176 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 12.126000 0.000000 0.000000 }, { 6.063011 11.135050 0.000000 }, { 5.685041 -0.000002 20.805262 }] Ho 16.515690 8.231919 9.868352 2.021403 Ho 10.578847 8.231920 0.534279 2.021938 Ho 7.358362 2.903129 10.936910 2.021403 Ho 13.295205 2.903128 20.270983 2.021938 Ho 13.547265 4.785621 5.201315 2.078299 Ho 10.326787 6.349427 15.603947 2.078299 Ho 7.484266 5.636785 5.201315 1.827920 Ho 16.389786 5.498263 15.603947 1.827920 H 7.982203 9.680812 8.630023 0.138782 H 11.506817 7.805669 7.918483 0.134806 H 3.334138 0.469898 8.438614 0.129912 H 12.085326 8.988211 9.982365 0.136382 H 14.429408 9.785481 7.005132 0.144654 H 7.430130 0.665875 7.213184 0.140860 H 6.986336 9.680812 1.772608 0.138619 H 15.587719 7.805670 2.484148 0.135536 H 11.634384 0.469899 1.964017 0.129674 H 15.009213 8.988212 0.420266 0.137156 H 12.665132 9.785482 3.397499 0.145330 H 7.538392 0.665876 3.189447 0.141845 H 15.891849 1.454236 12.175239 0.138782 H 12.367235 3.329379 12.886779 0.134806 H 20.539914 10.665150 12.366648 0.129912 H 11.788726 2.146837 10.822897 0.136382 H 9.444644 1.349567 13.800130 0.144654 H 16.443922 10.469173 13.592078 0.140860 H 16.887716 1.454236 19.032654 0.138619 H 8.286333 3.329378 18.321114 0.135536 H 12.239668 10.665149 18.841245 0.129673 H 8.864839 2.146836 20.384996 0.137155 H 11.208920 1.349566 17.407763 0.145330 H 16.335660 10.469172 17.615815 0.141845 C 14.576372 7.070756 7.325533 0.653425 C 7.280315 3.389508 7.516941 0.622870 C 6.386203 7.977149 7.240231 0.619781 C 7.894500 8.026143 7.483653 0.146048 C 8.503260 9.003801 8.215998 -0.168789 C 9.887980 9.008255 8.353313 0.132399 C 10.569320 7.899204 7.793651 -0.170934 C 9.887577 6.961633 7.073789 0.143393 C 10.471673 5.761274 6.326880 0.635429 C 4.447659 2.734767 9.487199 0.589535 C 4.826788 1.256033 9.543374 0.142819 C 4.116819 0.260559 8.942102 -0.214274 C 10.589276 10.074992 9.064853 0.109843 C 11.758714 9.870107 9.838808 -0.180669 C 12.414112 10.925710 10.373504 0.200812 C 7.590002 0.026723 11.228600 0.526995 C 14.023831 7.963787 6.235337 0.138206 C 14.054906 9.328944 6.260303 -0.156726 C 7.416486 2.483116 6.328961 0.151831 C 7.442255 1.117958 6.378893 -0.160725 C 12.518163 7.070756 3.077098 0.656803 C 7.688213 3.389509 2.885690 0.623969 C 8.582333 7.977150 3.162400 0.622218 C 7.074037 8.026144 2.918978 0.145331 C 6.465278 9.003801 2.186633 -0.168571 C 17.206558 9.008255 2.049318 0.133108 C 16.525216 7.899204 2.608980 -0.171880 C 5.080957 6.961633 3.328842 0.143040 C 4.496859 5.761274 4.075751 0.636353 C 10.520867 2.734768 0.915432 0.588244 C 10.141735 1.256034 0.859257 0.142132 C 10.851702 0.260560 1.460529 -0.213372 C 16.505264 10.074993 1.337778 0.109715 C 15.335826 9.870108 0.563823 -0.182311 C 14.680430 10.925711 0.029127 0.202540 C 13.063559 0.026722 19.979293 0.525092 C 13.070706 7.963787 4.167294 0.137525 C 13.039633 9.328944 4.142328 -0.158731 C 7.552039 2.483116 4.073670 0.151983 C 7.526268 1.117959 4.023738 -0.161950 C 9.297680 4.064292 13.479729 0.653425 C 16.593737 7.745540 13.288321 0.622870 C 17.487849 3.157899 13.565031 0.619781 C 15.979552 3.108905 13.321609 0.146047 C 15.370792 2.131247 12.589264 -0.168789 C 13.986072 2.126793 12.451949 0.132399 C 13.304732 3.235844 13.011611 -0.170934 C 13.986475 4.173415 13.731473 0.143393 C 13.402379 5.373774 14.478382 0.635429 C 19.426393 8.400281 11.318063 0.589535 C 19.047264 9.879015 11.261888 0.142819 C 19.757233 10.874489 11.863160 -0.214274 C 13.284776 1.060056 11.740409 0.109843 C 12.115338 1.264941 10.966454 -0.180669 C 11.459940 0.209338 10.431758 0.200812 C 10.221039 -0.026725 9.576662 0.526995 C 9.850221 3.171261 14.569925 0.138206 C 9.819146 1.806104 14.544959 -0.156726 C 16.457566 8.651932 14.476301 0.151831 C 16.431797 10.017090 14.426369 -0.160725 C 11.355889 4.064292 17.728164 0.656803 C 16.185839 7.745539 17.919572 0.623969 C 15.291719 3.157898 17.642862 0.622218 C 16.800015 3.108904 17.886284 0.145331 C 17.408774 2.131247 18.618629 -0.168571 C 6.667494 2.126793 18.755944 0.133108 C 7.348836 3.235844 18.196282 -0.171880 C 18.793095 4.173415 17.476420 0.143040 C 19.377193 5.373774 16.729511 0.636353 C 13.353185 8.400280 19.889830 0.588244 C 13.732317 9.879014 19.946005 0.142132 C 13.022350 10.874488 19.344733 -0.213372 C 7.368788 1.060055 19.467484 0.109715 C 8.538226 1.264940 20.241439 -0.182311 C 3.508581 0.209339 -0.029127 0.202540 C 4.747482 -0.026724 0.825969 0.525092 C 10.803346 3.171261 16.637968 0.137525 C 10.834419 1.806104 16.662934 -0.158731 C 16.322013 8.651932 16.731592 0.151983 C 16.347784 10.017089 16.781524 -0.161950 C 13.547270 10.041588 5.201315 0.128652 C 7.484261 0.411996 5.201315 0.106862 C 10.326782 1.093460 15.603947 0.128651 C 16.389791 10.723052 15.603947 0.106862 N 8.558482 7.041805 6.878220 -0.350399 N 5.909105 0.986564 10.273638 -0.411801 N 6.410052 7.041805 3.524411 -0.350036 N 9.059417 0.986565 0.128993 -0.412021 N 15.315570 4.093243 13.927042 -0.350399 N 17.964947 10.148484 10.531624 -0.411801 N 17.464000 4.093243 17.280851 -0.350036 N 14.814635 10.148483 20.676269 -0.412021 N 13.547267 7.286776 5.201315 -0.371725 N 7.484263 3.173489 5.201315 -0.354644 N 10.326785 3.848272 15.603947 -0.371725 N 16.389789 7.961559 15.603947 -0.354644 O 6.030676 7.224420 6.285270 -0.606228 O 17.746329 8.654160 7.947610 -0.653030 O 9.732336 5.030815 5.706883 -0.572774 O 11.753624 5.669967 6.447551 -0.726740 O 5.191925 3.500859 10.169612 -0.715913 O 15.644093 3.093316 8.792304 -0.572537 O 8.454048 0.995472 11.057997 -0.614042 O 13.509700 10.159618 12.075374 -0.530866 O 14.593413 5.863717 7.121641 -0.601355 O 14.865439 7.694319 8.401165 -0.687364 O 7.158176 4.609910 7.331774 -0.600490 O 7.351796 2.779308 8.621701 -0.671530 O 8.937859 7.224420 4.117361 -0.607676 O 9.348209 8.654161 2.455021 -0.654259 O 5.236195 5.030815 4.695748 -0.572403 O 15.340908 5.669967 3.955080 -0.727577 O 9.776602 3.500860 0.233019 -0.715499 O 11.450433 3.093317 1.610327 -0.572171 O 12.199515 0.995472 20.149896 -0.612792 O 19.269882 10.159618 19.132519 -0.530112 O 12.501119 5.863717 3.280990 -0.602694 O 12.229097 7.694319 2.001466 -0.688658 O 7.810354 4.609910 3.070857 -0.600446 O 7.616730 2.779308 1.780930 -0.673354 O 17.843376 3.910628 14.519992 -0.606228 O 6.127723 2.480888 12.857652 -0.653030 O 14.141716 6.104233 15.098379 -0.572774 O 12.120428 5.465081 14.357711 -0.726740 O 18.682127 7.634189 10.635650 -0.715913 O 8.229959 8.041732 12.012958 -0.572537 O 15.420004 10.139576 9.747265 -0.614042 O 10.364352 0.975430 8.729888 -0.530866 O 9.280639 5.271331 13.683621 -0.601355 O 9.008613 3.440729 12.404097 -0.687364 O 16.715876 6.525138 13.473488 -0.600490 O 16.522256 8.355740 12.183561 -0.671530 O 14.936193 3.910628 16.687901 -0.607676 O 14.525843 2.480887 18.350241 -0.654259 O 18.637857 6.104233 16.109514 -0.572404 O 8.533144 5.465081 16.850182 -0.727578 O 14.097450 7.634188 20.572243 -0.715498 O 12.423619 8.041731 19.194935 -0.572171 O 11.674537 10.139576 0.655366 -0.612792 O 4.604170 0.975430 1.672743 -0.530112 O 11.372933 5.271331 17.524272 -0.602694 O 11.644955 3.440729 18.803796 -0.688658 O 16.063698 6.525138 17.734405 -0.600446 O 16.257322 8.355740 19.024332 -0.673354 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 16.515690 8.231919 9.868352 2.021403 103.450566 0.21854921E+04 0.68447260E+05 14.568476 12.601440 2.276273 2.481118 0.999899 70.372181 159.384552 0.717756 0.272472 -1.329989 -0.048656 -0.046071 -0.007151 0.067388 -0.058809 -0.123385 -0.033413 -0.075777 -0.092836 -0.169178 0.062530 0.106648 16.526674 15.451716 0.266261 2.883712 11.888426 1.488473 22.239881 0.000004 2 Ho 10.578847 8.231920 0.534279 2.021938 103.469192 0.21858815E+04 0.68462709E+05 14.571038 12.603317 2.272582 2.480228 0.999894 70.365486 159.374713 0.717636 0.272505 -1.329946 0.048380 -0.046664 0.006515 0.067532 0.057871 -0.123036 0.032840 -0.075355 -0.088833 -0.167954 0.061926 0.106028 16.529948 15.452369 -0.265454 2.883756 11.889113 -1.487580 22.248362 0.000004 3 Ho 7.358362 2.903129 10.936910 2.021403 103.450552 0.21854917E+04 0.68447246E+05 14.568474 12.601439 2.276273 2.481118 0.999899 70.372179 159.384543 0.717756 0.272472 -1.329989 0.048656 0.046071 0.007151 0.067388 -0.058809 -0.123385 -0.033413 -0.075777 -0.092836 -0.169178 0.062530 0.106648 16.526672 15.451714 0.266260 2.883707 11.888423 1.488472 22.239879 0.000003 4 Ho 13.295205 2.903128 20.270983 2.021938 103.469192 0.21858815E+04 0.68462707E+05 14.571038 12.603317 2.272581 2.480228 0.999894 70.365482 159.374704 0.717636 0.272505 -1.329946 -0.048380 0.046665 -0.006515 0.067533 0.057871 -0.123036 0.032840 -0.075355 -0.088834 -0.167954 0.061926 0.106028 16.529949 15.452371 -0.265455 2.883759 11.889113 -1.487581 22.248363 0.000004 5 Ho 13.547265 4.785621 5.201315 2.078299 65.357039 0.13654209E+04 0.38109031E+05 10.468304 9.759224 3.211107 2.792186 0.999082 67.193846 144.777403 0.838976 0.261574 -1.340463 -0.001534 -0.100512 -0.000064 0.100524 0.000515 0.084348 0.000001 -0.039569 0.295719 -0.104167 -0.029499 0.133666 10.946257 12.953475 0.000267 -1.391663 10.802630 -0.000126 9.082666 0.000003 6 Ho 10.326787 6.349427 15.603947 2.078299 65.356979 0.13654193E+04 0.38108976E+05 10.468296 9.759216 3.211113 2.792188 0.999082 67.193841 144.777360 0.838976 0.261574 -1.340463 0.001534 0.100513 0.000063 0.100524 0.000515 0.084348 0.000000 -0.039569 0.295718 -0.104167 -0.029499 0.133666 10.946248 12.953463 0.000267 -1.391661 10.802622 -0.000127 9.082659 0.000002 7 Ho 7.484266 5.636785 5.201315 1.827920 158.917533 0.36077273E+04 0.12773415E+06 20.371723 17.174471 2.682781 2.542246 0.999629 76.719946 183.153467 0.564246 0.306594 -1.294769 0.000181 -0.009551 0.000193 0.009554 0.000657 -0.135879 0.000084 0.248047 -0.044795 -0.116567 -0.096060 0.212626 23.812205 20.016478 0.001996 3.499981 27.699909 0.000820 23.720228 0.000005 8 Ho 16.389786 5.498263 15.603947 1.827920 158.917513 0.36077267E+04 0.12773412E+06 20.371724 17.174472 2.682780 2.542246 0.999629 76.719948 183.153485 0.564246 0.306595 -1.294769 -0.000181 0.009552 -0.000193 0.009556 0.000657 -0.135879 0.000084 0.248047 -0.044795 -0.116567 -0.096060 0.212626 23.812206 20.016476 0.001996 3.499981 27.699912 0.000822 23.720231 0.000006 9 H 7.982203 9.680812 8.630023 0.138782 1.052328 0.78407304E+01 0.77562075E+02 1.793554 1.703083 -1.279249 2.291424 0.993818 3.633734 10.641793 0.446341 1.387223 -0.686053 -0.023533 0.026007 0.017030 0.038990 -0.009906 -0.000332 0.007380 -0.007525 -0.022797 -0.012022 -0.004078 0.016100 1.824690 1.865426 -0.233806 -0.289380 1.881387 0.415385 1.727258 0.000001 10 H 11.506817 7.805669 7.918483 0.134806 1.037067 0.76293493E+01 0.74447632E+02 1.725313 1.640421 -1.250494 2.300585 0.994387 3.542339 10.076528 0.474557 1.322678 -0.699026 0.036387 -0.009997 0.006210 0.038243 -0.005814 0.005601 0.001977 0.012267 -0.021197 -0.010627 -0.002395 0.013023 1.752294 2.344651 -0.010693 0.057854 1.466245 0.113368 1.445985 0.000001 11 H 3.334138 0.469898 8.438614 0.129912 1.361728 0.11258977E+02 0.12028402E+03 2.030442 1.966943 -1.359290 2.236013 0.994433 3.751015 10.923101 0.444919 1.288593 -0.708329 -0.029808 0.006877 -0.016348 0.034685 0.001372 0.009851 0.003236 0.020757 -0.005021 -0.011014 -0.005817 0.016831 2.013913 2.343026 -0.018109 0.397665 1.866504 -0.010908 1.832208 0.000002 12 H 12.085326 8.988211 9.982365 0.136382 1.173080 0.89863350E+01 0.90578004E+02 1.831626 1.752964 -1.025389 2.405589 0.997542 3.423748 9.626862 0.473883 1.282315 -0.710485 0.013728 -0.033592 0.011394 0.038036 -0.003171 0.005668 -0.003408 -0.017149 -0.039337 -0.015619 -0.000751 0.016371 1.834915 1.674450 -0.218901 0.104004 2.272907 -0.022881 1.557390 0.000001 13 H 14.429408 9.785481 7.005132 0.144654 1.015879 0.74805268E+01 0.73487885E+02 1.777724 1.682689 -1.382049 2.244326 0.993194 3.719883 11.028978 0.439254 1.419407 -0.678846 0.016922 0.018475 0.027782 0.037410 0.003248 0.003136 0.005467 -0.005394 0.005039 -0.005179 -0.003698 0.008877 1.810979 1.586610 0.093114 0.355980 1.781141 0.301760 2.065186 0.000001 14 H 7.430130 0.665875 7.213184 0.140860 0.915117 0.65393600E+01 0.62180953E+02 1.665327 1.578965 -1.261972 2.302163 0.993981 3.621997 10.599940 0.450550 1.429686 -0.676939 0.001000 -0.015625 0.036858 0.040046 -0.000376 -0.002976 -0.008553 -0.014586 0.037372 -0.014002 -0.003231 0.017233 1.703196 1.317613 -0.027473 -0.045592 1.718553 -0.306339 2.073422 0.000000 15 H 6.986336 9.680812 1.772608 0.138619 1.056018 0.78747980E+01 0.77982442E+02 1.797389 1.706461 -1.282923 2.289415 0.993814 3.640263 10.666118 0.446030 1.386707 -0.686127 0.023446 0.025672 -0.017304 0.038836 0.009882 -0.000286 -0.007437 -0.007749 -0.023466 -0.012171 -0.004056 0.016227 1.828688 1.869549 0.234661 -0.290431 1.885547 -0.416895 1.730966 0.000000 16 H 15.587719 7.805670 2.484148 0.135536 1.035690 0.76136784E+01 0.74220893E+02 1.719966 1.635711 -1.162661 2.339750 0.995295 3.536386 10.038840 0.476787 1.317801 -0.700008 -0.036004 -0.010153 -0.006218 0.037922 0.005610 0.005575 -0.002126 0.012402 -0.022228 -0.010841 -0.002231 0.013072 1.746714 2.335799 0.010643 0.057546 1.462240 -0.112772 1.442102 0.000001 17 H 11.634384 0.469899 1.964017 0.129674 1.360839 0.11247128E+02 0.12010731E+03 2.028267 1.964882 -1.359299 2.236026 0.994483 3.748606 10.908321 0.445570 1.287249 -0.708623 0.029947 0.006858 0.016045 0.034660 -0.001328 0.009940 -0.003190 0.020381 -0.004682 -0.010883 -0.005854 0.016737 2.011742 2.340460 0.018122 0.397176 1.864392 0.010971 1.830373 0.000002 18 H 15.009213 8.988212 0.420266 0.137156 1.169617 0.89535404E+01 0.90164518E+02 1.828040 1.749784 -1.021186 2.407987 0.997658 3.418223 9.606742 0.474308 1.282346 -0.710485 -0.013883 -0.033415 -0.011473 0.037959 0.002985 0.005541 0.003200 -0.017135 -0.039650 -0.015599 -0.000673 0.016271 1.831278 1.671420 0.218125 0.103649 2.267660 0.022817 1.554755 0.000001 19 H 12.665132 9.785482 3.397499 0.145330 1.015724 0.74804032E+01 0.73495340E+02 1.778278 1.683233 -1.387788 2.242070 0.993201 3.721288 11.038196 0.438911 1.420348 -0.678650 -0.017139 0.017884 -0.027456 0.036979 -0.003285 0.003116 -0.005568 -0.005883 0.005088 -0.005385 -0.003676 0.009061 1.811545 1.587079 -0.093052 0.356057 1.781796 -0.301747 2.065761 0.000001 20 H 7.538392 0.665876 3.189447 0.141845 0.910272 0.65017733E+01 0.61791033E+02 1.666141 1.579699 -1.286288 2.293531 0.993534 3.622490 10.630317 0.447780 1.439289 -0.675189 -0.001167 -0.015221 -0.036422 0.039491 0.000424 -0.003185 0.008514 -0.014561 0.037185 -0.014032 -0.003151 0.017183 1.704057 1.318162 0.027508 -0.045630 1.719450 0.306538 2.074559 0.000000 21 H 15.891849 1.454236 12.175239 0.138782 1.052328 0.78407296E+01 0.77562077E+02 1.793555 1.703084 -1.279250 2.291424 0.993818 3.633735 10.641802 0.446341 1.387225 -0.686053 0.023533 -0.026007 -0.017030 0.038990 -0.009906 -0.000332 0.007381 -0.007525 -0.022798 -0.012022 -0.004078 0.016100 1.824691 1.865427 -0.233806 -0.289380 1.881388 0.415386 1.727259 0.000000 22 H 12.367235 3.329379 12.886779 0.134806 1.037065 0.76293377E+01 0.74447493E+02 1.725313 1.640420 -1.250493 2.300586 0.994387 3.542336 10.076519 0.474557 1.322679 -0.699026 -0.036387 0.009997 -0.006210 0.038243 -0.005814 0.005601 0.001977 0.012267 -0.021196 -0.010627 -0.002395 0.013023 1.752293 2.344650 -0.010693 0.057853 1.466244 0.113368 1.445984 0.000001 23 H 20.539914 10.665150 12.366648 0.129912 1.361729 0.11258991E+02 0.12028422E+03 2.030444 1.966945 -1.359291 2.236012 0.994433 3.751017 10.923113 0.444919 1.288594 -0.708329 0.029808 -0.006877 0.016348 0.034685 0.001372 0.009851 0.003236 0.020758 -0.005022 -0.011014 -0.005817 0.016831 2.013915 2.343029 -0.018109 0.397665 1.866506 -0.010908 1.832210 0.000002 24 H 11.788726 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0.18605917E+05 9.714045 8.468312 -0.120490 1.999042 0.994488 29.312133 80.225623 0.632753 0.374044 -1.126144 0.073172 0.110648 -0.019465 0.134074 -0.040059 -0.050543 -0.008119 -0.032332 -0.124452 -0.081316 0.012056 0.069260 10.527087 13.632860 -1.150200 0.307792 10.402021 -0.940889 7.546380 -0.000002 172 O 4.604170 0.975430 1.672743 -0.530112 29.212551 0.47441113E+03 0.11035841E+05 7.366632 6.648784 0.794380 2.285688 0.999205 27.705988 71.268095 0.753520 0.349431 -1.148540 0.006958 0.012044 -0.028151 0.031400 0.027847 -0.085991 0.023920 -0.087598 -0.124589 -0.125737 0.053041 0.072696 7.682535 6.326269 0.731026 1.265425 7.862573 3.179859 8.858763 -0.000005 173 O 11.372933 5.271331 17.524272 -0.602694 37.671946 0.61439404E+03 0.15342521E+05 9.059914 7.846296 0.083757 2.059560 0.994869 29.116910 79.208385 0.652744 0.375763 -1.120810 0.042296 -0.041588 0.097185 0.113857 -0.006697 -0.062971 -0.011087 0.094317 -0.183981 -0.087873 -0.014259 0.102131 9.603910 7.488595 0.895769 0.890248 13.898466 -0.118367 7.424669 -0.000000 174 O 11.644955 3.440729 18.803796 -0.688658 43.312082 0.61626195E+03 0.15318783E+05 9.733738 7.654325 0.485229 2.169143 0.998641 29.592258 78.927617 0.691142 0.356517 -1.141723 -0.086456 0.009327 -0.063545 0.107702 -0.023500 -0.041482 -0.081678 0.050610 -0.027906 -0.111586 0.038159 0.073426 11.066552 9.539763 -1.551704 5.067852 8.002154 -3.552504 15.657739 -0.000000 175 O 16.063698 6.525138 17.734405 -0.600446 42.876758 0.60784458E+03 0.15093251E+05 9.826446 7.719480 0.220174 2.102758 0.997606 28.733294 77.187785 0.670967 0.367633 -1.130323 -0.022759 0.021140 0.055111 0.063262 0.000974 0.006152 0.033171 0.060564 -0.315408 -0.113422 0.030294 0.083128 11.643459 6.068699 -0.376013 -0.553956 20.019124 3.279482 8.842554 -0.000001 176 O 16.257322 8.355740 19.024332 -0.673354 50.911861 0.69610159E+03 0.17870682E+05 11.013907 8.264359 0.144551 2.059605 0.997189 30.064548 81.972336 0.648426 0.367940 -1.130716 -0.034103 0.009392 -0.093510 0.099977 -0.002698 -0.002487 0.061540 0.095726 -0.107920 -0.094540 0.028332 0.066208 13.507136 7.053692 -0.522493 -1.770240 10.587502 6.476529 22.880215 -0.000001 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 0.000240 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= 66790 The rms potential error without charges in kcal/mol is= 12.82709 The rms potential error with partial charges in kcal/mol is= 2.58597 The RRMSE value at monopole order= 0.20160 The rms potential error with partial charges and cloud penetration in kcal/mol is= 2.57045 The RRMSE value at monopole order with cloud penetration is= 0.20039 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 1.09857 The RRMSE value at dipole order= 0.08564 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 1.07837 The RRMSE value at dipole order with cloud penetration= 0.08407 ****************************************************** 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.