122 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 9.779200 0.000000 0.000000 }, { 3.707085 10.709653 0.000000 }, { 1.307559 5.021862 15.054733 }] La 6.056530 5.611679 13.789232 1.914379 La 13.719529 15.342988 14.109597 1.937777 H 10.223227 10.066509 6.804739 0.085086 H 9.103280 11.632740 8.671526 0.119162 H 9.302491 13.039229 10.521753 0.108183 H 13.228140 12.721249 10.493149 0.114663 H 13.064409 11.292240 8.668515 0.103523 H 10.587707 12.358015 5.997806 0.113682 H 11.563798 12.109348 4.796438 0.131383 H 10.306922 11.192121 4.987633 0.117474 H 12.374594 8.898295 8.054282 0.054792 H 9.067531 8.097502 7.653826 0.109763 H 7.632281 7.227301 9.350495 0.116206 H 10.550324 7.736553 12.061852 0.118888 H 11.938199 8.611309 10.401315 0.116725 H 11.683795 6.230155 7.199173 0.134050 H 2.870628 6.647834 6.036948 0.141574 H 3.134568 7.155302 7.497257 0.135479 H 6.385296 7.771149 5.510032 0.064868 H 9.055408 8.230011 5.100544 0.102697 H 10.610079 8.798186 3.573994 0.118370 H 7.992252 8.058153 0.668430 0.112855 H 6.507236 7.240177 2.207024 0.118682 H 5.054725 9.036497 4.057251 0.121003 H 4.060526 8.191473 3.187087 0.144325 H 3.799663 8.372775 4.722670 0.130565 H 6.093502 5.487690 5.856291 0.070813 H 9.032443 4.810790 3.945846 0.105557 H 9.171089 3.354643 2.161860 0.117428 H 5.164405 2.999304 2.345527 0.107822 H 5.126533 4.302109 4.186721 0.108086 H 8.361697 3.971213 6.533754 0.107765 H 9.076526 4.951661 7.527366 0.131393 H 7.528197 4.727271 7.625222 0.118456 H 1.543223 3.567998 5.976729 0.091027 H 10.397650 3.279206 8.623351 0.109873 H 10.634531 4.301209 10.691871 0.105181 H 4.765068 4.876435 9.960211 0.119335 H 4.527816 3.853361 7.891691 0.115793 H 1.864220 5.075694 4.897305 0.131928 H 3.049322 4.691410 3.944340 0.157589 H 1.819477 3.730136 4.093382 0.129887 H 4.939111 12.378462 6.864958 0.087489 H 7.914028 11.802871 4.683527 0.107262 H 7.845774 11.084740 2.482525 0.109688 H 13.601802 11.416079 2.560810 0.118976 H 10.117576 1.636731 4.659440 0.099127 H 5.753495 10.268843 7.292513 0.121064 H 7.114669 9.920098 6.596984 0.112288 H 7.060096 10.133698 8.149127 0.129101 C 10.945765 10.378656 7.339182 0.040561 C 11.089995 11.274750 8.490869 0.087859 C 9.939378 11.823447 9.031334 -0.154513 C 10.071788 12.679207 10.142374 -0.089170 C 11.245128 12.993629 10.670795 -0.036656 C 12.397564 12.496139 10.139363 -0.113065 C 12.284880 11.636330 9.041873 -0.155234 C 11.377824 13.987852 11.840548 0.651917 C 10.989573 11.687561 5.442286 -0.269662 C 11.471478 8.967869 7.717056 0.043805 C 10.606592 8.386764 8.835623 0.060178 C 9.370855 8.023504 8.530012 -0.158837 C 8.492265 7.511298 9.559755 -0.110848 C 8.964351 7.453148 10.881561 -0.042515 C 10.239470 7.820122 11.188678 -0.094381 C 11.080142 8.321455 10.190549 -0.150689 C 8.033660 6.879497 11.929370 0.640837 C 2.459207 6.936585 6.854420 -0.278466 C 6.573842 7.117983 4.826547 0.065095 C 7.593172 7.635980 3.801320 0.075936 C 8.855311 8.156313 4.195754 -0.146123 C 9.760635 8.541490 3.292470 -0.096619 C 9.456689 8.564565 1.958621 -0.032429 C 8.217526 8.068731 1.570209 -0.087384 C 7.317831 7.594197 2.494569 -0.135984 C 10.377487 9.101070 0.943932 0.605731 C 4.476821 8.270388 4.049723 -0.250656 C 6.886626 5.744231 5.370023 0.059672 C 7.065226 4.676050 4.251457 0.074098 C 8.259424 4.399470 3.634213 -0.149537 C 8.351455 3.528855 2.565327 -0.105260 C 7.163312 2.908378 2.098630 -0.053794 C 5.968632 3.306377 2.697808 -0.081927 C 5.939250 4.121169 3.772716 -0.141161 C 7.222315 1.960714 0.978558 0.645727 C 8.273649 4.791427 7.024538 -0.260705 C 2.142960 3.064910 6.545798 -0.001836 C 2.549237 3.464786 8.052777 0.084742 C 1.449000 3.598852 8.891325 -0.173266 C 1.591336 4.211351 10.130330 -0.100406 C 2.833910 4.689783 10.530786 -0.053393 C 3.933170 4.555717 9.692237 -0.087492 C 3.791811 3.943218 8.453233 -0.136861 C 2.955354 5.275724 11.905283 0.652149 C 2.391244 4.346462 4.554057 -0.275787 C 5.828396 12.286387 6.524721 0.026319 C 5.927758 11.893404 4.996666 0.074412 C 7.091145 11.679764 4.269522 -0.138937 C 7.057131 11.284660 2.934167 -0.111782 C 5.820116 11.191010 2.277781 -0.070516 C 4.658009 11.506319 2.959761 -0.099421 C 4.791346 11.959485 4.260489 -0.162853 C 5.720350 10.612027 0.879196 0.673413 C 6.702688 10.418512 7.304556 -0.273414 O 10.293802 14.507683 12.233476 -0.627760 O 12.485319 14.200019 12.271113 -0.631768 O 11.754813 10.808791 6.243198 -0.223039 O 6.854895 7.003544 11.768285 -0.589345 O 8.553490 6.300517 12.903412 -0.699456 O 11.370117 8.176966 6.578918 -0.212723 O 11.658248 9.061666 1.127600 -0.621794 O 11.259105 14.600457 14.890636 -0.679574 O 5.254434 7.072912 4.322214 -0.249855 O 8.289948 1.527529 0.566058 -0.581502 O 6.056243 1.606170 0.496806 -0.705196 O 8.065843 5.841274 6.139320 -0.191939 O 1.901118 5.437347 12.563175 -0.655356 O 4.110880 5.631764 12.295200 -0.646162 O 3.067777 3.656051 5.675634 -0.218915 O 6.780430 10.483737 0.215283 -0.676794 O 4.634298 10.288516 0.471213 -0.623793 O 6.955679 11.762152 7.129922 -0.144981 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 La 6.056530 5.611679 13.789232 1.914379 234.477290 0.57471556E+04 0.23430746E+06 27.176974 22.251576 1.215196 1.978239 0.999846 104.728696 290.783779 0.465022 0.323072 -1.246819 -0.040396 -0.027442 0.014424 0.050921 -0.036443 0.022522 0.025387 -0.333031 -0.174739 -0.148448 -0.053150 0.201598 32.294211 36.742377 3.158214 -0.883223 20.000187 0.562571 40.140068 0.000022 2 La 13.719529 15.342988 14.109597 1.937777 225.210653 0.54584372E+04 0.21929799E+06 26.325657 21.574010 1.423802 2.043110 0.999834 102.913332 282.017038 0.476777 0.319760 -1.252255 0.035337 0.019176 -0.003779 0.040382 -0.052436 0.002559 0.019419 -0.320841 -0.238930 -0.129588 -0.080224 0.209813 31.399141 34.781416 2.014378 -1.068559 19.246952 -0.202344 40.169054 0.000013 3 H 10.223227 10.066509 6.804739 0.085086 1.035059 0.78986602E+01 0.78431964E+02 1.771299 1.699739 -1.178725 2.296955 0.993759 4.004103 11.823845 0.449701 1.371647 -0.686651 -0.013575 -0.028405 -0.044907 0.054843 0.008669 0.008827 0.002649 -0.004947 0.024453 -0.014583 -0.000227 0.014810 1.825616 1.877863 0.202347 0.276686 1.856304 -0.003889 1.742682 -0.000001 4 H 9.103280 11.632740 8.671526 0.119162 1.011061 0.73094247E+01 0.70807386E+02 1.713285 1.618182 -1.216002 2.307244 0.995099 3.641405 10.436386 0.470661 1.343392 -0.693942 -0.033085 -0.006948 -0.011994 0.035871 0.003279 -0.002769 0.012918 0.015591 0.001652 -0.018093 0.008172 0.009921 1.753052 2.228767 0.134254 0.401937 1.483549 0.148992 1.546839 -0.000001 5 H 9.302491 13.039229 10.521753 0.108183 1.198641 0.89193764E+01 0.89423882E+02 1.816938 1.711288 -1.102331 2.349901 0.996824 3.542649 9.822480 0.496186 1.231240 -0.720240 -0.031917 0.011913 0.016727 0.037953 0.001405 -0.005062 0.006162 0.023503 -0.014623 -0.014241 -0.001209 0.015450 1.847106 2.183480 -0.384658 -0.239656 1.677034 0.250316 1.680805 -0.000001 6 H 13.228140 12.721249 10.493149 0.114663 1.222336 0.90020015E+01 0.90285259E+02 1.823773 1.705338 -1.232712 2.292362 0.995275 3.542273 9.761189 0.504098 1.211471 -0.724564 0.033841 0.009028 0.014036 0.037733 -0.004955 0.003781 0.004659 0.017653 -0.023280 -0.012650 -0.001651 0.014301 1.867229 2.297840 0.352930 0.245360 1.633302 0.182211 1.670547 -0.000001 7 H 13.064409 11.292240 8.668515 0.103523 1.116875 0.83678696E+01 0.83093434E+02 1.770984 1.685091 -1.153952 2.322757 0.995704 3.639272 10.252933 0.484721 1.272515 -0.709798 0.029059 -0.012336 -0.010476 0.033262 -0.001978 0.002634 0.011770 0.022448 -0.021786 -0.019508 0.004322 0.015186 1.803396 2.152826 -0.161594 -0.346990 1.655037 0.202790 1.602325 -0.000002 8 H 10.587707 12.358015 5.997806 0.113682 0.999915 0.78345593E+01 0.77142120E+02 1.704195 1.675186 -1.030095 2.382367 0.997436 3.684509 10.610301 0.463112 1.343207 -0.694687 -0.008270 0.011733 0.017076 0.022308 -0.006839 0.002282 0.001355 0.000747 0.012669 -0.009439 0.004006 0.005433 1.710264 1.531221 -0.237581 -0.161627 1.957039 0.249764 1.642533 -0.000003 9 H 11.563798 12.109348 4.796438 0.131383 0.946495 0.66571739E+01 0.63333205E+02 1.689190 1.576450 -1.089193 2.373782 0.995680 3.594728 10.387601 0.459900 1.399915 -0.683209 0.016600 0.004534 -0.016531 0.023862 -0.003977 -0.004236 -0.002043 0.009682 -0.003712 -0.007635 -0.000518 0.008153 1.747791 1.832293 0.304177 -0.438276 1.630334 -0.385735 1.780746 -0.000002 10 H 10.306922 11.192121 4.987633 0.117474 0.902499 0.66156900E+01 0.62395379E+02 1.593195 1.539618 -0.814512 2.491440 0.999028 3.471164 9.758054 0.483333 1.343638 -0.695175 -0.011087 -0.017164 -0.010106 0.022796 -0.001152 0.005057 -0.002978 -0.010843 -0.011329 -0.008828 0.000242 0.008586 1.619137 1.785010 0.324263 0.331700 1.576790 0.166512 1.495612 -0.000002 11 H 12.374594 8.898295 8.054282 0.054792 1.313280 0.11144871E+02 0.11857161E+03 1.957775 1.926619 -1.114435 2.317806 0.994777 4.023951 11.632427 0.460949 1.248958 -0.715030 0.035954 -0.011407 0.013472 0.040053 -0.003455 0.000974 0.002670 0.009997 0.007240 -0.008053 0.003174 0.004880 1.974190 2.271957 -0.061289 0.073834 1.959581 0.060433 1.691030 -0.000002 12 H 9.067531 8.097502 7.653826 0.109763 1.011328 0.74623839E+01 0.73126903E+02 1.745618 1.657761 -1.429675 2.193855 0.992694 3.917452 11.528907 0.452594 1.381013 -0.684808 -0.010612 0.002698 -0.030615 0.032514 0.004684 0.005949 -0.009119 0.013998 0.020196 -0.016567 0.004085 0.012482 1.783081 1.607351 0.026342 0.276490 1.527483 -0.096823 2.214410 -0.000002 13 H 7.632281 7.227301 9.350495 0.116206 1.047749 0.76986535E+01 0.74462854E+02 1.670837 1.599302 -0.883771 2.460494 0.999123 3.352468 9.156317 0.508281 1.245884 -0.717476 -0.037446 -0.012892 -0.010377 0.040940 0.009677 0.009184 -0.003020 0.021351 0.011985 -0.018243 0.001157 0.017087 1.687114 2.049573 0.263168 0.136103 1.476626 0.009855 1.535143 -0.000003 14 H 10.550324 7.736553 12.061852 0.118888 1.162877 0.85761294E+01 0.85051675E+02 1.783400 1.681642 -1.042224 2.389629 0.997565 3.395689 9.331098 0.499468 1.236536 -0.720241 0.016423 -0.004607 0.035562 0.039441 0.006470 0.005037 0.002157 0.024057 0.030384 -0.018749 0.003910 0.014839 1.825137 1.552352 -0.031472 0.228582 1.488801 -0.187491 2.434259 -0.000001 15 H 11.938199 8.611309 10.401315 0.116725 1.085191 0.82621051E+01 0.80892623E+02 1.681664 1.636404 -0.843567 2.479068 0.999402 3.292447 8.887130 0.514715 1.215406 -0.725893 0.033165 0.010924 0.014490 0.037805 0.007293 0.005706 -0.003311 0.023928 0.026929 -0.019312 0.005121 0.014191 1.670820 1.983103 0.251158 0.116082 1.534683 -0.021883 1.494674 -0.000002 16 H 11.683795 6.230155 7.199173 0.134050 0.889327 0.65884486E+01 0.62622474E+02 1.626776 1.575874 -1.079954 2.378491 0.995660 3.610050 10.484720 0.455898 1.413485 -0.680416 -0.015750 -0.016961 0.006333 0.023997 0.003163 -0.000294 -0.002358 0.006191 -0.022077 -0.008029 -0.000169 0.008198 1.656674 1.583208 0.335640 -0.165444 2.023008 -0.175311 1.363805 -0.000001 17 H 2.870628 6.647834 6.036948 0.141574 0.898793 0.63861101E+01 0.60041901E+02 1.621117 1.537627 -1.096753 2.377118 0.996242 3.497543 10.001323 0.469236 1.388344 -0.685591 0.009938 -0.007952 -0.021581 0.025054 -0.005824 0.000672 -0.000547 -0.001689 0.024256 -0.009929 0.001727 0.008201 1.656018 1.537024 -0.110252 -0.403145 1.570953 0.283449 1.860076 -0.000001 18 H 3.134568 7.155302 7.497257 0.135479 0.989270 0.78254727E+01 0.76265028E+02 1.641525 1.636285 -0.882817 2.468992 0.999147 3.350505 9.291020 0.489838 1.283035 -0.709744 0.015773 0.005518 0.014480 0.022111 -0.000774 0.005242 0.003052 -0.000819 -0.013240 -0.008252 0.003081 0.005171 1.627749 1.717935 0.038141 0.230193 1.590473 0.150173 1.574841 -0.000002 19 H 6.385296 7.771149 5.510032 0.064868 1.138325 0.91229810E+01 0.92641419E+02 1.800579 1.760288 -0.909678 2.416471 0.996884 3.849499 10.994973 0.473561 1.273685 -0.709085 -0.032859 0.030342 0.025123 0.051299 -0.009677 -0.011268 0.003757 0.002770 0.011571 -0.013471 -0.003832 0.017304 1.826009 1.650868 -0.159002 -0.052185 2.062018 0.366630 1.765141 -0.000002 20 H 9.055408 8.230011 5.100544 0.102697 1.032907 0.75204431E+01 0.73937913E+02 1.778008 1.669621 -1.433012 2.188574 0.992387 3.988868 11.809991 0.448186 1.390028 -0.682778 0.008902 0.004302 0.031832 0.033332 0.008195 -0.003869 0.005883 0.012057 0.036006 -0.017817 0.004110 0.013706 1.818265 1.576752 0.084204 0.244270 1.509753 0.048246 2.368290 -0.000002 21 H 10.610079 8.798186 3.573994 0.118370 0.969561 0.68843736E+01 0.65574920E+02 1.661495 1.567681 -0.998803 2.413330 0.997434 3.488260 9.852789 0.480342 1.338696 -0.695858 0.035612 0.006308 0.013194 0.038498 0.008337 0.004688 -0.000478 0.016523 -0.001481 -0.011959 -0.001292 0.013252 1.703978 2.172272 0.249285 0.238706 1.418509 0.051968 1.521151 -0.000002 22 H 7.992252 8.058153 0.668430 0.112855 1.134305 0.83901745E+01 0.82407225E+02 1.725567 1.641666 -0.967731 2.421435 0.998241 3.331079 8.985773 0.517704 1.204564 -0.728013 -0.013859 -0.001249 -0.039140 0.041540 0.008393 0.004610 0.004395 0.019284 0.035219 -0.018867 0.003079 0.015788 1.751126 1.467718 0.020473 0.106513 1.425754 -0.072832 2.359907 -0.000002 23 H 6.507236 7.240177 2.207024 0.118682 1.082726 0.82587936E+01 0.81013352E+02 1.693132 1.646000 -0.817844 2.489965 0.999677 3.315921 9.017462 0.507565 1.230196 -0.722261 -0.029838 -0.012697 -0.014838 0.035660 0.005509 0.011261 0.003168 0.013452 0.019296 -0.011971 -0.005675 0.017647 1.692565 2.027365 0.290688 0.093289 1.559600 0.034512 1.490731 -0.000001 24 H 5.054725 9.036497 4.057251 0.121003 0.963578 0.72685693E+01 0.70836502E+02 1.708526 1.645880 -1.344223 2.236716 0.993566 3.868243 11.392625 0.449696 1.397586 -0.682037 0.016204 0.015617 0.000393 0.022508 0.000249 0.005274 -0.002945 0.005731 -0.023579 -0.010292 0.001733 0.008559 1.741951 1.747566 0.400511 -0.029346 2.168567 -0.082554 1.309720 -0.000000 25 H 4.060526 8.191473 3.187087 0.144325 0.999679 0.74735579E+01 0.71915333E+02 1.652140 1.597982 -0.792123 2.520420 0.999705 3.235252 8.879450 0.496780 1.281291 -0.710844 -0.011393 -0.002262 -0.021958 0.024841 -0.004968 0.002190 0.004053 -0.012106 0.009721 -0.010353 0.002010 0.008343 1.656080 1.660686 -0.007827 0.376302 1.381754 -0.019142 1.925800 -0.000001 26 H 3.799663 8.372775 4.722670 0.130565 0.930415 0.65592249E+01 0.61672528E+02 1.621644 1.528256 -0.894149 2.460847 0.998918 3.415735 9.558120 0.487861 1.335275 -0.696914 -0.016975 0.000744 0.015326 0.022882 -0.002623 0.001194 -0.007261 -0.002483 0.015688 -0.006937 -0.003385 0.010323 1.671930 1.998161 -0.060924 -0.555386 1.356739 0.003305 1.660891 -0.000002 27 H 6.093502 5.487690 5.856291 0.070813 1.156427 0.92786439E+01 0.94997931E+02 1.848633 1.797964 -1.157684 2.313018 0.994597 3.926280 11.407333 0.457897 1.306497 -0.701799 -0.039275 -0.009193 0.017473 0.043959 0.003524 -0.003598 0.004411 0.002226 0.014148 -0.008500 0.001326 0.007174 1.881858 2.135142 0.150679 -0.284567 1.761667 -0.143424 1.748764 -0.000002 28 H 9.032443 4.810790 3.945846 0.105557 1.030751 0.76594343E+01 0.74862656E+02 1.717411 1.642255 -1.084609 2.355496 0.996798 3.671455 10.474159 0.474594 1.320431 -0.698876 0.029841 0.016769 0.006354 0.034814 0.006309 -0.003698 0.005329 0.021791 -0.009642 -0.014375 -0.000118 0.014492 1.750621 2.079119 0.273953 0.274474 1.667574 0.181716 1.505171 -0.000001 29 H 9.171089 3.354643 2.161860 0.117428 1.171137 0.87843064E+01 0.87392658E+02 1.769964 1.685829 -1.021691 2.396646 0.997729 3.395271 9.258821 0.507444 1.213251 -0.725721 0.035542 -0.003351 -0.017850 0.039914 0.006274 -0.007613 0.005670 0.020791 -0.010979 -0.015552 -0.000360 0.015912 1.786493 2.150826 -0.214783 -0.269573 1.564969 0.154913 1.643683 -0.000000 30 H 5.164405 2.999304 2.345527 0.107822 1.209025 0.90921586E+01 0.91799653E+02 1.843906 1.740672 -1.102919 2.350500 0.996542 3.588151 10.056940 0.485438 1.249679 -0.715964 -0.032926 -0.007997 -0.013079 0.036320 -0.002595 0.001946 0.004251 0.020723 -0.018972 -0.011453 -0.002494 0.013947 1.877555 2.256151 0.370568 0.236353 1.699613 0.246062 1.676899 -0.000001 31 H 5.126533 4.302109 4.186721 0.108086 1.032842 0.73375863E+01 0.71517129E+02 1.761700 1.635663 -1.446829 2.186024 0.992380 3.908896 11.428675 0.459604 1.367306 -0.687327 -0.027829 0.003296 0.013313 0.031025 0.001956 0.001411 0.013102 0.022519 0.002125 -0.019957 0.007545 0.012412 1.829745 2.393803 -0.096903 -0.442619 1.539736 0.157207 1.555698 -0.000001 32 H 8.361697 3.971213 6.533754 0.107765 0.977660 0.73972846E+01 0.71781503E+02 1.675555 1.623873 -0.978946 2.400714 0.998179 3.669669 10.482768 0.472175 1.336790 -0.695681 0.002227 -0.014270 -0.014150 0.020219 -0.003038 -0.000763 -0.002107 -0.014742 0.010685 -0.009855 0.002635 0.007220 1.697221 1.416693 -0.115489 0.014631 2.118265 0.334172 1.556706 -0.000002 33 H 9.076526 4.951661 7.527366 0.131393 0.940929 0.66130745E+01 0.62667345E+02 1.668833 1.561350 -1.016909 2.406366 0.997087 3.532494 10.112789 0.467562 1.382384 -0.686917 0.020606 0.008161 0.010863 0.024683 0.006956 0.003191 -0.009107 -0.002765 -0.002223 -0.012927 0.002164 0.010764 1.726314 2.141957 0.080076 0.536200 1.414304 0.066007 1.622681 -0.000002 34 H 7.528197 4.727271 7.625222 0.118456 0.929295 0.69278846E+01 0.65317951E+02 1.554420 1.521783 -0.708196 2.539295 0.999938 3.286442 8.886144 0.518249 1.253534 -0.715785 -0.018258 0.005123 0.010854 0.021850 -0.009565 -0.003285 -0.004324 0.003093 -0.011317 -0.011573 -0.000008 0.011582 1.556937 1.759492 0.043831 -0.345926 1.312522 -0.073099 1.598798 -0.000003 35 H 1.543223 3.567998 5.976729 0.091027 1.110400 0.87154362E+01 0.88350200E+02 1.804631 1.742060 -1.329876 2.206155 0.995593 4.189284 12.339932 0.462721 1.305775 -0.697887 0.008068 0.030557 -0.048262 0.057690 -0.004580 0.009851 -0.003451 -0.022565 0.001492 -0.017255 0.002787 0.014468 1.838809 1.824300 -0.180080 0.114245 1.847510 -0.357715 1.844617 -0.000001 36 H 10.397650 3.279206 8.623351 0.109873 0.946446 0.68132550E+01 0.65162698E+02 1.666207 1.581747 -1.211205 2.301009 0.994603 3.739339 10.816796 0.465062 1.377053 -0.686365 -0.031248 -0.011819 -0.007108 0.034156 0.000495 0.000917 0.010420 0.014907 0.006465 -0.014898 0.005955 0.008944 1.709022 2.109795 0.301057 0.156859 1.508398 0.096146 1.508874 -0.000001 37 H 10.634531 4.301209 10.691871 0.105181 1.062978 0.77034076E+01 0.75999826E+02 1.795070 1.677232 -1.326427 2.237318 0.994441 3.938115 11.583383 0.453359 1.369413 -0.687077 -0.032136 0.005541 0.015801 0.036237 -0.000317 -0.001279 0.005193 0.022670 -0.012855 -0.012489 -0.001102 0.013591 1.852255 2.138295 0.013169 -0.473191 1.483908 0.136529 1.934562 -0.000000 38 H 4.765068 4.876435 9.960211 0.119335 1.061379 0.76624228E+01 0.74782123E+02 1.747739 1.641052 -1.071528 2.377517 0.996867 3.544581 10.053304 0.476173 1.317984 -0.700294 0.036984 0.013926 0.011670 0.041205 0.007458 -0.003558 0.004951 0.020120 -0.015230 -0.013880 -0.001357 0.015237 1.792680 2.273507 0.226849 0.266486 1.498685 0.130176 1.605849 -0.000001 39 H 4.527816 3.853361 7.891691 0.115793 1.006193 0.73459320E+01 0.71228525E+02 1.708975 1.623732 -1.077565 2.369823 0.996749 3.618711 10.366179 0.469338 1.345901 -0.693825 0.028549 -0.007435 -0.020191 0.035749 0.004044 -0.006917 0.010714 0.017654 0.000755 -0.017982 0.005189 0.012793 1.744894 2.054979 -0.088548 -0.393684 1.430715 0.075453 1.748988 -0.000002 40 H 1.864220 5.075694 4.897305 0.131928 0.918448 0.65946301E+01 0.61722612E+02 1.573962 1.507869 -0.776993 2.516804 0.999663 3.287060 9.001376 0.506156 1.292909 -0.706724 -0.011587 0.019987 0.008428 0.024592 -0.008922 -0.001313 -0.000967 -0.008980 0.025810 -0.014405 0.005681 0.008724 1.611273 1.510707 -0.325523 -0.117192 1.976448 0.226742 1.346665 -0.000001 41 H 3.049322 4.691410 3.944340 0.157589 0.971790 0.67364704E+01 0.62856497E+02 1.599629 1.498185 -0.746875 2.555458 0.999921 3.024009 8.044608 0.525362 1.249482 -0.718797 0.017832 0.008608 -0.018040 0.026787 -0.004296 -0.000504 -0.008126 0.007217 0.013745 -0.011589 0.002218 0.009371 1.643354 1.933448 0.270392 -0.441279 1.461891 -0.206407 1.534724 -0.000002 42 H 1.819477 3.730136 4.093382 0.129887 0.990425 0.73784495E+01 0.71050288E+02 1.652013 1.592410 -0.982864 2.414760 0.998319 3.432490 9.545187 0.493548 1.288772 -0.707041 -0.011284 -0.014164 -0.013749 0.022737 -0.000048 0.006482 -0.005175 -0.004175 0.013249 -0.008550 -0.001467 0.010017 1.676901 1.668980 0.367081 0.254877 1.852991 0.259480 1.508731 -0.000001 43 H 4.939111 12.378462 6.864958 0.087489 1.097748 0.85151017E+01 0.86146495E+02 1.834470 1.759542 -1.422647 2.190933 0.991940 4.107856 12.239290 0.444035 1.363455 -0.687761 -0.039071 0.036922 0.008981 0.054502 -0.014118 0.002201 0.000921 0.024761 0.021979 -0.022543 0.007100 0.015443 1.881961 2.215696 -0.001273 -0.335872 1.784675 0.061147 1.645514 -0.000001 44 H 7.914028 11.802871 4.683527 0.107262 0.960876 0.71078946E+01 0.68728442E+02 1.685810 1.618431 -1.216726 2.296834 0.994734 3.779635 11.006113 0.458387 1.381906 -0.685517 0.031393 0.012303 0.012169 0.035847 0.003768 0.001586 0.003791 0.023557 0.005181 -0.014017 0.002040 0.011977 1.718596 2.176864 0.087931 0.320901 1.410859 0.060888 1.568064 -0.000002 45 H 7.845774 11.084740 2.482525 0.109688 1.017114 0.74842788E+01 0.73622382E+02 1.775921 1.680440 -1.363461 2.230057 0.992626 3.932834 11.713981 0.440067 1.414904 -0.678569 0.034344 -0.009539 -0.014699 0.038556 -0.000329 -0.001154 0.007334 0.028467 -0.006947 -0.016793 0.001302 0.015491 1.818621 2.169161 -0.155303 -0.376470 1.545763 0.149038 1.740941 0.000000 46 H 13.601802 11.416079 2.560810 0.118976 1.004241 0.71200382E+01 0.68859703E+02 1.738871 1.622521 -1.214462 2.306536 0.995454 3.699945 10.767200 0.456766 1.386530 -0.685100 -0.036508 -0.009560 -0.012003 0.039602 0.002752 -0.002361 0.003138 0.024574 -0.011136 -0.012118 -0.002553 0.014671 1.799814 2.274837 -0.016199 0.400499 1.433165 0.064052 1.691441 0.000000 47 H 10.117576 1.636731 4.659440 0.099127 0.971383 0.70740962E+01 0.68363894E+02 1.704402 1.618441 -1.174961 2.314545 0.994099 3.803560 11.095886 0.456453 1.388525 -0.684261 -0.025189 0.015255 0.013122 0.032239 -0.004052 -0.000313 0.011127 0.014019 0.013866 -0.016040 0.004482 0.011558 1.753683 2.150026 -0.256203 -0.262037 1.548416 0.181547 1.562608 -0.000001 48 H 5.753495 10.268843 7.292513 0.121064 1.009975 0.75535328E+01 0.72607663E+02 1.627562 1.574974 -0.906031 2.442980 0.999232 3.348640 9.074699 0.517423 1.231481 -0.720604 -0.023745 0.000533 -0.000434 0.023755 0.001722 0.001150 0.001378 -0.004420 -0.029156 -0.009913 0.002091 0.007822 1.649034 2.198712 0.074657 -0.000682 1.480612 -0.035869 1.267777 -0.000002 49 H 7.114669 9.920098 6.596984 0.112288 0.961113 0.71188136E+01 0.68586953E+02 1.673916 1.605948 -1.008490 2.393393 0.997161 3.659126 10.498693 0.467935 1.358585 -0.691185 0.013948 -0.005292 -0.016195 0.022019 0.003525 -0.009562 -0.001202 -0.006950 -0.006579 -0.012020 0.002456 0.009564 1.700001 1.560530 -0.303536 -0.238565 1.806102 0.370239 1.733371 -0.000001 50 H 7.060096 10.133698 8.149127 0.129101 1.069994 0.76554056E+01 0.73504831E+02 1.673243 1.572279 -0.824061 2.493700 0.999443 3.216450 8.585468 0.526788 1.210939 -0.726879 0.009438 -0.001035 0.021921 0.023889 0.005719 0.003390 0.004247 -0.012849 0.006956 -0.010015 -0.000677 0.010692 1.709326 1.601882 -0.205751 0.421208 1.546783 -0.344975 1.979313 -0.000002 51 C 10.945765 10.378656 7.339182 0.040561 29.489803 0.38108750E+03 0.87204941E+04 8.586635 6.661890 -0.514593 1.853816 0.997435 27.209610 78.678864 0.612898 0.436718 -1.045413 0.042708 0.026755 -0.014967 0.052572 -0.000652 -0.011059 -0.026725 -0.006535 0.028019 -0.026526 -0.006367 0.032893 10.190689 5.726080 0.783974 0.121660 13.839912 0.835107 11.006075 0.000000 52 C 11.089995 11.274750 8.490869 0.087859 32.610609 0.41817846E+03 0.97533386E+04 9.077930 6.976859 -0.345438 1.902631 0.998873 26.893546 77.448407 0.601624 0.436505 -1.049904 0.013806 -0.017048 -0.007349 0.023135 -0.003869 -0.005273 0.013088 -0.043095 0.052076 -0.030950 0.001840 0.029110 10.472932 9.529934 0.396794 0.502898 11.232558 5.799357 10.656306 -0.000000 53 C 9.939378 11.823447 9.031334 -0.154513 32.947612 0.45774765E+03 0.10930814E+05 8.989039 7.195028 0.110475 2.010186 0.998599 29.883962 87.354925 0.604797 0.424102 -1.056479 -0.001216 0.013536 0.033207 0.035881 0.010887 0.006512 -0.002828 0.020545 -0.017693 -0.015155 -0.003749 0.018904 9.962186 10.306491 -0.786350 0.405106 9.559144 4.841207 10.020922 -0.000003 54 C 10.071788 12.679207 10.142374 -0.089170 31.537802 0.40564955E+03 0.94279274E+04 8.784977 6.816657 -0.071799 1.953577 0.999622 29.161947 84.961037 0.613504 0.429559 -1.049820 0.015549 -0.024667 -0.017774 0.034149 -0.008257 -0.021282 -0.011209 0.007818 -0.025374 -0.029496 0.006800 0.022696 9.831624 10.270042 0.365466 1.445568 8.839623 4.935842 10.385208 -0.000004 55 C 11.245128 12.993629 10.670795 -0.036656 34.504136 0.41188587E+03 0.94846171E+04 9.137542 6.706185 0.128018 2.048164 0.999351 26.887413 74.712197 0.649617 0.409454 -1.076461 -0.002100 -0.035290 -0.035111 0.049825 -0.002202 -0.007132 -0.008677 -0.003107 -0.003787 -0.012604 0.002369 0.010235 10.889264 10.601647 0.524469 0.916183 9.647735 6.290149 12.418411 0.000000 56 C 12.397564 12.496139 10.139363 -0.113065 32.287542 0.42130909E+03 0.98670088E+04 8.883069 6.915237 0.019358 1.978698 0.999692 29.457580 85.638634 0.614436 0.425642 -1.054151 -0.016137 -0.011415 -0.013194 0.023765 0.008884 0.012522 -0.016002 0.002125 -0.042008 -0.029154 0.012993 0.016161 9.934497 10.358811 0.505355 -0.142224 9.194437 4.948631 10.250243 -0.000002 57 C 12.284880 11.636330 9.041873 -0.155234 33.649559 0.45151825E+03 0.10764757E+05 9.132371 7.155621 0.009655 1.970008 0.999526 30.248380 88.875876 0.604125 0.425256 -1.053842 -0.018669 0.020371 0.025963 0.037915 -0.018477 -0.012218 0.003007 0.017273 -0.055079 -0.022520 -0.009876 0.032397 10.264475 10.466323 1.713181 1.095311 10.097203 5.178515 10.229901 -0.000003 58 C 11.377824 13.987852 11.840548 0.651917 21.695289 0.23196706E+03 0.47199236E+04 7.225280 5.442342 -0.104637 2.035251 0.999223 21.620221 60.247388 0.628667 0.478825 -1.014850 0.009193 0.047334 0.058302 0.075658 0.015678 -0.024881 -0.099299 -0.061765 0.021167 -0.084000 -0.038151 0.122151 8.428819 8.496643 0.030202 0.476207 7.253622 4.153426 9.536193 -0.000002 59 C 10.989573 11.687561 5.442286 -0.269662 24.294958 0.38754939E+03 0.89085254E+04 7.231804 6.445945 0.149437 2.024091 0.997746 30.196839 87.604261 0.662750 0.402048 -1.066920 0.053730 -0.067999 0.044134 0.097256 -0.031350 0.009040 -0.021739 -0.010600 0.031072 -0.038218 -0.004347 0.042565 7.641933 6.703360 0.071941 0.228539 8.116060 -2.006254 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11.211938 11.690393 -0.569768 0.476813 6.303012 3.718849 15.642408 0.000000 101 C 4.658009 11.506319 2.959761 -0.099421 32.873767 0.44571257E+03 0.10619219E+05 9.106157 7.197711 -0.113985 1.941123 0.999093 29.788319 88.230874 0.589798 0.435878 -1.044679 0.011089 -0.012812 0.026855 0.031754 0.015796 0.005218 -0.007637 -0.000246 -0.056447 -0.023656 -0.001622 0.025278 10.129662 11.379132 -0.943611 0.130133 6.306181 2.992498 12.703672 -0.000000 102 C 4.791346 11.959485 4.260489 -0.162853 32.894392 0.45914462E+03 0.11025750E+05 9.062111 7.267717 -0.077862 1.946329 0.998342 30.537098 90.940479 0.591248 0.431398 -1.046906 0.004723 -0.009873 -0.036584 0.038186 0.017873 -0.030868 0.012848 0.004897 -0.067900 -0.047514 0.012165 0.035349 10.011425 11.009261 -0.552775 1.790612 6.634817 3.089041 12.390197 -0.000004 103 C 5.720350 10.612027 0.879196 0.673413 22.622452 0.22600544E+03 0.45912635E+04 7.481197 5.432719 -0.288091 1.976620 0.998884 21.775554 61.611559 0.615667 0.489719 -1.004218 0.000656 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0.13152878E+05 8.657712 7.243911 0.342170 2.148572 0.996994 28.311807 74.908612 0.702013 0.361292 -1.135694 -0.052042 -0.011689 -0.048391 0.072019 0.028079 -0.001405 -0.073127 -0.012114 0.013596 -0.074607 -0.007591 0.082198 9.621184 11.541955 2.422047 2.884654 7.089319 2.543831 10.232278 -0.000002 107 O 11.754813 10.808791 6.243198 -0.223039 26.380459 0.39970057E+03 0.89182939E+04 7.105970 6.196698 0.428431 2.239448 0.999606 23.543889 59.536863 0.761977 0.360261 -1.138494 -0.228579 0.071230 0.009458 0.239607 -0.038230 -0.017013 -0.179713 -0.028806 0.321350 -0.175814 -0.052370 0.228184 7.730345 6.139714 -0.123279 -0.741589 7.777545 -3.569479 9.273778 -0.000005 108 O 6.854895 7.003544 11.768285 -0.589345 29.259419 0.43518036E+03 0.99361807E+04 7.425874 6.386355 0.569855 2.232264 0.997935 27.236173 70.075970 0.763287 0.351454 -1.143532 0.026348 0.010860 -0.043485 0.051991 -0.002259 0.015111 0.073081 0.008432 -0.105746 -0.089603 0.022389 0.067215 7.917139 12.043805 0.346395 -0.298252 5.346739 -0.948655 6.360874 -0.000004 109 O 8.553490 6.300517 12.903412 -0.699456 47.824044 0.73351527E+03 0.19091054E+05 10.564685 8.484690 -0.018684 2.005135 0.995158 30.534338 83.994923 0.639427 0.368039 -1.129942 0.000388 0.072338 -0.049048 0.087399 -0.010731 0.037776 0.036643 -0.108673 0.046220 -0.082085 0.010027 0.072058 12.464825 8.785286 -0.868681 1.371468 9.683401 -5.441436 18.925787 -0.000002 110 O 11.370117 8.176966 6.578918 -0.212723 27.057347 0.41040184E+03 0.91930339E+04 7.251734 6.288311 0.398799 2.247460 0.999087 23.156491 58.159783 0.756774 0.361318 -1.140719 0.099765 -0.049502 0.176622 0.208803 -0.144568 0.035957 0.098972 -0.210794 -0.091814 -0.201169 -0.015379 0.216548 8.126464 5.943731 -2.544085 -0.490093 11.242204 2.253313 7.193459 -0.000003 111 O 11.658248 9.061666 1.127600 -0.621794 32.493210 0.50006636E+03 0.11773301E+05 7.935943 6.799069 0.714531 2.263040 0.998455 28.089561 72.418449 0.750469 0.346659 -1.152150 -0.026222 -0.010940 0.047883 0.055678 0.001254 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12.563175 -0.655356 44.161083 0.63584951E+03 0.15938267E+05 9.905202 7.829964 0.262706 2.112466 0.995908 29.192038 78.321779 0.675807 0.361573 -1.137106 0.060755 0.054280 -0.060414 0.101426 -0.026829 -0.026312 -0.034663 -0.028486 -0.142150 -0.073767 0.016410 0.057357 11.422845 14.814868 -1.349860 -5.332835 6.266317 0.810478 13.187351 -0.000003 118 O 4.110880 5.631764 12.295200 -0.646162 43.795527 0.59210271E+03 0.14567649E+05 9.841249 7.504924 0.335804 2.134238 0.996947 28.936083 76.709839 0.697890 0.356719 -1.141888 -0.057983 -0.002053 -0.057133 0.081428 0.006780 0.020361 -0.050494 -0.009858 -0.196275 -0.089935 0.031606 0.058329 11.575073 17.804618 1.843625 5.502356 6.175742 1.283482 10.744858 -0.000004 119 O 3.067777 3.656051 5.675634 -0.218915 25.695753 0.42449269E+03 0.96368377E+04 7.005871 6.466087 0.257647 2.193596 0.998400 23.694998 60.888530 0.730462 0.369355 -1.128861 -0.225207 -0.001649 -0.035199 0.227947 -0.004656 0.007843 -0.184227 -0.015618 0.341940 -0.169084 -0.065076 0.234160 7.275021 6.452949 0.754666 -0.868738 7.019158 -2.372849 8.352955 -0.000004 120 O 6.780430 10.483737 0.215283 -0.676794 45.122126 0.64868945E+03 0.16334594E+05 10.023579 7.885661 0.298685 2.119754 0.996085 29.432728 79.037611 0.676650 0.359477 -1.139248 -0.067698 -0.054599 0.051666 0.101161 -0.025245 -0.032362 -0.036985 -0.014795 -0.135185 -0.077314 0.026531 0.050783 11.568354 15.545497 -0.851734 -5.805085 6.042702 0.311201 13.116863 -0.000003 121 O 4.634298 10.288516 0.471213 -0.623793 41.296596 0.55144083E+03 0.13368744E+05 9.515465 7.303026 0.257641 2.123249 0.996000 28.349985 75.350801 0.696589 0.362692 -1.133696 0.065466 0.003366 0.049808 0.082329 -0.003676 0.009116 -0.049659 -0.051083 -0.189794 -0.081714 0.006087 0.075626 11.125274 16.876593 1.522987 5.161992 5.871477 1.031544 10.627750 -0.000002 122 O 6.955679 11.762152 7.129922 -0.144981 24.722909 0.35084042E+03 0.75863681E+04 6.850744 5.848594 0.295883 2.229815 0.998952 22.256836 55.629182 0.774742 0.365615 -1.132910 -0.167620 -0.142125 -0.062008 0.228344 -0.071558 0.063829 -0.105105 -0.157860 -0.336758 -0.161662 -0.046925 0.208586 7.537870 6.422551 -1.910061 1.720610 10.759845 -1.488086 5.431213 -0.000004 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is -0.000205 The total net atomic charge of the unit cell is 0.000002 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= 44570 The rms potential error without charges in kcal/mol is= 4.94996 The rms potential error with partial charges in kcal/mol is= 0.87072 The RRMSE value at monopole order= 0.17590 The rms potential error with partial charges and cloud penetration in kcal/mol is= 0.87600 The RRMSE value at monopole order with cloud penetration is= 0.17697 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.58081 The RRMSE value at dipole order= 0.11734 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.56996 The RRMSE value at dipole order with cloud penetration= 0.11514 ****************************************************** 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.