278 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 12.781000 0.000000 0.000000 }, { -5.802109 12.926566 0.000000 }, { 0.000000 0.000000 21.586000 }] Mn 4.240084 10.338409 11.076424 0.864648 Mn 9.129307 2.588157 0.283424 0.865296 Mn 2.738807 2.588157 10.509576 0.864735 Mn -2.150416 10.338409 21.302576 0.865330 Mn 0.000000 0.000000 10.793000 1.056786 Mn 6.390500 0.000000 0.000000 1.056933 H 1.480470 11.451645 9.439558 0.093476 H 1.729746 8.504388 6.825493 0.124702 H 3.524766 8.278173 8.466029 0.121685 H -0.711459 11.676567 8.815722 0.121349 H -2.398728 12.781788 7.708361 0.118411 H -1.324759 10.992752 4.291297 0.115895 H 0.456222 9.994821 5.366280 0.123675 H 1.471243 0.059462 6.829810 0.122046 H -0.222603 1.244828 5.828220 0.123554 H 1.702900 1.021199 2.314019 0.124658 H -2.415486 12.736545 3.324244 0.120793 H -1.201062 3.236812 4.830947 0.118383 H 9.820910 3.818508 3.244376 0.119059 H 12.154745 1.235780 1.476482 0.095574 H 6.130331 7.846426 8.168142 0.120915 H 7.281418 6.403821 6.760735 0.119835 H -2.350308 8.889599 6.808224 0.113364 H -3.530556 10.337375 8.194046 0.112294 H 9.127133 4.020162 6.814700 0.117985 H 10.315800 2.462511 8.064530 0.115240 H 0.855638 4.660027 7.682457 0.121491 H -0.335333 6.251287 6.480117 0.117706 H 11.888921 1.474921 20.232558 0.093467 H -1.141355 4.422178 17.618493 0.124728 H 9.844625 4.648393 19.259029 0.121683 H 1.299850 1.249999 19.608722 0.121321 H 2.987119 0.144778 18.501361 0.118391 H 1.913150 1.933814 15.084297 0.115935 H 0.132169 2.931745 16.159280 0.123694 H -0.882852 12.867104 17.622810 0.122007 H 0.810994 11.681738 16.621220 0.123535 H -1.114509 11.905367 13.107019 0.124690 H 3.003877 0.190021 14.117244 0.120814 H 1.789453 9.689754 15.623947 0.118351 H 3.548481 9.108058 14.037376 0.119050 H 1.214646 11.690786 12.269482 0.095586 H 7.239060 5.080140 18.961142 0.120910 H 6.087973 6.522745 17.553735 0.119848 H 2.938699 4.036967 17.601224 0.113373 H 4.118947 2.589191 18.987046 0.112291 H 4.242258 8.906404 17.607700 0.118000 H 3.053591 10.464055 18.857530 0.115240 H -0.267247 8.266539 18.475457 0.121495 H 0.923724 6.675279 17.273117 0.117726 H 5.498421 1.474921 12.146442 0.093473 H 5.249145 4.422178 14.760507 0.124699 H 3.454125 4.648393 13.119971 0.121680 H 7.690350 1.249999 12.770278 0.121349 H 9.377619 0.144778 13.877639 0.118411 H 8.303650 1.933814 17.294703 0.115896 H 6.522669 2.931745 16.219720 0.123675 H 5.507648 12.867104 14.756190 0.122046 H 7.201494 11.681738 15.757780 0.123554 H 5.275991 11.905367 19.271981 0.124658 H 9.394377 0.190021 18.261756 0.120794 H 8.179953 9.689754 16.755053 0.118383 H -2.842019 9.108058 18.341624 0.119058 H -5.175854 11.690786 20.109518 0.095575 H 0.848560 5.080140 13.417858 0.120913 H -0.302527 6.522745 14.825265 0.119834 H 9.329199 4.036967 14.777776 0.113363 H 10.509447 2.589191 13.391954 0.112294 H -2.148242 8.906404 14.771300 0.117986 H -3.336909 10.464055 13.521470 0.115241 H 6.123253 8.266539 13.903543 0.121494 H 7.314224 6.675279 15.105883 0.117708 H -4.910030 11.451645 1.353442 0.093468 H 8.120246 8.504388 3.967507 0.124729 H -2.865734 8.278173 2.326971 0.121683 H 5.679041 11.676567 1.977278 0.121320 H 3.991772 12.781788 3.084639 0.118392 H 5.065741 10.992752 6.501703 0.115935 H 6.846722 9.994821 5.426720 0.123693 H 7.861743 0.059462 3.963190 0.122007 H 6.167897 1.244828 4.964780 0.123534 H 8.093400 1.021199 8.478981 0.124690 H 3.975014 12.736545 7.468756 0.120814 H 5.189438 3.236812 5.962053 0.118349 H 3.430410 3.818508 7.548624 0.119046 H 5.764245 1.235780 9.316518 0.095583 H -0.260169 7.846426 2.624858 0.120910 H 0.890918 6.403821 4.032265 0.119850 H 4.040192 8.889599 3.984776 0.113373 H 2.859944 10.337375 2.598954 0.112292 H 2.736633 4.020162 3.978300 0.118001 H 3.925300 2.462511 2.728470 0.115239 H 7.246138 4.660027 3.110543 0.121496 H 6.055167 6.251287 4.312883 0.117725 C 1.772250 10.687685 8.997045 0.100211 C 1.893553 9.070571 7.545386 -0.108112 C 2.883082 8.950354 8.458042 -0.041118 C 0.070795 10.765244 7.191376 0.169398 C -0.810863 11.570569 7.896375 -0.184514 C -1.837969 12.213020 7.233469 -0.117995 C -2.052099 12.029462 5.870529 0.059949 C -1.184188 11.160797 5.194239 -0.110002 C -0.121858 10.548078 5.838581 -0.166941 C -3.167118 12.748179 5.196614 0.059813 C 1.526199 0.255946 5.921472 -0.107369 C 0.511216 0.968200 5.326561 -0.167324 C 0.586451 1.273267 3.970313 0.167688 C 1.658523 0.832471 3.224301 -0.185348 C 2.669201 0.109876 3.834753 -0.121167 C -1.295485 2.903307 3.966859 -0.107296 C 10.517828 3.222593 3.085071 -0.037297 C 11.788493 1.809719 2.111543 0.105332 C 6.827194 10.183549 9.223914 0.614973 C 7.581370 9.240814 8.316654 -0.012712 C 6.991893 8.059714 7.889467 -0.084102 C 7.679012 7.192341 7.051283 -0.107793 C 8.959856 7.519383 6.656907 -0.080700 C -3.216630 8.684067 7.076323 -0.107965 C -3.926409 9.544976 7.909974 -0.093972 C -2.098389 5.284380 6.543796 -0.074868 C 10.029781 4.153306 6.999692 -0.104600 C 10.747071 3.218715 7.738797 -0.100003 C -0.686823 3.400980 7.994591 -0.019504 C -0.051188 4.533347 7.517540 -0.087382 C -0.761264 5.486035 6.793330 -0.106019 C 0.101638 2.373318 8.777731 0.615790 C 11.597141 2.238881 19.790045 0.100228 C -1.305162 3.855995 18.338386 -0.108036 C 10.486309 3.976212 19.251042 -0.041111 C 0.517596 2.161322 17.984376 0.169368 C 1.399254 1.355997 18.689375 -0.184566 C 2.426360 0.713546 18.026469 -0.118042 C 2.640490 0.897104 16.663529 0.059989 C 1.772579 1.765769 15.987239 -0.109954 C 0.710249 2.378488 16.631581 -0.166914 C 3.755509 0.178387 15.989614 0.059774 C -0.937808 12.670620 16.714472 -0.107426 C 0.077175 11.958366 16.119561 -0.167360 C 0.001940 11.653299 14.763313 0.167720 C -1.070132 12.094095 14.017301 -0.185288 C -2.080810 12.816690 14.627753 -0.121119 C 1.883876 10.023259 14.759859 -0.107389 C 2.851563 9.703973 13.878071 -0.037310 C 1.580898 11.116847 12.904543 0.105322 C 6.542197 2.743017 20.016914 0.615055 C 5.788021 3.685752 19.109654 -0.012741 C 6.377498 4.866852 18.682467 -0.084086 C 5.690379 5.734225 17.844283 -0.107761 C 4.409535 5.407183 17.449907 -0.080674 C 3.805021 4.242499 17.869323 -0.107943 C 4.514800 3.381590 18.702974 -0.093956 C 2.686780 7.642186 17.336796 -0.074837 C 3.339610 8.773260 17.792692 -0.104574 C 2.622320 9.707851 18.531797 -0.099980 C 1.275214 9.525586 18.787591 -0.019536 C 0.639579 8.393219 18.310540 -0.087359 C 1.349655 7.440531 17.586330 -0.105979 C 0.486753 10.553248 19.570731 0.615866 C 5.206641 2.238881 12.588955 0.100209 C 5.085338 3.855995 14.040614 -0.108119 C 4.095809 3.976212 13.127958 -0.041121 C 6.908096 2.161322 14.394624 0.169400 C 7.789754 1.355997 13.689625 -0.184514 C 8.816860 0.713546 14.352531 -0.117997 C 9.030990 0.897104 15.715471 0.059949 C 8.163079 1.765769 16.391761 -0.110003 C 7.100749 2.378488 15.747419 -0.166941 C 10.146009 0.178387 16.389386 0.059814 C 5.452692 12.670620 15.664528 -0.107370 C 6.467675 11.958366 16.259439 -0.167327 C 6.392440 11.653299 17.615687 0.167685 C 5.320368 12.094095 18.361699 -0.185345 C 4.309690 12.816690 17.751247 -0.121167 C -4.506624 10.023259 17.619141 -0.107294 C -3.538937 9.703973 18.500929 -0.037298 C -4.809602 11.116847 19.474457 0.105334 C 0.151697 2.743017 12.362086 0.614977 C -0.602479 3.685752 13.269346 -0.012713 C -0.013002 4.866852 13.696533 -0.084102 C -0.700121 5.734225 14.534717 -0.107797 C -1.980965 5.407183 14.929093 -0.080702 C 10.195521 4.242499 14.509677 -0.107966 C 10.905300 3.381590 13.676026 -0.093971 C 9.077280 7.642186 15.042204 -0.074866 C -3.050890 8.773260 14.586308 -0.104600 C -3.768180 9.707851 13.847203 -0.100003 C 7.665714 9.525586 13.591409 -0.019502 C 7.030079 8.393219 14.068460 -0.087381 C 7.740155 7.440531 14.792670 -0.106016 C 6.877253 10.553248 12.808269 0.615787 C -4.618250 10.687685 1.795955 0.100228 C 8.284053 9.070571 3.247614 -0.108033 C -3.507418 8.950354 2.334958 -0.041111 C 6.461295 10.765244 3.601624 0.169366 C 5.579637 11.570569 2.896625 -0.184564 C 4.552531 12.213020 3.559531 -0.118040 C 4.338401 12.029462 4.922471 0.059989 C 5.206312 11.160797 5.598761 -0.109957 C 6.268642 10.548078 4.954419 -0.166916 C 3.223382 12.748179 5.596386 0.059774 C 7.916699 0.255946 4.871528 -0.107426 C 6.901716 0.968200 5.466439 -0.167360 C 6.976951 1.273267 6.822687 0.167720 C 8.049023 0.832471 7.568699 -0.185287 C 9.059701 0.109876 6.958247 -0.121121 C 5.095015 2.903307 6.826141 -0.107391 C 4.127328 3.222593 7.707929 -0.037312 C 5.397993 1.809719 8.681457 0.105321 C 0.436694 10.183549 1.569086 0.615058 C 1.190870 9.240814 2.476346 -0.012744 C 0.601393 8.059714 2.903533 -0.084087 C 1.288512 7.192341 3.741717 -0.107762 C 2.569356 7.519383 4.136093 -0.080674 C 3.173870 8.684067 3.716677 -0.107945 C 2.464091 9.544976 2.883026 -0.093954 C 4.292111 5.284380 4.249204 -0.074837 C 3.639281 4.153306 3.793308 -0.104574 C 4.356571 3.218715 3.054203 -0.099981 C 5.703677 3.400980 2.798409 -0.019533 C 6.339312 4.533347 3.275460 -0.087358 C 5.629236 5.486035 3.999670 -0.105979 C 6.492138 2.373318 2.015269 0.615861 S 9.820928 6.455527 5.529470 0.962776 S 3.548463 6.471039 16.322470 0.962755 S -2.842037 6.471039 16.056530 0.962777 S 3.430428 6.455527 5.263530 0.962755 N 2.796180 9.975431 9.373073 -0.293164 N 1.180144 10.187297 7.885582 0.028237 N -0.476049 1.994569 3.348420 0.020879 N 10.718149 2.528566 1.911009 -0.298743 N 9.688714 0.436918 10.772277 0.204987 N 10.573211 2.951135 20.166073 -0.293307 N -0.591753 2.739269 18.678582 0.028260 N 1.064440 10.931997 14.141420 0.020858 N 2.651242 10.398000 12.704009 -0.298589 N 3.680677 12.489648 -0.020723 0.205097 N 4.182711 2.951135 12.212927 -0.293181 N 5.798747 2.739269 13.700418 0.028236 N 7.454940 10.931997 18.237580 0.020882 N -3.739258 10.398000 19.674991 -0.298748 N -2.709823 12.489648 10.813723 0.204990 N -3.594320 9.975431 1.419927 -0.293313 N 7.570644 10.187297 2.907418 0.028263 N 5.914451 1.994569 7.444580 0.020858 N 4.327649 2.528566 8.881991 -0.298606 N 3.298214 0.436918 0.020723 0.205112 O 5.779555 9.752965 9.716290 -0.559396 O 7.332579 11.315657 9.401351 -0.573382 O 8.826085 5.741593 4.788422 -0.523593 O -1.976137 7.235904 4.841524 -0.523498 O -0.512618 1.380687 9.196284 -0.565372 O 1.314268 2.601471 8.900124 -0.569216 O 4.754960 12.458237 10.842648 -0.383099 O 8.469203 0.285031 10.737956 -0.362325 O 7.589836 3.173601 20.509290 -0.559442 O 6.036812 1.610909 20.194351 -0.573380 O 4.543306 7.184973 15.581422 -0.523491 O 2.564528 5.690662 15.634524 -0.523410 O 1.101009 11.545879 19.989284 -0.565350 O -0.725877 10.325095 19.693124 -0.569233 O 8.614431 0.468329 0.049648 -0.383164 O 4.900188 12.641535 21.530956 -0.362199 O 1.199336 3.173601 11.869710 -0.559409 O -0.353688 1.610909 12.184649 -0.573384 O -1.847194 7.184973 16.797578 -0.523594 O 8.955028 5.690662 16.744476 -0.523496 O 7.491509 11.545879 12.389716 -0.565368 O 5.664623 10.325095 12.685876 -0.569203 O 2.223931 0.468329 10.743352 -0.383106 O -1.490312 12.641535 10.848044 -0.362319 O -0.610945 9.752965 1.076710 -0.559444 O 0.942079 11.315657 1.391649 -0.573375 O 2.435585 5.741593 6.004578 -0.523490 O 4.414363 7.235904 5.951476 -0.523411 O 5.877882 1.380687 1.596716 -0.565357 O 7.704768 2.601471 1.892876 -0.569232 O -1.635540 12.458237 21.536352 -0.383161 O 2.078703 0.285031 0.055044 -0.362185 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 4.240084 10.338409 11.076424 0.864648 184.717481 0.42391782E+04 0.16467329E+06 24.981776 20.329124 0.399515 1.875161 0.999718 58.189815 172.671361 0.431298 0.365584 -1.175792 0.087524 -0.066502 0.021463 0.111998 -0.047584 0.002495 -0.028561 -0.292427 -0.092453 -0.138391 -0.034789 0.173180 29.769548 32.918073 1.856512 -0.141553 16.866143 2.074292 39.524429 4.712595 2 Mn 9.129307 2.588157 0.283424 0.865296 184.635284 0.42367555E+04 0.16455302E+06 24.973149 20.322136 0.400308 1.875480 0.999717 58.178071 172.613780 0.431417 0.365541 -1.175845 -0.087469 0.066665 0.021484 0.112057 -0.047597 -0.002502 0.028624 -0.292902 -0.092824 -0.138559 -0.034922 0.173481 29.759393 32.906486 1.855689 0.141358 16.860385 -2.073706 39.511309 4.713426 3 Mn 2.738807 2.588157 10.509576 0.864735 184.703663 0.42387826E+04 0.16465385E+06 24.980507 20.328127 0.399573 1.875195 0.999718 58.187497 172.661544 0.431311 0.365582 -1.175795 -0.087517 0.066531 -0.021467 0.112011 -0.047580 0.002497 -0.028569 -0.292467 -0.092516 -0.138399 -0.034811 0.173210 29.768018 32.916342 1.856406 -0.141518 16.865341 2.074202 39.522371 4.713045 4 Mn -2.150416 10.338409 21.302576 0.865330 184.630128 0.42366101E+04 0.16454576E+06 24.972577 20.321691 0.400365 1.875502 0.999717 58.177425 172.610318 0.431425 0.365538 -1.175849 0.087466 -0.066683 -0.021486 0.112065 -0.047595 -0.002503 0.028632 -0.292946 -0.092873 -0.138571 -0.034940 0.173511 29.758692 32.905690 1.855640 0.141323 16.860027 -2.073658 39.510357 4.713391 5 Mn 0.000000 0.000000 10.793000 1.056786 129.709059 0.27725552E+04 0.98005622E+05 21.916582 18.153283 0.056260 1.822766 0.999198 53.180498 156.457473 0.388753 0.445719 -1.105814 0.000002 0.000002 -0.000000 0.000003 -0.018731 -0.007906 0.006472 0.067790 0.062888 -0.049473 0.014838 0.034635 25.391997 21.092646 2.065614 0.120072 29.033619 -0.418064 26.049726 4.728021 6 Mn 6.390500 0.000000 0.000000 1.056933 129.712754 0.27726788E+04 0.98010346E+05 21.916279 18.153140 0.056426 1.822816 0.999197 53.180150 156.452900 0.388775 0.445692 -1.105839 0.000003 0.000003 0.000001 0.000004 -0.018757 0.007913 -0.006485 0.068007 0.062955 -0.049593 0.014877 0.034716 25.391559 21.092110 2.065401 -0.120055 29.032776 0.417990 26.049790 4.728665 7 H 1.480470 11.451645 9.439558 0.093476 1.113545 0.80739292E+01 0.80477774E+02 1.842331 1.711829 -1.286483 2.253484 0.994709 3.943614 11.603369 0.451490 1.361028 -0.689147 -0.016242 0.040484 0.026589 0.051086 -0.015664 -0.000042 0.008808 -0.008552 -0.009311 -0.016955 -0.003048 0.020003 1.885094 1.629683 -0.211726 -0.049668 2.123097 0.445831 1.902502 0.000291 8 H 1.729746 8.504388 6.825493 0.124702 1.016393 0.71487540E+01 0.69280264E+02 1.753018 1.626175 -1.325284 2.255355 0.993766 3.761041 10.994215 0.455608 1.387189 -0.684294 -0.003602 -0.029524 -0.029109 0.041617 -0.007995 0.010885 0.010912 -0.001132 -0.008683 -0.020247 0.009343 0.010904 1.803339 1.465995 0.048386 0.130951 1.939339 0.553534 2.004683 0.000176 9 H 3.524766 8.278173 8.466029 0.121685 1.216014 0.86143140E+01 0.86003160E+02 1.873834 1.713612 -1.055076 2.388491 0.997277 3.484748 9.784341 0.479929 1.278308 -0.710315 0.033421 -0.033424 -0.001711 0.047297 -0.015215 0.010100 0.006340 -0.009706 -0.013036 -0.021876 0.003695 0.018181 1.938050 2.177005 -0.615363 0.026819 2.118948 0.039702 1.518197 0.000233 10 H -0.711459 11.676567 8.815722 0.121349 1.096107 0.81761637E+01 0.81795221E+02 1.835308 1.731733 -1.340299 2.242691 0.993812 3.844116 11.350168 0.445127 1.375445 -0.686984 -0.000536 0.001656 0.035334 0.035377 -0.004946 0.006020 0.000219 0.002815 0.006752 -0.007985 -0.000332 0.008317 1.883148 1.655400 -0.059997 0.098725 1.508901 0.157326 2.485142 -0.000009 11 H -2.398728 12.781788 7.708361 0.118411 0.873511 0.63355142E+01 0.59688297E+02 1.604588 1.547348 -1.064974 2.382940 0.996033 3.627778 10.522177 0.458747 1.417182 -0.679329 -0.023929 0.023691 0.021472 0.039936 -0.011382 -0.002951 0.003754 0.000187 0.010233 -0.013110 0.000882 0.012228 1.624609 1.710869 -0.256568 -0.116941 1.595788 0.200689 1.567169 -0.000236 12 H -1.324759 10.992752 4.291297 0.115895 0.875469 0.62960212E+01 0.58726671E+02 1.558184 1.505300 -0.820737 2.494614 0.999146 3.442865 9.666365 0.486548 1.349620 -0.693494 -0.004358 -0.008758 -0.039505 0.040698 -0.008187 0.003554 0.003999 0.002803 0.034096 -0.015071 0.002621 0.012449 1.568230 1.405078 -0.049087 0.165275 1.340293 0.097546 1.959318 -0.000112 13 H 0.456222 9.994821 5.366280 0.123675 0.896365 0.64432535E+01 0.61004088E+02 1.634709 1.561083 -1.221586 2.307986 0.994509 3.676119 10.714168 0.456115 1.418332 -0.678698 0.020387 -0.019763 -0.020220 0.034858 -0.010655 0.002434 0.003199 0.005719 0.009098 -0.013524 0.004008 0.009516 1.659630 1.729581 -0.358277 -0.230609 1.646922 0.249831 1.602385 0.000028 14 H 1.471243 0.059462 6.829810 0.122046 0.862986 0.61931160E+01 0.57796949E+02 1.571755 1.514685 -0.985161 2.424046 0.997301 3.496243 9.968789 0.472437 1.389206 -0.685312 -0.005536 -0.007210 0.039741 0.040767 -0.006652 -0.002937 -0.003489 0.009786 0.030633 -0.014173 0.003022 0.011151 1.589185 1.440809 -0.061969 0.037502 1.339001 -0.184219 1.987746 -0.000175 15 H -0.222603 1.244828 5.828220 0.123554 0.902425 0.65976919E+01 0.62740781E+02 1.634238 1.574374 -1.186590 2.326961 0.994649 3.643988 10.590524 0.457186 1.408818 -0.680886 -0.026710 0.005961 0.024713 0.036874 -0.007316 -0.005655 -0.006923 0.015918 0.023675 -0.017626 0.005573 0.012053 1.654732 1.902118 -0.256318 -0.277909 1.462787 0.121523 1.599290 0.000004 16 H 1.702900 1.021199 2.314019 0.124658 1.088442 0.80838052E+01 0.80632279E+02 1.830651 1.725321 -1.294587 2.269350 0.994062 3.780903 11.142675 0.444691 1.380877 -0.686389 0.006159 0.009043 -0.032982 0.034750 -0.006160 0.000091 -0.004868 0.004941 -0.002165 -0.008466 0.000440 0.008026 1.877530 1.638242 -0.001578 -0.062111 1.507042 -0.139707 2.487307 -0.000008 17 H -2.415486 12.736545 3.324244 0.120793 0.885144 0.63874858E+01 0.59896576E+02 1.581851 1.525844 -0.926776 2.450052 0.997965 3.458041 9.788854 0.477873 1.366853 -0.690126 0.030031 -0.011885 -0.024252 0.040388 -0.010278 -0.006004 -0.001107 0.013453 0.014594 -0.015470 0.002595 0.012875 1.599289 1.814722 -0.187216 -0.229209 1.411535 0.047417 1.571610 -0.000172 18 H -1.201062 3.236812 4.830947 0.118383 1.027932 0.73460168E+01 0.71786137E+02 1.769754 1.650220 -1.492964 2.169199 0.992487 3.903855 11.515721 0.450873 1.390154 -0.682900 -0.000177 0.017553 0.037085 0.041029 -0.011843 0.006709 0.009657 0.009243 0.015742 -0.020671 0.010076 0.010595 1.811791 1.427453 -0.028047 0.095886 1.678556 0.465935 2.329364 0.000115 19 H 9.820910 3.818508 3.244376 0.119059 1.118648 0.77448216E+01 0.76014383E+02 1.823547 1.659659 -1.235974 2.296444 0.995822 3.663735 10.522343 0.467912 1.333698 -0.696149 -0.035376 0.025552 0.007687 0.044312 -0.014315 0.003198 0.003133 0.007922 0.019040 -0.018806 0.007039 0.011767 1.904462 2.203251 -0.617407 -0.097588 2.011047 0.199670 1.499088 0.000310 20 H 12.154745 1.235780 1.476482 0.095574 1.136330 0.82146595E+01 0.82175549E+02 1.868576 1.728491 -1.280587 2.264841 0.993856 3.881140 11.413108 0.448929 1.363879 -0.689285 0.019510 -0.031218 -0.038918 0.053571 -0.016169 -0.002439 0.010240 -0.002929 0.016601 -0.020129 0.000396 0.019733 1.920449 1.702248 -0.226770 -0.208606 1.844024 0.434382 2.215075 0.000074 21 H 6.130331 7.846426 8.168142 0.120915 1.125845 0.82192021E+01 0.80960602E+02 1.763687 1.658703 -1.072926 2.374763 0.997203 3.457827 9.589206 0.495363 1.255275 -0.714787 -0.036035 -0.012044 0.009513 0.039167 0.008860 -0.006370 -0.000892 0.007353 -0.034695 -0.013530 -0.003054 0.016584 1.790784 2.284466 0.141941 -0.253830 1.552126 0.045115 1.535759 -0.000201 22 H 7.281418 6.403821 6.760735 0.119835 1.085809 0.78177555E+01 0.76713244E+02 1.778167 1.659667 -1.081502 2.372001 0.996885 3.570855 10.168913 0.472418 1.321269 -0.699572 -0.022150 -0.032265 -0.009274 0.040220 0.008751 -0.003616 0.004247 -0.005925 -0.026515 -0.012650 -0.001094 0.013744 1.834704 1.671809 0.309819 0.115011 2.300097 0.349710 1.532205 0.000006 23 H -2.350308 8.889599 6.808224 0.113364 1.078302 0.80254314E+01 0.79784908E+02 1.798397 1.702727 -1.463960 2.183392 0.992451 3.855203 11.287167 0.454779 1.354731 -0.690716 0.034031 0.009717 -0.006832 0.036044 0.000870 -0.001949 0.004504 0.009594 -0.023305 -0.010241 0.001318 0.008923 1.827613 2.353023 0.267593 -0.283055 1.663405 -0.009447 1.466411 0.000022 24 H -3.530556 10.337375 8.194046 0.112294 1.100820 0.81974918E+01 0.82007927E+02 1.829787 1.725053 -1.364752 2.227120 0.993328 3.901805 11.495669 0.449755 1.361304 -0.689215 0.015053 0.029905 0.012311 0.035672 0.004319 0.001675 0.004383 -0.003369 -0.022466 -0.008847 -0.000760 0.009607 1.868483 1.783614 0.437311 0.033582 2.248340 0.275595 1.573495 -0.000043 25 H 9.127133 4.020162 6.814700 0.117985 1.010320 0.73671186E+01 0.71040483E+02 1.678981 1.600964 -0.961415 2.426610 0.998373 3.451164 9.659930 0.486857 1.304658 -0.703623 -0.039652 -0.009510 -0.005795 0.041186 0.004930 0.002123 -0.004542 0.016431 -0.026268 -0.012251 -0.001741 0.013992 1.696875 2.204770 0.100337 0.174058 1.527973 -0.033348 1.357881 0.000003 26 H 10.315800 2.462511 8.064530 0.115240 1.094152 0.80169707E+01 0.79585766E+02 1.809457 1.695781 -1.343004 2.239678 0.993552 3.819794 11.132410 0.458691 1.345119 -0.692764 -0.017603 -0.027657 0.016181 0.036560 0.004799 -0.003495 -0.006343 0.001726 -0.033311 -0.013494 0.001079 0.012415 1.856616 1.791504 0.450239 -0.091790 2.207484 -0.317074 1.570860 -0.000018 27 H 0.855638 4.660027 7.682457 0.121491 1.119145 0.81392779E+01 0.80501167E+02 1.795760 1.679281 -1.237791 2.296957 0.995747 3.592360 10.197644 0.476648 1.299248 -0.704053 0.038823 0.007805 0.004124 0.039814 0.005623 0.004248 0.000622 0.014081 -0.027556 -0.010055 -0.004304 0.014358 1.835713 2.416653 0.094860 0.133443 1.600400 -0.118969 1.490086 -0.000119 28 H -0.335333 6.251287 6.480117 0.117706 1.046117 0.74430124E+01 0.72505919E+02 1.761815 1.638850 -1.213074 2.305944 0.995707 3.673350 10.594254 0.464644 1.353196 -0.691943 0.022436 0.031329 -0.010684 0.039988 0.007519 0.000375 -0.004724 -0.006985 -0.028160 -0.011073 -0.002546 0.013619 1.825884 1.711716 0.344895 -0.130054 2.269937 -0.350769 1.495998 0.000012 29 H 11.888921 1.474921 20.232558 0.093467 1.113584 0.80742947E+01 0.80482281E+02 1.842367 1.711862 -1.286486 2.253476 0.994708 3.943701 11.603665 0.451488 1.361018 -0.689148 0.016247 -0.040487 0.026583 0.051086 -0.015666 0.000042 -0.008812 -0.008555 -0.009307 -0.016959 -0.003047 0.020006 1.885130 1.629717 -0.211733 0.049668 2.123136 -0.445838 1.902537 0.000282 30 H -1.141355 4.422178 17.618493 0.124728 1.016293 0.71479184E+01 0.69270721E+02 1.752972 1.626134 -1.325359 2.255351 0.993767 3.760882 10.993936 0.455587 1.387281 -0.684277 0.003599 0.029522 -0.029117 0.041621 -0.007989 -0.010883 -0.010909 -0.001129 -0.008692 -0.020241 0.009339 0.010902 1.803292 1.465958 0.048385 -0.130945 1.939287 -0.553517 2.004630 0.000173 31 H 9.844625 4.648393 19.259029 0.121683 1.216033 0.86144499E+01 0.86004410E+02 1.873810 1.713591 -1.055148 2.388452 0.997276 3.484748 9.784169 0.479949 1.278257 -0.710326 -0.033422 0.033425 -0.001725 0.047300 -0.015215 -0.010102 -0.006339 -0.009704 -0.013032 -0.021877 0.003696 0.018181 1.938024 2.176972 -0.615351 -0.026815 2.118921 -0.039704 1.518178 0.000215 32 H 1.299850 1.249999 19.608722 0.121321 1.096231 0.81773041E+01 0.81808981E+02 1.835390 1.731809 -1.340273 2.242671 0.993812 3.844342 11.350772 0.445138 1.375375 -0.686997 0.000533 -0.001655 0.035329 0.035372 -0.004948 -0.006018 -0.000219 0.002818 0.006767 -0.007987 -0.000331 0.008318 1.883232 1.655480 -0.060004 -0.098736 1.508965 -0.157332 2.485252 -0.000020 33 H 2.987119 0.144778 18.501361 0.118391 0.873637 0.63366891E+01 0.59702114E+02 1.604726 1.547477 -1.065017 2.382887 0.996031 3.628150 10.523487 0.458735 1.417154 -0.679332 0.023926 -0.023689 0.021458 0.039926 -0.011381 0.002950 -0.003753 0.000186 0.010236 -0.013110 0.000884 0.012226 1.624751 1.711029 -0.256603 0.116948 1.595924 -0.200711 1.567300 -0.000245 34 H 1.913150 1.933814 15.084297 0.115935 0.875325 0.62947204E+01 0.58711796E+02 1.558060 1.505183 -0.820815 2.494628 0.999146 3.442507 9.665291 0.486546 1.349688 -0.693482 0.004356 0.008756 -0.039518 0.040711 -0.008183 -0.003554 -0.003997 0.002803 0.034104 -0.015068 0.002617 0.012451 1.568103 1.404965 -0.049077 -0.165253 1.340191 -0.097538 1.959152 -0.000104 35 H 0.132169 2.931745 16.159280 0.123694 0.896308 0.64427360E+01 0.60998101E+02 1.634660 1.561036 -1.221643 2.307979 0.994509 3.675976 10.713735 0.456114 1.418362 -0.678693 -0.020389 0.019761 -0.020229 0.034863 -0.010654 -0.002435 -0.003196 0.005721 0.009093 -0.013523 0.004006 0.009516 1.659578 1.729525 -0.358261 0.230603 1.646871 -0.249824 1.602338 0.000030 36 H -0.882852 12.867104 17.622810 0.122007 0.863139 0.61945089E+01 0.57813012E+02 1.571906 1.514825 -0.985093 2.424029 0.997300 3.496651 9.970112 0.472431 1.389151 -0.685321 0.005537 0.007214 0.039729 0.040756 -0.006655 0.002939 0.003489 0.009790 0.030626 -0.014176 0.003026 0.011150 1.589341 1.440950 -0.061983 -0.037513 1.339120 0.184247 1.987951 -0.000181 37 H 0.810994 11.681738 16.621220 0.123535 0.902510 0.65984992E+01 0.62750334E+02 1.634328 1.574458 -1.186609 2.326928 0.994647 3.644234 10.591373 0.457180 1.408797 -0.680889 0.026711 -0.005960 0.024701 0.036867 -0.007319 0.005656 0.006923 0.015917 0.023684 -0.017628 0.005574 0.012054 1.654824 1.902231 -0.256341 0.277925 1.462866 -0.121530 1.599376 0.000001 38 H -1.114509 11.905367 13.107019 0.124690 1.088292 0.80824323E+01 0.80615761E+02 1.830551 1.725228 -1.294620 2.269372 0.994062 3.780636 11.141963 0.444678 1.380964 -0.686373 -0.006161 -0.009043 -0.032989 0.034756 -0.006158 -0.000092 0.004868 0.004935 -0.002181 -0.008463 0.000437 0.008026 1.877427 1.638149 -0.001574 0.062111 1.506964 0.139696 2.487169 0.000002 39 H 3.003877 0.190021 14.117244 0.120814 0.885026 0.63864026E+01 0.59883964E+02 1.581733 1.525734 -0.926780 2.450086 0.997966 3.457728 9.787812 0.477880 1.366887 -0.690121 -0.030032 0.011887 -0.024267 0.040400 -0.010279 0.006005 0.001104 0.013452 0.014592 -0.015470 0.002593 0.012877 1.599168 1.814573 -0.187192 0.229190 1.411435 -0.047416 1.571494 -0.000162 40 H 1.789453 9.689754 15.623947 0.118351 1.028035 0.73469047E+01 0.71796374E+02 1.769803 1.650265 -1.492884 2.169204 0.992486 3.904030 11.516044 0.450893 1.390062 -0.682917 0.000178 -0.017554 0.037079 0.041025 -0.011849 -0.006708 -0.009661 0.009243 0.015747 -0.020678 0.010081 0.010597 1.811841 1.427492 -0.028049 -0.095891 1.678603 -0.465949 2.329426 0.000115 41 H 3.548481 9.108058 14.037376 0.119050 1.118693 0.77452209E+01 0.76019449E+02 1.823610 1.659712 -1.236019 2.296420 0.995821 3.663855 10.522843 0.467899 1.333715 -0.696146 0.035377 -0.025552 0.007672 0.044309 -0.014318 -0.003198 -0.003134 0.007914 0.019034 -0.018808 0.007038 0.011770 1.904531 2.203338 -0.617439 0.097588 2.011118 -0.199677 1.499136 0.000319 42 H 1.214646 11.690786 12.269482 0.095586 1.136281 0.82142117E+01 0.82170099E+02 1.868540 1.728457 -1.280622 2.264837 0.993856 3.881046 11.412832 0.448927 1.363901 -0.689281 -0.019506 0.031216 -0.038924 0.053572 -0.016167 0.002438 -0.010237 -0.002930 0.016595 -0.020126 0.000396 0.019729 1.920413 1.702214 -0.226763 0.208603 1.843990 -0.434375 2.215035 0.000084 43 H 7.239060 5.080140 18.961142 0.120910 1.125863 0.82193662E+01 0.80962738E+02 1.763716 1.658728 -1.072890 2.374781 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0.112291 1.100827 0.81975205E+01 0.82007999E+02 1.829766 1.725034 -1.364678 2.227148 0.993329 3.901780 11.495448 0.449768 1.361270 -0.689222 -0.015052 -0.029908 0.012301 0.035670 0.004316 -0.001675 -0.004387 -0.003367 -0.022454 -0.008846 -0.000758 0.009604 1.868461 1.783595 0.437305 -0.033582 2.248313 -0.275589 1.573476 -0.000051 47 H 4.242258 8.906404 17.607700 0.118000 1.010269 0.73666590E+01 0.71035070E+02 1.678940 1.600927 -0.961398 2.426631 0.998374 3.451064 9.659640 0.486856 1.304679 -0.703619 0.039653 0.009515 -0.005806 0.041189 0.004930 -0.002123 0.004538 0.016436 -0.026272 -0.012248 -0.001746 0.013994 1.696832 2.204706 0.100333 -0.174050 1.527938 0.033347 1.357852 -0.000003 48 H 3.053591 10.464055 18.857530 0.115240 1.094124 0.80166876E+01 0.79581955E+02 1.809399 1.695731 -1.342899 2.239724 0.993554 3.819697 11.131921 0.458708 1.345086 -0.692771 0.017604 0.027661 0.016171 0.036558 0.004797 0.003495 0.006347 0.001726 -0.033296 -0.013493 0.001080 0.012412 1.856556 1.791448 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0.055886 9.096975 11.954575 -1.708086 0.171844 8.779458 -0.350201 6.556892 0.076134 270 O -1.490312 12.641535 10.848044 -0.362319 29.989179 0.44765864E+03 0.10268016E+05 7.671039 6.640559 0.866749 2.361588 0.996298 25.485566 65.190468 0.722891 0.369397 -1.132197 -0.073200 -0.005391 -0.006560 0.073691 -0.022850 -0.000284 0.016221 0.256239 0.340211 -0.187707 0.073368 0.114340 8.244367 11.186939 0.219462 0.199842 5.330828 0.219093 8.215334 0.017316 271 O -0.610945 9.752965 1.076710 -0.559444 36.503702 0.52654492E+03 0.12604828E+05 8.728836 7.111588 0.247093 2.138961 0.996039 27.352047 71.983097 0.710355 0.360188 -1.136903 0.017490 0.029115 0.003540 0.034148 0.009570 -0.004274 0.034743 0.101102 0.061422 -0.074569 0.033243 0.041326 9.766850 13.358493 0.592582 4.650848 6.174054 -0.526477 9.768003 0.045692 272 O 0.942079 11.315657 1.391649 -0.573375 39.676120 0.60495369E+03 0.14979263E+05 9.247058 7.655804 0.222464 2.121203 0.995451 28.067601 74.895701 0.680843 0.363321 -1.135502 -0.009376 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7.561882 0.212498 2.121699 0.995157 27.874847 74.271077 0.684192 0.363711 -1.134674 0.012360 0.015048 0.013023 0.023427 0.030962 0.036119 -0.022527 -0.088024 0.068239 -0.081618 0.030823 0.050795 10.413806 7.886591 2.572193 0.945290 12.959617 4.956409 10.395212 0.043799 276 O 7.704768 2.601471 1.892876 -0.569232 40.004561 0.58663013E+03 0.14411451E+05 9.267412 7.516942 0.208247 2.123577 0.995446 27.704140 73.587551 0.690261 0.361201 -1.137388 -0.019593 -0.022630 0.007040 0.030750 0.015414 0.000737 -0.042682 0.089053 0.024784 -0.073214 0.028037 0.045177 10.422922 16.075753 0.021793 -3.139327 6.337578 0.847192 8.855434 0.044623 277 O -1.635540 12.458237 21.536352 -0.383161 35.279701 0.57870789E+03 0.14213407E+05 8.623347 7.625114 -0.266263 1.982351 0.993536 26.842150 72.028656 0.661916 0.376760 -1.121910 -0.053626 0.047467 0.005930 0.071861 -0.063395 -0.001285 -0.001677 0.070636 0.167621 -0.100534 0.044626 0.055908 9.097311 11.954897 -1.708009 -0.171837 8.779828 0.350217 6.557210 0.076163 278 O 2.078703 0.285031 0.055044 -0.362185 29.983051 0.44754467E+03 0.10264718E+05 7.669989 6.639695 0.866791 2.361669 0.996296 25.482533 65.179906 0.722943 0.369395 -1.132202 0.073150 0.005429 -0.006552 0.073644 -0.022829 0.000282 -0.016224 0.256251 0.340187 -0.187706 0.073374 0.114331 8.243213 11.185299 0.219472 -0.199806 5.330136 -0.219064 8.214202 0.017299 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 30.000015 The total net atomic charge of the unit cell is -0.000004 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= 73538 The rms potential error without charges in kcal/mol is= 3.12969 The rms potential error with partial charges in kcal/mol is= 1.21025 The RRMSE value at monopole order= 0.38670 The rms potential error with partial charges and cloud penetration in kcal/mol is= 1.20533 The RRMSE value at monopole order with cloud penetration is= 0.38513 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.38562 The RRMSE value at dipole order= 0.12321 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.36745 The RRMSE value at dipole order with cloud penetration= 0.11741 ****************************************************** 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.