128 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 13.509500 0.000000 0.000000 }, { 0.000000 14.535600 0.000000 }, { -2.548559 -7.267819 14.311793 }] La 5.248339 10.383572 5.175287 1.907507 La -1.042148 3.115766 9.136506 1.908047 La 5.712602 -3.115791 9.136506 1.907507 La 12.003089 4.152015 5.175287 1.908047 H 7.482577 9.510642 0.775699 0.118761 H 6.059967 2.694883 13.126777 0.115751 H 5.733643 6.612226 13.813743 0.118901 H 7.220029 13.426532 1.514188 0.118832 H 6.754304 4.215309 11.306316 0.073399 H 6.074476 7.833222 9.714845 0.137093 H 8.582565 4.719696 10.135612 0.131418 H 8.208353 6.543918 6.554801 0.127231 H 10.233114 2.242825 13.536094 0.118085 H 11.655724 9.962699 1.185016 0.115509 H 11.982048 13.880044 0.498050 0.118768 H 10.495662 6.158717 12.797605 0.118536 H 10.961387 11.483120 3.005477 0.074224 H 11.641215 0.565429 4.596948 0.138924 H 9.133126 11.987504 4.176181 0.130118 H 9.507338 -0.723883 7.756992 0.126821 H 3.478364 -2.242861 13.536094 0.118762 H 4.900974 4.572898 1.185016 0.115751 H 5.227298 0.655555 0.498050 0.118901 H 3.740912 -6.158751 12.797605 0.118832 H 4.206637 3.052472 3.005477 0.073399 H 4.886465 -0.565441 4.596948 0.137093 H 2.378376 2.548085 4.176181 0.131418 H 2.752588 0.723863 7.756992 0.127231 H 0.727827 5.024956 0.775699 0.118085 H -0.694783 -2.694918 13.126777 0.115509 H -1.021107 -6.612263 13.813743 0.118768 H 0.465279 1.109064 1.514188 0.118535 H -0.000446 -4.215339 11.306316 0.074224 H -0.680274 6.702352 9.714845 0.138924 H 1.827815 -4.719723 10.135612 0.130118 H 1.453603 7.991664 6.554801 0.126821 C 6.542853 11.145895 2.661707 0.583763 C 7.257673 11.432248 1.371070 -0.019561 C 7.659137 10.391500 0.535261 -0.102942 C 5.769604 3.395498 13.664900 -0.151645 C 5.999178 4.696435 13.278482 0.088245 C 5.587289 5.732822 14.074217 -0.121868 C 7.493849 12.724463 0.970340 -0.097852 C 6.571918 4.931913 11.936035 0.075372 C 6.424095 8.385578 7.121834 0.626242 C 7.037910 7.337560 7.999147 -0.020871 C 6.669623 7.225634 9.339017 -0.182891 C 7.209566 6.187791 10.115289 0.227180 C 8.185600 5.363624 9.595771 -0.192839 C 8.582971 5.495899 8.251894 -0.013638 C 7.979507 6.472693 7.453009 -0.128816 C 9.646332 4.603414 7.712339 0.656243 C 11.172838 3.878083 11.650086 0.585609 C 10.458018 4.164432 12.940723 -0.018832 C 10.056554 3.123682 13.776532 -0.100297 C 11.946087 10.663315 0.646893 -0.153180 C 11.716513 11.964251 1.033311 0.087795 C 12.128402 13.000640 0.237576 -0.121462 C 10.221842 5.456647 13.341453 -0.097621 C 11.143773 12.199726 2.375758 0.074596 C 11.291596 1.117778 7.189959 0.625560 C 10.677781 0.069762 6.312646 -0.020465 C 11.046068 -0.042160 4.972776 -0.185350 C 10.506125 -1.080001 4.196504 0.226724 C 9.530091 -1.904170 4.716022 -0.191298 C 9.132720 -1.771898 6.059899 -0.012750 C 9.736184 -0.795106 6.858784 -0.127530 C 8.069359 -2.664384 6.599454 0.653090 C 4.418088 -3.878114 11.650086 0.583763 C 3.703268 -4.164467 12.940723 -0.019561 C 3.301804 -3.123719 13.776532 -0.102942 C 5.191337 3.872283 0.646893 -0.151645 C 4.961763 2.571346 1.033311 0.088245 C 5.373652 1.534959 0.237576 -0.121868 C 3.467092 -5.456682 13.341453 -0.097852 C 4.389023 2.335868 2.375758 0.075372 C 4.536846 -1.117797 7.189959 0.626242 C 3.923031 -0.069779 6.312646 -0.020871 C 4.291318 0.042147 4.972776 -0.182892 C 3.751375 1.079990 4.196504 0.227180 C 2.775341 1.904157 4.716022 -0.192839 C 2.377970 1.771882 6.059899 -0.013638 C 2.981434 0.795088 6.858784 -0.128815 C 1.314609 2.664367 6.599454 0.656243 C -0.211897 3.389698 2.661707 0.585609 C 0.502923 3.103349 1.371070 -0.018832 C 0.904387 4.144099 0.535261 -0.100297 C -0.985146 -3.395534 13.664900 -0.153181 C -0.755572 -4.696470 13.278482 0.087795 C -1.167461 -5.732859 14.074217 -0.121462 C 0.739099 1.811134 0.970340 -0.097621 C -0.182832 -4.931945 11.936035 0.074596 C -0.330655 6.150003 7.121834 0.625560 C 0.283160 7.198019 7.999147 -0.020465 C -0.085127 7.309941 9.339017 -0.185350 C 0.454816 8.347782 10.115289 0.226724 C 1.430850 9.171951 9.595771 -0.191299 C 1.828221 9.039679 8.251894 -0.012750 C 1.224757 8.062887 7.453009 -0.127530 C 2.891582 9.932165 7.712339 0.653089 N 6.724358 6.078773 11.451724 -0.286124 N 10.991333 -1.189016 2.860069 -0.286314 N 4.236583 1.189008 2.860069 -0.286124 N -0.030392 8.456797 11.451724 -0.286314 O 6.387630 9.933625 2.971987 -0.637305 O 6.133790 12.079079 3.373290 -0.604082 O 6.432625 8.237317 5.890448 -0.561317 O 5.891607 9.420512 7.676846 -0.704157 O 10.174066 3.780698 8.504067 -0.615324 O 9.962853 4.732783 6.503851 -0.664776 O 11.328061 2.665814 11.339806 -0.637774 O -1.927599 4.811269 10.938503 -0.606158 O 11.283066 0.969513 8.421345 -0.560466 O 11.824084 2.152714 6.634947 -0.704608 O 7.541625 11.048502 5.807726 -0.614622 O 7.752838 -2.535019 7.807942 -0.663607 O 4.573311 -2.665844 11.339806 -0.637306 O 4.827151 -4.811298 10.938503 -0.604082 O 4.528316 -0.969536 8.421345 -0.561318 O 5.069334 -2.152731 6.634947 -0.704157 O 0.786875 3.487083 5.807726 -0.615324 O 0.998088 2.534998 7.807942 -0.664776 O -0.367120 4.601967 2.971987 -0.637774 O -0.620960 2.456512 3.373290 -0.606158 O -0.322125 6.298268 5.890448 -0.560466 O -0.863143 5.115067 7.676846 -0.704608 O 3.419316 -3.780721 8.504067 -0.614622 O 3.208103 9.802800 6.503851 -0.663607 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 La 5.248339 10.383572 5.175287 1.907507 189.792164 0.50718250E+04 0.20036012E+06 23.715635 20.795691 1.588154 2.090050 0.999335 103.039166 281.378864 0.484892 0.319752 -1.250371 -0.002969 -0.003945 -0.013978 0.014825 0.017960 0.151656 0.083716 0.048114 -0.397507 -0.226253 0.037734 0.188519 27.825925 26.169314 3.375276 -6.689060 24.743824 -8.149874 32.564639 0.000080 2 La -1.042148 3.115766 9.136506 1.908047 189.661637 0.50671276E+04 0.20012550E+06 23.703694 20.784931 1.586586 2.089743 0.999356 103.010221 281.253009 0.485064 0.319718 -1.250422 0.003040 -0.003196 0.013859 0.014544 -0.018471 0.151318 -0.083228 0.046846 -0.399408 -0.226184 0.038002 0.188182 27.813022 26.156116 -3.376022 -6.688359 24.732313 8.149661 32.550637 0.000084 3 La 5.712602 -3.115791 9.136506 1.907507 189.792139 0.50718239E+04 0.20036006E+06 23.715633 20.795690 1.588154 2.090050 0.999335 103.039150 281.378813 0.484892 0.319752 -1.250371 0.002969 0.003944 0.013979 0.014825 0.017959 0.151656 0.083715 0.048112 -0.397508 -0.226253 0.037735 0.188518 27.825925 26.169314 3.375277 -6.689061 24.743823 -8.149875 32.564638 0.000073 4 La 12.003089 4.152015 5.175287 1.908047 189.661723 0.50671307E+04 0.20012565E+06 23.703701 20.784937 1.586587 2.089743 0.999356 103.010242 281.253095 0.485064 0.319718 -1.250422 -0.003040 0.003197 -0.013858 0.014544 -0.018472 0.151319 -0.083229 0.046847 -0.399407 -0.226184 0.038001 0.188183 27.813030 26.156123 -3.376022 -6.688361 24.732321 8.149662 32.550646 0.000078 5 H 7.482577 9.510642 0.775699 0.118761 1.145579 0.82105277E+01 0.79612768E+02 1.687213 1.584259 -0.913177 2.447312 0.998852 3.228656 8.445815 0.551038 1.146338 -0.742594 -0.007889 -0.039078 0.008789 0.040824 -0.000063 -0.007097 0.003605 -0.029713 -0.012928 -0.016840 -0.000816 0.017657 1.731117 1.416204 0.215014 -0.126218 2.221679 -0.223533 1.555467 0.000002 6 H 6.059967 2.694883 13.126777 0.115751 1.159799 0.84534761E+01 0.82560521E+02 1.704730 1.612105 -0.891592 2.457607 0.998832 3.230049 8.477327 0.543984 1.152876 -0.741608 0.010852 -0.030567 -0.017050 0.036644 -0.000802 -0.010217 0.002095 -0.028103 -0.003822 -0.019231 0.004077 0.015155 1.732369 1.475205 -0.146499 -0.204940 1.940727 0.352843 1.781176 0.000003 7 H 5.733643 6.612226 13.813743 0.118901 1.249823 0.95616311E+01 0.97781171E+02 1.891511 1.791670 -1.139483 2.341311 0.996519 3.581949 10.110210 0.475737 1.258970 -0.714503 0.005080 0.035175 -0.005135 0.035909 0.000548 -0.000876 0.007236 -0.023725 -0.023413 -0.010274 -0.007538 0.017812 1.908864 1.599387 0.016526 -0.118448 2.354726 -0.309707 1.772480 -0.000001 8 H 7.220029 13.426532 1.514188 0.118832 1.129545 0.83638278E+01 0.82788450E+02 1.778730 1.683251 -0.951816 2.432275 0.998401 3.429667 9.550636 0.487099 1.270352 -0.712285 -0.009902 0.030875 0.023300 0.039928 0.000892 -0.004240 0.005036 -0.024496 -0.002729 -0.013498 -0.000874 0.014372 1.809384 1.592270 -0.281378 -0.241384 1.949108 0.328338 1.886775 -0.000000 9 H 6.754304 4.215309 11.306316 0.073399 1.502873 0.12472592E+02 0.13464331E+03 2.039766 1.961817 -1.182957 2.284982 0.997184 3.837604 10.689889 0.490328 1.157156 -0.738774 0.006064 -0.017008 -0.035432 0.039767 0.000319 -0.001770 0.003920 -0.005914 0.019909 -0.006649 -0.001893 0.008542 2.074288 1.731495 -0.069600 -0.337138 2.102451 0.309227 2.388918 0.000001 10 H 6.074476 7.833222 9.714845 0.137093 1.074522 0.76878669E+01 0.75668648E+02 1.806441 1.674775 -1.392364 2.234176 0.993159 3.720641 10.865274 0.454839 1.368165 -0.688502 -0.026644 0.021313 0.015917 0.037650 -0.006024 -0.002199 0.001678 0.009485 -0.006187 -0.006708 -0.002635 0.009344 1.875094 1.910215 -0.559746 -0.255613 2.002141 0.137387 1.712925 0.000000 11 H 8.582565 4.719696 10.135612 0.131418 1.090782 0.82076212E+01 0.81789243E+02 1.800738 1.712982 -1.349125 2.252592 0.993500 3.690989 10.704976 0.458467 1.340662 -0.694774 0.019573 -0.023177 0.020461 0.036592 -0.006720 0.004653 -0.005560 -0.009352 0.011448 -0.010311 -0.001970 0.012281 1.838408 1.808737 -0.342144 0.112378 1.762792 -0.315527 1.943696 0.000001 12 H 8.208353 6.543918 6.554801 0.127231 1.192008 0.90797847E+01 0.91194552E+02 1.794678 1.714740 -1.282197 2.280243 0.995304 3.469621 9.544870 0.502181 1.214374 -0.724662 0.008480 0.003407 -0.038905 0.039964 0.001092 -0.004851 -0.003483 -0.005352 0.036453 -0.009839 -0.004144 0.013983 1.813073 1.615618 -0.153569 -0.190838 1.597311 -0.093407 2.226290 0.000001 13 H 10.233114 2.242825 13.536094 0.118085 1.149504 0.82449608E+01 0.80047060E+02 1.693080 1.589181 -0.925251 2.442462 0.998771 3.232080 8.465857 0.549237 1.148654 -0.742064 0.007111 -0.038860 -0.008731 0.040458 -0.000237 -0.007103 -0.003459 -0.030255 -0.012650 -0.017079 -0.000727 0.017806 1.737401 1.420410 -0.216435 -0.126955 2.231357 0.225064 1.560436 0.000002 14 H 11.655724 9.962699 1.185016 0.115509 1.155737 0.84156399E+01 0.82069465E+02 1.697483 1.605883 -0.872358 2.465352 0.999024 3.227841 8.455366 0.546563 1.149137 -0.742476 -0.011388 -0.031019 0.017334 0.037314 0.000774 -0.009884 -0.002095 -0.027676 -0.004222 -0.018767 0.003771 0.014996 1.724773 1.469640 0.145242 -0.203365 1.931447 -0.349962 1.773232 0.000003 15 H 11.982048 13.880044 0.498050 0.118768 1.241681 0.94814487E+01 0.96717123E+02 1.879749 1.781370 -1.112681 2.352634 0.996828 3.571243 10.053657 0.478423 1.255061 -0.715356 -0.005695 0.035787 0.004989 0.036579 -0.000304 -0.000885 -0.007122 -0.023366 -0.022970 -0.010066 -0.007460 0.017526 1.896784 1.590717 -0.016333 -0.117233 2.337759 0.306501 1.761875 -0.000001 16 H 10.495662 6.158717 12.797605 0.118536 1.128864 0.83588759E+01 0.82745398E+02 1.779956 1.684286 -0.957046 2.430744 0.998405 3.429777 9.558157 0.486178 1.272668 -0.711804 0.010245 0.031302 -0.023343 0.040369 -0.001005 -0.004235 -0.004952 -0.024254 -0.001733 -0.013512 -0.000583 0.014094 1.810682 1.593290 0.281649 -0.241683 1.950592 -0.328764 1.888165 -0.000000 17 H 10.961387 11.483120 3.005477 0.074224 1.495997 0.12399728E+02 0.13364908E+03 2.032697 1.955387 -1.168871 2.290951 0.997265 3.829025 10.654664 0.491437 1.156337 -0.738969 -0.006660 -0.016731 0.035107 0.039456 -0.000562 -0.001785 -0.004055 -0.005556 0.020603 -0.006695 -0.002076 0.008771 2.066974 1.726139 0.069215 -0.335251 2.094976 -0.307603 2.379806 0.000001 18 H 11.641215 0.565429 4.596948 0.138924 1.072780 0.76758150E+01 0.75558401E+02 1.808256 1.676319 -1.408288 2.228382 0.992960 3.721213 10.885420 0.453240 1.372840 -0.687569 0.026012 0.021011 -0.015526 0.036867 0.006077 -0.002120 -0.001878 0.009838 -0.005968 -0.006960 -0.002502 0.009462 1.877075 1.912213 0.560645 -0.255999 2.004334 -0.137571 1.714678 0.000000 19 H 9.133126 11.987504 4.176181 0.130118 1.093068 0.82278558E+01 0.82032462E+02 1.802450 1.714460 -1.342748 2.254882 0.993398 3.695032 10.715618 0.458572 1.339675 -0.694978 -0.020059 -0.023179 -0.020934 0.037119 0.006708 0.004426 0.005503 -0.009607 0.011586 -0.010360 -0.001795 0.012154 1.840224 1.810464 0.342771 0.112628 1.764570 0.316026 1.945638 0.000001 20 H 9.507338 -0.723883 7.756992 0.126821 1.195933 0.91173782E+01 0.91673747E+02 1.799282 1.718805 -1.286715 2.277906 0.995268 3.474755 9.566675 0.501322 1.215107 -0.724498 -0.008390 0.002847 0.038902 0.039898 -0.001188 -0.004870 0.003752 -0.005453 0.036146 -0.009855 -0.004166 0.014020 1.817826 1.619451 0.154228 -0.191782 1.601022 0.093802 2.233005 0.000001 21 H 3.478364 -2.242861 13.536094 0.118762 1.145577 0.82105091E+01 0.79612538E+02 1.687210 1.584257 -0.913176 2.447313 0.998852 3.228653 8.445803 0.551039 1.146337 -0.742594 0.007889 0.039078 -0.008789 0.040824 -0.000063 -0.007097 0.003605 -0.029713 -0.012928 -0.016840 -0.000816 0.017657 1.731114 1.416202 0.215014 -0.126218 2.221675 -0.223532 1.555465 0.000002 22 H 4.900974 4.572898 1.185016 0.115751 1.159799 0.84534707E+01 0.82560451E+02 1.704729 1.612104 -0.891593 2.457607 0.998832 3.230048 8.477322 0.543985 1.152876 -0.741608 -0.010852 0.030567 0.017050 0.036644 -0.000802 -0.010217 0.002095 -0.028103 -0.003822 -0.019231 0.004077 0.015155 1.732368 1.475204 -0.146499 -0.204940 1.940726 0.352843 1.781175 0.000003 23 H 5.227298 0.655555 0.498050 0.118901 1.249823 0.95616326E+01 0.97781200E+02 1.891512 1.791671 -1.139483 2.341311 0.996519 3.581949 10.110214 0.475737 1.258971 -0.714503 -0.005080 -0.035175 0.005135 0.035909 0.000548 -0.000876 0.007236 -0.023725 -0.023413 -0.010274 -0.007538 0.017812 1.908865 1.599388 0.016526 -0.118448 2.354728 -0.309708 1.772480 -0.000001 24 H 3.740912 -6.158751 12.797605 0.118832 1.129545 0.83638290E+01 0.82788467E+02 1.778731 1.683252 -0.951817 2.432275 0.998401 3.429667 9.550637 0.487099 1.270352 -0.712285 0.009902 -0.030875 -0.023300 0.039928 0.000892 -0.004240 0.005036 -0.024496 -0.002729 -0.013498 -0.000874 0.014372 1.809385 1.592270 -0.281378 -0.241384 1.949109 0.328338 1.886776 -0.000000 25 H 4.206637 3.052472 3.005477 0.073399 1.502872 0.12472584E+02 0.13464318E+03 2.039765 1.961816 -1.182957 2.284981 0.997184 3.837603 10.689882 0.490328 1.157155 -0.738774 -0.006064 0.017008 0.035432 0.039767 0.000319 -0.001770 0.003920 -0.005914 0.019909 -0.006649 -0.001893 0.008542 2.074286 1.731494 -0.069600 -0.337138 2.102449 0.309226 2.388916 0.000001 26 H 4.886465 -0.565441 4.596948 0.137093 1.074521 0.76878618E+01 0.75668589E+02 1.806441 1.674775 -1.392363 2.234176 0.993159 3.720640 10.865272 0.454839 1.368165 -0.688502 0.026645 -0.021313 -0.015917 0.037650 -0.006024 -0.002199 0.001678 0.009485 -0.006187 -0.006708 -0.002635 0.009344 1.875093 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2.000611 0.999167 21.855412 61.262839 0.619590 0.480780 -1.013612 0.043631 0.047572 -0.032892 0.072447 -0.094306 0.037723 -0.014987 -0.037345 -0.089708 -0.088554 -0.031083 0.119638 8.991234 10.168918 4.512372 -2.403202 8.150361 -0.797294 8.654423 0.000000 101 N 6.724358 6.078773 11.451724 -0.286124 43.741206 0.50058713E+03 0.11939298E+05 10.339585 7.166036 0.381051 2.120007 0.999782 28.477073 77.024704 0.667571 0.384689 -1.108388 0.043995 -0.159414 -0.115708 0.201834 0.038702 0.022146 -0.144578 0.244377 0.178477 -0.231448 0.098424 0.133024 13.470506 7.881381 1.871405 -5.374744 10.504367 -7.166523 22.025771 -0.000003 102 N 10.991333 -1.189016 2.860069 -0.286314 43.740558 0.50046764E+03 0.11935616E+05 10.339511 7.164657 0.382897 2.120501 0.999790 28.475490 77.015230 0.667715 0.384633 -1.108439 -0.044872 -0.159455 0.115447 0.201909 -0.037873 0.022299 0.145000 0.243527 0.176485 -0.231151 0.098102 0.133049 13.472913 7.882130 -1.872324 -5.376396 10.503940 7.169367 22.032668 -0.000003 103 N 4.236583 1.189008 2.860069 -0.286124 43.741210 0.50058716E+03 0.11939298E+05 10.339586 7.166036 0.381051 2.120007 0.999782 28.477073 77.024706 0.667571 0.384689 -1.108388 -0.043995 0.159414 0.115708 0.201834 0.038702 0.022146 -0.144578 0.244377 0.178477 -0.231448 0.098424 0.133024 13.470508 7.881382 1.871405 -5.374745 10.504367 -7.166523 22.025775 -0.000003 104 N -0.030392 8.456797 11.451724 -0.286314 43.740567 0.50046779E+03 0.11935621E+05 10.339512 7.164658 0.382896 2.120501 0.999790 28.475494 77.015244 0.667715 0.384633 -1.108439 0.044872 0.159455 -0.115447 0.201909 -0.037873 0.022299 0.145000 0.243527 0.176485 -0.231151 0.098102 0.133049 13.472914 7.882132 -1.872324 -5.376397 10.503940 7.169366 22.032670 -0.000003 105 O 6.387630 9.933625 2.971987 -0.637305 31.124401 0.47110825E+03 0.10942552E+05 7.700413 6.578063 0.610848 2.224252 0.998190 28.188248 72.511877 0.765599 0.344434 -1.152402 0.065474 0.009025 -0.049113 0.082343 0.011167 0.038615 -0.043893 -0.047380 -0.077671 -0.073488 0.013165 0.060323 8.532365 5.723446 1.518948 -1.528971 10.819055 -2.768969 9.054595 0.000001 106 O 6.133790 12.079079 3.373290 -0.604082 34.452196 0.52897839E+03 0.12658874E+05 8.376673 7.101592 0.640337 2.246386 0.997323 28.088565 73.551452 0.715887 0.357524 -1.140708 0.052395 0.028901 -0.039480 0.071688 -0.029899 0.031743 0.064069 0.025196 -0.010128 -0.089575 0.032302 0.057273 9.238716 7.662788 -2.033655 -3.064217 8.802704 2.389692 11.250657 -0.000004 107 O 6.432625 8.237317 5.890448 -0.561317 27.753083 0.42535525E+03 0.96362746E+04 7.158114 6.289959 0.601239 2.253091 0.997550 26.760117 68.113134 0.775128 0.348799 -1.148114 0.050134 -0.030468 0.019792 0.061915 0.046206 -0.010442 -0.001991 0.083694 0.107861 -0.080366 0.029021 0.051345 7.710289 5.194023 -0.690029 0.574583 6.939921 -1.317635 10.996923 0.000000 108 O 5.891607 9.420512 7.676846 -0.704157 49.366884 0.80007879E+03 0.21249558E+05 10.790778 8.855832 -0.091784 1.975453 0.995614 31.004135 85.745191 0.627381 0.367585 -1.131944 -0.001072 -0.089331 -0.003102 0.089392 0.017526 -0.037714 0.028787 0.034794 -0.182590 -0.083771 0.022498 0.061273 12.638708 11.359030 -5.771164 -1.246751 17.790651 0.205610 8.766442 -0.000003 109 O 10.174066 3.780698 8.504067 -0.615324 36.508549 0.58974580E+03 0.14539142E+05 8.826888 7.608912 0.105253 2.074077 0.995135 28.646550 76.774738 0.674871 0.368139 -1.129504 -0.063449 0.008822 -0.021602 0.067603 0.040332 0.051832 -0.015399 -0.048083 -0.061200 -0.082336 0.022301 0.060035 9.744377 10.641239 -4.355233 1.140548 10.448473 -1.105126 8.143420 -0.000003 110 O 9.962853 4.732783 6.503851 -0.664776 33.112550 0.51601053E+03 0.12253447E+05 8.047498 6.899729 0.505977 2.182038 0.998687 28.669364 74.410915 0.745538 0.345969 -1.151871 -0.053178 0.008015 0.066518 0.085538 0.060900 -0.009185 0.012484 -0.001117 0.057767 -0.073071 0.021606 0.051465 9.001953 9.158748 -1.634179 -3.672733 6.322982 1.497960 11.524130 -0.000005 111 O 11.328061 2.665814 11.339806 -0.637774 31.134007 0.47130303E+03 0.10948197E+05 7.701914 6.579435 0.607347 2.223420 0.998231 28.192647 72.526664 0.765518 0.344436 -1.152402 -0.064870 0.008336 0.049153 0.081815 -0.010794 0.038712 0.043838 -0.046808 -0.074653 -0.072972 0.012919 0.060052 8.533812 5.724223 -1.518907 -1.529194 10.821425 2.768940 9.055789 0.000000 112 O -1.927599 4.811269 10.938503 -0.606158 34.537262 0.53061727E+03 0.12708557E+05 8.392212 7.113998 0.634207 2.244014 0.997273 28.121629 73.680456 0.715013 0.357666 -1.140537 -0.051223 0.030583 0.038750 0.071139 0.028348 0.032098 -0.063038 0.026289 -0.009601 -0.088219 0.031812 0.056407 9.256745 7.677299 2.037620 -3.072117 8.818373 -2.393890 11.274562 -0.000004 113 O 11.283066 0.969513 8.421345 -0.560466 27.741907 0.42513192E+03 0.96300708E+04 7.156861 6.288932 0.604239 2.253962 0.997476 26.751616 68.090227 0.775067 0.348868 -1.148043 -0.050130 -0.030514 -0.020956 0.062316 -0.046360 -0.010997 0.001976 0.083983 0.108561 -0.080704 0.028750 0.051954 7.708906 5.193133 0.689806 0.574409 6.938237 1.317421 10.995347 0.000001 114 O 11.824084 2.152714 6.634947 -0.704608 49.372970 0.80017585E+03 0.21251850E+05 10.789205 8.854647 -0.087717 1.976527 0.995652 31.008026 85.743107 0.627634 0.367442 -1.132104 0.000809 -0.088886 0.003777 0.088970 -0.018327 -0.037796 -0.028752 0.036402 -0.178897 -0.083098 0.021290 0.061808 12.636596 11.356962 5.769636 -1.246282 17.787387 -0.205184 8.765440 -0.000004 115 O 7.541625 11.048502 5.807726 -0.614622 36.525118 0.59008344E+03 0.14550394E+05 8.832120 7.613311 0.106399 2.074462 0.995153 28.647223 76.798854 0.674341 0.368354 -1.129273 0.064428 0.009543 0.021948 0.068729 -0.039228 0.052582 0.015886 -0.049126 -0.062912 -0.083006 0.023566 0.059440 9.750221 10.648040 4.358099 1.140570 10.454657 1.105424 8.147964 -0.000003 116 O 7.752838 -2.535019 7.807942 -0.663607 33.086470 0.51552355E+03 0.12238951E+05 8.043170 6.896542 0.513642 2.184673 0.998673 28.657332 74.369929 0.745701 0.345976 -1.151870 0.053518 0.007738 -0.067027 0.086120 -0.062237 -0.009956 -0.012264 -0.000862 0.058994 -0.074686 0.022188 0.052498 8.996355 9.152276 1.632217 -3.669261 6.319411 -1.495901 11.517378 -0.000005 117 O 4.573311 -2.665844 11.339806 -0.637306 31.124422 0.47110863E+03 0.10942564E+05 7.700417 6.578066 0.610848 2.224252 0.998190 28.188254 72.511904 0.765599 0.344435 -1.152402 -0.065474 -0.009024 0.049113 0.082343 0.011167 0.038615 -0.043893 -0.047381 -0.077671 -0.073488 0.013165 0.060324 8.532370 5.723449 1.518949 -1.528972 10.819061 -2.768972 9.054601 0.000001 118 O 4.827151 -4.811298 10.938503 -0.604082 34.452198 0.52897843E+03 0.12658875E+05 8.376673 7.101592 0.640337 2.246386 0.997323 28.088567 73.551457 0.715887 0.357524 -1.140708 -0.052395 -0.028901 0.039480 0.071688 -0.029899 0.031743 0.064069 0.025196 -0.010128 -0.089575 0.032302 0.057273 9.238716 7.662788 -2.033655 -3.064217 8.802704 2.389692 11.250657 -0.000004 119 O 4.528316 -0.969536 8.421345 -0.561318 27.753105 0.42535566E+03 0.96362865E+04 7.158119 6.289963 0.601238 2.253091 0.997550 26.760122 68.113161 0.775128 0.348799 -1.148114 -0.050134 0.030468 -0.019792 0.061915 0.046206 -0.010442 -0.001991 0.083693 0.107861 -0.080366 0.029021 0.051345 7.710295 5.194027 -0.690030 0.574584 6.939926 -1.317637 10.996931 0.000001 120 O 5.069334 -2.152731 6.634947 -0.704157 49.366891 0.80007892E+03 0.21249563E+05 10.790780 8.855833 -0.091784 1.975453 0.995614 31.004137 85.745201 0.627381 0.367585 -1.131944 0.001072 0.089331 0.003102 0.089392 0.017526 -0.037714 0.028787 0.034794 -0.182590 -0.083771 0.022498 0.061273 12.638709 11.359032 -5.771165 -1.246752 17.790653 0.205611 8.766443 -0.000003 121 O 0.786875 3.487083 5.807726 -0.615324 36.508539 0.58974559E+03 0.14539136E+05 8.826886 7.608910 0.105253 2.074077 0.995135 28.646547 76.774724 0.674871 0.368139 -1.129504 0.063448 -0.008822 0.021603 0.067603 0.040332 0.051832 -0.015399 -0.048083 -0.061200 -0.082336 0.022301 0.060035 9.744375 10.641236 -4.355232 1.140549 10.448471 -1.105126 8.143418 -0.000003 122 O 0.998088 2.534998 7.807942 -0.664776 33.112559 0.51601069E+03 0.12253452E+05 8.047500 6.899730 0.505977 2.182037 0.998687 28.669367 74.410927 0.745538 0.345969 -1.151871 0.053178 -0.008016 -0.066518 0.085538 0.060900 -0.009185 0.012484 -0.001117 0.057767 -0.073071 0.021605 0.051465 9.001955 9.158750 -1.634180 -3.672734 6.322983 1.497961 11.524132 -0.000005 123 O -0.367120 4.601967 2.971987 -0.637774 31.134008 0.47130305E+03 0.10948197E+05 7.701915 6.579435 0.607348 2.223420 0.998231 28.192646 72.526663 0.765518 0.344436 -1.152402 0.064870 -0.008336 -0.049153 0.081815 -0.010794 0.038712 0.043838 -0.046808 -0.074653 -0.072971 0.012919 0.060053 8.533813 5.724223 -1.518908 -1.529194 10.821426 2.768940 9.055790 0.000000 124 O -0.620960 2.456512 3.373290 -0.606158 34.537245 0.53061695E+03 0.12708547E+05 8.392208 7.113995 0.634208 2.244015 0.997273 28.121624 73.680432 0.715013 0.357666 -1.140537 0.051223 -0.030583 -0.038750 0.071139 0.028348 0.032098 -0.063038 0.026289 -0.009601 -0.088219 0.031812 0.056407 9.256740 7.677295 2.037619 -3.072115 8.818369 -2.393889 11.274556 -0.000004 125 O -0.322125 6.298268 5.890448 -0.560466 27.741902 0.42513184E+03 0.96300684E+04 7.156860 6.288931 0.604239 2.253962 0.997476 26.751616 68.090223 0.775067 0.348868 -1.148043 0.050130 0.030514 0.020956 0.062316 -0.046360 -0.010997 0.001976 0.083984 0.108561 -0.080704 0.028750 0.051954 7.708905 5.193132 0.689806 0.574408 6.938236 1.317421 10.995346 0.000000 126 O -0.863143 5.115067 7.676846 -0.704608 49.372970 0.80017586E+03 0.21251850E+05 10.789205 8.854647 -0.087718 1.976527 0.995652 31.008026 85.743108 0.627634 0.367442 -1.132104 -0.000809 0.088886 -0.003777 0.088970 -0.018327 -0.037796 -0.028752 0.036402 -0.178897 -0.083098 0.021290 0.061808 12.636596 11.356962 5.769636 -1.246282 17.787386 -0.205184 8.765441 -0.000005 127 O 3.419316 -3.780721 8.504067 -0.614622 36.525126 0.59008359E+03 0.14550399E+05 8.832122 7.613313 0.106399 2.074462 0.995153 28.647224 76.798863 0.674341 0.368354 -1.129273 -0.064428 -0.009543 -0.021948 0.068729 -0.039228 0.052582 0.015886 -0.049126 -0.062912 -0.083006 0.023566 0.059440 9.750223 10.648043 4.358100 1.140570 10.454660 1.105424 8.147965 -0.000003 128 O 3.208103 9.802800 6.503851 -0.663607 33.086450 0.51552318E+03 0.12238940E+05 8.043166 6.896539 0.513642 2.184673 0.998673 28.657326 74.369902 0.745701 0.345976 -1.151870 -0.053518 -0.007738 0.067027 0.086120 -0.062236 -0.009956 -0.012264 -0.000862 0.058994 -0.074686 0.022188 0.052498 8.996351 9.152271 1.632215 -3.669258 6.319408 -1.495899 11.517373 -0.000005 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 0.000304 The total net atomic charge of the unit cell is -0.000001 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= 216488 The rms potential error without charges in kcal/mol is= 6.56930 The rms potential error with partial charges in kcal/mol is= 1.76266 The RRMSE value at monopole order= 0.26832 The rms potential error with partial charges and cloud penetration in kcal/mol is= 1.76004 The RRMSE value at monopole order with cloud penetration is= 0.26792 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.61006 The RRMSE value at dipole order= 0.09286 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.58843 The RRMSE value at dipole order with cloud penetration= 0.08957 ****************************************************** 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.