184 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 16.229500 0.000000 0.000000 }, { 7.385095 14.451887 0.000000 }, { 4.809407 2.943307 27.461707 }] Tb 18.765428 16.845000 26.241309 2.038372 Tb 7.289686 9.821965 14.951252 2.038372 Tb 9.658411 0.550194 1.220398 2.038406 Tb 21.134316 7.573229 12.510455 2.038371 H 17.742042 14.997722 21.812834 0.111398 H 16.479384 13.930993 20.220055 0.112311 H 14.337487 12.141438 23.155711 0.114377 H 15.593637 13.335290 24.721029 0.112732 H 14.669868 12.462053 19.593928 0.104709 H 18.519752 11.999359 0.727735 0.086339 H 20.121336 10.275944 0.788151 0.112227 H 22.466238 10.809148 26.245153 0.111434 H 20.943161 12.491218 26.028206 0.120411 H 4.637865 8.104423 0.348764 0.116383 H 16.488536 5.243857 25.113731 0.124596 H 17.539449 6.073732 23.188665 0.114675 H 14.843008 4.113651 20.879136 0.115385 H 13.790190 3.314394 22.793217 0.123572 H 16.575766 5.364781 19.769683 0.114194 H 9.400316 9.892672 19.379727 0.111401 H 10.924768 10.531625 20.972506 0.112311 H 13.492965 11.624599 18.036849 0.114379 H 11.858275 11.049288 16.471532 0.112733 H 13.056220 11.474517 21.598633 0.104704 H 6.906971 4.892458 13.003118 0.086332 H 7.712835 2.682070 12.942703 0.112225 H 10.980412 3.779941 14.947407 0.111433 H 10.175641 5.901607 15.164355 0.120409 H 16.692129 15.481508 13.382090 0.116382 H 18.656239 6.570469 16.078829 0.124594 H 17.439052 6.012290 18.003895 0.114675 H 20.411437 7.521472 20.313425 0.115385 H 21.602229 8.095280 18.399344 0.123573 H 18.508868 6.547819 21.422878 0.114193 H 10.681960 2.397472 5.648873 0.111396 H 11.944618 3.464201 7.241652 0.112310 H 14.086515 5.253756 4.305996 0.114376 H 12.830365 4.059904 2.740678 0.112731 H 13.754134 4.933141 7.867779 0.104709 H 9.904250 5.395835 26.733972 0.086332 H 8.302666 7.119250 26.673556 0.112227 H 5.957764 6.586046 1.216554 0.111435 H 7.480841 4.903976 1.433501 0.120412 H 23.786137 9.290771 27.112943 0.116375 H 11.935466 12.151337 2.347976 0.124595 H 10.884553 11.321462 4.273042 0.114676 H 13.580994 13.281543 6.582571 0.115387 H 14.633812 14.080800 4.668490 0.123573 H 11.848236 12.030413 7.692024 0.114195 H 19.023686 7.502522 8.081980 0.111400 H 17.499234 6.863569 6.489201 0.112311 H 14.931037 5.770595 9.424858 0.114379 H 16.565727 6.345906 10.990175 0.112732 H 15.367782 5.920677 5.863074 0.104704 H 21.517031 12.502736 14.458589 0.086332 H 20.711167 14.713124 14.519004 0.112225 H 17.443590 13.615253 12.514300 0.111433 H 18.248361 11.493587 12.297352 0.120409 H 11.731873 1.913686 14.079617 0.116373 H 9.767763 10.824725 11.382878 0.124594 H 10.984950 11.382904 9.457812 0.114676 H 8.012565 9.873722 7.148282 0.115386 H 6.821773 9.299914 9.062363 0.123573 H 9.915134 10.847375 6.038829 0.114193 C 17.473972 15.044231 24.498589 0.595575 C 16.753664 14.305441 23.444059 -0.017783 C 17.024660 14.437518 22.087451 -0.085734 C 16.292463 13.786802 21.140022 -0.162308 C 15.272454 12.910287 21.510755 0.132048 C 15.018365 12.738896 22.864617 -0.159218 C 15.777518 13.455769 23.795569 -0.101716 C 14.404529 12.333438 20.497418 -0.145351 C 20.956921 14.976751 26.978381 0.656905 C 21.961536 13.899104 27.069005 -0.033474 C 18.344811 11.165254 0.307571 -0.116283 C 19.283504 10.118775 0.373479 -0.155803 C 23.831550 11.841364 27.327145 0.141565 C 22.647001 11.654762 26.637856 -0.146870 C 21.743736 12.651409 26.511532 -0.076388 C 20.001867 7.829014 0.071400 -0.147777 C 14.344053 3.710960 25.345782 0.664640 C 15.051180 4.181457 24.116871 -0.045102 C 16.162755 5.012700 24.251433 -0.096015 C 16.788956 5.497237 23.109026 -0.153594 C 16.326037 5.140437 21.843042 0.129417 C 15.186118 4.335549 21.735941 -0.157449 C 14.561473 3.861896 22.872032 -0.090526 C 16.981826 5.585475 20.601773 -0.149006 C 9.480884 10.152543 16.693972 0.595576 C 10.466524 10.457776 17.748501 -0.017780 C 10.225599 10.276563 19.105110 -0.085740 C 11.138222 10.632460 20.052538 -0.162311 C 12.382879 11.141898 19.681805 0.132037 C 12.651119 11.290166 18.327943 -0.159216 C 11.667318 10.940370 17.396991 -0.101716 C 13.291488 11.652268 20.695142 -0.145277 C 7.956087 7.020375 14.214180 0.656908 C 8.458558 5.635421 14.123556 -0.033474 C 7.729323 4.668685 13.423282 -0.116288 C 8.234037 3.356616 13.357374 -0.155807 C 9.439981 3.033873 13.865416 0.141567 C 10.145163 4.003767 14.554705 -0.146869 C 9.668701 5.261613 14.681029 -0.076386 C 9.946116 1.674998 13.659453 -0.147777 C 20.997068 7.782535 15.846778 0.664643 C 20.256332 7.366955 17.075689 -0.045107 C 19.010322 6.755381 16.941127 -0.096018 C 18.293908 6.418253 18.083534 -0.153592 C 18.822276 6.668109 19.349519 0.129415 C 20.057715 7.316916 19.456619 -0.157448 C 20.763728 7.657612 18.320529 -0.090523 C 18.127572 6.286659 20.590788 -0.148979 C 10.950030 2.350963 2.963118 0.595575 C 11.670338 3.089753 4.017648 -0.017782 C 11.399342 2.957676 5.374256 -0.085738 C 12.131539 3.608392 6.321685 -0.162309 C 13.151548 4.484907 5.950952 0.132045 C 13.405637 4.656298 4.597090 -0.159219 C 12.646484 3.939425 3.666138 -0.101717 C 14.019473 5.061756 6.964289 -0.145349 C 7.467081 2.418443 0.483326 0.656900 C 6.462466 3.496090 0.392702 -0.033476 C 10.079191 6.229940 27.154136 -0.116286 C 9.140498 7.276419 27.088228 -0.155804 C 4.592452 5.553830 0.134562 0.141557 C 5.777001 5.740432 0.823851 -0.146868 C 6.680266 4.743785 0.950175 -0.076385 C 8.422135 9.566180 27.390307 -0.147660 C 14.079949 13.684234 2.115925 0.664649 C 13.372822 13.213737 3.344836 -0.045110 C 12.261247 12.382494 3.210274 -0.096014 C 11.635046 11.897957 4.352681 -0.153592 C 12.097965 12.254757 5.618665 0.129420 C 13.237884 13.059645 5.725766 -0.157447 C 13.862529 13.533298 4.589675 -0.090523 C 11.442176 11.809719 6.859934 -0.149008 C 18.943118 7.242651 10.767735 0.595576 C 17.957478 6.937418 9.713206 -0.017782 C 18.198403 7.118631 8.356597 -0.085740 C 17.285780 6.762734 7.409169 -0.162312 C 16.041123 6.253296 7.779902 0.132038 C 15.772883 6.105028 9.133764 -0.159218 C 16.756684 6.454824 10.064716 -0.101716 C 15.132514 5.742926 6.766565 -0.145282 C 20.467915 10.374819 13.247527 0.656908 C 19.965444 11.759773 13.338151 -0.033474 C 20.694679 12.726509 14.038425 -0.116287 C 20.189965 14.038578 14.104333 -0.155809 C 18.984021 14.361321 13.596291 0.141555 C 18.278839 13.391427 12.907002 -0.146868 C 18.755301 12.133581 12.780678 -0.076385 C 18.477886 15.720196 13.802254 -0.147656 C 7.426934 9.612659 11.614929 0.664643 C 8.167670 10.028239 10.386018 -0.045105 C 9.413680 10.639813 10.520580 -0.096018 C 10.130094 10.976941 9.378173 -0.153591 C 9.601726 10.727085 8.112188 0.129413 C 8.366287 10.078278 8.005088 -0.157446 C 7.660274 9.737582 9.141178 -0.090523 C 10.296430 11.108535 6.870919 -0.148974 O 18.408538 15.773105 24.067715 -0.668868 O 17.163570 15.027090 25.712671 -0.657494 O 19.949808 14.763659 26.296781 -0.566380 O 16.354543 13.119603 0.108199 -0.778801 O 13.332802 2.974883 25.159317 -0.670340 O 14.820131 4.053962 26.456059 -0.671097 O 8.406577 9.652009 17.124846 -0.668865 O 9.637393 10.421147 15.479890 -0.657494 O 8.604116 7.820214 14.895779 -0.566380 O 6.894687 7.330269 13.622654 -0.778782 O 22.112682 8.348079 16.033243 -0.670335 O 20.475000 7.514683 14.736501 -0.671088 O 10.015464 1.622089 3.393992 -0.668872 O 11.260432 2.368104 1.749036 -0.657488 O 8.474194 2.631535 1.164926 -0.566389 O 12.069459 4.275591 27.353508 -0.778787 O 15.091200 14.420311 2.302390 -0.670348 O 13.603871 13.341232 1.005648 -0.671086 O 20.017425 7.743185 10.336861 -0.668866 O 18.786609 6.974047 11.981817 -0.657494 O 19.819886 9.574980 12.565928 -0.566380 O 21.529315 10.064925 13.839053 -0.778783 O 6.311320 9.047115 11.428464 -0.670335 O 7.949002 9.880511 12.725206 -0.671087 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 Tb 18.765428 16.845000 26.241309 2.038372 117.045921 0.24221665E+04 0.77987425E+05 15.986620 13.265476 2.301008 2.461935 0.999799 74.290023 171.695649 0.698253 0.272441 -1.327426 0.019092 0.005109 0.011722 0.022978 -0.099771 -0.001707 -0.088210 0.090953 -0.156009 -0.147676 -0.000178 0.147854 20.200698 16.744578 2.972519 1.919017 22.537904 5.565430 21.319613 0.000003 2 Tb 7.289686 9.821965 14.951252 2.038372 117.045635 0.24221581E+04 0.77987087E+05 15.986586 13.265446 2.301004 2.461931 0.999799 74.290076 171.695701 0.698254 0.272441 -1.327427 -0.013238 -0.014675 -0.011726 0.022980 -0.021593 -0.079321 0.038620 -0.215008 -0.156008 -0.147676 -0.000181 0.147857 20.200650 23.747170 -0.605938 5.828994 15.535237 -0.823684 21.319542 0.000003 3 Tb 9.658411 0.550194 1.220398 2.038406 117.055147 0.24223871E+04 0.77996353E+05 15.987620 13.266254 2.301027 2.461995 0.999800 74.289347 171.696467 0.698218 0.272448 -1.327417 -0.019178 -0.005126 -0.011761 0.023073 -0.099770 -0.001722 -0.088175 0.090904 -0.155992 -0.147640 -0.000188 0.147828 20.202030 16.746111 2.972300 1.918189 22.539671 5.564923 21.320307 0.000003 4 Tb 21.134316 7.573229 12.510455 2.038371 117.045727 0.24221599E+04 0.77987159E+05 15.986596 13.265452 2.301004 2.461931 0.999799 74.290084 171.695740 0.698254 0.272441 -1.327427 0.013238 0.014675 0.011726 0.022980 -0.021593 -0.079321 0.038619 -0.215008 -0.156010 -0.147676 -0.000181 0.147857 20.200670 23.747194 -0.605942 5.829012 15.535245 -0.823683 21.319571 0.000003 5 H 17.742042 14.997722 21.812834 0.111398 1.283232 0.93955526E+01 0.94141364E+02 1.819787 1.693548 -1.000358 2.398746 0.997961 3.344417 8.867175 0.534003 1.144732 -0.743523 0.033453 0.022520 -0.011183 0.041849 0.014046 -0.006969 -0.004863 0.010452 0.023301 -0.018870 0.000775 0.018096 1.890353 2.130151 0.578785 -0.082842 1.867666 -0.057426 1.673242 0.000000 6 H 16.479384 13.930993 20.220055 0.112311 1.235237 0.90063749E+01 0.88996369E+02 1.750163 1.641080 -0.890660 2.448466 0.998750 3.266199 8.507004 0.552768 1.121349 -0.749857 0.008668 0.007827 -0.034532 0.036453 0.016113 -0.002740 -0.001749 0.006168 0.031425 -0.021648 0.007580 0.014068 1.793369 1.534462 0.133152 -0.106219 1.472636 -0.064956 2.373010 -0.000001 7 H 14.337487 12.141438 23.155711 0.114377 1.205103 0.87130678E+01 0.85630821E+02 1.737838 1.625330 -0.896839 2.447615 0.998646 3.280354 8.599945 0.548155 1.136956 -0.745154 -0.024940 -0.022872 0.012604 0.036111 0.014946 -0.003873 -0.002922 0.001137 0.031753 -0.020260 0.005292 0.014968 1.800749 1.967959 0.532167 -0.001813 1.808130 -0.039682 1.626159 -0.000000 8 H 15.593637 13.335290 24.721029 0.112732 1.297095 0.96500438E+01 0.97388291E+02 1.837457 1.720605 -1.026005 2.388238 0.997646 3.366360 8.972133 0.527551 1.150442 -0.742227 -0.005942 -0.005393 0.039433 0.040241 0.012053 -0.005084 -0.005936 0.004839 0.028482 -0.017119 0.000811 0.016308 1.889184 1.593896 0.150410 -0.050591 1.548188 -0.016288 2.525467 0.000000 9 H 14.669868 12.462053 19.593928 0.104709 1.240955 0.95417343E+01 0.96487945E+02 1.810638 1.727387 -1.024035 2.382661 0.997353 3.489456 9.457280 0.516508 1.172690 -0.735129 0.006983 0.000997 -0.032214 0.032977 0.006648 -0.002903 0.000711 0.009065 0.022144 -0.011944 0.003226 0.008718 1.864248 1.759871 0.224144 0.040064 1.534798 0.081385 2.298076 -0.000001 10 H 18.519752 11.999359 0.727735 0.086339 1.539437 0.11853052E+02 0.12665669E+03 2.086636 1.924523 -1.252204 2.248765 0.996604 3.825094 10.689025 0.489171 1.171783 -0.734592 0.012881 0.024888 0.016473 0.032507 0.005494 0.013399 0.007544 0.009895 -0.015604 -0.014844 -0.004667 0.019510 2.203238 1.803933 -0.081157 0.085558 2.979820 0.479639 1.825962 -0.000001 11 H 20.121336 10.275944 0.788151 0.112227 1.221689 0.89639506E+01 0.88377279E+02 1.729607 1.631722 -0.888809 2.448104 0.998888 3.249360 8.423859 0.557752 1.113843 -0.751927 0.031487 0.009135 0.013044 0.035285 0.000191 0.009992 0.008457 0.000546 -0.038895 -0.019502 0.006243 0.013259 1.763562 2.130739 0.004758 0.339078 1.633772 0.080500 1.526175 -0.000001 12 H 22.466238 10.809148 26.245153 0.111434 1.216092 0.87753029E+01 0.86108275E+02 1.725190 1.612338 -0.880636 2.450917 0.998831 3.267073 8.465694 0.561878 1.110917 -0.751988 -0.008955 -0.028621 -0.017494 0.034719 0.000749 0.012329 0.010668 0.000250 -0.023819 -0.019096 0.003211 0.015886 1.789951 1.538256 -0.084164 0.105283 2.321556 0.286346 1.510040 0.000002 13 H 20.943161 12.491218 26.028206 0.120411 1.150253 0.82792766E+01 0.80139840E+02 1.672399 1.575025 -0.885103 2.461471 0.998977 3.169039 8.179830 0.563166 1.123605 -0.749181 -0.035846 -0.008543 -0.022527 0.043190 0.004393 0.012456 0.008839 0.003502 -0.019036 -0.016077 -0.001553 0.017629 1.719427 2.076573 -0.034901 0.415107 1.524300 0.056038 1.557407 0.000002 14 H 4.637865 8.104423 0.348764 0.116383 1.259350 0.97148592E+01 0.99012399E+02 1.867942 1.774832 -1.385457 2.250475 0.994923 3.431784 9.440282 0.494246 1.215932 -0.726067 0.024051 -0.000560 0.004056 0.024397 0.000369 0.001816 0.000469 0.002322 -0.029485 -0.010046 0.003698 0.006348 1.931783 2.300688 -0.090468 0.237511 1.998758 0.012177 1.495904 0.000001 15 H 16.488536 5.243857 25.113731 0.124596 1.193815 0.86873092E+01 0.85638141E+02 1.759019 1.648420 -0.928442 2.443248 0.998611 3.256964 8.658063 0.529715 1.172956 -0.736575 0.014593 0.013164 0.038986 0.043659 0.012243 0.007494 0.006760 0.007060 0.022493 -0.016530 -0.001806 0.018336 1.816584 1.558053 0.133984 0.137375 1.473464 0.108656 2.418234 0.000000 16 H 17.539449 6.073732 23.188665 0.114675 1.182895 0.85132439E+01 0.83153550E+02 1.714863 1.604810 -0.886438 2.454700 0.998725 3.251370 8.487909 0.552760 1.134446 -0.745831 0.027388 0.023037 0.005150 0.036157 0.014894 0.003578 0.003150 0.006011 0.024048 -0.019203 0.004581 0.014622 1.779686 1.979452 0.491315 -0.157838 1.704546 -0.096650 1.655060 0.000000 17 H 14.843008 4.113651 20.879136 0.115385 1.203350 0.87378051E+01 0.85586426E+02 1.712484 1.610992 -0.883069 2.455915 0.998921 3.211757 8.295191 0.561420 1.113822 -0.752043 -0.015873 -0.009893 -0.031420 0.036565 0.015490 0.002607 0.000320 0.011492 0.027976 -0.021233 0.007984 0.013249 1.751421 1.576256 0.160814 0.190820 1.457982 0.109827 2.220026 0.000001 18 H 13.790190 3.314394 22.793217 0.123572 1.165512 0.83555560E+01 0.81923899E+02 1.757713 1.635349 -0.899535 2.457427 0.998819 3.294117 8.857619 0.520468 1.200264 -0.729185 -0.033661 -0.026941 -0.004925 0.043395 0.014932 0.007486 0.002892 0.005903 0.006191 -0.016630 -0.001269 0.017899 1.838237 2.125291 0.564077 -0.083008 1.782902 -0.066625 1.606519 0.000001 19 H 16.575766 5.364781 19.769683 0.114194 1.211486 0.92239791E+01 0.92560212E+02 1.789937 1.705367 -1.025919 2.389621 0.997345 3.426755 9.275222 0.516240 1.182357 -0.733052 -0.014181 -0.005201 -0.032400 0.035748 0.007051 0.003955 0.000714 0.009331 0.020427 -0.011945 0.002050 0.009895 1.848350 1.723691 0.205028 -0.008510 1.510144 -0.042266 2.311216 -0.000000 20 H 9.400316 9.892672 19.379727 0.111401 1.283234 0.93955778E+01 0.94141790E+02 1.819797 1.693558 -1.000357 2.398750 0.997961 3.344419 8.867222 0.533998 1.144743 -0.743521 -0.035276 -0.019541 0.011183 0.041849 0.012464 -0.007502 -0.003992 0.016644 0.023302 -0.018871 0.000775 0.018096 1.890364 2.391080 0.445457 -0.088831 1.606761 -0.047637 1.673252 0.000000 21 H 10.924768 10.531625 20.972506 0.112311 1.235284 0.90068285E+01 0.89002297E+02 1.750238 1.641146 -0.890700 2.448448 0.998749 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0.225981 2.024012 0.265313 1.526193 -0.000001 27 H 10.980412 3.779941 14.947407 0.111433 1.216096 0.87753350E+01 0.86108666E+02 1.725194 1.612341 -0.880638 2.450917 0.998831 3.267078 8.465710 0.561877 1.110917 -0.751988 0.029561 -0.005050 0.017494 0.034719 0.000540 0.015110 0.006124 0.001068 -0.023819 -0.019097 0.003211 0.015886 1.789955 2.091164 -0.366705 0.302892 1.768658 -0.036548 1.510043 0.000002 28 H 10.175641 5.901607 15.164355 0.120409 1.150217 0.82789301E+01 0.80135327E+02 1.672331 1.574965 -0.885114 2.461462 0.998977 3.169009 8.179587 0.563193 1.123567 -0.749191 0.023919 0.028033 0.022527 0.043190 0.003993 0.013539 0.007069 0.005069 -0.019036 -0.016077 -0.001553 0.017630 1.719353 1.610306 0.203321 0.238775 1.990409 0.344118 1.557346 0.000002 29 H 16.692129 15.481508 13.382090 0.116382 1.259363 0.97149900E+01 0.99014192E+02 1.867965 1.774853 -1.385454 2.250475 0.994923 3.431806 9.440404 0.494239 1.215944 -0.726065 -0.010444 -0.021670 -0.004057 0.024395 0.001156 0.001244 0.001404 -0.000763 -0.029483 -0.010046 0.003699 0.006347 1.931807 1.987988 0.069340 0.118923 2.311515 0.205958 1.495919 0.000001 30 H 18.656239 6.570469 16.078829 0.124594 1.193820 0.86873520E+01 0.85638570E+02 1.759013 1.648415 -0.928469 2.443232 0.998610 3.256980 8.658073 0.529721 1.172943 -0.736578 -0.018363 -0.007003 -0.038985 0.043659 0.010033 0.009430 0.003596 0.015707 0.022491 -0.016530 -0.001806 0.018336 1.816578 1.599554 0.112772 0.159266 1.431952 0.072886 2.418226 0.000000 31 H 17.439052 6.012290 18.003895 0.114675 1.182881 0.85131051E+01 0.83151738E+02 1.714837 1.604788 -0.886463 2.454690 0.998725 3.251353 8.487802 0.552770 1.134432 -0.745834 -0.032977 -0.013905 -0.005150 0.036157 0.011161 0.004433 0.001752 0.020619 0.024047 -0.019203 0.004581 0.014622 1.779658 2.159593 0.399231 -0.157882 1.524346 -0.096568 1.655035 0.000000 32 H 20.411437 7.521472 20.313425 0.115385 1.203350 0.87377873E+01 0.85586131E+02 1.712476 1.610984 -0.883080 2.455909 0.998921 3.211754 8.295153 0.561425 1.113814 -0.752045 0.016032 0.009632 0.031420 0.036565 0.013731 0.001471 0.002176 0.018374 0.027975 -0.021233 0.007984 0.013249 1.751413 1.612787 0.142140 0.184628 1.421435 0.119944 2.220017 0.000001 33 H 21.602229 8.095280 18.399344 0.123573 1.165500 0.83554411E+01 0.81922370E+02 1.757690 1.635329 -0.899531 2.457430 0.998819 3.294093 8.857490 0.520476 1.200251 -0.729188 0.039308 0.017715 0.004925 0.043395 0.011140 0.005981 0.005350 0.020743 0.006190 -0.016629 -0.001269 0.017899 1.838211 2.310891 0.469204 -0.097096 1.597245 -0.043597 1.606498 0.000001 34 H 18.508868 6.547819 21.422878 0.114193 1.211517 0.92242730E+01 0.92563940E+02 1.789971 1.705397 -1.025945 2.389607 0.997345 3.426792 9.275375 0.516234 1.182361 -0.733051 0.011084 0.010261 0.032401 0.035748 0.007912 0.002436 0.003197 0.005961 0.020429 -0.011946 0.002050 0.009896 1.848387 1.720548 0.206657 -0.041508 1.513343 0.011657 2.311270 -0.000000 35 H 10.681960 2.397472 5.648873 0.111396 1.283275 0.93959458E+01 0.94146369E+02 1.819833 1.693587 -1.000398 2.398725 0.997960 3.344479 8.867414 0.533995 1.144738 -0.743522 -0.033452 -0.022520 0.011184 0.041848 0.014045 -0.006970 -0.004864 0.010452 0.023302 -0.018870 0.000773 0.018097 1.890403 2.130211 0.578809 -0.082844 1.867715 -0.057427 1.673283 0.000000 36 H 11.944618 3.464201 7.241652 0.112310 1.235247 0.90064752E+01 0.88997631E+02 1.750174 1.641090 -0.890668 2.448461 0.998750 3.266217 8.507071 0.552766 1.121351 -0.749856 -0.008668 -0.007827 0.034532 0.036453 0.016114 -0.002740 -0.001749 0.006168 0.031425 -0.021648 0.007580 0.014068 1.793381 1.534471 0.133153 -0.106219 1.472644 -0.064957 2.373027 -0.000001 37 H 14.086515 5.253756 4.305996 0.114376 1.205111 0.87131353E+01 0.85631676E+02 1.737847 1.625338 -0.896843 2.447612 0.998646 3.280367 8.599997 0.548153 1.136958 -0.745154 0.024940 0.022872 -0.012604 0.036111 0.014946 -0.003873 -0.002922 0.001137 0.031753 -0.020260 0.005292 0.014968 1.800759 1.967970 0.532171 -0.001813 1.808139 -0.039682 1.626167 -0.000000 38 H 12.830365 4.059904 2.740678 0.112731 1.297138 0.96504508E+01 0.97393529E+02 1.837505 1.720648 -1.026041 2.388219 0.997646 3.366418 8.972371 0.527541 1.150449 -0.742225 0.005943 0.005393 -0.039432 0.040240 0.012054 -0.005085 -0.005937 0.004839 0.028479 -0.017118 0.000809 0.016309 1.889235 1.593935 0.150416 -0.050593 1.548225 -0.016290 2.525544 0.000000 39 H 13.754134 4.933141 7.867779 0.104709 1.240960 0.95417845E+01 0.96488605E+02 1.810644 1.727393 -1.024038 2.382659 0.997353 3.489466 9.457323 0.516506 1.172692 -0.735128 -0.006983 -0.000997 0.032214 0.032977 0.006648 -0.002903 0.000711 0.009064 0.022144 -0.011944 0.003226 0.008718 1.864255 1.759878 0.224146 0.040065 1.534803 0.081386 2.298085 -0.000001 40 H 9.904250 5.395835 26.733972 0.086332 1.539531 0.11853931E+02 0.12666852E+03 2.086726 1.924599 -1.252197 2.248760 0.996604 3.825206 10.689468 0.489160 1.171789 -0.734590 -0.012880 -0.024886 -0.016473 0.032505 0.005492 0.013398 0.007545 0.009895 -0.015606 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0.008543 0.022527 0.043190 0.004393 0.012456 0.008839 0.003502 -0.019036 -0.016077 -0.001553 0.017629 1.719418 2.076561 -0.034900 0.415105 1.524292 0.056038 1.557399 0.000002 44 H 23.786137 9.290771 27.112943 0.116375 1.259450 0.97157771E+01 0.99023893E+02 1.868021 1.774900 -1.385467 2.250455 0.994924 3.431901 9.440644 0.494245 1.215911 -0.726072 -0.024051 0.000561 -0.004057 0.024397 0.000368 0.001817 0.000470 0.002322 -0.029491 -0.010048 0.003700 0.006349 1.931866 2.300811 -0.090465 0.237534 1.998833 0.012180 1.495954 0.000000 45 H 11.935466 12.151337 2.347976 0.124595 1.193814 0.86873067E+01 0.85638073E+02 1.759015 1.648416 -0.928442 2.443247 0.998610 3.256967 8.658056 0.529718 1.172951 -0.736577 -0.014593 -0.013165 -0.038985 0.043659 0.012243 0.007494 0.006761 0.007060 0.022493 -0.016530 -0.001806 0.018336 1.816579 1.558049 0.133983 0.137375 1.473461 0.108655 2.418227 0.000000 46 H 10.884553 11.321462 4.273042 0.114676 1.182886 0.85131573E+01 0.83152468E+02 1.714852 1.604801 -0.886433 2.454704 0.998725 3.251354 8.487847 0.552763 1.134444 -0.745832 -0.027388 -0.023037 -0.005150 0.036157 0.014894 0.003578 0.003150 0.006011 0.024047 -0.019203 0.004581 0.014622 1.779674 1.979439 0.491310 -0.157837 1.704536 -0.096649 1.655049 0.000000 47 H 13.580994 13.281543 6.582571 0.115387 1.203335 0.87376611E+01 0.85584633E+02 1.712467 1.610977 -0.883058 2.455921 0.998921 3.211733 8.295101 0.561424 1.113819 -0.752043 0.015873 0.009893 0.031420 0.036566 0.015490 0.002607 0.000320 0.011492 0.027976 -0.021233 0.007984 0.013249 1.751404 1.576240 0.160811 0.190818 1.457968 0.109825 2.220003 0.000001 48 H 14.633812 14.080800 4.668490 0.123573 1.165508 0.83555109E+01 0.81923333E+02 1.757708 1.635344 -0.899521 2.457435 0.998819 3.294105 8.857575 0.520469 1.200263 -0.729185 0.033661 0.026941 0.004925 0.043395 0.014932 0.007486 0.002892 0.005903 0.006192 -0.016630 -0.001269 0.017899 1.838232 2.125283 0.564074 -0.083007 1.782896 -0.066624 1.606516 0.000001 49 H 11.848236 12.030413 7.692024 0.114195 1.211481 0.92239253E+01 0.92559512E+02 1.789930 1.705360 -1.025917 2.389623 0.997345 3.426744 9.275176 0.516242 1.182355 -0.733052 0.014181 0.005201 0.032400 0.035748 0.007051 0.003956 0.000714 0.009331 0.020427 -0.011945 0.002050 0.009896 1.848343 1.723684 0.205027 -0.008509 1.510138 -0.042265 2.311206 -0.000000 50 H 19.023686 7.502522 8.081980 0.111400 1.283237 0.93956044E+01 0.94142125E+02 1.819800 1.693560 -1.000359 2.398749 0.997961 3.344424 8.867239 0.533997 1.144743 -0.743521 0.035276 0.019541 -0.011183 0.041849 0.012464 -0.007502 -0.003992 0.016644 0.023302 -0.018871 0.000775 0.018096 1.890367 2.391084 0.445458 -0.088831 1.606763 -0.047636 1.673255 0.000000 51 H 17.499234 6.863569 6.489201 0.112311 1.235287 0.90068540E+01 0.89002619E+02 1.750241 1.641148 -0.890702 2.448447 0.998749 3.266258 8.507334 0.552742 1.121383 -0.749848 0.010915 0.004156 -0.034532 0.036454 0.011939 -0.002805 -0.001642 0.022505 0.031427 -0.021649 0.007580 0.014069 1.793451 1.593412 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0.079908 2.043673 0.997195 29.807926 80.942640 0.657160 0.367801 -1.129981 -0.029699 -0.092953 0.029146 0.101842 -0.038072 0.031259 0.003520 0.012355 -0.187907 -0.073770 0.000307 0.073464 12.108759 17.532107 4.787447 -3.411198 9.030042 -1.725765 9.764128 0.000000 172 O 20.475000 7.514683 14.736501 -0.671088 40.861012 0.62080572E+03 0.15500868E+05 9.526695 7.772455 0.179310 2.075667 0.997334 29.616921 79.854193 0.672224 0.364915 -1.132111 -0.029717 0.034070 0.083353 0.094824 -0.051995 0.041646 0.006625 -0.018718 -0.065467 -0.070751 0.001139 0.069613 11.502710 7.867001 0.494838 0.141072 6.846393 -0.875011 19.794735 0.000000 173 O 10.015464 1.622089 3.393992 -0.668872 37.637763 0.55395896E+03 0.13427821E+05 8.932058 7.228304 0.411982 2.140715 0.998259 29.507269 78.092292 0.714417 0.353693 -1.142308 -0.020362 0.095476 0.067148 0.118487 0.001687 -0.020771 -0.051125 0.063267 -0.176422 -0.090874 0.024250 0.066624 10.954745 13.220580 6.018136 2.041873 10.673308 1.629512 8.970345 0.000001 174 O 11.260432 2.368104 1.749036 -0.657488 35.694511 0.52764056E+03 0.12644879E+05 8.589850 7.051179 0.416523 2.144356 0.998183 29.329880 77.375377 0.723291 0.353359 -1.141701 0.003829 0.107400 0.022071 0.109711 -0.058254 -0.009036 -0.024903 0.013768 0.189161 -0.094062 0.024924 0.069139 10.194350 7.802899 1.549680 1.571511 7.024854 2.518737 15.755296 -0.000001 175 O 8.474194 2.631535 1.164926 -0.566389 34.080944 0.49781600E+03 0.11731898E+05 8.366908 6.895161 0.394209 2.182882 0.997523 27.206260 70.662321 0.725697 0.358139 -1.140390 -0.021926 0.059340 0.008134 0.063782 0.055168 -0.001042 -0.024513 0.091468 0.164036 -0.102032 0.037924 0.064109 9.830112 13.132409 -1.354802 4.451490 8.005735 0.079022 8.352192 0.000002 176 O 12.069459 4.275591 27.353508 -0.778787 57.106923 0.85461895E+03 0.23127000E+05 11.918728 9.146316 -0.056775 1.952783 0.999281 32.870684 92.433877 0.616607 0.367072 -1.129814 0.025390 0.098303 0.050966 0.113603 0.039501 -0.087196 -0.017259 -0.060795 0.143801 -0.110259 0.000443 0.109817 15.717212 9.609093 -2.716922 -0.855071 26.167166 5.913133 11.375377 0.000000 177 O 15.091200 14.420311 2.302390 -0.670348 43.292645 0.65883958E+03 0.16695441E+05 9.934973 8.038560 0.079695 2.043611 0.997192 29.807623 80.941210 0.657173 0.367797 -1.129986 -0.096292 0.015837 0.029171 0.101852 -0.017304 0.017358 0.026246 -0.068908 -0.187929 -0.073781 0.000325 0.073456 12.108673 14.670234 6.249922 -3.089199 11.891692 -2.252404 9.764093 0.000001 178 O 13.603871 13.341232 1.005648 -0.671086 40.860556 0.62079972E+03 0.15500674E+05 9.526607 7.772405 0.179299 2.075664 0.997334 29.616828 79.853715 0.672228 0.364914 -1.132112 0.016809 -0.041971 0.083349 0.094822 -0.038053 0.024850 0.034078 -0.073295 -0.065465 -0.070757 0.001141 0.069615 11.502580 7.458687 0.703472 -0.714948 7.254596 0.523783 19.794458 0.000000 179 O 20.017425 7.743185 10.336861 -0.668866 37.638103 0.55396718E+03 0.13428074E+05 8.932114 7.228362 0.411946 2.140696 0.998256 29.507477 78.093080 0.714413 0.353693 -1.142307 -0.075734 0.061591 -0.067166 0.118492 0.026602 -0.054990 0.004770 -0.034322 -0.176501 -0.090898 0.024281 0.066616 10.954789 16.077852 4.557974 2.380133 7.816050 1.076651 8.970466 0.000001 180 O 18.786609 6.974047 11.981817 -0.657494 35.695613 0.52765774E+03 0.12645404E+05 8.590063 7.051318 0.416218 2.144254 0.998183 29.330172 77.376709 0.723279 0.353362 -1.141698 -0.097392 0.045476 -0.022072 0.109729 -0.028545 -0.026288 0.003292 -0.102456 0.189142 -0.094045 0.024909 0.069135 10.194672 8.442236 1.223214 2.958221 6.386040 0.253281 15.755742 -0.000000 181 O 19.819886 9.574980 12.565928 -0.566380 34.080738 0.49781135E+03 0.11731753E+05 8.366852 6.895113 0.394217 2.182878 0.997523 27.206217 70.661949 0.725703 0.358137 -1.140392 -0.042848 0.046518 -0.008137 0.063766 0.069389 -0.022312 0.010233 0.035833 0.164023 -0.102038 0.037926 0.064113 9.830035 7.969202 1.283756 2.095980 13.168733 3.927964 8.352170 0.000002 182 O 21.529315 10.064925 13.839053 -0.778783 57.106643 0.85461083E+03 0.23126706E+05 11.918658 9.146248 -0.056677 1.952812 0.999282 32.870551 92.433101 0.616612 0.367070 -1.129816 -0.099084 0.022109 -0.050985 0.113604 -0.001502 -0.055054 -0.069782 0.099651 0.143829 -0.110262 0.000442 0.109821 15.717109 20.536796 -8.301052 4.876374 15.239224 -3.452203 11.375308 0.000000 183 O 6.311320 9.047115 11.428464 -0.670335 43.293116 0.65885939E+03 0.16696083E+05 9.935093 8.038727 0.079908 2.043673 0.997195 29.807908 80.942567 0.657160 0.367801 -1.129982 0.029699 0.092953 -0.029146 0.101842 -0.038072 0.031259 0.003520 0.012355 -0.187908 -0.073771 0.000307 0.073464 12.108742 17.532083 4.787440 -3.411184 9.030032 -1.725758 9.764111 0.000000 184 O 7.949002 9.880511 12.725206 -0.671087 40.860967 0.62080511E+03 0.15500848E+05 9.526687 7.772450 0.179311 2.075667 0.997334 29.616912 79.854153 0.672224 0.364915 -1.132111 0.029716 -0.034070 -0.083353 0.094824 -0.051995 0.041646 0.006625 -0.018719 -0.065467 -0.070752 0.001139 0.069613 11.502694 7.866995 0.494838 0.141074 6.846388 -0.875008 19.794701 0.000000 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 0.000001 The total net atomic charge of the unit cell is -0.000000 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= 1037508 The rms potential error without charges in kcal/mol is= 4.69867 The rms potential error with partial charges in kcal/mol is= 1.42219 The RRMSE value at monopole order= 0.30268 The rms potential error with partial charges and cloud penetration in kcal/mol is= 1.42534 The RRMSE value at monopole order with cloud penetration is= 0.30335 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.33657 The RRMSE value at dipole order= 0.07163 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.32976 The RRMSE value at dipole order with cloud penetration= 0.07018 ****************************************************** 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.