48 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 5.250400 0.000000 0.000000 }, { 0.000000 8.289600 0.000000 }, { -1.123169 0.000000 16.424542 }] Pu 3.761531 1.302213 10.392957 2.367405 Pu 2.429316 5.447013 14.243856 2.367436 Pu 0.365700 6.987387 6.031585 2.367413 Pu 1.697915 2.842587 2.180686 2.367405 P -0.186356 6.806176 12.208855 1.509165 P 1.151461 7.371444 9.508332 1.509572 P 1.126802 2.661376 12.427958 1.509165 P -0.211014 3.226644 15.128481 1.509575 P 4.313587 1.483424 4.215687 1.509155 P 2.975770 0.918156 6.916210 1.509565 P 3.000429 5.628224 3.996584 1.509159 P 4.338245 5.062956 1.296061 1.509571 H -0.486281 5.876497 10.120803 0.232453 H 0.920447 5.433004 10.725226 0.232837 H 1.426728 1.731697 14.516010 0.232455 H 0.020000 1.288204 13.911587 0.232838 H 4.613512 2.413103 6.303739 0.232452 H 3.206784 2.856596 5.699316 0.232837 H 2.700503 6.557903 1.908532 0.232453 H 4.107231 7.001396 2.512955 0.232837 C 0.320085 6.208081 10.590545 -0.824917 C 0.620361 2.063281 14.046268 -0.824919 C 3.807146 2.081519 5.833997 -0.824916 C 3.506870 6.226319 2.378274 -0.824915 O 1.010462 6.828144 13.148010 -0.856610 O 0.268528 0.336558 9.448054 -0.866208 O 2.540757 7.682801 10.049028 -0.789476 O -0.758734 8.211678 12.031962 -0.818906 O 3.990704 5.839194 12.716373 -0.826186 O 1.232113 6.697168 8.140824 -0.869154 O -0.070016 2.683344 11.488803 -0.856612 O 0.671919 4.481358 15.188759 -0.866213 O 3.650089 3.538001 14.587785 -0.789473 O 1.699180 4.066878 12.604851 -0.818909 O 2.200142 1.694394 11.920440 -0.826178 O 0.831503 2.552368 0.071447 -0.869156 O 3.116769 1.461456 3.276532 -0.856606 O 3.858703 7.953042 6.976488 -0.866207 O 1.586474 0.606799 6.375514 -0.789467 O 4.885965 0.077922 4.392580 -0.818904 O 0.136527 2.450406 3.708169 -0.826170 O 2.895118 1.592432 8.283718 -0.869134 O 4.197247 5.606256 4.935739 -0.856604 O 3.455312 3.808242 1.235783 -0.866203 O 0.477142 4.751599 1.836757 -0.789470 O 2.428051 4.222722 3.819691 -0.818903 O 1.927089 6.595206 4.504102 -0.826178 O 3.295728 5.737232 16.353095 -0.869153 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 Pu 3.761531 1.302213 10.392957 2.367405 159.605329 0.37603724E+04 0.13245720E+06 17.325705 14.861352 3.642986 2.752689 0.998553 102.303201 231.582341 0.789486 0.220251 -1.428341 0.020195 -0.132597 0.074940 0.153642 0.026656 -0.023866 -0.001687 0.023367 0.129131 -0.052169 -0.001627 0.053795 19.131634 21.216827 -0.332793 1.378667 15.320149 3.505971 20.857925 4.219706 2 Pu 2.429316 5.447013 14.243856 2.367436 159.609160 0.37604864E+04 0.13246178E+06 17.325524 14.861174 3.643147 2.752731 0.998553 102.308285 231.591776 0.789525 0.220239 -1.428366 -0.020220 -0.132672 -0.075000 0.153739 -0.026882 -0.023894 0.001613 0.023351 0.128687 -0.052327 -0.001386 0.053713 19.131448 21.216651 0.332779 1.378655 15.319979 -3.505955 20.857715 4.219832 3 Pu 0.365700 6.987387 6.031585 2.367413 159.610763 0.37605411E+04 0.13246397E+06 17.325417 14.861092 3.643169 2.752735 0.998553 102.310823 231.596534 0.789544 0.220233 -1.428377 -0.020224 0.132673 -0.074991 0.153736 0.026824 -0.024002 -0.001653 0.023375 0.128447 -0.052247 -0.001491 0.053738 19.131322 21.216490 -0.332782 1.378641 15.319885 3.505902 20.857592 4.219999 4 Pu 1.697915 2.842587 2.180686 2.367405 159.611723 0.37605665E+04 0.13246516E+06 17.325549 14.861195 3.643121 2.752719 0.998553 102.310483 231.596401 0.789537 0.220235 -1.428374 0.020219 0.132684 0.075013 0.153756 -0.026726 -0.023988 0.001537 0.023716 0.128734 -0.052276 -0.001505 0.053781 19.131475 21.216674 0.332778 1.378666 15.320007 -3.505955 20.857745 4.219926 5 P -0.186356 6.806176 12.208855 1.509165 59.630523 0.10310286E+04 0.29937183E+05 12.874788 10.633696 0.060630 1.833565 0.999334 46.424413 146.031095 0.512905 0.411272 -1.072614 -0.005331 0.005255 0.040606 0.041291 0.032928 0.019402 0.062470 -0.033382 -0.149095 -0.081504 -0.009369 0.090873 14.212567 14.089502 -0.107227 -0.247400 15.382377 -3.206730 13.165823 -0.003248 6 P 1.151461 7.371444 9.508332 1.509572 57.855920 0.10426177E+04 0.30348031E+05 12.618795 10.647244 0.050691 1.830497 0.999422 46.433836 146.076805 0.516084 0.407737 -1.075298 0.044634 0.008083 -0.051538 0.068656 -0.036769 -0.000323 -0.036667 -0.032774 -0.076244 -0.051479 -0.012496 0.063975 13.769733 14.746228 0.791920 -0.696294 10.904465 -0.651184 15.658504 -0.004304 7 P 1.126802 2.661376 12.427958 1.509165 59.630653 0.10310336E+04 0.29937337E+05 12.874760 10.633687 0.060661 1.833574 0.999334 46.424293 146.030289 0.512908 0.411269 -1.072617 0.005331 0.005255 -0.040609 0.041293 -0.032926 0.019400 -0.062470 -0.033382 -0.149085 -0.081501 -0.009369 0.090870 14.212530 14.089447 0.107237 -0.247402 15.382351 3.206715 13.165791 -0.003247 8 P -0.211014 3.226644 15.128481 1.509575 57.855632 0.10426105E+04 0.30347789E+05 12.618788 10.647233 0.050676 1.830492 0.999422 46.433868 146.077150 0.516082 0.407739 -1.075296 -0.044633 0.008085 0.051539 0.068656 0.036770 -0.000324 0.036670 -0.032775 -0.076245 -0.051482 -0.012495 0.063977 13.769726 14.746239 -0.791925 -0.696293 10.904476 0.651185 15.658463 -0.004299 9 P 4.313587 1.483424 4.215687 1.509155 59.630809 0.10310348E+04 0.29937397E+05 12.874805 10.633710 0.060649 1.833569 0.999334 46.424568 146.031494 0.512906 0.411271 -1.072615 0.005326 -0.005255 -0.040606 0.041290 0.032928 0.019401 0.062467 -0.033382 -0.149090 -0.081500 -0.009369 0.090870 14.212587 14.089520 -0.107232 -0.247399 15.382411 -3.206737 13.165830 -0.003243 10 P 2.975770 0.918156 6.916210 1.509565 57.856102 0.10426229E+04 0.30348218E+05 12.618809 10.647259 0.050685 1.830494 0.999422 46.433921 146.077123 0.516084 0.407737 -1.075299 -0.044632 -0.008085 0.051536 0.068654 -0.036768 -0.000324 -0.036672 -0.032773 -0.076242 -0.051483 -0.012493 0.063976 13.769746 14.746264 0.791926 -0.696290 10.904483 -0.651194 15.658491 -0.004302 11 P 3.000429 5.628224 3.996584 1.509159 59.630776 0.10310344E+04 0.29937385E+05 12.874807 10.633715 0.060640 1.833567 0.999334 46.424537 146.031420 0.512905 0.411271 -1.072615 -0.005328 -0.005253 0.040607 0.041291 -0.032928 0.019399 -0.062469 -0.033383 -0.149087 -0.081501 -0.009369 0.090870 14.212588 14.089514 0.107226 -0.247406 15.382413 3.206737 13.165837 -0.003244 12 P 4.338245 5.062956 1.296061 1.509571 57.855830 0.10426150E+04 0.30347943E+05 12.618794 10.647238 0.050682 1.830494 0.999422 46.433941 146.077277 0.516083 0.407738 -1.075298 0.044634 -0.008082 -0.051538 0.068656 0.036768 -0.000325 0.036671 -0.032773 -0.076244 -0.051482 -0.012493 0.063975 13.769733 14.746250 -0.791925 -0.696296 10.904479 0.651188 15.658471 -0.004297 13 H -0.486281 5.876497 10.120803 0.232453 0.863449 0.66973523E+01 0.63840057E+02 1.605931 1.602738 -1.127429 2.407733 0.997333 3.189035 9.237843 0.446748 1.438313 -0.678298 -0.018012 -0.011953 -0.007805 0.022983 0.003176 0.003482 0.000180 0.008936 -0.004431 -0.005050 -0.002446 0.007497 1.596725 1.828611 0.094880 0.206096 1.434464 0.022098 1.527099 -0.000357 14 H 0.920447 5.433004 10.725226 0.232837 0.830464 0.62387374E+01 0.58854310E+02 1.599190 1.572206 -1.330520 2.307328 0.995761 3.332686 9.837425 0.436989 1.485777 -0.667886 0.012527 -0.017775 0.001384 0.021790 -0.001276 -0.002296 0.004073 0.009993 -0.013305 -0.007829 -0.000237 0.008066 1.606361 1.603916 -0.306525 0.092003 1.788436 -0.180205 1.426732 -0.000050 15 H 1.426728 1.731697 14.516010 0.232455 0.863458 0.66974508E+01 0.63841253E+02 1.605943 1.602750 -1.127440 2.407726 0.997333 3.189063 9.237953 0.446746 1.438313 -0.678298 0.018012 -0.011952 0.007804 0.022983 -0.003175 0.003482 -0.000180 0.008937 -0.004432 -0.005050 -0.002446 0.007497 1.596736 1.828626 -0.094881 0.206098 1.434474 -0.022098 1.527110 -0.000354 16 H 0.020000 1.288204 13.911587 0.232838 0.830472 0.62388209E+01 0.58855319E+02 1.599202 1.572217 -1.330537 2.307319 0.995761 3.332716 9.837545 0.436987 1.485778 -0.667886 -0.012527 -0.017775 -0.001384 0.021789 0.001276 -0.002296 -0.004073 0.009994 -0.013305 -0.007829 -0.000237 0.008066 1.606373 1.603927 0.306528 0.092005 1.788450 0.180208 1.426742 -0.000048 17 H 4.613512 2.413103 6.303739 0.232452 0.863451 0.66973785E+01 0.63840369E+02 1.605934 1.602741 -1.127432 2.407731 0.997333 3.189042 9.237867 0.446748 1.438312 -0.678298 0.018013 0.011952 0.007805 0.022983 0.003176 0.003483 0.000180 0.008936 -0.004433 -0.005050 -0.002447 0.007497 1.596728 1.828615 0.094880 0.206096 1.434466 0.022098 1.527102 -0.000355 18 H 3.206784 2.856596 5.699316 0.232837 0.830465 0.62387468E+01 0.58854414E+02 1.599191 1.572207 -1.330516 2.307329 0.995761 3.332689 9.837431 0.436990 1.485775 -0.667886 -0.012527 0.017775 -0.001384 0.021790 -0.001276 -0.002296 0.004073 0.009993 -0.013305 -0.007829 -0.000237 0.008066 1.606361 1.603916 -0.306525 0.092003 1.788436 -0.180205 1.426732 -0.000048 19 H 2.700503 6.557903 1.908532 0.232453 0.863456 0.66974320E+01 0.63841019E+02 1.605941 1.602748 -1.127434 2.407729 0.997333 3.189058 9.237930 0.446747 1.438313 -0.678298 -0.018012 0.011952 -0.007805 0.022983 -0.003175 0.003483 -0.000180 0.008937 -0.004432 -0.005050 -0.002446 0.007497 1.596734 1.828623 -0.094880 0.206097 1.434472 -0.022098 1.527107 -0.000353 20 H 4.107231 7.001396 2.512955 0.232837 0.830469 0.62387877E+01 0.58854910E+02 1.599197 1.572212 -1.330523 2.307325 0.995761 3.332705 9.837495 0.436989 1.485776 -0.667886 0.012527 0.017775 0.001384 0.021790 0.001276 -0.002296 -0.004073 0.009993 -0.013305 -0.007829 -0.000237 0.008066 1.606368 1.603922 0.306527 0.092004 1.788444 0.180206 1.426737 -0.000048 21 C 0.320085 6.208081 10.590545 -0.824917 38.613666 0.76652192E+03 0.20541066E+05 9.438857 8.754788 -0.134793 1.893167 0.994632 36.864689 109.198107 0.609551 0.374971 -1.104413 -0.009761 -0.057683 -0.008983 0.059188 -0.000658 0.030981 0.007836 0.051959 -0.115978 -0.050197 -0.005359 0.055557 9.898615 8.790674 0.478630 -1.929522 9.358918 -2.136614 11.546253 -0.008124 22 C 0.620361 2.063281 14.046268 -0.824919 38.613824 0.76652616E+03 0.20541213E+05 9.438887 8.754813 -0.134800 1.893164 0.994632 36.864830 109.198709 0.609549 0.374971 -1.104413 0.009760 -0.057682 0.008983 0.059187 0.000658 0.030982 -0.007835 0.051960 -0.115981 -0.050198 -0.005359 0.055558 9.898646 8.790704 -0.478632 -1.929524 9.358968 2.136630 11.546266 -0.008119 23 C 3.807146 2.081519 5.833997 -0.824916 38.613639 0.76652182E+03 0.20541065E+05 9.438859 8.754792 -0.134797 1.893166 0.994632 36.864700 109.198196 0.609550 0.374972 -1.104413 0.009760 0.057681 0.008983 0.059187 -0.000658 0.030982 0.007836 0.051957 -0.115981 -0.050199 -0.005358 0.055557 9.898615 8.790682 0.478632 -1.929517 9.358932 -2.136611 11.546230 -0.008120 24 C 3.506870 6.226319 2.378274 -0.824915 38.613707 0.76652306E+03 0.20541110E+05 9.438872 8.754799 -0.134800 1.893165 0.994632 36.864744 109.198405 0.609549 0.374972 -1.104412 -0.009761 0.057681 -0.008983 0.059187 0.000658 0.030981 -0.007835 0.051959 -0.115975 -0.050196 -0.005360 0.055556 9.898631 8.790693 -0.478635 -1.929525 9.358948 2.136626 11.546253 -0.008118 25 O 1.010462 6.828144 13.148010 -0.856610 45.803149 0.84547412E+03 0.22711794E+05 10.151669 9.037086 -0.059598 1.980896 0.996941 32.063063 88.472130 0.629459 0.362233 -1.138873 0.015597 0.078118 -0.023409 0.083028 0.002155 -0.019460 -0.001006 -0.048695 -0.079724 -0.039768 0.001977 0.037792 10.816743 12.842889 -2.152091 4.279281 9.680186 -2.068063 9.927154 -0.022658 26 O 0.268528 0.336558 9.448054 -0.866208 48.770825 0.10061391E+04 0.28338352E+05 10.742800 10.011165 -0.371287 1.857529 0.996802 33.806793 96.730355 0.582166 0.373545 -1.125798 0.032935 0.025527 -0.076669 0.087261 0.010340 -0.006103 -0.017239 0.004715 0.040164 -0.021069 -0.005227 0.026296 11.152793 13.430398 -3.928039 -1.231668 10.345990 0.399011 9.681991 -0.038062 27 O 2.540757 7.682801 10.049028 -0.789476 45.606328 0.82319935E+03 0.21912268E+05 10.150132 8.928511 0.002069 2.025510 0.994059 30.498079 83.098750 0.633635 0.363149 -1.140962 0.051607 -0.077006 0.018688 0.094564 -0.015939 0.002116 -0.003850 -0.016357 0.052231 -0.026620 0.007304 0.019317 10.948594 16.309902 2.418996 3.185713 7.638028 0.396722 8.897851 -0.046344 28 O -0.758734 8.211678 12.031962 -0.818906 48.239539 0.87174432E+03 0.23601100E+05 10.607847 9.238984 -0.143992 1.961552 0.995709 31.568058 87.493014 0.616130 0.367190 -1.134827 -0.012460 0.041457 0.069371 0.081770 0.001198 0.013141 0.021642 0.023732 -0.037662 -0.032732 0.006468 0.026264 11.571425 9.420086 -2.977102 1.356438 16.677018 -2.141261 8.617171 -0.032811 29 O 3.990704 5.839194 12.716373 -0.826186 52.377911 0.88883390E+03 0.24149497E+05 11.166648 9.289907 -0.074899 1.980327 0.995540 31.634561 87.461873 0.619135 0.364111 -1.138696 0.005447 -0.077525 -0.086245 0.116095 -0.002767 0.014647 0.011654 -0.023456 -0.029087 -0.025671 0.004363 0.021308 12.495556 14.506913 5.275436 -4.350058 12.751423 -4.428257 10.228332 -0.042677 30 O 1.232113 6.697168 8.140824 -0.869154 43.764799 0.79650782E+03 0.21070835E+05 9.804654 8.704194 0.055983 2.008671 0.998084 32.146040 87.903315 0.649107 0.356696 -1.143746 0.080721 -0.029690 0.022139 0.088811 -0.020891 -0.004870 -0.026319 0.017793 -0.075977 -0.044379 0.006831 0.037548 10.514177 7.071440 0.118655 0.181267 7.308057 1.719303 17.163034 -0.021331 31 O -0.070016 2.683344 11.488803 -0.856612 45.802064 0.84545017E+03 0.22710971E+05 10.151475 9.036930 -0.059537 1.980919 0.996941 32.062747 88.470671 0.629467 0.362231 -1.138876 -0.015595 0.078125 0.023407 0.083034 -0.002159 -0.019457 0.000998 -0.048695 -0.079728 -0.039767 0.001975 0.037792 10.816525 12.842600 2.152033 4.279177 9.679998 2.068008 9.926976 -0.022655 32 O 0.671919 4.481358 15.188759 -0.866213 48.771664 0.10061605E+04 0.28339103E+05 10.742907 10.011258 -0.371275 1.857528 0.996802 33.807143 96.731582 0.582165 0.373544 -1.125799 -0.032935 0.025530 0.076662 0.087256 -0.010345 -0.006113 0.017240 0.004713 0.040149 -0.021068 -0.005233 0.026301 11.152911 13.430568 3.928093 -1.231685 10.346094 -0.399022 9.682070 -0.038048 33 O 3.650089 3.538001 14.587785 -0.789473 45.606736 0.82320814E+03 0.21912574E+05 10.150226 8.928585 0.002019 2.025494 0.994058 30.498160 83.099286 0.633630 0.363151 -1.140959 -0.051606 -0.077001 -0.018688 0.094560 0.015934 0.002118 0.003850 -0.016370 0.052220 -0.026617 0.007303 0.019314 10.948704 16.310093 -2.419028 3.185747 7.638099 -0.396726 8.897920 -0.046345 34 O 1.699180 4.066878 12.604851 -0.818909 48.239610 0.87174649E+03 0.23601166E+05 10.607836 9.238980 -0.143959 1.961561 0.995710 31.568145 87.493166 0.616132 0.367189 -1.134829 0.012461 0.041460 -0.069377 0.081776 -0.001199 0.013137 -0.021643 0.023739 -0.037660 -0.032732 0.006468 0.026264 11.571409 9.420082 2.977097 1.356427 16.676992 2.141241 8.617153 -0.032817 35 O 2.200142 1.694394 11.920440 -0.826178 52.376697 0.88881043E+03 0.24148690E+05 11.166469 9.289778 -0.074892 1.980336 0.995539 31.634173 87.460374 0.619140 0.364110 -1.138696 -0.005447 -0.077520 0.086242 0.116090 0.002767 0.014649 -0.011655 -0.023453 -0.029075 -0.025671 0.004364 0.021307 12.495342 14.506638 -5.275320 -4.349966 12.751216 4.428168 10.228172 -0.042679 36 O 0.831503 2.552368 0.071447 -0.869156 43.765309 0.79651978E+03 0.21071239E+05 9.804747 8.704274 0.055961 2.008663 0.998084 32.146174 87.903977 0.649102 0.356697 -1.143744 -0.080724 -0.029683 -0.022139 0.088812 0.020896 -0.004872 0.026324 0.017795 -0.075967 -0.044385 0.006832 0.037553 10.514274 7.071505 -0.118657 0.181274 7.308123 -1.719325 17.163194 -0.021322 37 O 3.116769 1.461456 3.276532 -0.856606 45.803090 0.84547262E+03 0.22711738E+05 10.151646 9.037067 -0.059569 1.980904 0.996941 32.063075 88.472068 0.629461 0.362232 -1.138874 -0.015595 -0.078114 0.023412 0.083025 0.002156 -0.019465 -0.001007 -0.048698 -0.079728 -0.039774 0.001981 0.037794 10.816719 12.842856 -2.152088 4.279268 9.680170 -2.068060 9.927130 -0.022667 38 O 3.858703 7.953042 6.976488 -0.866207 48.771434 0.10061547E+04 0.28338895E+05 10.742873 10.011231 -0.371277 1.857528 0.996802 33.807061 96.731262 0.582165 0.373544 -1.125799 -0.032932 -0.025530 0.076664 0.087257 0.010343 -0.006115 -0.017243 0.004713 0.040149 -0.021067 -0.005237 0.026304 11.152872 13.430510 -3.928066 -1.231669 10.346050 0.399003 9.682055 -0.038066 39 O 1.586474 0.606799 6.375514 -0.789467 45.606758 0.82320884E+03 0.21912597E+05 10.150222 8.928584 0.002030 2.025496 0.994058 30.498201 83.099393 0.633630 0.363150 -1.140960 -0.051608 0.077002 -0.018689 0.094562 -0.015935 0.002118 -0.003851 -0.016368 0.052218 -0.026618 0.007303 0.019314 10.948696 16.310077 2.419017 3.185737 7.638092 0.396718 8.897919 -0.046353 40 O 4.885965 0.077922 4.392580 -0.818904 48.239951 0.87175297E+03 0.23601386E+05 10.607884 9.239012 -0.143957 1.961560 0.995710 31.568252 87.493558 0.616131 0.367188 -1.134829 0.012461 -0.041460 -0.069371 0.081771 0.001199 0.013138 0.021643 0.023742 -0.037654 -0.032733 0.006467 0.026265 11.571470 9.420129 -2.977119 1.356442 16.677089 -2.141269 8.617193 -0.032816 41 O 0.136527 2.450406 3.708169 -0.826170 52.377497 0.88882535E+03 0.24149211E+05 11.166604 9.289874 -0.074923 1.980323 0.995540 31.634392 87.461356 0.619135 0.364112 -1.138695 -0.005444 0.077524 0.086240 0.116090 -0.002765 0.014643 0.011654 -0.023448 -0.029079 -0.025664 0.004359 0.021305 12.495505 14.506845 5.275409 -4.350032 12.751381 -4.428235 10.228288 -0.042682 42 O 2.895118 1.592432 8.283718 -0.869134 43.763246 0.79647349E+03 0.21069705E+05 9.804462 8.704039 0.055930 2.008668 0.998084 32.145283 87.900854 0.649109 0.356699 -1.143743 -0.080713 0.029683 -0.022133 0.088801 -0.020886 -0.004863 -0.026316 0.017787 -0.075928 -0.044365 0.006827 0.037537 10.513962 7.071313 0.118652 0.181267 7.307931 1.719269 17.162641 -0.021323 43 O 4.197247 5.606256 4.935739 -0.856604 45.802745 0.84546510E+03 0.22711479E+05 10.151582 9.037016 -0.059554 1.980910 0.996941 32.062987 88.471630 0.629464 0.362231 -1.138875 0.015595 -0.078117 -0.023407 0.083026 -0.002158 -0.019461 0.001006 -0.048691 -0.079710 -0.039766 0.001978 0.037787 10.816644 12.842762 2.152060 4.279231 9.680100 2.068035 9.927070 -0.022666 44 O 3.455312 3.808242 1.235783 -0.866203 48.771500 0.10061564E+04 0.28338966E+05 10.742906 10.011258 -0.371302 1.857522 0.996802 33.807033 96.731347 0.582163 0.373545 -1.125798 0.032932 -0.025531 -0.076663 0.087256 -0.010339 -0.006115 0.017239 0.004717 0.040154 -0.021065 -0.005235 0.026300 11.152910 13.430568 3.928092 -1.231684 10.346092 -0.399018 9.682069 -0.038063 45 O 0.477142 4.751599 1.836757 -0.789470 45.606876 0.82321121E+03 0.21912670E+05 10.150225 8.928584 0.002057 2.025504 0.994059 30.498256 83.099484 0.633632 0.363149 -1.140961 0.051606 0.077004 0.018687 0.094563 0.015938 0.002116 0.003851 -0.016371 0.052225 -0.026622 0.007306 0.019317 10.948703 16.310092 -2.419026 3.185745 7.638098 -0.396722 8.897919 -0.046344 46 O 2.428051 4.222722 3.819691 -0.818903 48.239650 0.87174655E+03 0.23601165E+05 10.607833 9.238973 -0.143954 1.961563 0.995710 31.568157 87.493159 0.616133 0.367188 -1.134829 -0.012460 -0.041463 0.069374 0.081775 -0.001199 0.013134 -0.021642 0.023736 -0.037659 -0.032730 0.006470 0.026260 11.571411 9.420078 2.977095 1.356430 16.677004 2.141253 8.617152 -0.032811 47 O 1.927089 6.595206 4.504102 -0.826178 52.377869 0.88883319E+03 0.24149471E+05 11.166638 9.289901 -0.074899 1.980327 0.995540 31.634550 87.461812 0.619135 0.364110 -1.138696 0.005447 0.077524 -0.086241 0.116091 0.002766 0.014643 -0.011656 -0.023458 -0.029090 -0.025669 0.004358 0.021311 12.495544 14.506888 -5.275427 -4.350049 12.751421 4.428254 10.228323 -0.042682 48 O 3.295728 5.737232 16.353095 -0.869153 43.765088 0.79651493E+03 0.21071080E+05 9.804722 8.704253 0.055947 2.008660 0.998084 32.146071 87.903652 0.649102 0.356698 -1.143744 0.080722 0.029685 0.022140 0.088811 0.020889 -0.004870 0.026324 0.017792 -0.075968 -0.044381 0.006835 0.037546 10.514245 7.071488 -0.118657 0.181272 7.308106 -1.719320 17.163142 -0.021321 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 15.999644 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= 914 The rms potential error without charges in kcal/mol is= 3.19799 The rms potential error with partial charges in kcal/mol is= 0.84183 The RRMSE value at monopole order= 0.26324 The rms potential error with partial charges and cloud penetration in kcal/mol is= 0.82858 The RRMSE value at monopole order with cloud penetration is= 0.25909 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.22297 The RRMSE value at dipole order= 0.06972 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.21224 The RRMSE value at dipole order with cloud penetration= 0.06637 ****************************************************** 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.