184 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 8.953200 0.000000 0.000000 }, { -3.559931 14.729614 0.000000 }, { 0.000000 0.000000 16.466000 }] Eu 3.752781 0.638087 14.713030 1.332791 Eu -2.836112 14.091527 6.480030 1.332785 Eu 1.640488 14.091527 1.752970 1.332786 Eu 8.229381 0.638087 9.985970 1.332791 H 5.830799 12.682198 16.251942 0.115589 H 5.427386 13.436354 1.096636 0.149926 H -1.457185 11.515612 15.499446 0.142804 H -0.192179 9.730383 14.753536 0.125489 H -0.722459 7.827317 1.738810 0.114256 H -2.006688 9.569830 2.496246 0.120024 H -0.150541 6.212951 0.721211 0.097768 H 4.569524 5.305607 12.482875 0.130391 H 3.424316 7.217511 13.018020 0.126078 H 3.034783 3.957847 0.948442 0.122094 H 1.795513 2.991585 0.989607 0.131539 H 4.982284 3.464405 11.832468 0.105752 H 6.173375 3.311217 12.843480 0.114235 H 4.039070 2.047416 8.018942 0.115582 H 4.442483 1.293260 9.329636 0.149920 H 2.373854 3.214002 7.266446 0.142802 H 1.108848 4.999231 6.520536 0.125488 H 1.639128 6.902297 9.971810 0.114256 H 2.923357 5.159784 10.729246 0.120022 H 1.067210 8.516663 8.954211 0.097767 H 5.300345 9.424007 4.249875 0.130392 H 6.445553 7.512103 4.785020 0.126080 H -2.118114 10.771767 9.181442 0.122094 H -0.878844 11.738029 9.222607 0.131538 H 4.887585 11.265209 3.599468 0.105752 H 3.696494 11.418397 4.610480 0.114235 H -0.437530 2.047416 0.214058 0.115588 H -0.034117 1.293260 15.369364 0.149926 H 6.850454 3.214002 0.966554 0.142803 H 5.585448 4.999231 1.712464 0.125489 H 6.115728 6.902297 14.727190 0.114256 H 7.399957 5.159784 13.969754 0.120023 H 5.543810 8.516663 15.744789 0.097767 H 0.823745 9.424007 3.983125 0.130392 H 1.968953 7.512103 3.447980 0.126080 H 2.358486 10.771767 15.517558 0.122095 H 3.597756 11.738029 15.476393 0.131539 H 0.410985 11.265209 4.633532 0.105752 H -0.780106 11.418397 3.622520 0.114235 H 1.354199 12.682198 8.447058 0.115588 H 0.950786 13.436354 7.136364 0.149925 H 3.019415 11.515612 9.199554 0.142803 H 4.284421 9.730383 9.945464 0.125489 H 3.754141 7.827317 6.494190 0.114258 H 2.469912 9.569830 5.736754 0.120023 H 4.326059 6.212951 7.511789 0.097768 H 0.092924 5.305607 12.216125 0.130392 H -1.052284 7.217511 11.680980 0.126081 H 7.511383 3.957847 7.284558 0.122094 H 6.272113 2.991585 7.243393 0.131538 H 0.505684 3.464405 12.866532 0.105753 H 1.696775 3.311217 11.855520 0.114235 C -1.567970 13.778081 0.568077 0.636271 C -2.824101 12.914926 0.678399 -0.171322 C -1.854587 10.733470 0.866112 0.270095 C -1.308551 10.782077 16.052703 -0.199116 C -0.536909 9.708289 15.618001 -0.104555 C -0.263431 8.628608 16.393550 0.083289 C -0.854245 8.572635 1.198725 -0.135978 C -1.628615 9.616965 1.648247 -0.214962 C 1.563554 7.637305 14.880324 0.338170 C 0.594605 7.490009 15.945674 -0.136509 C 0.488296 6.292491 0.051045 0.081477 C 2.120221 5.259945 15.239283 0.121384 C 2.855383 4.096306 14.967594 0.072020 C 3.775695 4.167008 13.915417 0.201129 C 3.961775 5.301188 13.187619 -0.214819 C 3.259514 6.432422 13.487301 -0.078727 C 2.293259 6.414747 14.498313 -0.132225 C 2.713344 3.079962 0.686632 -0.168007 C 3.565932 2.012065 1.325513 0.622393 C 5.326031 2.931193 12.565205 -0.175626 C 5.535104 1.521569 12.105803 0.661853 C 2.484639 0.951533 8.801077 0.636268 C 3.740770 1.814688 8.911399 -0.171304 C 2.771256 3.996144 9.099112 0.270096 C 2.225220 3.947537 7.819703 -0.199114 C 1.453578 5.021325 7.385001 -0.104555 C 1.180100 6.101006 8.160550 0.083292 C 1.770914 6.156979 9.431725 -0.135978 C 2.545284 5.112649 9.881247 -0.214959 C -0.646885 7.092309 6.647324 0.338170 C 0.322064 7.239605 7.712674 -0.136509 C 0.428373 8.437123 8.284045 0.081479 C -1.203552 9.469669 7.006283 0.121384 C -1.938714 10.633308 6.734594 0.072019 C 6.094174 10.562606 5.682417 0.201129 C 5.908094 9.428426 4.954619 -0.214820 C 6.610355 8.297192 5.254301 -0.078728 C -1.376590 8.314867 6.265313 -0.132225 C -1.796675 11.649652 8.919632 -0.168008 C -2.649263 12.717549 9.558513 0.622396 C 4.543838 11.798421 4.332205 -0.175627 C 4.334765 13.208045 3.872803 0.661853 C 6.961239 0.951533 15.897923 0.636274 C 8.217370 1.814688 15.787601 -0.171321 C 7.247856 3.996144 15.599888 0.270096 C 6.701820 3.947537 0.413297 -0.199115 C 5.930178 5.021325 0.847999 -0.104555 C 5.656700 6.101006 0.072450 0.083288 C 6.247514 6.156979 15.267275 -0.135978 C 7.021884 5.112649 14.817753 -0.214961 C 3.829715 7.092309 1.585676 0.338170 C 4.798664 7.239605 0.520326 -0.136509 C 4.904973 8.437123 16.414955 0.081477 C 3.273048 9.469669 1.226717 0.121384 C 2.537886 10.633308 1.498406 0.072019 C 1.617574 10.562606 2.550583 0.201128 C 1.431494 9.428426 3.278381 -0.214819 C 2.133755 8.297192 2.978699 -0.078729 C 3.100010 8.314867 1.967687 -0.132225 C 2.679925 11.649652 15.779368 -0.168009 C 1.827337 12.717549 15.140487 0.622397 C 0.067238 11.798421 3.900795 -0.175625 C -0.141835 13.208045 4.360197 0.661853 C 2.908630 13.778081 7.664923 0.636271 C 1.652499 12.914926 7.554601 -0.171318 C 2.622013 10.733470 7.366888 0.270096 C 3.168049 10.782077 8.646297 -0.199115 C 3.939691 9.708289 9.080999 -0.104556 C 4.213169 8.628608 8.305450 0.083290 C 3.622355 8.572635 7.034275 -0.135979 C 2.847985 9.616965 6.584753 -0.214961 C 6.040154 7.637305 9.818676 0.338169 C 5.071205 7.490009 8.753326 -0.136508 C 4.964896 6.292491 8.181955 0.081477 C 6.596821 5.259945 9.459717 0.121384 C 7.331983 4.096306 9.731406 0.072021 C -0.700905 4.167008 10.783583 0.201130 C -0.514825 5.301188 11.511381 -0.214820 C -1.217086 6.432422 11.211699 -0.078727 C 6.769859 6.414747 10.200687 -0.132225 C 7.189944 3.079962 7.546368 -0.168007 C 8.042532 2.012065 6.907487 0.622390 C 0.849431 2.931193 12.133795 -0.175626 C 1.058504 1.521569 12.593197 0.661853 O -1.556936 14.595575 16.113628 -0.549868 O -0.677372 13.608690 1.457241 -0.556303 O -2.639075 11.715935 1.424309 -0.149764 O 1.809870 8.696364 14.308954 -0.427263 O 1.201678 5.174513 16.238769 -0.079761 O 2.770625 2.942977 15.677279 -0.155738 O 3.555405 1.914850 2.529178 -0.432659 O 4.259601 1.253490 0.579603 -0.636722 O 4.406407 2.965071 13.653607 -0.168759 O 6.401786 1.406678 11.211699 -0.605995 O 4.799812 0.618644 12.552032 -0.522141 O 2.473605 0.134039 7.880628 -0.549867 O 1.594041 1.120924 9.690241 -0.556309 O 3.555744 3.013679 9.657309 -0.149764 O -0.893201 6.033250 6.075954 -0.427262 O -0.285009 9.555101 8.005769 -0.079761 O -1.853956 11.786637 7.444279 -0.155739 O -2.638736 12.814764 10.762178 -0.432664 O 5.610268 13.476124 8.812603 -0.636721 O 5.463462 11.764543 5.420607 -0.168759 O 3.468083 13.322936 2.978699 -0.605990 O 5.070057 14.110970 4.319032 -0.522146 O 6.950205 0.134039 0.352372 -0.549868 O 6.070641 1.120924 15.008759 -0.556320 O 8.032344 3.013679 15.041691 -0.149765 O 3.583399 6.033250 2.157046 -0.427263 O 4.191591 9.555101 0.227231 -0.079761 O 2.622644 11.786637 0.788721 -0.155738 O 1.837864 12.814764 13.936822 -0.432659 O 1.133668 13.476124 15.886397 -0.636721 O 0.986862 11.764543 2.812393 -0.168760 O -1.008517 13.322936 5.254301 -0.605986 O 0.593457 14.110970 3.913968 -0.522139 O 2.919664 14.595575 8.585372 -0.549867 O 3.799228 13.608690 6.775759 -0.556311 O 1.837525 11.715935 6.808691 -0.149764 O 6.286470 8.696364 10.390046 -0.427262 O 5.678278 5.174513 8.460231 -0.079762 O 7.247225 2.942977 9.021721 -0.155738 O 8.032005 1.914850 5.703822 -0.432646 O -0.216999 1.253490 7.653397 -0.636717 O -0.070193 2.965071 11.045393 -0.168759 O 1.925186 1.406678 13.487301 -0.605995 O 0.323212 0.618644 12.146968 -0.522138 The following XYZ coordinates are in angstroms. Other properties are in atomic units. The sperically averaged electron density of each atom fit to a function of the form exp(a - br) eigen_1, eigen_2 and eigen_3 are the three eigenvalues of traceless quadrupole moment tensor atom number atomic symbol X Y Z net charge C6 coefficient C8 coefficient C10 coefficient fluctuating dipole atomic polarizability isotropic forcefield polarizability a b squared Pearson coefficient wp_QDO m_QDO q_QDO dipole_x dipole_y dipole_z dipole Qxy Qxz Qyz Q(x^2-y^2) Q(3z^2 - R^2) eigen_1 eigen_2 eigen_3 static polarizability alpha(xx) alpha(xy) alpha(xz) alpha(yy) alpha(yz) alpha(zz) atomic spin moment 1 Eu 3.752781 0.638087 14.713030 1.332791 235.965449 0.63181220E+04 0.26171183E+06 26.393503 22.606866 0.469724 1.827391 0.999694 95.289862 259.989908 0.487469 0.303336 -1.276524 -0.002422 -0.068451 -0.007642 0.068919 0.044812 0.028324 0.103531 -0.003910 -0.063467 -0.109731 -0.014688 0.124420 30.610637 30.155760 -3.858723 5.282351 29.264274 -11.625358 32.411878 0.013819 2 Eu -2.836112 14.091527 6.480030 1.332785 235.965283 0.63181208E+04 0.26171178E+06 26.393494 22.606867 0.469725 1.827391 0.999694 95.289847 259.989872 0.487469 0.303336 -1.276524 0.002424 0.068456 -0.007631 0.068922 0.044811 -0.028322 -0.103530 -0.003907 -0.063461 -0.109731 -0.014686 0.124417 30.610613 30.155709 -3.858712 -5.282337 29.264227 11.625343 32.411904 0.013816 3 Eu 1.640488 14.091527 1.752970 1.332786 235.966026 0.63181456E+04 0.26171307E+06 26.393547 22.606911 0.469731 1.827392 0.999694 95.290004 259.990455 0.487468 0.303336 -1.276524 0.002422 0.068458 0.007645 0.068926 0.044811 0.028324 0.103536 -0.003912 -0.063473 -0.109736 -0.014686 0.124423 30.610682 30.155785 -3.858737 5.282372 29.264332 -11.625381 32.411929 0.013820 4 Eu 8.229381 0.638087 9.985970 1.332791 235.964618 0.63180969E+04 0.26171052E+06 26.393441 22.606819 0.469724 1.827392 0.999694 95.289704 259.989262 0.487469 0.303336 -1.276524 -0.002420 -0.068453 0.007632 0.068920 0.044811 -0.028324 -0.103530 -0.003901 -0.063469 -0.109733 -0.014684 0.124417 30.610561 30.155663 -3.858730 -5.282352 29.264203 11.625337 32.411816 0.013817 5 H 5.830799 12.682198 16.251942 0.115589 1.108603 0.90173387E+01 0.91394943E+02 1.792930 1.771535 -0.987854 2.406597 0.997097 3.627270 10.384716 0.463031 1.305125 -0.704062 -0.013897 -0.005011 -0.031316 0.034626 -0.000615 0.006927 0.000718 -0.010486 0.029427 -0.012367 0.000368 0.011999 1.789799 1.753741 0.029517 0.258675 1.686869 0.120905 1.928786 0.001660 6 H 5.427386 13.436354 1.096636 0.149926 0.945855 0.68865317E+01 0.66238649E+02 1.703438 1.616919 -1.249806 2.309412 0.994441 3.599898 10.546056 0.447289 1.423662 -0.678634 -0.025439 0.020176 0.017130 0.036711 -0.001211 -0.002610 0.000538 -0.012135 0.010662 -0.008503 0.003460 0.005043 1.746929 1.983538 -0.400390 -0.267753 1.732811 0.123236 1.524438 0.000167 7 H -1.457185 11.515612 15.499446 0.142804 0.963004 0.69964156E+01 0.66251665E+02 1.602914 1.542687 -0.886154 2.478599 0.999291 3.209274 8.750223 0.507077 1.275590 -0.711325 0.000826 0.029013 -0.028348 0.040572 -0.006236 -0.004989 -0.009486 -0.011668 0.032294 -0.016692 0.000238 0.016455 1.614964 1.383641 -0.163894 0.023191 1.959021 -0.288310 1.502230 0.000003 8 H -0.192179 9.730383 14.753536 0.125489 1.023139 0.75958983E+01 0.73124093E+02 1.638229 1.583449 -0.870960 2.469222 0.999403 3.290905 8.927709 0.514002 1.237827 -0.719609 0.012843 0.005699 -0.038753 0.041221 -0.003320 -0.001481 -0.006236 -0.023683 0.038535 -0.018898 0.002505 0.016393 1.633095 1.522842 -0.069078 -0.278544 1.429640 0.071727 1.946803 -0.000104 9 H -0.722459 7.827317 1.738810 0.114256 0.972146 0.74895944E+01 0.72565107E+02 1.643647 1.621461 -0.923824 2.447422 0.998011 3.456258 9.716970 0.480231 1.316395 -0.701612 0.003230 -0.030765 0.026002 0.040410 -0.007720 -0.007410 -0.009994 -0.016228 0.018251 -0.019009 0.003424 0.015585 1.623942 1.450467 -0.130415 0.024050 1.827536 -0.108207 1.593822 -0.000065 10 H -2.006688 9.569830 2.496246 0.120024 0.895138 0.63997989E+01 0.60438473E+02 1.628373 1.549722 -1.169429 2.323379 0.995701 3.697624 10.733065 0.460879 1.407254 -0.680612 -0.011229 -0.004535 0.027754 0.030281 -0.004953 -0.007213 -0.004180 -0.009276 -0.006336 -0.012415 0.004392 0.008023 1.667547 1.528275 -0.012136 -0.343660 1.334884 0.041496 2.139483 -0.000074 11 H -0.150541 6.212951 0.721211 0.097768 1.191230 0.91273055E+01 0.92811765E+02 1.867272 1.773940 -1.253573 2.283728 0.994373 3.723164 10.684738 0.465886 1.292904 -0.705557 -0.033506 0.002430 0.036806 0.049832 -0.007260 -0.009887 -0.005992 -0.004186 0.015182 -0.016299 0.004877 0.011422 1.894868 2.122613 -0.012251 -0.490842 1.686685 0.131232 1.875308 0.000023 12 H 4.569524 5.305607 12.482875 0.130391 0.884770 0.62801416E+01 0.58922149E+02 1.609948 1.532585 -1.039000 2.396865 0.996770 3.546851 10.201132 0.465464 1.402527 -0.682423 0.021824 0.006318 -0.025852 0.034417 -0.001045 -0.008976 -0.006540 -0.009300 -0.000473 -0.013018 0.002153 0.010865 1.651206 1.712289 -0.066639 -0.406146 1.373790 0.043057 1.867539 -0.000118 13 H 3.424316 7.217511 13.018020 0.126078 0.974045 0.71548920E+01 0.67825571E+02 1.582515 1.535893 -0.833807 2.490815 0.999640 3.219531 8.654230 0.522596 1.236374 -0.720147 0.011855 0.033001 -0.022620 0.041729 0.005039 -0.010886 -0.010122 -0.001601 0.010935 -0.011615 -0.006673 0.018288 1.570518 1.359194 0.077984 -0.098963 1.755548 -0.252667 1.596813 0.000205 14 H 3.034783 3.957847 0.948442 0.122094 1.097968 0.85382317E+01 0.86501866E+02 1.846775 1.769550 -1.516639 2.152072 0.992291 4.050708 12.106164 0.439602 1.375273 -0.685781 0.010947 0.027380 0.015369 0.033252 0.004711 -0.005357 0.001199 -0.004078 0.027235 -0.011007 0.000266 0.010741 1.884765 1.647959 0.323728 0.138426 2.469995 0.162569 1.536339 0.000005 15 H 1.795513 2.991585 0.989607 0.131539 1.100239 0.85648667E+01 0.85483664E+02 1.777698 1.723306 -0.890053 2.467063 0.998678 3.425080 9.651136 0.471963 1.300276 -0.706492 -0.033092 -0.004969 0.016784 0.037437 0.005628 -0.006996 0.005159 0.020328 0.016131 -0.016504 0.002968 0.013536 1.788140 2.302612 0.135848 -0.137100 1.570729 -0.090625 1.491079 0.000406 16 H 4.982284 3.464405 11.832468 0.105752 1.001613 0.78681392E+01 0.78541696E+02 1.776268 1.730825 -1.454230 2.175183 0.992233 4.124377 12.462489 0.429746 1.427794 -0.675572 -0.012811 0.015792 -0.023082 0.030761 -0.006022 -0.005594 -0.006202 0.004187 -0.000951 -0.012088 0.005107 0.006981 1.804415 1.668877 -0.217318 0.225812 1.663758 -0.230894 2.080612 0.000392 17 H 6.173375 3.311217 12.843480 0.114235 0.931417 0.71591343E+01 0.69806381E+02 1.700155 1.658429 -1.345587 2.240921 0.991346 3.936651 11.761700 0.436020 1.440671 -0.673965 0.031685 0.007251 0.011626 0.034521 0.001250 -0.000105 0.005457 0.020972 -0.006597 -0.012382 0.000718 0.011664 1.725632 2.143615 0.223712 0.216426 1.460749 0.120829 1.572533 0.000958 18 H 4.039070 2.047416 8.018942 0.115582 1.108603 0.90173245E+01 0.91394730E+02 1.792929 1.771533 -0.987841 2.406603 0.997097 3.627262 10.384677 0.463032 1.305125 -0.704063 0.013899 0.005011 -0.031317 0.034628 -0.000615 -0.006927 -0.000719 -0.010486 0.029428 -0.012367 0.000367 0.012000 1.789797 1.753737 0.029517 -0.258675 1.686866 -0.120906 1.928788 0.001658 19 H 4.442483 1.293260 9.329636 0.149920 0.945865 0.68866166E+01 0.66239624E+02 1.703446 1.616925 -1.249796 2.309414 0.994441 3.599912 10.546086 0.447290 1.423656 -0.678635 0.025440 -0.020177 0.017130 0.036711 -0.001211 0.002610 -0.000539 -0.012135 0.010662 -0.008503 0.003460 0.005044 1.746937 1.983548 -0.400394 0.267757 1.732819 -0.123238 1.524444 0.000167 20 H 2.373854 3.214002 7.266446 0.142802 0.963004 0.69964196E+01 0.66251700E+02 1.602914 1.542687 -0.886151 2.478600 0.999291 3.209273 8.750215 0.507077 1.275589 -0.711325 -0.000825 -0.029013 -0.028348 0.040572 -0.006236 0.004988 0.009487 -0.011667 0.032294 -0.016691 0.000237 0.016454 1.614964 1.383641 -0.163894 -0.023191 1.959021 0.288310 1.502230 -0.000001 21 H 1.108848 4.999231 6.520536 0.125488 1.023147 0.75959636E+01 0.73124845E+02 1.638233 1.583452 -0.870964 2.469218 0.999403 3.290916 8.927733 0.514003 1.237822 -0.719610 -0.012843 -0.005699 -0.038752 0.041221 -0.003320 0.001481 0.006236 -0.023683 0.038536 -0.018898 0.002504 0.016393 1.633099 1.522845 -0.069078 0.278546 1.429643 -0.071727 1.946810 -0.000107 22 H 1.639128 6.902297 9.971810 0.114256 0.972150 0.74896287E+01 0.72565502E+02 1.643649 1.621463 -0.923822 2.447421 0.998011 3.456263 9.716979 0.480232 1.316391 -0.701612 -0.003230 0.030765 0.026001 0.040410 -0.007720 0.007410 0.009994 -0.016228 0.018252 -0.019009 0.003424 0.015585 1.623943 1.450468 -0.130415 -0.024050 1.827538 0.108208 1.593823 -0.000068 23 H 2.923357 5.159784 10.729246 0.120022 0.895142 0.63998283E+01 0.60438814E+02 1.628376 1.549725 -1.169430 2.323378 0.995701 3.697631 10.733087 0.460879 1.407252 -0.680612 0.011229 0.004535 0.027754 0.030281 -0.004952 0.007213 0.004180 -0.009276 -0.006336 -0.012415 0.004392 0.008022 1.667551 1.528278 -0.012136 0.343662 1.334886 -0.041497 2.139489 -0.000075 24 H 1.067210 8.516663 8.954211 0.097767 1.191228 0.91272855E+01 0.92811496E+02 1.867269 1.773937 -1.253567 2.283731 0.994373 3.723160 10.684717 0.465886 1.292903 -0.705557 0.033506 -0.002431 0.036806 0.049832 -0.007260 0.009887 0.005992 -0.004185 0.015182 -0.016299 0.004877 0.011422 1.894865 2.122609 -0.012251 0.490841 1.686682 -0.131232 1.875305 0.000020 25 H 5.300345 9.424007 4.249875 0.130392 0.884768 0.62801303E+01 0.58922019E+02 1.609946 1.532584 -1.038999 2.396865 0.996770 3.546848 10.201123 0.465464 1.402527 -0.682423 -0.021824 -0.006318 -0.025852 0.034417 -0.001045 0.008976 0.006540 -0.009301 -0.000473 -0.013018 0.002153 0.010865 1.651204 1.712287 -0.066639 0.406146 1.373789 -0.043057 1.867537 -0.000118 26 H 6.445553 7.512103 4.785020 0.126080 0.974045 0.71548862E+01 0.67825498E+02 1.582514 1.535891 -0.833807 2.490815 0.999640 3.219529 8.654222 0.522596 1.236373 -0.720147 -0.011855 -0.033001 -0.022620 0.041729 0.005039 0.010886 0.010122 -0.001601 0.010936 -0.011615 -0.006673 0.018288 1.570517 1.359193 0.077984 0.098962 1.755546 0.252666 1.596812 0.000206 27 H -2.118114 10.771767 9.181442 0.122094 1.097972 0.85382783E+01 0.86502492E+02 1.846783 1.769557 -1.516650 2.152067 0.992291 4.050724 12.106239 0.439600 1.375276 -0.685780 -0.010947 -0.027380 0.015368 0.033252 0.004711 0.005357 -0.001199 -0.004078 0.027234 -0.011007 0.000266 0.010741 1.884773 1.647966 0.323731 -0.138427 2.470007 -0.162570 1.536345 0.000004 28 H -0.878844 11.738029 9.222607 0.131538 1.100243 0.85649176E+01 0.85484328E+02 1.777706 1.723313 -0.890065 2.467058 0.998678 3.425091 9.651186 0.471961 1.300279 -0.706491 0.033092 0.004969 0.016784 0.037437 0.005628 0.006996 -0.005159 0.020328 0.016129 -0.016504 0.002968 0.013536 1.788148 2.302623 0.135849 0.137101 1.570736 0.090625 1.491085 0.000404 29 H 4.887585 11.265209 3.599468 0.105752 1.001613 0.78681337E+01 0.78541636E+02 1.776268 1.730825 -1.454231 2.175183 0.992233 4.124378 12.462496 0.429746 1.427795 -0.675572 0.012811 -0.015792 -0.023082 0.030761 -0.006022 0.005594 0.006202 0.004187 -0.000951 -0.012088 0.005107 0.006981 1.804416 1.668877 -0.217318 -0.225812 1.663757 0.230894 2.080612 0.000393 30 H 3.696494 11.418397 4.610480 0.114235 0.931417 0.71591337E+01 0.69806381E+02 1.700155 1.658430 -1.345589 2.240920 0.991346 3.936652 11.761707 0.436020 1.440672 -0.673965 -0.031685 -0.007251 0.011626 0.034521 0.001250 0.000105 -0.005457 0.020972 -0.006597 -0.012382 0.000718 0.011664 1.725633 2.143616 0.223712 -0.216426 1.460750 -0.120829 1.572533 0.000958 31 H -0.437530 2.047416 0.214058 0.115588 1.108605 0.90173507E+01 0.91395080E+02 1.792931 1.771535 -0.987851 2.406598 0.997097 3.627271 10.384714 0.463031 1.305124 -0.704063 0.013897 0.005011 0.031316 0.034626 -0.000615 0.006927 0.000718 -0.010486 0.029427 -0.012367 0.000368 0.011999 1.789799 1.753740 0.029517 0.258675 1.686869 0.120905 1.928787 0.001659 32 H -0.034117 1.293260 15.369364 0.149926 0.945858 0.68865542E+01 0.66238904E+02 1.703440 1.616920 -1.249801 2.309413 0.994441 3.599901 10.546060 0.447290 1.423660 -0.678635 0.025439 -0.020176 -0.017130 0.036711 -0.001211 -0.002610 0.000538 -0.012135 0.010662 -0.008503 0.003460 0.005043 1.746930 1.983539 -0.400391 -0.267754 1.732813 0.123236 1.524439 0.000167 33 H 6.850454 3.214002 0.966554 0.142803 0.963005 0.69964239E+01 0.66251763E+02 1.602915 1.542688 -0.886154 2.478599 0.999291 3.209275 8.750227 0.507076 1.275591 -0.711325 -0.000826 -0.029013 0.028348 0.040572 -0.006236 -0.004989 -0.009486 -0.011668 0.032295 -0.016692 0.000237 0.016455 1.614965 1.383642 -0.163894 0.023191 1.959023 -0.288310 1.502231 0.000001 34 H 5.585448 4.999231 1.712464 0.125489 1.023142 0.75959271E+01 0.73124425E+02 1.638230 1.583450 -0.870963 2.469220 0.999403 3.290910 8.927720 0.514002 1.237825 -0.719610 -0.012843 -0.005699 0.038753 0.041221 -0.003320 -0.001481 -0.006236 -0.023683 0.038535 -0.018898 0.002505 0.016393 1.633097 1.522843 -0.069078 -0.278545 1.429641 0.071727 1.946806 -0.000105 35 H 6.115728 6.902297 14.727190 0.114256 0.972148 0.74896064E+01 0.72565243E+02 1.643648 1.621462 -0.923824 2.447422 0.998011 3.456260 9.716973 0.480232 1.316393 -0.701612 -0.003230 0.030765 -0.026002 0.040410 -0.007720 -0.007410 -0.009994 -0.016228 0.018251 -0.019009 0.003424 0.015585 1.623942 1.450467 -0.130415 0.024050 1.827537 -0.108207 1.593822 -0.000065 36 H 7.399957 5.159784 13.969754 0.120023 0.895140 0.63998162E+01 0.60438677E+02 1.628375 1.549724 -1.169431 2.323378 0.995701 3.697629 10.733083 0.460878 1.407254 -0.680612 0.011229 0.004535 -0.027754 0.030281 -0.004953 -0.007213 -0.004180 -0.009276 -0.006336 -0.012415 0.004392 0.008023 1.667550 1.528277 -0.012136 -0.343661 1.334886 0.041496 2.139487 -0.000074 37 H 5.543810 8.516663 15.744789 0.097767 1.191229 0.91272967E+01 0.92811654E+02 1.867271 1.773939 -1.253572 2.283728 0.994373 3.723163 10.684734 0.465886 1.292905 -0.705557 0.033506 -0.002431 -0.036806 0.049832 -0.007260 -0.009887 -0.005992 -0.004186 0.015182 -0.016299 0.004877 0.011422 1.894868 2.122612 -0.012251 -0.490842 1.686684 0.131232 1.875307 0.000023 38 H 0.823745 9.424007 3.983125 0.130392 0.884768 0.62801263E+01 0.58921973E+02 1.609946 1.532584 -1.038999 2.396866 0.996770 3.546847 10.201120 0.465464 1.402527 -0.682423 -0.021824 -0.006318 0.025852 0.034417 -0.001045 -0.008976 -0.006540 -0.009301 -0.000473 -0.013018 0.002153 0.010865 1.651204 1.712287 -0.066639 -0.406145 1.373788 0.043057 1.867537 -0.000118 39 H 1.968953 7.512103 3.447980 0.126080 0.974045 0.71548878E+01 0.67825513E+02 1.582514 1.535891 -0.833808 2.490814 0.999640 3.219530 8.654223 0.522597 1.236372 -0.720147 -0.011855 -0.033001 0.022620 0.041729 0.005039 -0.010886 -0.010122 -0.001601 0.010935 -0.011615 -0.006673 0.018288 1.570517 1.359193 0.077984 -0.098962 1.755546 -0.252666 1.596811 0.000207 40 H 2.358486 10.771767 15.517558 0.122095 1.097970 0.85382604E+01 0.86502282E+02 1.846782 1.769556 -1.516651 2.152067 0.992291 4.050722 12.106239 0.439600 1.375278 -0.685780 -0.010947 -0.027380 -0.015368 0.033252 0.004710 -0.005357 0.001199 -0.004077 0.027233 -0.011006 0.000266 0.010740 1.884772 1.647965 0.323730 0.138427 2.470006 0.162570 1.536345 0.000006 41 H 3.597756 11.738029 15.476393 0.131539 1.100244 0.85649213E+01 0.85484382E+02 1.777706 1.723314 -0.890066 2.467057 0.998678 3.425093 9.651196 0.471961 1.300280 -0.706491 0.033092 0.004969 -0.016784 0.037436 0.005628 -0.006996 0.005159 0.020328 0.016128 -0.016504 0.002968 0.013536 1.788149 2.302624 0.135849 -0.137101 1.570736 -0.090625 1.491085 0.000408 42 H 0.410985 11.265209 4.633532 0.105752 1.001612 0.78681294E+01 0.78541588E+02 1.776268 1.730825 -1.454234 2.175182 0.992233 4.124377 12.462495 0.429746 1.427796 -0.675572 0.012811 -0.015792 0.023082 0.030762 -0.006022 -0.005594 -0.006202 0.004187 -0.000951 -0.012088 0.005107 0.006981 1.804416 1.668877 -0.217318 0.225813 1.663757 -0.230894 2.080612 0.000393 43 H -0.780106 11.418397 3.622520 0.114235 0.931418 0.71591419E+01 0.69806488E+02 1.700157 1.658431 -1.345594 2.240917 0.991346 3.936656 11.761725 0.436020 1.440672 -0.673965 -0.031685 -0.007251 -0.011626 0.034521 0.001250 -0.000105 0.005457 0.020972 -0.006598 -0.012382 0.000718 0.011664 1.725634 2.143618 0.223713 0.216427 1.460751 0.120829 1.572534 0.000957 44 H 1.354199 12.682198 8.447058 0.115588 1.108598 0.90172787E+01 0.91394171E+02 1.792924 1.771529 -0.987844 2.406602 0.997097 3.627257 10.384665 0.463032 1.305125 -0.704062 -0.013898 -0.005011 0.031317 0.034627 -0.000615 -0.006927 -0.000718 -0.010486 0.029428 -0.012367 0.000367 0.012000 1.789792 1.753734 0.029517 -0.258674 1.686863 -0.120905 1.928780 0.001659 45 H 0.950786 13.436354 7.136364 0.149925 0.945854 0.68865128E+01 0.66238395E+02 1.703434 1.616915 -1.249792 2.309418 0.994442 3.599887 10.546004 0.447290 1.423659 -0.678635 -0.025439 0.020177 -0.017130 0.036711 -0.001211 0.002610 -0.000539 -0.012135 0.010662 -0.008503 0.003460 0.005044 1.746924 1.983532 -0.400389 0.267753 1.732806 -0.123235 1.524434 0.000167 46 H 3.019415 11.515612 9.199554 0.142803 0.963004 0.69964166E+01 0.66251674E+02 1.602914 1.542687 -0.886152 2.478600 0.999291 3.209273 8.750219 0.507077 1.275591 -0.711325 0.000825 0.029013 0.028348 0.040572 -0.006236 0.004989 0.009486 -0.011668 0.032294 -0.016692 0.000237 0.016454 1.614964 1.383641 -0.163894 -0.023191 1.959021 0.288310 1.502230 0.000002 47 H 4.284421 9.730383 9.945464 0.125489 1.023142 0.75959259E+01 0.73124412E+02 1.638231 1.583450 -0.870961 2.469221 0.999403 3.290910 8.927721 0.514002 1.237825 -0.719610 0.012843 0.005699 0.038753 0.041221 -0.003320 0.001481 0.006236 -0.023683 0.038535 -0.018898 0.002504 0.016393 1.633097 1.522843 -0.069078 0.278545 1.429641 -0.071727 1.946806 -0.000106 48 H 3.754141 7.827317 6.494190 0.114258 0.972148 0.74896085E+01 0.72565262E+02 1.643647 1.621461 -0.923821 2.447422 0.998011 3.456259 9.716967 0.480232 1.316392 -0.701612 0.003230 -0.030765 -0.026001 0.040410 -0.007720 0.007410 0.009994 -0.016228 0.018251 -0.019009 0.003424 0.015585 1.623941 1.450466 -0.130415 -0.024050 1.827536 0.108207 1.593821 -0.000067 49 H 2.469912 9.569830 5.736754 0.120023 0.895141 0.63998198E+01 0.60438715E+02 1.628375 1.549724 -1.169429 2.323379 0.995701 3.697629 10.733080 0.460879 1.407252 -0.680612 -0.011229 -0.004535 -0.027754 0.030281 -0.004953 0.007213 0.004180 -0.009276 -0.006336 -0.012415 0.004392 0.008022 1.667550 1.528277 -0.012136 0.343661 1.334885 -0.041497 2.139487 -0.000075 50 H 4.326059 6.212951 7.511789 0.097768 1.191227 0.91272785E+01 0.92811400E+02 1.867267 1.773935 -1.253566 2.283731 0.994373 3.723158 10.684707 0.465887 1.292902 -0.705557 -0.033506 0.002431 -0.036805 0.049832 -0.007260 0.009887 0.005992 -0.004186 0.015181 -0.016299 0.004877 0.011422 1.894864 2.122607 -0.012251 0.490840 1.686681 -0.131231 1.875303 0.000020 51 H 0.092924 5.305607 12.216125 0.130392 0.884770 0.62801429E+01 0.58922166E+02 1.609948 1.532585 -1.039000 2.396865 0.996770 3.546851 10.201133 0.465464 1.402526 -0.682423 0.021824 0.006318 0.025852 0.034417 -0.001045 0.008976 0.006540 -0.009301 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-0.057648 0.020007 0.037641 10.187261 7.281722 0.342444 0.000370 12.883479 -6.276908 10.396583 0.050062 164 O 6.070641 1.120924 15.008759 -0.556320 37.808849 0.63140887E+03 0.15803284E+05 8.989829 7.897819 0.062300 2.074768 0.994292 28.015794 75.172333 0.660594 0.370455 -1.129940 0.019762 -0.025739 0.005605 0.032931 -0.031752 0.014335 0.019020 0.026624 0.076964 -0.054327 0.021444 0.032883 9.693232 11.588200 -0.442753 4.354819 7.334174 -1.819648 10.157322 0.073857 165 O 8.032344 3.013679 15.041691 -0.149765 27.156966 0.38106735E+03 0.84060654E+04 7.307050 6.099772 0.307426 2.239615 0.997824 22.393024 56.400749 0.758330 0.366148 -1.133296 -0.059044 -0.083547 0.155465 0.186106 -0.101549 -0.011785 -0.033579 -0.188371 -0.199044 -0.117389 -0.057133 0.174522 8.149949 6.828567 -2.975540 -0.716974 11.912843 -0.476572 5.708436 0.028791 166 O 3.583399 6.033250 2.157046 -0.427263 23.840299 0.37445791E+03 0.82081894E+04 6.400800 5.913400 0.877078 2.366789 0.998433 25.178793 62.815534 0.797919 0.350189 -1.148230 0.023022 0.053732 -0.038802 0.070162 0.043237 0.084167 -0.020975 -0.029093 -0.065280 -0.111966 0.032366 0.079601 6.372207 4.923127 0.442450 -0.484538 8.809684 -0.591101 5.383809 0.001285 167 O 4.191591 9.555101 0.227231 -0.079761 25.640056 0.33119087E+03 0.70732268E+04 7.066985 5.704127 -0.074927 2.125782 0.995806 21.652849 54.139295 0.778459 0.368410 -1.128485 -0.024324 -0.135483 0.076216 0.157341 -0.073516 -0.086511 0.039742 0.028232 -0.008260 -0.089976 -0.047755 0.137731 8.005828 9.148027 -3.491992 -2.671565 8.883684 1.820499 5.985775 0.005706 168 O 2.622644 11.786637 0.788721 -0.155738 31.024629 0.44639623E+03 0.10306092E+05 8.113675 6.742040 -0.391718 1.987937 0.996149 23.638413 62.113154 0.694767 0.381851 -1.114760 0.005668 -0.137427 -0.093036 0.166055 0.020092 -0.009687 -0.073866 -0.113759 0.384439 -0.124439 -0.037235 0.161674 9.005429 5.401034 -0.443140 0.380112 10.252955 -3.491153 11.362297 0.027917 169 O 1.837864 12.814764 13.936822 -0.432659 23.671039 0.34255546E+03 0.73332760E+04 6.323483 5.578642 0.903325 2.368072 0.999502 24.912651 61.139738 0.839811 0.340688 -1.157776 -0.001539 0.030440 0.023250 0.038335 0.032596 0.007276 -0.019839 -0.028040 0.006337 -0.043207 0.004029 0.039178 6.627561 4.097300 -0.134124 0.140645 5.461884 -1.344392 10.323501 0.168078 170 O 1.133668 13.476124 15.886397 -0.636721 42.133830 0.74755963E+03 0.19561440E+05 9.688107 8.597106 -0.158879 1.973777 0.996044 29.892792 82.622170 0.631337 0.370758 -1.127151 0.007507 -0.009961 -0.016707 0.020850 0.008686 -0.046664 0.053914 0.010909 -0.108170 -0.088481 0.027129 0.061352 10.275695 9.343678 -3.464954 -1.325302 12.521788 0.820069 8.961618 0.064991 171 O 0.986862 11.764543 2.812393 -0.168760 33.087449 0.45017338E+03 0.10413574E+05 8.474615 6.733695 -0.311366 2.005011 0.997748 23.816287 62.609385 0.701016 0.377710 -1.117979 -0.062442 -0.108870 0.121556 0.174721 -0.073331 -0.101611 0.044478 0.004467 0.014088 -0.106018 -0.043284 0.149302 9.875633 10.430308 -3.873498 -4.223109 9.801674 2.359035 9.394916 0.018913 172 O -1.008517 13.322936 5.254301 -0.605986 47.672694 0.63919606E+03 0.16035237E+05 10.459404 7.869884 0.177459 2.101209 0.994938 28.462634 76.272297 0.671941 0.363357 -1.136271 0.040912 0.003621 -0.029169 0.050376 -0.019039 0.005329 -0.015255 0.068079 0.109468 -0.059150 0.017049 0.042100 12.730926 15.480798 -1.704234 -8.502634 7.317732 1.969177 15.394247 0.046079 173 O 0.593457 14.110970 3.913968 -0.522139 31.533572 0.48821758E+03 0.11449657E+05 7.857803 6.827465 0.502404 2.225167 0.997944 26.766021 69.345997 0.729441 0.358044 -1.140482 -0.029275 0.010129 0.031126 0.043914 0.025500 0.020380 -0.046526 0.063022 -0.008018 -0.074827 0.031997 0.042830 8.404965 7.767629 2.381840 -2.176791 8.718290 -2.353833 8.728977 0.106644 174 O 2.919664 14.595575 8.585372 -0.549867 37.109943 0.53238047E+03 0.12739872E+05 8.795144 7.140147 0.444507 2.213007 0.995325 26.876712 70.002045 0.712754 0.359107 -1.141314 0.006133 0.008663 -0.044203 0.045460 -0.026709 0.033959 0.004626 -0.049029 0.031079 -0.057639 0.020002 0.037637 10.187267 7.281725 0.342445 -0.000369 12.883480 6.276913 10.396595 0.050046 175 O 3.799228 13.608690 6.775759 -0.556311 37.808516 0.63140178E+03 0.15803060E+05 8.989774 7.897773 0.062302 2.074771 0.994292 28.015648 75.171793 0.660596 0.370454 -1.129941 -0.019762 0.025739 0.005605 0.032931 -0.031749 -0.014336 -0.019020 0.026626 0.076958 -0.054324 0.021442 0.032882 9.693171 11.588121 -0.442757 -4.354793 7.334124 1.819636 10.157267 0.073878 176 O 1.837525 11.715935 6.808691 -0.149764 27.156814 0.38106506E+03 0.84060024E+04 7.307027 6.099757 0.307438 2.239620 0.997824 22.392952 56.400528 0.758330 0.366148 -1.133296 0.059042 0.083546 0.155464 0.186105 -0.101545 0.011783 0.033577 -0.188366 -0.199052 -0.117382 -0.057136 0.174518 8.149918 6.828545 -2.975525 0.716972 11.912787 0.476569 5.708422 0.028787 177 O 6.286470 8.696364 10.390046 -0.427262 23.840335 0.37445867E+03 0.82082109E+04 6.400809 5.913408 0.877078 2.366789 0.998433 25.178801 62.815586 0.797918 0.350189 -1.148230 -0.023023 -0.053732 -0.038802 0.070162 0.043237 -0.084167 0.020975 -0.029093 -0.065280 -0.111966 0.032365 0.079601 6.372216 4.923134 0.442452 0.484539 8.809696 0.591100 5.383817 0.001281 178 O 5.678278 5.174513 8.460231 -0.079762 25.639993 0.33119006E+03 0.70732044E+04 7.066970 5.704118 -0.074917 2.125786 0.995807 21.652832 54.139211 0.778460 0.368410 -1.128485 0.024323 0.135483 0.076216 0.157341 -0.073515 0.086510 -0.039742 0.028234 -0.008260 -0.089975 -0.047756 0.137731 8.005808 9.148001 -3.491978 2.671558 8.883658 -1.820495 5.985765 0.005702 179 O 7.247225 2.942977 9.021721 -0.155738 31.024518 0.44639451E+03 0.10306042E+05 8.113658 6.742029 -0.391713 1.987939 0.996149 23.638362 62.112981 0.694767 0.381851 -1.114760 -0.005668 0.137427 -0.093037 0.166055 0.020094 0.009685 0.073865 -0.113753 0.384435 -0.124436 -0.037237 0.161673 9.005407 5.401022 -0.443137 -0.380112 10.252933 3.491140 11.362265 0.027914 180 O 8.032005 1.914850 5.703822 -0.432646 23.670523 0.34254611E+03 0.73330333E+04 6.323448 5.578614 0.903303 2.368072 0.999502 24.912087 61.138376 0.839801 0.340694 -1.157770 0.001536 -0.030435 0.023254 0.038333 0.032559 -0.007270 0.019830 -0.028065 0.006263 -0.043164 0.004004 0.039160 6.627525 4.097281 -0.134122 -0.140643 5.461854 1.344380 10.323439 0.168070 181 O -0.216999 1.253490 7.653397 -0.636717 42.133439 0.74755131E+03 0.19561172E+05 9.688068 8.597076 -0.158872 1.973781 0.996044 29.892603 82.621607 0.631336 0.370759 -1.127150 -0.007506 0.009964 -0.016704 0.020849 0.008686 0.046668 -0.053912 0.010907 -0.108142 -0.088478 0.027123 0.061355 10.275651 9.343635 -3.464932 1.325295 12.521729 -0.820066 8.961588 0.064986 182 O -0.070193 2.965071 11.045393 -0.168759 33.087236 0.45017026E+03 0.10413482E+05 8.474575 6.733670 -0.311351 2.005017 0.997748 23.816200 62.609051 0.701017 0.377710 -1.117979 0.062443 0.108869 0.121556 0.174721 -0.073331 0.101608 -0.044480 0.004469 0.014088 -0.106014 -0.043286 0.149300 9.875582 10.430249 -3.873472 4.223079 9.801629 -2.359019 9.394867 0.018909 183 O 1.925186 1.406678 13.487301 -0.605995 47.672795 0.63919805E+03 0.16035299E+05 10.459421 7.869896 0.177460 2.101209 0.994938 28.462668 76.272418 0.671940 0.363357 -1.136271 -0.040911 -0.003618 -0.029171 0.050376 -0.019037 -0.005324 0.015256 0.068076 0.109466 -0.059148 0.017051 0.042097 12.730946 15.480828 -1.704236 8.502646 7.317746 -1.969178 15.394265 0.046063 184 O 0.323212 0.618644 12.146968 -0.522138 31.533489 0.48821601E+03 0.11449618E+05 7.857824 6.827482 0.502391 2.225163 0.997944 26.765868 69.345733 0.729435 0.358047 -1.140479 0.029279 -0.010128 0.031127 0.043918 0.025489 -0.020370 0.046510 0.063011 -0.008018 -0.074801 0.031983 0.042818 8.404989 7.767650 2.381846 2.176800 8.718311 2.353842 8.729005 0.106644 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 3.016963 The total net atomic charge of the unit cell is -0.000003 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= 11064 The rms potential error without charges in kcal/mol is= 7.79865 The rms potential error with partial charges in kcal/mol is= 0.47305 The RRMSE value at monopole order= 0.06066 The rms potential error with partial charges and cloud penetration in kcal/mol is= 0.45663 The RRMSE value at monopole order with cloud penetration is= 0.05855 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.25199 The RRMSE value at dipole order= 0.03231 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.23292 The RRMSE value at dipole order with cloud penetration= 0.02987 ****************************************************** 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.