198 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 19.012000 0.000000 0.000000 }, { 8.643476 16.933590 0.000000 }, { 8.643476 5.292445 16.085288 }] Tb 25.782946 20.864665 15.008378 2.049988 Tb 30.227932 13.518159 15.128696 2.049988 Tb 30.305489 18.469131 8.112615 2.049988 Tb 10.516006 1.361370 1.076910 2.049988 Tb 6.071020 8.707876 0.956592 2.049987 Tb 5.993463 3.756904 7.972673 2.049987 H 15.968516 18.043982 4.223997 0.128703 H 12.508445 16.496942 5.507603 0.123984 H 14.226924 15.063792 2.155429 0.148295 H 10.313178 12.367043 5.317796 0.112514 H 8.768324 10.801812 4.441148 0.117989 H 8.274707 13.113005 1.306125 0.112776 H 9.627722 14.717927 2.251940 0.113998 H 10.800841 15.330300 4.962311 0.109295 H 11.682197 14.036478 5.198765 0.110394 H 15.856536 9.834763 15.819881 0.128703 H 14.938827 6.418436 13.949162 0.123984 H 12.485012 9.600350 13.635499 0.148296 H 12.630543 5.131951 10.085476 0.112514 H 10.750786 4.356974 8.872645 0.117990 H 8.517331 4.942803 12.047881 0.112776 H 10.379440 5.511401 13.276797 0.113998 H 13.376383 5.298768 13.011389 0.109295 H 13.616963 6.165499 11.708481 0.110393 H 23.331205 5.893715 4.397718 0.128703 H 20.380228 6.369645 1.737211 0.123984 H 19.885028 3.867419 4.857757 0.148295 H 15.703773 6.165066 1.722734 0.112514 H 13.607314 5.124693 1.365641 0.117989 H 15.441431 1.680911 0.929730 0.112776 H 17.486026 2.727943 1.085757 0.113998 H 18.564792 5.542088 0.966726 0.109295 H 17.813105 6.195884 2.197250 0.110394 H 20.330436 4.182053 11.861291 0.128703 H 23.790507 5.729093 10.577685 0.123984 H 22.072028 7.162243 13.929859 0.148295 H 25.985774 9.858992 10.767492 0.112514 H 27.530628 11.424223 11.644140 0.117990 H 28.024245 9.113030 14.779163 0.112776 H 26.671230 7.508108 13.833348 0.113998 H 25.498111 6.895735 11.122977 0.109295 H 24.616755 8.189557 10.886523 0.110394 H 20.442416 12.391272 0.265407 0.128703 H 21.360125 15.807599 2.136126 0.123984 H 23.813940 12.625685 2.449789 0.148295 H 23.668409 17.094084 5.999812 0.112514 H 25.548166 17.869061 7.212643 0.117990 H 27.781621 17.283232 4.037407 0.112776 H 25.919512 16.714634 2.808491 0.113998 H 22.922569 16.927267 3.073899 0.109296 H 22.681989 16.060536 4.376807 0.110393 H 12.967747 16.332320 11.687570 0.128703 H 15.918724 15.856390 14.348077 0.123984 H 16.413924 18.358616 11.227531 0.148295 H 20.595179 16.060969 14.362554 0.112514 H 22.691638 17.101342 14.719647 0.117990 H 20.857521 20.545124 15.155558 0.112776 H 18.812926 19.498092 14.999531 0.113998 H 17.734160 16.683947 15.118562 0.109295 H 18.485847 16.030151 13.888038 0.110393 C 16.414133 16.574156 2.005835 0.682040 C 15.290489 16.522913 3.047197 -0.009847 C 15.281943 17.429182 4.125876 -0.144927 C 14.244104 17.395556 5.032926 0.001633 C 13.207352 16.508134 4.893145 -0.230490 C 13.224818 15.624789 3.808996 0.255736 C 14.245699 15.642211 2.884092 -0.200227 C 10.132243 13.697429 3.823473 0.135351 C 9.890033 12.529359 4.503881 -0.180279 C 8.990804 11.563168 3.955372 -0.102762 C 8.466006 11.768011 2.720022 -0.018148 C 8.686963 12.938202 2.123258 -0.088840 C 9.513083 13.907357 2.691069 -0.143170 C 14.255167 18.369709 6.146028 0.667977 C 7.596837 10.700321 2.115215 0.601048 C 11.192728 14.550490 4.537660 -0.085620 C 13.773270 11.398444 15.116954 0.682039 C 14.129214 9.955199 14.742810 -0.009847 C 15.290238 9.352979 15.266547 -0.144927 C 15.576460 8.041659 14.951114 0.001633 C 14.739820 7.304707 14.151836 -0.230490 C 13.584606 7.913977 13.651584 0.255736 C 13.271058 9.220205 13.957204 -0.200227 C 11.654342 5.427093 11.816253 0.135352 C 11.794730 5.083496 10.494042 -0.180279 C 10.652879 4.656737 9.747685 -0.102762 C 9.426131 4.693699 10.328363 -0.018148 C 9.347438 4.981943 11.626446 -0.088840 C 10.473208 5.334829 12.369586 -0.143170 C 16.794419 7.432393 15.528576 0.667978 C 8.222059 4.332448 9.503188 0.601048 C 12.978188 5.942006 12.403366 -0.085620 C 22.224654 4.119572 6.102758 0.682039 C 21.668168 4.803254 4.848749 -0.009847 C 22.471478 5.696744 4.113008 -0.144927 C 21.969692 6.274225 2.965966 0.001633 C 20.707943 5.978936 2.515739 -0.230490 C 19.929106 5.079477 3.250837 0.255736 C 20.408750 4.482618 4.396109 -0.200227 C 16.806461 4.506198 1.462153 0.135352 C 15.655969 5.251068 1.549013 -0.180279 C 14.386584 4.617003 1.376901 -0.102762 C 14.330443 3.268342 1.230525 -0.018148 C 15.473162 2.596708 1.098625 -0.088840 C 16.711949 3.228335 1.201571 -0.143170 C 22.842379 7.196226 2.206741 0.667978 C 12.984322 2.603589 1.145273 0.601048 C 18.048396 5.358605 1.767773 -0.085620 C 19.884819 5.651879 14.079453 0.682039 C 21.008463 5.703122 13.038091 -0.009847 C 21.017009 4.796853 11.959412 -0.144927 C 22.054848 4.830479 11.052362 0.001633 C 23.091600 5.717901 11.192143 -0.230490 C 23.074134 6.601246 12.276292 0.255736 C 22.053253 6.583824 13.201196 -0.200227 C 26.166709 8.528606 12.261815 0.135352 C 26.408919 9.696676 11.581407 -0.180279 C 27.308148 10.662867 12.129916 -0.102762 C 27.832946 10.458024 13.365266 -0.018148 C 27.611989 9.287833 13.962030 -0.088840 C 26.785869 8.318678 13.394219 -0.143170 C 22.043785 3.856326 9.939260 0.667978 C 28.702115 11.525714 13.970073 0.601048 C 25.106224 7.675545 11.547628 -0.085621 C 22.525682 10.827591 0.968334 0.682040 C 22.169738 12.270836 1.342478 -0.009847 C 21.008714 12.873056 0.818741 -0.144927 C 20.722492 14.184376 1.134174 0.001633 C 21.559132 14.921328 1.933452 -0.230489 C 22.714346 14.312058 2.433704 0.255736 C 23.027894 13.005830 2.128084 -0.200227 C 24.644610 16.798942 4.269035 0.135351 C 24.504222 17.142539 5.591246 -0.180279 C 25.646073 17.569298 6.337603 -0.102762 C 26.872821 17.532336 5.756925 -0.018148 C 26.951514 17.244092 4.458842 -0.088840 C 25.825744 16.891206 3.715702 -0.143170 C 19.504533 14.793642 0.556712 0.667978 C 28.076893 17.893587 6.582100 0.601048 C 23.320764 16.284029 3.681922 -0.085620 C 14.074298 18.106463 9.982530 0.682040 C 14.630784 17.422781 11.236539 -0.009847 C 13.827474 16.529291 11.972280 -0.144927 C 14.329260 15.951810 13.119322 0.001633 C 15.591009 16.247099 13.569549 -0.230490 C 16.369846 17.146558 12.834451 0.255736 C 15.890202 17.743417 11.689179 -0.200227 C 19.492491 17.719837 14.623135 0.135352 C 20.642983 16.974967 14.536275 -0.180279 C 21.912368 17.609032 14.708387 -0.102762 C 21.968509 18.957693 14.854763 -0.018148 C 20.825790 19.629327 14.986663 -0.088840 C 19.587003 18.997700 14.883717 -0.143170 C 13.456573 15.029809 13.878547 0.667978 C 23.314630 19.622446 14.940015 0.601048 C 18.250556 16.867430 14.317515 -0.085620 O 16.414037 15.703340 1.128061 -0.629076 O 17.243070 17.511277 2.128888 -0.713741 O 6.598087 2.203070 6.317497 -0.624797 O 13.249475 18.433761 6.897050 -0.753516 O 7.320186 10.774227 0.910106 -0.660834 O 7.179237 9.738006 2.818303 -0.658370 O 12.079851 14.938853 3.350565 -0.227080 O 12.788165 11.901168 14.564102 -0.629076 O 14.515112 11.950463 15.968670 -0.713740 O 8.957963 2.835482 0.118227 -0.624797 O 16.990438 6.203208 15.354694 -0.753515 O 7.097263 4.595975 9.950037 -0.660833 O 8.359175 3.793604 8.369336 -0.658369 O 12.485260 7.189620 13.143289 -0.227080 O 21.448993 3.409480 6.753086 -0.629076 O 23.436190 4.334058 6.360927 -0.713740 O 4.961933 7.524715 2.656485 -0.624797 O 22.442208 7.620565 1.093478 -0.753516 O 12.924373 1.371337 1.255939 -0.660834 O 11.937353 3.291943 0.987798 -0.658369 O 18.797617 4.422748 2.721631 -0.227080 O 19.884915 6.522695 14.957227 -0.629076 O 19.055882 4.714758 13.956400 -0.713740 O 29.700865 20.022965 9.767791 -0.624797 O 23.049477 3.792274 9.188238 -0.753515 O 28.978766 11.451808 15.175182 -0.660834 O 29.119715 12.488029 13.266985 -0.658370 O 24.219101 7.287182 12.734723 -0.227080 O 23.510787 10.324867 1.521186 -0.629076 O 21.783840 10.275572 0.116618 -0.713740 O 27.340989 19.390553 15.967061 -0.624797 O 19.308514 16.022827 0.730594 -0.753516 O 29.201689 17.630060 6.135251 -0.660834 O 27.939777 18.432431 7.715952 -0.658370 O 23.813692 15.036415 2.941999 -0.227080 O 14.849959 18.816555 9.332202 -0.629075 O 12.862762 17.891977 9.724361 -0.713741 O 31.337019 14.701320 13.428803 -0.624797 O 13.856744 14.605470 14.991810 -0.753516 O 23.374579 20.854698 14.829349 -0.660833 O 24.361599 18.934092 15.097490 -0.658370 O 17.501335 17.803287 13.363657 -0.227080 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 Tb 25.782946 20.864665 15.008378 2.049988 112.914921 0.23229186E+04 0.73950457E+05 15.554030 12.934029 2.327898 2.476622 0.999837 73.570684 168.602583 0.712417 0.270063 -1.331477 0.009646 -0.002124 -0.003923 0.010627 -0.055720 -0.020579 0.040016 -0.118353 0.459891 -0.157993 -0.007807 0.165800 19.947651 31.293472 2.545104 -2.036191 14.879182 -0.656465 13.670299 0.000023 2 Tb 30.227932 13.518159 15.128696 2.049988 112.915061 0.23229221E+04 0.73950598E+05 15.554043 12.934040 2.327898 2.476622 0.999837 73.570697 168.602637 0.712417 0.270063 -1.331477 0.000475 0.010587 -0.000792 0.010627 -0.141624 -0.037617 -0.033003 0.113886 -0.073653 -0.157993 -0.007807 0.165800 19.947668 16.175098 6.578204 1.237641 28.517010 2.797113 15.150896 0.000024 3 Tb 30.305489 18.469131 8.112615 2.049988 112.915088 0.23229224E+04 0.73950608E+05 15.554046 12.934040 2.327899 2.476622 0.999837 73.570699 168.602643 0.712417 0.270063 -1.331477 0.002493 -0.000740 0.010304 0.010627 -0.000226 -0.084788 -0.094563 -0.197227 -0.069320 -0.157993 -0.007807 0.165800 19.947675 20.333077 1.109230 8.203989 13.959391 2.393736 25.550556 0.000023 4 Tb 10.516006 1.361370 1.076910 2.049988 112.915029 0.23229212E+04 0.73950564E+05 15.554041 12.934038 2.327899 2.476622 0.999837 73.570703 168.602662 0.712417 0.270063 -1.331477 -0.009646 0.002124 0.003923 0.010627 -0.055720 -0.020579 0.040016 -0.118352 0.459890 -0.157993 -0.007807 0.165800 19.947667 31.293497 2.545105 -2.036193 14.879192 -0.656465 13.670311 0.000024 5 Tb 6.071020 8.707876 0.956592 2.049987 112.915072 0.23229224E+04 0.73950610E+05 15.554044 12.934040 2.327899 2.476622 0.999837 73.570702 168.602650 0.712417 0.270063 -1.331477 -0.000475 -0.010587 0.000791 0.010627 -0.141624 -0.037617 -0.033003 0.113887 -0.073653 -0.157993 -0.007807 0.165800 19.947668 16.175097 6.578203 1.237643 28.517009 2.797114 15.150899 0.000024 6 Tb 5.993463 3.756904 7.972673 2.049987 112.915207 0.23229254E+04 0.73950730E+05 15.554058 12.934050 2.327898 2.476622 0.999837 73.570719 168.602732 0.712416 0.270063 -1.331477 -0.002494 0.000740 -0.010304 0.010627 -0.000226 -0.084788 -0.094563 -0.197227 -0.069319 -0.157993 -0.007807 0.165800 19.947691 20.333093 1.109231 8.203996 13.959402 2.393738 25.550578 0.000023 7 H 15.968516 18.043982 4.223997 0.128703 1.158525 0.87269377E+01 0.86942525E+02 1.770679 1.688087 -1.273507 2.284053 0.995723 3.468983 9.560442 0.502084 1.224501 -0.721861 0.029245 0.027364 0.004045 0.040255 0.010071 0.001900 0.002354 0.001677 -0.018611 -0.007303 -0.006355 0.013658 1.801319 1.984002 0.346130 -0.104603 1.729497 0.161593 1.690459 0.000002 8 H 12.508445 16.496942 5.507603 0.123984 1.236344 0.92099991E+01 0.94215076E+02 1.927062 1.788482 -1.545398 2.145332 0.992174 3.888522 11.330049 0.459732 1.302389 -0.701645 -0.025102 0.005114 0.018366 0.031521 0.005341 -0.003355 -0.003161 0.005043 0.005592 -0.006946 -0.001276 0.008222 2.014778 2.297243 0.144959 -0.457588 1.712192 0.205050 2.034900 -0.000000 9 H 14.226924 15.063792 2.155429 0.148295 1.069139 0.77486280E+01 0.75469332E+02 1.737890 1.637109 -1.045945 2.410664 0.997688 3.324833 9.272760 0.484841 1.297064 -0.706510 0.000725 -0.023254 -0.030127 0.038065 0.000015 0.000162 0.009908 -0.012274 0.008087 -0.007495 -0.006211 0.013706 1.784023 1.576574 0.062923 -0.118882 1.685668 0.465978 2.089827 -0.000000 10 H 10.313178 12.367043 5.317796 0.112514 1.149427 0.82821583E+01 0.80083027E+02 1.658323 1.566625 -0.871149 2.457725 0.999289 3.197061 8.217031 0.570021 1.111266 -0.752112 0.015246 -0.009426 0.030374 0.035268 0.008505 0.010613 -0.009363 -0.010408 0.014338 -0.020142 0.006524 0.013618 1.693003 1.539160 0.050996 0.377364 1.499705 -0.151820 2.040145 -0.000000 11 H 8.768324 10.801812 4.441148 0.117989 1.214232 0.87710663E+01 0.86537123E+02 1.765533 1.647479 -0.965350 2.424096 0.998485 3.267009 8.644535 0.534980 1.160429 -0.739702 -0.013505 -0.031338 0.022574 0.040915 0.007247 0.005611 -0.012449 -0.011248 0.025861 -0.018186 0.000244 0.017942 1.823764 1.515724 0.293736 -0.031935 2.188773 -0.415873 1.766795 0.000000 12 H 8.274707 13.113005 1.306125 0.112776 1.134599 0.82753114E+01 0.80981287E+02 1.730089 1.633162 -0.800660 2.498053 0.999539 3.285284 8.839518 0.517846 1.208663 -0.727558 -0.019099 0.006521 -0.033897 0.039450 0.003279 0.011563 -0.008993 -0.009127 0.020820 -0.017332 0.001117 0.016214 1.769691 1.636315 0.032816 0.352805 1.505935 -0.053413 2.166823 0.000001 13 H 9.627722 14.717927 2.251940 0.113998 1.135099 0.83518569E+01 0.81681976E+02 1.706015 1.622586 -0.807580 2.492691 0.999566 3.285556 8.754486 0.529784 1.182126 -0.733728 0.004271 0.031186 -0.015185 0.034949 0.005389 0.010914 -0.008554 -0.023708 0.006514 -0.021124 0.005020 0.016104 1.733334 1.487506 0.148791 -0.019609 2.099681 -0.270245 1.612814 0.000000 14 H 10.800841 15.330300 4.962311 0.109295 1.086083 0.80920689E+01 0.79930045E+02 1.770347 1.676772 -0.947211 2.420743 0.997708 3.623701 10.284999 0.475922 1.302926 -0.703449 -0.017951 0.028765 0.014206 0.036763 -0.002552 -0.006904 -0.005259 -0.008720 0.002955 -0.011175 0.002774 0.008402 1.825578 1.705204 -0.188075 -0.107828 2.189674 0.419374 1.581855 -0.000003 15 H 11.682197 14.036478 5.198765 0.110394 1.290031 0.10329670E+02 0.10626982E+03 1.865497 1.806609 -0.833938 2.478756 0.998943 3.379311 9.159284 0.502469 1.184877 -0.735154 0.015515 -0.021090 0.022358 0.034429 -0.005698 -0.001487 -0.006087 0.004327 -0.001770 -0.009697 0.002368 0.007329 1.889175 1.880529 -0.038444 0.331780 1.893279 -0.263511 1.893718 -0.000002 16 H 15.856536 9.834763 15.819881 0.128703 1.158524 0.87269275E+01 0.86942411E+02 1.770679 1.688087 -1.273507 2.284053 0.995723 3.468983 9.560446 0.502084 1.224502 -0.721861 0.024336 0.020413 0.024729 0.040255 0.006112 0.008005 0.005988 0.003375 0.000116 -0.007303 -0.006355 0.013658 1.801319 1.837414 0.083640 0.290473 1.936809 0.257583 1.629735 0.000002 17 H 14.938827 6.418436 13.949162 0.123984 1.236346 0.92100254E+01 0.94215413E+02 1.927065 1.788484 -1.545399 2.145332 0.992174 3.888526 11.330065 0.459732 1.302389 -0.701645 0.005550 -0.031016 -0.000882 0.031521 -0.000031 -0.000888 0.007327 -0.003703 -0.003172 -0.006946 -0.001276 0.008222 2.014782 1.845379 -0.158712 0.189242 2.577002 0.218571 1.621965 0.000000 18 H 12.485012 9.600350 13.635499 0.148296 1.069138 0.77486209E+01 0.75469240E+02 1.737888 1.637107 -1.045944 2.410665 0.997688 3.324830 9.272748 0.484841 1.297063 -0.706510 -0.031633 0.016961 -0.012673 0.038065 -0.006494 0.007637 -0.003940 0.009800 -0.003895 -0.007495 -0.006211 0.013706 1.784022 2.096389 -0.358592 0.271147 1.807214 -0.029580 1.448463 0.000000 19 H 12.630543 5.131951 10.085476 0.112514 1.149429 0.82821825E+01 0.80083323E+02 1.658326 1.566628 -0.871150 2.457725 0.999289 3.197064 8.217043 0.570021 1.111267 -0.752112 0.030005 0.001801 -0.018447 0.035268 0.004792 -0.005064 0.007932 0.024520 0.025697 -0.020142 0.006525 0.013618 1.693006 2.126420 0.074644 -0.283310 1.309956 0.066580 1.642644 -0.000000 20 H 10.750786 4.356974 8.872645 0.117990 1.214230 0.87710504E+01 0.86536924E+02 1.765531 1.647477 -0.965350 2.424096 0.998485 3.267006 8.644524 0.534980 1.160429 -0.739702 0.004236 -0.017325 -0.036823 0.040915 0.000224 -0.008521 0.010110 0.018432 0.028257 -0.018186 0.000244 0.017942 1.823762 1.601487 0.017692 -0.055071 1.475316 0.352585 2.394482 0.000001 21 H 8.517331 4.942803 12.047881 0.112776 1.134599 0.82753137E+01 0.80981312E+02 1.730089 1.633162 -0.800660 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11.708481 0.110393 1.290037 0.10329730E+02 0.10627061E+03 1.865504 1.806616 -0.833940 2.478755 0.998943 3.379318 9.159317 0.502467 1.184879 -0.735153 0.020099 0.007160 -0.027021 0.034429 0.000875 -0.006950 -0.002007 -0.009155 0.005613 -0.009697 0.002368 0.007329 1.889183 2.012346 0.235866 -0.252714 1.605407 -0.028430 2.049797 -0.000004 25 H 23.331205 5.893715 4.397718 0.128703 1.158524 0.87269270E+01 0.86942410E+02 1.770680 1.688087 -1.273507 2.284053 0.995723 3.468983 9.560448 0.502084 1.224502 -0.721861 0.037668 0.008095 0.011662 0.040255 0.004871 0.005332 0.000988 0.016440 -0.015276 -0.007303 -0.006355 0.013658 1.801320 2.062419 0.187213 0.260649 1.587671 -0.145770 1.753869 0.000002 26 H 20.380228 6.369645 1.737211 0.123984 1.236343 0.92099964E+01 0.94215044E+02 1.927062 1.788482 -1.545397 2.145333 0.992174 3.888520 11.330044 0.459732 1.302389 -0.701645 -0.006857 0.009731 -0.029187 0.031521 -0.002506 0.006273 -0.002923 0.001522 -0.006919 -0.006946 -0.001276 0.008222 2.014779 1.950514 0.076491 0.313753 1.739895 -0.395819 2.353927 -0.000000 27 H 19.885028 3.867419 4.857757 0.148295 1.069140 0.77486387E+01 0.75469462E+02 1.737891 1.637110 -1.045945 2.410664 0.997688 3.324833 9.272761 0.484840 1.297064 -0.706510 -0.020382 -0.025112 0.020072 0.038065 0.006902 -0.007494 -0.005781 0.002905 -0.004869 -0.007495 -0.006211 0.013706 1.784025 1.714079 0.340635 -0.119724 1.848258 -0.416472 1.789737 -0.000000 28 H 15.703773 6.165066 1.722734 0.112514 1.149427 0.82821651E+01 0.80083115E+02 1.658324 1.566627 -0.871149 2.457725 0.999289 3.197061 8.217034 0.570021 1.111267 -0.752112 -0.001464 0.034436 0.007476 0.035268 -0.003096 0.001834 0.005952 -0.003697 -0.056399 -0.020142 0.006525 0.013618 1.693005 1.549161 0.048862 0.032235 2.226934 0.162567 1.302919 -0.000000 29 H 13.607314 5.124693 1.365641 0.117989 1.214233 0.87710808E+01 0.86537315E+02 1.765535 1.647482 -0.965352 2.424095 0.998485 3.267011 8.644547 0.534979 1.160431 -0.739701 -0.034052 0.022137 -0.004948 0.040915 -0.008204 0.002380 0.002014 -0.007931 -0.052944 -0.018186 0.000244 0.017942 1.823767 2.287550 -0.396971 0.025099 1.827999 0.025382 1.355752 0.000001 30 H 15.441431 1.680911 0.929730 0.112776 1.134601 0.82753275E+01 0.80981478E+02 1.730090 1.633162 -0.800664 2.498051 0.999539 3.285288 8.839529 0.517846 1.208662 -0.727558 -0.002875 -0.038442 -0.008381 0.039450 -0.003169 -0.000823 0.006903 -0.012082 -0.047422 -0.017332 0.001117 0.016214 1.769692 1.559460 0.129688 0.033175 2.310778 0.098995 1.438838 0.000000 31 H 17.486026 2.727943 1.085757 0.113998 1.135100 0.83518609E+01 0.81682022E+02 1.706015 1.622586 -0.807580 2.492691 0.999566 3.285557 8.754488 0.529785 1.182125 -0.733728 0.029719 -0.017667 -0.005109 0.034949 -0.004536 -0.005285 0.006624 0.001404 -0.057184 -0.021124 0.005020 0.016104 1.733334 2.093652 -0.287307 -0.074545 1.663744 0.049395 1.442607 0.000000 32 H 18.564792 5.542088 0.966726 0.109295 1.086084 0.80920747E+01 0.79930107E+02 1.770347 1.676772 -0.947210 2.420743 0.997708 3.623702 10.284998 0.475923 1.302924 -0.703450 0.017459 0.004410 -0.032050 0.036763 -0.009003 -0.002331 -0.003609 0.001437 0.004322 -0.011175 0.002773 0.008402 1.825578 1.937223 0.212454 -0.392572 1.448330 -0.119121 2.091180 -0.000002 33 H 17.813105 6.195884 2.197250 0.110394 1.290033 0.10329688E+02 0.10627008E+03 1.865500 1.806613 -0.833937 2.478757 0.998943 3.379311 9.159293 0.502468 1.184879 -0.735153 -0.011731 0.028554 0.015246 0.034429 -0.006290 0.000395 0.003170 -0.006516 0.013982 -0.009697 0.002368 0.007329 1.889179 1.859513 -0.088327 -0.000115 2.142331 0.340285 1.665693 -0.000004 34 H 20.330436 4.182053 11.861291 0.128703 1.158525 0.87269325E+01 0.86942475E+02 1.770680 1.688088 -1.273506 2.284054 0.995723 3.468982 9.560445 0.502084 1.224502 -0.721861 -0.029245 -0.027364 -0.004045 0.040255 0.010071 0.001900 0.002354 0.001677 -0.018611 -0.007303 -0.006355 0.013658 1.801320 1.984003 0.346130 -0.104603 1.729498 0.161593 1.690460 0.000002 35 H 23.790507 5.729093 10.577685 0.123984 1.236344 0.92100001E+01 0.94215098E+02 1.927063 1.788482 -1.545398 2.145332 0.992174 3.888523 11.330056 0.459732 1.302389 -0.701644 0.025102 -0.005114 -0.018366 0.031521 0.005341 -0.003355 -0.003161 0.005043 0.005592 -0.006946 -0.001276 0.008222 2.014779 2.297244 0.144959 -0.457589 1.712193 0.205050 2.034901 0.000000 36 H 22.072028 7.162243 13.929859 0.148295 1.069139 0.77486325E+01 0.75469396E+02 1.737891 1.637110 -1.045946 2.410664 0.997688 3.324834 9.272768 0.484840 1.297065 -0.706510 -0.000725 0.023254 0.030127 0.038065 0.000015 0.000162 0.009908 -0.012274 0.008087 -0.007495 -0.006211 0.013706 1.784025 1.576575 0.062923 -0.118882 1.685669 0.465978 2.089829 -0.000000 37 H 25.985774 9.858992 10.767492 0.112514 1.149428 0.82821712E+01 0.80083181E+02 1.658324 1.566626 -0.871150 2.457724 0.999289 3.197064 8.217040 0.570021 1.111266 -0.752112 -0.015245 0.009426 -0.030374 0.035268 0.008505 0.010613 -0.009363 -0.010408 0.014338 -0.020142 0.006525 0.013618 1.693004 1.539161 0.050996 0.377365 1.499706 -0.151820 2.040146 -0.000001 38 H 27.530628 11.424223 11.644140 0.117990 1.214228 0.87710305E+01 0.86536677E+02 1.765528 1.647475 -0.965349 2.424096 0.998485 3.267003 8.644513 0.534980 1.160429 -0.739702 0.013505 0.031338 -0.022574 0.040915 0.007248 0.005611 -0.012449 -0.011248 0.025861 -0.018186 0.000244 0.017942 1.823759 1.515720 0.293735 -0.031935 2.188767 -0.415871 1.766791 0.000001 39 H 28.024245 9.113030 14.779163 0.112776 1.134600 0.82753180E+01 0.80981365E+02 1.730090 1.633162 -0.800661 2.498052 0.999539 3.285285 8.839521 0.517846 1.208663 -0.727558 0.019099 -0.006521 0.033897 0.039450 0.003279 0.011563 -0.008993 -0.009127 0.020820 -0.017332 0.001117 0.016214 1.769692 1.636316 0.032816 0.352806 1.505935 -0.053413 2.166824 0.000000 40 H 26.671230 7.508108 13.833348 0.113998 1.135100 0.83518633E+01 0.81682060E+02 1.706016 1.622587 -0.807581 2.492690 0.999566 3.285557 8.754492 0.529784 1.182126 -0.733728 -0.004271 -0.031186 0.015185 0.034949 0.005389 0.010914 -0.008554 -0.023708 0.006514 -0.021124 0.005020 0.016104 1.733335 1.487507 0.148791 -0.019609 2.099683 -0.270245 1.612815 -0.000000 41 H 25.498111 6.895735 11.122977 0.109295 1.086083 0.80920695E+01 0.79930046E+02 1.770346 1.676771 -0.947210 2.420743 0.997708 3.623701 10.284996 0.475923 1.302925 -0.703449 0.017951 -0.028765 -0.014206 0.036763 -0.002552 -0.006904 -0.005259 -0.008720 0.002955 -0.011175 0.002774 0.008402 1.825577 1.705204 -0.188075 -0.107827 2.189673 0.419374 1.581854 -0.000002 42 H 24.616755 8.189557 10.886523 0.110394 1.290033 0.10329694E+02 0.10627016E+03 1.865502 1.806614 -0.833937 2.478757 0.998943 3.379312 9.159299 0.502467 1.184880 -0.735153 -0.015515 0.021090 -0.022358 0.034429 -0.005698 -0.001487 -0.006087 0.004327 -0.001771 -0.009697 0.002368 0.007329 1.889180 1.880534 -0.038444 0.331781 1.893284 -0.263512 1.893723 -0.000004 43 H 20.442416 12.391272 0.265407 0.128703 1.158523 0.87269207E+01 0.86942326E+02 1.770678 1.688086 -1.273506 2.284054 0.995723 3.468982 9.560442 0.502084 1.224502 -0.721861 -0.024336 -0.020413 -0.024729 0.040255 0.006112 0.008005 0.005988 0.003375 0.000116 -0.007303 -0.006355 0.013658 1.801318 1.837413 0.083640 0.290473 1.936808 0.257583 1.629734 0.000003 44 H 21.360125 15.807599 2.136126 0.123984 1.236344 0.92100081E+01 0.94215192E+02 1.927063 1.788483 -1.545398 2.145332 0.992174 3.888522 11.330051 0.459732 1.302389 -0.701645 -0.005550 0.031016 0.000882 0.031521 -0.000031 -0.000888 0.007327 -0.003703 -0.003172 -0.006946 -0.001276 0.008222 2.014780 1.845377 -0.158712 0.189242 2.577000 0.218571 1.621964 0.000000 45 H 23.813940 12.625685 2.449789 0.148295 1.069139 0.77486295E+01 0.75469348E+02 1.737890 1.637109 -1.045944 2.410664 0.997688 3.324832 9.272756 0.484841 1.297064 -0.706510 0.031633 -0.016961 0.012673 0.038065 -0.006494 0.007637 -0.003940 0.009800 -0.003895 -0.007495 -0.006211 0.013706 1.784023 2.096391 -0.358593 0.271147 1.807215 -0.029580 1.448464 0.000000 46 H 23.668409 17.094084 5.999812 0.112514 1.149423 0.82821285E+01 0.80082646E+02 1.658318 1.566621 -0.871148 2.457726 0.999289 3.197057 8.217009 0.570023 1.111264 -0.752113 -0.030005 -0.001801 0.018447 0.035268 0.004792 -0.005065 0.007932 0.024520 0.025697 -0.020142 0.006524 0.013618 1.692998 2.126408 0.074644 -0.283308 1.309950 0.066579 1.642636 -0.000000 47 H 25.548166 17.869061 7.212643 0.117990 1.214230 0.87710523E+01 0.86536950E+02 1.765531 1.647478 -0.965350 2.424096 0.998485 3.267006 8.644525 0.534980 1.160429 -0.739702 -0.004236 0.017325 0.036823 0.040915 0.000224 -0.008521 0.010110 0.018432 0.028257 -0.018186 0.000244 0.017942 1.823763 1.601488 0.017692 -0.055071 1.475316 0.352585 2.394483 0.000001 48 H 27.781621 17.283232 4.037407 0.112776 1.134601 0.82753255E+01 0.80981454E+02 1.730090 1.633162 -0.800662 2.498052 0.999539 3.285287 8.839526 0.517846 1.208662 -0.727558 0.035547 0.003299 -0.016789 0.039450 0.003375 -0.008218 0.003634 0.024766 0.021013 -0.017332 0.001117 0.016214 1.769692 2.260516 0.026774 -0.248997 1.446351 0.038294 1.602208 0.000000 49 H 25.919512 16.714634 2.808491 0.113998 1.135099 0.83518535E+01 0.81681934E+02 1.706015 1.622586 -0.807579 2.492691 0.999566 3.285554 8.754480 0.529784 1.182126 -0.733728 0.002224 -0.005931 -0.034370 0.034949 0.002668 -0.003081 0.003490 0.025898 0.045023 -0.021124 0.005020 0.016104 1.733334 1.519922 0.011331 0.002108 1.467493 0.164489 2.212586 0.000000 50 H 22.922569 16.927267 3.073899 0.109296 1.086082 0.80920589E+01 0.79929918E+02 1.770345 1.676770 -0.947210 2.420743 0.997708 3.623699 10.284990 0.475923 1.302925 -0.703449 -0.011866 0.026211 -0.022884 0.036763 -0.005529 -0.003128 0.001297 -0.010157 0.020126 -0.011175 0.002774 0.008402 1.825576 1.721437 -0.169493 0.395378 1.874003 -0.364558 1.881288 -0.000002 51 H 22.681989 16.060536 4.376807 0.110393 1.290035 0.10329703E+02 0.10627026E+03 1.865501 1.806613 -0.833940 2.478755 0.998943 3.379315 9.159301 0.502468 1.184878 -0.735153 -0.020099 -0.007160 0.027021 0.034429 0.000875 -0.006950 -0.002007 -0.009155 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11.451808 15.175182 -0.660834 37.544012 0.57337660E+03 0.13991103E+05 8.862621 7.371936 0.538201 2.195157 0.997986 28.930333 76.326731 0.706219 0.355430 -1.143162 -0.005620 -0.100989 -0.025447 0.104297 -0.057187 0.005887 -0.008141 0.079717 0.133967 -0.092183 0.037019 0.055164 10.097640 8.533092 2.401126 2.623126 7.867843 1.155915 13.891985 0.000004 183 O 29.119715 12.488029 13.266985 -0.658370 34.395450 0.50978794E+03 0.12100284E+05 8.334853 6.907467 0.468235 2.168184 0.998232 28.939444 75.732440 0.735226 0.350978 -1.144774 -0.001575 -0.069740 -0.079021 0.105406 0.002767 -0.047393 -0.058223 0.013032 -0.117651 -0.090136 0.017750 0.072386 9.773936 8.716398 4.608081 0.005388 12.912586 -1.769068 7.692825 0.000005 184 O 24.219101 7.287182 12.734723 -0.227080 27.088916 0.33636892E+03 0.71519184E+04 7.204132 5.578579 0.514206 2.282484 0.999306 22.778072 55.301089 0.830303 0.346947 -1.155127 -0.004872 -0.035639 -0.153226 0.157392 0.126910 -0.076735 -0.035838 0.209250 0.007443 -0.165718 -0.033902 0.199620 8.994260 13.472096 5.772486 -0.607309 7.740728 0.122992 5.769956 -0.000006 185 O 23.510787 10.324867 1.521186 -0.629076 36.743045 0.57519991E+03 0.14091350E+05 8.851733 7.494916 0.138325 2.079635 0.996864 28.673029 76.587167 0.682694 0.366223 -1.131052 -0.052030 0.048391 0.033941 0.078745 0.027979 -0.023673 -0.061720 0.079751 0.094719 -0.089459 0.006154 0.083305 10.175859 11.107947 -4.140829 1.561376 12.958411 -0.660250 6.461218 -0.000001 186 O 21.783840 10.275572 0.116618 -0.713740 39.752232 0.61891315E+03 0.15428051E+05 9.270710 7.689428 0.282209 2.092292 0.998540 30.198937 81.119334 0.685859 0.358253 -1.138353 0.039831 0.087548 0.041277 0.104666 0.042153 -0.027640 -0.021494 0.028163 0.154879 -0.070271 -0.003550 0.073821 11.132597 7.663624 1.656232 1.534978 16.383456 4.906080 9.350712 -0.000001 187 O 27.340989 19.390553 15.967061 -0.624797 32.206992 0.49641496E+03 0.11692193E+05 7.981444 6.832697 0.458388 2.185318 0.998056 28.016424 72.777319 0.737368 0.352672 -1.144631 0.039765 -0.052781 0.051511 0.083789 0.062962 -0.021895 0.012650 0.045421 0.073386 -0.084048 0.025590 0.058458 9.036054 12.775036 0.013562 3.100480 7.555776 0.599296 6.777349 -0.000002 188 O 19.308514 16.022827 0.730594 -0.753516 50.831302 0.81585902E+03 0.21817104E+05 11.009028 8.951611 -0.039055 1.967950 0.997926 32.132867 89.738690 0.621879 0.368314 -1.129186 0.045202 -0.102803 0.004422 0.112388 0.017673 -0.100615 -0.027066 -0.021446 0.100372 -0.102161 -0.014456 0.116618 13.373000 13.356263 -5.855130 0.399110 19.059494 -0.756222 7.703243 -0.000002 189 O 29.201689 17.630060 6.135251 -0.660834 37.544032 0.57337694E+03 0.13991113E+05 8.862625 7.371939 0.538199 2.195157 0.997986 28.930332 76.326737 0.706219 0.355430 -1.143162 -0.052197 0.020333 -0.087976 0.104297 -0.012005 -0.059619 -0.032624 -0.012938 -0.140749 -0.092183 0.037019 0.055164 10.097647 15.487743 -0.307710 -0.100318 7.035249 1.691534 7.769948 0.000004 190 O 27.939777 18.432431 7.715952 -0.658370 34.395501 0.50978885E+03 0.12100311E+05 8.334864 6.907475 0.468232 2.168183 0.998232 28.939452 75.732486 0.735225 0.350978 -1.144774 -0.086986 0.042632 -0.041549 0.105406 0.012487 -0.019965 0.029772 -0.127131 0.127660 -0.090136 0.017750 0.072386 9.773951 8.646109 1.481223 2.101690 7.222593 3.839838 13.453150 0.000004 191 O 23.813692 15.036415 2.941999 -0.227080 27.088901 0.33636867E+03 0.71519116E+04 7.204128 5.578576 0.514207 2.282484 0.999306 22.778069 55.301070 0.830304 0.346946 -1.155128 -0.141775 0.066896 0.014036 0.157392 0.034270 0.011377 0.156469 -0.131701 -0.222007 -0.165718 -0.033902 0.199620 8.994256 8.566472 3.731244 3.188454 10.941109 4.741933 7.475186 -0.000005 192 O 14.849959 18.816555 9.332202 -0.629075 36.743030 0.57519944E+03 0.14091336E+05 8.851730 7.494913 0.138326 2.079635 0.996864 28.673025 76.587154 0.682694 0.366223 -1.131052 0.018533 -0.067876 0.035358 0.078746 0.007198 -0.051854 0.064614 -0.044365 -0.031480 -0.089459 0.006154 0.083305 10.175856 7.767175 1.894221 -0.765244 10.044613 -4.573455 12.715781 -0.000001 193 O 12.862762 17.891977 9.724361 -0.713741 39.752254 0.61891344E+03 0.15428060E+05 9.270715 7.689430 0.282208 2.092292 0.998540 30.198939 81.119346 0.685859 0.358253 -1.138353 0.077402 0.005211 0.070261 0.104666 -0.024541 -0.017474 0.063574 0.003249 -0.054576 -0.070271 -0.003549 0.073821 11.132605 13.458031 -0.981936 5.872867 7.156365 -1.769974 12.783420 -0.000001 194 O 31.337019 14.701320 13.428803 -0.624797 32.206987 0.49641475E+03 0.11692187E+05 7.981442 6.832695 0.458387 2.185318 0.998056 28.016431 72.777338 0.737368 0.352672 -1.144632 0.046967 0.020672 -0.066236 0.083788 -0.007011 0.023659 0.062755 0.007391 -0.109949 -0.084048 0.025590 0.058458 9.036052 10.748240 3.983943 0.200641 9.236025 -1.175917 7.123892 0.000000 195 O 13.856744 14.605470 14.991810 -0.753516 50.831330 0.81585947E+03 0.21817119E+05 11.009033 8.951614 -0.039056 1.967950 0.997926 32.132869 89.738708 0.621878 0.368314 -1.129186 -0.004326 0.052958 -0.099035 0.112388 -0.069421 -0.007904 0.058188 -0.121816 0.041760 -0.102161 -0.014456 0.116618 13.373009 8.220487 1.170621 -0.124337 13.499313 -6.321052 18.399227 -0.000001 196 O 23.374579 20.854698 14.829349 -0.660833 37.544009 0.57337644E+03 0.13991097E+05 8.862620 7.371935 0.538201 2.195157 0.997986 28.930328 76.326712 0.706220 0.355430 -1.143162 -0.092503 -0.011387 0.046811 0.104297 -0.004741 0.000226 0.008002 -0.142254 0.125375 -0.092183 0.037019 0.055164 10.097641 9.949927 2.635216 0.899368 14.240363 -0.752035 6.102633 0.000005 197 O 24.361599 18.934092 15.097490 -0.658370 34.395525 0.50978926E+03 0.12100324E+05 8.334871 6.907480 0.468230 2.168183 0.998232 28.939448 75.732499 0.735224 0.350978 -1.144774 -0.062832 -0.065591 0.053482 0.105406 -0.067570 0.029497 0.005267 0.060691 0.073912 -0.090136 0.017750 0.072386 9.773959 15.777235 -1.180613 1.445416 7.993408 0.104441 5.551236 0.000004 198 O 17.501335 17.803287 13.363657 -0.227080 27.088931 0.33636914E+03 0.71519242E+04 7.204134 5.578580 0.514205 2.282484 0.999306 22.778079 55.301107 0.830304 0.346946 -1.155128 -0.033958 -0.141843 0.059158 0.157392 -0.013709 0.172086 -0.055281 0.072999 -0.021990 -0.165718 -0.033902 0.199620 8.994264 13.600282 1.625475 5.473220 5.595563 0.066800 7.786947 -0.000005 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is -0.000000 The total net atomic charge of the unit cell is -0.000000 Accuracy of reproducing the electrostatic potential in the unit cell: The inner radius (bohr) = 5.0000 The outer radius (bohr) = 12.0000 Valid grid points have density less than (e/(bohr^3)) = 0.0001 The number of valid grid points were= 731957 The rms potential error without charges in kcal/mol is= 5.15789 The rms potential error with partial charges in kcal/mol is= 1.46143 The RRMSE value at monopole order= 0.28334 The rms potential error with partial charges and cloud penetration in kcal/mol is= 1.45567 The RRMSE value at monopole order with cloud penetration is= 0.28222 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.52703 The RRMSE value at dipole order= 0.10218 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.51598 The RRMSE value at dipole order with cloud penetration= 0.10004 ****************************************************** 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.