196 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 15.156000 0.000000 0.000000 }, { 4.439229 15.014489 0.000000 }, { 5.587417 2.454550 26.267376 }] Nd 18.566108 5.367912 20.815057 2.020592 Nd 20.092092 13.649606 8.550556 1.989550 Nd 6.616538 12.101127 5.452319 2.020592 Nd 5.090554 3.819433 17.716820 1.989550 H 19.421595 10.270903 20.191732 0.128089 H 20.061104 12.362847 20.919338 0.121852 H 21.468306 10.821803 24.384005 0.132802 H 20.841121 8.727924 23.619624 0.115485 H 18.504547 11.430022 4.123978 0.115512 H 16.929887 10.903230 2.631991 0.119708 H 14.347650 13.468343 4.341997 0.123735 H 15.990724 14.045664 5.844491 0.120560 H 16.552931 10.415358 9.718929 0.123123 H 15.219139 9.049413 11.024418 0.130471 H 17.515896 9.999515 14.218531 0.125463 H 18.815434 11.342750 12.878894 0.121846 H 11.018322 10.207125 4.517989 0.123403 H 10.393301 13.570250 2.524295 0.114594 H 17.330618 2.235452 21.673212 0.120095 H 20.882947 15.691581 23.104784 0.126038 H 13.834728 10.686158 13.131061 0.126673 H 13.622954 6.719246 13.451523 0.123070 H 17.603236 7.270051 13.850787 0.121266 H 18.500077 6.265658 15.731531 0.113989 H 15.157290 7.059337 17.701585 0.122296 H 14.302624 8.116715 15.857615 0.119909 H 16.552151 12.636100 0.738113 0.129022 H 22.535029 14.506479 24.867325 0.118642 H 19.118204 12.528953 24.657186 0.124907 H 13.086697 10.598271 0.525348 0.124423 H 13.217989 10.181968 3.766742 0.129186 H 12.536631 13.548182 1.725767 0.126115 H 22.738107 12.759564 21.147864 0.128940 H 8.443022 14.318342 19.624357 0.123904 H 5.761051 7.198136 6.075644 0.128089 H 5.121542 5.106192 5.348038 0.121852 H 3.714340 6.647236 1.883371 0.132802 H 4.341525 8.741115 2.647752 0.115485 H 6.678099 6.039017 22.143398 0.115512 H 8.252759 6.565809 23.635385 0.119708 H 10.834996 4.000696 21.925379 0.123735 H 9.191922 3.423375 20.422885 0.120560 H 8.629715 7.053681 16.548447 0.123123 H 9.963507 8.419626 15.242958 0.130471 H 7.666750 7.469524 12.048845 0.125463 H 6.367212 6.126289 13.388482 0.121846 H 14.164324 7.261914 21.749387 0.123403 H 14.789345 3.898789 23.743081 0.114594 H 7.852028 15.233587 4.594164 0.120095 H 4.299699 1.777458 3.162592 0.126038 H 11.347918 6.782881 13.136315 0.126673 H 11.559692 10.749793 12.815853 0.123070 H 7.579410 10.198988 12.416589 0.121266 H 6.682569 11.203381 10.535845 0.113989 H 10.025356 10.409702 8.565791 0.122296 H 10.880022 9.352324 10.409761 0.119909 H 8.630495 4.832939 25.529263 0.129022 H 2.647617 2.962560 1.400051 0.118641 H 6.064442 4.940086 1.610190 0.124907 H 12.095949 6.870768 25.742028 0.124423 H 11.964657 7.287071 22.500634 0.129186 H 12.646015 3.920857 24.541609 0.126115 H 2.444539 4.709475 5.119512 0.128940 H 16.739624 3.150697 6.643019 0.123904 C 19.538542 7.924209 21.526115 0.565875 C 20.029440 9.271056 21.912245 -0.025803 C 19.814535 10.384993 21.027034 -0.079417 C 20.213527 11.627388 21.468326 -0.202439 C 20.826413 11.826617 22.684506 0.197736 C 21.066578 10.715712 23.553956 -0.206365 C 20.663629 9.469606 23.089024 -0.084093 C 18.417503 13.149895 6.204354 0.629992 C 17.397910 12.773916 5.169420 -0.067465 C 17.673229 11.843600 4.163379 -0.079103 C 16.747997 11.554447 3.270288 -0.194564 C 15.471492 12.207115 3.249274 0.211553 C 15.193641 13.086598 4.273702 -0.210422 C 16.163949 13.402475 5.195687 -0.078418 C 18.680306 11.824487 10.257410 0.600230 C 17.826079 10.964325 11.126860 -0.041065 C 16.752675 10.315116 10.622527 -0.078263 C 15.936284 9.503908 11.405295 -0.207202 C 16.211122 9.380529 12.784332 0.193760 C 17.316512 10.076990 13.312306 -0.196345 C 18.102890 10.869964 12.511151 -0.087884 C 9.086220 11.926814 4.089830 0.590060 C 11.330762 10.888041 3.963747 -0.086140 C 10.492804 11.895957 3.582870 0.000856 C 10.964522 12.880380 2.773835 -0.094955 C 18.907820 1.938447 19.458872 0.598947 C 22.773025 15.958770 20.533208 -0.057563 C 21.964375 16.348291 21.552382 -0.074217 C 21.432674 15.413330 22.408698 -0.190938 C 13.992425 8.669036 13.364841 0.189253 C 13.345364 9.895876 13.141568 -0.177302 C 13.212511 7.544262 13.330693 -0.178504 C 15.884946 7.925672 14.680836 0.209593 C 17.119550 7.275112 14.644062 -0.200127 C 17.648146 6.634957 15.763052 -0.092313 C 15.672296 7.116298 16.929324 -0.066002 C 15.165087 7.770948 15.820841 -0.202917 C 17.511219 5.927812 18.077208 0.623570 C 16.904732 6.554539 16.910937 -0.040535 C 14.790919 11.601040 0.908851 0.182930 C 15.950937 12.093408 0.281061 -0.183400 C 21.750082 14.209210 25.269216 -0.168202 C 20.903779 13.465870 24.512715 0.170275 C 19.731091 13.034816 25.137879 -0.162113 C 13.885944 10.879486 0.144471 -0.181704 C 12.651736 10.878581 3.525082 -0.190619 C 13.127899 11.925819 2.713420 0.191278 C 12.257112 12.885472 2.314156 -0.185370 C 21.692193 14.112106 22.253721 0.214114 C 22.535014 13.662037 21.229293 -0.197266 C 23.065468 14.591815 20.333576 -0.098614 C 5.644104 9.544830 4.741261 0.565875 C 5.153206 8.197983 4.355131 -0.025803 C 5.368111 7.084046 5.240342 -0.079417 C 4.969119 5.841651 4.799050 -0.202439 C 4.356233 5.642422 3.582870 0.197736 C 4.116068 6.753327 2.713420 -0.206365 C 4.519017 7.999433 3.178352 -0.084093 C 6.765143 4.319144 20.063022 0.629992 C 7.784736 4.695123 21.097956 -0.067465 C 7.509417 5.625439 22.103997 -0.079103 C 8.434649 5.914592 22.997088 -0.194564 C 9.711154 5.261924 23.018102 0.211553 C 9.989005 4.382441 21.993674 -0.210422 C 9.018697 4.066564 21.071689 -0.078418 C 6.502340 5.644552 16.009966 0.600230 C 7.356567 6.504714 15.140516 -0.041065 C 8.429971 7.153923 15.644849 -0.078263 C 9.246362 7.965131 14.862081 -0.207202 C 8.971524 8.088510 13.483044 0.193760 C 7.866134 7.392049 12.955070 -0.196345 C 7.079756 6.599075 13.756225 -0.087884 C 16.096426 5.542225 22.177546 0.590060 C 13.851884 6.580998 22.303629 -0.086140 C 14.689842 5.573082 22.684506 0.000856 C 14.218124 4.588659 23.493541 -0.094955 C 6.274826 15.530592 6.808504 0.598947 C 2.409621 1.510269 5.734168 -0.057563 C 3.218271 1.120748 4.714994 -0.074217 C 3.749972 2.055709 3.858678 -0.190938 C 11.190221 8.800003 12.902535 0.189253 C 11.837282 7.573163 13.125808 -0.177302 C 11.970135 9.924777 12.936683 -0.178504 C 9.297700 9.543367 11.586540 0.209593 C 8.063096 10.193927 11.623314 -0.200127 C 7.534500 10.834082 10.504324 -0.092313 C 9.510350 10.352741 9.338052 -0.066002 C 10.017559 9.698091 10.446535 -0.202917 C 7.671427 11.541227 8.190168 0.623570 C 8.277914 10.914500 9.356439 -0.040535 C 10.391727 5.867999 25.358525 0.182930 C 9.231709 5.375631 25.986315 -0.183400 C 3.432564 3.259829 0.998160 -0.168202 C 4.278867 4.003169 1.754661 0.170275 C 5.451555 4.434223 1.129497 -0.162113 C 11.296702 6.589553 26.122905 -0.181704 C 12.530910 6.590458 22.742294 -0.190619 C 12.054747 5.543220 23.553956 0.191278 C 12.925534 4.583567 23.953220 -0.185370 C 3.490453 3.356933 4.013655 0.214114 C 2.647632 3.807002 5.038083 -0.197266 C 2.117178 2.877224 5.933800 -0.098614 N 21.215606 13.120495 23.162572 -0.176371 N 14.509114 11.910324 2.290515 -0.178655 N 15.332743 8.602815 13.588114 -0.150166 N 3.967040 4.348544 3.104804 -0.176371 N 10.673532 5.558715 23.976861 -0.178655 N 9.849903 8.866224 12.679262 -0.150166 O 19.009410 7.771007 20.320442 -0.625105 O 19.673630 6.953791 22.340403 -0.642986 O 18.214897 14.103409 6.976615 -0.619575 O 19.463399 12.455317 6.291037 -0.726451 O 19.697007 12.417709 10.724970 -0.695362 O 18.359615 11.973538 9.072752 -0.607876 O 18.659808 3.200947 19.729689 -0.765710 O 8.982857 16.568152 18.586795 -0.608071 O 8.536484 13.062084 4.268449 -0.674182 O 8.495339 10.856615 4.318357 -0.602206 O 18.706720 5.624621 18.158637 -0.719032 O 16.781640 5.760237 19.127903 -0.615888 O 6.173236 9.698032 5.946934 -0.625105 O 5.509016 10.515248 3.926973 -0.642986 O 6.967749 3.365630 19.290761 -0.619575 O 5.719247 5.013722 19.976339 -0.726451 O 5.485639 5.051330 15.542406 -0.695362 O 6.823031 5.495501 17.194624 -0.607876 O 6.522838 14.268092 6.537687 -0.765710 O 16.199789 0.900887 7.680581 -0.608071 O 16.646162 4.406955 21.998927 -0.674182 O 16.687307 6.612424 21.949019 -0.602206 O 6.475926 11.844418 8.108739 -0.719032 O 8.401006 11.708802 7.139473 -0.615888 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 Nd 18.566108 5.367912 20.815057 2.020592 164.023570 0.40024098E+04 0.14644924E+06 19.849288 17.010662 2.573278 2.450299 0.999623 87.699168 217.727982 0.617431 0.271114 -1.325944 -0.005875 -0.001474 -0.018052 0.019041 -0.036017 0.046858 -0.069721 -0.028568 0.102431 -0.056448 -0.055695 0.112143 24.466487 28.466998 2.172336 -2.165303 25.325624 3.885697 19.606837 0.000030 2 Nd 20.092092 13.649606 8.550556 1.989550 141.903775 0.35309316E+04 0.12553706E+06 18.092677 15.963555 2.678105 2.474238 0.999763 88.016787 217.229077 0.636535 0.270646 -1.323085 -0.026325 -0.017374 0.002271 0.031623 -0.075314 0.019194 0.166890 0.022316 -0.212365 -0.211449 0.040588 0.170861 22.092355 19.385577 3.972222 -3.915490 21.700720 -8.458947 25.190767 0.000001 3 Nd 6.616538 12.101127 5.452319 2.020592 164.023565 0.40024096E+04 0.14644924E+06 19.849288 17.010662 2.573278 2.450299 0.999623 87.699166 217.727976 0.617431 0.271114 -1.325944 0.005875 0.001474 0.018052 0.019041 -0.036017 0.046858 -0.069721 -0.028568 0.102431 -0.056448 -0.055695 0.112143 24.466486 28.466997 2.172336 -2.165304 25.325624 3.885698 19.606837 0.000022 4 Nd 5.090554 3.819433 17.716820 1.989550 141.903765 0.35309313E+04 0.12553704E+06 18.092675 15.963554 2.678105 2.474238 0.999763 88.016789 217.229078 0.636535 0.270646 -1.323085 0.026325 0.017374 -0.002271 0.031623 -0.075314 0.019194 0.166890 0.022316 -0.212365 -0.211449 0.040588 0.170861 22.092353 19.385576 3.972221 -3.915489 21.700718 -8.458946 25.190765 0.000003 5 H 19.421595 10.270903 20.191732 0.128089 1.130856 0.80134874E+01 0.77128776E+02 1.668009 1.562128 -0.901470 2.461974 0.999005 3.147438 8.167253 0.557273 1.141940 -0.744300 -0.017066 -0.004128 -0.039136 0.042894 0.000470 0.010762 -0.005607 -0.011808 0.034663 -0.016295 -0.000981 0.017276 1.726811 1.496506 0.154665 0.390577 1.588030 0.231138 2.095896 0.000002 6 H 20.061104 12.362847 20.919338 0.121852 1.180583 0.87292465E+01 0.86133727E+02 1.743579 1.650876 -1.004207 2.406580 0.998193 3.270266 8.690489 0.530183 1.170802 -0.737098 -0.010555 0.024569 -0.024727 0.036421 -0.002806 0.012830 -0.002966 -0.017034 0.028718 -0.019134 0.002643 0.016492 1.790171 1.431693 0.039958 0.116103 2.218416 -0.331478 1.720405 0.000002 7 H 21.468306 10.821803 24.384005 0.132802 1.090404 0.78508179E+01 0.75528590E+02 1.656649 1.568513 -0.949457 2.439864 0.998768 3.180569 8.378180 0.541772 1.175148 -0.735542 0.015487 -0.000924 0.035083 0.038361 0.002951 0.013204 -0.006374 -0.015565 0.024685 -0.019746 0.003346 0.016399 1.703094 1.454294 0.034299 0.332495 1.615054 0.195376 2.039934 -0.000001 8 H 20.841121 8.727924 23.619624 0.115485 1.119268 0.80149624E+01 0.77442366E+02 1.682832 1.580952 -0.826206 2.489058 0.999515 3.211749 8.455344 0.542078 1.169411 -0.737063 0.007704 -0.031402 0.022137 0.039185 -0.003098 0.010836 -0.004378 -0.013742 0.018840 -0.015458 0.001114 0.014344 1.738237 1.408923 -0.140741 0.155209 2.202570 -0.285422 1.603219 -0.000002 9 H 18.504547 11.430022 4.123978 0.115512 1.041418 0.70893897E+01 0.67984045E+02 1.728395 1.575111 -1.213868 2.300481 0.995634 3.640205 10.296392 0.486702 1.312334 -0.699747 0.029321 -0.020692 -0.004100 0.036120 -0.005320 0.000177 0.006809 -0.001638 0.010956 -0.009144 -0.000190 0.009333 1.846094 2.483323 -0.500625 0.189080 1.620902 0.032143 1.434056 -0.000001 10 H 16.929887 10.903230 2.631991 0.119708 1.111868 0.81579705E+01 0.79738262E+02 1.714999 1.625723 -0.979896 2.416820 0.998202 3.352795 9.086260 0.515798 1.214905 -0.724893 0.012502 -0.027517 -0.019225 0.035820 -0.008386 0.001463 0.011739 0.007256 -0.018314 -0.017184 0.003123 0.014061 1.756536 1.554890 -0.156426 0.073170 1.758157 0.398350 1.956560 -0.000001 11 H 14.347650 13.468343 4.341997 0.123735 1.177339 0.85505532E+01 0.84202643E+02 1.757509 1.645706 -1.008606 2.402245 0.998432 3.315484 8.893762 0.523640 1.187795 -0.732116 -0.030722 0.016828 0.010312 0.036515 -0.010905 -0.003586 0.013685 0.009049 0.005908 -0.018197 -0.000601 0.018798 1.833516 2.456999 -0.308664 0.107447 1.541191 0.091416 1.502358 -0.000002 12 H 15.990724 14.045664 5.844491 0.120560 1.129895 0.81249499E+01 0.78439962E+02 1.666584 1.572470 -0.861617 2.476265 0.999183 3.159455 8.199937 0.555923 1.141235 -0.744720 -0.008893 0.029353 0.026994 0.040858 -0.009874 -0.000383 0.011869 0.004174 -0.008938 -0.016026 0.000470 0.015557 1.697935 1.518853 -0.089907 0.020426 1.731362 0.440808 1.843589 0.000001 13 H 16.552931 10.415358 9.718929 0.123123 1.098854 0.77743414E+01 0.74249721E+02 1.634811 1.536406 -0.863438 2.477737 0.999230 3.133872 8.096102 0.563242 1.138623 -0.744969 -0.009311 0.004414 -0.039310 0.040638 0.007896 0.009069 -0.000062 0.010280 0.030676 -0.015389 -0.000779 0.016169 1.692825 1.439090 0.078236 0.067131 1.350828 -0.197980 2.288556 0.000001 14 H 15.219139 9.049413 11.024418 0.130471 1.126400 0.82137010E+01 0.79773065E+02 1.683636 1.597171 -0.947948 2.438679 0.998692 3.195380 8.407433 0.541494 1.164649 -0.738528 -0.026432 -0.017477 -0.021591 0.038344 0.011858 0.010185 -0.001719 0.003086 0.032339 -0.019582 0.002774 0.016808 1.725409 2.035374 0.374937 0.145196 1.519739 0.075708 1.621113 0.000003 15 H 17.515896 9.999515 14.218531 0.125463 1.143186 0.83293006E+01 0.81202433E+02 1.700607 1.607906 -0.976405 2.420388 0.998572 3.233987 8.533188 0.539761 1.163976 -0.738421 0.013970 0.001109 0.036431 0.039033 0.011552 0.008037 0.001870 0.014623 0.032460 -0.019261 0.001597 0.017665 1.762765 1.497801 0.084250 0.125495 1.479669 -0.217243 2.310825 0.000003 16 H 18.815434 11.342750 12.878894 0.121846 1.149059 0.82488178E+01 0.80005833E+02 1.692400 1.590083 -0.879941 2.467725 0.999045 3.171330 8.272879 0.549411 1.149421 -0.742757 0.031879 0.020103 0.017552 0.041575 0.010956 0.008377 0.000604 0.010012 0.029294 -0.017571 0.001329 0.016242 1.738357 2.007271 0.424878 0.164577 1.612073 0.080859 1.595728 0.000005 17 H 11.018322 10.207125 4.517989 0.123403 1.140284 0.81159109E+01 0.78337489E+02 1.678956 1.573432 -0.856749 2.480621 0.999292 3.144176 8.161734 0.554732 1.143906 -0.744222 -0.014297 -0.029254 0.024445 0.040715 -0.003931 -0.006598 -0.014063 -0.007283 -0.014737 -0.018004 0.002295 0.015710 1.728815 1.702183 0.234247 -0.301765 1.783716 -0.406473 1.700546 0.000000 18 H 10.393301 13.570250 2.524295 0.114594 1.119270 0.78456498E+01 0.75285843E+02 1.669789 1.553907 -0.853360 2.474045 0.999261 3.194705 8.339127 0.553057 1.154123 -0.740642 -0.023026 0.029532 -0.008511 0.038402 -0.005868 -0.002677 -0.012939 -0.002820 -0.027295 -0.017877 0.003161 0.014716 1.740299 1.925381 -0.495580 0.038586 1.892310 -0.204563 1.403205 -0.000004 19 H 17.330618 2.235452 21.673212 0.120095 1.099589 0.73625583E+01 0.71267429E+02 1.790599 1.603196 -1.314259 2.257884 0.993956 3.676275 10.443982 0.483357 1.309110 -0.700244 -0.013001 0.036061 0.004440 0.038590 -0.003243 -0.008409 -0.001053 -0.008437 0.009807 -0.011637 0.003254 0.008383 1.946805 1.469053 -0.227332 -0.117739 2.910525 -0.041506 1.460835 -0.000001 20 H 20.882947 15.691581 23.104784 0.126038 1.097143 0.79786202E+01 0.77622021E+02 1.708612 1.614933 -0.919631 2.447623 0.998942 3.309927 8.975198 0.513613 1.225780 -0.722637 -0.020135 0.016109 0.023247 0.034718 -0.005061 -0.012085 0.005395 -0.013323 -0.011875 -0.016412 0.000797 0.015614 1.753571 1.618575 -0.138547 -0.426605 1.662223 0.024185 1.979915 -0.000002 21 H 13.834728 10.686158 13.131061 0.126673 1.157624 0.85232062E+01 0.83601803E+02 1.724791 1.635213 -0.921582 2.449396 0.998839 3.211158 8.508682 0.530783 1.176459 -0.736194 0.016180 0.035502 -0.001751 0.039054 0.001399 0.006151 -0.003658 -0.013332 -0.052321 -0.019653 0.003823 0.015830 1.768209 1.991061 0.375355 -0.008790 1.946105 -0.025499 1.367462 0.000008 22 H 13.622954 6.719246 13.451523 0.123070 1.129049 0.82851690E+01 0.80489629E+02 1.678628 1.597934 -0.871112 2.471992 0.999088 3.172778 8.297828 0.545531 1.155707 -0.741350 0.013279 -0.034945 0.002956 0.037500 0.000084 0.000523 -0.001441 -0.008671 -0.057350 -0.019191 0.005234 0.013957 1.718629 1.814982 -0.323663 0.152963 1.952352 -0.106403 1.388553 0.000007 23 H 17.603236 7.270051 13.850787 0.121266 1.193107 0.88621462E+01 0.88078571E+02 1.780760 1.683498 -0.917851 2.446447 0.998806 3.310580 8.929227 0.513875 1.199271 -0.730167 0.022306 -0.005414 -0.029772 0.037593 -0.011842 -0.005980 0.000143 0.020278 0.021518 -0.019396 0.003759 0.015636 1.841059 1.789381 -0.083354 -0.342326 1.500244 -0.158333 2.233552 0.000003 24 H 18.500077 6.265658 15.731531 0.113989 1.053524 0.72666114E+01 0.69910683E+02 1.721412 1.580113 -1.234401 2.288200 0.995711 3.614985 10.144551 0.494105 1.288473 -0.705019 0.038648 -0.007417 -0.003211 0.039484 -0.002316 -0.005422 0.000532 0.017699 0.018354 -0.012208 0.000659 0.011549 1.821713 2.413570 -0.462100 0.068690 1.510896 -0.121159 1.540672 0.000001 25 H 15.157290 7.059337 17.701585 0.122296 1.092896 0.76798696E+01 0.73210696E+02 1.635477 1.531901 -0.868183 2.474301 0.999241 3.141636 8.140176 0.560721 1.145879 -0.742902 -0.022313 -0.001132 0.034739 0.041303 -0.006288 -0.009115 -0.001341 0.021328 0.011488 -0.015137 -0.001222 0.016360 1.693792 1.633434 -0.017438 -0.328961 1.312800 -0.172572 2.135141 0.000001 26 H 14.302624 8.116715 15.857615 0.119909 1.185605 0.86152330E+01 0.84854298E+02 1.753840 1.642224 -1.016875 2.396433 0.998291 3.314217 8.841593 0.529749 1.173894 -0.735531 -0.032775 0.010476 0.007278 0.035170 -0.007126 -0.011921 -0.005892 0.020999 0.006609 -0.018524 0.000090 0.018434 1.832031 2.356750 -0.374461 0.142363 1.482156 -0.123417 1.657186 0.000002 27 H 16.552151 12.636100 0.738113 0.129022 1.137795 0.81684914E+01 0.79188013E+02 1.691273 1.589176 -0.933132 2.444945 0.998673 3.196263 8.389352 0.544948 1.159400 -0.739704 0.026623 0.024035 0.012367 0.037939 0.014011 -0.006199 0.006329 0.012186 -0.004965 -0.018862 0.002567 0.016295 1.744617 1.710055 0.312769 0.308499 1.595433 0.266808 1.928365 -0.000005 28 H 22.535029 14.506479 24.867325 0.118642 1.140314 0.83344519E+01 0.81053468E+02 1.683413 1.596682 -0.887667 2.460287 0.998858 3.206972 8.379808 0.549060 1.147074 -0.743062 0.032007 0.011394 -0.010182 0.035467 0.010947 -0.003439 0.008238 0.015390 -0.000455 -0.017795 0.004286 0.013509 1.725038 1.898211 0.248257 -0.325926 1.451884 -0.127476 1.825020 -0.000004 29 H 19.118204 12.528953 24.657186 0.124907 1.136794 0.82745040E+01 0.80535662E+02 1.699747 1.607287 -0.906994 2.455864 0.998973 3.194811 8.423041 0.537506 1.170783 -0.737341 -0.028044 -0.020055 -0.013423 0.036998 0.014370 -0.001109 0.003113 0.018693 0.006099 -0.018674 0.002529 0.016145 1.745106 1.692788 0.281019 0.214016 1.688666 0.398516 1.853865 -0.000003 30 H 13.086697 10.598271 0.525348 0.124423 1.149296 0.83305456E+01 0.81492918E+02 1.728844 1.624099 -0.949773 2.432031 0.998665 3.282573 8.772656 0.527323 1.187362 -0.732275 -0.033399 -0.014553 0.006442 0.036997 0.014522 0.002354 0.005106 0.021239 -0.003602 -0.018132 -0.001412 0.019543 1.785065 2.063628 0.177957 -0.467228 1.426212 0.012622 1.865353 -0.000002 31 H 13.217989 10.181968 3.766742 0.129186 1.103207 0.80389273E+01 0.77438957E+02 1.646808 1.571011 -0.868294 2.477149 0.999309 3.113381 8.083649 0.552272 1.151308 -0.742743 0.019142 -0.030235 0.010112 0.037187 -0.006270 -0.005198 -0.012316 -0.002004 -0.027714 -0.018805 0.005184 0.013621 1.678055 1.855193 -0.368603 0.060159 1.764214 -0.170888 1.414759 0.000001 32 H 12.536631 13.548182 1.725767 0.126115 1.084440 0.78147925E+01 0.74888111E+02 1.636846 1.554596 -0.847414 2.483594 0.999401 3.133469 8.163840 0.551139 1.159709 -0.740022 0.007135 0.025187 -0.022853 0.034750 -0.003110 -0.004028 -0.014108 0.002288 -0.018262 -0.017927 0.005358 0.012569 1.674187 1.568705 0.100335 -0.214995 1.751459 -0.402995 1.702397 -0.000004 33 H 22.738107 12.759564 21.147864 0.128940 1.178370 0.85355860E+01 0.83917265E+02 1.755020 1.642736 -1.021492 2.404332 0.998208 3.256238 8.693378 0.525478 1.185587 -0.733340 0.013221 -0.035358 -0.006938 0.038381 -0.010986 -0.012253 0.003399 -0.016120 0.001648 -0.019006 0.000747 0.018258 1.835233 1.496651 -0.071692 -0.124835 2.525542 0.002780 1.483507 0.000001 34 H 8.443022 14.318342 19.624357 0.123904 1.129894 0.80523213E+01 0.77594766E+02 1.669799 1.568214 -0.874764 2.474172 0.999140 3.144264 8.163352 0.554976 1.145304 -0.743767 0.024287 -0.013473 -0.030758 0.041442 -0.005790 -0.012957 0.004659 -0.016506 -0.001926 -0.017880 0.001744 0.016136 1.710702 1.628822 -0.085215 -0.453829 1.588852 0.112229 1.914433 0.000004 35 H 5.761051 7.198136 6.075644 0.128089 1.130856 0.80134855E+01 0.77128751E+02 1.668009 1.562128 -0.901470 2.461974 0.999005 3.147438 8.167252 0.557273 1.141939 -0.744300 0.017066 0.004128 0.039136 0.042894 0.000470 0.010762 -0.005607 -0.011808 0.034663 -0.016295 -0.000981 0.017276 1.726810 1.496506 0.154665 0.390576 1.588029 0.231138 2.095896 0.000002 36 H 5.121542 5.106192 5.348038 0.121852 1.180583 0.87292465E+01 0.86133726E+02 1.743579 1.650876 -1.004207 2.406580 0.998193 3.270266 8.690489 0.530183 1.170802 -0.737098 0.010555 -0.024569 0.024727 0.036421 -0.002806 0.012830 -0.002966 -0.017034 0.028718 -0.019134 0.002643 0.016492 1.790171 1.431693 0.039958 0.116103 2.218416 -0.331478 1.720405 0.000002 37 H 3.714340 6.647236 1.883371 0.132802 1.090404 0.78508163E+01 0.75528569E+02 1.656649 1.568513 -0.949456 2.439864 0.998768 3.180569 8.378179 0.541773 1.175148 -0.735542 -0.015487 0.000924 -0.035083 0.038361 0.002951 0.013204 -0.006374 -0.015565 0.024685 -0.019746 0.003346 0.016399 1.703094 1.454294 0.034299 0.332495 1.615054 0.195376 2.039934 -0.000001 38 H 4.341525 8.741115 2.647752 0.115485 1.119269 0.80149645E+01 0.77442396E+02 1.682832 1.580953 -0.826206 2.489058 0.999515 3.211749 8.455346 0.542078 1.169411 -0.737063 -0.007704 0.031402 -0.022137 0.039185 -0.003098 0.010836 -0.004378 -0.013742 0.018840 -0.015458 0.001114 0.014344 1.738238 1.408923 -0.140741 0.155209 2.202571 -0.285422 1.603220 -0.000002 39 H 6.678099 6.039017 22.143398 0.115512 1.041418 0.70893905E+01 0.67984052E+02 1.728394 1.575110 -1.213868 2.300481 0.995634 3.640205 10.296391 0.486702 1.312334 -0.699747 -0.029321 0.020692 0.004100 0.036120 -0.005320 0.000177 0.006809 -0.001638 0.010956 -0.009144 -0.000190 0.009333 1.846094 2.483323 -0.500625 0.189080 1.620902 0.032143 1.434056 -0.000001 40 H 8.252759 6.565809 23.635385 0.119708 1.111868 0.81579706E+01 0.79738265E+02 1.714999 1.625723 -0.979896 2.416820 0.998202 3.352795 9.086261 0.515797 1.214905 -0.724892 -0.012502 0.027517 0.019225 0.035820 -0.008386 0.001463 0.011739 0.007256 -0.018314 -0.017184 0.003123 0.014061 1.756536 1.554890 -0.156427 0.073170 1.758158 0.398350 1.956560 -0.000001 41 H 10.834996 4.000696 21.925379 0.123735 1.177339 0.85505536E+01 0.84202651E+02 1.757509 1.645706 -1.008606 2.402245 0.998432 3.315484 8.893763 0.523640 1.187796 -0.732116 0.030722 -0.016828 -0.010312 0.036515 -0.010905 -0.003586 0.013685 0.009049 0.005908 -0.018197 -0.000601 0.018798 1.833516 2.457000 -0.308664 0.107447 1.541191 0.091416 1.502358 -0.000002 42 H 9.191922 3.423375 20.422885 0.120560 1.129896 0.81249539E+01 0.78440013E+02 1.666585 1.572470 -0.861618 2.476265 0.999183 3.159455 8.199939 0.555922 1.141235 -0.744720 0.008893 -0.029353 -0.026994 0.040858 -0.009874 -0.000383 0.011869 0.004174 -0.008938 -0.016026 0.000470 0.015557 1.697936 1.518854 -0.089907 0.020426 1.731363 0.440809 1.843590 0.000001 43 H 8.629715 7.053681 16.548447 0.123123 1.098854 0.77743414E+01 0.74249721E+02 1.634811 1.536406 -0.863438 2.477737 0.999230 3.133872 8.096102 0.563242 1.138623 -0.744969 0.009311 -0.004414 0.039310 0.040638 0.007896 0.009069 -0.000062 0.010280 0.030676 -0.015389 -0.000779 0.016169 1.692825 1.439090 0.078236 0.067131 1.350828 -0.197980 2.288556 0.000001 44 H 9.963507 8.419626 15.242958 0.130471 1.126400 0.82136984E+01 0.79773039E+02 1.683636 1.597171 -0.947947 2.438680 0.998692 3.195379 8.407432 0.541494 1.164650 -0.738528 0.026432 0.017477 0.021591 0.038344 0.011858 0.010185 -0.001719 0.003086 0.032339 -0.019582 0.002774 0.016808 1.725409 2.035375 0.374937 0.145196 1.519739 0.075708 1.621113 0.000003 45 H 7.666750 7.469524 12.048845 0.125463 1.143186 0.83293040E+01 0.81202471E+02 1.700607 1.607906 -0.976405 2.420388 0.998572 3.233988 8.533190 0.539761 1.163976 -0.738421 -0.013970 -0.001109 -0.036431 0.039033 0.011552 0.008037 0.001870 0.014623 0.032460 -0.019261 0.001597 0.017665 1.762765 1.497801 0.084250 0.125495 1.479669 -0.217243 2.310825 0.000003 46 H 6.367212 6.126289 13.388482 0.121846 1.149060 0.82488206E+01 0.80005871E+02 1.692401 1.590084 -0.879941 2.467725 0.999045 3.171330 8.272881 0.549410 1.149422 -0.742756 -0.031879 -0.020103 -0.017552 0.041575 0.010956 0.008377 0.000604 0.010012 0.029294 -0.017571 0.001329 0.016242 1.738358 2.007272 0.424878 0.164577 1.612073 0.080859 1.595729 0.000005 47 H 14.164324 7.261914 21.749387 0.123403 1.140284 0.81159061E+01 0.78337425E+02 1.678955 1.573431 -0.856749 2.480621 0.999292 3.144176 8.161731 0.554733 1.143905 -0.744222 0.014297 0.029254 -0.024445 0.040715 -0.003931 -0.006598 -0.014063 -0.007283 -0.014737 -0.018004 0.002295 0.015710 1.728814 1.702182 0.234247 -0.301765 1.783714 -0.406473 1.700545 0.000000 48 H 14.789345 3.898789 23.743081 0.114594 1.119270 0.78456509E+01 0.75285857E+02 1.669789 1.553907 -0.853360 2.474045 0.999261 3.194705 8.339127 0.553057 1.154123 -0.740642 0.023026 -0.029532 0.008511 0.038402 -0.005868 -0.002677 -0.012939 -0.002820 -0.027295 -0.017877 0.003161 0.014716 1.740299 1.925381 -0.495580 0.038586 1.892310 -0.204563 1.403206 -0.000004 49 H 7.852028 15.233587 4.594164 0.120095 1.099589 0.73625629E+01 0.71267481E+02 1.790599 1.603196 -1.314259 2.257884 0.993956 3.676276 10.443983 0.483357 1.309109 -0.700244 0.013001 -0.036061 -0.004440 0.038590 -0.003243 -0.008409 -0.001053 -0.008437 0.009807 -0.011637 0.003254 0.008383 1.946805 1.469053 -0.227332 -0.117739 2.910526 -0.041506 1.460835 -0.000001 50 H 4.299699 1.777458 3.162592 0.126038 1.097143 0.79786203E+01 0.77622024E+02 1.708612 1.614933 -0.919632 2.447623 0.998942 3.309927 8.975199 0.513613 1.225780 -0.722637 0.020135 -0.016109 -0.023247 0.034718 -0.005061 -0.012085 0.005395 -0.013323 -0.011875 -0.016412 0.000797 0.015614 1.753571 1.618575 -0.138548 -0.426605 1.662223 0.024185 1.979916 -0.000002 51 H 11.347918 6.782881 13.136315 0.126673 1.157624 0.85232062E+01 0.83601803E+02 1.724791 1.635213 -0.921582 2.449396 0.998839 3.211158 8.508682 0.530783 1.176459 -0.736194 -0.016180 -0.035502 0.001751 0.039054 0.001399 0.006151 -0.003658 -0.013333 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0.21691927E+05 11.530306 8.891512 -0.029313 1.973800 0.998031 32.316628 89.881477 0.629112 0.364780 -1.133003 -0.055787 -0.095225 0.030551 0.114513 -0.026803 0.058933 0.022674 0.043126 -0.098757 -0.080752 0.007322 0.073431 14.918744 8.820773 0.621845 -1.469466 26.784228 -1.997163 9.151232 -0.000001 180 O 8.982857 16.568152 18.586795 -0.608071 29.673175 0.45013272E+03 0.10363280E+05 7.505585 6.470404 0.558495 2.209465 0.998981 27.984350 72.267164 0.762774 0.348782 -1.145878 0.014476 -0.079569 0.075452 0.110606 -0.023324 0.009151 0.032996 0.110148 -0.026547 -0.073455 0.009130 0.064325 8.280157 7.683530 0.341955 -3.406311 7.979967 -0.059354 9.176973 0.000012 181 O 8.536484 13.062084 4.268449 -0.674182 38.218875 0.56040148E+03 0.13591284E+05 8.969832 7.248889 0.526419 2.187281 0.997926 29.101062 76.447945 0.718241 0.351621 -1.146682 0.084000 0.010610 -0.018268 0.086616 -0.054805 0.005961 0.024935 -0.117821 0.070833 -0.094139 0.017021 0.077118 10.617249 11.414171 -4.209260 -2.775651 13.682048 1.027375 6.755527 -0.000005 182 O 8.495339 10.856615 4.318357 -0.602206 34.838653 0.50874033E+03 0.12087103E+05 8.529522 6.980243 0.365196 2.149282 0.997605 28.350231 74.586458 0.717801 0.359150 -1.136520 0.045167 -0.029768 -0.017059 0.056720 0.072864 0.045452 -0.019925 -0.049012 0.120292 -0.112432 0.046336 0.066097 10.284192 13.370518 4.813406 -2.864964 10.770218 -1.256944 6.711841 -0.000004 183 O 18.706720 5.624621 18.158637 -0.719032 49.729594 0.73279615E+03 0.19121434E+05 10.950904 8.524806 -0.113561 1.961574 0.996994 31.244159 86.853370 0.631178 0.371892 -1.123835 -0.039795 0.118374 -0.007883 0.125132 0.030216 0.018463 0.022166 -0.019082 -0.243754 -0.086505 0.008970 0.077535 13.807842 19.750263 -5.614952 3.666638 10.006375 -2.684474 11.666888 -0.000001 184 O 16.781640 5.760237 19.127903 -0.615888 36.210329 0.54432800E+03 0.13136208E+05 8.752071 7.222317 0.356020 2.147246 0.997099 28.567529 75.430251 0.706274 0.359355 -1.137819 -0.036284 0.021844 -0.028615 0.051112 0.040195 -0.064921 0.016061 -0.074271 0.044280 -0.100188 0.039971 0.060217 10.478481 8.805815 0.307793 -2.629706 6.424048 -2.844680 16.205579 -0.000001 185 O 6.173236 9.698032 5.946934 -0.625105 35.787807 0.55177408E+03 0.13319158E+05 8.602269 7.211323 0.590860 2.219468 0.997701 28.589424 74.723892 0.717944 0.353427 -1.146168 -0.004411 -0.066449 0.012879 0.067830 -0.014216 0.019811 0.044030 0.116695 0.219771 -0.108468 0.020492 0.087976 10.256418 8.175954 2.716671 3.799467 10.077141 3.556717 12.516158 -0.000000 186 O 5.509016 10.515248 3.926973 -0.642986 31.752183 0.51181730E+03 0.12162846E+05 7.911670 6.943363 0.476079 2.177634 0.997895 28.723038 75.257537 0.729676 0.353229 -1.142728 -0.025910 -0.076511 -0.036213 0.088525 -0.041455 -0.029972 -0.051526 0.045745 -0.071454 -0.089518 0.030259 0.059259 8.866327 7.418352 0.549274 0.856138 12.316290 -1.284227 6.864339 -0.000006 187 O 6.967749 3.365630 19.290761 -0.619575 30.117648 0.47650146E+03 0.11130002E+05 7.611466 6.690457 0.451366 2.176585 0.997948 28.198153 73.398794 0.744383 0.352272 -1.142783 0.053355 -0.001420 0.062870 0.082471 0.027442 -0.041089 -0.001052 -0.097663 -0.010681 -0.076037 0.015651 0.060386 8.285925 7.038582 0.099090 1.192996 8.795999 2.733022 9.023193 0.000002 188 O 5.719247 5.013722 19.976339 -0.726451 50.008492 0.75170207E+03 0.19712713E+05 10.968189 8.611057 -0.048440 1.981449 0.996442 31.344701 86.955343 0.631404 0.369912 -1.126898 0.106662 0.050038 0.003608 0.117871 -0.004859 -0.022150 -0.068490 -0.043546 -0.091556 -0.079408 -0.000898 0.080306 13.787860 21.775899 -4.058119 3.673526 9.490866 -0.022880 10.096817 -0.000002 189 O 5.485639 5.051330 15.542406 -0.695362 34.198417 0.53872268E+03 0.12966705E+05 8.280583 7.094207 0.501104 2.166278 0.998748 29.723408 78.366427 0.726387 0.350327 -1.145135 0.021047 0.096558 -0.054472 0.112844 -0.013538 0.028231 0.034353 0.063984 -0.130114 -0.072633 0.011056 0.061576 9.286350 12.371029 3.156041 -0.015146 7.550553 -0.576504 7.937469 0.000010 190 O 6.823031 5.495501 17.194624 -0.607876 35.622994 0.50476369E+03 0.11943274E+05 8.624760 6.925410 0.516401 2.207229 0.997790 27.886754 72.700871 0.726502 0.356315 -1.141239 0.030083 0.073852 -0.009377 0.080293 -0.059133 0.006704 0.012503 -0.025102 0.141098 -0.085263 0.034736 0.050527 10.613213 7.232052 1.185904 -0.907994 6.973648 -4.098848 17.633940 0.000000 191 O 6.522838 14.268092 6.537687 -0.765710 54.349249 0.81273916E+03 0.21691930E+05 11.530307 8.891513 -0.029313 1.973800 0.998031 32.316629 89.881482 0.629112 0.364780 -1.133003 0.055787 0.095225 -0.030551 0.114513 -0.026803 0.058933 0.022674 0.043126 -0.098757 -0.080752 0.007322 0.073431 14.918746 8.820774 0.621845 -1.469466 26.784231 -1.997163 9.151233 -0.000001 192 O 16.199789 0.900887 7.680581 -0.608071 29.673183 0.45013287E+03 0.10363284E+05 7.505587 6.470405 0.558495 2.209465 0.998981 27.984352 72.267175 0.762774 0.348782 -1.145878 -0.014476 0.079569 -0.075452 0.110606 -0.023324 0.009151 0.032996 0.110148 -0.026547 -0.073455 0.009130 0.064325 8.280159 7.683532 0.341956 -3.406312 7.979969 -0.059354 9.176975 0.000012 193 O 16.646162 4.406955 21.998927 -0.674182 38.218874 0.56040146E+03 0.13591283E+05 8.969831 7.248889 0.526419 2.187281 0.997926 29.101062 76.447944 0.718241 0.351621 -1.146682 -0.084000 -0.010610 0.018268 0.086616 -0.054805 0.005961 0.024935 -0.117821 0.070833 -0.094139 0.017021 0.077118 10.617248 11.414171 -4.209260 -2.775651 13.682047 1.027375 6.755527 -0.000005 194 O 16.687307 6.612424 21.949019 -0.602206 34.838644 0.50874018E+03 0.12087098E+05 8.529520 6.980241 0.365197 2.149282 0.997606 28.350230 74.586449 0.717801 0.359150 -1.136520 -0.045167 0.029768 0.017059 0.056720 0.072864 0.045452 -0.019925 -0.049012 0.120292 -0.112432 0.046336 0.066096 10.284189 13.370514 4.813405 -2.864963 10.770215 -1.256943 6.711839 -0.000004 195 O 6.475926 11.844418 8.108739 -0.719032 49.729594 0.73279615E+03 0.19121435E+05 10.950904 8.524806 -0.113561 1.961574 0.996994 31.244159 86.853370 0.631178 0.371892 -1.123835 0.039795 -0.118374 0.007883 0.125132 0.030216 0.018463 0.022166 -0.019082 -0.243755 -0.086505 0.008970 0.077535 13.807842 19.750262 -5.614952 3.666638 10.006375 -2.684474 11.666888 -0.000001 196 O 8.401006 11.708802 7.139473 -0.615888 36.210330 0.54432801E+03 0.13136208E+05 8.752071 7.222317 0.356020 2.147246 0.997099 28.567530 75.430253 0.706274 0.359355 -1.137819 0.036284 -0.021844 0.028615 0.051112 0.040195 -0.064921 0.016061 -0.074271 0.044280 -0.100188 0.039971 0.060217 10.478481 8.805815 0.307793 -2.629706 6.424048 -2.844680 16.205579 -0.000001 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 0.000054 The total net atomic charge of the unit cell is -0.000007 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= 831475 The rms potential error without charges in kcal/mol is= 6.50105 The rms potential error with partial charges in kcal/mol is= 1.60514 The RRMSE value at monopole order= 0.24690 The rms potential error with partial charges and cloud penetration in kcal/mol is= 1.60595 The RRMSE value at monopole order with cloud penetration is= 0.24703 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.36397 The RRMSE value at dipole order= 0.05599 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.35870 The RRMSE value at dipole order with cloud penetration= 0.05518 ****************************************************** 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.