178 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 13.471300 0.000000 0.000000 }, { -6.735650 11.666488 0.000000 }, { 0.000000 0.000000 14.922000 }] La 6.735650 3.888907 2.530174 1.844546 La 0.000000 7.777581 4.930826 1.844545 La 0.000000 7.777581 12.391826 1.844548 La 6.735650 3.888907 9.991174 1.844545 Cu 3.367825 5.833244 0.000000 0.768172 Cu -3.367825 5.833244 0.000000 0.768173 Cu 6.735650 0.000000 0.000000 0.768186 Cu -3.367825 5.833244 7.461000 0.768178 Cu 3.367825 5.833244 7.461000 0.768171 Cu 6.735650 0.000000 7.461000 0.768185 H 3.082907 2.129134 14.587747 0.127097 H 2.229500 2.956288 0.692381 0.142310 H 3.204822 3.695943 12.109203 0.141673 H 4.346515 3.141785 13.029890 0.146203 H 2.020021 4.105437 13.786436 0.258002 H 7.038081 7.932045 14.587747 0.127097 H 8.181120 8.257540 0.692381 0.142313 H 8.334020 7.043059 12.109203 0.141673 H 7.283258 6.331403 13.029890 0.146201 H -4.190248 7.864380 13.786436 0.258004 H 10.085962 1.605309 14.587747 0.127092 H 9.796329 0.452660 0.692381 0.142309 H 8.668108 0.927486 12.109203 0.141672 H 8.577177 2.193300 13.029890 0.146199 H 2.170226 11.363159 13.786436 0.258002 H -3.652743 9.537354 7.795253 0.127096 H -4.506150 8.710200 6.768619 0.142310 H -3.530828 7.970545 10.273797 0.141674 H -2.389135 8.524703 9.353110 0.146204 H 8.755671 7.561051 8.596564 0.258003 H 0.302431 3.734443 7.795253 0.127097 H 1.445470 3.408948 6.768619 0.142314 H 1.598370 4.623429 10.273797 0.141673 H 0.547608 5.335085 9.353110 0.146201 H 2.545402 3.802108 8.596564 0.258003 H 3.350312 10.061179 7.795253 0.127093 H 3.060679 11.213828 6.768619 0.142310 H 1.932458 10.739002 10.273797 0.141672 H 1.841527 9.473188 9.353110 0.146199 H 8.905876 0.303329 8.596564 0.258002 H 3.652743 9.537354 0.334253 0.127097 H 4.506150 8.710200 14.229619 0.142311 H 3.530828 7.970545 2.812797 0.141673 H 2.389135 8.524703 1.892110 0.146203 H 4.715629 7.561051 1.135564 0.258002 H -0.302431 3.734443 0.334253 0.127097 H -1.445470 3.408948 14.229619 0.142314 H -1.598370 4.623429 2.812797 0.141674 H -0.547608 5.335085 1.892110 0.146201 H 10.925898 3.802108 1.135564 0.258004 H -3.350312 10.061179 0.334253 0.127092 H -3.060679 11.213828 14.229619 0.142310 H -1.932458 10.739002 2.812797 0.141672 H -1.841527 9.473188 1.892110 0.146199 H 4.565424 0.303329 1.135564 0.258002 H 10.388393 2.129134 7.126747 0.127096 H 11.241800 2.956288 8.153381 0.142310 H 10.266478 3.695943 4.648203 0.141674 H 9.124785 3.141785 5.568890 0.146204 H -2.020021 4.105437 6.325436 0.258003 H 6.433219 7.932045 7.126747 0.127097 H 5.290180 8.257540 8.153381 0.142314 H 5.137280 7.043059 4.648203 0.141673 H 6.188042 6.331403 5.568890 0.146201 H 4.190248 7.864380 6.325436 0.258004 H 3.385338 1.605309 7.126747 0.127093 H 3.674971 0.452660 8.153381 0.142310 H 4.803192 0.927486 4.648203 0.141672 H 4.894123 2.193300 5.568890 0.146199 H -2.170226 11.363159 6.325436 0.258002 C 4.250869 3.172118 0.996790 0.641044 C 3.019592 2.978454 0.129821 -0.235093 C 3.755798 3.896607 12.882163 -0.241453 C 4.584283 5.119255 12.589691 0.670852 C 7.357350 6.399069 0.996790 0.641045 C 7.805271 7.562218 0.129821 -0.235091 C 8.232311 6.465568 12.882163 -0.241454 C 8.876913 5.136755 12.589691 0.670847 C 8.598731 2.095301 0.996790 0.641055 C 9.382087 1.125816 0.129821 -0.235095 C 8.218840 1.304313 12.882163 -0.241452 C 6.745753 1.410478 12.589691 0.670833 C -2.484781 8.494370 6.464210 0.641044 C -3.716058 8.688034 7.331179 -0.235092 C -2.979852 7.769881 9.500837 -0.241452 C -2.151367 6.547233 9.793309 0.670854 C 0.621700 5.267419 6.464210 0.641046 C 1.069621 4.104270 7.331179 -0.235093 C 1.496661 5.200920 9.500837 -0.241454 C 2.141263 6.529733 9.793309 0.670845 C 1.863081 9.571187 6.464210 0.641055 C 2.646437 10.540672 7.331179 -0.235094 C 1.483190 10.362175 9.500837 -0.241452 C 0.010103 10.256010 9.793309 0.670832 C 2.484781 8.494370 13.925210 0.641044 C 3.716058 8.688034 14.792179 -0.235093 C 2.979852 7.769881 2.039837 -0.241453 C 2.151367 6.547233 2.332309 0.670852 C -0.621700 5.267419 13.925210 0.641045 C -1.069621 4.104270 14.792179 -0.235092 C -1.496661 5.200920 2.039837 -0.241454 C -2.141263 6.529733 2.332309 0.670846 C -1.863081 9.571187 13.925210 0.641055 C -2.646437 10.540672 14.792179 -0.235095 C -1.483190 10.362175 2.039837 -0.241452 C -0.010103 10.256010 2.332309 0.670833 C 9.220431 3.172118 8.457790 0.641044 C 10.451708 2.978454 7.590821 -0.235092 C 9.715502 3.896607 5.421163 -0.241452 C 8.887017 5.119255 5.128691 0.670854 C 6.113950 6.399069 8.457790 0.641046 C 5.666029 7.562218 7.590821 -0.235093 C 5.238989 6.465568 5.421163 -0.241454 C 4.594387 5.136755 5.128691 0.670845 C 4.872569 2.095301 8.457790 0.641054 C 4.089213 1.125816 7.590821 -0.235095 C 5.252460 1.304313 5.421163 -0.241452 C 6.725547 1.410478 5.128691 0.670832 N 2.885552 4.066938 14.063537 -0.280401 N 8.814945 7.134057 14.063537 -0.280402 N 8.506452 0.465493 14.063537 -0.280403 N -3.850098 7.599550 8.319463 -0.280404 N 2.079295 4.532431 8.319463 -0.280400 N 1.770802 11.200995 8.319463 -0.280402 N 3.850098 7.599550 0.858463 -0.280401 N -2.079295 4.532431 0.858463 -0.280401 N -1.770802 11.200995 0.858463 -0.280403 N 10.585748 4.066938 6.602537 -0.280404 N 4.656355 7.134057 6.602537 -0.280400 N 4.964848 0.465493 6.602537 -0.280402 O 4.570812 2.298298 1.835108 -0.600112 O 4.908268 4.238435 0.847868 -0.626903 O 4.522315 6.106240 13.361606 -0.524922 O 5.315775 5.105255 11.573652 -0.617235 O 6.440629 6.558900 1.835108 -0.600125 O 7.952108 5.296586 0.847868 -0.626890 O 9.762651 4.696928 13.361606 -0.524920 O 8.499043 4.510264 11.573652 -0.617221 O 9.195509 2.809290 1.835108 -0.600128 O 7.346573 2.131467 0.847868 -0.626913 O 5.921983 0.863320 13.361606 -0.524929 O 6.392132 2.050969 11.573652 -0.617195 O -2.164838 9.368190 5.625892 -0.600111 O -1.827382 7.428053 6.613132 -0.626904 O -2.213335 5.560248 9.021394 -0.524924 O -1.419875 6.561233 10.809348 -0.617236 O -0.295021 5.107588 5.625892 -0.600125 O 1.216458 6.369902 6.613132 -0.626890 O 3.027001 6.969560 9.021394 -0.524920 O 1.763393 7.156224 10.809348 -0.617221 O 2.459859 8.857198 5.625892 -0.600129 O 0.610923 9.535021 6.613132 -0.626913 O -0.813667 10.803168 9.021394 -0.524928 O -0.343518 9.615519 10.809348 -0.617196 O 2.164838 9.368190 13.086892 -0.600112 O 1.827382 7.428053 14.074132 -0.626903 O 2.213335 5.560248 1.560394 -0.524922 O 1.419875 6.561233 3.348348 -0.617235 O 0.295021 5.107588 13.086892 -0.600125 O -1.216458 6.369902 14.074132 -0.626890 O -3.027001 6.969560 1.560394 -0.524919 O -1.763393 7.156224 3.348348 -0.617220 O -2.459859 8.857198 13.086892 -0.600128 O -0.610923 9.535021 14.074132 -0.626913 O 0.813667 10.803168 1.560394 -0.524929 O 0.343518 9.615519 3.348348 -0.617195 O 8.900488 2.298298 9.296108 -0.600111 O 8.563032 4.238435 8.308868 -0.626904 O 8.948985 6.106240 5.900606 -0.524924 O 8.155525 5.105255 4.112652 -0.617236 O 7.030671 6.558900 9.296108 -0.600125 O 5.519192 5.296586 8.308868 -0.626890 O 3.708649 4.696928 5.900606 -0.524920 O 4.972257 4.510264 4.112652 -0.617220 O 4.275791 2.809290 9.296108 -0.600129 O 6.124727 2.131467 8.308868 -0.626913 O 7.549317 0.863320 5.900606 -0.524928 O 7.079168 2.050969 4.112652 -0.617195 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 6.735650 3.888907 2.530174 1.844546 227.146776 0.66484569E+04 0.28163922E+06 28.508498 25.628697 1.074424 1.918089 0.999964 109.158652 310.862059 0.390275 0.370479 -1.202584 0.000005 0.000047 -0.007275 0.007275 0.000013 0.000001 0.000062 0.000083 -0.014939 -0.004980 0.002447 0.002533 31.748285 26.934590 0.000404 0.000083 26.933989 -0.000050 41.376278 0.004937 2 La 0.000000 7.777581 4.930826 1.844545 227.146808 0.66484586E+04 0.28163932E+06 28.508504 25.628703 1.074424 1.918089 0.999964 109.158697 310.862235 0.390275 0.370479 -1.202584 0.000003 -0.000048 0.007273 0.007273 -0.000012 -0.000003 0.000063 0.000083 -0.014944 -0.004982 0.002448 0.002534 31.748291 26.934594 -0.000400 -0.000094 26.933993 -0.000040 41.376285 0.004920 3 La 0.000000 7.777581 12.391826 1.844548 227.146711 0.66484534E+04 0.28163902E+06 28.508484 25.628683 1.074424 1.918090 0.999964 109.158581 310.861738 0.390275 0.370479 -1.202584 -0.000005 -0.000046 0.007275 0.007275 0.000013 0.000002 0.000062 0.000080 -0.014933 -0.004978 0.002447 0.002531 31.748271 26.934575 0.000404 0.000083 26.933975 -0.000051 41.376262 0.004995 4 La 6.735650 3.888907 9.991174 1.844545 227.146756 0.66484565E+04 0.28163921E+06 28.508502 25.628700 1.074421 1.918089 0.999964 109.158676 310.862173 0.390275 0.370479 -1.202584 -0.000004 0.000048 -0.007274 0.007274 -0.000011 -0.000003 0.000063 0.000081 -0.014937 -0.004979 0.002448 0.002532 31.748288 26.934591 -0.000399 -0.000093 26.933991 -0.000040 41.376284 0.004961 5 Cu 3.367825 5.833244 0.000000 0.768172 57.348462 0.11334286E+04 0.31449339E+05 12.591365 11.422044 1.436940 2.385942 0.995151 41.259505 101.240721 0.511404 0.431643 -1.135529 -0.000000 -0.000000 0.000000 0.000000 0.000777 -0.070309 -0.048982 0.035068 0.080369 -0.079840 -0.018459 0.098299 14.068069 11.565058 -4.226975 -3.042250 15.957734 3.037718 14.681415 0.745757 6 Cu -3.367825 5.833244 0.000000 0.768173 57.348492 0.11334287E+04 0.31449324E+05 12.591320 11.422002 1.437011 2.385962 0.995151 41.259639 101.240815 0.511408 0.431640 -1.135532 -0.000000 0.000000 -0.000000 0.000000 0.014793 -0.007261 0.085380 -0.018889 0.080375 -0.079835 -0.018467 0.098301 14.068010 18.520211 0.211377 4.151780 9.002517 1.115776 14.681304 0.745746 7 Cu 6.735650 0.000000 0.000000 0.768186 57.347776 0.11334106E+04 0.31448688E+05 12.591204 11.421897 1.437030 2.385972 0.995151 41.259423 101.239994 0.511411 0.431639 -1.135533 0.000000 0.000000 -0.000000 0.000000 -0.015570 0.077574 -0.036400 -0.016189 0.080370 -0.079841 -0.018457 0.098298 14.067873 11.198816 4.015585 -1.109590 16.323684 -4.153442 14.681119 0.745764 8 Cu -3.367825 5.833244 7.461000 0.768178 57.348548 0.11334300E+04 0.31449355E+05 12.591298 11.421982 1.437056 2.385975 0.995151 41.259736 101.240903 0.511410 0.431638 -1.135534 -0.000000 0.000000 0.000000 0.000000 -0.000782 0.070317 -0.048979 0.035062 0.080373 -0.079840 -0.018466 0.098306 14.067993 11.564980 4.226937 3.042237 15.957658 3.037704 14.681341 0.745756 9 Cu 3.367825 5.833244 7.461000 0.768171 57.348433 0.11334269E+04 0.31449274E+05 12.591338 11.422015 1.436966 2.385949 0.995151 41.259531 101.240658 0.511406 0.431642 -1.135530 0.000000 -0.000000 -0.000000 0.000000 -0.014796 0.007262 0.085379 -0.018890 0.080372 -0.079836 -0.018465 0.098300 14.068034 18.520263 -0.211382 -4.151789 9.002522 1.115776 14.681317 0.745760 10 Cu 6.735650 0.000000 7.461000 0.768185 57.347756 0.11334107E+04 0.31448700E+05 12.591217 11.421912 1.437010 2.385966 0.995151 41.259386 101.239991 0.511410 0.431640 -1.135532 0.000000 -0.000000 0.000000 0.000000 0.015568 -0.077574 -0.036398 -0.016190 0.080373 -0.079842 -0.018455 0.098297 14.067885 11.198814 -4.015569 1.109588 16.323698 -4.153446 14.681143 0.745759 11 H 3.082907 2.129134 14.587747 0.127097 1.034269 0.77521038E+01 0.74927789E+02 1.651202 1.595573 -0.720453 2.536277 0.999613 3.302196 8.944775 0.514562 1.231530 -0.721304 0.002911 -0.021994 -0.019404 0.029474 -0.003538 0.004048 0.001482 -0.013429 0.019751 -0.011877 0.004237 0.007640 1.673203 1.387066 -0.167124 -0.051630 2.136956 0.253442 1.495587 0.001849 12 H 2.229500 2.956288 0.692381 0.142310 1.141560 0.87447058E+01 0.86799204E+02 1.746281 1.682238 -0.978289 2.427025 0.997652 3.298784 8.951228 0.508481 1.213560 -0.726522 -0.022712 0.003677 0.020488 0.030808 -0.002048 -0.007371 -0.008308 0.005475 0.017348 -0.012507 -0.000290 0.012797 1.764076 2.134589 -0.106296 -0.379508 1.482462 0.009077 1.675179 -0.000043 13 H 3.204822 3.695943 12.109203 0.141673 0.997945 0.74409390E+01 0.71456195E+02 1.643756 1.588555 -0.656671 2.580131 0.999934 3.232401 8.835531 0.501517 1.271769 -0.712838 -0.020703 -0.006980 -0.023651 0.032198 0.003690 0.001654 0.000421 0.010292 0.014932 -0.008822 0.002615 0.006207 1.669652 1.617812 -0.011997 0.366955 1.327436 0.056820 2.063710 0.000633 14 H 4.346515 3.141785 13.029890 0.146203 0.975357 0.74704109E+01 0.73252402E+02 1.725524 1.673724 -1.311882 2.270951 0.993423 3.710373 10.936214 0.444195 1.406225 -0.681465 0.017520 -0.023338 0.010530 0.031024 -0.003217 0.001839 -0.003271 0.010460 -0.001115 -0.007086 -0.000228 0.007314 1.753683 1.809584 -0.509573 0.024639 1.943550 -0.127595 1.507915 0.000131 15 H 2.020021 4.105437 13.786436 0.258002 0.688265 0.46130761E+01 0.40324169E+02 1.401775 1.342670 -1.043919 2.452501 0.998615 3.025297 8.574779 0.478137 1.465478 -0.670697 -0.028728 -0.004701 -0.011881 0.031441 0.003124 -0.006635 -0.007378 0.005106 0.020977 -0.009377 -0.004555 0.013932 1.447985 1.897473 -0.218028 0.125038 1.194564 -0.066586 1.251919 0.000739 16 H 7.038081 7.932045 14.587747 0.127097 1.034265 0.77520721E+01 0.74927437E+02 1.651202 1.595573 -0.720442 2.536282 0.999614 3.302187 8.944760 0.514560 1.231535 -0.721303 -0.020503 0.008476 -0.019404 0.029474 -0.004046 -0.000741 -0.004247 0.012843 0.019752 -0.011877 0.004237 0.007640 1.673203 2.094215 -0.241149 0.245303 1.429804 -0.082008 1.495588 0.001849 17 H 8.181120 8.257540 0.692381 0.142313 1.141564 0.87447522E+01 0.86799891E+02 1.746294 1.682251 -0.978282 2.427032 0.997652 3.298791 8.951296 0.508474 1.213571 -0.726519 0.014541 0.017830 0.020488 0.030808 0.003395 -0.003510 0.010538 0.000811 0.017350 -0.012507 -0.000289 0.012797 1.764091 1.737562 0.335532 0.197617 1.879519 0.324128 1.675192 -0.000043 18 H 8.334020 7.043059 12.109203 0.141673 0.997954 0.74410276E+01 0.71457306E+02 1.643770 1.588568 -0.656672 2.580131 0.999934 3.232424 8.835629 0.501513 1.271774 -0.712837 0.004308 0.021420 -0.023651 0.032198 0.002611 -0.000463 -0.001643 -0.011535 0.014933 -0.008821 0.002614 0.006207 1.669666 1.410429 0.131736 -0.134271 1.534839 -0.346206 2.063730 0.000633 19 H 7.283258 6.331403 13.029890 0.146201 0.975358 0.74704136E+01 0.73252330E+02 1.725514 1.673716 -1.311866 2.270957 0.993423 3.710366 10.936135 0.444201 1.406210 -0.681467 -0.028972 -0.003504 0.010530 0.031024 0.006138 -0.003751 0.000042 0.000342 -0.001116 -0.007085 -0.000229 0.007314 1.753673 2.351346 0.196777 -0.122818 1.401766 0.042459 1.507908 0.000132 20 H -4.190248 7.864380 13.786436 0.258004 0.688284 0.46132405E+01 0.40325952E+02 1.401796 1.342689 -1.043940 2.452491 0.998615 3.025354 8.574968 0.478136 1.465467 -0.670698 0.010293 0.027229 -0.011880 0.031441 0.000648 -0.003072 0.009436 -0.007964 0.020979 -0.009377 -0.004556 0.013933 1.448007 1.559133 0.413393 -0.120187 1.532953 -0.074994 1.251937 0.000739 21 H 10.085962 1.605309 14.587747 0.127092 1.034311 0.77525216E+01 0.74932990E+02 1.651260 1.595626 -0.720477 2.536261 0.999613 3.302285 8.945145 0.514548 1.231545 -0.721301 0.017590 0.013518 -0.019404 0.029473 0.007585 -0.003307 0.002765 0.000584 0.019751 -0.011878 0.004238 0.007640 1.673263 1.804815 0.408297 -0.193682 1.719336 -0.171444 1.495637 0.001849 22 H 9.796329 0.452660 0.692381 0.142309 1.141601 0.87451199E+01 0.86804485E+02 1.746334 1.682287 -0.978319 2.427011 0.997651 3.298856 8.951532 0.508469 1.213572 -0.726519 0.008170 -0.021508 0.020488 0.030808 -0.001347 0.010880 -0.002229 -0.006287 0.017350 -0.012508 -0.000289 0.012796 1.764131 1.553482 -0.229241 0.181900 2.063682 -0.333219 1.675229 -0.000043 23 H 8.668108 0.927486 12.109203 0.141672 0.997964 0.74411234E+01 0.71458500E+02 1.643785 1.588581 -0.656673 2.580130 0.999934 3.232445 8.835721 0.501509 1.271779 -0.712836 0.016395 -0.014441 -0.023651 0.032198 -0.006300 -0.001192 0.001222 0.001243 0.014933 -0.008821 0.002614 0.006207 1.669682 1.389661 -0.119741 -0.232692 1.555632 0.289390 2.063752 0.000633 24 H 8.577177 2.193300 13.029890 0.146199 0.975367 0.74705109E+01 0.73253606E+02 1.725533 1.673733 -1.311876 2.270952 0.993423 3.710401 10.936303 0.444195 1.406221 -0.681465 0.011451 0.026842 0.010530 0.031024 -0.002920 0.001912 0.003227 -0.010804 -0.001115 -0.007086 -0.000229 0.007315 1.753693 1.468762 0.312798 0.098182 2.284394 0.085136 1.507923 0.000131 25 H 2.170226 11.363159 13.786436 0.258002 0.688287 0.46132660E+01 0.40326212E+02 1.401798 1.342690 -1.043931 2.452494 0.998615 3.025359 8.574973 0.478137 1.465462 -0.670699 0.018435 -0.022529 -0.011880 0.031441 -0.003773 0.009707 -0.002057 0.002859 0.020979 -0.009378 -0.004556 0.013933 1.448009 1.181490 -0.195359 -0.004853 1.910599 0.141582 1.251938 0.000739 26 H -3.652743 9.537354 7.795253 0.127096 1.034293 0.77523505E+01 0.74930926E+02 1.651242 1.595609 -0.720473 2.536267 0.999613 3.302250 8.945027 0.514550 1.231547 -0.721300 0.002912 0.021994 0.019404 0.029474 0.003539 -0.004048 0.001481 -0.013429 0.019751 -0.011878 0.004238 0.007640 1.673244 1.387097 0.167131 0.051632 2.137015 0.253452 1.495622 0.001849 27 H -4.506150 8.710200 6.768619 0.142310 1.141592 0.87450306E+01 0.86803332E+02 1.746321 1.682275 -0.978312 2.427015 0.997651 3.298838 8.951454 0.508472 1.213568 -0.726520 -0.022711 -0.003678 -0.020488 0.030807 0.002049 0.007371 -0.008308 0.005476 0.017350 -0.012508 -0.000289 0.012796 1.764118 2.134643 0.106300 0.379522 1.482493 0.009079 1.675217 -0.000043 28 H -3.530828 7.970545 10.273797 0.141674 0.997950 0.74409907E+01 0.71456865E+02 1.643766 1.588564 -0.656669 2.580133 0.999934 3.232417 8.835605 0.501514 1.271774 -0.712837 -0.020703 0.006980 0.023651 0.032198 -0.003689 -0.001654 0.000421 0.010292 0.014933 -0.008821 0.002615 0.006206 1.669662 1.617820 0.011997 -0.366958 1.327442 0.056821 2.063724 0.000633 29 H -2.389135 8.524703 9.353110 0.146204 0.975359 0.74704360E+01 0.73252733E+02 1.725528 1.673728 -1.311885 2.270950 0.993423 3.710385 10.936267 0.444194 1.406226 -0.681464 0.017520 0.023338 -0.010530 0.031024 0.003217 -0.001839 -0.003271 0.010460 -0.001115 -0.007086 -0.000228 0.007315 1.753687 1.809589 0.509574 -0.024639 1.943554 -0.127596 1.507919 0.000131 30 H 8.755671 7.561051 8.596564 0.258003 0.688279 0.46131946E+01 0.40325416E+02 1.401785 1.342679 -1.043921 2.452500 0.998615 3.025336 8.574879 0.478140 1.465459 -0.670700 -0.028728 0.004701 0.011880 0.031442 -0.003124 0.006635 -0.007378 0.005107 0.020977 -0.009378 -0.004555 0.013933 1.447995 1.897487 0.218030 -0.125039 1.194571 -0.066587 1.251928 0.000739 31 H 0.302431 3.734443 7.795253 0.127097 1.034262 0.77520392E+01 0.74926964E+02 1.651191 1.595563 -0.720440 2.536282 0.999613 3.302181 8.944705 0.514566 1.231525 -0.721306 -0.020502 -0.008476 0.019404 0.029474 0.004045 0.000741 -0.004247 0.012843 0.019752 -0.011877 0.004237 0.007640 1.673192 2.094200 0.241147 -0.245299 1.429796 -0.082008 1.495578 0.001849 32 H 1.445470 3.408948 6.768619 0.142314 1.141538 0.87444885E+01 0.86796506E+02 1.746258 1.682218 -0.978277 2.427034 0.997652 3.298747 8.951099 0.508483 1.213561 -0.726522 0.014541 -0.017831 -0.020488 0.030808 -0.003395 0.003510 0.010538 0.000810 0.017348 -0.012507 -0.000290 0.012797 1.764054 1.737526 -0.335521 -0.197611 1.879477 0.324118 1.675158 -0.000043 33 H 1.598370 4.623429 10.273797 0.141673 0.997948 0.74409713E+01 0.71456594E+02 1.643761 1.588559 -0.656673 2.580130 0.999934 3.232409 8.835563 0.501516 1.271770 -0.712838 0.004308 -0.021420 0.023651 0.032199 -0.002611 0.000463 -0.001644 -0.011536 0.014932 -0.008821 0.002614 0.006207 1.669657 1.410422 -0.131735 0.134270 1.534831 -0.346203 2.063716 0.000633 34 H 0.547608 5.335085 9.353110 0.146201 0.975356 0.74703999E+01 0.73252181E+02 1.725515 1.673716 -1.311870 2.270955 0.993423 3.710365 10.936140 0.444200 1.406213 -0.681467 -0.028972 0.003504 -0.010530 0.031024 -0.006138 0.003751 0.000042 0.000342 -0.001116 -0.007086 -0.000229 0.007315 1.753674 2.351346 -0.196777 0.122818 1.401766 0.042459 1.507908 0.000131 35 H 2.545402 3.802108 8.596564 0.258003 0.688270 0.46131271E+01 0.40324748E+02 1.401785 1.342679 -1.043937 2.452492 0.998615 3.025315 8.574859 0.478134 1.465482 -0.670696 0.010292 -0.027229 0.011880 0.031441 -0.000648 0.003072 0.009435 -0.007964 0.020979 -0.009377 -0.004556 0.013933 1.447996 1.559120 -0.413387 0.120185 1.532940 -0.074993 1.251928 0.000739 36 H 3.350312 10.061179 7.795253 0.127093 1.034288 0.77522914E+01 0.74930070E+02 1.651223 1.595593 -0.720458 2.536270 0.999613 3.302233 8.944909 0.514559 1.231531 -0.721304 0.017591 -0.013518 0.019404 0.029473 -0.007584 0.003307 0.002765 0.000586 0.019751 -0.011877 0.004237 0.007640 1.673225 1.804772 -0.408282 0.193675 1.719296 -0.171438 1.495606 0.001849 37 H 3.060679 11.213828 6.768619 0.142310 1.141590 0.87450065E+01 0.86803065E+02 1.746321 1.682275 -0.978302 2.427019 0.997651 3.298837 8.951461 0.508471 1.213571 -0.726519 0.008170 0.021508 -0.020488 0.030808 0.001346 -0.010881 -0.002229 -0.006286 0.017350 -0.012507 -0.000289 0.012796 1.764118 1.553472 0.229240 -0.181899 2.063665 -0.333214 1.675217 -0.000043 38 H 1.932458 10.739002 10.273797 0.141672 0.997964 0.74411272E+01 0.71458529E+02 1.643784 1.588580 -0.656675 2.580129 0.999934 3.232444 8.835711 0.501510 1.271777 -0.712836 0.016395 0.014440 0.023651 0.032198 0.006300 0.001192 0.001222 0.001243 0.014933 -0.008821 0.002614 0.006206 1.669681 1.389661 0.119741 0.232692 1.555631 0.289389 2.063750 0.000633 39 H 1.841527 9.473188 9.353110 0.146199 0.975366 0.74704988E+01 0.73253415E+02 1.725529 1.673729 -1.311868 2.270955 0.993423 3.710390 10.936244 0.444197 1.406215 -0.681466 0.011451 -0.026842 -0.010530 0.031024 0.002920 -0.001912 0.003227 -0.010803 -0.001115 -0.007085 -0.000229 0.007314 1.753688 1.468758 -0.312796 -0.098181 2.284387 0.085136 1.507919 0.000131 40 H 8.905876 0.303329 8.596564 0.258002 0.688287 0.46132692E+01 0.40326255E+02 1.401799 1.342692 -1.043937 2.452492 0.998615 3.025361 8.574986 0.478136 1.465464 -0.670699 0.018435 0.022529 0.011880 0.031441 0.003773 -0.009707 -0.002057 0.002858 0.020979 -0.009378 -0.004556 0.013934 1.448011 1.181491 0.195360 0.004854 1.910602 0.141582 1.251939 0.000739 41 H 3.652743 9.537354 0.334253 0.127097 1.034269 0.77521073E+01 0.74927840E+02 1.651203 1.595574 -0.720453 2.536276 0.999613 3.302197 8.944782 0.514562 1.231531 -0.721304 -0.002912 0.021994 0.019404 0.029474 -0.003538 0.004048 0.001482 -0.013429 0.019751 -0.011877 0.004237 0.007640 1.673204 1.387067 -0.167124 -0.051630 2.136957 0.253442 1.495588 0.001849 42 H 4.506150 8.710200 14.229619 0.142311 1.141557 0.87446794E+01 0.86798859E+02 1.746276 1.682234 -0.978288 2.427026 0.997652 3.298780 8.951207 0.508482 1.213558 -0.726522 0.022712 -0.003677 -0.020488 0.030808 -0.002048 -0.007371 -0.008308 0.005475 0.017348 -0.012507 -0.000290 0.012797 1.764072 2.134582 -0.106295 -0.379506 1.482458 0.009078 1.675175 -0.000043 43 H 3.530828 7.970545 2.812797 0.141673 0.997945 0.74409365E+01 0.71456164E+02 1.643756 1.588555 -0.656671 2.580131 0.999934 3.232401 8.835530 0.501517 1.271769 -0.712838 0.020703 0.006980 0.023651 0.032198 0.003690 0.001654 0.000421 0.010292 0.014932 -0.008822 0.002615 0.006207 1.669652 1.617811 -0.011997 0.366955 1.327435 0.056820 2.063709 0.000633 44 H 2.389135 8.524703 1.892110 0.146203 0.975356 0.74704104E+01 0.73252394E+02 1.725523 1.673724 -1.311882 2.270951 0.993423 3.710373 10.936213 0.444195 1.406224 -0.681465 -0.017520 0.023338 -0.010530 0.031024 -0.003217 0.001839 -0.003271 0.010460 -0.001115 -0.007086 -0.000228 0.007314 1.753683 1.809584 -0.509573 0.024639 1.943550 -0.127595 1.507915 0.000131 45 H 4.715629 7.561051 1.135564 0.258002 0.688264 0.46130741E+01 0.40324151E+02 1.401776 1.342670 -1.043919 2.452501 0.998615 3.025297 8.574782 0.478136 1.465479 -0.670697 0.028728 0.004701 0.011880 0.031441 0.003124 -0.006635 -0.007378 0.005106 0.020977 -0.009377 -0.004555 0.013932 1.447986 1.897473 -0.218028 0.125038 1.194564 -0.066586 1.251920 0.000739 46 H -0.302431 3.734443 0.334253 0.127097 1.034266 0.77520788E+01 0.74927522E+02 1.651203 1.595574 -0.720442 2.536282 0.999614 3.302189 8.944768 0.514560 1.231535 -0.721303 0.020503 -0.008476 0.019404 0.029474 -0.004046 -0.000741 -0.004246 0.012843 0.019752 -0.011877 0.004237 0.007640 1.673204 2.094217 -0.241149 0.245303 1.429805 -0.082008 1.495589 0.001849 47 H -1.445470 3.408948 14.229619 0.142314 1.141561 0.87447261E+01 0.86799552E+02 1.746290 1.682247 -0.978281 2.427033 0.997652 3.298787 8.951276 0.508476 1.213569 -0.726520 -0.014541 -0.017830 -0.020488 0.030808 0.003395 -0.003510 0.010538 0.000811 0.017350 -0.012508 -0.000289 0.012797 1.764086 1.737558 0.335531 0.197617 1.879514 0.324127 1.675188 -0.000043 48 H -1.598370 4.623429 2.812797 0.141674 0.997953 0.74410208E+01 0.71457231E+02 1.643769 1.588567 -0.656673 2.580131 0.999934 3.232423 8.835628 0.501513 1.271774 -0.712837 -0.004308 -0.021420 0.023651 0.032198 0.002611 -0.000463 -0.001643 -0.011535 0.014933 -0.008821 0.002614 0.006206 1.669666 1.410429 0.131736 -0.134271 1.534839 -0.346206 2.063729 0.000633 49 H -0.547608 5.335085 1.892110 0.146201 0.975357 0.74704069E+01 0.73252252E+02 1.725514 1.673716 -1.311865 2.270957 0.993423 3.710365 10.936133 0.444200 1.406211 -0.681467 0.028972 0.003504 -0.010530 0.031024 0.006138 -0.003751 0.000042 0.000342 -0.001116 -0.007085 -0.000229 0.007314 1.753673 2.351345 0.196777 -0.122818 1.401766 0.042459 1.507908 0.000132 50 H 10.925898 3.802108 1.135564 0.258004 0.688284 0.46132423E+01 0.40325972E+02 1.401796 1.342689 -1.043940 2.452491 0.998615 3.025355 8.574972 0.478136 1.465467 -0.670698 -0.010293 -0.027229 0.011880 0.031441 0.000648 -0.003072 0.009436 -0.007964 0.020979 -0.009377 -0.004556 0.013934 1.448008 1.559134 0.413393 -0.120187 1.532953 -0.074994 1.251937 0.000739 51 H -3.350312 10.061179 0.334253 0.127092 1.034311 0.77525252E+01 0.74933040E+02 1.651261 1.595627 -0.720477 2.536261 0.999613 3.302286 8.945151 0.514547 1.231546 -0.721301 -0.017590 -0.013518 0.019404 0.029473 0.007585 -0.003307 0.002765 0.000584 0.019751 -0.011878 0.004238 0.007640 1.673263 1.804816 0.408297 -0.193682 1.719337 -0.171444 1.495638 0.001849 52 H -3.060679 11.213828 14.229619 0.142310 1.141598 0.87450902E+01 0.86804107E+02 1.746330 1.682283 -0.978318 2.427011 0.997651 3.298851 8.951511 0.508470 1.213571 -0.726519 -0.008170 0.021508 -0.020488 0.030808 -0.001347 0.010881 -0.002229 -0.006287 0.017350 -0.012508 -0.000289 0.012796 1.764127 1.553478 -0.229240 0.181900 2.063677 -0.333218 1.675226 -0.000043 53 H -1.932458 10.739002 2.812797 0.141672 0.997963 0.74411221E+01 0.71458485E+02 1.643785 1.588581 -0.656673 2.580130 0.999934 3.232445 8.835721 0.501509 1.271779 -0.712836 -0.016395 0.014441 0.023651 0.032198 -0.006300 -0.001192 0.001222 0.001243 0.014934 -0.008821 0.002614 0.006207 1.669682 1.389661 -0.119741 -0.232692 1.555632 0.289390 2.063752 0.000633 54 H -1.841527 9.473188 1.892110 0.146199 0.975367 0.74705109E+01 0.73253606E+02 1.725533 1.673733 -1.311875 2.270952 0.993423 3.710401 10.936303 0.444195 1.406221 -0.681465 -0.011451 -0.026842 -0.010530 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0.997651 3.298835 8.951436 0.508473 1.213566 -0.726520 0.022711 0.003678 0.020488 0.030807 0.002049 0.007371 -0.008308 0.005476 0.017350 -0.012508 -0.000289 0.012797 1.764114 2.134638 0.106300 0.379520 1.482490 0.009079 1.675214 -0.000043 58 H 10.266478 3.695943 4.648203 0.141674 0.997950 0.74409912E+01 0.71456881E+02 1.643767 1.588565 -0.656669 2.580133 0.999934 3.232417 8.835610 0.501513 1.271776 -0.712837 0.020703 -0.006980 -0.023651 0.032198 -0.003689 -0.001654 0.000421 0.010292 0.014933 -0.008821 0.002615 0.006206 1.669663 1.617822 0.011997 -0.366958 1.327443 0.056821 2.063726 0.000633 59 H 9.124785 3.141785 5.568890 0.146204 0.975358 0.74704315E+01 0.73252679E+02 1.725528 1.673728 -1.311885 2.270950 0.993423 3.710384 10.936264 0.444194 1.406227 -0.681464 -0.017520 -0.023338 0.010530 0.031024 0.003217 -0.001839 -0.003271 0.010460 -0.001115 -0.007086 -0.000228 0.007315 1.753687 1.809588 0.509574 -0.024639 1.943554 -0.127596 1.507919 0.000131 60 H -2.020021 4.105437 6.325436 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0.51082672E+04 6.963943 5.687418 -0.149724 2.019546 0.999428 22.185990 63.239533 0.599754 0.492448 -1.003717 0.026396 0.015586 0.012668 0.033169 -0.038621 -0.067099 0.044198 0.020234 0.086241 -0.057965 -0.049437 0.107402 7.677474 7.275104 -0.621688 2.890418 8.438119 -2.250503 7.319198 0.001152 72 C 3.019592 2.978454 0.129821 -0.235093 25.986467 0.40714255E+03 0.94411215E+04 7.604860 6.660657 0.041159 2.007727 0.998574 29.290268 84.353268 0.646413 0.408619 -1.066420 -0.006081 0.080170 -0.074508 0.109616 -0.008961 -0.015483 -0.046823 -0.047417 0.085510 -0.050946 -0.016206 0.067152 8.118609 8.182088 -1.116688 1.357538 8.048014 -1.205760 8.125725 0.000565 73 C 3.755798 3.896607 12.882163 -0.241453 25.651932 0.42006088E+03 0.98412906E+04 7.621462 6.828137 -0.177037 1.945489 0.996665 29.473438 86.008240 0.628120 0.416221 -1.058902 -0.073119 0.004674 0.086346 0.113242 -0.019674 -0.027065 -0.001153 0.062306 0.119712 -0.057637 0.000638 0.056999 8.017685 7.736208 -0.180530 -1.632982 7.039811 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8.900488 2.298298 9.296108 -0.600111 34.103695 0.51888342E+03 0.12348025E+05 8.287439 7.011760 0.568658 2.234679 0.995001 27.751813 72.283007 0.724374 0.355317 -1.143363 -0.003009 0.002821 -0.010037 0.010851 0.080225 0.021061 -0.017755 -0.071052 0.077466 -0.106308 0.031225 0.075083 9.227317 6.505203 2.358670 -2.075821 11.856784 -3.322548 9.319963 0.000384 168 O 8.563032 4.238435 8.308868 -0.626904 36.658632 0.67507799E+03 0.17189964E+05 8.766594 8.117256 -0.007816 2.037165 0.993708 29.025874 78.688761 0.657188 0.366012 -1.132770 0.014363 -0.008353 -0.024647 0.029724 -0.031908 0.060074 0.028811 -0.027179 -0.031471 -0.086922 0.035865 0.051057 9.140258 9.207236 -0.858958 -1.709070 10.776312 -1.345275 7.437226 -0.001542 169 O 8.948985 6.106240 5.900606 -0.524924 32.393319 0.50653615E+03 0.11979300E+05 7.996559 6.936060 0.581617 2.251493 0.997726 26.763993 69.445205 0.727174 0.356161 -1.142926 0.003395 -0.008524 -0.014802 0.017415 0.055566 -0.009138 0.031255 0.003740 0.109672 -0.081057 0.025492 0.055565 8.702762 7.061314 1.614565 2.462968 8.641126 3.710092 10.405847 0.054187 170 O 8.155525 5.105255 4.112652 -0.617236 40.799100 0.58807716E+03 0.14428497E+05 9.360965 7.496326 0.340255 2.159165 0.994447 28.059629 74.023840 0.696667 0.358339 -1.141817 0.040935 0.049436 0.033637 0.072465 0.042803 -0.001058 -0.021484 0.078776 0.137459 -0.083950 0.030353 0.053597 10.736446 10.700837 1.003336 5.939671 6.080062 1.188960 15.428438 0.009160 171 O 7.030671 6.558900 9.296108 -0.600125 34.104185 0.51889456E+03 0.12348364E+05 8.287533 7.011847 0.568521 2.234635 0.994998 27.752040 72.283963 0.724367 0.355318 -1.143361 -0.000939 -0.003996 -0.010037 0.010844 -0.009348 0.004846 0.027123 0.174484 0.077487 -0.106316 0.031234 0.075083 9.227423 12.561657 1.137970 3.915362 5.800542 -0.136490 9.320071 0.000383 172 O 5.519192 5.296586 8.308868 -0.626890 36.658747 0.67508185E+03 0.17190116E+05 8.766687 8.117340 -0.008026 2.037105 0.993710 29.025833 78.689204 0.657176 0.366018 -1.132764 0.000049 0.016612 -0.024647 0.029722 0.027719 -0.054982 0.037618 -0.041672 -0.031486 -0.086914 0.035862 0.051053 9.140367 9.640363 1.108880 2.019718 10.343364 -0.807439 7.437373 -0.001543 173 O 3.708649 4.696928 5.900606 -0.524920 32.392926 0.50652943E+03 0.11979100E+05 7.996489 6.936012 0.581623 2.251497 0.997726 26.763860 69.444716 0.727177 0.356161 -1.142927 0.005688 0.007201 -0.014803 0.017416 -0.029403 -0.022500 -0.023540 0.094367 0.109673 -0.081055 0.025490 0.055565 8.702669 9.644336 -0.123182 -4.444438 6.057973 0.277915 10.405700 0.054187 174 O 4.972257 4.510264 4.112652 -0.617220 40.797412 0.58805392E+03 0.14427773E+05 9.360691 7.496163 0.340328 2.159195 0.994448 28.059182 74.022085 0.696677 0.358337 -1.141819 -0.063278 0.010721 0.033634 0.072459 -0.055519 0.019129 0.009834 0.034742 0.137458 -0.083956 0.030366 0.053590 10.736080 8.103977 -2.502367 -3.999343 8.676390 4.549132 15.427872 0.009160 175 O 4.275791 2.809290 9.296108 -0.600129 34.104115 0.51889140E+03 0.12348262E+05 8.287498 7.011805 0.568623 2.234664 0.995000 27.752054 72.283764 0.724373 0.355316 -1.143364 0.003949 0.001182 -0.010034 0.010848 -0.070881 -0.025905 -0.009359 -0.103419 0.077470 -0.106307 0.031225 0.075083 9.227390 8.476233 -3.496637 -1.839525 9.885884 3.459068 9.320053 0.000384 176 O 6.124727 2.131467 8.308868 -0.626913 36.659709 0.67510711E+03 0.17190914E+05 8.766828 8.117486 -0.008028 2.037101 0.993702 29.026295 78.690725 0.657171 0.366017 -1.132765 -0.014409 -0.008280 -0.024646 0.029725 0.004170 -0.005094 -0.066453 0.068872 -0.031436 -0.086947 0.035876 0.051071 9.140494 11.128166 -0.250037 -0.310618 8.855951 2.152801 7.437365 -0.001543 177 O 7.549317 0.863320 5.900606 -0.524928 32.393423 0.50654082E+03 0.11979442E+05 7.996575 6.936095 0.581617 2.251490 0.997726 26.764124 69.445704 0.727172 0.356161 -1.142926 -0.009084 0.001320 -0.014804 0.017419 -0.026163 0.031639 -0.007713 -0.098112 0.109665 -0.081056 0.025493 0.055564 8.702749 6.847954 -1.491361 1.981544 8.854511 -3.987990 10.405781 0.054187 178 O 7.079168 2.050969 4.112652 -0.617195 40.795814 0.58802896E+03 0.14426997E+05 9.360448 7.496002 0.340454 2.159246 0.994450 28.058621 74.020003 0.696686 0.358337 -1.141820 0.022338 -0.060145 0.033624 0.072436 0.012705 -0.018075 0.011622 -0.113580 0.137461 -0.083974 0.030400 0.053574 10.735768 6.366065 1.499090 -1.940048 10.413922 -5.737841 15.427318 0.009160 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 5.998692 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= 63638 The rms potential error without charges in kcal/mol is= 7.30468 The rms potential error with partial charges in kcal/mol is= 0.59968 The RRMSE value at monopole order= 0.08210 The rms potential error with partial charges and cloud penetration in kcal/mol is= 0.59333 The RRMSE value at monopole order with cloud penetration is= 0.08123 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.60082 The RRMSE value at dipole order= 0.08225 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.59093 The RRMSE value at dipole order with cloud penetration= 0.08090 ****************************************************** 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.