138 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 11.667100 0.000000 0.000000 }, { -2.877026 11.306810 0.000000 }, { -2.141483 -2.754623 20.694832 }] Mn 4.244801 -1.877048 16.822622 1.012957 Mn 8.443672 3.524024 14.219626 0.906922 Mn 2.403790 10.429235 3.872210 1.010893 Mn -1.795081 5.028163 6.475206 1.025992 Mn 6.455063 0.737330 15.521124 0.902601 Mn 0.193528 7.814857 5.173708 0.918418 H 6.146803 -1.253893 12.588666 0.130316 H 2.139602 -1.260821 12.547277 0.128963 H 2.133106 -1.296191 10.264637 0.110043 H 5.191368 3.147957 18.950258 0.105818 H 6.583231 7.123434 0.041390 0.120531 H 1.857303 0.933344 18.981300 0.127593 H -1.779712 1.081430 10.937219 0.124570 H 6.167781 9.308407 13.331611 0.126668 H 7.206009 7.876500 11.899528 0.120651 H 8.308781 1.527092 18.453582 0.129031 H 7.327347 5.412256 18.494971 0.127960 H 9.501505 8.181896 0.082779 0.108909 H 3.807260 1.367557 12.091990 0.105075 H 2.439255 1.792974 10.306026 0.120321 H 5.131327 5.144771 12.060948 0.126896 H 6.967977 -2.673855 20.105029 0.125045 H -1.922173 -1.097828 17.710637 0.127342 H -0.278465 -1.750896 19.142720 0.120429 H 0.501788 9.806080 8.106166 0.129156 H 4.508989 9.813008 8.147555 0.127508 H 4.515485 9.848378 10.430195 0.110421 H 1.457223 5.404230 1.744574 0.104505 H 0.065360 1.428753 20.653442 0.120675 H 4.791288 7.618843 1.713532 0.126760 H -3.238797 7.470757 9.757613 0.126037 H 0.480810 -0.756220 7.363221 0.125594 H -0.557418 0.675687 8.795304 0.119169 H -1.660190 7.025095 2.241250 0.128339 H -0.678756 3.139931 2.199861 0.126986 H -2.852914 0.370291 20.612053 0.109545 H 2.841331 7.184630 8.602842 0.104286 H 4.209336 6.759213 10.388806 0.120984 H 1.517264 3.407416 8.633884 0.126955 H 2.557640 -0.080768 0.589803 0.125246 H 8.570764 9.650015 2.984195 0.125571 H 6.927056 10.303083 1.552112 0.119752 C 4.152255 -1.317450 14.289368 0.597564 C 4.173561 -1.265732 12.793131 -0.012725 C 5.346927 -1.290786 12.116617 -0.150907 C 5.379422 -1.371149 10.704609 0.086856 C 2.945011 -1.278042 12.082885 -0.109300 C 2.943425 -1.315801 10.721165 -0.137968 C 4.132972 1.055056 17.681251 0.627047 C 3.589660 1.900165 18.803945 -0.023469 C 4.364305 2.951830 19.328766 -0.106660 C 3.912814 3.687835 20.388548 -0.150697 C 2.367437 1.624354 19.336837 -0.172425 C 1.861163 2.375134 20.426627 0.083768 C 8.644613 0.634510 13.212615 0.611284 C 9.364752 -0.295601 12.267276 -0.023864 C 9.925221 0.171111 11.121610 -0.169542 C -1.102302 -0.692742 10.200897 0.082360 C 9.428002 -1.669976 12.550381 -0.113341 C 7.167669 8.781965 11.692994 -0.148254 C 7.878533 3.475720 16.752880 0.589423 C 7.833665 3.442319 18.249117 -0.009444 C 8.147290 2.311365 18.925631 -0.155315 C 8.233184 2.299690 20.337639 0.087440 C 7.542644 4.635965 18.959363 -0.110505 C 7.578846 4.646813 20.321083 -0.140074 C 5.574537 2.909364 13.360997 0.620721 C 4.621549 3.227500 12.238303 -0.020889 C 3.793382 2.217443 11.713482 -0.107113 C 2.968771 2.473498 10.653700 -0.150610 C 4.587451 4.479993 11.705411 -0.172719 C 3.735012 4.785495 10.615621 0.084170 C 7.094635 -1.359251 17.829633 0.616711 C 8.173605 -1.827791 18.774972 -0.026069 C 7.859514 -2.486041 19.920638 -0.168289 C 8.118862 11.168586 0.146519 0.082478 C -2.145965 -1.550178 18.491867 -0.111690 C -1.165422 -1.937022 19.349254 -0.147654 C 2.496336 9.869637 6.405464 0.595507 C 2.475030 9.817919 7.901701 -0.014451 C 1.301664 9.842973 8.578215 -0.153544 C 1.269169 9.923336 9.990223 0.086618 C 3.703580 9.830229 8.611947 -0.110985 C 3.705166 9.867988 9.973667 -0.137804 C 2.515619 7.497131 3.013581 0.624535 C 3.058931 6.652022 1.890887 -0.023131 C 2.284286 5.600357 1.366066 -0.107968 C 2.735777 4.864352 0.306284 -0.150820 C 4.281154 6.927833 1.357995 -0.174872 C 4.787428 6.177053 0.268205 0.084013 C -1.996022 7.917677 7.482217 0.616852 C -2.716161 8.847788 8.427556 -0.029580 C -3.276630 8.381076 9.573222 -0.168027 C 7.750893 9.244929 10.493935 0.081552 C 0.097615 -1.084647 8.144451 -0.114431 C -0.519078 -0.229778 9.001838 -0.149863 C -1.229942 5.076467 3.941952 0.597585 C -1.185074 5.109868 2.445715 -0.017438 C -1.498699 6.240822 1.769201 -0.151298 C -1.584593 6.252497 0.357193 0.085065 C -0.894053 3.916222 1.735469 -0.112468 C -0.930255 3.905374 0.373749 -0.139396 C 1.074054 5.642823 7.333835 0.626390 C 2.027042 5.324687 8.456529 -0.024756 C 2.855209 6.334744 8.981350 -0.108212 C 3.679820 6.078689 10.041132 -0.149852 C 2.061140 4.072194 8.989421 -0.173582 C 2.913579 3.766692 10.079211 0.084131 C -0.446044 9.911438 2.865199 0.617200 C -1.525014 10.379978 1.919860 -0.028139 C -1.210923 11.038228 0.774194 -0.167801 C -1.470271 -2.616399 20.548313 0.082258 C -2.872544 10.102365 2.202965 -0.113190 C 7.814013 10.489209 1.345578 -0.149314 O 5.208779 -1.005954 14.936702 -0.574957 O 3.139224 -1.742584 14.866133 -0.523029 O 5.126291 1.474045 17.060613 -0.517528 O 3.529514 -0.025234 17.467473 -0.590476 O 7.961735 0.113294 14.105184 -0.508802 O 8.798430 1.863088 13.003805 -0.579333 O 7.837188 2.375009 16.105546 -0.566140 O 8.040732 4.562303 16.176115 -0.520456 O 5.413432 1.843399 13.981635 -0.514683 O 6.472658 3.760578 13.574775 -0.577054 O 7.431363 -0.568932 16.937064 -0.498645 O 5.941928 -1.811276 18.038443 -0.589613 O 1.439812 9.558141 5.758130 -0.573677 O 3.509367 10.294771 5.828699 -0.529847 O 1.522300 7.078142 3.634219 -0.528943 O 3.119077 8.577421 3.227359 -0.590663 O -1.313144 8.438893 6.589648 -0.511956 O -2.149839 6.689099 7.691027 -0.584840 O -1.188597 6.177178 4.589286 -0.569321 O -1.392141 3.989884 4.518717 -0.526965 O 1.235159 6.708788 6.713197 -0.519089 O 0.175933 4.791609 7.120057 -0.587978 O -0.782772 9.121119 3.757768 -0.509667 O 0.706663 10.363463 2.656389 -0.588857 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 4.244801 -1.877048 16.822622 1.012957 130.565804 0.33792065E+04 0.12368699E+06 20.140723 18.334408 0.199653 1.869697 0.999885 52.061060 148.593575 0.448587 0.373036 -1.173154 -0.058813 -0.037645 0.057123 0.090217 0.020588 -0.061225 -0.045805 0.096553 -0.065944 -0.081536 -0.022298 0.103835 21.849027 19.034097 0.188883 3.798702 19.641001 -0.070474 26.871983 5.931068 2 Mn 8.443672 3.524024 14.219626 0.906922 142.981948 0.38022334E+04 0.14358318E+06 21.540962 19.587492 0.068206 1.816404 0.999941 54.051964 157.588478 0.428638 0.378399 -1.166959 0.016061 0.068185 -0.057298 0.090500 -0.004456 -0.030520 -0.064149 -0.125298 -0.042061 -0.081705 -0.023428 0.105133 23.383198 20.821101 0.386905 -1.108556 20.516066 3.918566 28.812427 5.258371 3 Mn 2.403790 10.429235 3.872210 1.010893 133.058009 0.34582731E+04 0.12738774E+06 20.447539 18.594624 0.163712 1.856156 0.999907 52.363326 150.211652 0.443497 0.374927 -1.171003 0.057245 0.029353 -0.057653 0.086386 0.017005 -0.057730 -0.038271 0.091438 -0.014058 -0.070013 -0.024297 0.094310 22.198622 19.331506 0.187583 3.907717 19.924536 -0.065236 27.339825 5.866425 4 Mn -1.795081 5.028163 6.475206 1.025992 132.692665 0.34444715E+04 0.12665890E+06 20.298267 18.457883 0.209693 1.868378 0.999881 52.685023 150.638933 0.449077 0.370913 -1.175027 -0.019682 -0.068364 0.061168 0.093822 -0.003719 -0.035375 -0.056595 -0.117313 -0.053472 -0.081720 -0.015162 0.096882 22.039360 19.648673 0.295281 -1.025289 19.314215 3.745365 27.155193 5.988804 5 Mn 6.455063 0.737330 15.521124 0.902601 162.237520 0.33435683E+04 0.12328881E+06 24.588699 19.453558 0.203346 1.829709 0.999796 57.430075 170.002367 0.391357 0.424443 -1.124560 0.021512 -0.011260 -0.002211 0.024381 -0.112577 -0.028455 -0.028858 -0.107156 -0.265408 -0.124287 -0.044961 0.169248 30.912535 25.134075 0.459982 -1.272858 25.347759 -1.581825 42.255771 1.353626 6 Mn 0.193528 7.814857 5.173708 0.918418 156.574714 0.31976523E+04 0.11701355E+06 24.454065 19.349883 0.151097 1.817464 0.999888 56.178749 167.591218 0.381193 0.439093 -1.111123 -0.018932 0.014332 -0.002222 0.023849 -0.030919 0.116603 0.096622 0.124709 -0.091038 -0.178988 0.022866 0.156121 30.747541 25.004470 0.441123 -1.236477 25.212290 -1.545635 42.025863 0.015924 7 H 6.146803 -1.253893 12.588666 0.130316 1.042666 0.75930063E+01 0.73992944E+02 1.725446 1.630599 -1.257748 2.291799 0.994690 3.587332 10.192378 0.478650 1.313142 -0.700402 0.029698 0.002292 0.019772 0.035751 -0.002704 0.001733 -0.004413 0.010080 0.003968 -0.008069 0.001266 0.006804 1.773860 2.130796 0.047591 0.350685 1.377118 0.106198 1.813665 0.016069 8 H 2.139602 -1.260821 12.547277 0.128963 1.003860 0.70772206E+01 0.66430844E+02 1.574422 1.493816 -0.752856 2.531171 0.999844 3.108448 8.123018 0.551869 1.182396 -0.733443 -0.036732 0.000672 0.018493 0.041130 -0.002000 -0.004242 0.003094 0.027953 -0.001548 -0.014446 -0.001178 0.015624 1.606682 1.983891 0.017136 -0.299150 1.251473 0.001269 1.584681 0.026652 9 H 2.133106 -1.296191 10.264637 0.110043 1.027696 0.72084567E+01 0.69352477E+02 1.698751 1.577638 -1.315481 2.245668 0.993609 3.720714 10.510726 0.491680 1.294802 -0.702730 -0.028525 0.000605 -0.013390 0.031517 -0.002053 -0.004352 0.001266 0.021761 0.023851 -0.015081 0.003071 0.012010 1.769016 2.328791 0.030669 0.426446 1.333124 0.054507 1.645131 0.017160 10 H 5.191368 3.147957 18.950258 0.105818 1.147212 0.82403200E+01 0.81475116E+02 1.781140 1.650773 -1.378824 2.206543 0.994195 3.784312 10.622369 0.499532 1.240115 -0.714723 0.028423 0.008483 -0.015814 0.033614 0.004367 -0.003501 -0.000400 -0.000810 -0.001236 -0.005426 -0.000401 0.005827 1.861487 2.501435 0.197018 -0.420586 1.456535 0.042019 1.626490 0.013276 11 H 6.583231 7.123434 0.041390 0.120531 0.977991 0.68763041E+01 0.64432940E+02 1.568258 1.486463 -0.809712 2.495236 0.999498 3.263868 8.675207 0.542461 1.204993 -0.726002 0.019718 0.025674 0.013279 0.034991 0.006666 -0.003698 0.009291 -0.001930 0.004457 -0.013255 0.002724 0.010532 1.600924 1.738161 0.373556 0.094003 1.701618 0.244156 1.362994 0.025381 12 H 1.857303 0.933344 18.981300 0.127593 1.010150 0.71984923E+01 0.67649925E+02 1.553156 1.483735 -0.917938 2.449785 0.998963 3.158259 8.176166 0.568300 1.146839 -0.741323 -0.021139 -0.025528 -0.015221 0.036472 0.011249 0.001899 0.004338 0.007615 -0.007618 -0.011327 -0.002826 0.014153 1.571401 1.628317 0.279315 0.014497 1.655695 0.263383 1.430189 0.025273 13 H -1.779712 1.081430 10.937219 0.124570 1.048993 0.76284181E+01 0.72668816E+02 1.593645 1.529465 -0.934373 2.441717 0.998893 3.159497 8.209623 0.559135 1.149941 -0.741523 -0.001214 0.036716 -0.007093 0.037414 0.000717 -0.003465 -0.008880 -0.016231 -0.009481 -0.010018 -0.004450 0.014468 1.611644 1.398102 -0.049283 -0.117952 2.013340 -0.042559 1.423489 0.023182 14 H 6.167781 9.308407 13.331611 0.126668 0.978345 0.66889355E+01 0.61232360E+02 1.479075 1.398001 -0.769430 2.519155 0.999861 2.979854 7.419761 0.610650 1.095695 -0.755773 -0.015101 -0.017954 0.035443 0.042504 0.004610 -0.008178 -0.010648 -0.017403 0.016892 -0.014799 -0.004295 0.019094 1.520024 1.398992 0.040363 -0.300784 1.346335 -0.136396 1.814745 0.022985 15 H 7.206009 7.876500 11.899528 0.120651 0.938956 0.63666163E+01 0.57561567E+02 1.437892 1.362579 -0.712262 2.545087 0.999869 2.951092 7.300517 0.619492 1.093569 -0.756206 0.000608 -0.035469 0.011022 0.037147 -0.001597 -0.011045 -0.003736 -0.021353 0.007724 -0.018285 0.006555 0.011730 1.467328 1.240318 -0.007313 -0.042795 1.899635 -0.139133 1.262032 0.026112 16 H 8.308781 1.527092 18.453582 0.129031 1.046851 0.76336828E+01 0.74499525E+02 1.730885 1.635620 -1.260391 2.289739 0.994663 3.599066 10.238119 0.477557 1.314201 -0.700159 0.005260 -0.029046 -0.019688 0.035482 -0.004714 -0.004693 0.000662 -0.006520 0.003162 -0.008005 0.001160 0.006846 1.779516 1.404333 -0.138880 0.016776 2.114547 0.367040 1.819669 0.015590 17 H 7.327347 5.412256 18.494971 0.127960 1.015422 0.71845022E+01 0.67729765E+02 1.589620 1.507540 -0.769305 2.522400 0.999837 3.132624 8.218862 0.547711 1.186239 -0.732439 -0.009545 0.035046 -0.018452 0.040740 -0.008386 0.004091 -0.003227 -0.022625 -0.002332 -0.014333 -0.001309 0.015642 1.622496 1.298833 -0.162302 0.076029 1.968194 -0.293349 1.600462 0.025112 18 H 9.501505 8.181896 0.082779 0.108909 1.031455 0.72424311E+01 0.69770934E+02 1.703642 1.581909 -1.318827 2.243417 0.993507 3.732315 10.555184 0.490689 1.295716 -0.702509 -0.007496 0.027413 0.013353 0.031400 -0.007011 0.002335 -0.003847 -0.017362 0.024039 -0.015203 0.003177 0.012026 1.774315 1.382570 -0.211725 -0.052497 2.290040 0.428630 1.650334 0.016527 19 H 3.807260 1.367557 12.091990 0.105075 1.146859 0.82365235E+01 0.81411209E+02 1.779417 1.649415 -1.373651 2.208549 0.994284 3.780932 10.603934 0.500286 1.238646 -0.715084 -0.001311 -0.029406 0.015843 0.033428 0.004031 0.000276 -0.003502 -0.003120 -0.001375 -0.005289 -0.000549 0.005838 1.859429 1.424707 -0.076335 0.144077 2.528721 -0.396237 1.624858 0.014565 20 H 2.439255 1.792974 10.306026 0.120321 0.976413 0.68603778E+01 0.64233715E+02 1.565477 1.483883 -0.803923 2.497902 0.999531 3.258721 8.652552 0.543511 1.203601 -0.726356 -0.020192 -0.025436 -0.013127 0.035029 0.006414 0.009872 -0.001252 -0.004682 0.004306 -0.013256 0.002703 0.010552 1.598051 1.522869 0.318812 0.213000 1.910460 0.151232 1.360825 0.025926 21 H 5.131327 5.144771 12.060948 0.126896 1.017189 0.72636691E+01 0.68430153E+02 1.561390 1.491246 -0.936900 2.440549 0.998819 3.171494 8.225893 0.566292 1.148085 -0.740973 0.019576 0.026731 0.015039 0.036386 0.008022 0.003323 0.003003 -0.017791 -0.007995 -0.011168 -0.003095 0.014263 1.579871 1.528455 0.253750 0.253814 1.773536 0.079410 1.437623 0.023181 22 H 6.967977 -2.673855 20.105029 0.125045 1.040289 0.75454606E+01 0.71660153E+02 1.583046 1.519729 -0.916183 2.450726 0.999027 3.143919 8.148481 0.561871 1.147830 -0.742093 -0.036010 -0.007756 0.007210 0.037535 0.004337 -0.007423 -0.005610 0.014093 -0.009680 -0.010195 -0.004116 0.014311 1.600753 1.985003 0.102908 -0.012408 1.403093 -0.123316 1.414163 0.024880 23 H -1.922173 -1.097828 17.710637 0.127342 0.973662 0.66486564E+01 0.60776565E+02 1.475269 1.394541 -0.754188 2.527184 0.999871 2.970748 7.393688 0.610863 1.096883 -0.755509 0.013735 0.019353 -0.035625 0.042806 0.008101 -0.008297 -0.010644 0.010742 0.017179 -0.014790 -0.004316 0.019106 1.516026 1.326689 0.022829 -0.057874 1.411618 -0.324047 1.809772 0.023281 24 H -0.278465 -1.750896 19.142720 0.120429 0.939182 0.63682922E+01 0.57575054E+02 1.437694 1.362476 -0.708475 2.546826 0.999873 2.949631 7.294540 0.619767 1.093115 -0.756356 0.034512 0.008265 -0.010936 0.037134 0.003762 -0.000946 -0.011617 0.020258 0.007721 -0.018276 0.006478 0.011798 1.467022 1.862510 0.151149 -0.124333 1.276757 -0.075785 1.261798 0.027731 25 H 0.501788 9.806080 8.106166 0.129156 1.042207 0.75911096E+01 0.73980017E+02 1.726068 1.631335 -1.253652 2.293202 0.994774 3.590154 10.205363 0.478063 1.314656 -0.700104 -0.029757 -0.002285 -0.019588 0.035699 -0.002697 0.001843 -0.004077 0.010298 0.003001 -0.007816 0.000953 0.006864 1.774408 2.131482 0.047529 0.350152 1.377756 0.106204 1.813988 0.017737 26 H 4.508989 9.813008 8.147555 0.127508 1.010927 0.71454760E+01 0.67274474E+02 1.585722 1.504126 -0.754367 2.529816 0.999842 3.125962 8.197766 0.547922 1.187322 -0.732225 0.036415 -0.000822 -0.018522 0.040863 -0.002072 -0.004145 0.003172 0.027867 -0.001196 -0.014495 -0.001012 0.015507 1.618379 1.999470 0.017335 -0.301684 1.259317 0.001305 1.596352 0.025814 27 H 4.515485 9.848378 10.430195 0.110421 1.030094 0.72289039E+01 0.69598290E+02 1.701030 1.579525 -1.320448 2.242961 0.993527 3.726168 10.529760 0.491551 1.294231 -0.702809 0.028493 -0.000502 0.013304 0.031450 -0.002094 -0.004369 0.001369 0.021686 0.023741 -0.015041 0.003023 0.012017 1.771562 2.332192 0.030823 0.427883 1.334597 0.054664 1.647898 0.016541 28 H 1.457223 5.404230 1.744574 0.104505 1.147770 0.82468868E+01 0.81562429E+02 1.782428 1.652062 -1.377996 2.206750 0.994191 3.787304 10.634843 0.499013 1.241063 -0.714533 -0.028429 -0.008320 0.015658 0.033505 0.004406 -0.003400 -0.000515 -0.000747 -0.001524 -0.005307 -0.000580 0.005887 1.862743 2.503025 0.197308 -0.420555 1.457727 0.042132 1.627476 0.014958 29 H 0.065360 1.428753 20.653442 0.120675 0.979270 0.68866520E+01 0.64550680E+02 1.569144 1.487162 -0.809335 2.495086 0.999498 3.265765 8.680115 0.542593 1.204313 -0.726144 -0.019825 -0.025517 -0.013282 0.034937 0.006703 -0.003757 0.009325 -0.001877 0.004504 -0.013344 0.002795 0.010549 1.601892 1.739034 0.374025 0.094252 1.702930 0.244523 1.363714 0.025613 30 H 4.791288 7.618843 1.713532 0.126760 1.016629 0.72589000E+01 0.68373571E+02 1.560651 1.490598 -0.930297 2.443151 0.998858 3.172200 8.226856 0.566509 1.147840 -0.741017 0.020922 0.025415 0.014997 0.036174 0.011255 0.001875 0.004150 0.007944 -0.007583 -0.011322 -0.002815 0.014137 1.579112 1.636689 0.281092 0.014196 1.663704 0.265278 1.436943 0.024779 31 H -3.238797 7.470757 9.757613 0.126037 1.038300 0.75269148E+01 0.71437118E+02 1.580416 1.517324 -0.914328 2.451559 0.999035 3.142007 8.139760 0.562637 1.147020 -0.742255 0.001545 -0.036721 0.007461 0.037503 0.000226 -0.003522 -0.008662 -0.016527 -0.009333 -0.010208 -0.004108 0.014316 1.598072 1.387189 -0.048544 -0.116157 1.994908 -0.042356 1.412117 0.024494 32 H 0.480810 -0.756220 7.363221 0.125594 0.975791 0.66677762E+01 0.60994823E+02 1.477309 1.396496 -0.757402 2.524713 0.999884 2.976470 7.410455 0.610471 1.096805 -0.755526 0.015132 0.017939 -0.035468 0.042529 0.004569 -0.008015 -0.010649 -0.017343 0.017234 -0.014697 -0.004334 0.019030 1.518101 1.397458 0.040239 -0.300218 1.344746 -0.135989 1.812098 0.025339 33 H -0.557418 0.675687 8.795304 0.119169 0.943244 0.64037779E+01 0.57985896E+02 1.442753 1.366977 -0.709763 2.545333 0.999872 2.958480 7.326044 0.618162 1.094253 -0.756035 -0.000362 0.035234 -0.010618 0.036801 -0.001462 -0.011155 -0.003557 -0.021445 0.008150 -0.018388 0.006717 0.011671 1.472366 1.244213 -0.007364 -0.043134 1.906829 -0.139774 1.266056 0.027068 34 H -1.660190 7.025095 2.241250 0.128339 1.042382 0.75919052E+01 0.73985459E+02 1.726001 1.631245 -1.251508 2.294004 0.994776 3.589958 10.202732 0.478180 1.314373 -0.700182 -0.005021 0.029463 0.019595 0.035739 -0.004865 -0.004408 0.000784 -0.006493 0.003643 -0.007905 0.001039 0.006867 1.774351 1.400789 -0.138340 0.016559 2.108170 0.365629 1.814094 0.017343 35 H -0.678756 3.139931 2.199861 0.126986 1.012271 0.71565656E+01 0.67394422E+02 1.585804 1.504203 -0.762018 2.525502 0.999848 3.129337 8.203353 0.548589 1.185603 -0.732606 0.009740 -0.034995 0.018479 0.040755 -0.008491 0.004026 -0.003263 -0.022614 -0.000586 -0.014607 -0.000870 0.015477 1.618522 1.296194 -0.161609 0.075651 1.962756 -0.292041 1.596618 0.025691 36 H -2.852914 0.370291 20.612053 0.109545 1.032326 0.72485865E+01 0.69833408E+02 1.703210 1.581464 -1.320560 2.242401 0.993501 3.731541 10.547483 0.491360 1.293888 -0.702874 0.007540 -0.027266 -0.013327 0.031272 -0.006986 0.002406 -0.003869 -0.017121 0.023859 -0.015068 0.003062 0.012006 1.773882 1.382223 -0.211797 -0.052499 2.289609 0.428472 1.649813 0.016642 37 H 2.841331 7.184630 8.602842 0.104286 1.147172 0.82392177E+01 0.81444496E+02 1.779771 1.649707 -1.375167 2.207792 0.994253 3.782888 10.609852 0.500232 1.238680 -0.715079 0.001218 0.029568 -0.015717 0.033508 0.004078 0.000314 -0.003483 -0.003503 -0.001320 -0.005356 -0.000570 0.005927 1.859841 1.424924 -0.076300 0.144129 2.529474 -0.396585 1.625126 0.015141 38 H 4.209336 6.759213 10.388806 0.120984 0.977554 0.68702563E+01 0.64348317E+02 1.566350 1.484648 -0.807317 2.496285 0.999514 3.260500 8.658309 0.543546 1.203111 -0.726442 0.020026 0.025395 0.013329 0.034980 0.006337 0.009903 -0.001299 -0.004645 0.004645 -0.013256 0.002714 0.010542 1.598947 1.523618 0.319163 0.213209 1.911769 0.151306 1.361456 0.025789 39 H 1.517264 3.407416 8.633884 0.126955 1.012157 0.72157245E+01 0.67846345E+02 1.554445 1.484872 -0.919231 2.448600 0.998939 3.162293 8.186297 0.568500 1.145854 -0.741548 -0.019618 -0.026604 -0.014872 0.036246 0.007986 0.003772 0.002784 -0.017444 -0.007506 -0.011341 -0.002699 0.014040 1.572758 1.521827 0.252275 0.252085 1.765105 0.079119 1.431342 0.025448 40 H 2.557640 -0.080768 0.589803 0.125246 1.045983 0.75996670E+01 0.72319008E+02 1.589855 1.525969 -0.921512 2.447713 0.998979 3.154260 8.188900 0.560170 1.149022 -0.741749 0.035912 0.007508 -0.007383 0.037424 0.004230 -0.007612 -0.005680 0.014129 -0.009258 -0.010290 -0.004115 0.014405 1.607713 1.994381 0.103543 -0.012374 1.408756 -0.124245 1.420002 0.024696 41 H 8.570764 9.650015 2.984195 0.125571 0.974681 0.66584871E+01 0.60891832E+02 1.476711 1.395970 -0.752287 2.527565 0.999873 2.974058 7.404629 0.610260 1.097509 -0.755365 -0.013682 -0.019251 0.035527 0.042661 0.008158 -0.008321 -0.010479 0.010693 0.017398 -0.014708 -0.004358 0.019066 1.517413 1.328197 0.022835 -0.057882 1.412865 -0.324218 1.811178 0.024455 42 H 6.927056 10.303083 1.552112 0.119752 0.942934 0.64013596E+01 0.57964206E+02 1.443062 1.367200 -0.710735 2.545184 0.999871 2.957755 7.326607 0.617725 1.095023 -0.755828 -0.034267 -0.008422 0.010816 0.036907 0.003847 -0.000781 -0.011697 0.020185 0.008113 -0.018368 0.006627 0.011741 1.472723 1.870793 0.152046 -0.124957 1.281229 -0.076249 1.266147 0.026807 43 C 4.152255 -1.317450 14.289368 0.597564 24.458927 0.25395350E+03 0.52516596E+04 7.717760 5.607329 0.020854 2.066422 0.999612 21.952599 60.386577 0.637932 0.464290 -1.029312 -0.000782 0.015277 0.058831 0.060787 -0.060420 -0.001344 0.024238 -0.079595 -0.288721 -0.099839 -0.022844 0.122683 9.393031 7.957978 1.676188 0.720580 4.984435 0.259883 15.236681 0.029274 44 C 4.173561 -1.265732 12.793131 -0.012725 36.087964 0.42252808E+03 0.97648381E+04 9.382311 6.775219 0.068073 2.032673 0.999294 26.655831 73.533983 0.650540 0.407401 -1.080804 -0.010397 0.006596 -0.044157 0.045842 0.008442 0.006174 0.002638 0.004061 -0.037043 -0.014065 -0.002264 0.016329 11.527080 10.620157 -0.003012 0.440123 5.190872 0.721197 18.770210 0.015761 45 C 5.346927 -1.290786 12.116617 -0.150907 34.525504 0.44305005E+03 0.10497625E+05 9.301858 7.101017 0.030044 1.983773 0.999454 29.777400 86.805816 0.605687 0.426795 -1.054431 -0.007780 0.007433 -0.010569 0.015082 0.000634 0.023673 -0.009540 -0.044232 -0.105924 -0.048992 0.007890 0.041102 10.813571 10.401090 -0.359906 -1.752032 5.449163 1.973085 16.590460 0.039874 46 C 5.379422 -1.371149 10.704609 0.086856 33.141732 0.40238573E+03 0.92311684E+04 8.995479 6.721127 0.034340 2.029146 0.999295 26.045990 72.731808 0.634190 0.420991 -1.066784 0.014412 0.002778 0.010360 0.017965 0.004731 -0.012618 0.001268 0.013478 0.061551 -0.019278 -0.006657 0.025936 10.573711 11.070422 -0.757543 -1.830375 5.141940 1.958293 15.508771 0.021907 47 C 2.945011 -1.278042 12.082885 -0.109300 30.985420 0.40760033E+03 0.94117930E+04 8.523893 6.723380 0.305087 2.076561 0.999725 28.506040 80.721541 0.637817 0.415884 -1.066537 0.024280 -0.000055 -0.000679 0.024289 -0.003982 -0.013397 0.001731 0.002084 -0.077419 -0.029906 0.009649 0.020256 9.546273 10.380497 0.246916 1.379536 4.857346 0.677524 13.400977 0.040994 48 C 2.943425 -1.315801 10.721165 -0.137968 33.301303 0.43562808E+03 0.10254666E+05 8.995295 6.987223 0.161859 2.026621 0.999393 29.382314 84.736536 0.619121 0.420266 -1.060939 0.017251 -0.002100 0.009310 0.019715 -0.000225 0.010092 0.005198 -0.011386 -0.023255 -0.016036 0.004339 0.011697 10.142790 11.857950 -0.363884 -0.786199 5.165482 1.273459 13.404936 0.038066 49 C 4.132972 1.055056 17.681251 0.627047 22.906480 0.24065178E+03 0.49116952E+04 7.384477 5.466460 0.026002 2.073547 0.999347 21.534673 58.912050 0.644480 0.465645 -1.028228 0.012231 -0.042046 -0.057545 0.072311 -0.024507 0.077796 -0.051500 0.050635 0.030095 -0.077155 -0.035967 0.113122 8.884987 8.525609 -0.020525 -3.947703 8.328545 3.145225 9.800807 0.036681 50 C 3.589660 1.900165 18.803945 -0.023469 37.277459 0.41545166E+03 0.95370564E+04 9.494674 6.646863 0.128070 2.043685 0.999200 26.653398 72.687011 0.669065 0.398790 -1.089303 -0.009316 0.035332 0.035486 0.050935 0.008331 0.005475 -0.008628 -0.011585 -0.004629 -0.015441 0.002213 0.013228 12.109665 13.349683 -0.592120 -5.647773 9.817062 5.360248 13.162250 0.027723 51 C 4.364305 2.951830 19.328766 -0.106660 33.120420 0.43101741E+03 0.10131537E+05 9.004043 6.977043 -0.092290 1.939259 0.999594 29.542814 85.478238 0.615243 0.423525 -1.057601 -0.028070 -0.012739 0.000125 0.030826 -0.001395 0.000166 -0.029278 0.003371 0.000669 -0.030107 0.001555 0.028552 10.280940 11.624460 0.695459 -3.084650 8.924156 4.122384 10.294203 0.040795 52 C 3.912814 3.687835 20.388548 -0.150697 34.374157 0.41992150E+03 0.97464494E+04 9.053602 6.743565 0.292315 2.060844 0.999764 29.018224 81.771188 0.649809 0.406109 -1.075354 -0.010410 -0.011184 -0.001987 0.015408 0.012173 0.015982 0.007111 -0.031039 0.000842 -0.026702 0.000689 0.026013 10.801436 14.095359 0.310164 -4.890666 8.018982 3.176144 10.289966 0.041237 53 C 2.367437 1.624354 19.336837 -0.172425 36.780059 0.42879917E+03 0.10013101E+05 9.517663 6.852229 0.158990 2.011255 0.999475 29.551069 83.755373 0.638779 0.410621 -1.071487 0.000522 0.012847 0.006582 0.014444 0.013925 0.034845 -0.011742 -0.016302 -0.026264 -0.046723 0.017650 0.029073 11.811706 14.640842 -0.932695 -6.684335 8.331770 3.977984 12.462507 0.047046 54 C 1.861163 2.375134 20.426627 0.083768 34.967656 0.38753147E+03 0.87712840E+04 9.228928 6.515596 -0.021771 2.007275 0.999087 25.734550 70.433033 0.658745 0.410802 -1.077732 -0.006543 -0.008844 -0.006360 0.012707 -0.004218 -0.019170 0.010045 0.019290 0.013836 -0.018235 -0.009477 0.027713 11.612733 14.945379 -0.321107 -6.363262 8.149978 3.737206 11.742842 0.022056 55 C 8.644613 0.634510 13.212615 0.611284 23.623686 0.24215368E+03 0.49547139E+04 7.565449 5.492128 0.089989 2.093421 0.999541 21.700759 59.624062 0.640851 0.467112 -1.026451 -0.032315 0.054433 0.034512 0.072100 -0.005199 0.079389 -0.023648 0.081447 0.035379 -0.067898 -0.038121 0.106018 9.362504 7.994189 -1.534919 -4.605970 9.853956 2.448560 10.239368 0.017103 56 C 9.364752 -0.295601 12.267276 -0.023864 37.371937 0.42431200E+03 0.98034786E+04 9.575456 6.754498 0.093117 2.031582 0.999352 26.867257 73.789304 0.657475 0.403211 -1.085030 0.025743 -0.036239 -0.020270 0.048855 0.005904 0.006822 -0.009569 -0.008659 -0.026996 -0.017432 0.003765 0.013667 12.422391 10.518729 -3.460145 -6.759049 12.284474 3.917723 14.463971 0.017191 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0.698812 0.358380 -1.138024 0.013377 0.006304 -0.056157 0.058072 -0.025148 0.009186 0.039674 0.001790 -0.140541 -0.068780 0.014652 0.054128 10.696376 6.380800 1.604148 0.816922 11.885867 4.695784 13.822462 0.073398 134 O -1.392141 3.989884 4.518717 -0.526965 24.528234 0.35578752E+03 0.76804850E+04 6.426628 5.607267 1.005154 2.385845 0.999672 25.824761 63.412351 0.856180 0.331393 -1.167111 0.042663 -0.007046 -0.033421 0.054651 -0.007034 0.000229 -0.050431 0.030451 -0.095536 -0.068722 0.027791 0.040932 6.889127 4.271137 0.733776 -0.416974 8.308048 -1.775929 8.088195 0.054394 135 O 1.235159 6.708788 6.713197 -0.519089 34.189050 0.49065293E+03 0.11508536E+05 8.305666 6.802203 0.482124 2.217106 0.997935 26.752635 69.070141 0.738422 0.353636 -1.145268 0.003526 -0.022908 0.005157 0.023745 -0.021576 -0.059696 -0.002966 -0.065224 0.018023 -0.081406 0.028118 0.053288 9.669977 6.105375 -0.819244 1.711361 11.598303 -5.220118 11.306254 0.042817 136 O 0.175933 4.791609 7.120057 -0.587978 29.896286 0.45250941E+03 0.10374052E+05 7.380987 6.377476 0.587081 2.231773 0.999104 27.146348 68.699710 0.792655 0.337055 -1.162142 0.060926 0.016569 -0.013228 0.064510 0.015374 -0.020030 0.047536 0.030494 -0.076221 -0.069414 0.034331 0.035083 7.949577 10.098209 1.792423 3.101751 6.958986 0.292998 6.791535 0.120763 137 O -0.782772 9.121119 3.757768 -0.509667 36.168574 0.48817985E+03 0.11432686E+05 8.644791 6.786616 0.394746 2.195144 0.997632 26.514454 68.335710 0.739230 0.353800 -1.145474 0.009083 0.018159 0.000751 0.020318 -0.000613 -0.038839 0.012107 -0.112601 0.075806 -0.082981 0.029672 0.053309 10.441918 6.838194 -0.912376 1.680973 10.346521 -5.799057 14.141038 0.030546 138 O 0.706663 10.363463 2.656389 -0.588857 30.976577 0.46421855E+03 0.10719051E+05 7.610799 6.494934 0.585704 2.235614 0.998748 27.164052 69.167649 0.778420 0.340768 -1.158058 -0.044860 -0.042551 -0.013284 0.063242 0.013031 -0.018535 0.038394 0.046740 -0.056036 -0.060238 0.021528 0.038710 8.326483 12.570996 0.805013 2.292357 5.840778 -0.647356 6.567674 0.089391 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 29.186632 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= 179785 The rms potential error without charges in kcal/mol is= 5.98852 The rms potential error with partial charges in kcal/mol is= 2.16927 The RRMSE value at monopole order= 0.36224 The rms potential error with partial charges and cloud penetration in kcal/mol is= 2.16261 The RRMSE value at monopole order with cloud penetration is= 0.36113 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 1.72459 The RRMSE value at dipole order= 0.28798 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 1.71293 The RRMSE value at dipole order with cloud penetration= 0.28604 ****************************************************** 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.