208 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 16.157000 0.000000 0.000000 }, { 8.078489 14.353580 0.000000 }, { 8.078489 0.000020 14.353580 }] Gd 10.677586 7.639988 5.442016 1.982462 Gd 5.344729 7.517116 1.629275 1.956443 Gd 18.756084 13.890392 1.734774 1.982476 Gd 13.423221 14.013264 5.547515 1.956477 Gd 14.716839 8.911564 0.463190 1.982448 Gd 9.383976 12.724306 0.340323 1.956472 Gd 22.795331 12.618816 6.713600 1.982484 Gd 17.462474 8.806074 6.836467 1.956443 Gd 21.636392 6.713612 8.911564 1.982462 Gd 26.969249 6.836484 12.724305 1.956443 Gd 13.557894 0.463208 12.618806 1.982476 Gd 18.890757 0.340336 8.806065 1.956476 Gd 17.597139 5.442036 13.890390 1.982448 Gd 22.930002 1.629294 14.013257 1.956472 Gd 9.518647 1.734784 7.639980 1.982485 Gd 14.851504 5.547526 7.517113 1.956443 H 21.130114 10.795333 3.598443 0.073449 H 10.878495 11.234555 5.737126 0.079160 H 13.051614 10.735047 3.578347 0.073460 H 18.956999 10.295825 1.439664 0.079160 H 9.012364 10.755143 3.618538 0.073452 H 14.917748 8.616460 4.057757 0.079163 H 17.090864 10.775237 3.558252 0.073441 H 22.996246 12.913920 3.119033 0.079163 H 11.183864 3.558267 10.755137 0.073449 H 21.435483 3.119045 8.616454 0.079160 H 19.262364 3.618553 10.775233 0.073460 H 13.356979 4.057775 12.913916 0.079160 H 23.301614 3.598457 10.735042 0.073452 H 17.396230 5.737140 10.295823 0.079163 H 15.223114 3.578363 10.795328 0.073441 H 9.317732 1.439680 11.234547 0.079163 C 21.808708 10.281475 3.971636 0.210058 C 23.219215 8.691099 4.267319 -0.009765 C 23.366242 9.624083 5.289294 -0.039208 C 7.671335 7.387793 3.965894 0.664203 C 24.269417 9.740348 6.444757 0.654012 C 11.721891 10.901552 5.943817 0.228905 C 13.323050 9.510691 6.352895 -0.000368 C 13.793218 10.822608 6.479206 0.009886 C 13.898240 8.175808 6.507913 0.624335 C 15.139095 11.403929 6.736135 0.648491 C 13.730208 11.248905 3.205154 0.210018 C 15.140713 12.839281 2.909471 -0.009768 C 15.287743 11.906297 1.887496 -0.039207 C 15.749830 14.142587 3.210896 0.664213 C 16.190920 11.790032 0.732033 0.654005 C 19.800394 10.628828 1.232973 0.228898 C 21.401552 12.019689 0.823895 -0.000376 C 21.871722 10.707772 0.697584 0.009880 C 21.976741 13.354572 0.668877 0.624342 C 7.060601 10.126451 0.440655 0.648501 C 9.690958 10.381949 3.104679 0.210034 C 11.101466 10.086263 1.514303 -0.009764 C 11.248495 9.064289 2.447285 -0.039184 C 11.710585 10.387686 0.210998 0.664206 C 12.151672 7.908826 2.563549 0.653942 C 15.761144 8.409768 3.724754 0.228897 C 17.362304 8.000689 2.333892 -0.000349 C 17.832472 7.874379 3.645809 0.009822 C 17.937495 7.845668 0.999009 0.624312 C 19.178350 7.617451 4.227129 0.648515 C 17.769457 11.148431 4.072111 0.210078 C 19.179962 11.444117 5.662487 -0.009764 C 19.326990 12.466091 4.729505 -0.039189 C 19.789080 11.142694 6.965792 0.664204 C 20.230166 13.621554 4.613241 0.653943 C 23.839641 13.120612 3.452036 0.228899 C 25.440798 13.529691 4.842898 -0.000369 C 9.753968 13.656001 3.530981 0.009898 C 26.015986 13.684712 6.177781 0.624316 C 11.099846 13.912929 2.949661 0.648495 C 10.505270 4.072125 10.381944 0.210058 C 9.094763 5.662501 10.086261 -0.009765 C 8.947736 4.729517 9.064286 -0.039208 C 24.642643 6.965807 10.387686 0.664203 C 8.044561 4.613252 7.908823 0.654012 C 20.592087 3.452048 8.409763 0.228905 C 18.990928 4.842909 8.000685 -0.000368 C 18.520760 3.530992 7.874374 0.009886 C 18.415738 6.177792 7.845667 0.624335 C 17.174883 2.949671 7.617445 0.648491 C 18.583770 3.104695 11.148426 0.210018 C 17.173265 1.514319 11.444109 -0.009768 C 17.026235 2.447303 12.466084 -0.039207 C 16.564148 0.211013 11.142684 0.664213 C 16.123058 2.563568 13.621547 0.654005 C 12.513584 3.724772 13.120607 0.228898 C 10.912426 2.333911 13.529685 -0.000376 C 10.442256 3.645828 13.655996 0.009880 C 10.337237 0.999028 13.684703 0.624342 C 25.253377 4.227149 13.912925 0.648501 C 22.623020 3.971651 11.248901 0.210034 C 21.212512 4.267337 12.839277 -0.009764 C 21.065483 5.289311 11.906295 -0.039184 C 20.603393 3.965914 14.142582 0.664206 C 20.162306 6.444774 11.790031 0.653942 C 16.552834 5.943832 10.628826 0.228897 C 14.951674 6.352911 12.019688 -0.000349 C 14.481506 6.479221 10.707771 0.009822 C 14.376483 6.507932 13.354571 0.624312 C 13.135628 6.736149 10.126451 0.648515 C 14.544521 3.205169 10.281469 0.210078 C 13.134016 2.909483 8.691093 -0.009764 C 12.986988 1.887509 9.624075 -0.039189 C 12.524898 3.210906 7.387788 0.664204 C 12.083812 0.732046 9.740339 0.653943 C 8.474337 1.232988 10.901544 0.228900 C 6.873180 0.823909 9.510682 -0.000369 C 22.560010 0.697599 10.822599 0.009898 C 6.297992 0.668888 8.175799 0.624316 C 21.214132 0.440671 11.403919 0.648495 N 22.456602 10.644622 5.095521 -0.461063 N 22.212634 9.127446 3.431941 -0.422766 N 12.762401 11.683823 6.203617 -0.441426 N 11.996561 9.592506 6.004103 -0.477063 N 14.378104 10.885758 2.081269 -0.461026 N 14.134131 12.402934 3.744849 -0.422756 N 20.840906 9.846557 0.973173 -0.441412 N 20.075062 11.937874 1.172687 -0.477051 N 10.338855 9.258064 3.467825 -0.461053 N 10.094884 10.921642 1.950652 -0.422775 N 16.801655 8.149969 4.507024 -0.441367 N 16.035814 8.349481 2.415708 -0.477065 N 18.417352 12.272316 3.708965 -0.461084 N 18.173381 10.608738 5.226138 -0.422777 N 24.880152 13.380411 2.669766 -0.441427 N 24.114309 13.180899 4.761082 -0.477057 N 9.857376 3.708978 9.258059 -0.461063 N 10.101344 5.226154 10.921639 -0.422766 N 19.551577 2.669777 8.149963 -0.441426 N 20.317417 4.761094 8.349477 -0.477063 N 17.935874 3.467842 12.272311 -0.461026 N 18.179847 1.950666 10.608731 -0.422756 N 11.473072 4.507043 13.380407 -0.441412 N 12.238916 2.415726 13.180893 -0.477051 N 21.975123 5.095536 10.885755 -0.461053 N 22.219094 3.431958 12.402928 -0.422775 N 15.512323 6.203631 9.846556 -0.441367 N 16.278164 6.004119 11.937872 -0.477065 N 13.896626 2.081284 10.644615 -0.461084 N 14.140597 3.744862 9.127442 -0.422777 N 7.433826 0.973189 11.683814 -0.441427 N 8.199669 1.172701 9.592498 -0.477058 O 8.627829 6.919867 4.614676 -0.676948 O 7.165622 6.741881 2.981239 -0.644614 O 9.109305 9.012622 6.523702 -0.657926 O 23.972127 10.630272 7.294489 -0.640791 O 13.158251 7.194023 6.189264 -0.659921 O 15.079317 7.971988 6.970098 -0.719978 O 16.079433 10.679073 7.105022 -0.653565 O 15.219879 12.661302 6.563892 -0.626026 O 8.627836 0.256933 2.562114 -0.676956 O 7.165626 0.434919 4.195551 -0.644629 O 17.187807 12.517758 0.653088 -0.657931 O 23.972122 10.900128 14.235881 -0.640774 O 13.158260 -0.017223 0.987526 -0.659936 O 23.157818 13.558392 0.206692 -0.719980 O 8.000938 10.851307 0.071768 -0.653574 O 7.141387 8.869078 0.612898 -0.626021 O 20.745570 9.738924 14.096651 -0.676960 O 19.283360 11.372361 13.918667 -0.644623 O 13.148559 7.829880 1.835823 -0.657921 O 11.854383 7.059095 3.453471 -0.640727 O 17.197505 8.164316 0.017224 -0.659904 O 19.118572 7.383483 0.795188 -0.719968 O 20.118688 7.248563 3.502274 -0.653578 O 19.259134 7.789696 5.484503 -0.626021 O 20.745573 11.791476 7.433719 -0.676958 O 19.283366 10.158039 7.611703 -0.644610 O 21.227052 13.700500 5.340967 -0.657932 O 11.854388 0.117705 3.723319 -0.640724 O 25.275995 13.366064 7.159566 -0.659915 O 27.197062 14.146897 6.381602 -0.719979 O 12.040183 14.281817 3.674516 -0.653575 O 11.180632 13.740684 1.692287 -0.626017 O 23.686149 7.433733 9.738904 -0.676948 O 25.148356 7.611719 11.372341 -0.644614 O 23.204673 5.340978 7.829878 -0.657926 O 8.341851 3.723328 7.059091 -0.640791 O 19.155727 7.159577 8.164316 -0.659921 O 17.234661 6.381612 7.383482 -0.719978 O 16.234545 3.674527 7.248558 -0.653565 O 17.094099 1.692298 7.789688 -0.626026 O 23.686142 14.096667 11.791466 -0.676956 O 25.148352 13.918681 10.158029 -0.644629 O 15.126171 1.835842 13.700492 -0.657931 O 8.341856 3.453472 0.117699 -0.640774 O 11.077229 0.017243 13.366054 -0.659936 O 9.156160 0.795208 14.146888 -0.719980 O 24.313040 3.502293 14.281812 -0.653574 O 25.172591 5.484522 13.740682 -0.626021 O 11.568408 4.614676 0.256929 -0.676960 O 13.030618 2.981239 0.434913 -0.644623 O 19.165419 6.523720 12.517757 -0.657921 O 20.459595 7.294505 10.900109 -0.640727 O 7.037984 6.189264 -0.017224 -0.659904 O 13.195406 6.970117 13.558392 -0.719968 O 12.195290 7.105037 10.851306 -0.653578 O 13.054844 6.563904 8.869077 -0.626021 O 11.568405 2.562124 6.919861 -0.676958 O 13.030612 4.195561 6.741877 -0.644609 O 11.086926 0.653100 9.012613 -0.657932 O 20.459590 14.235895 10.630261 -0.640724 O 7.037983 0.987536 7.194014 -0.659915 O 5.116916 0.206703 7.971978 -0.719979 O 20.273795 0.071783 10.679064 -0.653574 O 21.133346 0.612916 12.661293 -0.626018 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 Gd 10.677586 7.639988 5.442016 1.982462 137.925264 0.33657911E+04 0.11805982E+06 17.894205 15.996241 2.090865 2.365195 0.998491 80.038236 195.225674 0.612507 0.285089 -1.308007 -0.017434 -0.127672 0.060700 0.142438 -0.040622 -0.065905 -0.066144 -0.263435 0.148152 -0.187384 0.037012 0.150372 19.238129 25.322243 1.743550 1.867295 14.820574 -2.013500 17.571571 0.000004 2 Gd 5.344729 7.517116 1.629275 1.956443 159.847204 0.38924169E+04 0.14162796E+06 19.904788 17.279931 1.800930 2.264081 0.997590 82.072045 204.090141 0.585168 0.287671 -1.304666 -0.005726 -0.106667 0.001365 0.106830 0.029064 -0.054169 -0.035911 -0.076657 -0.245881 -0.110538 0.006159 0.104379 22.507196 20.911715 2.471378 0.175030 18.689569 6.316349 27.920304 0.000001 3 Gd 18.756084 13.890392 1.734774 1.982476 137.916960 0.33655390E+04 0.11804861E+06 17.893330 15.995503 2.091066 2.365258 0.998491 80.037212 195.220349 0.612530 0.285084 -1.308015 -0.017437 0.127668 -0.060701 0.142435 0.040549 0.065821 -0.066142 -0.263422 0.148140 -0.187302 0.036936 0.150366 19.237140 25.320735 -1.743433 -1.867069 14.819937 -2.013387 17.570748 0.000004 4 Gd 13.423221 14.013264 5.547515 1.956477 159.835411 0.38920576E+04 0.14161132E+06 19.903632 17.278970 1.801213 2.264174 0.997590 82.070086 204.081321 0.585194 0.287665 -1.304675 -0.005724 0.106657 -0.001362 0.106820 -0.029155 0.054074 -0.035914 -0.076663 -0.245876 -0.110460 0.006036 0.104424 22.505846 20.910518 -2.471254 -0.175153 18.688509 6.315783 27.918513 0.000001 5 Gd 14.716839 8.911564 0.463190 1.982448 137.923766 0.33657464E+04 0.11805788E+06 17.894028 15.996094 2.090875 2.365194 0.998491 80.038622 195.226412 0.612512 0.285087 -1.308009 -0.017440 -0.060707 -0.127687 0.142455 0.065825 -0.040627 0.066183 -0.205789 0.321147 -0.187353 0.036933 0.150420 19.237917 25.321923 -1.867109 1.743600 17.571361 2.013379 14.820467 0.000004 6 Gd 9.383976 12.724306 0.340323 1.956472 159.842272 0.38922582E+04 0.14162049E+06 19.904255 17.279475 1.801092 2.264137 0.997591 82.070625 204.084179 0.585182 0.287667 -1.304673 -0.005714 -0.001375 -0.106668 0.106830 0.054056 0.029055 0.035963 0.084621 0.237890 -0.110463 0.006098 0.104366 22.506582 20.911285 -0.175271 2.471333 27.919480 -6.316057 18.688980 0.000001 7 Gd 22.795331 12.618816 6.713600 1.982484 137.912916 0.33654152E+04 0.11804311E+06 17.892908 15.995145 2.091068 2.365264 0.998492 80.036656 195.217650 0.612541 0.285081 -1.308018 -0.017432 0.060688 0.127668 0.142429 -0.065914 0.040542 0.066184 -0.205766 0.321047 -0.187350 0.036949 0.150401 19.236670 25.320108 1.866888 -1.743393 17.570297 2.013248 14.819607 0.000004 8 Gd 17.462474 8.806074 6.836467 1.956443 159.855002 0.38926288E+04 0.14163761E+06 19.905517 17.280470 1.800952 2.264087 0.997591 82.072230 204.092065 0.585155 0.287673 -1.304664 -0.005724 0.001364 0.106669 0.106832 -0.054157 -0.029152 0.035955 0.084610 0.237942 -0.110532 0.006069 0.104463 22.508132 20.912706 0.175116 -2.471459 27.921593 -6.316714 18.690096 0.000001 9 Gd 21.636392 6.713612 8.911564 1.982462 137.925279 0.33657916E+04 0.11805984E+06 17.894207 15.996243 2.090864 2.365194 0.998491 80.038237 195.225686 0.612507 0.285089 -1.308007 0.017434 0.127672 -0.060700 0.142438 -0.040621 -0.065905 -0.066144 -0.263435 0.148152 -0.187384 0.037012 0.150372 19.238131 25.322244 1.743549 1.867295 14.820577 -2.013502 17.571573 0.000004 10 Gd 26.969249 6.836484 12.724305 1.956443 159.847069 0.38924129E+04 0.14162777E+06 19.904774 17.279920 1.800934 2.264082 0.997590 82.072029 204.090053 0.585168 0.287671 -1.304667 0.005726 0.106667 -0.001365 0.106829 0.029064 -0.054169 -0.035911 -0.076657 -0.245880 -0.110538 0.006159 0.104379 22.507179 20.911699 2.471377 0.175029 18.689556 6.316344 27.920284 0.000001 11 Gd 13.557894 0.463208 12.618806 1.982476 137.916929 0.33655380E+04 0.11804856E+06 17.893327 15.995500 2.091068 2.365258 0.998491 80.037206 195.220325 0.612530 0.285084 -1.308015 0.017437 -0.127668 0.060701 0.142435 0.040549 0.065821 -0.066142 -0.263422 0.148140 -0.187302 0.036936 0.150366 19.237137 25.320732 -1.743434 -1.867068 14.819934 -2.013385 17.570745 0.000004 12 Gd 18.890757 0.340336 8.806065 1.956476 159.835378 0.38920567E+04 0.14161128E+06 19.903629 17.278967 1.801213 2.264174 0.997590 82.070084 204.081307 0.585194 0.287665 -1.304675 0.005724 -0.106657 0.001362 0.106820 -0.029155 0.054074 -0.035914 -0.076663 -0.245876 -0.110460 0.006036 0.104424 22.505842 20.910513 -2.471253 -0.175154 18.688506 6.315783 27.918508 0.000001 13 Gd 17.597139 5.442036 13.890390 1.982448 137.923609 0.33657416E+04 0.11805768E+06 17.894017 15.996083 2.090875 2.365193 0.998491 80.038626 195.226431 0.612512 0.285087 -1.308008 0.017440 0.060707 0.127687 0.142455 0.065825 -0.040626 0.066183 -0.205789 0.321145 -0.187352 0.036933 0.150419 19.237905 25.321908 -1.867111 1.743600 17.571350 2.013376 14.820457 0.000004 14 Gd 22.930002 1.629294 14.013257 1.956472 159.842189 0.38922556E+04 0.14162037E+06 19.904246 17.279468 1.801094 2.264137 0.997591 82.070615 204.084126 0.585182 0.287667 -1.304673 0.005714 0.001375 0.106668 0.106830 0.054056 0.029055 0.035963 0.084621 0.237890 -0.110463 0.006097 0.104366 22.506571 20.911281 -0.175278 2.471330 27.919466 -6.316049 18.688967 0.000001 15 Gd 9.518647 1.734784 7.639980 1.982485 137.912700 0.33654086E+04 0.11804281E+06 17.892886 15.995126 2.091075 2.365266 0.998492 80.036627 195.217504 0.612542 0.285081 -1.308018 0.017432 -0.060688 -0.127668 0.142429 -0.065914 0.040542 0.066184 -0.205766 0.321047 -0.187350 0.036949 0.150401 19.236645 25.320073 1.866884 -1.743390 17.570274 2.013244 14.819588 0.000004 16 Gd 14.851504 5.547526 7.517113 1.956443 159.854962 0.38926277E+04 0.14163756E+06 19.905513 17.280467 1.800952 2.264087 0.997591 82.072227 204.092046 0.585155 0.287673 -1.304664 0.005724 -0.001364 -0.106669 0.106832 -0.054157 -0.029152 0.035955 0.084610 0.237942 -0.110532 0.006069 0.104463 22.508127 20.912701 0.175116 -2.471458 27.921586 -6.316714 18.690094 0.000001 17 H 21.130114 10.795333 3.598443 0.073449 1.005074 0.71507685E+01 0.69502273E+02 1.755376 1.636328 -1.251201 2.266443 0.993573 4.006622 11.838785 0.448787 1.404169 -0.680276 -0.038430 0.024630 -0.020652 0.050100 -0.006770 0.012715 -0.000175 -0.003934 -0.010407 -0.015694 0.001873 0.013821 1.810222 2.129198 -0.480703 0.319949 1.687006 -0.223512 1.614463 0.000000 18 H 10.878495 11.234555 5.737126 0.079160 1.044639 0.71545469E+01 0.69247743E+02 1.779149 1.620582 -1.178835 2.310737 0.994425 3.827887 11.128458 0.459718 1.376547 -0.686630 -0.048143 0.016228 -0.005505 0.051102 -0.000686 0.002842 0.000918 0.014029 -0.044879 -0.015292 0.000501 0.014791 1.869865 2.539958 -0.442625 0.264079 1.619420 -0.068931 1.450218 0.000000 19 H 13.051614 10.735047 3.578347 0.073460 1.004999 0.71501035E+01 0.69493985E+02 1.755274 1.636242 -1.251103 2.266498 0.993574 4.006383 11.837807 0.448805 1.404151 -0.680280 -0.038426 -0.024626 0.020651 0.050094 0.006762 -0.012725 -0.000176 -0.003934 -0.010410 -0.015701 0.001877 0.013824 1.810112 2.129054 0.480653 -0.319915 1.686908 -0.223489 1.614373 0.000000 20 H 18.956999 10.295825 1.439664 0.079160 1.044635 0.71545167E+01 0.69247257E+02 1.779131 1.620569 -1.178795 2.310753 0.994426 3.827859 11.128298 0.459725 1.376530 -0.686633 -0.048141 -0.016227 0.005506 0.051100 0.000677 -0.002852 0.000918 0.014030 -0.044882 -0.015295 0.000502 0.014793 1.869844 2.539923 0.442616 -0.264073 1.619405 -0.068929 1.450205 0.000000 21 H 9.012364 10.755143 3.618538 0.073452 1.005088 0.71508706E+01 0.69503277E+02 1.755365 1.636318 -1.251212 2.266438 0.993573 4.006610 11.838619 0.448799 1.404132 -0.680283 -0.038428 0.020652 0.024629 0.050098 -0.012725 -0.006771 0.000181 0.003240 0.011103 -0.015702 0.001869 0.013833 1.810210 2.129181 -0.319945 -0.480698 1.614453 0.223510 1.686996 0.000000 22 H 14.917748 8.616460 4.057757 0.079163 1.044625 0.71544483E+01 0.69246433E+02 1.779121 1.620561 -1.178804 2.310752 0.994426 3.827842 11.128237 0.459726 1.376531 -0.686633 -0.048142 0.005506 0.016227 0.051101 -0.002851 -0.000686 -0.000913 0.029456 0.001396 -0.015294 0.000501 0.014794 1.869832 2.539901 -0.264068 -0.442609 1.450199 0.068928 1.619396 0.000000 23 H 17.090864 10.775237 3.558252 0.073441 1.005115 0.71511028E+01 0.69506213E+02 1.755407 1.636353 -1.251263 2.266408 0.993572 4.006701 11.839009 0.448790 1.404146 -0.680280 -0.038431 -0.020653 -0.024631 0.050101 0.012714 0.006759 0.000181 0.003239 0.011103 -0.015688 0.001871 0.013817 1.810256 2.129240 0.319961 0.480721 1.614490 0.223521 1.687038 0.000000 24 H 22.996246 12.913920 3.119033 0.079163 1.044620 0.71544001E+01 0.69245882E+02 1.779119 1.620559 -1.178807 2.310750 0.994426 3.827833 11.128221 0.459724 1.376537 -0.686632 -0.048144 -0.005504 -0.016227 0.051102 0.002841 0.000676 -0.000912 0.029453 0.001394 -0.015290 0.000501 0.014790 1.869830 2.539898 0.264070 0.442608 1.450198 0.068928 1.619395 0.000000 25 H 11.183864 3.558267 10.755137 0.073449 1.005074 0.71507695E+01 0.69502284E+02 1.755376 1.636328 -1.251201 2.266443 0.993573 4.006622 11.838784 0.448787 1.404168 -0.680276 0.038430 -0.024630 0.020652 0.050100 -0.006770 0.012715 -0.000175 -0.003934 -0.010407 -0.015694 0.001873 0.013821 1.810222 2.129198 -0.480703 0.319949 1.687006 -0.223512 1.614463 0.000000 26 H 21.435483 3.119045 8.616454 0.079160 1.044639 0.71545476E+01 0.69247748E+02 1.779149 1.620581 -1.178835 2.310737 0.994425 3.827887 11.128456 0.459718 1.376546 -0.686630 0.048143 -0.016228 0.005505 0.051102 -0.000686 0.002842 0.000918 0.014029 -0.044879 -0.015292 0.000501 0.014791 1.869865 2.539957 -0.442625 0.264079 1.619420 -0.068931 1.450217 0.000000 27 H 19.262364 3.618553 10.775233 0.073460 1.004999 0.71501035E+01 0.69493985E+02 1.755274 1.636242 -1.251103 2.266498 0.993574 4.006383 11.837807 0.448805 1.404151 -0.680280 0.038426 0.024626 -0.020651 0.050094 0.006762 -0.012725 -0.000176 -0.003934 -0.010410 -0.015701 0.001877 0.013824 1.810112 2.129054 0.480653 -0.319915 1.686908 -0.223489 1.614373 0.000000 28 H 13.356979 4.057775 12.913916 0.079160 1.044635 0.71545164E+01 0.69247253E+02 1.779131 1.620568 -1.178795 2.310753 0.994426 3.827859 11.128297 0.459725 1.376530 -0.686633 0.048141 0.016227 -0.005506 0.051100 0.000677 -0.002852 0.000918 0.014030 -0.044881 -0.015295 0.000502 0.014793 1.869844 2.539922 0.442616 -0.264073 1.619405 -0.068929 1.450205 0.000000 29 H 23.301614 3.598457 10.735042 0.073452 1.005088 0.71508706E+01 0.69503277E+02 1.755365 1.636318 -1.251212 2.266438 0.993573 4.006610 11.838619 0.448799 1.404132 -0.680283 0.038428 -0.020652 -0.024629 0.050098 -0.012725 -0.006771 0.000181 0.003240 0.011103 -0.015702 0.001869 0.013833 1.810210 2.129181 -0.319945 -0.480698 1.614453 0.223510 1.686996 0.000000 30 H 17.396230 5.737140 10.295823 0.079163 1.044625 0.71544483E+01 0.69246433E+02 1.779121 1.620561 -1.178804 2.310752 0.994426 3.827842 11.128237 0.459726 1.376531 -0.686633 0.048142 -0.005506 -0.016227 0.051101 -0.002851 -0.000686 -0.000913 0.029456 0.001396 -0.015294 0.000501 0.014794 1.869832 2.539901 -0.264068 -0.442609 1.450199 0.068928 1.619396 0.000000 31 H 15.223114 3.578363 10.795328 0.073441 1.005114 0.71511008E+01 0.69506192E+02 1.755407 1.636353 -1.251263 2.266408 0.993572 4.006701 11.839011 0.448790 1.404146 -0.680280 0.038431 0.020653 0.024631 0.050101 0.012714 0.006759 0.000181 0.003239 0.011103 -0.015688 0.001871 0.013817 1.810256 2.129240 0.319961 0.480722 1.614490 0.223521 1.687038 0.000000 32 H 9.317732 1.439680 11.234547 0.079163 1.044619 0.71543947E+01 0.69245820E+02 1.779118 1.620559 -1.178807 2.310750 0.994426 3.827832 11.128219 0.459724 1.376538 -0.686632 0.048144 0.005504 0.016227 0.051102 0.002841 0.000676 -0.000912 0.029453 0.001394 -0.015290 0.000501 0.014790 1.869830 2.539898 0.264070 0.442608 1.450198 0.068928 1.619394 0.000000 33 C 21.808708 10.281475 3.971636 0.210058 22.598915 0.31160382E+03 0.68605592E+04 7.352116 6.173005 -0.237863 1.950995 0.997326 26.292946 77.489097 0.606635 0.458587 -1.020673 0.033450 -0.042272 0.036995 0.065380 0.014149 -0.017885 -0.047180 0.044545 -0.053811 -0.062973 0.008920 0.054053 7.864944 8.886667 -2.557735 2.490272 7.594234 0.222644 7.113931 -0.000001 34 C 23.219215 8.691099 4.267319 -0.009765 34.137639 0.45855459E+03 0.10953183E+05 9.244932 7.237449 -0.126907 1.951258 0.999196 28.710933 83.894761 0.598612 0.428362 -1.054008 -0.066315 0.055978 -0.028848 0.091451 0.000658 -0.006530 -0.030731 0.039133 -0.036075 -0.043773 0.015426 0.028347 10.132364 9.190844 -3.185923 1.579050 12.744099 2.630510 8.462151 0.000001 35 C 23.366242 9.624083 5.289294 -0.039208 35.450637 0.46627077E+03 0.11163737E+05 9.406933 7.223540 -0.001101 1.981148 0.999590 29.043717 84.463945 0.609595 0.419656 -1.061361 -0.071912 0.038109 -0.046075 0.093523 -0.012547 -0.010163 -0.025976 0.065589 -0.035816 -0.049359 0.007631 0.041728 10.633579 11.225439 -0.763525 5.437764 8.130482 1.919870 12.544816 -0.000000 36 C 7.671335 7.387793 3.965894 0.664203 22.431316 0.24766018E+03 0.51587034E+04 7.507577 5.743878 -0.376272 1.942608 0.998861 22.460411 64.804625 0.588622 0.499558 -0.997084 0.031254 -0.099672 -0.011976 0.105142 0.043572 -0.071059 -0.057812 -0.006493 0.058586 -0.069779 -0.048387 0.118166 8.296614 8.609217 -1.795831 2.779017 8.664665 1.084327 7.615959 0.000003 37 C 24.269417 9.740348 6.444757 0.654012 21.474914 0.23940433E+03 0.49476989E+04 7.291964 5.641175 -0.210523 1.998594 0.999293 22.376205 64.438197 0.594561 0.498469 -0.997012 0.060485 -0.000827 0.091110 0.109362 0.062150 -0.036953 -0.056515 -0.021446 0.015714 -0.067453 -0.038004 0.105456 8.031334 9.143185 -2.052050 2.028673 6.693423 1.169444 8.257392 0.000002 38 C 11.721891 10.901552 5.943817 0.228905 23.731911 0.30028210E+03 0.65365907E+04 7.562301 6.036001 -0.187700 1.970161 0.998552 25.718947 74.850227 0.618420 0.454989 -1.024846 0.044909 -0.023825 0.032802 0.060501 -0.024415 -0.021502 -0.009799 0.055122 0.201199 -0.072428 -0.000572 0.072999 8.397439 11.940586 -1.625345 1.831902 8.568810 -0.345181 4.682922 -0.000002 39 C 13.323050 9.510691 6.352895 -0.000368 37.700303 0.43267272E+03 0.10148453E+05 9.827158 6.961861 0.083432 2.026286 0.999575 27.812439 79.568695 0.621646 0.420071 -1.063083 -0.081978 0.030003 0.003170 0.087353 -0.018407 0.006968 -0.002062 0.063205 0.065157 -0.047432 0.016182 0.031250 11.895294 11.014786 -3.565831 1.886376 18.837580 -2.485534 5.833517 -0.000002 40 C 13.793218 10.822608 6.479206 0.009886 34.307298 0.44104228E+03 0.10383116E+05 9.165188 7.013429 -0.041035 1.977077 0.999368 28.012528 80.004388 0.622081 0.418227 -1.065413 -0.087234 0.024290 -0.001171 0.090560 -0.023485 -0.002741 -0.003610 0.041794 0.098021 -0.048014 0.015041 0.032973 10.359550 14.160837 2.367017 2.059067 11.635655 0.226317 5.282157 -0.000001 41 C 13.898240 8.175808 6.507913 0.624335 23.558860 0.25548913E+03 0.53680613E+04 7.757972 5.785073 -0.322852 1.945811 0.999095 23.204276 67.434663 0.593450 0.491221 -1.000408 0.033884 -0.066605 0.021600 0.077787 0.017645 -0.051771 0.018077 0.058520 0.284189 -0.087835 -0.027627 0.115462 9.042425 9.488754 -2.250728 1.789724 12.023465 -2.217987 5.615055 0.000000 42 C 15.139095 11.403929 6.736135 0.648491 21.456413 0.23889372E+03 0.49079606E+04 7.149784 5.548407 -0.187306 2.007770 0.998988 21.946307 61.912337 0.616945 0.483240 -1.010212 0.087785 0.037016 0.030476 0.100026 0.001418 -0.045719 0.030020 0.016606 0.311107 -0.070909 -0.050318 0.121227 7.864777 10.021501 -0.681484 1.354581 9.233911 -0.283532 4.338920 0.000001 43 C 13.730208 11.248905 3.205154 0.210018 22.599289 0.31161231E+03 0.68607979E+04 7.352248 6.173144 -0.237863 1.950989 0.997326 26.293217 77.490370 0.606620 0.458595 -1.020668 0.033471 0.042273 -0.036970 0.065376 -0.014214 0.017805 -0.047181 0.044548 -0.053888 -0.062974 0.008929 0.054045 7.865072 8.886772 2.557725 -2.490300 7.594352 0.222689 7.114092 -0.000001 44 C 15.140713 12.839281 2.909471 -0.009768 34.137362 0.45855049E+03 0.10953039E+05 9.244805 7.237360 -0.126871 1.951270 0.999196 28.710744 83.893482 0.598624 0.428356 -1.054014 -0.066313 -0.055977 0.028848 0.091450 -0.000717 0.006471 -0.030730 0.039132 -0.036075 -0.043762 0.015424 0.028338 10.132220 9.190670 3.185840 -1.579029 12.743938 2.630491 8.462050 0.000001 45 C 15.287743 11.906297 1.887496 -0.039207 35.450870 0.46627458E+03 0.11163854E+05 9.406996 7.223586 -0.001039 1.981166 0.999590 29.043773 84.464262 0.609591 0.419658 -1.061359 -0.071916 -0.038112 0.046078 0.093528 0.012494 0.010103 -0.025977 0.065587 -0.035832 -0.049331 0.007630 0.041701 10.633651 11.225520 0.763530 -5.437821 8.130530 1.919877 12.544902 -0.000000 46 C 15.749830 14.142587 3.210896 0.664213 22.430856 0.24765427E+03 0.51585523E+04 7.507471 5.743804 -0.376275 1.942608 0.998860 22.460259 64.804121 0.588626 0.499557 -0.997084 0.031262 0.099671 0.011974 0.105142 -0.043618 0.071018 -0.057812 -0.006484 0.058571 -0.069731 -0.048428 0.118159 8.296493 8.609068 1.795786 -2.778968 8.664550 1.084314 7.615862 0.000003 47 C 16.190920 11.790032 0.732033 0.654005 21.474892 0.23940421E+03 0.49477099E+04 7.292043 5.641233 -0.210489 1.998607 0.999293 22.376330 64.439246 0.594547 0.498480 -0.997004 0.060491 0.000829 -0.091106 0.109362 -0.062189 0.036912 -0.056517 -0.021456 0.015727 -0.067504 -0.037958 0.105462 8.031419 9.143262 2.052067 -2.028693 6.693503 1.169467 8.257491 0.000002 48 C 19.800394 10.628828 1.232973 0.228898 23.731899 0.30028277E+03 0.65366113E+04 7.562312 6.036028 -0.187785 1.970135 0.998553 25.718946 74.850354 0.618416 0.454992 -1.024844 0.044908 0.023820 -0.032809 0.060503 0.024355 0.021440 -0.009802 0.055116 0.201192 -0.072377 -0.000590 0.072967 8.397432 11.940544 1.625306 -1.831881 8.568827 -0.345170 4.682927 -0.000002 49 C 21.401552 12.019689 0.823895 -0.000376 37.700166 0.43267414E+03 0.10148464E+05 9.827008 6.961800 0.083435 2.026281 0.999576 27.812437 79.567804 0.621661 0.420062 -1.063092 -0.081972 -0.030007 -0.003169 0.087349 0.018353 -0.007024 -0.002063 0.063201 0.065166 -0.047405 0.016121 0.031284 11.895062 11.014610 3.565738 -1.886331 18.837136 -2.485473 5.833440 -0.000001 50 C 21.871722 10.707772 0.697584 0.009880 34.306297 0.44103013E+03 0.10382716E+05 9.164879 7.013246 -0.040915 1.977116 0.999368 28.012027 80.001470 0.622103 0.418216 -1.065424 -0.087231 -0.024283 0.001170 0.090555 0.023437 0.002696 -0.003607 0.041789 0.098036 -0.047978 0.015005 0.032972 10.359163 14.160286 -2.366901 -2.058971 11.635200 0.226308 5.282002 -0.000001 51 C 21.976741 13.354572 0.668877 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0.62210114E+03 0.15551117E+05 9.189769 7.789237 0.165677 2.074479 0.996779 29.496017 79.738174 0.669955 0.365730 -1.130766 0.067556 -0.050295 0.071811 0.110681 -0.048911 -0.012435 0.028757 0.038715 0.082799 -0.069513 0.008377 0.061136 9.827953 14.037685 0.472553 3.737307 7.033668 0.708287 8.412507 0.000001 204 O 20.459590 14.235895 10.630261 -0.640724 34.647837 0.56592358E+03 0.13797840E+05 8.379737 7.367288 0.379833 2.150855 0.997291 28.892585 76.806679 0.698496 0.359657 -1.137005 -0.061807 -0.032426 -0.085730 0.110549 -0.048551 -0.005930 -0.011844 -0.028156 0.129803 -0.073393 0.026950 0.046444 8.705944 6.708481 -0.698343 1.463332 9.310402 -2.943173 10.098950 0.000001 205 O 7.037983 0.987536 7.194014 -0.659915 42.259988 0.70028549E+03 0.18015517E+05 9.705923 8.279925 0.059876 2.032165 0.995732 30.217018 82.630523 0.648523 0.367121 -1.130689 -0.028182 0.001578 0.010415 0.030087 -0.035498 -0.069202 -0.034115 -0.092165 -0.023921 -0.111201 0.045116 0.066085 10.604065 10.164113 1.732468 -2.013618 8.497005 1.915286 13.151078 -0.000000 206 O 5.116916 0.206703 7.971978 -0.719979 50.949323 0.79841683E+03 0.21257388E+05 11.038705 8.874177 -0.207143 1.926672 0.996387 31.737320 88.736421 0.621968 0.369877 -1.126837 0.058157 -0.001925 0.041261 0.071333 0.008931 0.032990 -0.011932 -0.035519 -0.225267 -0.086825 0.029246 0.057579 12.636816 17.048950 2.121452 2.681460 9.412121 3.821547 11.449378 -0.000001 207 O 20.273795 0.071783 10.679064 -0.653574 36.697713 0.55441900E+03 0.13446781E+05 8.685604 7.269166 0.350809 2.135661 0.997842 28.943438 76.715849 0.706584 0.357406 -1.138904 0.042756 -0.009058 0.094883 0.104465 -0.014003 0.033471 0.002421 -0.087237 -0.056234 -0.062210 0.006901 0.055309 9.419050 12.612570 0.842323 4.637190 5.739943 0.833621 9.904638 -0.000001 208 O 21.133346 0.612916 12.661293 -0.626018 39.252341 0.65487271E+03 0.16544527E+05 9.190272 8.000901 0.195949 2.089242 0.996731 29.278694 78.988044 0.661388 0.366566 -1.132666 -0.051808 -0.036448 -0.044163 0.077220 -0.051509 0.026571 -0.001190 -0.150680 0.119266 -0.115198 0.041195 0.074003 9.884432 7.136414 0.227796 0.632736 6.680363 -1.147343 15.836520 0.000000 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 0.000015 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= 94202 The rms potential error without charges in kcal/mol is= 7.97664 The rms potential error with partial charges in kcal/mol is= 1.25911 The RRMSE value at monopole order= 0.15785 The rms potential error with partial charges and cloud penetration in kcal/mol is= 1.24505 The RRMSE value at monopole order with cloud penetration is= 0.15609 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 1.62840 The RRMSE value at dipole order= 0.20415 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 1.61538 The RRMSE value at dipole order with cloud penetration= 0.20251 ****************************************************** 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.