.271068 0.085198 C -1.989996 14.775650 10.708206 -0.200101 C 6.320682 10.037586 7.178394 0.094061 C 11.655401 14.402906 10.361401 0.084480 C 6.252885 7.924328 6.342260 0.085234 C 4.995475 10.221618 6.849008 -0.203167 C 2.047607 5.248054 4.381781 -0.016734 C 2.872064 6.458304 2.460892 -0.004088 C 1.527188 5.212183 5.807008 0.628044 C 3.222935 7.749652 1.781534 0.567879 C -0.266192 2.563982 13.253028 -0.004213 C 2.330784 6.456744 3.757849 -0.185092 C -0.369884 1.266395 14.019483 0.557915 C 0.136522 2.551506 11.918065 -0.167670 C 2.412873 1.590792 2.139424 -0.110915 C 0.296556 3.736802 11.227622 -0.018073 C -0.389726 4.987601 13.203937 0.259516 C 0.063988 4.950170 11.862640 -0.224156 C 3.082090 5.240256 1.821123 -0.238999 C 0.380904 7.258378 13.601417 -0.116760 C 2.247972 4.050281 3.707174 -0.234188 C 2.782286 4.026887 2.424470 0.264581 C 0.288696 0.269811 1.957312 -0.195349 C 0.786532 3.739921 9.799228 0.631593 C 0.969336 1.455107 1.710272 0.183436 C -0.529039 3.758636 13.889629 -0.233043 C 1.789591 6.870038 13.957723 0.179185 C 2.117268 6.355370 15.204005 -0.192424 C 3.398449 6.015377 15.482716 0.085200 C 2.814139 6.977650 13.045578 -0.200101 C 13.844699 2.239586 0.739534 0.094061 C 4.086742 6.604906 13.392383 0.084480 C 13.912496 0.126328 1.575668 0.085234 C 0.251906 2.423618 1.068920 -0.203167 C 7.294988 2.549946 12.299709 -0.016734 C 8.119445 1.339696 10.378820 -0.004089 C 6.774569 2.585817 13.724936 0.628043 C 8.470316 0.048348 9.699462 0.567881 C 9.404427 5.234018 5.335100 -0.004213 C 7.578165 1.341256 11.675777 -0.185093 C 9.300735 6.531605 6.101555 0.557915 C 9.807141 5.246494 4.000137 -0.167670 C 7.660254 6.207208 10.057352 -0.110914 C 9.967175 4.061198 3.309694 -0.018073 C 9.280893 2.810399 5.286009 0.259516 C 9.734607 2.847830 3.944712 -0.224156 C 8.329471 2.557744 9.739051 -0.238999 C 10.051523 0.539622 5.683489 -0.116760 C 7.495353 3.747719 11.625102 -0.234188 C 8.029667 3.771113 10.342398 0.264580 C 5.536077 7.528189 9.875240 -0.195350 C 10.457151 4.058079 1.881300 0.631593 C 6.216717 6.342893 9.628200 0.183436 C 9.141580 4.039364 5.971701 -0.233043 C 11.460210 0.927962 6.039795 0.179185 C 11.787887 1.442630 7.286077 -0.192424 C -1.848932 1.782623 7.564788 0.085199 C 12.484758 0.820350 5.127650 -0.200101 C 4.174080 5.558414 8.657462 0.094061 C -1.160639 1.193094 5.474455 0.084480 C 4.241877 7.671672 9.493596 0.085234 C 5.499287 5.374382 8.986848 -0.203167 C 8.447155 10.347946 11.454075 -0.016735 C 7.622698 9.137696 13.374964 -0.004087 C 8.967574 10.383817 10.028848 0.628043 C 7.271827 7.846348 14.054322 0.567879 C 10.760954 13.032018 2.582828 -0.004213 C 8.163978 9.139256 12.078007 -0.185093 C 10.864646 14.329605 1.816373 0.557915 C 10.358240 13.044494 3.917791 -0.167669 C 8.081889 14.005208 13.696432 -0.110915 C 10.198206 11.859198 4.608234 -0.018074 C 10.884488 10.608399 2.631919 0.259517 C 10.430774 10.645830 3.973216 -0.224156 C 7.412672 10.355744 14.014733 -0.238999 C 10.113858 8.337622 2.234439 -0.116761 C 8.246790 11.545719 12.128682 -0.234187 C 7.712476 11.569113 13.411386 0.264580 C 10.206066 15.326189 13.878544 -0.195350 C 9.708230 11.856079 6.036628 0.631593 C 9.525426 14.140893 14.125584 0.183437 C 11.023801 11.837364 1.946227 -0.233042 C 8.705171 8.725962 1.878133 0.179184 C 8.377494 9.240630 0.631851 -0.192425 C 7.096313 9.580623 0.353140 0.085200 C 7.680623 8.618350 2.790278 -0.200102 C -3.349937 13.356414 15.096322 0.094062 C 6.408020 8.991094 2.443473 0.084481 C -3.417734 15.469672 14.260188 0.085233 C 10.242856 13.172382 14.766936 -0.203166 N 11.306284 13.905394 9.127787 -0.242841 N 1.444616 13.989612 9.905328 -0.407410 N 2.203792 10.636472 6.145896 -0.377828 N 6.977619 8.895958 6.936105 -0.250941 N 4.435859 6.107394 14.625997 -0.242840 N -0.620473 6.191612 13.848456 -0.407408 N 3.043589 2.838472 1.772032 -0.377827 N 13.187762 1.097958 0.981823 -0.250937 N -0.811522 1.690606 6.708069 -0.242840 N 9.050146 1.606388 5.930528 -0.407408 N 8.290970 4.959528 9.689960 -0.377828 N 3.517143 6.700042 8.899751 -0.250938 N 6.058903 9.488606 1.209859 -0.242845 N 11.115235 9.404388 1.987400 -0.407410 N 7.451173 12.757528 14.063824 -0.377826 N -2.693000 14.498042 14.854033 -0.250939 O 2.007944 1.015300 5.474455 -0.561603 O 1.018979 7.969556 10.350315 -0.562044 O 1.443564 9.084670 8.499104 -0.563500 O 0.033904 10.441522 14.549984 -0.551796 O 1.741759 15.539854 7.362089 -0.570618 O 3.728991 14.111261 1.475902 -0.570209 O 4.111518 11.924702 1.665932 -0.572498 O -0.371121 12.598449 14.413796 -0.581648 O 3.239437 8.813300 2.443473 -0.561609 O -0.194836 0.171556 13.403469 -0.562046 O -0.619421 1.286670 15.254680 -0.563500 O 0.790239 2.643522 9.203800 -0.551791 O 3.505622 7.741854 0.555839 -0.570623 O 1.518390 6.313261 6.442026 -0.570207 O 1.135863 4.126702 6.251996 -0.572492 O 1.195264 4.800449 9.339988 -0.581646 O 8.486818 14.580700 10.361401 -0.561606 O 9.475783 7.626444 5.485541 -0.562048 O 9.051198 6.511330 7.336752 -0.563503 O 10.460858 5.154478 1.285872 -0.551790 O 8.753003 0.056146 8.473767 -0.570623 O 6.765771 1.484739 14.359954 -0.570205 O 6.383244 3.671298 14.169924 -0.572492 O 10.865883 2.997551 1.422060 -0.581645 O 7.255325 6.782700 13.392383 -0.561603 O 10.689598 15.424444 2.432387 -0.562044 O 11.114183 14.309330 0.581176 -0.563500 O 9.704523 12.952478 6.632056 -0.551795 O 6.989140 7.854146 15.280017 -0.570616 O 8.976372 9.282739 9.393830 -0.570210 O 9.358899 11.469298 9.583860 -0.572498 O 9.299498 10.795551 6.495868 -0.581648 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 -0.471351 14.529234 15.248504 0.944667 164.332119 0.39825622E+04 0.15237799E+06 23.352919 19.867317 0.263448 1.852104 0.999941 56.104410 165.472576 0.430724 0.371661 -1.170422 0.075655 -0.027660 0.018211 0.082586 0.017838 -0.012618 0.048207 -0.004551 0.012646 -0.055254 0.004604 0.050650 26.430765 19.732954 -2.385817 -0.433436 32.322242 -5.071395 27.237098 4.760739 2 Mn 3.912153 10.074080 0.728291 0.929709 166.395162 0.40359439E+04 0.15485728E+06 23.520835 19.957128 0.284187 1.853806 0.999966 56.513261 166.639587 0.431357 0.370069 -1.172270 -0.040741 0.034812 -0.005273 0.053847 0.014880 -0.005094 0.040173 0.022878 0.086921 -0.052063 0.001766 0.050297 26.878467 19.584555 -3.056251 -0.909559 35.683022 -5.397993 25.367823 4.763224 3 Mn 1.295494 6.731234 8.505280 0.944665 164.332474 0.39825733E+04 0.15237852E+06 23.352958 19.867349 0.263444 1.852103 0.999941 56.104461 165.472818 0.430724 0.371661 -1.170422 -0.075657 -0.027659 -0.018211 0.082587 -0.017837 -0.012618 -0.048208 -0.004549 0.012644 -0.055255 0.004605 0.050650 26.430808 19.732985 2.385821 -0.433439 32.322282 5.071409 27.237158 4.760739 4 Mn 1.335228 2.276080 7.189637 0.929680 166.396731 0.40359968E+04 0.15485987E+06 23.521019 19.957294 0.284165 1.853799 0.999966 56.513470 166.640681 0.431354 0.370070 -1.172268 0.040752 0.034814 0.005277 0.053857 -0.014876 -0.005088 -0.040174 0.022902 0.086902 -0.052066 0.001775 0.050291 26.878667 19.584720 3.056293 -0.909558 35.683278 5.398026 25.368003 4.763231 5 Mn 10.966113 1.066766 0.587352 0.944661 164.332826 0.39825849E+04 0.15237908E+06 23.352989 19.867377 0.263442 1.852101 0.999941 56.104534 165.473097 0.430723 0.371661 -1.170422 -0.075657 0.027660 -0.018212 0.082588 0.017838 -0.012618 0.048208 -0.004546 0.012640 -0.055256 0.004607 0.050649 26.430841 19.733015 -2.385825 -0.433439 32.322327 -5.071408 27.237181 4.760740 6 Mn 6.582609 5.521920 15.107565 0.929679 166.397065 0.40360060E+04 0.15486032E+06 23.521055 19.957320 0.284163 1.853798 0.999966 56.513516 166.640901 0.431354 0.370070 -1.172268 0.040753 -0.034814 0.005277 0.053857 0.014875 -0.005089 0.040174 0.022902 0.086901 -0.052066 0.001775 0.050291 26.878714 19.584748 -3.056298 -0.909558 35.683355 -5.398046 25.368037 4.763229 7 Mn 9.199268 8.864766 7.330576 0.944675 164.331652 0.39825483E+04 0.15237729E+06 23.352856 19.867266 0.263455 1.852106 0.999941 56.104379 165.472316 0.430725 0.371661 -1.170423 0.075652 0.027662 0.018212 0.082584 -0.017838 -0.012619 -0.048205 -0.004558 0.012651 -0.055252 0.004602 0.050650 26.430689 19.732905 2.385810 -0.433437 32.322124 5.071369 27.237037 4.760739 8 Mn 9.159534 13.319920 8.646219 0.929701 166.394230 0.40359177E+04 0.15485602E+06 23.520763 19.957076 0.284190 1.853810 0.999966 56.513053 166.638828 0.431358 0.370069 -1.172269 -0.040749 -0.034811 -0.005274 0.053853 -0.014877 -0.005090 -0.040174 0.022889 0.086912 -0.052064 0.001769 0.050295 26.878377 19.584500 3.056239 -0.909552 35.682894 5.397971 25.367736 4.763224 9 H 3.084924 15.057938 3.723010 0.117368 1.167082 0.84538730E+01 0.84306280E+02 1.828229 1.694638 -1.355189 2.230279 0.994476 3.724745 10.575008 0.482139 1.273883 -0.708395 0.011308 0.031917 -0.015224 0.037126 0.008347 -0.005037 -0.004005 -0.011567 -0.011555 -0.009788 -0.004261 0.014049 1.898934 1.455405 -0.032825 -0.068605 2.372714 -0.440957 1.868683 -0.000188 10 H 2.090006 14.117499 9.373243 0.293837 0.644651 0.40824027E+01 0.33993214E+02 1.256920 1.202325 -1.016763 2.490379 0.999971 2.532984 6.606365 0.553950 1.327881 -0.699940 0.032024 0.006336 -0.020544 0.038571 -0.010399 -0.023275 -0.006524 -0.000919 -0.064638 -0.036230 0.010609 0.025621 1.281296 1.365905 0.041090 -0.265765 1.153389 -0.098449 1.324595 -0.000091 11 H 0.526423 9.538514 12.263287 0.115354 1.080996 0.75871113E+01 0.73982864E+02 1.763889 1.623382 -1.357826 2.227616 0.994419 3.758382 10.710948 0.482231 1.302555 -0.701235 -0.007771 -0.030517 0.016520 0.035561 0.002426 -0.001840 -0.004060 -0.005770 -0.005816 -0.004223 -0.002738 0.006962 1.839888 1.328000 0.025312 -0.094847 2.412175 -0.428650 1.779491 -0.000178 12 H 1.655786 10.636472 6.804667 0.281075 0.649585 0.41052770E+01 0.34400845E+02 1.283037 1.218025 -1.008239 2.481891 0.999976 2.673581 7.108871 0.539359 1.355194 -0.692958 -0.026102 0.001458 0.022982 0.034808 -0.010476 -0.020156 0.002623 -0.015126 -0.034873 -0.027937 0.004165 0.023771 1.320516 1.264937 -0.030784 -0.311116 1.202750 -0.060501 1.493862 -0.000129 13 H 2.789113 9.292097 4.814100 0.118985 1.067681 0.78381402E+01 0.77289952E+02 1.788963 1.678461 -1.131015 2.336100 0.995404 3.727356 10.788750 0.460845 1.347848 -0.693157 -0.008499 0.002901 -0.032928 0.034131 -0.004470 0.005969 -0.001308 0.002934 -0.000381 -0.006378 -0.002195 0.008573 1.855049 1.430181 -0.014931 0.041821 1.725456 0.120065 2.409511 -0.000121 14 H 2.327386 8.658899 6.168066 0.127873 1.104207 0.79504181E+01 0.79003314E+02 1.860419 1.712927 -1.235242 2.294842 0.993712 3.787088 11.154023 0.445381 1.383946 -0.685742 -0.022384 -0.021702 0.015835 0.034968 -0.000686 -0.003584 -0.002814 0.006874 -0.020973 -0.008806 0.001005 0.007801 1.958863 1.748683 0.376162 -0.239198 2.328630 -0.313807 1.799276 -0.000126 15 H 0.618013 13.543566 12.351968 0.130500 1.087847 0.80062663E+01 0.79580446E+02 1.818375 1.706922 -1.381057 2.233420 0.993452 3.778932 11.078179 0.451545 1.364673 -0.689164 -0.005104 0.031202 0.015188 0.035076 0.002560 -0.000811 0.001625 -0.012936 -0.009201 -0.005877 -0.002791 0.008668 1.872888 1.448031 -0.219837 -0.118310 2.326030 0.262028 1.844603 -0.000077 16 H 1.813224 13.038256 6.956692 0.121489 0.994412 0.70027550E+01 0.67019829E+02 1.683678 1.572514 -1.239683 2.293064 0.995085 3.623112 10.274207 0.483304 1.324193 -0.697418 -0.011979 -0.000276 0.029670 0.031998 0.003418 -0.004653 -0.004921 -0.008113 0.012633 -0.008208 -0.001961 0.010169 1.743077 1.467676 -0.100224 -0.402875 1.565265 0.011773 2.196290 0.000069 17 H 0.472284 15.299676 11.089850 0.106818 1.118642 0.83057226E+01 0.82955110E+02 1.831945 1.717908 -1.169234 2.315201 0.994697 3.788082 10.974010 0.460243 1.332458 -0.696327 0.005831 0.003998 0.032732 0.033487 -0.000094 0.006546 0.000624 0.008785 0.000156 -0.005129 -0.003979 0.009108 1.896964 1.500123 -0.028429 0.023394 1.826755 0.278265 2.364013 -0.000203 18 H 0.689928 0.244857 9.637702 0.128036 1.054604 0.74640257E+01 0.72978294E+02 1.800465 1.657140 -1.147121 2.333842 0.994869 3.726855 10.873303 0.454056 1.379674 -0.686557 0.013009 0.024100 -0.020543 0.034235 -0.000272 -0.001274 -0.005059 0.004404 -0.007941 -0.007025 0.002889 0.004135 1.896270 1.510979 0.197611 -0.147128 2.349821 -0.427094 1.828011 -0.000268 19 H 3.228233 11.046647 3.797438 0.125259 1.029057 0.73728537E+01 0.71922287E+02 1.758659 1.641080 -1.379643 2.226904 0.993590 3.820740 11.163135 0.458377 1.369794 -0.687251 0.009682 -0.029801 -0.014760 0.034637 -0.002614 -0.005050 0.001367 -0.011003 -0.010544 -0.008735 0.000305 0.008430 1.826599 1.412239 -0.252737 -0.169125 2.299739 0.225122 1.767819 -0.000341 20 H 4.523605 7.365991 5.531465 0.130757 1.009331 0.74050901E+01 0.71711628E+02 1.699754 1.622123 -1.011234 2.411199 0.997654 3.457127 9.792017 0.474655 1.332504 -0.697838 -0.016322 -0.025121 -0.015510 0.033735 -0.005041 0.003307 0.007208 -0.003637 -0.035851 -0.015464 0.003331 0.012133 1.732239 1.718103 0.330696 0.260904 1.852691 0.308499 1.625923 0.000136 21 H 1.626687 11.555076 8.975763 0.122357 1.008514 0.71464911E+01 0.68714114E+02 1.697751 1.588019 -1.222806 2.301157 0.995327 3.614783 10.259978 0.481397 1.323274 -0.697840 0.008611 -0.000006 -0.032058 0.033195 0.004656 -0.003273 -0.003708 -0.006616 0.025798 -0.010098 -0.000956 0.011054 1.752405 1.401299 -0.069429 -0.345519 1.554994 0.003413 2.300921 0.000058 22 H -0.632740 14.041079 7.905259 0.132167 0.989361 0.72111882E+01 0.69489418E+02 1.686764 1.607629 -1.045366 2.396952 0.997615 3.470402 9.859590 0.472931 1.343991 -0.695167 0.024625 -0.003353 -0.023557 0.034243 0.002199 -0.003360 0.010044 0.010958 0.024660 -0.014822 0.001672 0.013150 1.721717 1.995445 -0.094189 -0.430921 1.359474 0.044145 1.810232 0.000072 23 H 12.165895 13.490540 7.417515 0.088429 1.163735 0.85215392E+01 0.84581934E+02 1.798901 1.684479 -0.905345 2.440103 0.998599 3.503893 9.709716 0.494199 1.248661 -0.716732 -0.003346 -0.016197 -0.042907 0.045984 0.000370 -0.006820 0.009742 0.012488 0.034647 -0.015989 -0.001431 0.017420 1.846436 1.638442 0.159933 0.341539 1.542285 0.341234 2.358581 -0.000019 24 H -1.819655 15.103166 11.561758 0.131479 0.967044 0.69361970E+01 0.66568290E+02 1.687475 1.595367 -1.149093 2.339758 0.996481 3.624525 10.468104 0.463798 1.376041 -0.687187 0.008209 0.008959 0.029646 0.032039 0.002139 -0.002073 0.003424 0.009622 0.010710 -0.008272 0.002727 0.005545 1.726155 1.524138 0.094460 0.146199 1.421774 0.327132 2.232553 -0.000150 25 H 6.777922 10.736286 7.586959 0.086747 1.193333 0.86633015E+01 0.86519689E+02 1.836721 1.702870 -1.034897 2.378971 0.996966 3.606962 10.092755 0.488612 1.255194 -0.714348 0.017715 0.035860 0.018807 0.044198 -0.004129 0.004946 0.009338 -0.009686 -0.024336 -0.014964 0.001688 0.013276 1.897485 1.988911 0.517626 0.331252 2.020539 0.364716 1.683004 0.002560 26 H 10.986342 14.490244 10.999586 0.087692 1.059161 0.75554024E+01 0.73667098E+02 1.754087 1.633221 -1.072491 2.357029 0.996909 3.724145 10.646161 0.474489 1.323926 -0.697719 -0.029215 0.003183 0.031572 0.043133 0.003625 -0.004741 0.004652 0.009878 0.013404 -0.010746 0.002209 0.008538 1.809891 2.137957 -0.047766 -0.539534 1.335432 0.064654 1.956285 -0.000072 27 H 6.667526 7.107097 6.182318 0.088853 1.178608 0.88141079E+01 0.88750088E+02 1.851835 1.742227 -1.003819 2.394705 0.997197 3.651203 10.389345 0.471035 1.291405 -0.706540 0.015745 -0.042687 -0.010554 0.046706 -0.001554 0.005644 0.012985 -0.015256 -0.036043 -0.019344 0.000255 0.019089 1.898308 1.927804 -0.544040 -0.093474 2.233681 0.103922 1.533439 0.000020 28 H 4.581320 11.024812 7.065959 0.127346 1.063812 0.78572606E+01 0.76276234E+02 1.677410 1.607035 -1.060377 2.379078 0.998307 3.344554 9.108834 0.511891 1.232568 -0.720436 -0.012474 0.030028 0.009424 0.033854 -0.001463 0.002445 0.011926 -0.013322 -0.022933 -0.014266 -0.002135 0.016401 1.698249 1.736008 -0.429158 -0.011455 1.972751 0.117243 1.385988 0.000231 29 H 2.162457 7.259938 4.194918 0.117368 1.167081 0.84538682E+01 0.84306225E+02 1.828229 1.694638 -1.355189 2.230279 0.994476 3.724745 10.575010 0.482139 1.273884 -0.708395 -0.011308 0.031917 0.015224 0.037126 -0.008347 -0.005037 0.004005 -0.011567 -0.011555 -0.009788 -0.004261 0.014049 1.898934 1.455405 0.032825 -0.068605 2.372713 0.440957 1.868683 -0.000188 30 H -1.265863 6.319499 14.380541 0.293836 0.644653 0.40824146E+01 0.33993339E+02 1.256923 1.202327 -1.016763 2.490379 0.999971 2.532988 6.606379 0.553950 1.327881 -0.699940 -0.032024 0.006336 0.020544 0.038571 0.010399 -0.023275 0.006524 -0.000919 -0.064638 -0.036231 0.010609 0.025621 1.281298 1.365907 -0.041090 -0.265766 1.153391 0.098450 1.324598 -0.000091 31 H 0.297720 1.740514 11.490497 0.115354 1.080998 0.75871310E+01 0.73983098E+02 1.763890 1.623383 -1.357828 2.227615 0.994419 3.758386 10.710959 0.482231 1.302554 -0.701235 0.007771 -0.030517 -0.016520 0.035560 -0.002426 -0.001839 0.004060 -0.005770 -0.005816 -0.004223 -0.002738 0.006961 1.839890 1.328001 -0.025312 -0.094847 2.412178 0.428651 1.779492 -0.000178 32 H 3.591595 2.838472 1.113261 0.281075 0.649586 0.41052813E+01 0.34400888E+02 1.283037 1.218026 -1.008239 2.481891 0.999976 2.673582 7.108873 0.539359 1.355193 -0.692958 0.026102 0.001458 -0.022982 0.034808 0.010476 -0.020156 -0.002623 -0.015126 -0.034873 -0.027937 0.004165 0.023771 1.320517 1.264938 0.030784 -0.311117 1.202750 0.060501 1.493863 -0.000129 33 H 2.458268 1.494097 3.103828 0.118985 1.067683 0.78381660E+01 0.77290258E+02 1.788965 1.678463 -1.131019 2.336098 0.995404 3.727360 10.788759 0.460846 1.347846 -0.693157 0.008499 0.002901 0.032928 0.034131 0.004470 0.005969 0.001308 0.002934 -0.000382 -0.006378 -0.002195 0.008573 1.855051 1.430182 0.014931 0.041821 1.725458 -0.120065 2.409513 -0.000121 34 H 2.919995 0.860899 1.749862 0.127873 1.104207 0.79504192E+01 0.79003321E+02 1.860419 1.712927 -1.235242 2.294842 0.993712 3.787088 11.154020 0.445381 1.383945 -0.685742 0.022384 -0.021702 -0.015835 0.034968 0.000686 -0.003584 0.002814 0.006874 -0.020973 -0.008806 0.001005 0.007801 1.958862 1.748683 -0.376162 -0.239198 2.328629 0.313807 1.799275 -0.000126 35 H 0.206130 5.745566 11.401816 0.130500 1.087847 0.80062672E+01 0.79580472E+02 1.818376 1.706923 -1.381056 2.233420 0.993452 3.778934 11.078193 0.451544 1.364675 -0.689163 0.005104 0.031202 -0.015188 0.035076 -0.002560 -0.000811 -0.001625 -0.012936 -0.009200 -0.005877 -0.002791 0.008668 1.872890 1.448032 0.219837 -0.118310 2.326033 -0.262028 1.844605 -0.000077 36 H 3.434157 5.240256 0.961236 0.121489 0.994412 0.70027518E+01 0.67019787E+02 1.683677 1.572513 -1.239683 2.293064 0.995085 3.623111 10.274201 0.483304 1.324192 -0.697418 0.011979 -0.000276 -0.029670 0.031998 -0.003418 -0.004653 0.004921 -0.008113 0.012633 -0.008208 -0.001961 0.010169 1.743076 1.467675 0.100224 -0.402875 1.565265 -0.011773 2.196289 0.000069 37 H 0.351859 7.501676 12.663934 0.106818 1.118641 0.83057156E+01 0.82955030E+02 1.831945 1.717908 -1.169234 2.315202 0.994697 3.788081 10.974010 0.460242 1.332459 -0.696327 -0.005832 0.003998 -0.032732 0.033487 0.000094 0.006546 -0.000624 0.008785 0.000156 -0.005129 -0.003979 0.009108 1.896964 1.500123 0.028430 0.023394 1.826755 -0.278265 2.364012 -0.000203 38 H 0.134215 8.042857 14.116082 0.128037 1.054599 0.74639872E+01 0.72977827E+02 1.800461 1.657136 -1.147120 2.333844 0.994869 3.726847 10.873275 0.454056 1.379675 -0.686557 -0.013009 0.024100 0.020543 0.034235 0.000272 -0.001274 0.005059 0.004404 -0.007941 -0.007025 0.002889 0.004135 1.896265 1.510975 -0.197610 -0.147127 2.349814 0.427092 1.828006 -0.000268 39 H 2.019148 3.248647 4.120490 0.125258 1.029059 0.73728689E+01 0.71922457E+02 1.758659 1.641081 -1.379644 2.226903 0.993590 3.820742 11.163135 0.458378 1.369792 -0.687252 -0.009682 -0.029801 0.014760 0.034637 0.002614 -0.005050 -0.001367 -0.011003 -0.010544 -0.008735 0.000305 0.008430 1.826600 1.412240 0.252737 -0.169125 2.299740 -0.225122 1.767819 -0.000341 40 H 0.723776 15.163991 2.386463 0.130757 1.009329 0.74050803E+01 0.71711507E+02 1.699753 1.622122 -1.011232 2.411200 0.997654 3.457125 9.792009 0.474655 1.332504 -0.697838 0.016322 -0.025121 0.015511 0.033735 0.005041 0.003307 -0.007208 -0.003637 -0.035851 -0.015464 0.003331 0.012133 1.732238 1.718102 -0.330696 0.260904 1.852690 -0.308499 1.625922 0.000136 41 H -0.802544 3.757076 14.778021 0.122357 1.008514 0.71464900E+01 0.68714101E+02 1.697751 1.588019 -1.222805 2.301157 0.995327 3.614783 10.259978 0.481397 1.323274 -0.697840 -0.008611 -0.000006 0.032058 0.033195 -0.004656 -0.003273 0.003708 -0.006616 0.025798 -0.010098 -0.000956 0.011054 1.752404 1.401299 0.069429 -0.345519 1.554994 -0.003413 2.300921 0.000058 42 H 5.880121 6.243079 0.012669 0.132167 0.989359 0.72111656E+01 0.69489144E+02 1.686761 1.607627 -1.045363 2.396954 0.997615 3.470396 9.859568 0.472932 1.343991 -0.695167 -0.024626 -0.003353 0.023557 0.034243 -0.002199 -0.003361 -0.010044 0.010958 0.024660 -0.014822 0.001672 0.013150 1.721714 1.995442 0.094189 -0.430920 1.359472 -0.044144 1.810229 0.000072 43 H 7.999486 5.692540 0.500413 0.088428 1.163738 0.85215652E+01 0.84582248E+02 1.798904 1.684481 -0.905346 2.440102 0.998599 3.503897 9.709727 0.494199 1.248660 -0.716733 0.003346 -0.016197 0.042907 0.045984 -0.000370 -0.006821 -0.009742 0.012488 0.034647 -0.015989 -0.001431 0.017421 1.846438 1.638444 -0.159933 0.341540 1.542286 -0.341235 2.358584 -0.000018 44 H 2.643798 7.305166 12.192026 0.131479 0.967042 0.69361792E+01 0.66568077E+02 1.687473 1.595366 -1.149092 2.339759 0.996481 3.624520 10.468086 0.463798 1.376041 -0.687187 -0.008209 0.008959 -0.029646 0.032039 -0.002139 -0.002074 -0.003424 0.009622 0.010710 -0.008272 0.002727 0.005545 1.726153 1.524136 -0.094460 0.146199 1.421772 -0.327131 2.232549 -0.000150 45 H 13.387459 2.938286 0.330969 0.086747 1.193332 0.86632915E+01 0.86519535E+02 1.836717 1.702866 -1.034898 2.378969 0.996966 3.606960 10.092735 0.488613 1.255190 -0.714349 -0.017715 0.035860 -0.018807 0.044198 0.004129 0.004946 -0.009338 -0.009687 -0.024337 -0.014965 0.001688 0.013277 1.897481 1.988907 -0.517624 0.331250 2.020535 -0.364715 1.683001 0.002560 46 H 4.755801 6.692244 12.754198 0.087691 1.059164 0.75554230E+01 0.73667347E+02 1.754090 1.633223 -1.072492 2.357027 0.996909 3.724150 10.646178 0.474489 1.323926 -0.697719 0.029215 0.003183 -0.031573 0.043133 -0.003625 -0.004741 -0.004652 0.009878 0.013404 -0.010746 0.002208 0.008538 1.809894 2.137960 0.047766 -0.539535 1.335433 -0.064655 1.956287 -0.000072 47 H 13.497855 14.905097 1.735610 0.088853 1.178608 0.88141079E+01 0.88750088E+02 1.851835 1.742227 -1.003818 2.394705 0.997197 3.651203 10.389345 0.471035 1.291405 -0.706540 -0.015745 -0.042687 0.010554 0.046706 0.001554 0.005644 -0.012985 -0.015256 -0.036044 -0.019344 0.000255 0.019089 1.898308 1.927805 0.544040 -0.093474 2.233682 -0.103922 1.533439 0.000020 48 H 0.666061 3.226812 0.851969 0.127345 1.063816 0.78572906E+01 0.76276594E+02 1.677413 1.607038 -1.060381 2.379075 0.998307 3.344560 9.108853 0.511890 1.232567 -0.720436 0.012474 0.030027 -0.009424 0.033853 0.001463 0.002445 -0.011926 -0.013322 -0.022933 -0.014266 -0.002135 0.016401 1.698252 1.736011 0.429159 -0.011455 1.972755 -0.117243 1.385990 0.000231 49 H 7.409838 0.538062 12.112846 0.117368 1.167086 0.84539062E+01 0.84306700E+02 1.828233 1.694642 -1.355194 2.230276 0.994476 3.724753 10.575039 0.482138 1.273884 -0.708395 -0.011309 -0.031916 0.015224 0.037126 0.008348 -0.005037 -0.004005 -0.011567 -0.011555 -0.009788 -0.004261 0.014049 1.898938 1.455407 -0.032825 -0.068605 2.372719 -0.440959 1.868687 -0.000188 50 H 8.404756 1.478501 6.462613 0.293836 0.644653 0.40824120E+01 0.33993309E+02 1.256922 1.202326 -1.016762 2.490380 0.999971 2.532987 6.606374 0.553950 1.327880 -0.699941 -0.032024 -0.006336 0.020544 0.038571 -0.010399 -0.023275 -0.006524 -0.000919 -0.064639 -0.036231 0.010609 0.025621 1.281298 1.365906 0.041091 -0.265766 1.153390 -0.098450 1.324597 -0.000091 51 H 9.968339 6.057486 3.572569 0.115354 1.080994 0.75870956E+01 0.73982664E+02 1.763886 1.623379 -1.357823 2.227618 0.994419 3.758377 10.710926 0.482232 1.302554 -0.701235 0.007771 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-1.575227 0.226433 13.827194 -5.538503 12.742429 0.040098 237 O 8.753003 0.056146 8.473767 -0.570623 36.302323 0.53118706E+03 0.12731054E+05 8.714536 7.134045 0.407626 2.180792 0.995246 27.791378 72.942197 0.711269 0.359299 -1.138753 0.006987 0.021318 0.013387 0.026125 0.009912 -0.016936 0.005417 0.083517 0.187514 -0.074574 0.007000 0.067575 9.828721 6.620597 -0.676563 -2.998892 8.423581 0.021981 14.441984 0.030957 238 O 6.765771 1.484739 14.359954 -0.570205 38.024132 0.52425118E+03 0.12526648E+05 8.984485 7.066043 0.276746 2.145836 0.994684 27.560899 72.284703 0.717738 0.357145 -1.140188 -0.004581 0.018521 -0.025141 0.031561 0.009687 0.033275 -0.037558 -0.025665 -0.042711 -0.059353 0.012758 0.046595 10.434927 5.861993 -1.253097 0.136865 12.428655 -5.061836 13.014134 0.042024 239 O 6.383244 3.671298 14.169924 -0.572492 40.507263 0.53740910E+03 0.12939256E+05 9.340343 7.169660 0.199268 2.109867 0.997058 27.846429 73.653562 0.709216 0.358693 -1.137338 -0.020002 -0.031968 -0.026019 0.045815 0.000604 0.028222 0.030257 0.021703 -0.163561 -0.072003 0.022920 0.049083 10.914486 7.380304 -4.541613 -2.006909 16.141774 4.165228 9.221381 0.051789 240 O 10.865883 2.997551 1.422060 -0.581645 44.444743 0.58514257E+03 0.14389190E+05 9.968206 7.522701 0.127995 2.088049 0.995767 28.107601 75.094564 0.686775 0.362675 -1.134383 -0.000207 0.030860 0.024827 0.039608 -0.007241 0.034227 0.033088 0.035747 -0.161086 -0.077589 0.021894 0.055695 11.778941 8.587720 -5.558442 -2.620755 17.061493 4.209883 9.687612 0.051248 241 O 7.255325 6.782700 13.392383 -0.561603 35.255290 0.51452494E+03 0.12237176E+05 8.546689 7.010698 0.453510 2.205044 0.994983 27.429033 71.778485 0.718926 0.358218 -1.139300 -0.002418 0.028856 -0.002864 0.029098 0.011647 0.012311 0.042422 -0.007855 -0.132956 -0.064717 0.011522 0.053195 9.668758 5.911222 0.982608 -0.623730 13.965885 2.451631 9.129167 0.027876 242 O 10.689598 15.424444 2.432387 -0.562044 36.394415 0.53096851E+03 0.12717608E+05 8.732906 7.119959 0.332272 2.163534 0.993884 27.540663 72.132953 0.714253 0.358028 -1.140380 0.004452 -0.024907 0.014656 0.029240 -0.000774 0.004937 0.044456 -0.024008 -0.117411 -0.060917 0.007852 0.053065 9.902280 5.660734 -0.192157 -0.871173 14.289636 2.503192 9.756469 0.027504 243 O 11.114183 14.309330 0.581176 -0.563500 36.441281 0.52548187E+03 0.12564968E+05 8.770506 7.114124 0.364712 2.174117 0.994273 27.591845 72.420746 0.709228 0.361174 -1.136855 0.009411 -0.019140 0.014342 0.025702 0.009737 -0.015329 0.001525 0.079260 0.177043 -0.070405 0.006970 0.063435 9.967699 6.377876 0.510980 -2.853801 8.498343 0.120067 15.026879 0.031920 244 O 9.704523 12.952478 6.632056 -0.551795 39.090187 0.51987967E+03 0.12386689E+05 9.154749 7.042273 0.216551 2.138473 0.993545 27.050917 70.668005 0.718620 0.357729 -1.140599 0.008944 -0.017880 -0.017610 0.026642 -0.015448 0.040236 0.034385 -0.014144 -0.050174 -0.065575 0.024148 0.041427 10.812731 5.868458 1.575234 0.226433 13.827244 5.538530 12.742492 0.040099 245 O 6.989140 7.854146 15.280017 -0.570616 36.302196 0.53118490E+03 0.12730985E+05 8.714496 7.134014 0.407652 2.180799 0.995246 27.791388 72.942091 0.711273 0.359297 -1.138754 -0.006986 0.021319 -0.013389 0.026126 -0.009912 -0.016936 -0.005417 0.083512 0.187509 -0.074571 0.006998 0.067573 9.828674 6.620568 0.676558 -2.998877 8.423537 -0.021983 14.441917 0.030957 246 O 8.976372 9.282739 9.393830 -0.570210 38.024243 0.52425295E+03 0.12526703E+05 8.984514 7.066065 0.276733 2.145832 0.994684 27.560909 72.284815 0.717736 0.357146 -1.140187 0.004582 0.018520 0.025140 0.031559 -0.009688 0.033276 0.037558 -0.025664 -0.042714 -0.059354 0.012760 0.046595 10.434963 5.862010 1.253103 0.136865 12.428693 5.061853 13.014186 0.042025 247 O 9.358899 11.469298 9.583860 -0.572498 40.507379 0.53741087E+03 0.12939312E+05 9.340376 7.169683 0.199250 2.109862 0.997057 27.846433 73.653664 0.709213 0.358695 -1.137336 0.020004 -0.031968 0.026021 0.045817 -0.000603 0.028221 -0.030255 0.021705 -0.163561 -0.072002 0.022920 0.049081 10.914527 7.380328 4.541632 -2.006916 16.141837 -4.165245 9.221415 0.051790 248 O 9.299498 10.795551 6.495868 -0.581648 44.444886 0.58514477E+03 0.14389260E+05 9.968233 7.522719 0.127991 2.088047 0.995767 28.107643 75.094745 0.686773 0.362675 -1.134383 0.000206 0.030860 -0.024825 0.039607 0.007241 0.034228 -0.033089 0.035748 -0.161089 -0.077590 0.021895 0.055695 11.778975 8.587743 5.558461 -2.620764 17.061543 -4.209897 9.687639 0.051249 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 40.000009 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= 146529 The rms potential error without charges in kcal/mol is= 3.49257 The rms potential error with partial charges in kcal/mol is= 1.20828 The RRMSE value at monopole order= 0.34596 The rms potential error with partial charges and cloud penetration in kcal/mol is= 1.20202 The RRMSE value at monopole order with cloud penetration is= 0.34416 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.58599 The RRMSE value at dipole order= 0.16778 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.57525 The RRMSE value at dipole order with cloud penetration= 0.16471 ****************************************************** 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.