178 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 13.559000 0.000000 0.000000 }, { -6.779500 11.742438 0.000000 }, { 0.000000 0.000000 14.999000 }] La 0.000000 7.828214 12.456370 1.855801 La 6.779500 3.914224 10.042130 1.855838 La 6.779500 3.914224 2.542630 1.855803 La 0.000000 7.828214 4.956870 1.855840 Cu 3.389750 5.871219 0.000000 0.772141 Cu -3.389750 5.871219 0.000000 0.772034 Cu 6.779500 0.000000 0.000000 0.772143 Cu -3.389750 5.871219 7.499500 0.772141 Cu 3.389750 5.871219 7.499500 0.772139 Cu 6.779500 0.000000 7.499500 0.772258 H 4.738193 7.603229 1.145924 0.256197 H 2.418248 8.552018 1.918372 0.145328 H 3.556526 7.975464 2.827312 0.142470 H 4.540231 8.746942 14.294047 0.140739 H 3.696183 9.591223 0.311979 0.126138 H 10.994993 3.837429 1.145924 0.256167 H -0.582359 5.372165 1.918372 0.145308 H -1.650808 4.674665 2.827312 0.142455 H -1.474541 3.437012 14.294047 0.140729 H -0.321348 3.745838 0.311979 0.126118 H 4.605314 0.301781 1.145924 0.256185 H -1.835889 9.560693 1.918372 0.145340 H -1.905717 10.834748 2.827312 0.142464 H -3.065690 11.300922 14.294047 0.140729 H -3.374835 10.147815 0.311979 0.126146 H -2.041307 4.139209 6.353576 0.256195 H 9.197748 3.190420 5.581128 0.145314 H 10.336026 3.766974 4.672189 0.142492 H 11.319731 2.995496 8.204453 0.140750 H 10.475683 2.151215 7.187521 0.126136 H 4.215493 7.905009 6.353576 0.256183 H 6.197141 6.370273 5.581128 0.145326 H 5.128692 7.067773 4.672189 0.142483 H 5.304959 8.305426 8.204453 0.140744 H 6.458152 7.996600 7.187521 0.126146 H -2.174186 11.440657 6.353576 0.256213 H 4.943611 2.181745 5.581128 0.145342 H 4.873783 0.907690 4.672189 0.142499 H 3.713810 0.441516 8.204453 0.140753 H 3.404665 1.594623 7.187521 0.126164 H 2.041307 4.139209 13.853076 0.256197 H 4.361252 3.190420 13.080628 0.145327 H 3.222974 3.766974 12.171689 0.142470 H 2.239269 2.995496 0.704953 0.140739 H 3.083317 2.151215 14.687021 0.126138 H -4.215493 7.905009 13.853076 0.256167 H 7.361859 6.370273 13.080628 0.145308 H 8.430308 7.067773 12.171689 0.142455 H 8.254041 8.305426 0.704953 0.140729 H 7.100848 7.996600 14.687021 0.126119 H 2.174186 11.440657 13.853076 0.256185 H 8.615389 2.181745 13.080628 0.145340 H 8.685217 0.907690 12.171689 0.142464 H 9.845190 0.441516 0.704953 0.140729 H 10.154335 1.594623 14.687021 0.126147 H 8.820807 7.603229 8.645424 0.256195 H -2.418248 8.552018 9.417872 0.145314 H -3.556526 7.975464 10.326812 0.142491 H -4.540231 8.746942 6.794547 0.140749 H -3.696183 9.591223 7.811479 0.126136 H 2.564007 3.837429 8.645424 0.256183 H 0.582359 5.372165 9.417872 0.145326 H 1.650808 4.674665 10.326812 0.142483 H 1.474541 3.437012 6.794547 0.140743 H 0.321348 3.745838 7.811479 0.126146 H 8.953686 0.301781 8.645424 0.256213 H 1.835889 9.560693 9.417872 0.145341 H 1.905717 10.834748 10.326812 0.142499 H 3.065690 11.300922 6.794547 0.140752 H 3.374835 10.147815 7.811479 0.126164 C 3.001963 7.789933 2.053363 -0.247097 C 2.151813 6.573417 2.345844 0.675782 C 2.507059 8.550843 13.979068 0.638798 C 3.749064 8.736374 14.855010 -0.231288 C -1.534201 5.247696 2.053363 -0.247095 C -2.162660 6.592205 2.345844 0.675786 C -0.627782 5.295840 13.979068 0.638814 C -1.088110 4.127467 14.855010 -0.231285 C -1.467762 10.447247 2.053363 -0.247092 C 0.010847 10.319255 2.345844 0.675796 C -1.879277 9.638193 13.979068 0.638803 C -2.660954 10.621035 14.855010 -0.231288 C 9.781463 3.952505 5.446137 -0.247095 C 8.931313 5.169021 5.153656 0.675782 C 9.286559 3.191595 8.519432 0.638798 C 10.528563 3.006064 7.643490 -0.231303 C 5.245299 6.494742 5.446137 -0.247092 C 4.616839 5.150233 5.153656 0.675774 C 6.151718 6.446598 8.519432 0.638801 C 5.691390 7.614971 7.643490 -0.231299 C 5.311738 1.295191 5.446137 -0.247094 C 6.790347 1.423183 5.153656 0.675787 C 4.900223 2.104245 8.519432 0.638792 C 4.118546 1.121403 7.643490 -0.231305 C 3.777537 3.952505 12.945637 -0.247096 C 4.627687 5.169021 12.653156 0.675782 C 4.272441 3.191595 1.019932 0.638799 C 3.030436 3.006064 0.143990 -0.231288 C 8.313701 6.494742 12.945637 -0.247095 C 8.942160 5.150233 12.653156 0.675786 C 7.407282 6.446598 1.019932 0.638814 C 7.867610 7.614971 0.143990 -0.231285 C 8.247262 1.295191 12.945637 -0.247091 C 6.768653 1.423183 12.653156 0.675796 C 8.658777 2.104245 1.019932 0.638804 C 9.440454 1.121403 0.143990 -0.231288 C -3.001963 7.789933 9.552863 -0.247094 C -2.151813 6.573417 9.845344 0.675782 C -2.507059 8.550843 6.479568 0.638798 C -3.749063 8.736374 7.355510 -0.231303 C 1.534201 5.247696 9.552863 -0.247092 C 2.162660 6.592205 9.845344 0.675774 C 0.627782 5.295840 6.479568 0.638801 C 1.088110 4.127467 7.355510 -0.231299 C 1.467762 10.447247 9.552863 -0.247093 C -0.010847 10.319255 9.845344 0.675787 C 1.879277 9.638193 6.479568 0.638792 C 2.660954 10.621035 7.355510 -0.231305 N 3.873128 7.643153 0.866942 -0.277936 N -2.096899 4.566634 0.866942 -0.277969 N -1.776229 11.275089 0.866942 -0.277938 N 10.652628 4.099285 6.632558 -0.277934 N 4.682601 7.175804 6.632558 -0.277935 N 5.003271 0.467349 6.632558 -0.277903 N 2.906372 4.099285 14.132058 -0.277936 N 8.876399 7.175804 14.132058 -0.277968 N 8.555729 0.467349 14.132058 -0.277938 N -3.873128 7.643153 8.366442 -0.277935 N 2.096899 4.566634 8.366442 -0.277935 N 1.776229 11.275089 8.366442 -0.277903 O 1.833855 7.471713 14.147057 -0.642421 O 2.191134 9.408041 13.151123 -0.583748 O 2.219608 5.596446 1.567395 -0.530089 O 1.437932 6.628606 3.361276 -0.617540 O -1.225734 6.418417 14.147057 -0.642401 O 0.272536 5.140839 13.151123 -0.583785 O -3.042640 7.021978 1.567395 -0.530166 O -1.757924 7.182849 3.361276 -0.617617 O -0.608121 9.594746 14.147057 -0.642429 O -2.463670 8.935995 13.151123 -0.583731 O 0.823031 10.866452 1.567395 -0.530108 O 0.319992 9.673420 3.361276 -0.617603 O 8.613355 4.270725 8.351443 -0.642422 O 8.970634 2.334397 9.347377 -0.583741 O 8.999108 6.145992 5.932105 -0.530096 O 8.217432 5.113832 4.138224 -0.617517 O 5.553766 5.324021 8.351443 -0.642427 O 7.052036 6.601599 9.347377 -0.583727 O 3.736860 4.720460 5.932105 -0.530112 O 5.021576 4.559589 4.138224 -0.617531 O 6.171379 2.147692 8.351443 -0.642438 O 4.315830 2.806443 9.347377 -0.583700 O 7.602531 0.875986 5.932105 -0.530042 O 7.099492 2.069018 4.138224 -0.617498 O 4.945645 4.270725 0.851943 -0.642421 O 4.588366 2.334397 1.847877 -0.583748 O 4.559892 6.145992 13.431605 -0.530089 O 5.341568 5.113832 11.637724 -0.617540 O 8.005234 5.324021 0.851943 -0.642401 O 6.506964 6.601599 1.847877 -0.583785 O 9.822140 4.720460 13.431605 -0.530166 O 8.537424 4.559589 11.637724 -0.617616 O 7.387621 2.147692 0.851943 -0.642429 O 9.243170 2.806443 1.847877 -0.583731 O 5.956469 0.875986 13.431605 -0.530108 O 6.459508 2.069018 11.637724 -0.617603 O -1.833855 7.471713 6.647557 -0.642422 O -2.191134 9.408041 5.651623 -0.583741 O -2.219608 5.596446 9.066896 -0.530096 O -1.437932 6.628606 10.860776 -0.617517 O 1.225734 6.418417 6.647557 -0.642427 O -0.272536 5.140839 5.651623 -0.583728 O 3.042640 7.021978 9.066896 -0.530112 O 1.757924 7.182849 10.860776 -0.617530 O 0.608121 9.594746 6.647557 -0.642438 O 2.463670 8.935995 5.651623 -0.583700 O -0.823031 10.866452 9.066896 -0.530042 O -0.319992 9.673420 10.860776 -0.617498 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 0.000000 7.828214 12.456370 1.855801 234.691255 0.68916760E+04 0.29415037E+06 28.959861 25.971688 1.083443 1.920736 0.999969 108.909659 309.854888 0.390980 0.367034 -1.207142 -0.000024 -0.000047 0.011979 0.011979 -0.000029 0.000030 -0.000067 -0.000101 -0.007766 -0.002590 0.001236 0.001354 32.302693 27.432652 0.000383 -0.000015 27.431673 0.000007 42.043752 0.003995 2 La 6.779500 3.914224 10.042130 1.855838 234.686101 0.68913739E+04 0.29413460E+06 28.959624 25.971264 1.083373 1.920724 0.999969 108.908436 309.851062 0.390980 0.367038 -1.207137 0.000016 0.000034 -0.011884 0.011884 0.000025 -0.000017 -0.000063 -0.000113 -0.007744 -0.002582 0.001229 0.001353 32.302664 27.432329 -0.000295 0.000171 27.431413 -0.000257 42.044249 0.004004 3 La 6.779500 3.914224 2.542630 1.855803 234.691222 0.68916737E+04 0.29415021E+06 28.959845 25.971672 1.083451 1.920739 0.999969 108.909584 309.854529 0.390981 0.367034 -1.207142 0.000024 0.000047 -0.011979 0.011979 -0.000029 0.000030 -0.000068 -0.000101 -0.007766 -0.002590 0.001236 0.001354 32.302675 27.432641 0.000382 -0.000015 27.431660 0.000006 42.043725 0.003992 4 La 0.000000 7.828214 4.956870 1.855840 234.686060 0.68913716E+04 0.29413445E+06 28.959612 25.971252 1.083380 1.920726 0.999969 108.908377 309.850792 0.390980 0.367038 -1.207137 -0.000016 -0.000034 0.011884 0.011884 0.000025 -0.000017 -0.000063 -0.000113 -0.007744 -0.002582 0.001229 0.001353 32.302651 27.432321 -0.000294 0.000171 27.431404 -0.000257 42.044227 0.003991 5 Cu 3.389750 5.871219 0.000000 0.772141 57.234980 0.11353033E+04 0.31511132E+05 12.586037 11.443298 1.470771 2.394896 0.995458 41.237527 101.168453 0.510190 0.432536 -1.135060 -0.000000 0.000000 -0.000000 0.000000 -0.000620 -0.072910 -0.047950 0.039633 0.077815 -0.081854 -0.018130 0.099984 14.040384 11.538333 -4.173981 -3.000230 15.887584 3.046047 14.695235 0.748036 6 Cu -3.389750 5.871219 0.000000 0.772034 57.241229 0.11354487E+04 0.31516412E+05 12.587359 11.444360 1.470324 2.394738 0.995455 41.238873 101.176255 0.510141 0.432560 -1.135035 -0.000000 -0.000000 -0.000000 0.000000 0.017414 -0.005004 0.087165 -0.018716 0.077893 -0.081858 -0.018179 0.100037 14.042025 18.417326 0.203714 4.138796 9.011675 1.075456 14.697074 0.748250 7 Cu 6.779500 0.000000 0.000000 0.772143 57.235760 0.11353199E+04 0.31511729E+05 12.586200 11.443419 1.470699 2.394873 0.995457 41.237681 101.169313 0.510185 0.432538 -1.135057 0.000000 -0.000000 -0.000000 0.000000 -0.016846 0.077986 -0.039169 -0.020898 0.077813 -0.081863 -0.018123 0.099986 14.040587 11.185715 3.970419 -1.137892 16.240623 -4.121488 14.695423 0.748032 8 Cu -3.389750 5.871219 7.499500 0.772141 57.235151 0.11353056E+04 0.31511214E+05 12.586075 11.443317 1.470763 2.394894 0.995458 41.237546 101.168557 0.510189 0.432536 -1.135059 -0.000000 -0.000000 0.000000 0.000000 0.000620 0.072901 -0.047953 0.039611 0.077863 -0.081849 -0.018131 0.099980 14.040440 11.538295 4.174005 3.000236 15.887583 3.046041 14.695442 0.748031 9 Cu 3.389750 5.871219 7.499500 0.772139 57.236191 0.11353249E+04 0.31511904E+05 12.586264 11.443438 1.470701 2.394872 0.995458 41.237737 101.169491 0.510185 0.432538 -1.135057 0.000000 -0.000000 0.000000 0.000000 -0.017460 0.005072 0.087120 -0.018721 0.077869 -0.081856 -0.018131 0.099987 14.040706 18.415472 -0.203716 -4.138211 9.010907 1.075312 14.695739 0.748028 10 Cu 6.779500 0.000000 7.499500 0.772258 57.229219 0.11351650E+04 0.31506094E+05 12.584796 11.442273 1.471191 2.395047 0.995460 41.236293 101.160995 0.510239 0.432511 -1.135085 -0.000000 -0.000000 -0.000000 0.000000 0.016874 -0.077973 -0.039072 -0.020982 0.077783 -0.081854 -0.018068 0.099922 14.038852 11.184418 -3.969746 1.137684 16.238478 -4.120713 14.693659 0.747776 11 H 4.738193 7.603229 1.145924 0.256197 0.692320 0.46591222E+01 0.40784488E+02 1.401098 1.344666 -1.032607 2.456630 0.998783 3.022259 8.542494 0.480794 1.455311 -0.672581 0.029525 0.003859 0.013279 0.032603 0.003098 -0.006578 -0.007296 0.006721 0.020919 -0.009994 -0.003888 0.013882 1.445177 1.886609 -0.208016 0.120926 1.192760 -0.065290 1.256163 0.000767 12 H 2.418248 8.552018 1.918372 0.145328 0.981172 0.75311601E+01 0.73964220E+02 1.730655 1.679324 -1.303654 2.276022 0.993401 3.699065 10.895304 0.444128 1.404230 -0.682016 -0.017192 0.022826 -0.010037 0.030288 -0.003442 0.001833 -0.003830 0.009881 -0.000883 -0.007368 -0.000008 0.007376 1.758431 1.810023 -0.508632 0.021895 1.956516 -0.123102 1.508755 0.000171 13 H 3.556526 7.975464 2.827312 0.142470 0.996489 0.74282054E+01 0.71347959E+02 1.646483 1.590440 -0.671918 2.574050 0.999905 3.236329 8.865221 0.499375 1.276973 -0.711666 0.018728 0.006016 0.022442 0.029842 0.003173 0.002158 0.000484 0.010615 0.015468 -0.008762 0.002040 0.006722 1.673709 1.628239 -0.017487 0.371709 1.325900 0.042288 2.066987 0.000624 14 H 4.540231 8.746942 14.294047 0.140739 1.147715 0.88014830E+01 0.87471765E+02 1.749653 1.685395 -0.964586 2.431863 0.997830 3.304856 8.962426 0.509232 1.210260 -0.727286 0.023522 -0.002720 -0.021184 0.031772 -0.002257 -0.006631 -0.008697 0.005028 0.018394 -0.012573 -0.000091 0.012664 1.768285 2.136841 -0.116018 -0.377562 1.489254 0.018226 1.678761 -0.000050 15 H 3.696183 9.591223 0.311979 0.126138 1.038022 0.77836613E+01 0.75241943E+02 1.649365 1.594310 -0.704375 2.541920 0.999701 3.295147 8.900188 0.517413 1.224596 -0.722970 -0.003718 0.021935 0.018909 0.029198 -0.002584 0.003680 0.001488 -0.015117 0.019845 -0.012099 0.004441 0.007658 1.670824 1.387558 -0.160953 -0.046170 2.134519 0.254447 1.490393 0.001802 16 H 10.994993 3.837429 1.145924 0.256167 0.692399 0.46597762E+01 0.40791407E+02 1.401165 1.344728 -1.032532 2.456639 0.998783 3.022446 8.542986 0.480804 1.455241 -0.672593 -0.011427 -0.027495 0.013278 0.032601 0.001367 -0.003034 0.009347 -0.008728 0.020924 -0.010003 -0.003883 0.013885 1.445248 1.546449 0.404482 -0.117015 1.533073 -0.072084 1.256221 0.000766 17 H -0.582359 5.372165 1.918372 0.145308 0.981253 0.75319399E+01 0.73973636E+02 1.730728 1.679392 -1.303625 2.276015 0.993400 3.699257 10.895923 0.444127 1.404198 -0.682021 0.028360 0.003475 -0.010042 0.030285 0.005998 -0.004233 0.000328 0.001023 -0.000881 -0.007367 -0.000008 0.007375 1.758507 2.360494 0.190896 -0.117564 1.406210 0.042593 1.508817 0.000170 18 H -1.650808 4.674665 2.827312 0.142455 0.996593 0.74291848E+01 0.71359615E+02 1.646577 1.590527 -0.671880 2.574041 0.999905 3.236551 8.865927 0.499370 1.276944 -0.711671 -0.004159 -0.019223 0.022435 0.029836 0.003011 -0.000661 -0.002110 -0.010799 0.015467 -0.008761 0.002040 0.006721 1.673806 1.416703 0.139672 -0.149245 1.537592 -0.343081 2.067124 0.000623 19 H -1.474541 3.437012 14.294047 0.140729 1.147863 0.88029361E+01 0.87489858E+02 1.749796 1.685526 -0.964676 2.431799 0.997829 3.305122 8.963348 0.509215 1.210249 -0.727288 -0.014122 -0.019003 -0.021180 0.031767 0.003308 -0.004219 0.010088 0.001396 0.018392 -0.012573 -0.000087 0.012660 1.768432 1.751772 0.338464 0.204591 1.874627 0.317903 1.678897 -0.000051 20 H -0.321348 3.745838 0.311979 0.126118 1.038141 0.77847781E+01 0.75255292E+02 1.649468 1.594404 -0.704413 2.541875 0.999701 3.295384 8.900923 0.517408 1.224565 -0.722976 0.020848 -0.007741 0.018914 0.029195 -0.005252 -0.000549 -0.003932 0.012035 0.019851 -0.012100 0.004439 0.007661 1.670930 2.087316 -0.242988 0.243467 1.434990 -0.087247 1.490483 0.001800 21 H 4.605314 0.301781 1.145924 0.256185 0.692364 0.46594775E+01 0.40788192E+02 1.401126 1.344692 -1.032590 2.456628 0.998783 3.022348 8.542682 0.480805 1.455257 -0.672590 -0.018104 0.023639 0.013279 0.032602 -0.004460 0.009608 -0.002049 0.002004 0.020917 -0.009995 -0.003888 0.013882 1.445207 1.186096 -0.196443 -0.003921 1.893339 0.137376 1.256187 0.000768 22 H -1.835889 9.560693 1.918372 0.145340 0.981139 0.75308578E+01 0.73960727E+02 1.730639 1.679308 -1.303733 2.275999 0.993401 3.699022 10.895244 0.444121 1.404260 -0.682010 -0.011173 -0.026305 -0.010037 0.030291 -0.002559 0.002401 0.003503 -0.010899 -0.000877 -0.007369 -0.000007 0.007375 1.758415 1.479391 0.317746 0.095660 2.287115 0.080511 1.508740 0.000170 23 H -1.905717 10.834748 2.827312 0.142464 0.996510 0.74283956E+01 0.71350172E+02 1.646498 1.590453 -0.671868 2.574066 0.999905 3.236365 8.865315 0.499376 1.276963 -0.711668 -0.014575 0.013206 0.022440 0.029839 -0.006183 -0.001498 0.001626 0.000186 0.015468 -0.008763 0.002041 0.006722 1.673723 1.386352 -0.122174 -0.222480 1.567810 0.300768 2.067007 0.000623 24 H -3.065690 11.300922 14.294047 0.140729 1.147775 0.88020659E+01 0.87478913E+02 1.749701 1.685440 -0.964595 2.431845 0.997830 3.304968 8.962768 0.509230 1.210244 -0.727290 -0.009405 0.021727 -0.021183 0.031768 -0.001048 0.010848 -0.001394 -0.006425 0.018391 -0.012574 -0.000089 0.012663 1.768335 1.550715 -0.222412 0.173003 2.075482 -0.336106 1.678807 -0.000050 25 H -3.374835 10.147815 0.311979 0.126146 1.038024 0.77837165E+01 0.75242985E+02 1.649404 1.594345 -0.704427 2.541906 0.999701 3.295165 8.900412 0.517390 1.224642 -0.722959 -0.017138 -0.014194 0.018908 0.029201 0.007840 -0.003128 0.002443 0.003082 0.019842 -0.012101 0.004444 0.007657 1.670864 1.808433 0.403937 -0.197280 1.713733 -0.167215 1.490426 0.001801 26 H -2.041307 4.139209 6.353576 0.256195 0.692335 0.46592178E+01 0.40785283E+02 1.401079 1.344649 -1.032550 2.456653 0.998783 3.022246 8.542281 0.480817 1.455244 -0.672593 0.029523 -0.003858 -0.013282 0.032602 -0.003099 0.006577 -0.007297 0.006720 0.020923 -0.009995 -0.003888 0.013883 1.445156 1.886574 0.208010 -0.120926 1.192744 -0.065288 1.256150 0.000767 27 H 9.197748 3.190420 5.581128 0.145314 0.981235 0.75317592E+01 0.73971342E+02 1.730704 1.679369 -1.303610 2.276028 0.993401 3.699173 10.895601 0.444132 1.404193 -0.682022 -0.017187 -0.022824 0.010034 0.030283 0.003443 -0.001832 -0.003830 0.009873 -0.000881 -0.007365 -0.000009 0.007374 1.758480 1.810071 0.508654 -0.021896 1.956574 -0.123106 1.508795 0.000169 28 H 10.336026 3.766974 4.672189 0.142492 0.996431 0.74276584E+01 0.71341616E+02 1.646444 1.590402 -0.671986 2.574040 0.999905 3.236216 8.864935 0.499369 1.277007 -0.711659 0.018729 -0.006013 -0.022450 0.029849 -0.003173 -0.002157 0.000483 0.010613 0.015472 -0.008762 0.002040 0.006722 1.673670 1.628201 0.017487 -0.371701 1.325871 0.042285 2.066938 0.000623 29 H 11.319731 2.995496 8.204453 0.140750 1.147666 0.88009621E+01 0.87464639E+02 1.749539 1.685293 -0.964581 2.431863 0.997830 3.304776 8.961890 0.509274 1.210186 -0.727303 0.023520 0.002723 0.021187 0.031773 0.002256 0.006630 -0.008698 0.005028 0.018401 -0.012573 -0.000092 0.012665 1.768166 2.136672 0.116001 0.377520 1.489168 0.018222 1.678659 -0.000051 30 H 10.475683 2.151215 7.187521 0.126136 1.038055 0.77838910E+01 0.75243700E+02 1.649292 1.594245 -0.704411 2.541886 0.999701 3.295168 8.899824 0.517474 1.224460 -0.722999 -0.003718 -0.021930 -0.018910 0.029195 0.002583 -0.003679 0.001490 -0.015116 0.019850 -0.012099 0.004439 0.007660 1.670745 1.387503 0.160933 0.046164 2.134397 0.254424 1.490335 0.001799 31 H 4.215493 7.905009 6.353576 0.256183 0.692347 0.46593205E+01 0.40786375E+02 1.401094 1.344662 -1.032543 2.456647 0.998783 3.022262 8.542325 0.480816 1.455240 -0.672594 -0.011420 0.027497 -0.013282 0.032602 -0.001361 0.003030 0.009344 -0.008728 0.020922 -0.009995 -0.003888 0.013883 1.445171 1.546362 -0.404449 0.117006 1.532991 -0.072082 1.256162 0.000766 32 H 6.197141 6.370273 5.581128 0.145326 0.981191 0.75313499E+01 0.73966577E+02 1.730680 1.679346 -1.303688 2.276005 0.993401 3.699104 10.895468 0.444124 1.404232 -0.682015 0.028364 -0.003472 0.010034 0.030286 -0.005996 0.004233 0.000327 0.001022 -0.000878 -0.007365 -0.000008 0.007374 1.758456 2.360421 -0.190886 0.117557 1.406171 0.042589 1.508775 0.000170 33 H 5.128692 7.067773 4.672189 0.142483 0.996439 0.74277339E+01 0.71342420E+02 1.646444 1.590403 -0.671950 2.574050 0.999905 3.236228 8.864931 0.499374 1.276995 -0.711662 -0.004152 0.019227 -0.022448 0.029846 -0.003009 0.000660 -0.002110 -0.010804 0.015471 -0.008763 0.002041 0.006722 1.673668 1.416598 -0.139655 0.149227 1.537473 -0.343043 2.066935 0.000623 34 H 5.304959 8.305426 8.204453 0.140744 1.147629 0.88005700E+01 0.87459373E+02 1.749466 1.685227 -0.964511 2.431887 0.997831 3.304722 8.961541 0.509300 1.210144 -0.727313 -0.014114 0.019006 0.021186 0.031770 -0.003305 0.004218 0.010092 0.001393 0.018395 -0.012573 -0.000092 0.012665 1.768091 1.751429 -0.338355 -0.204527 1.874253 0.317810 1.678591 -0.000053 35 H 6.458152 7.996600 7.187521 0.126146 1.037993 0.77833109E+01 0.75236826E+02 1.649244 1.594201 -0.704411 2.541901 0.999701 3.295049 8.899480 0.517472 1.224483 -0.722995 0.020857 0.007745 -0.018910 0.029199 0.005254 0.000550 -0.003931 0.012032 0.019848 -0.012099 0.004440 0.007659 1.670696 2.086979 0.242938 -0.243408 1.434816 -0.087230 1.490293 0.001801 36 H -2.174186 11.440657 6.353576 0.256213 0.692308 0.46589912E+01 0.40782887E+02 1.401056 1.344626 -1.032643 2.456625 0.998783 3.022175 8.542094 0.480815 1.455266 -0.672589 -0.018109 -0.023634 -0.013282 0.032602 0.004455 -0.009604 -0.002051 0.002016 0.020918 -0.009986 -0.003895 0.013881 1.445132 1.186042 0.196431 0.003923 1.893225 0.137366 1.256127 0.000765 37 H 4.943611 2.181745 5.581128 0.145342 0.981127 0.75307293E+01 0.73959075E+02 1.730622 1.679291 -1.303713 2.276011 0.993402 3.698948 10.894961 0.444125 1.404256 -0.682011 -0.011177 0.026304 0.010029 0.030289 0.002557 -0.002400 0.003503 -0.010896 -0.000879 -0.007365 -0.000009 0.007374 1.758396 1.479377 -0.317744 -0.095656 2.287087 0.080508 1.508724 0.000169 38 H 4.873783 0.907690 4.672189 0.142499 0.996346 0.74268520E+01 0.71331936E+02 1.646360 1.590325 -0.671978 2.574063 0.999905 3.236028 8.864300 0.499377 1.277021 -0.711657 -0.014579 -0.013206 -0.022454 0.029852 0.006183 0.001499 0.001625 0.000192 0.015475 -0.008763 0.002041 0.006723 1.673581 1.386246 0.122160 0.222455 1.567684 0.300735 2.066813 0.000623 39 H 3.713810 0.441516 8.204453 0.140753 1.147537 0.87996879E+01 0.87448619E+02 1.749399 1.685165 -0.964456 2.431932 0.997832 3.304557 8.961060 0.509297 1.210177 -0.727306 -0.009411 -0.021726 0.021191 0.031775 0.001048 -0.010850 -0.001396 -0.006417 0.018400 -0.012573 -0.000095 0.012668 1.768022 1.550468 0.222352 -0.172960 2.075074 -0.336011 1.678525 -0.000054 40 H 3.404665 1.594623 7.187521 0.126164 1.037886 0.77823113E+01 0.75224916E+02 1.649156 1.594120 -0.704371 2.541944 0.999702 3.294832 8.898826 0.517473 1.224517 -0.722988 -0.017145 0.014193 -0.018905 0.029202 -0.007838 0.003128 0.002442 0.003090 0.019842 -0.012100 0.004443 0.007657 1.670605 1.808144 -0.403829 0.197231 1.713452 -0.167170 1.490217 0.001800 41 H 2.041307 4.139209 13.853076 0.256197 0.692320 0.46591176E+01 0.40784436E+02 1.401097 1.344665 -1.032607 2.456630 0.998783 3.022257 8.542486 0.480795 1.455311 -0.672581 -0.029525 -0.003859 -0.013279 0.032603 0.003098 -0.006578 -0.007296 0.006721 0.020919 -0.009994 -0.003888 0.013882 1.445176 1.886607 -0.208015 0.120926 1.192759 -0.065290 1.256163 0.000767 42 H 4.361252 3.190420 13.080628 0.145327 0.981172 0.75311658E+01 0.73964287E+02 1.730656 1.679324 -1.303654 2.276022 0.993401 3.699066 10.895306 0.444128 1.404230 -0.682016 0.017192 -0.022826 0.010037 0.030288 -0.003441 0.001833 -0.003830 0.009881 -0.000883 -0.007368 -0.000008 0.007376 1.758432 1.810024 -0.508633 0.021895 1.956517 -0.123102 1.508755 0.000171 43 H 3.222974 3.766974 12.171689 0.142470 0.996488 0.74281902E+01 0.71347778E+02 1.646482 1.590438 -0.671918 2.574050 0.999905 3.236326 8.865211 0.499375 1.276974 -0.711666 -0.018728 -0.006016 -0.022442 0.029842 0.003173 0.002158 0.000484 0.010615 0.015468 -0.008762 0.002040 0.006722 1.673707 1.628238 -0.017487 0.371709 1.325899 0.042288 2.066984 0.000624 44 H 2.239269 2.995496 0.704953 0.140739 1.147716 0.88014945E+01 0.87471931E+02 1.749656 1.685398 -0.964586 2.431862 0.997830 3.304857 8.962439 0.509230 1.210263 -0.727286 -0.023522 0.002720 0.021184 0.031772 -0.002257 -0.006631 -0.008697 0.005028 0.018394 -0.012573 -0.000090 0.012664 1.768289 2.136845 -0.116018 -0.377563 1.489257 0.018226 1.678764 -0.000051 45 H 3.083317 2.151215 14.687021 0.126138 1.038021 0.77836469E+01 0.75241756E+02 1.649362 1.594307 -0.704374 2.541920 0.999701 3.295144 8.900172 0.517414 1.224594 -0.722970 0.003718 -0.021935 -0.018909 0.029198 -0.002583 0.003680 0.001488 -0.015117 0.019845 -0.012099 0.004441 0.007658 1.670821 1.387556 -0.160953 -0.046170 2.134515 0.254447 1.490391 0.001802 46 H -4.215493 7.905009 13.853076 0.256167 0.692399 0.46597757E+01 0.40791398E+02 1.401164 1.344727 -1.032532 2.456639 0.998783 3.022445 8.542980 0.480804 1.455240 -0.672593 0.011427 0.027495 -0.013278 0.032601 0.001367 -0.003034 0.009347 -0.008728 0.020924 -0.010003 -0.003883 0.013885 1.445247 1.546448 0.404482 -0.117015 1.533072 -0.072084 1.256221 0.000766 47 H 7.361859 6.370273 13.080628 0.145308 0.981253 0.75319465E+01 0.73973717E+02 1.730729 1.679393 -1.303625 2.276015 0.993400 3.699258 10.895927 0.444127 1.404198 -0.682021 -0.028360 -0.003475 0.010042 0.030285 0.005998 -0.004233 0.000328 0.001023 -0.000881 -0.007367 -0.000008 0.007375 1.758508 2.360495 0.190897 -0.117565 1.406211 0.042593 1.508818 0.000170 48 H 8.430308 7.067773 12.171689 0.142455 0.996592 0.74291724E+01 0.71359467E+02 1.646576 1.590525 -0.671880 2.574041 0.999905 3.236549 8.865920 0.499371 1.276945 -0.711671 0.004159 0.019223 -0.022435 0.029836 0.003011 -0.000661 -0.002110 -0.010799 0.015467 -0.008761 0.002040 0.006721 1.673805 1.416702 0.139672 -0.149245 1.537591 -0.343081 2.067121 0.000623 49 H 8.254041 8.305426 0.704953 0.140729 1.147864 0.88029432E+01 0.87489957E+02 1.749797 1.685528 -0.964676 2.431799 0.997829 3.305123 8.963356 0.509214 1.210250 -0.727288 0.014122 0.019003 0.021180 0.031767 0.003308 -0.004219 0.010088 0.001397 0.018392 -0.012573 -0.000087 0.012660 1.768434 1.751773 0.338464 0.204591 1.874629 0.317904 1.678899 -0.000052 50 H 7.100848 7.996600 14.687021 0.126119 1.038139 0.77847638E+01 0.75255111E+02 1.649465 1.594402 -0.704412 2.541876 0.999701 3.295381 8.900909 0.517409 1.224564 -0.722976 -0.020848 0.007741 -0.018914 0.029195 -0.005252 -0.000549 -0.003932 0.012035 0.019851 -0.012100 0.004439 0.007661 1.670927 2.087313 -0.242988 0.243466 1.434988 -0.087247 1.490481 0.001800 51 H 2.174186 11.440657 13.853076 0.256185 0.692363 0.46594716E+01 0.40788129E+02 1.401126 1.344691 -1.032590 2.456628 0.998783 3.022346 8.542676 0.480805 1.455257 -0.672590 0.018104 -0.023639 -0.013279 0.032602 -0.004460 0.009608 -0.002049 0.002004 0.020917 -0.009995 -0.003888 0.013882 1.445206 1.186096 -0.196443 -0.003921 1.893338 0.137375 1.256186 0.000768 52 H 8.615389 2.181745 13.080628 0.145340 0.981140 0.75308646E+01 0.73960807E+02 1.730640 1.679309 -1.303733 2.275998 0.993401 3.699023 10.895246 0.444122 1.404260 -0.682010 0.011173 0.026305 0.010037 0.030291 -0.002559 0.002401 0.003503 -0.010899 -0.000877 -0.007369 -0.000007 0.007375 1.758416 1.479391 0.317746 0.095660 2.287116 0.080512 1.508741 0.000170 53 H 8.685217 0.907690 12.171689 0.142464 0.996509 0.74283834E+01 0.71350024E+02 1.646496 1.590452 -0.671868 2.574067 0.999905 3.236363 8.865307 0.499377 1.276962 -0.711668 0.014575 -0.013206 -0.022440 0.029839 -0.006183 -0.001498 0.001626 0.000187 0.015468 -0.008763 0.002041 0.006722 1.673722 1.386351 -0.122174 -0.222480 1.567809 0.300767 2.067005 0.000623 54 H 9.845190 0.441516 0.704953 0.140729 1.147777 0.88020795E+01 0.87479100E+02 1.749704 1.685442 -0.964595 2.431845 0.997830 3.304970 8.962782 0.509229 1.210246 -0.727289 0.009405 -0.021727 0.021183 0.031768 -0.001048 0.010848 -0.001393 -0.006425 0.018391 -0.012574 -0.000089 0.012663 1.768338 1.550718 -0.222412 0.173003 2.075486 -0.336107 1.678810 -0.000050 55 H 10.154335 1.594623 14.687021 0.126147 1.038023 0.77837064E+01 0.75242852E+02 1.649402 1.594343 -0.704426 2.541907 0.999701 3.295163 8.900400 0.517391 1.224640 -0.722960 0.017138 0.014194 -0.018908 0.029201 0.007840 -0.003128 0.002443 0.003082 0.019842 -0.012101 0.004444 0.007657 1.670862 1.808431 0.403936 -0.197280 1.713730 -0.167214 1.490424 0.001801 56 H 8.820807 7.603229 8.645424 0.256195 0.692335 0.46592207E+01 0.40785306E+02 1.401078 1.344648 -1.032551 2.456653 0.998783 3.022246 8.542275 0.480818 1.455242 -0.672593 -0.029523 0.003858 0.013282 0.032602 -0.003099 0.006577 -0.007297 0.006720 0.020923 -0.009995 -0.003888 0.013883 1.445155 1.886573 0.208010 -0.120926 1.192744 -0.065288 1.256149 0.000767 57 H -2.418248 8.552018 9.417872 0.145314 0.981235 0.75317601E+01 0.73971356E+02 1.730704 1.679369 -1.303610 2.276028 0.993401 3.699173 10.895603 0.444132 1.404194 -0.682022 0.017187 0.022824 -0.010034 0.030283 0.003443 -0.001832 -0.003830 0.009873 -0.000881 -0.007365 -0.000009 0.007374 1.758481 1.810072 0.508654 -0.021895 1.956575 -0.123106 1.508795 0.000169 58 H -3.556526 7.975464 10.326812 0.142491 0.996430 0.74276547E+01 0.71341568E+02 1.646444 1.590402 -0.671986 2.574040 0.999905 3.236214 8.864927 0.499369 1.277007 -0.711659 -0.018729 0.006013 0.022450 0.029849 -0.003173 -0.002157 0.000483 0.010613 0.015472 -0.008762 0.002040 0.006722 1.673670 1.628201 0.017487 -0.371701 1.325870 0.042285 2.066938 0.000624 59 H -4.540231 8.746942 6.794547 0.140749 1.147668 0.88009887E+01 0.87464988E+02 1.749543 1.685297 -0.964582 2.431862 0.997830 3.304780 8.961911 0.509273 1.210188 -0.727303 -0.023520 -0.002723 -0.021187 0.031773 0.002256 0.006630 -0.008698 0.005028 0.018401 -0.012573 -0.000092 0.012665 1.768171 2.136678 0.116002 0.377521 1.489171 0.018222 1.678663 -0.000052 60 H -3.696183 9.591223 7.811479 0.126136 1.038055 0.77838841E+01 0.75243616E+02 1.649291 1.594244 -0.704410 2.541886 0.999701 3.295166 8.899817 0.517474 1.224460 -0.722999 0.003718 0.021930 0.018910 0.029195 0.002583 -0.003680 0.001490 -0.015116 0.019850 -0.012099 0.004439 0.007660 1.670744 1.387503 0.160933 0.046164 2.134396 0.254424 1.490335 0.001800 61 H 2.564007 3.837429 8.645424 0.256183 0.692348 0.46593209E+01 0.40786372E+02 1.401092 1.344661 -1.032543 2.456647 0.998783 3.022261 8.542316 0.480817 1.455238 -0.672594 0.011420 -0.027497 0.013282 0.032602 -0.001361 0.003030 0.009344 -0.008728 0.020922 -0.009995 -0.003888 0.013883 1.445170 1.546360 -0.404449 0.117006 1.532990 -0.072082 1.256161 0.000766 62 H 0.582359 5.372165 9.417872 0.145326 0.981192 0.75313564E+01 0.73966653E+02 1.730680 1.679347 -1.303689 2.276005 0.993401 3.699105 10.895470 0.444124 1.404232 -0.682015 -0.028364 0.003472 -0.010034 0.030286 -0.005996 0.004233 0.000327 0.001022 -0.000878 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0.027361 0.055999 8.758947 7.057493 1.623612 2.458011 8.728888 3.779425 10.490459 0.052519 170 O -1.437932 6.628606 10.860776 -0.617517 41.003185 0.58530590E+03 0.14347637E+05 9.391445 7.483486 0.338154 2.158325 0.994649 28.055506 74.048585 0.696390 0.358803 -1.141123 -0.042768 -0.042661 -0.034138 0.069387 0.044524 -0.006620 -0.021183 0.073321 0.133481 -0.082061 0.025121 0.056940 10.797031 10.724652 1.120887 5.999966 6.149668 1.354623 15.516773 0.008814 171 O 1.225734 6.418417 6.647557 -0.642427 37.335343 0.69466104E+03 0.17794170E+05 8.843527 8.208428 0.056824 2.052870 0.993641 29.285072 79.316552 0.657390 0.363729 -1.135905 0.001910 -0.015146 0.029095 0.032857 0.032206 -0.049299 0.039386 -0.051583 -0.045664 -0.087245 0.031412 0.055832 9.211143 9.686542 1.077184 2.070306 10.408202 -0.738285 7.538685 -0.001549 172 O -0.272536 5.140839 5.651623 -0.583728 33.137412 0.49843035E+03 0.11751641E+05 8.136259 6.881078 0.570367 2.240132 0.994944 27.456218 71.360085 0.729243 0.356238 -1.141748 0.004112 0.003327 0.012613 0.013677 -0.013459 -0.002386 0.026739 0.170192 0.074837 -0.104063 0.029938 0.074125 9.046014 12.238269 1.053742 3.906074 5.696587 -0.128866 9.203187 0.000461 173 O 3.042640 7.021978 9.066896 -0.530112 32.662245 0.50801915E+03 0.12023485E+05 8.037462 6.946247 0.597242 2.254184 0.997825 26.850348 69.701909 0.726615 0.356165 -1.142892 -0.006195 -0.010221 0.012913 0.017596 -0.031910 -0.021957 -0.023459 0.094514 0.116626 -0.083365 0.027362 0.056003 8.759180 9.717432 -0.088071 -4.502251 6.069366 0.239004 10.490741 0.052515 174 O 1.757924 7.182849 10.860776 -0.617530 41.004321 0.58532828E+03 0.14348328E+05 9.391610 7.483621 0.338097 2.158292 0.994648 28.056076 74.050533 0.696384 0.358802 -1.141123 0.058310 -0.015711 -0.034143 0.069373 -0.054013 0.021652 0.004873 0.040457 0.133512 -0.082071 0.025133 0.056938 10.797221 8.264390 -2.541457 -4.173289 8.610190 4.518781 15.517083 0.008815 175 O 0.608121 9.594746 6.647557 -0.642438 37.335161 0.69465879E+03 0.17794076E+05 8.843461 8.208393 0.056901 2.052893 0.993632 29.285107 79.316254 0.657395 0.363727 -1.135908 0.012148 0.009174 0.029066 0.032811 0.006224 -0.009463 -0.062403 0.081585 -0.045694 -0.087265 0.031426 0.055839 9.211031 11.160707 -0.226025 -0.395761 8.933912 2.161895 7.538475 -0.001554 176 O 2.463670 8.935995 5.651623 -0.583700 33.135908 0.49840094E+03 0.11750772E+05 8.136032 6.880895 0.570546 2.240205 0.994948 27.455439 71.357485 0.729250 0.356240 -1.141747 -0.004959 0.001884 0.012609 0.013680 -0.066963 -0.021959 -0.015434 -0.108372 0.074830 -0.104047 0.029934 0.074113 9.045739 8.244317 -3.359396 -1.841404 9.689998 3.447040 9.202901 0.000460 177 O -0.823031 10.866452 9.066896 -0.530042 32.658784 0.50795839E+03 0.12021675E+05 8.036918 6.945860 0.597122 2.254185 0.997823 26.848756 69.696463 0.726631 0.356168 -1.142891 0.011903 -0.000292 0.012950 0.017591 -0.024954 0.031276 -0.007292 -0.102490 0.116620 -0.083333 0.027343 0.055990 8.758498 6.904705 -1.535463 2.043968 8.880990 -4.018085 10.489800 0.052543 178 O -0.319992 9.673420 10.860776 -0.617498 41.000052 0.58526679E+03 0.14346409E+05 9.390922 7.483203 0.338297 2.158383 0.994645 28.054719 74.045314 0.696409 0.358800 -1.141128 -0.015571 0.058357 -0.034126 0.069373 0.009498 -0.015035 0.016370 -0.113697 0.133520 -0.082032 0.025056 0.056976 10.796298 6.322423 1.420449 -1.826680 10.550981 -5.872800 15.515490 0.008829 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 5.999909 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= 65798 The rms potential error without charges in kcal/mol is= 7.20818 The rms potential error with partial charges in kcal/mol is= 0.55761 The RRMSE value at monopole order= 0.07736 The rms potential error with partial charges and cloud penetration in kcal/mol is= 0.55096 The RRMSE value at monopole order with cloud penetration is= 0.07643 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.61387 The RRMSE value at dipole order= 0.08516 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.60403 The RRMSE value at dipole order with cloud penetration= 0.08380 ****************************************************** 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.