178 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 13.503900 0.000000 0.000000 }, { -6.751950 11.694720 0.000000 }, { 0.000000 0.000000 14.897000 }] La 6.751950 3.898318 4.929417 1.839545 La 0.000000 7.796402 2.519083 1.839546 La 0.000000 7.796402 9.967583 1.839544 La 6.751950 3.898318 12.377917 1.839544 Cu 6.751950 0.000000 7.448500 0.763086 Cu 3.375975 5.847360 7.448500 0.763074 Cu -3.375975 5.847360 7.448500 0.763075 Cu 6.751950 0.000000 0.000000 0.763081 Cu -3.375975 5.847360 0.000000 0.763069 Cu 3.375975 5.847360 0.000000 0.763071 H 9.830164 1.671175 7.954998 0.133108 H 9.890932 0.497026 6.770687 0.160896 H 8.530414 2.210302 9.237630 0.153297 H 8.593882 0.792902 10.191038 0.151492 H 2.153872 11.423402 8.577693 0.262402 H 3.284148 2.345961 7.954998 0.133114 H 2.236921 2.880410 6.770687 0.160898 H 4.400921 3.202014 9.237630 0.153301 H 3.141682 3.855749 10.191038 0.151492 H 2.064071 4.117711 8.577693 0.262402 H 7.141538 7.677584 7.954998 0.133114 H 8.127997 8.317285 6.770687 0.160900 H 7.324515 6.282404 9.237630 0.153298 H 8.520286 7.046069 10.191038 0.151493 H -4.217943 7.848327 8.577693 0.262403 H 3.078214 10.023545 14.390502 0.133109 H 3.138982 11.197694 0.677813 0.160897 H 1.778464 9.484418 13.107870 0.153297 H 1.841932 10.901818 12.154462 0.151492 H 8.905822 0.271318 13.767807 0.262402 H -3.467802 9.348759 14.390502 0.133113 H -4.515029 8.814310 0.677813 0.160897 H -2.351029 8.492706 13.107870 0.153301 H -3.610268 7.838971 12.154462 0.151493 H 8.816021 7.577009 13.767807 0.262403 H 0.389588 4.017136 14.390502 0.133114 H 1.376047 3.377435 0.677813 0.160901 H 0.572565 5.412316 13.107870 0.153298 H 1.768336 4.648651 12.154462 0.151493 H 2.534007 3.846393 13.767807 0.262404 H -3.078214 10.023545 6.942002 0.133108 H -3.138982 11.197694 8.126314 0.160897 H -1.778464 9.484418 5.659370 0.153297 H -1.841932 10.901818 4.705962 0.151492 H 4.598078 0.271318 6.319307 0.262402 H 3.467802 9.348759 6.942002 0.133114 H 4.515029 8.814310 8.126314 0.160899 H 2.351029 8.492706 5.659370 0.153301 H 3.610268 7.838971 4.705962 0.151492 H 4.687879 7.577009 6.319307 0.262402 H -0.389588 4.017136 6.942002 0.133114 H -1.376047 3.377435 8.126314 0.160901 H -0.572565 5.412316 5.659370 0.153298 H -1.768336 4.648651 4.705962 0.151493 H 10.969893 3.846393 6.319307 0.262403 H 3.673736 1.671175 0.506498 0.133109 H 3.612968 0.497026 14.219187 0.160898 H 4.973486 2.210302 1.789130 0.153297 H 4.910018 0.792902 2.742538 0.151492 H -2.153872 11.423402 1.129193 0.262402 H 10.219752 2.345961 0.506498 0.133114 H 11.266979 2.880410 14.219187 0.160898 H 9.102979 3.202014 1.789130 0.153301 H 10.362218 3.855749 2.742538 0.151493 H -2.064071 4.117711 1.129193 0.262403 H 6.362362 7.677584 0.506498 0.133114 H 5.375903 8.317285 14.219187 0.160902 H 6.179385 6.282404 1.789130 0.153298 H 4.983614 7.046069 2.742538 0.151493 H 4.217943 7.848327 1.129193 0.262404 C 8.602659 2.103880 6.462319 0.641966 C 9.398039 1.121524 7.314427 -0.250682 C 8.244806 1.320334 9.477471 -0.250393 C 6.754651 1.417400 9.785839 0.668749 C 4.272634 3.192659 6.462319 0.641962 C 3.024198 2.995018 7.314427 -0.250683 C 3.772990 3.894342 9.477471 -0.250393 C 4.602129 5.136321 9.785839 0.668733 C 7.380557 6.398181 6.462319 0.641960 C 7.833612 7.578179 7.314427 -0.250680 C 8.238054 6.480044 9.477471 -0.250397 C 8.899070 5.140999 9.785839 0.668733 C 1.850709 9.590840 0.986181 0.641967 C 2.646089 10.573196 0.134073 -0.250681 C 1.492856 10.374386 12.868029 -0.250392 C 0.002701 10.277320 12.559661 0.668749 C -2.479316 8.502061 0.986181 0.641962 C -3.727752 8.699702 0.134073 -0.250683 C -2.978960 7.800378 12.868029 -0.250393 C -2.149821 6.558399 12.559661 0.668734 C 0.628607 5.296539 0.986181 0.641961 C 1.081662 4.116541 0.134073 -0.250679 C 1.486104 5.214676 12.868029 -0.250396 C 2.147120 6.553721 12.559661 0.668733 C -1.850709 9.590840 8.434681 0.641966 C -2.646089 10.573196 7.582573 -0.250682 C -1.492856 10.374386 5.419529 -0.250393 C -0.002701 10.277320 5.111161 0.668749 C 2.479316 8.502061 8.434681 0.641963 C 3.727752 8.699702 7.582573 -0.250683 C 2.978960 7.800378 5.419529 -0.250393 C 2.149821 6.558399 5.111161 0.668733 C -0.628607 5.296539 8.434681 0.641961 C -1.081662 4.116541 7.582573 -0.250680 C -1.486104 5.214676 5.419529 -0.250397 C -2.147120 6.553721 5.111161 0.668733 C 4.901241 2.103880 13.910819 0.641967 C 4.105861 1.121524 14.762927 -0.250681 C 5.259094 1.320334 2.028971 -0.250392 C 6.749249 1.417400 2.337339 0.668749 C 9.231266 3.192659 13.910819 0.641963 C 10.479702 2.995018 14.762927 -0.250683 C 9.730910 3.894342 2.028971 -0.250393 C 8.901771 5.136321 2.337339 0.668734 C 6.123343 6.398181 13.910819 0.641961 C 5.670288 7.578179 14.762927 -0.250680 C 5.265846 6.480044 2.028971 -0.250396 C 4.604830 5.140999 2.337339 0.668733 N 8.516910 0.470128 8.302098 -0.298356 N 2.900638 4.083796 8.302098 -0.298357 N 8.838303 7.140796 8.302098 -0.298354 N 1.764960 11.224592 14.043402 -0.298356 N -3.851312 7.610924 14.043402 -0.298358 N 2.086353 4.553924 14.043402 -0.298356 N -1.764960 11.224592 6.594902 -0.298356 N 3.851312 7.610924 6.594902 -0.298357 N -2.086353 4.553924 6.594902 -0.298354 N 4.986990 0.470128 0.853598 -0.298356 N 10.603262 4.083796 0.853598 -0.298357 N 4.665597 7.140796 0.853598 -0.298356 O 7.350173 2.140134 6.611289 -0.630427 O 9.198181 2.817258 5.625107 -0.596358 O 5.937665 0.865409 9.014175 -0.527863 O 6.413677 2.061779 10.791387 -0.612596 O 4.930274 4.259217 6.611289 -0.630407 O 4.592676 2.320232 5.625107 -0.596342 O 4.532584 6.119847 9.014175 -0.527862 O 5.330665 5.109423 10.791387 -0.612548 O 7.975403 5.295369 6.611289 -0.630404 O 6.464992 6.557230 5.625107 -0.596360 O 9.785601 4.709464 9.014175 -0.527858 O 8.511508 4.523518 10.791387 -0.612558 O 0.598223 9.554586 0.837211 -0.630428 O 2.446231 8.877462 1.823393 -0.596358 O -0.814285 10.829311 13.331325 -0.527862 O -0.338273 9.632941 11.554113 -0.612596 O -1.821676 7.435503 0.837211 -0.630406 O -2.159274 9.374488 1.823393 -0.596342 O -2.219366 5.574873 13.331325 -0.527861 O -1.421285 6.585297 11.554113 -0.612548 O 1.223453 6.399351 0.837211 -0.630405 O -0.286958 5.137490 1.823393 -0.596359 O 3.033651 6.985256 13.331325 -0.527857 O 1.759558 7.171202 11.554113 -0.612558 O -0.598223 9.554586 8.285711 -0.630427 O -2.446231 8.877462 9.271893 -0.596358 O 0.814285 10.829311 5.882825 -0.527863 O 0.338273 9.632941 4.105613 -0.612596 O 1.821676 7.435503 8.285711 -0.630407 O 2.159274 9.374488 9.271893 -0.596342 O 2.219366 5.574873 5.882825 -0.527862 O 1.421285 6.585297 4.105613 -0.612548 O -1.223453 6.399351 8.285711 -0.630404 O 0.286958 5.137490 9.271893 -0.596360 O -3.033651 6.985256 5.882825 -0.527858 O -1.759558 7.171202 4.105613 -0.612559 O 6.153727 2.140134 14.059789 -0.630427 O 4.305719 2.817258 13.073607 -0.596358 O 7.566235 0.865409 1.565675 -0.527862 O 7.090223 2.061779 3.342887 -0.612596 O 8.573626 4.259217 14.059789 -0.630406 O 8.911224 2.320232 13.073607 -0.596342 O 8.971316 6.119847 1.565675 -0.527861 O 8.173235 5.109423 3.342887 -0.612548 O 5.528497 5.295369 14.059789 -0.630405 O 7.038908 6.557230 13.073607 -0.596359 O 3.718299 4.709464 1.565675 -0.527857 O 4.992392 4.523518 3.342887 -0.612559 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 6.751950 3.898318 4.929417 1.839545 228.255662 0.66344750E+04 0.28097646E+06 28.622110 25.624959 1.065319 1.915345 0.999951 109.331634 311.595950 0.389665 0.371151 -1.201708 0.000012 -0.000005 0.008863 0.008863 -0.000001 0.000016 0.000133 -0.000198 -0.026708 -0.008904 0.004352 0.004552 31.990705 27.088384 0.000221 0.000173 27.087875 0.000068 41.795856 0.004927 2 La 0.000000 7.796402 2.519083 1.839546 228.255554 0.66344714E+04 0.28097626E+06 28.622101 25.624951 1.065318 1.915345 0.999951 109.331590 311.595785 0.389665 0.371151 -1.201708 0.000012 0.000004 -0.008862 0.008862 0.000001 -0.000016 0.000133 -0.000200 -0.026710 -0.008905 0.004352 0.004553 31.990694 27.088376 -0.000227 -0.000174 27.087868 0.000067 41.795837 0.004921 3 La 0.000000 7.796402 9.967583 1.839544 228.255685 0.66344761E+04 0.28097652E+06 28.622115 25.624963 1.065318 1.915344 0.999951 109.331664 311.596074 0.389665 0.371151 -1.201707 -0.000013 0.000005 -0.008862 0.008862 -0.000000 0.000016 0.000133 -0.000199 -0.026711 -0.008905 0.004353 0.004552 31.990710 27.088388 0.000222 0.000174 27.087879 0.000068 41.795862 0.004911 4 La 6.751950 3.898318 12.377917 1.839544 228.255631 0.66344749E+04 0.28097647E+06 28.622116 25.624965 1.065316 1.915344 0.999951 109.331676 311.596150 0.389665 0.371152 -1.201707 -0.000013 -0.000003 0.008862 0.008862 0.000001 -0.000016 0.000134 -0.000200 -0.026711 -0.008905 0.004352 0.004553 31.990709 27.088390 -0.000228 -0.000173 27.087882 0.000069 41.795856 0.004915 5 Cu 6.751950 0.000000 7.448500 0.763086 57.054914 0.11350989E+04 0.31504042E+05 12.542567 11.423214 1.433072 2.384077 0.995335 41.297080 101.312319 0.511917 0.431096 -1.136006 0.000000 0.000000 -0.000000 0.000000 -0.014726 -0.081954 0.037533 -0.017821 0.072518 -0.085084 -0.016026 0.101110 14.005520 11.043103 4.022899 1.114747 16.516405 4.177534 14.457054 0.740962 6 Cu 3.375975 5.847360 7.448500 0.763074 57.055804 0.11351234E+04 0.31504893E+05 12.542688 11.423334 1.433081 2.384074 0.995335 41.297496 101.313637 0.511914 0.431096 -1.136006 0.000000 -0.000000 -0.000000 0.000000 -0.000346 0.073495 0.052202 0.034412 0.072529 -0.085083 -0.016039 0.101123 14.005650 11.664265 -4.381440 3.060570 15.895366 -3.054255 14.457319 0.740964 7 Cu -3.375975 5.847360 7.448500 0.763075 57.055452 0.11351122E+04 0.31504509E+05 12.542649 11.423289 1.433073 2.384074 0.995335 41.297301 101.313063 0.511914 0.431097 -1.136005 0.000000 0.000000 0.000000 0.000000 0.015079 0.008468 -0.089744 -0.016600 0.072518 -0.085084 -0.016031 0.101115 14.005621 18.632002 0.358593 -4.175327 8.927581 -1.123384 14.457280 0.740953 8 Cu 6.751950 0.000000 0.000000 0.763081 57.055243 0.11351073E+04 0.31504333E+05 12.542605 11.423249 1.433089 2.384080 0.995335 41.297257 101.312823 0.511916 0.431096 -1.136006 -0.000000 0.000000 0.000000 0.000000 0.014723 0.081956 0.037537 -0.017819 0.072524 -0.085086 -0.016028 0.101113 14.005563 11.043121 -4.022895 -1.114746 16.516460 4.177548 14.457108 0.740960 9 Cu -3.375975 5.847360 0.000000 0.763069 57.056087 0.11351304E+04 0.31505133E+05 12.542709 11.423353 1.433113 2.384082 0.995335 41.297675 101.314093 0.511915 0.431095 -1.136007 0.000000 0.000000 0.000000 0.000000 0.000344 -0.073499 0.052201 0.034410 0.072532 -0.085084 -0.016043 0.101127 14.005674 11.664269 4.381443 -3.060572 15.895419 -3.054264 14.457334 0.740973 10 Cu 3.375975 5.847360 0.000000 0.763071 57.055861 0.11351216E+04 0.31504821E+05 12.542672 11.423303 1.433106 2.384083 0.995335 41.297544 101.313605 0.511917 0.431094 -1.136007 -0.000000 0.000000 0.000000 0.000000 -0.015078 -0.008461 -0.089750 -0.016602 0.072523 -0.085086 -0.016036 0.101122 14.005653 18.632068 -0.358602 4.175341 8.927589 -1.123387 14.457304 0.740970 11 H 9.830164 1.671175 7.954998 0.133108 0.988427 0.74636403E+01 0.71798113E+02 1.621019 1.579686 -0.908736 2.448037 0.998428 3.377962 9.270590 0.507834 1.253782 -0.714691 -0.004639 0.012864 0.034586 0.037191 0.003474 0.004527 -0.000313 -0.009951 0.022476 -0.010879 0.002161 0.008718 1.636322 1.566856 0.305773 0.103493 1.695930 0.218699 1.646179 0.001664 12 H 9.890932 0.497026 6.770687 0.160896 1.078230 0.80147610E+01 0.77853836E+02 1.689191 1.619724 -0.879878 2.489597 0.999088 3.127717 8.401084 0.513682 1.227503 -0.724312 0.007046 -0.021453 -0.023633 0.032686 -0.002468 -0.011812 0.003007 -0.008176 0.018312 -0.014085 -0.000065 0.014151 1.703476 1.582273 -0.279471 -0.243783 1.906626 0.299519 1.621529 0.000003 13 H 8.530414 2.210302 9.237630 0.153297 0.935112 0.70535039E+01 0.68386159E+02 1.696161 1.641911 -1.365875 2.252551 0.993143 3.692967 10.931562 0.440775 1.433262 -0.676168 -0.000285 0.028129 -0.021959 0.035686 -0.006246 -0.003478 -0.006139 -0.018704 0.001616 -0.013511 0.000466 0.013045 1.725435 1.437349 0.259433 -0.141558 2.223504 -0.105752 1.515453 0.000136 14 H 8.593882 0.792902 10.191038 0.151492 0.937180 0.68430425E+01 0.64667729E+02 1.605691 1.546855 -0.750157 2.548321 0.999613 3.195880 8.805189 0.494295 1.311237 -0.703966 0.004871 -0.032679 0.015979 0.036701 -0.005260 -0.002365 -0.005624 -0.012213 0.008142 -0.010821 0.000953 0.009869 1.635978 1.327877 -0.137946 0.154041 1.588971 -0.334020 1.991086 0.000635 15 H 2.153872 11.423402 8.577693 0.262402 0.622554 0.40720192E+01 0.34479961E+02 1.310538 1.262147 -0.936284 2.511420 0.999968 2.875429 8.004939 0.493069 1.467038 -0.670940 0.020646 -0.021173 0.012400 0.032067 -0.004351 -0.009583 0.002081 0.002425 0.024735 -0.010199 -0.004363 0.014562 1.349110 1.109698 -0.169431 0.002717 1.755217 -0.120452 1.182416 0.000863 16 H 3.284148 2.345961 7.954998 0.133114 0.988387 0.74632379E+01 0.71793137E+02 1.620964 1.579634 -0.908705 2.448055 0.998429 3.377868 9.270203 0.507848 1.253768 -0.714694 0.013458 -0.002417 0.034587 0.037192 -0.006044 -0.002536 -0.003765 -0.001041 0.022477 -0.010878 0.002159 0.008719 1.636265 1.398810 -0.208765 0.137645 1.863864 -0.198967 1.646121 0.001664 17 H 2.236921 2.880410 6.770687 0.160898 1.078180 0.80142746E+01 0.77847813E+02 1.689129 1.619667 -0.879839 2.489616 0.999089 3.127636 8.400755 0.513695 1.227492 -0.724315 -0.022102 0.004623 -0.023633 0.032686 -0.002305 0.008511 0.008726 0.008362 0.018308 -0.014084 -0.000067 0.014151 1.703412 2.067481 -0.000713 0.381260 1.421285 0.061360 1.621470 0.000002 18 H 4.400921 3.202014 9.237630 0.153301 0.935100 0.70533939E+01 0.68384843E+02 1.696150 1.641901 -1.365870 2.252556 0.993143 3.692930 10.931442 0.440775 1.433266 -0.676168 0.024502 -0.013819 -0.021959 0.035686 -0.004976 -0.003577 0.006081 0.020171 0.001616 -0.013511 0.000466 0.013045 1.725423 1.802276 -0.470126 -0.020806 1.858551 0.175467 1.515443 0.000136 19 H 3.141682 3.855749 10.191038 0.151492 0.937166 0.68429154E+01 0.64666237E+02 1.605678 1.546843 -0.750157 2.548322 0.999613 3.195847 8.805083 0.494296 1.311242 -0.703966 -0.030737 0.012120 0.015978 0.036701 -0.002657 -0.003689 0.004859 0.015217 0.008140 -0.010820 0.000952 0.009869 1.635965 1.643150 -0.044083 -0.366284 1.273678 0.033605 1.991066 0.000635 20 H 2.064071 4.117711 8.577693 0.262402 0.622547 0.40719520E+01 0.34479195E+02 1.310520 1.262130 -0.936281 2.511422 0.999968 2.875397 8.004785 0.493077 1.467022 -0.670942 -0.028659 -0.007294 0.012400 0.032067 0.003226 0.006593 0.007258 0.006325 0.024735 -0.010199 -0.004363 0.014562 1.349091 1.740540 -0.194797 -0.105671 1.124331 0.057871 1.182401 0.000863 21 H 7.141538 7.677584 7.954998 0.133114 0.988386 0.74632222E+01 0.71792962E+02 1.620964 1.579634 -0.908687 2.448064 0.998429 3.377863 9.270193 0.507847 1.253770 -0.714694 -0.008822 -0.010447 0.034587 0.037192 0.002571 -0.001993 0.004079 0.010989 0.022477 -0.010878 0.002159 0.008719 1.636265 1.928395 -0.096990 -0.241134 1.334277 -0.019721 1.646124 0.001664 22 H 8.127997 8.317285 6.770687 0.160900 1.078194 0.80144155E+01 0.77849602E+02 1.689151 1.619687 -0.879843 2.489617 0.999089 3.127656 8.400859 0.513688 1.227501 -0.724313 0.015055 0.016829 -0.023633 0.032686 0.004773 0.003302 -0.011734 -0.000187 0.018310 -0.014085 -0.000066 0.014151 1.703435 1.583472 0.280174 -0.137494 1.905343 -0.360868 1.621491 0.000002 23 H 7.324515 6.282404 9.237630 0.153298 0.935117 0.70535565E+01 0.68386781E+02 1.696166 1.641915 -1.365881 2.252548 0.993143 3.692971 10.931575 0.440775 1.433259 -0.676169 -0.024218 -0.014310 -0.021959 0.035686 0.011222 0.007055 0.000058 -0.001468 0.001615 -0.013510 0.000465 0.013045 1.725440 2.251647 0.210699 0.162364 1.409215 -0.069717 1.515458 0.000136 24 H 8.520286 7.046069 10.191038 0.151493 0.937176 0.68430155E+01 0.64667445E+02 1.605690 1.546855 -0.750171 2.548316 0.999613 3.195876 8.805192 0.494293 1.311243 -0.703965 0.025866 0.020559 0.015978 0.036702 0.007918 0.006053 0.000765 -0.003005 0.008142 -0.010820 0.000952 0.009869 1.635978 1.404234 0.182030 0.212248 1.512615 0.300412 1.991084 0.000635 25 H -4.217943 7.848327 8.577693 0.262403 0.622555 0.40720255E+01 0.34480000E+02 1.310535 1.262143 -0.936294 2.511416 0.999967 2.875435 8.004933 0.493073 1.467026 -0.670941 0.008012 0.028466 0.012400 0.032067 0.001125 0.002989 -0.009340 -0.008750 0.024736 -0.010199 -0.004364 0.014563 1.349106 1.447100 0.364232 0.102955 1.417806 0.062579 1.182413 0.000863 26 H 3.078214 10.023545 14.390502 0.133109 0.988411 0.74634736E+01 0.71795979E+02 1.620990 1.579659 -0.908716 2.448046 0.998428 3.377916 9.270375 0.507844 1.253767 -0.714694 -0.004639 -0.012864 -0.034586 0.037191 -0.003474 -0.004527 -0.000313 -0.009950 0.022476 -0.010878 0.002160 0.008718 1.636292 1.566828 -0.305764 -0.103490 1.695899 0.218693 1.646150 0.001664 27 H 3.138982 11.197694 0.677813 0.160897 1.078218 0.80146408E+01 0.77852361E+02 1.689177 1.619711 -0.879857 2.489607 0.999089 3.127697 8.401008 0.513684 1.227502 -0.724313 0.007046 0.021452 0.023633 0.032686 0.002468 0.011812 0.003007 -0.008174 0.018311 -0.014085 -0.000066 0.014151 1.703461 1.582260 0.279468 0.243780 1.906608 0.299514 1.621515 0.000003 28 H 1.778464 9.484418 13.107870 0.153297 0.935110 0.70534871E+01 0.68385949E+02 1.696159 1.641909 -1.365869 2.252554 0.993143 3.692959 10.931531 0.440776 1.433261 -0.676168 -0.000284 -0.028129 0.021959 0.035686 0.006246 0.003478 -0.006139 -0.018703 0.001616 -0.013510 0.000466 0.013045 1.725433 1.437347 -0.259433 0.141557 2.223501 -0.105752 1.515450 0.000136 29 H 1.841932 10.901818 12.154462 0.151492 0.937180 0.68430460E+01 0.64667772E+02 1.605692 1.546856 -0.750159 2.548320 0.999613 3.195879 8.805188 0.494295 1.311238 -0.703966 0.004871 0.032679 -0.015979 0.036701 0.005260 0.002365 -0.005624 -0.012213 0.008142 -0.010821 0.000953 0.009869 1.635979 1.327878 0.137946 -0.154041 1.588972 -0.334020 1.991087 0.000635 30 H 8.905822 0.271318 13.767807 0.262402 0.622560 0.40720656E+01 0.34480422E+02 1.310541 1.262149 -0.936291 2.511417 0.999967 2.875442 8.004960 0.493072 1.467026 -0.670942 0.020645 0.021173 -0.012400 0.032067 0.004351 0.009583 0.002081 0.002425 0.024735 -0.010199 -0.004363 0.014562 1.349113 1.109700 0.169432 -0.002717 1.755221 -0.120452 1.182418 0.000863 31 H -3.467802 9.348759 14.390502 0.133113 0.988406 0.74634309E+01 0.71795613E+02 1.620998 1.579666 -0.908718 2.448049 0.998428 3.377919 9.270448 0.507836 1.253786 -0.714690 0.013459 0.002417 -0.034587 0.037192 0.006045 0.002536 -0.003764 -0.001042 0.022477 -0.010878 0.002160 0.008719 1.636301 1.398838 0.208773 -0.137650 1.863907 -0.198973 1.646157 0.001664 32 H -4.515029 8.814310 0.677813 0.160897 1.078222 0.80146815E+01 0.77852846E+02 1.689180 1.619714 -0.879875 2.489599 0.999088 3.127705 8.401031 0.513684 1.227500 -0.724313 -0.022102 -0.004623 0.023633 0.032686 0.002306 -0.008511 0.008726 0.008363 0.018310 -0.014085 -0.000066 0.014151 1.703465 2.067551 0.000713 -0.381279 1.421324 0.061363 1.621518 0.000003 33 H -2.351029 8.492706 13.107870 0.153301 0.935102 0.70534154E+01 0.68385095E+02 1.696151 1.641902 -1.365873 2.252555 0.993143 3.692938 10.931464 0.440776 1.433264 -0.676168 0.024503 0.013819 0.021959 0.035687 0.004976 0.003577 0.006081 0.020171 0.001616 -0.013511 0.000466 0.013045 1.725425 1.802277 0.470127 0.020806 1.858552 0.175468 1.515445 0.000136 34 H -3.610268 7.838971 12.154462 0.151493 0.937173 0.68429855E+01 0.64667060E+02 1.605684 1.546849 -0.750158 2.548322 0.999613 3.195869 8.805152 0.494296 1.311238 -0.703966 -0.030737 -0.012120 -0.015978 0.036701 0.002658 0.003688 0.004859 0.015217 0.008141 -0.010820 0.000952 0.009869 1.635971 1.643156 0.044084 0.366287 1.273682 0.033606 1.991077 0.000635 35 H 8.816021 7.577009 13.767807 0.262403 0.622548 0.40719642E+01 0.34479362E+02 1.310527 1.262137 -0.936279 2.511423 0.999968 2.875410 8.004858 0.493073 1.467033 -0.670940 -0.028659 0.007294 -0.012400 0.032067 -0.003226 -0.006594 0.007258 0.006325 0.024735 -0.010199 -0.004362 0.014562 1.349098 1.740550 0.194799 0.105672 1.124337 0.057872 1.182407 0.000863 36 H 0.389588 4.017136 14.390502 0.133114 0.988384 0.74632035E+01 0.71792695E+02 1.620957 1.579628 -0.908691 2.448061 0.998429 3.377859 9.270159 0.507850 1.253764 -0.714695 -0.008822 0.010447 -0.034587 0.037192 -0.002571 0.001992 0.004079 0.010989 0.022477 -0.010878 0.002159 0.008719 1.636259 1.928387 0.096991 0.241131 1.334273 -0.019720 1.646117 0.001664 37 H 1.376047 3.377435 0.677813 0.160901 1.078163 0.80141195E+01 0.77845921E+02 1.689112 1.619652 -0.879829 2.489623 0.999089 3.127606 8.400650 0.513697 1.227492 -0.724315 0.015055 -0.016830 0.023633 0.032686 -0.004773 -0.003302 -0.011734 -0.000189 0.018308 -0.014084 -0.000066 0.014151 1.703395 1.583436 -0.280164 0.137489 1.905295 -0.360855 1.621454 0.000002 38 H 0.572565 5.412316 13.107870 0.153298 0.935114 0.70535317E+01 0.68386505E+02 1.696165 1.641915 -1.365883 2.252546 0.993143 3.692967 10.931573 0.440774 1.433263 -0.676168 -0.024218 0.014310 0.021959 0.035686 -0.011222 -0.007055 0.000058 -0.001468 0.001615 -0.013511 0.000465 0.013045 1.725439 2.251646 -0.210698 -0.162363 1.409215 -0.069717 1.515457 0.000136 39 H 1.768336 4.648651 12.154462 0.151493 0.937167 0.68429360E+01 0.64666517E+02 1.605683 1.546849 -0.750170 2.548317 0.999613 3.195854 8.805124 0.494293 1.311247 -0.703965 0.025866 -0.020559 -0.015978 0.036702 -0.007917 -0.006053 0.000765 -0.003006 0.008141 -0.010820 0.000952 0.009869 1.635970 1.404228 -0.182029 -0.212246 1.512609 0.300409 1.991073 0.000635 40 H 2.534007 3.846393 13.767807 0.262404 0.622549 0.40719752E+01 0.34479466E+02 1.310527 1.262136 -0.936293 2.511416 0.999967 2.875413 8.004858 0.493074 1.467028 -0.670941 0.008012 -0.028466 -0.012400 0.032067 -0.001125 -0.002989 -0.009340 -0.008750 0.024736 -0.010199 -0.004364 0.014563 1.349098 1.447091 -0.364229 -0.102954 1.417797 0.062578 1.182406 0.000863 41 H -3.078214 10.023545 6.942002 0.133108 0.988426 0.74636282E+01 0.71797959E+02 1.621017 1.579684 -0.908734 2.448038 0.998428 3.377959 9.270576 0.507835 1.253781 -0.714691 0.004639 -0.012864 -0.034586 0.037191 0.003474 0.004527 -0.000313 -0.009951 0.022476 -0.010879 0.002161 0.008718 1.636320 1.566854 0.305772 0.103493 1.695928 0.218698 1.646177 0.001664 42 H -3.138982 11.197694 8.126314 0.160897 1.078230 0.80147628E+01 0.77853858E+02 1.689191 1.619724 -0.879878 2.489597 0.999088 3.127717 8.401084 0.513682 1.227503 -0.724312 -0.007046 0.021453 0.023633 0.032686 -0.002468 -0.011812 0.003007 -0.008176 0.018312 -0.014085 -0.000065 0.014151 1.703476 1.582273 -0.279471 -0.243783 1.906626 0.299519 1.621529 0.000003 43 H -1.778464 9.484418 5.659370 0.153297 0.935112 0.70535052E+01 0.68386174E+02 1.696161 1.641911 -1.365875 2.252551 0.993143 3.692967 10.931562 0.440775 1.433261 -0.676168 0.000285 -0.028129 0.021959 0.035686 -0.006246 -0.003478 -0.006139 -0.018704 0.001616 -0.013511 0.000466 0.013045 1.725435 1.437349 0.259433 -0.141558 2.223504 -0.105752 1.515453 0.000136 44 H -1.841932 10.901818 4.705962 0.151492 0.937179 0.68430389E+01 0.64667684E+02 1.605690 1.546855 -0.750157 2.548321 0.999613 3.195879 8.805185 0.494295 1.311237 -0.703966 -0.004871 0.032679 -0.015979 0.036701 -0.005260 -0.002365 -0.005624 -0.012213 0.008142 -0.010821 0.000953 0.009869 1.635978 1.327877 -0.137946 0.154041 1.588971 -0.334020 1.991086 0.000635 45 H 4.598078 0.271318 6.319307 0.262402 0.622554 0.40720176E+01 0.34479943E+02 1.310538 1.262147 -0.936284 2.511420 0.999968 2.875428 8.004935 0.493069 1.467038 -0.670940 -0.020646 0.021173 -0.012400 0.032067 -0.004351 -0.009583 0.002081 0.002425 0.024735 -0.010199 -0.004363 0.014562 1.349110 1.109697 -0.169431 0.002717 1.755216 -0.120452 1.182416 0.000863 46 H 3.467802 9.348759 6.942002 0.133114 0.988386 0.74632282E+01 0.71793023E+02 1.620963 1.579633 -0.908704 2.448055 0.998429 3.377866 9.270197 0.507848 1.253768 -0.714694 -0.013458 0.002417 -0.034587 0.037192 -0.006044 -0.002536 -0.003765 -0.001041 0.022477 -0.010878 0.002159 0.008719 1.636264 1.398810 -0.208765 0.137644 1.863863 -0.198966 1.646121 0.001664 47 H 4.515029 8.814310 8.126314 0.160899 1.078181 0.80142875E+01 0.77847986E+02 1.689132 1.619670 -0.879839 2.489616 0.999089 3.127637 8.400766 0.513694 1.227494 -0.724315 0.022102 -0.004623 0.023633 0.032686 -0.002305 0.008511 0.008726 0.008362 0.018308 -0.014084 -0.000067 0.014151 1.703415 2.067484 -0.000713 0.381261 1.421287 0.061360 1.621473 0.000002 48 H 2.351029 8.492706 5.659370 0.153301 0.935100 0.70533930E+01 0.68384835E+02 1.696150 1.641901 -1.365870 2.252556 0.993143 3.692930 10.931443 0.440775 1.433267 -0.676168 -0.024502 0.013819 0.021959 0.035686 -0.004976 -0.003577 0.006081 0.020171 0.001616 -0.013511 0.000466 0.013045 1.725423 1.802276 -0.470126 -0.020806 1.858551 0.175467 1.515443 0.000136 49 H 3.610268 7.838971 4.705962 0.151492 0.937166 0.68429157E+01 0.64666238E+02 1.605678 1.546843 -0.750157 2.548322 0.999613 3.195847 8.805082 0.494296 1.311242 -0.703966 0.030737 -0.012120 -0.015978 0.036701 -0.002657 -0.003689 0.004859 0.015217 0.008140 -0.010820 0.000952 0.009869 1.635964 1.643150 -0.044083 -0.366284 1.273677 0.033605 1.991066 0.000635 50 H 4.687879 7.577009 6.319307 0.262402 0.622547 0.40719520E+01 0.34479195E+02 1.310520 1.262130 -0.936281 2.511422 0.999968 2.875397 8.004785 0.493077 1.467022 -0.670942 0.028659 0.007294 -0.012400 0.032067 0.003226 0.006594 0.007258 0.006325 0.024735 -0.010199 -0.004363 0.014562 1.349091 1.740540 -0.194797 -0.105671 1.124331 0.057871 1.182401 0.000863 51 H -0.389588 4.017136 6.942002 0.133114 0.988385 0.74632144E+01 0.71792865E+02 1.620963 1.579633 -0.908686 2.448064 0.998429 3.377861 9.270185 0.507847 1.253770 -0.714694 0.008822 0.010447 -0.034587 0.037192 0.002571 -0.001993 0.004079 0.010989 0.022477 -0.010878 0.002159 0.008719 1.636264 1.928393 -0.096990 -0.241133 1.334277 -0.019721 1.646123 0.001664 52 H -1.376047 3.377435 8.126314 0.160901 1.078195 0.80144215E+01 0.77849684E+02 1.689152 1.619688 -0.879842 2.489617 0.999089 3.127656 8.400863 0.513688 1.227501 -0.724313 -0.015055 -0.016829 0.023633 0.032686 0.004773 0.003302 -0.011734 -0.000187 0.018310 -0.014085 -0.000066 0.014151 1.703436 1.583473 0.280174 -0.137494 1.905344 -0.360869 1.621492 0.000002 53 H -0.572565 5.412316 5.659370 0.153298 0.935117 0.70535556E+01 0.68386773E+02 1.696166 1.641915 -1.365881 2.252548 0.993143 3.692971 10.931576 0.440775 1.433259 -0.676169 0.024218 0.014310 0.021959 0.035686 0.011222 0.007055 0.000058 -0.001468 0.001615 -0.013510 0.000465 0.013045 1.725440 2.251647 0.210699 0.162364 1.409215 -0.069717 1.515458 0.000136 54 H -1.768336 4.648651 4.705962 0.151493 0.937176 0.68430161E+01 0.64667448E+02 1.605690 1.546855 -0.750171 2.548316 0.999613 3.195876 8.805190 0.494294 1.311242 -0.703965 -0.025866 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-0.879857 2.489608 0.999089 3.127696 8.401004 0.513684 1.227501 -0.724313 -0.007046 -0.021452 -0.023633 0.032686 0.002468 0.011812 0.003007 -0.008174 0.018311 -0.014085 -0.000066 0.014151 1.703460 1.582259 0.279467 0.243780 1.906607 0.299514 1.621513 0.000003 58 H 4.973486 2.210302 1.789130 0.153297 0.935110 0.70534880E+01 0.68385957E+02 1.696159 1.641909 -1.365869 2.252554 0.993143 3.692959 10.931530 0.440776 1.433261 -0.676169 0.000284 0.028129 -0.021959 0.035686 0.006246 0.003478 -0.006139 -0.018703 0.001616 -0.013510 0.000466 0.013045 1.725433 1.437347 -0.259433 0.141557 2.223501 -0.105752 1.515450 0.000136 59 H 4.910018 0.792902 2.742538 0.151492 0.937180 0.68430476E+01 0.64667788E+02 1.605691 1.546856 -0.750159 2.548320 0.999613 3.195879 8.805187 0.494295 1.311237 -0.703966 -0.004871 -0.032679 0.015978 0.036701 0.005260 0.002365 -0.005624 -0.012213 0.008142 -0.010821 0.000953 0.009869 1.635979 1.327878 0.137946 -0.154041 1.588972 -0.334020 1.991087 0.000635 60 H -2.153872 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0.008971 167 O 6.153727 2.140134 14.059789 -0.630427 36.800501 0.68144084E+03 0.17394153E+05 8.790266 8.157871 -0.016965 2.032623 0.993636 29.116025 79.050146 0.655200 0.366232 -1.132507 -0.013207 -0.010666 0.023656 0.029117 0.004704 0.002486 0.063401 0.073320 -0.024177 -0.084958 0.037264 0.047694 9.167811 11.075295 -0.241804 0.303643 8.954183 -2.190332 7.473954 -0.001390 168 O 4.305719 2.817258 13.073607 -0.596358 33.720287 0.51095923E+03 0.12112563E+05 8.222482 6.954396 0.599604 2.246944 0.995157 27.628148 71.818240 0.727935 0.354947 -1.143679 0.003558 -0.001433 0.011698 0.012311 -0.073670 0.023086 0.008309 -0.098844 0.079679 -0.106427 0.030723 0.075705 9.159584 8.405603 -3.464618 1.883114 9.816398 -3.457126 9.256751 0.000835 169 O 7.566235 0.865409 1.565675 -0.527862 32.101288 0.50356973E+03 0.11891709E+05 7.938051 6.912500 0.599736 2.256919 0.997599 26.773436 69.419547 0.728919 0.355830 -1.143189 -0.010312 0.000327 0.012467 0.016182 -0.027529 -0.035089 0.009070 -0.098740 0.109811 -0.083374 0.024361 0.059013 8.629863 6.719629 -1.432891 -1.908991 8.842810 3.963936 10.327150 0.052326 170 O 7.090223 2.061779 3.342887 -0.612596 40.716729 0.57854560E+03 0.14141705E+05 9.356547 7.442046 0.333905 2.160057 0.994426 27.922364 73.608122 0.698013 0.358987 -1.140903 0.023762 -0.057043 -0.031654 0.069430 0.012540 0.015683 -0.014655 -0.114355 0.131861 -0.082864 0.027780 0.055084 10.772866 6.307162 1.465450 1.901807 10.478547 5.832817 15.532890 0.008972 171 O 8.573626 4.259217 14.059789 -0.630406 36.797635 0.68136955E+03 0.17391824E+05 8.789690 8.157344 -0.016879 2.032669 0.993642 29.114781 79.044804 0.655236 0.366223 -1.132518 0.015830 -0.006123 0.023648 0.029109 -0.034089 -0.056125 -0.029536 -0.028484 -0.024156 -0.084922 0.037243 0.047679 9.167194 9.274424 -0.797652 1.744932 10.753667 1.357915 7.473490 -0.001391 172 O 8.911224 2.320232 13.073607 -0.596342 33.718632 0.51092876E+03 0.12111641E+05 8.222163 6.954145 0.599933 2.247055 0.995162 27.627545 71.815708 0.727956 0.354943 -1.143684 -0.000547 0.003787 0.011699 0.012309 0.079643 -0.018740 0.015840 -0.078189 0.079689 -0.106438 0.030726 0.075712 9.159211 6.462976 2.343083 2.052277 11.758280 3.359209 9.256377 0.000835 173 O 8.971316 6.119847 1.565675 -0.527861 32.101639 0.50357587E+03 0.11891897E+05 7.938126 6.912558 0.599687 2.256901 0.997599 26.773564 69.420129 0.728913 0.355831 -1.143187 0.004873 -0.009093 0.012460 0.016177 0.056519 0.009695 -0.034921 0.001684 0.109796 -0.083372 0.024365 0.059007 8.629957 7.071174 1.635834 -2.478420 8.491412 -3.635250 10.327286 0.052324 174 O 8.173235 5.109423 3.342887 -0.612548 40.714802 0.57850177E+03 0.14140378E+05 9.356318 7.441813 0.333648 2.160003 0.994428 27.921214 73.604633 0.698016 0.358991 -1.140899 0.037506 0.049067 -0.031653 0.069399 0.043276 0.004817 0.020874 0.078909 0.131896 -0.082889 0.027834 0.055055 10.772651 10.704592 1.073522 -6.002241 6.080720 -1.269421 15.532640 0.008971 175 O 5.528497 5.295369 14.059789 -0.630405 36.797633 0.68136914E+03 0.17391821E+05 8.789722 8.157369 -0.016919 2.032663 0.993636 29.114717 79.044803 0.655231 0.366226 -1.132515 -0.002628 0.016761 0.023662 0.029115 0.029381 0.053656 -0.033839 -0.044821 -0.024179 -0.084939 0.037253 0.047686 9.167242 9.693191 1.039331 -2.048572 10.334963 0.832168 7.473572 -0.001391 176 O 7.038908 6.557230 13.073607 -0.596359 33.719371 0.51094447E+03 0.12112119E+05 8.222308 6.954276 0.599713 2.246985 0.995157 27.627872 71.817097 0.727945 0.354945 -1.143681 -0.003007 -0.002342 0.011698 0.012303 -0.005964 -0.004349 -0.024144 0.177037 0.079717 -0.106439 0.030733 0.075706 9.159373 12.463799 1.121405 -3.935367 5.757786 0.097771 9.256533 0.000835 177 O 3.718299 4.709464 1.565675 -0.527857 32.101457 0.50357042E+03 0.11891732E+05 7.938094 6.912515 0.599706 2.256909 0.997599 26.773437 69.419617 0.728917 0.355831 -1.143188 0.005442 0.008762 0.012462 0.016177 -0.028988 0.025395 0.025854 0.097043 0.109798 -0.083367 0.024362 0.059006 8.629936 9.553007 -0.202930 4.387436 6.009533 -0.328739 10.327270 0.052325 178 O 4.992392 4.523518 3.342887 -0.612559 40.717479 0.57855180E+03 0.14141948E+05 9.356829 7.442221 0.333268 2.159871 0.994425 27.922134 73.608671 0.697983 0.359000 -1.140889 -0.061254 0.007943 -0.031653 0.069405 -0.055795 -0.020493 -0.006257 0.035504 0.131904 -0.082879 0.027816 0.055063 10.773242 8.166891 -2.539066 4.100763 8.619284 -4.563547 15.533550 0.008970 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 5.998323 The total net atomic charge of the unit cell is 0.000006 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= 66446 The rms potential error without charges in kcal/mol is= 6.79786 The rms potential error with partial charges in kcal/mol is= 0.84118 The RRMSE value at monopole order= 0.12374 The rms potential error with partial charges and cloud penetration in kcal/mol is= 0.83375 The RRMSE value at monopole order with cloud penetration is= 0.12265 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.60086 The RRMSE value at dipole order= 0.08839 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.59139 The RRMSE value at dipole order with cloud penetration= 0.08700 ****************************************************** 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.