208 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 16.139000 0.000000 0.000000 }, { 8.069476 14.372642 0.000000 }, { 8.069501 -0.000018 14.372628 }] Eu 14.710522 8.925266 0.459780 1.315259 Eu 13.413745 14.031141 5.556458 1.265050 Eu 22.779855 12.633688 6.726534 1.315281 Eu 5.344256 7.527813 1.629856 1.265020 Eu 18.745183 13.912859 1.739088 1.315284 Eu 17.448504 8.816170 6.844820 1.265034 Eu 10.675694 7.646095 5.447226 1.315273 Eu 9.378997 12.742784 0.341494 1.265052 Eu 17.567455 5.447358 13.912848 1.315256 Eu 18.864232 0.341483 8.816170 1.265048 Eu 9.498122 1.738936 7.646094 1.315277 Eu 26.933721 6.844811 12.742772 1.265020 Eu 13.532794 0.459765 12.633540 1.315284 Eu 14.829473 5.556454 7.527808 1.265037 Eu 21.602283 6.726529 8.925402 1.315266 Eu 22.898980 1.629840 14.031134 1.265051 H 13.062889 10.734922 3.585971 0.070176 H 14.912422 8.652325 4.053081 0.076584 H 21.132389 10.824032 3.600343 0.070181 H 22.981915 12.906629 3.133233 0.076576 H 17.097639 10.786663 3.548602 0.070178 H 18.947169 10.319555 1.466008 0.076575 H 9.028139 10.772291 3.637712 0.070182 H 10.877668 11.239399 5.720306 0.076577 H 19.215088 3.637702 10.786657 0.070177 H 17.365555 5.720299 10.319547 0.076583 H 11.145588 3.548592 10.772285 0.070180 H 9.296062 1.465995 11.239395 0.076577 H 15.180338 3.585961 10.824026 0.070177 H 13.330808 4.053069 12.906620 0.076577 H 23.249838 3.600333 10.734916 0.070182 H 21.400309 3.133225 8.652322 0.076577 C 13.731043 11.258086 3.206533 0.218561 C 15.123836 12.852013 2.909020 0.028173 C 15.256177 11.917792 1.897187 0.026729 C 15.730660 14.149862 3.220906 0.581554 C 16.179328 11.808562 0.756000 0.580187 C 15.753264 8.435299 3.721073 0.234543 C 17.355867 8.012745 2.344176 0.031819 C 17.822285 7.896325 3.639149 0.037174 C 17.917505 7.857522 1.007521 0.563811 C 19.163436 7.640491 4.228427 0.580442 C 21.800544 10.300868 3.979781 0.218566 C 23.193343 8.706941 4.277294 0.028168 C 23.325681 9.641162 5.289127 0.026733 C 7.661171 7.409092 3.965408 0.581560 C 24.248832 9.750392 6.430314 0.580195 C 23.822756 13.123655 3.465241 0.234551 C 25.425358 13.546209 4.842138 0.031813 C 9.752775 13.662629 3.547165 0.037176 C 25.986995 13.701432 6.178793 0.563802 C 11.093926 13.918463 2.957887 0.580424 C 17.765793 11.166100 4.071766 0.218556 C 19.158588 11.463612 5.665690 0.028179 C 19.290926 12.475447 4.731469 0.026723 C 19.765415 11.151724 6.963538 0.581546 C 20.214075 13.616635 4.622237 0.580166 C 19.788010 10.651563 1.248981 0.234554 C 21.390611 12.028463 0.826426 0.031801 C 21.857030 10.733488 0.710008 0.037166 C 21.952246 13.365119 0.671202 0.563806 C 7.059182 10.144210 0.454175 0.580425 C 9.696294 10.392854 3.114548 0.218559 C 11.089090 10.095342 1.520624 0.028177 C 11.221432 9.083507 2.454845 0.026734 C 11.695916 10.407230 0.222776 0.581556 C 12.144584 7.942319 2.564077 0.580183 C 11.718510 10.907391 5.937333 0.234553 C 13.321115 9.530491 6.359888 0.031788 C 13.787530 10.825466 6.476306 0.037174 C 13.882755 8.193835 6.515112 0.563807 C 15.128680 11.414744 6.732139 0.580439 C 18.546934 3.114538 11.166095 0.218563 C 17.154141 1.520611 11.463608 0.028174 C 17.021800 2.454832 12.475441 0.026730 C 16.547317 0.222762 11.151722 0.581558 C 16.098649 2.564062 13.616628 0.580189 C 16.524713 5.937325 10.651555 0.234544 C 14.922110 6.359879 12.028452 0.031820 C 14.455692 6.476299 10.733479 0.037175 C 14.360472 6.515102 13.365107 0.563811 C 13.114541 6.732133 10.144201 0.580442 C 10.477433 4.071756 10.392847 0.218567 C 9.084634 5.665683 10.095334 0.028169 C 8.952296 4.731462 9.083501 0.026734 C 24.616806 6.963532 10.407220 0.581557 C 8.029145 4.622232 7.942314 0.580193 C 8.455221 1.248969 10.907387 0.234548 C 6.852619 0.826415 9.530490 0.031811 C 22.525202 0.709995 10.825463 0.037174 C 6.290982 0.671192 8.193835 0.563804 C 21.184051 0.454161 11.414741 0.580424 C 14.512184 3.206524 10.300862 0.218557 C 13.119389 2.909012 8.706938 0.028181 C 12.987051 1.897177 9.641159 0.026724 C 12.512562 3.220900 7.409090 0.581544 C 12.063902 0.755989 9.750391 0.580165 C 12.489967 3.721061 13.123647 0.234549 C 10.887366 2.344161 13.546202 0.031797 C 10.420947 3.639136 13.662620 0.037159 C 10.325731 1.007505 13.701426 0.563808 C 25.218795 4.228414 13.918453 0.580427 C 22.581683 3.979770 11.258080 0.218561 C 21.188887 4.277282 12.852004 0.028179 C 21.056545 5.289117 11.917783 0.026736 C 20.582061 3.965394 14.149852 0.581553 C 20.133393 6.430305 11.808551 0.580182 C 20.559467 3.465233 8.435295 0.234555 C 18.956862 4.842133 8.012740 0.031788 C 18.490447 3.547158 7.896322 0.037178 C 18.395222 6.178789 7.857516 0.563810 C 17.149297 2.957880 7.640489 0.580440 N 14.363692 10.904521 2.085468 -0.387354 N 14.121605 12.412209 3.745507 -0.354772 N 16.019558 8.363437 2.416039 -0.393515 N 16.792616 8.166530 4.510131 -0.368856 N 22.433193 10.654433 5.100846 -0.387367 N 22.191110 9.146745 3.440807 -0.354777 N 24.089050 13.195517 4.770275 -0.393487 N 24.862107 13.392424 2.676183 -0.368851 N 18.398440 12.287167 3.718199 -0.387373 N 18.156358 10.627125 5.225888 -0.354781 N 20.054302 11.956599 1.177118 -0.393487 N 20.827363 9.862506 0.980213 -0.368839 N 10.328945 9.271787 3.468115 -0.387378 N 10.086857 10.931829 1.960426 -0.354794 N 11.984806 9.602355 6.009196 -0.393478 N 12.757860 11.696448 6.206101 -0.368879 N 17.914285 3.468103 12.287160 -0.387354 N 18.156372 1.960415 10.627121 -0.354772 N 16.258419 6.009187 11.956589 -0.393516 N 15.485361 6.206094 9.862497 -0.368858 N 9.844784 3.718191 9.271782 -0.387368 N 10.086867 5.225879 10.931821 -0.354778 N 8.188927 1.177107 9.602353 -0.393487 N 7.415870 0.980200 11.696445 -0.368849 N 13.879537 2.085457 10.654429 -0.387374 N 14.121619 3.745499 9.146740 -0.354780 N 12.223675 2.416025 13.195510 -0.393483 N 11.450614 4.510118 13.392415 -0.368836 N 21.949032 5.100837 10.904513 -0.387378 N 22.191120 3.440795 12.412202 -0.354794 N 20.293171 4.770269 8.363432 -0.393480 N 19.520117 2.676176 8.166527 -0.368881 O 23.977695 10.916004 14.276331 -0.507752 O 17.178331 12.547316 0.658266 -0.526236 O 7.157646 0.415220 4.209599 -0.468347 O 8.626295 0.252955 2.578449 -0.508786 O 19.231220 7.801463 5.478846 -0.498849 O 20.097885 7.263929 3.512670 -0.493421 O 17.183180 8.159780 0.023715 -0.539473 O 19.097266 7.394292 0.793800 -0.562711 O 23.977695 10.642932 7.282611 -0.507770 O 9.108837 9.011638 6.528048 -0.526237 O 7.157635 6.771092 2.976715 -0.468333 O 8.626284 6.933357 4.607865 -0.508785 O 11.161710 13.757491 1.707468 -0.498832 O 12.028373 14.295025 3.673644 -0.493405 O 25.252671 13.399174 7.162599 -0.539427 O 27.166755 14.164662 6.392514 -0.562714 O 11.873462 0.096292 3.729697 -0.507772 O 21.213079 13.714368 5.360990 -0.526248 O 19.261880 10.163029 7.601539 -0.468326 O 20.730526 11.794181 7.439272 -0.508802 O 7.126968 8.893790 0.615148 -0.498849 O 7.993629 10.859968 0.077612 -0.493403 O 13.148443 -0.023716 0.973458 -0.539450 O 23.132006 13.578841 0.207972 -0.562722 O 11.873451 7.090020 3.456617 -0.507787 O 13.143589 7.844586 1.825324 -0.526228 O 19.261878 11.395907 13.957403 -0.468343 O 20.730530 9.764755 14.119670 -0.508766 O 15.196462 12.665164 6.571166 -0.498854 O 16.063129 10.698986 7.108702 -0.493399 O 13.148432 7.210028 6.212856 -0.539425 O 15.062516 7.980113 6.978342 -0.562707 O 8.300282 3.456620 0.096297 -0.507753 O 15.099646 1.825308 13.714362 -0.526239 O 25.120331 13.957404 10.163029 -0.468353 O 23.651682 14.119669 11.794179 -0.508791 O 13.046757 6.571161 8.893782 -0.498854 O 12.180092 7.108695 10.859958 -0.493421 O 7.025296 6.212862 -0.023715 -0.539474 O 13.180711 6.978332 13.578828 -0.562712 O 8.300282 3.729692 7.090017 -0.507769 O 23.169140 5.360986 7.844580 -0.526234 O 25.120342 7.601532 11.395913 -0.468332 O 23.651693 7.439267 9.764763 -0.508783 O 21.116267 0.615133 12.665160 -0.498834 O 20.249604 0.077599 10.698984 -0.493405 O 7.025306 0.973450 7.210029 -0.539428 O 5.111222 0.207962 7.980114 -0.562715 O 20.404515 14.276332 10.642931 -0.507771 O 11.064898 0.658256 9.011638 -0.526246 O 13.016097 4.209595 6.771089 -0.468327 O 11.547451 2.578443 6.933356 -0.508801 O 25.151009 5.478834 13.757480 -0.498843 O 24.284348 3.512656 14.295016 -0.493403 O 11.060058 0.023698 13.399170 -0.539451 O 9.145971 0.793783 14.164656 -0.562721 O 20.404526 7.282604 10.916011 -0.507785 O 19.134388 6.528038 12.547304 -0.526227 O 13.016099 2.976717 0.415225 -0.468342 O 11.547447 4.607869 0.252958 -0.508766 O 17.081515 1.707460 7.801462 -0.498855 O 16.214848 3.673638 7.263926 -0.493404 O 19.129545 7.162596 8.159772 -0.539426 O 17.215461 6.392511 7.394286 -0.562709 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 Eu 14.710522 8.925266 0.459780 1.315259 205.712157 0.56966167E+04 0.22990572E+06 24.121821 21.549153 0.721460 1.907222 0.998745 94.113211 253.345778 0.496476 0.305685 -1.274240 -0.018510 -0.056721 -0.115020 0.129574 0.064712 -0.023671 0.060823 -0.250639 0.343469 -0.202828 0.045478 0.157350 25.954668 33.939264 -2.725382 2.410582 23.741695 3.340698 20.183044 0.016168 2 Eu 13.413745 14.031141 5.556458 1.265050 231.564361 0.63090467E+04 0.26154529E+06 26.198731 22.688504 0.639325 1.861469 0.999635 97.269157 266.504615 0.482885 0.305970 -1.272290 -0.000152 0.099066 0.001029 0.099072 -0.045436 0.040044 -0.049854 -0.138709 -0.243920 -0.105760 -0.033911 0.139670 29.722729 27.268909 -3.418834 -0.641357 25.070181 9.148606 36.829096 0.032536 3 Eu 22.779855 12.633688 6.726534 1.315281 205.687712 0.56957644E+04 0.22986180E+06 24.119442 21.547154 0.721737 1.907325 0.998746 94.109943 253.328430 0.496515 0.305674 -1.274256 -0.018562 0.056660 0.115027 0.129561 -0.064898 0.023489 0.060830 -0.250749 0.343494 -0.202929 0.045520 0.157409 25.951991 33.935988 2.724385 -2.410201 23.739132 3.340318 20.180855 0.016167 4 Eu 5.344256 7.527813 1.629856 1.265020 231.573010 0.63093096E+04 0.26155894E+06 26.199367 22.688958 0.639353 1.861467 0.999635 97.270817 266.510653 0.482881 0.305970 -1.272291 -0.000169 -0.099078 -0.001035 0.099084 0.045269 -0.040234 -0.049823 -0.138725 -0.243935 -0.105912 -0.033688 0.139600 29.723560 27.269530 3.418598 0.640708 25.070632 9.149253 36.830518 0.032545 5 Eu 18.745183 13.912859 1.739088 1.315284 205.688529 0.56958039E+04 0.22986396E+06 24.119561 21.547256 0.721750 1.907324 0.998744 94.110042 253.329599 0.496512 0.305675 -1.274254 -0.018556 0.115008 -0.056676 0.129550 0.023525 0.064760 -0.060698 -0.297021 0.204154 -0.202786 0.045548 0.157238 25.952099 33.935589 -2.410254 -2.724410 20.180590 -3.340267 23.740117 0.016169 6 Eu 17.448504 8.816170 6.844820 1.265034 231.584359 0.63096622E+04 0.26157751E+06 26.200469 22.689814 0.639397 1.861486 0.999635 97.270287 266.512205 0.482864 0.305976 -1.272283 -0.000167 -0.001034 0.099068 0.099073 -0.040176 -0.045386 0.049885 0.052561 0.330114 -0.105867 -0.033834 0.139701 29.724914 27.270782 0.640895 -3.418882 36.832240 -9.149557 25.071718 0.032538 7 Eu 10.675694 7.646095 5.447226 1.315273 205.701040 0.56962493E+04 0.22988676E+06 24.120734 21.548280 0.721684 1.907299 0.998744 94.111413 253.337106 0.496494 0.305680 -1.274247 -0.018540 -0.115013 0.056676 0.129552 -0.023658 -0.064940 -0.060700 -0.297095 0.204272 -0.202954 0.045691 0.157264 25.953407 33.937271 2.410529 2.724364 20.181504 -3.340450 23.741444 0.016178 8 Eu 9.378997 12.742784 0.341494 1.265052 231.561625 0.63089255E+04 0.26153848E+06 26.198305 22.688095 0.639442 1.861503 0.999635 97.268618 266.500455 0.482896 0.305965 -1.272298 -0.000170 0.001037 -0.099073 0.099079 0.040053 0.045271 0.049912 0.052593 0.330047 -0.105796 -0.033817 0.139613 29.722295 27.268604 -0.641605 3.418511 36.828837 -9.148540 25.069444 0.032549 9 Eu 17.567455 5.447358 13.912848 1.315256 205.712658 0.56966337E+04 0.22990659E+06 24.121864 21.549189 0.721460 1.907221 0.998745 94.113304 253.346171 0.496476 0.305685 -1.274239 0.018509 0.056723 0.115021 0.129575 0.064713 -0.023671 0.060823 -0.250640 0.343473 -0.202830 0.045478 0.157352 25.954717 33.939332 -2.725392 2.410595 23.741741 3.340704 20.183078 0.016168 10 Eu 18.864232 0.341483 8.816170 1.265048 231.565187 0.63090749E+04 0.26154676E+06 26.198789 22.688553 0.639339 1.861472 0.999635 97.269350 266.505318 0.482884 0.305970 -1.272290 0.000164 -0.099078 -0.001025 0.099083 -0.045435 0.040044 -0.049852 -0.138714 -0.243926 -0.105762 -0.033911 0.139672 29.722797 27.268967 -3.418836 -0.641371 25.070247 9.148636 36.829177 0.032541 11 Eu 9.498122 1.738936 7.646094 1.315277 205.687639 0.56957624E+04 0.22986170E+06 24.119437 21.547150 0.721737 1.907325 0.998746 94.109931 253.328388 0.496515 0.305674 -1.274256 0.018560 -0.056661 -0.115028 0.129562 -0.064897 0.023490 0.060829 -0.250748 0.343493 -0.202928 0.045520 0.157408 25.951987 33.935985 2.724388 -2.410206 23.739123 3.340312 20.180851 0.016165 12 Eu 26.933721 6.844811 12.742772 1.265020 231.572441 0.63092909E+04 0.26155798E+06 26.199333 22.688933 0.639336 1.861463 0.999635 97.270649 266.510118 0.482881 0.305970 -1.272290 0.000171 0.099082 0.001031 0.099088 0.045270 -0.040233 -0.049825 -0.138724 -0.243931 -0.105911 -0.033690 0.139601 29.723517 27.269507 3.418588 0.640721 25.070592 9.149225 36.830451 0.032547 13 Eu 13.532794 0.459765 12.633540 1.315284 205.688739 0.56958103E+04 0.22986429E+06 24.119581 21.547272 0.721746 1.907323 0.998744 94.110061 253.329716 0.496512 0.305675 -1.274254 0.018555 -0.115010 0.056677 0.129552 0.023524 0.064760 -0.060698 -0.297025 0.204156 -0.202787 0.045549 0.157239 25.952120 33.935628 -2.410252 -2.724417 20.180605 -3.340265 23.740129 0.016174 14 Eu 14.829473 5.556454 7.527808 1.265037 231.584058 0.63096531E+04 0.26157704E+06 26.200445 22.689798 0.639391 1.861485 0.999635 97.270229 266.511994 0.482864 0.305976 -1.272283 0.000155 0.001049 -0.099067 0.099073 -0.040173 -0.045384 0.049882 0.052556 0.330108 -0.105862 -0.033834 0.139696 29.724881 27.270762 0.640903 -3.418879 36.832181 -9.149533 25.071699 0.032542 15 Eu 21.602283 6.726529 8.925402 1.315266 205.701849 0.56962780E+04 0.22988822E+06 24.120805 21.548340 0.721684 1.907298 0.998744 94.111569 253.337768 0.496493 0.305681 -1.274247 0.018545 0.115017 -0.056676 0.129557 -0.023658 -0.064941 -0.060701 -0.297096 0.204273 -0.202956 0.045691 0.157265 25.953485 33.937385 2.410549 2.724378 20.181563 -3.340458 23.741509 0.016172 16 Eu 22.898980 1.629840 14.031134 1.265051 231.561309 0.63089151E+04 0.26153793E+06 26.198280 22.688074 0.639443 1.861503 0.999635 97.268559 266.500210 0.482897 0.305965 -1.272298 0.000165 -0.001047 0.099073 0.099079 0.040054 0.045271 0.049913 0.052596 0.330043 -0.105797 -0.033815 0.139612 29.722265 27.268586 -0.641601 3.418506 36.828797 -9.148519 25.069414 0.032550 17 H 13.062889 10.734922 3.585971 0.070176 1.024156 0.73057917E+01 0.71366716E+02 1.774770 1.651495 -1.279460 2.252023 0.993555 4.036309 11.943337 0.447877 1.399970 -0.681016 -0.036413 -0.025729 0.020250 0.048969 0.006547 -0.012164 -0.000214 -0.006558 -0.012897 -0.015835 0.002681 0.013154 1.831550 2.142828 0.490602 -0.331763 1.714684 -0.237189 1.637137 0.001557 18 H 14.912422 8.652325 4.053081 0.076584 1.067420 0.73503479E+01 0.71580045E+02 1.799915 1.638485 -1.192976 2.301791 0.994468 3.854009 11.215901 0.459212 1.369646 -0.687922 -0.046603 0.004691 0.016344 0.049608 -0.003879 -0.000752 -0.000381 0.027122 0.002167 -0.014481 0.000701 0.013780 1.892178 2.570962 -0.284269 -0.448149 1.472871 0.075990 1.632702 0.000550 19 H 21.132389 10.824032 3.600343 0.070181 1.024136 0.73056303E+01 0.71364892E+02 1.774764 1.651491 -1.279426 2.252040 0.993555 4.036282 11.943316 0.447871 1.399993 -0.681011 -0.036413 0.025728 -0.020250 0.048968 -0.006557 0.012153 -0.000214 -0.006558 -0.012896 -0.015827 0.002673 0.013155 1.831543 2.142820 -0.490598 0.331761 1.714678 -0.237188 1.637131 0.001556 20 H 22.981915 12.906629 3.133233 0.076576 1.067480 0.73508467E+01 0.71586327E+02 1.799999 1.638553 -1.193093 2.301731 0.994466 3.854177 11.216609 0.459197 1.369666 -0.687917 -0.046604 -0.004691 -0.016346 0.049610 0.003869 0.000742 -0.000381 0.027126 0.002165 -0.014480 0.000701 0.013779 1.892272 2.571109 0.284293 0.448181 1.472931 0.075996 1.632775 0.000549 21 H 17.097639 10.786663 3.548602 0.070178 1.024167 0.73059037E+01 0.71368214E+02 1.774794 1.651516 -1.279543 2.251987 0.993554 4.036375 11.943637 0.447870 1.399983 -0.681013 -0.036415 -0.020250 -0.025728 0.048970 0.012152 0.006546 0.000221 0.003170 0.016286 -0.015822 0.002672 0.013150 1.831576 2.142862 0.331775 0.490611 1.637161 0.237196 1.714705 0.001556 22 H 18.947169 10.319555 1.466008 0.076575 1.067476 0.73507896E+01 0.71585503E+02 1.799982 1.638537 -1.193043 2.301754 0.994467 3.854138 11.216408 0.459204 1.369651 -0.687920 -0.046604 -0.016345 0.004691 0.049609 0.000741 -0.003880 0.000386 0.012480 -0.041767 -0.014482 0.000701 0.013780 1.892255 2.571087 0.448181 -0.284292 1.632760 -0.075996 1.472917 0.000550 23 H 9.028139 10.772291 3.637712 0.070182 1.024126 0.73055276E+01 0.71363516E+02 1.774741 1.651470 -1.279445 2.252035 0.993555 4.036236 11.943082 0.447879 1.399977 -0.681014 -0.036414 0.020251 0.025728 0.048969 -0.012164 -0.006558 0.000221 0.003169 0.016284 -0.015836 0.002670 0.013166 1.831520 2.142794 -0.331757 -0.490589 1.637112 0.237184 1.714655 0.001556 24 H 10.877668 11.239399 5.720306 0.076577 1.067478 0.73508174E+01 0.71586046E+02 1.800007 1.638556 -1.193081 2.301738 0.994466 3.854176 11.216645 0.459193 1.369678 -0.687915 -0.046603 0.016347 -0.004690 0.049609 -0.000750 0.003868 0.000387 0.012481 -0.041763 -0.014477 0.000699 0.013778 1.892283 2.571135 -0.448189 0.284299 1.632779 -0.075997 1.472936 0.000550 25 H 19.215088 3.637702 10.786657 0.070177 1.024155 0.73057865E+01 0.71366657E+02 1.774769 1.651495 -1.279461 2.252022 0.993555 4.036308 11.943336 0.447877 1.399970 -0.681015 0.036413 0.025729 -0.020250 0.048969 0.006547 -0.012164 -0.000214 -0.006558 -0.012897 -0.015835 0.002681 0.013154 1.831549 2.142827 0.490602 -0.331763 1.714684 -0.237189 1.637137 0.001556 26 H 17.365555 5.720299 10.319547 0.076583 1.067423 0.73503678E+01 0.71580289E+02 1.799918 1.638487 -1.192978 2.301790 0.994468 3.854015 11.215923 0.459212 1.369646 -0.687922 0.046603 -0.004691 -0.016344 0.049608 -0.003879 -0.000752 -0.000381 0.027122 0.002167 -0.014482 0.000701 0.013780 1.892182 2.570967 -0.284270 -0.448150 1.472873 0.075990 1.632705 0.000550 27 H 11.145588 3.548592 10.772285 0.070180 1.024135 0.73056268E+01 0.71364838E+02 1.774763 1.651490 -1.279421 2.252043 0.993555 4.036279 11.943300 0.447872 1.399992 -0.681012 0.036413 -0.025728 0.020250 0.048968 -0.006557 0.012153 -0.000214 -0.006558 -0.012896 -0.015827 0.002673 0.013155 1.831542 2.142818 -0.490597 0.331761 1.714677 -0.237187 1.637130 0.001556 28 H 9.296062 1.465995 11.239395 0.076577 1.067481 0.73508569E+01 0.71586458E+02 1.800000 1.638554 -1.193097 2.301729 0.994466 3.854181 11.216627 0.459196 1.369667 -0.687917 0.046604 0.004691 0.016346 0.049609 0.003869 0.000742 -0.000381 0.027126 0.002165 -0.014480 0.000701 0.013779 1.892273 2.571112 0.284294 0.448182 1.472932 0.075996 1.632777 0.000550 29 H 15.180338 3.585961 10.824026 0.070177 1.024167 0.73059057E+01 0.71368238E+02 1.774794 1.651516 -1.279543 2.251987 0.993554 4.036376 11.943640 0.447870 1.399983 -0.681013 0.036415 0.020250 0.025728 0.048970 0.012152 0.006545 0.000221 0.003170 0.016286 -0.015822 0.002672 0.013150 1.831576 2.142862 0.331775 0.490611 1.637161 0.237196 1.714705 0.001556 30 H 13.330808 4.053069 12.906620 0.076577 1.067474 0.73507780E+01 0.71585373E+02 1.799982 1.638536 -1.193048 2.301752 0.994467 3.854137 11.216410 0.459203 1.369652 -0.687920 0.046604 0.016345 -0.004691 0.049609 0.000741 -0.003880 0.000386 0.012479 -0.041767 -0.014482 0.000702 0.013780 1.892254 2.571086 0.448181 -0.284291 1.632760 -0.075996 1.472917 0.000550 31 H 23.249838 3.600333 10.734916 0.070182 1.024124 0.73055125E+01 0.71363323E+02 1.774739 1.651468 -1.279441 2.252037 0.993555 4.036230 11.943056 0.447879 1.399976 -0.681015 0.036414 -0.020250 -0.025728 0.048969 -0.012164 -0.006558 0.000221 0.003169 0.016283 -0.015836 0.002670 0.013166 1.831518 2.142791 -0.331757 -0.490588 1.637110 0.237183 1.714652 0.001556 32 H 21.400309 3.133225 8.652322 0.076577 1.067482 0.73508510E+01 0.71586452E+02 1.800011 1.638559 -1.193085 2.301735 0.994466 3.854185 11.216676 0.459193 1.369677 -0.687915 0.046603 -0.016347 0.004690 0.049609 -0.000750 0.003868 0.000387 0.012481 -0.041763 -0.014478 0.000699 0.013778 1.892287 2.571141 -0.448190 0.284300 1.632783 -0.075997 1.472938 0.000550 33 C 13.731043 11.258086 3.206533 0.218561 22.489434 0.30730239E+03 0.67304788E+04 7.285485 6.095315 -0.121287 1.986667 0.998640 25.990704 75.958081 0.616834 0.453375 -1.025405 0.021982 0.037463 -0.030594 0.053129 -0.027713 0.026537 -0.043413 0.039552 -0.054064 -0.057966 -0.009378 0.067344 7.805554 8.709496 2.511936 -2.508361 7.574771 0.215085 7.132396 0.122836 34 C 15.123836 12.852013 2.909020 0.028173 32.489913 0.43327697E+03 0.10192913E+05 8.968716 7.059992 -0.076437 1.980622 0.999351 27.686526 80.010027 0.603531 0.431394 -1.053267 -0.055210 -0.036813 0.017789 0.068701 -0.022100 0.016347 -0.036000 0.046758 -0.005884 -0.050523 -0.000944 0.051466 9.813174 8.882858 3.079122 -1.489509 12.340776 2.539533 8.215887 0.108055 35 C 15.256177 11.917792 1.897187 0.026729 32.642964 0.42198238E+03 0.98442606E+04 8.937842 6.902090 0.069518 2.024529 0.999676 27.452765 78.542532 0.620182 0.423349 -1.060129 -0.065079 -0.026403 0.029761 0.076277 -0.013029 0.036129 -0.035361 0.039196 -0.024224 -0.051009 -0.009238 0.060247 10.085154 10.671694 0.818742 -5.071893 7.821583 1.740771 11.762185 0.114703 36 C 15.730660 14.149862 3.220906 0.581554 23.707385 0.26536813E+03 0.55803588E+04 7.608637 5.830650 -0.179466 1.999045 0.999259 22.618128 63.929926 0.606284 0.480415 -1.014712 0.020656 0.072377 0.011113 0.076083 -0.038155 0.062936 -0.049292 0.025503 0.060077 -0.055898 -0.049293 0.105191 8.411464 8.777648 1.868676 -2.817562 8.767957 1.090123 7.688787 -0.008382 37 C 16.179328 11.808562 0.756000 0.580187 22.515031 0.25452591E+03 0.53009926E+04 7.362856 5.708941 0.037811 2.075037 0.999634 22.407295 63.191235 0.612450 0.480187 -1.014036 0.045659 0.001441 -0.070261 0.083806 -0.059151 0.039328 -0.055362 -0.021953 -0.033243 -0.057506 -0.047685 0.105192 8.118408 9.280958 2.067969 -2.172928 6.766292 1.122336 8.307976 -0.006203 38 C 15.753264 8.435299 3.721073 0.234543 23.380063 0.29565479E+03 0.63920843E+04 7.424357 5.942925 -0.000126 2.032759 0.999139 25.266262 72.581147 0.632414 0.447968 -1.031871 0.033304 -0.033349 -0.017893 0.050413 0.030202 -0.013841 0.007918 -0.090390 -0.161731 -0.061157 -0.020251 0.081408 8.228678 11.641661 -1.858533 -1.534586 4.634691 0.366395 8.409681 0.109226 39 C 17.355867 8.012745 2.344176 0.031819 36.496737 0.41766958E+03 0.97035905E+04 9.624363 6.859574 0.112234 2.041124 0.999656 27.185690 77.226017 0.624042 0.422467 -1.062328 -0.068104 -0.013645 0.026266 0.074258 0.007178 -0.007782 -0.003972 -0.035083 -0.154155 -0.052482 0.007530 0.044952 11.599139 10.719309 -1.804125 -3.240431 5.719849 2.392052 18.358259 0.099116 40 C 17.822285 7.896325 3.639149 0.037174 33.094863 0.42251471E+03 0.98362439E+04 8.964397 6.886233 -0.013645 1.994919 0.999473 27.320883 77.476785 0.625123 0.420875 -1.064224 -0.073979 -0.011964 0.021811 0.078050 0.011338 -0.021362 0.008188 -0.066591 -0.104437 -0.050407 -0.002433 0.052841 10.114859 13.664286 -1.962492 2.333506 5.174240 -0.212165 11.506050 0.120082 41 C 17.917505 7.857522 1.007521 0.563811 24.370094 0.26483000E+03 0.55781889E+04 7.787403 5.796859 -0.108671 2.014667 0.999433 23.067453 65.713017 0.611126 0.475828 -1.014966 0.023270 -0.020758 -0.060035 0.067651 0.053696 0.003281 -0.008681 -0.093183 -0.184060 -0.063493 -0.038537 0.102030 9.086132 9.486378 -1.811117 -2.213967 5.607416 2.263651 12.164601 -0.005859 42 C 19.163436 7.640491 4.228427 0.580442 22.185594 0.24842377E+03 0.51310593E+04 7.199126 5.588228 -0.046457 2.046462 0.999300 22.191394 61.866609 0.629080 0.471396 -1.021024 0.065666 -0.025136 0.031125 0.076894 0.047552 -0.009117 -0.026456 -0.132494 -0.159493 -0.057986 -0.054858 0.112844 7.917224 10.044539 -1.385632 -0.701464 4.364638 0.294871 9.342494 -0.006447 43 C 21.800544 10.300868 3.979781 0.218566 22.489464 0.30730383E+03 0.67305223E+04 7.285496 6.095326 -0.121256 1.986680 0.998640 25.990815 75.958621 0.616834 0.453375 -1.025404 0.021984 -0.037472 0.030593 0.053136 0.027651 -0.026595 -0.043402 0.039539 -0.054077 -0.057955 -0.009376 0.067332 7.805567 8.709519 -2.511935 2.508366 7.574775 0.215082 7.132407 0.122844 44 C 23.193343 8.706941 4.277294 0.028168 32.490752 0.43329116E+03 0.10193358E+05 8.968923 7.060146 -0.076461 1.980611 0.999351 27.687164 80.013015 0.603517 0.431399 -1.053261 -0.055213 0.036813 -0.017790 0.068703 0.022044 -0.016402 -0.035997 0.046757 -0.005889 -0.050501 -0.000968 0.051469 9.813404 8.883147 -3.079189 1.489561 12.340973 2.539591 8.216092 0.108069 45 C 23.325681 9.641162 5.289127 0.026733 32.644086 0.42199719E+03 0.98447196E+04 8.938124 6.902263 0.069418 2.024494 0.999676 27.453373 78.545429 0.620166 0.423355 -1.060122 -0.065081 0.026408 -0.029759 0.076279 0.012974 -0.036177 -0.035355 0.039197 -0.024222 -0.051038 -0.009215 0.060253 10.085506 10.672123 -0.818775 5.072122 7.821780 1.740830 11.762615 0.114720 46 C 7.661171 7.409092 3.965408 0.581560 23.707795 0.26537469E+03 0.55805137E+04 7.608654 5.830681 -0.179398 1.999061 0.999259 22.618164 63.929465 0.606291 0.480408 -1.014719 0.020658 -0.072374 -0.011113 0.076080 0.038127 -0.062968 -0.049292 0.025506 0.060070 -0.055922 -0.049281 0.105202 8.411472 8.777687 -1.868703 2.817529 8.767972 1.090132 7.688756 -0.008378 47 C 24.248832 9.750392 6.430314 0.580195 22.515366 0.25452986E+03 0.53010897E+04 7.362881 5.708947 0.037839 2.075039 0.999634 22.407504 63.191697 0.612456 0.480180 -1.014041 0.045662 -0.001449 0.070263 0.083809 0.059114 -0.039372 -0.055361 -0.021970 -0.033271 -0.057456 -0.047735 0.105191 8.118453 9.281077 -2.067958 2.172965 6.766245 1.122331 8.308037 -0.006200 48 C 23.822756 13.123655 3.465241 0.234551 23.379941 0.29565187E+03 0.63920084E+04 7.424374 5.942919 -0.000080 2.032769 0.999139 25.266077 72.580656 0.632411 0.447971 -1.031868 0.033299 0.033343 0.017881 0.050402 -0.030267 0.013785 0.007919 -0.090379 -0.161709 -0.061118 -0.020318 0.081436 8.228715 11.641807 1.858583 1.534654 4.634705 0.366424 8.409632 0.109241 49 C 25.425358 13.546209 4.842138 0.031813 36.497606 0.41767830E+03 0.97038585E+04 9.624596 6.859709 0.112113 2.041083 0.999656 27.185914 77.227297 0.624026 0.422475 -1.062322 -0.068103 0.013645 -0.026266 0.074256 -0.007215 0.007732 -0.003975 -0.035098 -0.154138 -0.052464 0.007493 0.044971 11.599450 10.719600 1.804194 3.240687 5.720002 2.392206 18.358747 0.099127 50 C 9.752775 13.662629 3.547165 0.037176 33.094293 0.42250888E+03 0.98360587E+04 8.964241 6.886153 -0.013648 1.994920 0.999473 27.320686 77.475631 0.625132 0.420871 -1.064228 -0.073961 0.011957 -0.021809 0.078031 -0.011394 0.021305 0.008194 -0.066592 -0.104455 -0.050367 -0.002495 0.052862 10.114652 13.663958 1.962418 -2.333369 5.174167 -0.212119 11.505831 0.120100 51 C 25.986995 13.701432 6.178793 0.563802 24.370102 0.26482979E+03 0.55781848E+04 7.787407 5.796858 -0.108700 2.014655 0.999433 23.067471 65.713125 0.611125 0.475828 -1.014966 0.023273 0.020755 0.060021 0.067638 -0.053729 -0.003324 -0.008675 -0.093192 -0.184058 -0.063512 -0.038544 0.102056 9.086141 9.486304 1.811076 2.213963 5.607429 2.263680 12.164689 -0.005861 52 C 11.093926 13.918463 2.957887 0.580424 22.185697 0.24842647E+03 0.51311102E+04 7.199056 5.588200 -0.046384 2.046483 0.999300 22.191333 61.865673 0.629094 0.471387 -1.021033 0.065667 0.025144 -0.031129 0.076899 -0.047590 0.009085 -0.026454 -0.132480 -0.159479 -0.057965 -0.054889 0.112854 7.917126 10.044373 1.385605 0.701438 4.364601 0.294882 9.342404 -0.006451 53 C 17.765793 11.166100 4.071766 0.218556 22.489657 0.30730483E+03 0.67305331E+04 7.285459 6.095275 -0.121237 1.986675 0.998640 25.990803 75.957913 0.616847 0.453366 -1.025412 0.021981 0.030594 0.037467 0.053131 -0.026601 -0.027716 0.043451 0.046815 -0.032276 -0.058005 -0.009403 0.067409 7.805539 8.709477 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-1.143700 0.030336 -0.051732 -0.002892 0.060041 -0.032906 -0.009255 -0.018081 -0.021593 0.077601 -0.051846 0.016034 0.035812 8.286037 11.042373 -3.958836 0.824150 8.613843 -0.769434 5.201896 0.176246 207 O 19.129545 7.162596 8.159772 -0.539426 35.564258 0.56445549E+03 0.13722208E+05 8.593107 7.387190 0.203883 2.121220 0.995469 27.511435 72.494471 0.694947 0.362543 -1.137290 -0.017669 -0.004026 -0.015487 0.023838 0.055314 -0.018118 0.023497 -0.000120 0.059679 -0.074450 0.028293 0.046157 9.337095 8.993358 1.845665 1.454129 11.587932 -1.569405 7.429995 0.077684 208 O 17.215461 6.392511 7.394286 -0.562709 41.888257 0.63041042E+03 0.15782835E+05 9.660573 7.852041 -0.078829 2.015778 0.995232 28.475943 76.588777 0.667070 0.366752 -1.132007 0.033933 -0.000625 0.001874 0.033991 -0.018589 0.017458 0.005567 0.084447 0.063675 -0.057818 0.011738 0.046080 10.981792 14.816828 -2.341927 1.894208 9.886053 -3.205453 8.242494 0.126123 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 15.764094 The total net atomic charge of the unit cell is -0.000005 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= 97378 The rms potential error without charges in kcal/mol is= 7.73577 The rms potential error with partial charges in kcal/mol is= 1.73473 The RRMSE value at monopole order= 0.22425 The rms potential error with partial charges and cloud penetration in kcal/mol is= 1.72011 The RRMSE value at monopole order with cloud penetration is= 0.22236 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 1.50561 The RRMSE value at dipole order= 0.19463 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 1.48755 The RRMSE value at dipole order with cloud penetration= 0.19230 ****************************************************** 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.