156 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 11.961000 0.000000 0.000000 }, { 0.000000 17.566000 0.000000 }, { 0.000000 -8.304255 16.547131 }] Mg 6.955082 4.444122 16.092747 1.373778 Mg 5.353744 5.863023 13.245482 1.529093 Mg 9.822612 13.668819 1.961497 1.420324 Mg 0.974582 0.665495 8.727950 1.373778 Mg 11.334244 -0.753405 11.575215 1.529093 Mg 3.842112 -0.254947 6.312069 1.420324 Mg 5.005918 4.817623 0.454384 1.373778 Mg 6.607256 3.398722 3.301649 1.529093 Mg 2.138388 -4.407074 14.585634 1.420324 Mg 10.986418 8.596250 7.819181 1.373779 Mg 0.626756 10.015150 4.971916 1.529093 Mg 8.118888 9.516692 10.235062 1.420324 H 8.265051 6.268429 12.021491 0.106810 H 10.784038 4.567740 9.400425 0.137075 H 9.419287 2.481061 12.532797 0.119350 H 7.863161 7.194554 14.554856 0.122127 H 8.157402 0.356471 1.179810 0.128213 H 6.517549 -6.610881 14.331470 0.126291 H 2.284551 -1.158811 12.799206 0.106810 H 4.803538 0.541877 15.420271 0.137075 H 3.438787 2.628556 12.287899 0.119350 H 1.882661 -2.084936 10.265840 0.122127 H 2.176902 13.057402 7.093755 0.128213 H 0.537049 11.720498 10.489226 0.126291 H 3.695949 2.993316 4.525640 0.106810 H 1.176962 4.694005 7.146706 0.137075 H 2.541712 6.780684 4.014334 0.119350 H 4.097839 2.067191 1.992275 0.122127 H 3.803598 8.905274 15.367321 0.128213 H 5.443451 15.872626 2.215661 0.126291 H 9.676449 10.420556 3.747925 0.106810 H 7.157462 8.719868 1.126860 0.137075 H 8.522212 6.633189 4.259232 0.119350 H 10.078339 11.346681 6.281291 0.122127 H 9.784098 -3.795657 9.453376 0.128213 H 11.423951 -2.458753 6.057905 0.126291 C 9.536505 5.627425 10.600092 -0.014861 C 8.778178 5.540467 11.753427 -0.146543 C 8.774590 4.378541 12.514595 -0.027080 C 10.251773 4.508033 10.159938 -0.103138 C 8.080852 4.352677 13.836711 0.614067 C 9.507799 6.929241 9.847198 0.660375 C 9.447994 3.271413 12.043002 -0.117319 C 10.170438 3.303790 10.854918 -0.023828 C 10.792410 2.028029 10.383325 0.665141 C 8.687274 15.414602 0.531163 0.614415 C 7.725610 8.025354 14.947023 -0.132603 C 8.101185 8.235992 16.277413 -0.011982 C 7.146697 9.047422 14.209021 -0.033463 C 7.879907 0.204718 0.306122 -0.112616 C 6.856045 2.482612 0.352454 0.663414 C 6.911066 -7.295837 14.821265 -0.107943 C 7.247170 -7.074755 16.148345 -0.023385 C 6.748396 8.758378 12.779349 0.684596 C 3.556005 -0.517808 14.220604 -0.014861 C 2.797678 -0.430849 13.067269 -0.146543 C 2.794090 0.731077 12.306101 -0.027080 C 4.271273 0.601585 14.660758 -0.103138 C 2.100352 0.756941 10.983986 0.614067 C 3.527299 -1.819623 14.973499 0.660375 C 3.467494 1.838204 12.777695 -0.117319 C 4.189938 1.805828 13.965779 -0.023828 C 4.811910 3.081589 14.437372 0.665141 C 2.706774 -2.000729 7.742403 0.614415 C 1.745110 -2.915736 9.873673 -0.132603 C 2.120685 -3.126374 8.543284 -0.011982 C 1.166197 -3.937805 10.611675 -0.033463 C 1.899407 13.209155 7.967444 -0.112616 C 0.875545 10.931261 7.921112 0.663414 C 0.930566 12.405454 9.999431 -0.107943 C 1.266670 12.184372 8.672351 -0.023385 C 0.767896 -3.648761 12.041347 0.684596 C 2.424495 3.634320 5.947039 -0.014861 C 3.182822 3.721278 4.793704 -0.146543 C 3.186410 4.883204 4.032536 -0.027080 C 1.709227 4.753712 6.387193 -0.103138 C 3.880148 4.909068 2.710420 0.614067 C 2.453201 2.332504 6.699933 0.660375 C 2.513006 5.990332 4.504129 -0.117319 C 1.790562 5.957955 5.692213 -0.023828 C 1.168590 7.233716 6.163806 0.665141 C 3.273726 -6.152857 16.015968 0.614415 C 4.235390 1.236391 1.600108 -0.132603 C 3.859815 1.025753 0.269718 -0.011982 C 4.814303 0.214323 2.338110 -0.033463 C 4.081093 9.057027 16.241009 -0.112615 C 5.104955 6.779133 16.194677 0.663414 C 5.049934 16.557582 1.725866 -0.107943 C 4.713830 16.336500 0.398786 -0.023385 C 5.212604 0.503367 3.767782 0.684596 C 8.404995 9.779553 2.326527 -0.014861 C 9.163322 9.692594 3.479862 -0.146543 C 9.166910 8.530668 4.241030 -0.027080 C 7.689727 8.660160 1.886373 -0.103138 C 9.860648 8.504804 5.563145 0.614067 C 8.433701 11.081368 1.573632 0.660375 C 8.493506 7.423541 3.769436 -0.117319 C 7.771062 7.455917 2.581352 -0.023828 C 7.149090 6.180156 2.109759 0.665141 C 9.254226 11.262474 8.804728 0.614415 C 10.215890 12.177481 6.673458 -0.132603 C 9.840315 12.388119 8.003847 -0.011982 C 10.794802 13.199550 5.935456 -0.033463 C 10.061593 -3.947410 8.579687 -0.112616 C 11.085455 -1.669516 8.626019 0.663414 C 11.030434 -3.143709 6.547700 -0.107943 C 10.694330 -2.922627 7.874780 -0.023385 C 11.193104 12.910506 4.505784 0.684595 O 7.112011 5.158642 14.050500 -0.784509 O 10.555582 7.281371 9.258947 -0.624248 O 8.488722 3.611303 14.750444 -0.561152 O 11.550738 2.063331 9.375273 -0.624497 O 8.434897 7.580619 9.896839 -0.710190 O 10.490993 1.001523 11.028663 -0.734086 O 8.532977 14.204407 0.161335 -0.702288 O 9.355894 15.681271 1.560891 -0.631373 O 7.109618 2.493974 1.567841 -0.705463 O 6.267564 -4.908017 16.259707 -0.655649 O 6.230485 7.648579 12.531142 -0.687382 O 6.981636 9.643517 11.904668 -0.689469 O 1.131511 -0.049024 10.770197 -0.784509 O 4.575083 -2.171753 15.561749 -0.624248 O 2.508222 1.498314 10.070253 -0.561152 O 5.570238 3.046287 15.445423 -0.624497 O 2.454397 -2.471001 14.923857 -0.710190 O 4.510493 4.108095 13.792034 -0.734086 O 2.552477 -0.790535 8.112231 -0.702288 O 3.375394 -2.267399 6.712675 -0.631373 O 1.129118 10.919899 6.705725 -0.705463 O 0.287064 10.017634 8.560989 -0.655649 O 0.249985 -2.538962 12.289554 -0.687382 O 1.001136 -4.533900 12.916029 -0.689469 O 4.848989 4.103103 2.496631 -0.784509 O 1.405417 1.980374 7.288184 -0.624248 O 3.472278 5.650442 1.796687 -0.561152 O 0.410262 7.198414 7.171858 -0.624497 O 3.526103 1.681126 6.650292 -0.710190 O 1.470007 8.260222 5.518468 -0.734086 O 3.428023 -4.942662 16.385796 -0.702288 O 2.605106 -6.419526 14.986240 -0.631373 O 4.851382 6.767771 14.979290 -0.705463 O 5.693436 14.169762 0.287424 -0.655649 O 5.730515 1.613166 4.015989 -0.687382 O 4.979364 -0.381772 4.642463 -0.689469 O 10.829489 9.310769 5.776934 -0.784509 O 7.385917 11.433498 0.985382 -0.624248 O 9.452778 7.763431 6.476878 -0.561152 O 6.390762 6.215458 1.101708 -0.624497 O 9.506603 11.732746 1.623274 -0.710190 O 7.450507 5.153650 2.755097 -0.734086 O 9.408523 10.052280 8.434900 -0.702288 O 8.585606 11.529144 9.834456 -0.631374 O 10.831882 -1.658154 9.841406 -0.705463 O 11.673936 -0.755889 7.986142 -0.655649 O 11.711015 11.800707 4.257577 -0.687382 O 10.959864 13.795645 3.631102 -0.689469 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 Mg 6.955082 4.444122 16.092747 1.373778 25.969242 0.39133011E+03 0.91343123E+04 10.269283 8.799144 -1.007745 1.773235 0.999252 20.472838 62.425242 0.353675 0.741940 -0.903669 0.008586 0.004486 0.017568 0.020062 0.029198 -0.032650 -0.007177 -0.012256 0.013584 -0.043416 -0.002974 0.046391 12.126980 10.058242 -0.057491 0.786373 13.403860 0.295547 12.918839 0.000002 2 Mg 5.353744 5.863023 13.245482 1.529093 24.564754 0.36014139E+03 0.81129081E+04 9.745499 8.417911 -1.206022 1.803261 0.999711 16.215319 46.286048 0.368498 0.737848 -0.918378 -0.071490 0.010762 -0.115623 0.136365 -0.047884 0.065459 0.026568 0.139831 0.194076 -0.128422 0.009977 0.118445 11.032612 9.850865 2.255021 -0.663265 14.391575 -0.031450 8.855397 0.000006 3 Mg 9.822612 13.668819 1.961497 1.420324 31.496253 0.48341716E+03 0.11717751E+05 11.383436 9.601126 -1.109874 1.769494 0.998816 18.857142 55.775157 0.353371 0.715078 -0.925909 0.032432 -0.000468 -0.007133 0.033211 0.001354 -0.169562 -0.004369 0.203261 0.015290 -0.124217 -0.103867 0.228084 13.528687 10.403812 -1.988123 5.756869 14.399719 -4.499520 15.782530 0.000006 4 Mg 0.974582 0.665495 8.727950 1.373778 25.969244 0.39133009E+03 0.91343121E+04 10.269285 8.799144 -1.007745 1.773235 0.999252 20.472839 62.425250 0.353675 0.741940 -0.903669 0.008586 -0.004486 -0.017568 0.020062 -0.029198 0.032650 -0.007177 -0.012256 0.013584 -0.043416 -0.002974 0.046391 12.126983 10.058243 0.057494 -0.786367 13.403866 0.295550 12.918840 0.000002 5 Mg 11.334244 -0.753405 11.575215 1.529093 24.564767 0.36014166E+03 0.81129158E+04 9.745504 8.417916 -1.206022 1.803261 0.999711 16.215321 46.286064 0.368498 0.737848 -0.918378 -0.071490 -0.010762 0.115623 0.136365 0.047884 -0.065459 0.026568 0.139831 0.194076 -0.128422 0.009977 0.118445 11.032619 9.850873 -2.255024 0.663263 14.391587 -0.031449 8.855397 0.000006 6 Mg 3.842112 -0.254947 6.312069 1.420324 31.496249 0.48341711E+03 0.11717749E+05 11.383435 9.601126 -1.109874 1.769494 0.998816 18.857141 55.775153 0.353371 0.715078 -0.925909 0.032433 0.000468 0.007133 0.033211 -0.001353 0.169562 -0.004369 0.203261 0.015289 -0.124217 -0.103867 0.228084 13.528686 10.403810 1.988125 -5.756866 14.399722 -4.499525 15.782527 0.000006 7 Mg 5.005918 4.817623 0.454384 1.373778 25.969240 0.39133006E+03 0.91343108E+04 10.269283 8.799143 -1.007745 1.773235 0.999252 20.472837 62.425240 0.353675 0.741940 -0.903669 -0.008586 -0.004486 -0.017568 0.020062 0.029198 -0.032650 -0.007177 -0.012256 0.013584 -0.043416 -0.002974 0.046391 12.126980 10.058242 -0.057491 0.786374 13.403860 0.295546 12.918839 0.000002 8 Mg 6.607256 3.398722 3.301649 1.529093 24.564785 0.36014193E+03 0.81129237E+04 9.745510 8.417920 -1.206022 1.803261 0.999711 16.215325 46.286086 0.368498 0.737848 -0.918377 0.071490 -0.010762 0.115623 0.136365 -0.047884 0.065459 0.026568 0.139831 0.194076 -0.128422 0.009977 0.118445 11.032627 9.850877 2.255026 -0.663266 14.391596 -0.031451 8.855407 0.000006 9 Mg 2.138388 -4.407074 14.585634 1.420324 31.496263 0.48341733E+03 0.11717756E+05 11.383438 9.601128 -1.109874 1.769494 0.998816 18.857145 55.775169 0.353371 0.715078 -0.925909 -0.032432 0.000468 0.007133 0.033211 0.001354 -0.169562 -0.004369 0.203261 0.015290 -0.124217 -0.103867 0.228084 13.528690 10.403814 -1.988123 5.756871 14.399722 -4.499522 15.782534 0.000006 10 Mg 10.986418 8.596250 7.819181 1.373779 25.969236 0.39132994E+03 0.91343075E+04 10.269282 8.799142 -1.007745 1.773235 0.999252 20.472834 62.425228 0.353675 0.741940 -0.903669 -0.008586 0.004486 0.017568 0.020062 -0.029198 0.032650 -0.007177 -0.012256 0.013583 -0.043416 -0.002974 0.046391 12.126979 10.058241 0.057495 -0.786368 13.403861 0.295550 12.918836 0.000002 11 Mg 0.626756 10.015150 4.971916 1.529093 24.564759 0.36014152E+03 0.81129118E+04 9.745501 8.417913 -1.206022 1.803261 0.999711 16.215319 46.286052 0.368498 0.737848 -0.918378 0.071490 0.010762 -0.115623 0.136365 0.047884 -0.065459 0.026568 0.139831 0.194076 -0.128422 0.009977 0.118446 11.032615 9.850870 -2.255022 0.663262 14.391581 -0.031449 8.855395 0.000006 12 Mg 8.118888 9.516692 10.235062 1.420324 31.496240 0.48341697E+03 0.11717745E+05 11.383432 9.601124 -1.109874 1.769494 0.998816 18.857139 55.775142 0.353371 0.715078 -0.925909 -0.032432 -0.000468 -0.007133 0.033211 -0.001353 0.169562 -0.004369 0.203261 0.015290 -0.124217 -0.103867 0.228084 13.528682 10.403806 1.988124 -5.756863 14.399719 -4.499523 15.782521 0.000006 13 H 8.265051 6.268429 12.021491 0.106810 1.119029 0.81365276E+01 0.81311580E+02 1.850641 1.716227 -1.503039 2.156928 0.992104 4.002985 11.818480 0.451493 1.357506 -0.689143 -0.017304 0.030233 0.011767 0.036768 -0.003730 -0.002256 0.005464 -0.015876 0.007730 -0.010153 -0.001211 0.011364 1.936842 1.805329 -0.480426 -0.393985 2.181346 0.230456 1.823853 0.000001 14 H 10.784038 4.567740 9.400425 0.137075 1.044590 0.74239041E+01 0.71238994E+02 1.677145 1.575975 -1.066557 2.394504 0.997632 3.290403 8.985428 0.508772 1.254578 -0.715396 0.025610 0.003757 -0.032793 0.041778 0.000081 -0.009032 -0.003592 0.007356 0.025977 -0.009413 -0.005182 0.014596 1.725798 1.651246 -0.050181 -0.471249 1.556506 -0.080383 1.969642 0.000001 15 H 9.419287 2.481061 12.532797 0.119350 1.241152 0.95143496E+01 0.96663716E+02 1.835995 1.747908 -1.338340 2.245931 0.994577 3.579021 9.896248 0.500648 1.204174 -0.726334 -0.002997 -0.030792 0.020791 0.037275 0.004499 -0.003646 -0.010105 -0.004859 -0.001375 -0.009130 -0.004335 0.013464 1.864015 1.559672 -0.131247 -0.178212 2.229247 -0.234675 1.803127 0.000002 16 H 7.863161 7.194554 14.554856 0.122127 1.049949 0.75723504E+01 0.74629724E+02 1.814134 1.688869 -1.339545 2.248786 0.993315 3.836963 11.400677 0.439980 1.412513 -0.679558 0.008334 -0.036321 -0.014389 0.039946 -0.011982 -0.003147 0.004456 -0.004804 0.003575 -0.012828 -0.001119 0.013947 1.906326 1.436686 -0.181688 -0.069698 2.456334 0.456342 1.825959 0.000001 17 H 8.157402 0.356471 1.179810 0.128213 1.146566 0.88268350E+01 0.88359879E+02 1.776202 1.713531 -1.169232 2.335745 0.996345 3.467681 9.640766 0.490508 1.247413 -0.717128 0.014662 0.007022 0.036454 0.039915 0.003731 0.007671 0.000397 -0.000190 0.031755 -0.010568 -0.003272 0.013840 1.784830 1.565172 -0.075230 0.206001 1.686460 0.188809 2.102857 0.000001 18 H 6.517549 -6.610881 14.331470 0.126291 1.142464 0.86870817E+01 0.86448715E+02 1.766146 1.696652 -1.047067 2.394049 0.997749 3.376621 9.301479 0.495311 1.242634 -0.719194 -0.014950 0.030286 -0.022927 0.040821 -0.003150 0.009105 -0.008650 -0.007008 0.006084 -0.011494 -0.003413 0.014907 1.780635 1.541662 -0.309675 0.105875 2.015317 -0.233876 1.784925 0.000001 19 H 2.284551 -1.158811 12.799206 0.106810 1.119028 0.81365243E+01 0.81311540E+02 1.850640 1.716227 -1.503039 2.156928 0.992104 4.002985 11.818480 0.451493 1.357506 -0.689143 -0.017304 -0.030233 -0.011767 0.036768 0.003730 0.002256 0.005464 -0.015876 0.007730 -0.010153 -0.001211 0.011364 1.936842 1.805328 0.480425 0.393985 2.181345 0.230455 1.823852 0.000001 20 H 4.803538 0.541877 15.420271 0.137075 1.044590 0.74239003E+01 0.71238951E+02 1.677145 1.575975 -1.066557 2.394504 0.997632 3.290402 8.985426 0.508772 1.254579 -0.715396 0.025610 -0.003757 0.032793 0.041778 -0.000081 0.009032 -0.003592 0.007356 0.025977 -0.009413 -0.005182 0.014596 1.725798 1.651245 0.050181 0.471248 1.556506 -0.080384 1.969641 0.000001 21 H 3.438787 2.628556 12.287899 0.119350 1.241152 0.95143500E+01 0.96663723E+02 1.835995 1.747908 -1.338340 2.245931 0.994577 3.579020 9.896246 0.500648 1.204174 -0.726334 -0.002997 0.030792 -0.020791 0.037275 -0.004499 0.003646 -0.010105 -0.004859 -0.001375 -0.009130 -0.004334 0.013464 1.864015 1.559672 0.131247 0.178212 2.229247 -0.234676 1.803127 0.000002 22 H 1.882661 -2.084936 10.265840 0.122127 1.049950 0.75723566E+01 0.74629795E+02 1.814134 1.688869 -1.339545 2.248786 0.993315 3.836964 11.400678 0.439980 1.412512 -0.679558 0.008334 0.036321 0.014389 0.039946 0.011982 0.003147 0.004456 -0.004804 0.003575 -0.012828 -0.001119 0.013947 1.906327 1.436686 0.181688 0.069698 2.456334 0.456343 1.825960 0.000001 23 H 2.176902 13.057402 7.093755 0.128213 1.146566 0.88268435E+01 0.88359980E+02 1.776202 1.713532 -1.169233 2.335745 0.996345 3.467681 9.640765 0.490508 1.247413 -0.717128 0.014662 -0.007022 -0.036454 0.039915 -0.003731 -0.007671 0.000397 -0.000190 0.031756 -0.010568 -0.003272 0.013840 1.784830 1.565173 0.075231 -0.206001 1.686460 0.188809 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0.043689 -0.010479 0.034184 0.009755 -0.077939 0.005472 0.072467 9.690375 7.034798 -2.577747 -0.637846 15.862756 -1.290162 6.173571 0.000003 139 O 3.428023 -4.942662 16.385796 -0.702288 40.749542 0.64773785E+03 0.16295105E+05 9.352375 7.832517 0.259884 2.090293 0.997657 30.026541 80.439875 0.685510 0.355169 -1.143356 0.004457 -0.061164 0.070176 0.093197 0.013983 -0.076196 0.040017 -0.032049 -0.050105 -0.100677 0.028732 0.071944 10.529328 7.068652 0.354410 2.007797 15.916955 1.236447 8.602376 0.000001 140 O 2.605106 -6.419526 14.986240 -0.631373 28.165267 0.41170793E+03 0.92194757E+04 7.082707 6.036500 0.983994 2.354967 0.999331 27.335513 68.399208 0.824094 0.331904 -1.166475 0.023702 -0.100238 0.018374 0.104629 0.011999 0.007448 0.029225 0.134941 0.129171 -0.095914 0.038130 0.057784 7.772132 7.170661 -0.836756 3.684472 6.828686 -0.903935 9.317048 0.000003 141 O 4.851382 6.767771 14.979290 -0.705463 35.925715 0.57402458E+03 0.14030473E+05 8.563710 7.336214 0.321661 2.118824 0.997941 29.461376 78.149231 0.712721 0.351597 -1.144664 -0.024991 0.029563 0.094855 0.102450 0.054960 0.000999 -0.034691 0.091541 -0.019697 -0.081913 0.004625 0.077288 9.544170 6.288240 -0.739098 -0.662106 8.942165 3.853191 13.402105 0.000003 142 O 5.693436 14.169762 0.287424 -0.655649 34.570483 0.54052794E+03 0.13021788E+05 8.420916 7.160199 0.256669 2.119070 0.995290 28.614704 75.491152 0.714809 0.355683 -1.140734 -0.055153 0.033351 0.016998 0.066656 0.023154 0.014921 -0.065477 0.051059 -0.153934 -0.100213 0.038260 0.061953 9.599785 8.199627 -4.453469 0.133994 14.003435 -0.391043 6.596293 0.000002 143 O 5.730515 1.613166 4.015989 -0.687382 35.562045 0.54183349E+03 0.13042262E+05 8.486553 7.100130 0.469114 2.168353 0.997772 29.131245 76.459950 0.729325 0.348898 -1.147898 -0.055530 -0.086239 0.009279 0.102990 -0.035216 -0.017564 0.023141 0.032742 -0.319011 -0.110808 0.015106 0.095703 9.310121 7.153552 3.134629 -0.351565 13.502048 0.119544 7.274764 0.000003 144 O 4.979364 -0.381772 4.642463 -0.689469 36.844674 0.48880948E+03 0.11433521E+05 8.679477 6.624155 0.741956 2.263989 0.998430 28.446321 72.902960 0.777881 0.336630 -1.161595 0.094782 -0.018564 -0.084879 0.128579 -0.033013 -0.053663 -0.055037 -0.017974 -0.125701 -0.105434 0.045039 0.060394 10.533263 6.959931 1.545198 -4.025421 8.773369 -4.956364 15.866488 0.000002 145 O 10.829489 9.310769 5.776934 -0.784509 52.614731 0.87803494E+03 0.23861765E+05 11.115832 9.169672 -0.290139 1.899437 0.997418 32.272599 90.201806 0.627608 0.359110 -1.138882 -0.110925 -0.003866 0.007916 0.111275 -0.027798 0.017380 0.058290 -0.037652 -0.259585 -0.111525 0.022387 0.089138 13.163533 15.502895 4.831721 4.329139 12.598446 2.178941 11.389257 0.000001 146 O 7.385917 11.433498 0.985382 -0.624248 39.801284 0.50978043E+03 0.12093029E+05 9.327471 6.939395 0.257891 2.130702 0.995558 27.918280 72.900201 0.728891 0.354235 -1.142798 0.006276 -0.061142 0.022595 0.065485 -0.056527 0.011028 0.054602 0.094838 0.048398 -0.106043 0.035465 0.070578 11.613873 11.098947 -3.665226 6.036820 10.660524 -5.618639 13.082149 0.000003 147 O 9.452778 7.763431 6.476878 -0.561152 29.210707 0.44951794E+03 0.10326688E+05 7.422681 6.487799 0.572995 2.240436 0.997659 27.001972 69.239781 0.759299 0.351139 -1.146044 -0.025338 -0.014701 -0.023901 0.037808 -0.056130 -0.074751 -0.029398 -0.091368 0.011361 -0.124414 0.052653 0.071760 8.064028 6.033474 1.177644 0.251990 7.078905 -2.298066 11.079704 0.000003 148 O 6.390762 6.215458 1.101708 -0.624497 37.324450 0.52805294E+03 0.12618856E+05 8.877565 7.050479 0.344235 2.150771 0.997298 28.078157 73.237974 0.726060 0.353013 -1.145453 0.044741 0.036629 0.005087 0.058045 -0.042995 -0.006170 0.001098 0.135769 0.165388 -0.107922 0.047620 0.060302 10.603508 11.628810 3.712439 5.582094 8.924786 2.362778 11.256928 0.000001 149 O 9.506603 11.732746 1.623274 -0.710190 34.289217 0.53417757E+03 0.12823886E+05 8.241856 7.043149 0.542537 2.196326 0.997470 29.158059 76.654453 0.732644 0.348241 -1.147403 -0.004282 -0.117362 -0.051024 0.128046 0.038781 -0.036668 0.046282 0.061879 0.095709 -0.092522 0.029205 0.063317 8.874293 9.087941 3.496944 1.063254 11.145766 -0.537104 6.389170 0.000003 150 O 7.450507 5.153650 2.755097 -0.734086 35.200193 0.52275751E+03 0.12428201E+05 8.347200 6.842585 0.723721 2.241953 0.999725 29.167600 75.236158 0.767055 0.335870 -1.162847 0.057189 0.094316 -0.079477 0.135951 -0.057959 -0.043689 -0.010479 0.034184 0.009755 -0.077939 0.005472 0.072467 9.690382 7.034802 2.577748 0.637847 15.862771 -1.290163 6.173575 0.000003 151 O 9.408523 10.052280 8.434900 -0.702288 40.749534 0.64773745E+03 0.16295093E+05 9.352373 7.832514 0.259884 2.090293 0.997657 30.026544 80.439883 0.685510 0.355169 -1.143356 0.004457 0.061164 -0.070176 0.093196 -0.013983 0.076196 0.040017 -0.032049 -0.050105 -0.100677 0.028732 0.071944 10.529326 7.068649 -0.354409 -2.007796 15.916956 1.236448 8.602373 0.000001 152 O 8.585606 11.529144 9.834456 -0.631374 28.165278 0.41170816E+03 0.92194822E+04 7.082709 6.036502 0.983994 2.354967 0.999331 27.335515 68.399218 0.824094 0.331904 -1.166475 0.023702 0.100238 -0.018374 0.104629 -0.011999 -0.007448 0.029225 0.134941 0.129172 -0.095914 0.038130 0.057784 7.772133 7.170662 0.836754 -3.684472 6.828689 -0.903932 9.317049 0.000003 153 O 10.831882 -1.658154 9.841406 -0.705463 35.925723 0.57402485E+03 0.14030482E+05 8.563712 7.336217 0.321661 2.118824 0.997941 29.461377 78.149243 0.712721 0.351597 -1.144663 -0.024991 -0.029563 -0.094855 0.102450 -0.054960 -0.000999 -0.034691 0.091541 -0.019697 -0.081913 0.004625 0.077288 9.544173 6.288242 0.739098 0.662106 8.942169 3.853193 13.402108 0.000003 154 O 11.673936 -0.755889 7.986142 -0.655649 34.570507 0.54052816E+03 0.13021795E+05 8.420921 7.160201 0.256669 2.119070 0.995290 28.614705 75.491159 0.714809 0.355683 -1.140734 -0.055153 -0.033351 -0.016998 0.066656 -0.023153 -0.014921 -0.065477 0.051059 -0.153934 -0.100213 0.038259 0.061953 9.599794 8.199634 4.453477 -0.133991 14.003456 -0.391040 6.596292 0.000002 155 O 11.711015 11.800707 4.257577 -0.687382 35.562027 0.54183329E+03 0.13042256E+05 8.486550 7.100128 0.469114 2.168353 0.997772 29.131245 76.459942 0.729325 0.348898 -1.147898 -0.055530 0.086239 -0.009279 0.102990 0.035216 0.017564 0.023142 0.032742 -0.319011 -0.110809 0.015106 0.095703 9.310116 7.153548 -3.134626 0.351563 13.502040 0.119546 7.274761 0.000003 156 O 10.959864 13.795645 3.631102 -0.689469 36.844691 0.48880984E+03 0.11433532E+05 8.679480 6.624158 0.741955 2.263989 0.998430 28.446324 72.902972 0.777881 0.336630 -1.161595 0.094782 0.018564 0.084879 0.128580 0.033013 0.053663 -0.055037 -0.017974 -0.125701 -0.105434 0.045039 0.060394 10.533267 6.959935 -1.545197 4.025425 8.773367 -4.956362 15.866497 0.000002 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 0.000303 The total net atomic charge of the unit cell is 0.000008 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= 330548 The rms potential error without charges in kcal/mol is= 5.88075 The rms potential error with partial charges in kcal/mol is= 0.92255 The RRMSE value at monopole order= 0.15688 The rms potential error with partial charges and cloud penetration in kcal/mol is= 0.92723 The RRMSE value at monopole order with cloud penetration is= 0.15767 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.58747 The RRMSE value at dipole order= 0.09990 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.57981 The RRMSE value at dipole order with cloud penetration= 0.09859 ****************************************************** 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.