176 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 10.476700 0.000000 0.000000 }, { 0.000000 14.452300 0.000000 }, { 0.000000 -7.076678 22.339627 }] Ho 9.744064 6.780005 17.268755 2.041285 Ho 9.744064 -2.942866 16.240685 2.041170 Ho 0.732636 0.595473 5.070872 2.041170 Ho 0.732636 10.318344 6.098942 2.041287 P 9.065698 8.471444 8.447283 0.865825 P 9.065698 2.442517 2.722530 0.865820 P 1.411002 -1.095822 13.892344 0.865820 P 1.411002 4.933105 19.617097 0.865824 H 9.249878 6.471973 10.510795 0.110399 H 9.352550 6.533706 12.825180 0.125460 H 9.157683 -3.944013 12.746991 0.121383 H 9.094823 10.472599 10.437074 0.117843 H 6.499745 8.036789 9.699866 0.111186 H 4.297542 8.545930 9.114568 0.124252 H 5.591415 10.074879 5.642990 0.125965 H 7.771616 9.597504 6.223820 0.122312 H 1.008906 7.097502 7.988651 0.120771 H 1.612364 5.022612 7.193360 0.129159 H 8.214780 3.991017 6.914115 0.123542 H 7.609227 6.083071 7.682598 0.109471 H 9.249878 4.441988 0.659019 0.110399 H 9.352550 -2.696423 20.684261 0.125459 H 9.157683 7.781296 20.762449 0.121382 H 9.094823 0.441362 0.732740 0.117842 H 6.499745 2.877172 1.469947 0.111186 H 4.297542 2.368031 2.055246 0.124251 H 5.591415 0.839082 5.526824 0.125963 H 7.771616 1.316457 4.945993 0.122310 H 1.008906 3.816459 3.181163 0.120770 H 1.612364 5.891349 3.976454 0.129161 H 8.214780 6.922944 4.255699 0.123542 H 7.609227 4.830890 3.487216 0.109470 H 1.226822 0.903649 11.828832 0.110398 H 1.124150 0.841916 9.514447 0.125460 H 1.319017 11.319635 9.592636 0.121383 H 1.381877 -3.096977 11.902553 0.117842 H 3.976955 -0.661167 12.639761 0.111187 H 6.179158 -1.170308 13.225059 0.124252 H 4.885285 -2.699257 16.696637 0.125966 H 2.705084 -2.221882 16.115807 0.122312 H 9.467794 0.278120 14.350976 0.120771 H 8.864336 2.353010 15.146267 0.129159 H 2.261920 3.384605 15.425512 0.123542 H 2.867473 1.292551 14.657029 0.109470 H 1.226822 2.933634 21.680608 0.110398 H 1.124150 10.072045 1.655366 0.125460 H 1.319017 -0.405674 1.577178 0.121383 H 1.381877 6.934260 21.606887 0.117843 H 3.976955 4.498450 20.869680 0.111187 H 6.179158 5.007591 20.284381 0.124253 H 4.885285 6.536540 16.812803 0.125967 H 2.705084 6.059165 17.393634 0.122312 H 9.467794 3.559163 19.158464 0.120770 H 8.864336 1.484273 18.363173 0.129158 H 2.261920 0.452678 18.083928 0.123541 H 2.867473 2.544732 18.852411 0.109470 H 2.594031 -5.307509 16.754720 0.022591 H 7.882669 -1.769170 5.584907 0.022594 C 9.162922 8.469215 10.241825 -0.129325 C 9.236259 7.287323 10.957140 -0.103903 C 9.288642 7.327465 12.345101 -0.086885 C 9.247783 8.528034 13.017077 -0.011342 C 9.178637 9.693433 12.299082 -0.093064 C 9.137778 9.675636 10.913578 -0.077794 C 9.291785 8.543647 14.518970 0.667208 C 7.346262 8.800777 8.031766 -0.135238 C 6.315355 8.459904 8.893406 -0.102616 C 4.995291 8.758120 8.535971 -0.103218 C 4.726039 9.371013 7.322036 0.003877 C 5.772662 9.674978 6.462854 -0.087540 C 7.077011 9.392357 6.807555 -0.072271 C 3.323209 9.709223 6.947847 0.563181 C 9.473032 6.814216 7.888346 -0.144999 C 0.353065 6.478864 7.760786 -0.076847 C 0.713463 5.236273 7.299026 -0.090765 C 10.205353 4.290092 6.987389 -0.000047 C 8.870622 4.616195 7.125894 -0.093403 C 8.509176 5.872330 7.581399 -0.092668 C 0.103719 2.964699 6.408345 0.553805 C 9.162922 2.444746 0.927988 -0.129325 C 9.236259 3.626638 0.212673 -0.103903 C 9.288642 -3.490182 21.164339 -0.086885 C 9.247783 -4.690751 20.492363 -0.011343 C 9.178637 -5.856150 21.210359 -0.093065 C 9.137778 1.238325 0.256236 -0.077795 C 9.291785 -4.706364 18.990470 0.667186 C 7.346262 2.113184 3.138047 -0.135237 C 6.315355 2.454057 2.276408 -0.102616 C 4.995291 2.155841 2.633842 -0.103220 C 4.726039 1.542948 3.847777 0.003873 C 5.772662 1.238983 4.706959 -0.087542 C 7.077011 1.521604 4.362259 -0.072272 C 3.323209 1.204738 4.221966 0.563177 C 9.473032 4.099745 3.281468 -0.144999 C 0.353065 4.435097 3.409027 -0.076848 C 0.713463 5.677688 3.870787 -0.090765 C 10.205353 6.623869 4.182425 -0.000042 C 8.870622 6.297766 4.043919 -0.093403 C 8.509176 5.041631 3.588414 -0.092670 C 0.103719 7.949262 4.761468 0.553828 C 1.313778 -1.093593 12.097802 -0.129325 C 1.240441 0.088299 11.382487 -0.103903 C 1.188058 0.048157 9.994526 -0.086886 C 1.228917 -1.152412 9.322550 -0.011342 C 1.298063 -2.317811 10.040545 -0.093065 C 1.338922 -2.300014 11.426049 -0.077795 C 1.184915 -1.168025 7.820657 0.667186 C 3.130438 -1.425155 14.307861 -0.135237 C 4.161345 -1.084282 13.446221 -0.102616 C 5.481409 -1.382498 13.803656 -0.103219 C 5.750661 -1.995391 15.017591 0.003875 C 4.704038 -2.299356 15.876773 -0.087541 C 3.399689 -2.016735 15.532072 -0.072273 C 7.153491 -2.333601 15.391780 0.563173 C 1.003668 0.561406 14.451281 -0.144999 C 10.123635 0.896758 14.578841 -0.076848 C 9.763237 2.139349 15.040601 -0.090765 C 0.271347 3.085530 15.352238 -0.000042 C 1.606078 2.759427 15.213733 -0.093402 C 1.967524 1.503292 14.758228 -0.092670 C 10.372981 4.410923 15.931282 0.553826 C 1.313778 4.930876 21.411639 -0.129326 C 1.240441 3.748984 22.126954 -0.103904 C 1.188058 10.865804 1.175288 -0.086886 C 1.228917 12.066373 1.847264 -0.011342 C 1.298063 13.231772 1.129268 -0.093064 C 1.338922 6.137297 22.083391 -0.077794 C 1.184915 12.081986 3.349157 0.667208 C 3.130438 5.262438 19.201580 -0.135237 C 4.161345 4.921565 20.063219 -0.102616 C 5.481409 5.219781 19.705785 -0.103218 C 5.750661 5.832674 18.491850 0.003877 C 4.704038 6.136639 17.632668 -0.087540 C 3.399689 5.854018 17.977368 -0.072272 C 7.153491 6.170884 18.117661 0.563183 C 1.003668 3.275877 19.058159 -0.145000 C 10.123635 2.940525 18.930600 -0.076847 C 9.763237 1.697934 18.468840 -0.090764 C 0.271347 0.751753 18.157202 -0.000048 C 1.606078 1.077856 18.295708 -0.093402 C 1.967524 2.333991 18.751213 -0.092668 C 10.372981 -0.573640 17.578159 0.553809 C 1.664748 -5.307509 16.754720 0.578829 C 8.811952 -1.769170 5.584907 0.578831 O 9.385028 7.441467 15.105832 -0.632067 O 9.216353 -4.795462 15.091758 -0.668903 O 2.355162 9.345502 7.667183 -0.568841 O 3.125200 10.380487 5.882694 -0.558530 O 1.293872 2.745281 6.047114 -0.582443 O 9.691995 2.087441 6.234990 -0.588768 O 9.976961 9.514293 7.859751 -0.747010 O 1.165009 8.042759 16.953320 -0.589065 O 9.385028 -3.604184 18.403608 -0.632058 O 9.216353 -5.819555 18.417682 -0.668855 O 2.355162 1.568459 3.502630 -0.568796 O 3.125200 0.533474 5.287120 -0.558520 O 1.293872 8.168680 5.122700 -0.582516 O 9.691995 8.826520 4.934824 -0.588850 O 9.976961 1.399668 3.310063 -0.746982 O 1.165009 -4.205476 16.556121 -0.589079 O 1.091672 -0.065845 7.233795 -0.632058 O 1.260347 -2.281216 7.247869 -0.668855 O 8.121538 -1.969880 14.672444 -0.568797 O 7.351500 -3.004865 16.456933 -0.558519 O 9.182828 4.630341 16.292513 -0.582513 O 0.784705 5.288181 16.104637 -0.588847 O 0.499739 -2.138671 14.479876 -0.746981 O 9.311691 -0.667137 5.386307 -0.589082 O 1.091672 10.979806 3.936019 -0.632066 O 1.260347 -1.257123 3.921945 -0.668902 O 8.121538 5.807163 18.836997 -0.568839 O 7.351500 6.842148 17.052507 -0.558532 O 9.182828 -0.793058 17.216927 -0.582448 O 0.784705 -1.450898 17.404803 -0.588775 O 0.499739 5.975954 19.029564 -0.747010 O 9.311691 11.581098 5.783506 -0.589068 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 Ho 9.744064 6.780005 17.268755 2.041285 148.698305 0.31655218E+04 0.10752951E+06 18.213103 14.918618 2.382200 2.511987 0.999752 70.317774 159.802656 0.683881 0.263659 -1.356333 0.015092 0.018172 0.016949 0.029074 -0.019872 0.030334 0.021752 0.013596 0.142515 -0.057014 -0.004493 0.061507 22.422110 19.815601 -1.912578 -0.661298 26.621635 0.076316 20.829095 0.003571 2 Ho 9.744064 -2.942866 16.240685 2.041170 148.734117 0.31664246E+04 0.10756845E+06 18.216306 14.921044 2.381864 2.511825 0.999749 70.323207 159.824102 0.683801 0.263670 -1.356312 0.015057 -0.018222 -0.016960 0.029093 0.019869 -0.030403 0.021732 0.013601 0.142613 -0.057041 -0.004529 0.061570 22.426191 19.818852 1.912364 0.661528 26.626532 0.076227 20.833190 0.003577 3 Ho 0.732636 0.595473 5.070872 2.041170 148.733853 0.31664176E+04 0.10756815E+06 18.216281 14.921024 2.381865 2.511826 0.999749 70.323188 159.823987 0.683802 0.263670 -1.356312 -0.015058 -0.018221 -0.016958 0.029091 -0.019868 0.030401 0.021734 0.013599 0.142615 -0.057040 -0.004530 0.061570 22.426163 19.818821 -1.912359 -0.661524 26.626498 0.076226 20.833171 0.003561 4 Ho 0.732636 10.318344 6.098942 2.041287 148.697931 0.31655123E+04 0.10752909E+06 18.213060 14.918583 2.382205 2.511988 0.999752 70.317803 159.802588 0.683883 0.263659 -1.356334 -0.015092 0.018173 0.016948 0.029073 0.019871 -0.030334 0.021752 0.013593 0.142517 -0.057013 -0.004494 0.061508 22.422058 19.815559 1.912571 0.661303 26.621570 0.076325 20.829045 0.003564 5 P 9.065698 8.471444 8.447283 0.865825 108.216602 0.18710763E+04 0.61743395E+05 17.898285 13.414224 0.034389 1.798079 0.998564 54.414841 170.341011 0.514679 0.360638 -1.132021 0.083704 0.091652 -0.047374 0.132856 0.009312 0.010806 -0.003258 -0.011762 -0.066492 -0.026810 0.004571 0.022239 22.843535 21.667154 -1.145196 -1.033064 21.263224 2.401188 25.600226 0.000098 6 P 9.065698 2.442517 2.722530 0.865820 108.217365 0.18710930E+04 0.61744080E+05 17.898363 13.414280 0.034388 1.798079 0.998564 54.414924 170.341394 0.514678 0.360637 -1.132021 0.083703 -0.091647 0.047375 0.132852 -0.009310 -0.010803 -0.003259 -0.011753 -0.066483 -0.026805 0.004571 0.022233 22.843640 21.667161 1.145188 1.033023 21.263450 2.401204 25.600309 0.000096 7 P 1.411002 -1.095822 13.892344 0.865820 108.217362 0.18710930E+04 0.61744077E+05 17.898359 13.414277 0.034390 1.798079 0.998564 54.414942 170.341429 0.514678 0.360637 -1.132021 -0.083704 -0.091647 0.047375 0.132853 0.009310 0.010803 -0.003259 -0.011752 -0.066482 -0.026805 0.004572 0.022233 22.843633 21.667169 -1.145185 -1.033019 21.263438 2.401193 25.600293 0.000102 8 P 1.411002 4.933105 19.617097 0.865824 108.216688 0.18710781E+04 0.61743467E+05 17.898293 13.414229 0.034389 1.798080 0.998564 54.414854 170.341050 0.514679 0.360637 -1.132021 -0.083705 0.091651 -0.047374 0.132856 -0.009311 -0.010807 -0.003258 -0.011761 -0.066493 -0.026810 0.004572 0.022239 22.843546 21.667164 1.145195 1.033073 21.263220 2.401187 25.600256 0.000100 9 H 9.249878 6.471973 10.510795 0.110399 1.163121 0.83712317E+01 0.82010512E+02 1.736046 1.622484 -1.000503 2.397523 0.998609 3.361440 8.997071 0.530180 1.179242 -0.733356 0.002497 -0.039126 -0.010990 0.040717 -0.002678 0.001532 -0.000531 -0.035266 -0.011935 -0.016030 -0.003812 0.019842 1.793714 1.321690 -0.044094 -0.011014 2.088649 0.495132 1.970803 0.000043 10 H 9.352550 6.533706 12.825180 0.125460 1.038117 0.72503832E+01 0.68401609E+02 1.602004 1.504926 -0.836449 2.489949 0.999593 3.142344 8.206055 0.554243 1.171388 -0.735882 0.003156 -0.035628 0.020493 0.041223 -0.002073 0.000564 -0.003403 -0.030315 -0.003174 -0.014778 -0.001721 0.016499 1.644415 1.227478 -0.070183 0.057588 1.919700 -0.406762 1.786065 0.000065 11 H 9.157683 -3.944013 12.746991 0.121383 1.050928 0.74913510E+01 0.72641834E+02 1.724536 1.610999 -1.229934 2.302152 0.994943 3.572225 10.072224 0.486203 1.299158 -0.703390 -0.002050 0.035910 0.017247 0.039890 -0.001605 0.000602 -0.001271 -0.027953 -0.008122 -0.012743 -0.002773 0.015515 1.788621 1.374188 0.021062 -0.027859 2.117455 0.454008 1.874219 0.000063 12 H 9.094823 10.472599 10.437074 0.117843 1.138518 0.84539946E+01 0.83283253E+02 1.742380 1.657996 -0.858942 2.477112 0.999157 3.309026 8.971911 0.509887 1.219372 -0.724993 -0.001708 0.035798 -0.019922 0.041004 -0.006430 0.001261 -0.004020 -0.030785 0.014700 -0.019140 0.003303 0.015837 1.773878 1.421236 0.062828 0.015025 2.053748 -0.364673 1.846651 -0.000005 13 H 6.499745 8.036789 9.699866 0.111186 1.176417 0.86330622E+01 0.85186978E+02 1.750841 1.650615 -0.961570 2.419531 0.998701 3.345147 8.971199 0.524493 1.183472 -0.733064 -0.000145 -0.017970 0.036421 0.040613 -0.000403 -0.007074 -0.011982 0.010578 0.028742 -0.016477 -0.001087 0.017564 1.789454 1.686142 -0.150828 0.290257 1.521051 -0.339269 2.161170 0.000016 14 H 4.297542 8.545930 9.114568 0.124252 1.080340 0.76568941E+01 0.72641143E+02 1.593415 1.507322 -0.901884 2.456746 0.998993 3.113848 7.942615 0.580211 1.112732 -0.751422 -0.028831 -0.009356 0.026081 0.039987 0.000848 -0.006347 -0.011461 0.012836 0.024788 -0.016190 -0.000161 0.016352 1.624930 2.000035 0.083501 -0.326247 1.295579 -0.104542 1.579175 0.000367 15 H 5.591415 10.074879 5.642990 0.125965 1.083945 0.78426939E+01 0.75123422E+02 1.624913 1.548734 -0.856422 2.481227 0.999418 3.131093 8.120879 0.557540 1.146885 -0.743061 -0.006053 0.017550 -0.036760 0.041182 0.000431 -0.003917 -0.010574 0.011983 0.034817 -0.015929 -0.000635 0.016564 1.641720 1.593597 -0.108170 0.168121 1.458673 -0.329277 1.872890 0.000422 16 H 7.771616 9.597504 6.223820 0.122312 1.066497 0.73949778E+01 0.71705592E+02 1.755975 1.609840 -1.349199 2.240041 0.994773 3.687202 10.505967 0.480651 1.314196 -0.699119 0.026671 0.009964 -0.030134 0.041457 -0.002897 -0.001497 -0.009357 0.011672 0.038627 -0.016046 0.000054 0.015991 1.852353 2.286099 0.141594 -0.510566 1.521109 -0.144634 1.749852 0.000260 17 H 1.008906 7.097502 7.988651 0.120771 1.097269 0.78838798E+01 0.77226243E+02 1.766797 1.648655 -1.076702 2.376006 0.997086 3.497815 9.827360 0.483649 1.292858 -0.706107 0.033921 0.025591 0.008769 0.043387 0.000288 0.002666 0.011169 0.011945 -0.030227 -0.017721 0.005991 0.011730 1.840964 1.927483 0.505806 0.138818 2.101803 0.227896 1.493606 0.000164 18 H 1.612364 5.022612 7.193360 0.129159 1.052418 0.76968554E+01 0.73561140E+02 1.610684 1.549394 -0.809663 2.506127 0.999677 3.112817 8.129156 0.547935 1.169612 -0.737617 0.040474 -0.006159 -0.006384 0.041434 0.002511 0.000202 0.003103 0.017435 -0.042425 -0.014875 -0.001282 0.016156 1.619547 2.014447 -0.208961 -0.063098 1.519616 0.086971 1.324578 0.000200 19 H 8.214780 3.991017 6.914115 0.123542 1.068601 0.77342605E+01 0.74242029E+02 1.640439 1.561777 -0.855421 2.479447 0.999373 3.212093 8.493790 0.539541 1.182635 -0.733262 -0.031065 -0.026847 -0.008240 0.041877 0.005266 -0.000100 0.004749 0.013374 -0.042905 -0.015786 0.000049 0.015737 1.669276 1.704143 0.359697 0.122968 1.901190 0.236743 1.402496 0.000249 20 H 7.609227 6.083071 7.682598 0.109471 1.120877 0.81979705E+01 0.79953705E+02 1.700685 1.612440 -0.960313 2.417909 0.998804 3.329507 8.913254 0.528058 1.189302 -0.731256 -0.039969 0.001543 0.000828 0.040008 0.005884 0.002129 0.005098 0.017921 -0.033897 -0.013799 -0.003020 0.016818 1.736510 2.209078 -0.333400 -0.149415 1.614823 0.136531 1.385630 0.000005 21 H 9.249878 4.441988 0.659019 0.110399 1.163116 0.83711769E+01 0.82009779E+02 1.736034 1.622474 -1.000502 2.397524 0.998609 3.361430 8.997011 0.530184 1.179235 -0.733357 0.002497 0.039126 0.010990 0.040717 0.002678 -0.001532 -0.000531 -0.035266 -0.011936 -0.016030 -0.003812 0.019842 1.793702 1.321683 0.044094 0.011014 2.088634 0.495127 1.970789 0.000043 22 H 9.352550 -2.696423 20.684261 0.125459 1.038119 0.72503999E+01 0.68401785E+02 1.602004 1.504926 -0.836446 2.489950 0.999593 3.142348 8.206058 0.554244 1.171385 -0.735882 0.003156 0.035629 -0.020492 0.041222 0.002073 -0.000564 -0.003403 -0.030315 -0.003175 -0.014777 -0.001722 0.016499 1.644415 1.227478 0.070183 -0.057588 1.919700 -0.406762 1.786065 0.000066 23 H 9.157683 7.781296 20.762449 0.121382 1.050922 0.74912966E+01 0.72641192E+02 1.724532 1.610996 -1.229920 2.302159 0.994943 3.572216 10.072199 0.486202 1.299161 -0.703389 -0.002050 -0.035911 -0.017247 0.039891 0.001605 -0.000602 -0.001271 -0.027953 -0.008123 -0.012743 -0.002773 0.015516 1.788616 1.374185 -0.021062 0.027859 2.117451 0.454006 1.874213 0.000063 24 H 9.094823 0.441362 0.732740 0.117842 1.138523 0.84540367E+01 0.83283758E+02 1.742383 1.657999 -0.858953 2.477106 0.999157 3.309035 8.971936 0.509888 1.219370 -0.724994 -0.001708 -0.035798 0.019922 0.041003 0.006430 -0.001262 -0.004020 -0.030785 0.014698 -0.019140 0.003302 0.015837 1.773882 1.421238 -0.062828 -0.015025 2.053753 -0.364674 1.846654 -0.000005 25 H 6.499745 2.877172 1.469947 0.111186 1.176408 0.86329684E+01 0.85185718E+02 1.750822 1.650598 -0.961569 2.419531 0.998701 3.345132 8.971106 0.524500 1.183461 -0.733066 -0.000145 0.017970 -0.036421 0.040613 0.000403 0.007074 -0.011982 0.010577 0.028741 -0.016476 -0.001088 0.017564 1.789434 1.686123 0.150826 -0.290252 1.521036 -0.339263 2.161144 0.000015 26 H 4.297542 2.368031 2.055246 0.124251 1.080346 0.76569435E+01 0.72641706E+02 1.593418 1.507324 -0.901898 2.456737 0.998993 3.113859 7.942640 0.580212 1.112728 -0.751423 -0.028830 0.009357 -0.026081 0.039987 -0.000848 0.006348 -0.011461 0.012835 0.024790 -0.016190 -0.000163 0.016352 1.624933 2.000039 -0.083501 0.326248 1.295582 -0.104543 1.579177 0.000365 27 H 5.591415 0.839082 5.526824 0.125963 1.083953 0.78427595E+01 0.75124166E+02 1.624916 1.548737 -0.856435 2.481220 0.999418 3.131105 8.120902 0.557542 1.146880 -0.743062 -0.006053 -0.017550 0.036759 0.041181 -0.000431 0.003918 -0.010574 0.011983 0.034818 -0.015929 -0.000636 0.016565 1.641723 1.593599 0.108170 -0.168121 1.458676 -0.329278 1.872894 0.000420 28 H 7.771616 1.316457 4.945993 0.122310 1.066496 0.73949620E+01 0.71705336E+02 1.755967 1.609834 -1.349194 2.240042 0.994774 3.687190 10.505894 0.480655 1.314188 -0.699121 0.026671 -0.009965 0.030133 0.041457 0.002896 0.001496 -0.009358 0.011671 0.038626 -0.016045 0.000053 0.015991 1.852344 2.286086 -0.141593 0.510562 1.521102 -0.144632 1.749844 0.000260 29 H 1.008906 3.816459 3.181163 0.120770 1.097280 0.78839663E+01 0.77227258E+02 1.766803 1.648660 -1.076716 2.375998 0.997086 3.497830 9.827395 0.483651 1.292851 -0.706109 0.033920 -0.025591 -0.008769 0.043386 -0.000287 -0.002666 0.011169 0.011944 -0.030227 -0.017720 0.005991 0.011729 1.840971 1.927490 -0.505808 -0.138819 2.101812 0.227899 1.493611 0.000163 30 H 1.612364 5.891349 3.976454 0.129161 1.052414 0.76968233E+01 0.73560747E+02 1.610679 1.549390 -0.809666 2.506126 0.999677 3.112812 8.129135 0.547937 1.169610 -0.737618 0.040474 0.006159 0.006384 0.041434 -0.002511 -0.000202 0.003103 0.017434 -0.042426 -0.014875 -0.001281 0.016156 1.619542 2.014439 0.208960 0.063098 1.519612 0.086971 1.324575 0.000202 31 H 8.214780 6.922944 4.255699 0.123542 1.068602 0.77342657E+01 0.74242098E+02 1.640440 1.561778 -0.855423 2.479446 0.999373 3.212095 8.493799 0.539540 1.182636 -0.733262 -0.031065 0.026847 0.008240 0.041877 -0.005266 0.000100 0.004749 0.013374 -0.042906 -0.015786 0.000050 0.015736 1.669277 1.704144 -0.359696 -0.122968 1.901191 0.236743 1.402497 0.000251 32 H 7.609227 4.830890 3.487216 0.109470 1.120879 0.81979826E+01 0.79953822E+02 1.700684 1.612439 -0.960318 2.417907 0.998804 3.329509 8.913248 0.528060 1.189299 -0.731257 -0.039969 -0.001543 -0.000828 0.040008 -0.005884 -0.002129 0.005098 0.017921 -0.033897 -0.013799 -0.003020 0.016818 1.736509 2.209077 0.333400 0.149414 1.614823 0.136531 1.385629 0.000006 33 H 1.226822 0.903649 11.828832 0.110398 1.163121 0.83712238E+01 0.82010423E+02 1.736046 1.622484 -1.000503 2.397523 0.998609 3.361440 8.997073 0.530179 1.179243 -0.733356 -0.002497 0.039126 0.010990 0.040717 -0.002678 0.001532 -0.000531 -0.035266 -0.011936 -0.016030 -0.003812 0.019842 1.793714 1.321690 -0.044094 -0.011014 2.088649 0.495132 1.970803 0.000043 34 H 1.124150 0.841916 9.514447 0.125460 1.038123 0.72504425E+01 0.68402366E+02 1.602016 1.504937 -0.836446 2.489950 0.999593 3.142357 8.206123 0.554238 1.171395 -0.735880 -0.003156 0.035629 -0.020492 0.041222 -0.002073 0.000564 -0.003403 -0.030315 -0.003175 -0.014778 -0.001722 0.016499 1.644428 1.227486 -0.070184 0.057589 1.919716 -0.406767 1.786081 0.000060 35 H 1.319017 11.319635 9.592636 0.121383 1.050921 0.74912892E+01 0.72641108E+02 1.724532 1.610995 -1.229920 2.302159 0.994943 3.572215 10.072198 0.486202 1.299162 -0.703389 0.002050 -0.035911 -0.017247 0.039891 -0.001605 0.000602 -0.001271 -0.027953 -0.008123 -0.012743 -0.002773 0.015515 1.788616 1.374185 0.021063 -0.027859 2.117452 0.454006 1.874211 0.000063 36 H 1.381877 -3.096977 11.902553 0.117842 1.138523 0.84540330E+01 0.83283695E+02 1.742381 1.657997 -0.858953 2.477106 0.999157 3.309035 8.971928 0.509889 1.219368 -0.724994 0.001708 -0.035798 0.019922 0.041003 -0.006430 0.001262 -0.004020 -0.030785 0.014697 -0.019140 0.003302 0.015837 1.773879 1.421237 0.062828 0.015025 2.053750 -0.364673 1.846651 -0.000003 37 H 3.976955 -0.661167 12.639761 0.111187 1.176417 0.86330649E+01 0.85187026E+02 1.750842 1.650616 -0.961571 2.419530 0.998701 3.345149 8.971211 0.524493 1.183473 -0.733063 0.000145 0.017970 -0.036421 0.040613 -0.000403 -0.007074 -0.011982 0.010577 0.028741 -0.016476 -0.001087 0.017564 1.789455 1.686143 -0.150829 0.290257 1.521052 -0.339269 2.161171 0.000014 38 H 6.179158 -1.170308 13.225059 0.124252 1.080349 0.76569786E+01 0.72642185E+02 1.593428 1.507333 -0.901886 2.456744 0.998993 3.113862 7.942678 0.580206 1.112736 -0.751421 0.028830 0.009356 -0.026081 0.039987 0.000848 -0.006348 -0.011461 0.012836 0.024788 -0.016190 -0.000162 0.016352 1.624943 2.000053 0.083501 -0.326251 1.295588 -0.104544 1.579187 0.000366 39 H 4.885285 -2.699257 16.696637 0.125966 1.083943 0.78426714E+01 0.75123115E+02 1.624906 1.548729 -0.856417 2.481229 0.999418 3.131090 8.120853 0.557543 1.146880 -0.743062 0.006053 -0.017550 0.036759 0.041181 0.000431 -0.003917 -0.010574 0.011984 0.034817 -0.015930 -0.000635 0.016565 1.641714 1.593590 -0.108169 0.168120 1.458668 -0.329275 1.872883 0.000427 40 H 2.705084 -2.221882 16.115807 0.122312 1.066499 0.73949905E+01 0.71705689E+02 1.755971 1.609837 -1.349199 2.240040 0.994774 3.687197 10.505923 0.480654 1.314188 -0.699121 -0.026671 -0.009965 0.030133 0.041457 -0.002896 -0.001496 -0.009358 0.011671 0.038626 -0.016045 0.000053 0.015991 1.852348 2.286090 0.141594 -0.510564 1.521105 -0.144633 1.749849 0.000263 41 H 9.467794 0.278120 14.350976 0.120771 1.097274 0.78839199E+01 0.77226706E+02 1.766799 1.648656 -1.076707 2.376003 0.997086 3.497822 9.827373 0.483650 1.292853 -0.706108 -0.033920 -0.025591 -0.008769 0.043386 0.000288 0.002666 0.011169 0.011944 -0.030227 -0.017720 0.005991 0.011730 1.840966 1.927485 0.505806 0.138819 2.101806 0.227899 1.493608 0.000166 42 H 8.864336 2.353010 15.146267 0.129159 1.052412 0.76967999E+01 0.73560447E+02 1.610675 1.549386 -0.809662 2.506127 0.999677 3.112808 8.129113 0.547938 1.169609 -0.737618 -0.040474 0.006159 0.006385 0.041434 0.002511 0.000202 0.003104 0.017434 -0.042426 -0.014875 -0.001281 0.016156 1.619538 2.014434 -0.208959 -0.063097 1.519609 0.086971 1.324572 0.000207 43 H 2.261920 3.384605 15.425512 0.123542 1.068596 0.77342123E+01 0.74241417E+02 1.640431 1.561770 -0.855419 2.479448 0.999373 3.212085 8.493748 0.539544 1.182631 -0.733263 0.031064 0.026847 0.008240 0.041876 0.005266 -0.000100 0.004749 0.013374 -0.042906 -0.015786 0.000050 0.015736 1.669267 1.704134 0.359693 0.122967 1.901179 0.236741 1.402489 0.000254 44 H 2.867473 1.292551 14.657029 0.109470 1.120879 0.81979831E+01 0.79953838E+02 1.700684 1.612440 -0.960317 2.417907 0.998804 3.329510 8.913255 0.528059 1.189300 -0.731257 0.039969 -0.001543 -0.000828 0.040008 0.005884 0.002129 0.005098 0.017921 -0.033897 -0.013798 -0.003020 0.016818 1.736510 2.209078 -0.333400 -0.149415 1.614823 0.136531 1.385630 0.000009 45 H 1.226822 2.933634 21.680608 0.110398 1.163119 0.83712128E+01 0.82010265E+02 1.736042 1.622481 -1.000500 2.397524 0.998609 3.361437 8.997054 0.530181 1.179240 -0.733356 -0.002497 -0.039126 -0.010990 0.040717 0.002678 -0.001532 -0.000531 -0.035266 -0.011936 -0.016030 -0.003812 0.019842 1.793711 1.321688 0.044094 0.011014 2.088644 0.495131 1.970800 0.000043 46 H 1.124150 10.072045 1.655366 0.125460 1.038117 0.72503920E+01 0.68401758E+02 1.602009 1.504931 -0.836447 2.489950 0.999593 3.142347 8.206084 0.554239 1.171394 -0.735880 -0.003156 -0.035628 0.020493 0.041223 0.002073 -0.000564 -0.003403 -0.030315 -0.003174 -0.014778 -0.001721 0.016499 1.644420 1.227482 0.070184 -0.057588 1.919707 -0.406764 1.786071 0.000062 47 H 1.319017 -0.405674 1.577178 0.121383 1.050929 0.74913571E+01 0.72641907E+02 1.724537 1.611000 -1.229934 2.302153 0.994943 3.572225 10.072225 0.486203 1.299158 -0.703390 0.002050 0.035910 0.017247 0.039890 0.001605 -0.000602 -0.001271 -0.027953 -0.008121 -0.012743 -0.002772 0.015515 1.788622 1.374189 -0.021062 0.027859 2.117455 0.454008 1.874221 0.000061 48 H 1.381877 6.934260 21.606887 0.117843 1.138517 0.84539766E+01 0.83283000E+02 1.742376 1.657992 -0.858942 2.477112 0.999157 3.309022 8.971885 0.509889 1.219368 -0.724994 0.001708 0.035798 -0.019922 0.041004 0.006430 -0.001261 -0.004020 -0.030785 0.014700 -0.019140 0.003303 0.015837 1.773874 1.421233 -0.062827 -0.015025 2.053743 -0.364671 1.846646 -0.000003 49 H 3.976955 4.498450 20.869680 0.111187 1.176424 0.86331308E+01 0.85187870E+02 1.750852 1.650624 -0.961573 2.419529 0.998701 3.345158 8.971256 0.524490 1.183476 -0.733063 0.000145 -0.017970 0.036421 0.040613 0.000404 0.007074 -0.011982 0.010578 0.028742 -0.016476 -0.001087 0.017564 1.789465 1.686153 0.150830 -0.290260 1.521059 -0.339272 2.161185 0.000014 50 H 6.179158 5.007591 20.284381 0.124253 1.080344 0.76569294E+01 0.72641615E+02 1.593425 1.507329 -0.901880 2.456748 0.998993 3.113852 7.942652 0.580206 1.112738 -0.751420 0.028831 -0.009356 0.026081 0.039987 -0.000848 0.006347 -0.011461 0.012837 0.024788 -0.016190 -0.000161 0.016351 1.624939 2.000049 -0.083501 0.326250 1.295585 -0.104543 1.579183 0.000366 51 H 4.885285 6.536540 16.812803 0.125967 1.083935 0.78425952E+01 0.75122178E+02 1.624896 1.548719 -0.856413 2.481231 0.999418 3.131078 8.120802 0.557546 1.146877 -0.743063 0.006053 0.017550 -0.036760 0.041181 -0.000431 0.003917 -0.010574 0.011984 0.034818 -0.015930 -0.000635 0.016564 1.641703 1.593580 0.108168 -0.168118 1.458659 -0.329271 1.872869 0.000427 52 H 2.705084 6.059165 17.393634 0.122312 1.066496 0.73949595E+01 0.71705351E+02 1.755971 1.609837 -1.349196 2.240042 0.994773 3.687196 10.505936 0.480652 1.314193 -0.699120 -0.026671 0.009964 -0.030134 0.041457 0.002897 0.001497 -0.009357 0.011672 0.038628 -0.016045 0.000054 0.015991 1.852349 2.286093 -0.141593 0.510564 1.521106 -0.144633 1.749848 0.000262 53 H 9.467794 3.559163 19.158464 0.120770 1.097268 0.78838657E+01 0.77226072E+02 1.766796 1.648654 -1.076700 2.376007 0.997086 3.497813 9.827353 0.483649 1.292858 -0.706107 -0.033920 0.025591 0.008769 0.043387 -0.000288 -0.002666 0.011169 0.011944 -0.030227 -0.017721 0.005991 0.011730 1.840963 1.927482 -0.505805 -0.138818 2.101801 0.227896 1.493605 0.000166 54 H 8.864336 1.484273 18.363173 0.129158 1.052422 0.76968949E+01 0.73561596E+02 1.610687 1.549397 -0.809672 2.506121 0.999677 3.112824 8.129173 0.547936 1.169610 -0.737618 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1.184915 12.081986 3.349157 0.667208 23.983066 0.22668378E+03 0.45923512E+04 7.752534 5.397937 -0.102197 2.044660 0.999202 21.366086 59.681580 0.627227 0.482022 -1.011747 0.014971 0.001713 0.074847 0.076349 -0.009049 0.018901 0.001599 0.162942 -0.258269 -0.087889 -0.038786 0.126675 9.796916 4.236130 0.397338 -0.528719 10.596911 -0.729533 14.557705 -0.000449 129 C 3.130438 5.262438 19.201580 -0.135237 38.624480 0.54062628E+03 0.13373135E+05 10.003110 7.815831 -0.195196 1.921386 0.997979 29.867171 87.034007 0.584367 0.423725 -1.063446 0.066799 0.026696 -0.023332 0.075625 -0.004963 0.000488 0.010005 -0.014785 -0.067893 -0.025014 0.002786 0.022227 11.852009 17.804015 1.998566 -0.835794 6.875411 -2.458776 10.876602 0.000686 130 C 4.161345 4.921565 20.063219 -0.102616 33.423118 0.41971425E+03 0.97939192E+04 9.008962 6.836629 0.139246 2.014044 0.999764 29.284462 84.235833 0.628553 0.417601 -1.062046 0.021205 0.018915 -0.023950 0.037162 -0.004733 0.016815 -0.019251 -0.048721 0.100883 -0.044788 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0.220968 2.107901 0.996109 28.412318 75.454412 0.694764 0.364634 -1.131999 0.032305 0.037228 0.042563 0.065124 -0.058971 -0.040630 -0.025790 0.007859 -0.001619 -0.084881 0.022299 0.062581 9.902228 8.487782 -2.393708 -1.177685 14.275251 2.262688 6.943652 0.063793 175 O 0.499739 5.975954 19.029564 -0.747010 50.774117 0.82002578E+03 0.21931006E+05 11.107204 9.048086 -0.256483 1.929669 0.994700 31.234886 86.905715 0.611727 0.374384 -1.125887 0.019245 0.002672 0.058305 0.061457 -0.014158 -0.004749 -0.014307 -0.000588 -0.069167 -0.030380 0.003603 0.026777 13.225614 13.585702 -5.463377 4.106971 13.817883 -3.609682 12.273258 0.001294 176 O 9.311691 11.581098 5.783506 -0.589068 39.807211 0.56277344E+03 0.13659279E+05 9.242510 7.367976 0.333484 2.147683 0.997657 27.881531 73.203150 0.697618 0.361738 -1.138909 -0.070578 0.067660 -0.021731 0.100157 -0.019301 0.012042 0.013513 -0.102677 0.167749 -0.084268 0.023295 0.060973 10.836163 8.230551 -3.081233 0.501866 17.500820 -3.017310 6.777119 0.044424 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 1.792281 The total net atomic charge of the unit cell is -0.000006 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= 207504 The rms potential error without charges in kcal/mol is= 3.85057 The rms potential error with partial charges in kcal/mol is= 0.93727 The RRMSE value at monopole order= 0.24341 The rms potential error with partial charges and cloud penetration in kcal/mol is= 0.93050 The RRMSE value at monopole order with cloud penetration is= 0.24165 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.39553 The RRMSE value at dipole order= 0.10272 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.38384 The RRMSE value at dipole order with cloud penetration= 0.09968 ****************************************************** 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.