252 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 12.609600 0.000000 0.000000 }, { 0.000000 13.007900 0.000000 }, { 0.000000 0.000000 22.501400 }] Nd 0.144002 10.914018 11.415410 2.013984 Nd 6.448802 8.597832 11.085990 2.013984 Nd 12.465598 2.093882 0.164710 2.013984 Nd 6.160798 4.410068 22.336690 2.013984 Nd 12.465598 2.093882 11.085990 2.013984 Nd 6.160798 4.410068 11.415410 2.013984 Nd 0.144002 10.914018 22.336690 2.013984 Nd 6.448802 8.597832 0.164710 2.013984 Nd 10.548561 9.211674 5.625350 2.033669 Nd 4.243761 10.300176 16.876050 2.033669 Nd 2.061039 3.796226 16.876050 2.033669 Nd 8.365839 2.707724 5.625350 2.033669 H 1.938096 6.209971 13.725854 0.315143 H 12.496114 7.271416 14.857674 0.133497 H 11.934986 8.577409 14.189383 0.132682 H 11.735755 6.040869 12.922554 0.089793 H 11.040966 7.353366 12.416273 0.096086 H 9.560599 7.322147 14.169132 0.155322 H 9.545467 5.882172 13.552593 0.151111 H 10.343655 6.160541 14.871175 0.136280 H 8.242896 0.293979 8.775546 0.315143 H 6.191314 12.240434 7.643726 0.133497 H 5.630186 10.934441 8.312017 0.132682 H 5.430955 0.463081 9.578846 0.089793 H 4.736166 12.158484 10.085127 0.096086 H 3.255799 12.189703 8.332268 0.155322 H 3.240667 0.621778 8.948807 0.151111 H 4.038855 0.343409 7.630225 0.136279 H 10.671504 6.797929 2.475154 0.315143 H 0.113486 5.736484 3.606974 0.133497 H 0.674614 4.430491 2.938683 0.132682 H 0.873845 6.967031 1.671854 0.089793 H 1.568634 5.654534 1.165573 0.096086 H 3.049001 5.685753 2.918432 0.155322 H 3.064133 7.125728 2.301893 0.151111 H 2.265945 6.847359 3.620475 0.136279 H 4.366704 12.713921 20.026246 0.315143 H 6.418286 0.767466 18.894426 0.133497 H 6.979414 2.073459 19.562717 0.132682 H 7.178645 12.544819 20.829546 0.089793 H 7.873434 0.849416 21.335827 0.096086 H 9.353801 0.818197 19.582968 0.155322 H 9.368933 12.386122 20.199507 0.151111 H 8.570745 12.664491 18.880925 0.136280 H 10.671504 6.797929 8.775546 0.315143 H 0.113486 5.736484 7.643726 0.133497 H 0.674614 4.430491 8.312017 0.132682 H 0.873845 6.967031 9.578846 0.089793 H 1.568634 5.654534 10.085127 0.096086 H 3.049001 5.685753 8.332268 0.155322 H 3.064133 7.125728 8.948807 0.151111 H 2.265945 6.847359 7.630225 0.136279 H 4.366704 12.713921 13.725854 0.315143 H 6.418286 0.767466 14.857674 0.133497 H 6.979414 2.073459 14.189383 0.132682 H 7.178645 12.544819 12.922554 0.089793 H 7.873434 0.849416 12.416273 0.096086 H 9.353801 0.818197 14.169132 0.155322 H 9.368933 12.386122 13.552593 0.151111 H 8.570745 12.664491 14.871175 0.136279 H 1.938096 6.209971 20.026246 0.315143 H 12.496114 7.271416 18.894426 0.133497 H 11.934986 8.577409 19.562717 0.132682 H 11.735755 6.040869 20.829546 0.089793 H 11.040966 7.353366 21.335827 0.096086 H 9.560599 7.322147 19.582968 0.155322 H 9.545467 5.882172 20.199507 0.151111 H 10.343655 6.160541 18.880925 0.136279 H 8.242896 0.293979 2.475154 0.315143 H 6.191314 12.240434 3.606974 0.133497 H 5.630186 10.934441 2.938683 0.132682 H 5.430955 0.463081 1.671854 0.089793 H 4.736166 12.158484 1.165573 0.096086 H 3.255799 12.189703 2.918432 0.155322 H 3.240667 0.621778 2.301893 0.151111 H 4.038855 0.343409 3.620475 0.136279 H 8.858244 6.174850 5.625350 0.007595 H 2.553444 0.329100 16.876050 0.007595 H 3.751356 6.833050 16.876050 0.007595 H 10.056156 12.678800 5.625350 0.007595 C 2.509310 8.501963 11.835511 0.010069 C 2.922905 7.289627 12.352144 0.011444 C 0.978505 7.859373 13.244999 0.421197 C 3.042696 9.374794 10.742618 0.641707 C 4.013636 6.338750 12.086402 0.604663 C 12.314535 7.703278 14.008472 -0.307577 C 11.308289 6.862968 13.210572 -0.095273 C 10.076331 6.526063 14.025123 -0.447671 C 11.918594 10.787451 8.227637 0.490938 C 11.679012 9.350079 8.759795 0.517558 C 8.814110 11.009887 10.665889 0.010069 C 9.227705 12.222223 10.149256 0.011444 C 7.283305 11.652477 9.256401 0.421197 C 9.347496 10.137056 11.758782 0.641707 C 10.318436 0.165200 10.414998 0.604662 C 6.009735 11.808572 8.492928 -0.307577 C 5.003489 12.648882 9.290828 -0.095273 C 3.771531 -0.022113 8.476277 -0.447671 C 5.613794 8.724399 14.273763 0.490938 C 5.374212 10.161771 13.741605 0.517558 C 10.100290 4.505937 0.584811 0.010069 C 9.686695 5.718273 1.101444 0.011444 C 11.631095 5.148527 1.994299 0.421197 C 9.566904 3.633106 21.993318 0.641707 C 8.595964 6.669150 0.835702 0.604663 C 0.295065 5.304622 2.757772 -0.307577 C 1.301311 6.144932 1.959872 -0.095272 C 2.533269 6.481837 2.774423 -0.447671 C 0.691006 2.220449 19.478337 0.490938 C 0.930588 3.657821 20.010495 0.517558 C 3.795490 1.998013 21.916589 0.010069 C 3.381895 0.785677 21.399956 0.011444 C 5.326295 1.355423 20.507101 0.421197 C 3.262104 2.870844 0.508082 0.641707 C 2.291164 12.842700 21.665698 0.604662 C 6.599865 1.199328 19.743628 -0.307577 C 7.606111 0.359018 20.541528 -0.095273 C 8.838069 0.022113 19.726977 -0.447671 C 6.995806 4.283501 3.023063 0.490938 C 7.235388 2.846129 2.490905 0.517558 C 10.100290 4.505937 10.665889 0.010069 C 9.686695 5.718273 10.149256 0.011444 C 11.631095 5.148527 9.256401 0.421197 C 9.566904 3.633106 11.758782 0.641707 C 8.595964 6.669150 10.414998 0.604663 C 0.295065 5.304622 8.492928 -0.307577 C 1.301311 6.144932 9.290828 -0.095272 C 2.533269 6.481837 8.476277 -0.447671 C 0.691006 2.220449 14.273763 0.490938 C 0.930588 3.657821 13.741605 0.517558 C 3.795490 1.998013 11.835511 0.010069 C 3.381895 0.785677 12.352144 0.011444 C 5.326295 1.355423 13.244999 0.421197 C 3.262104 2.870844 10.742618 0.641707 C 2.291164 12.842700 12.086402 0.604663 C 6.599865 1.199328 14.008472 -0.307577 C 7.606111 0.359018 13.210572 -0.095273 C 8.838069 0.022113 14.025123 -0.447671 C 6.995806 4.283501 8.227637 0.490938 C 7.235388 2.846129 8.759795 0.517558 C 2.509310 8.501963 21.916589 0.010069 C 2.922905 7.289627 21.399956 0.011444 C 0.978505 7.859373 20.507101 0.421197 C 3.042696 9.374794 0.508082 0.641707 C 4.013636 6.338750 21.665698 0.604662 C 12.314535 7.703278 19.743628 -0.307577 C 11.308289 6.862968 20.541528 -0.095272 C 10.076331 6.526063 19.726977 -0.447671 C 11.918594 10.787451 3.023063 0.490938 C 11.679012 9.350079 2.490905 0.517558 C 8.814110 11.009887 0.584811 0.010069 C 9.227705 12.222223 1.101444 0.011444 C 7.283305 11.652477 1.994299 0.421197 C 9.347496 10.137056 21.993318 0.641707 C 10.318436 0.165200 0.835702 0.604663 C 6.009735 11.808572 2.757772 -0.307577 C 5.003489 12.648882 1.959872 -0.095273 C 3.771531 -0.022113 2.774423 -0.447671 C 5.613794 8.724399 19.478337 0.490938 C 5.374212 10.161771 20.010495 0.517559 C 9.742177 5.883473 5.625350 0.581497 C 3.437377 0.620477 16.876050 0.581497 C 2.867423 7.124427 16.876050 0.581497 C 9.172223 12.387423 5.625350 0.581497 N 1.292484 8.841470 12.399396 -0.509441 N 1.936835 6.922804 13.246349 -0.289985 N 7.597284 10.670380 10.102004 -0.509441 N 8.241635 12.589046 9.255051 -0.289985 N 11.317116 4.166430 1.148696 -0.509441 N 10.672765 6.085096 1.995649 -0.289985 N 5.012316 2.337520 21.352704 -0.509441 N 4.367965 0.418854 20.505751 -0.289985 N 11.317116 4.166430 10.102004 -0.509441 N 10.672765 6.085096 9.255051 -0.289985 N 5.012316 2.337520 12.399396 -0.509441 N 4.367965 0.418854 13.246349 -0.289985 N 1.292484 8.841470 21.352704 -0.509441 N 1.936835 6.922804 20.505751 -0.289985 N 7.597284 10.670380 1.148696 -0.509441 N 8.241635 12.589046 1.995649 -0.289985 O 2.206050 10.179072 10.243537 -0.608693 O 4.225099 9.254340 10.358970 -0.654357 O 4.917492 6.617379 11.224598 -0.722683 O 4.023597 5.248688 12.702265 -0.607822 O 11.612181 11.011838 7.045638 -0.586969 O 12.407216 11.609291 9.052088 -0.575107 O 11.955162 9.124652 9.949219 -0.560994 O 11.238936 8.515362 7.927468 -0.634589 O 8.510850 9.332778 12.257863 -0.608693 O 10.529899 10.257510 12.142430 -0.654357 O 11.222292 12.894471 11.276802 -0.722683 O 10.328397 1.255262 9.799135 -0.607822 O 5.307381 8.500012 15.455762 -0.586969 O 6.102416 7.902559 13.449312 -0.575107 O 5.650362 10.387198 12.552181 -0.560994 O 4.934136 10.996488 14.573932 -0.634589 O 10.403550 2.828828 21.494237 -0.608693 O 8.384501 3.753560 21.609670 -0.654357 O 7.692108 6.390521 -0.026102 -0.722683 O 8.586003 7.759212 1.451565 -0.607822 O 0.997419 1.996062 18.296338 -0.586969 O 0.202384 1.398609 20.302788 -0.575107 O 0.654438 3.883248 21.199919 -0.560994 O 1.370664 4.492538 19.178168 -0.634589 O 4.098750 3.675122 1.007163 -0.608693 O 2.079701 2.750390 0.891730 -0.654357 O 1.387308 0.113429 0.026102 -0.722683 O 2.281203 11.752638 21.049835 -0.607822 O 7.302219 4.507888 4.205062 -0.586969 O 6.507184 5.105341 2.198612 -0.575106 O 6.959238 2.620702 1.301481 -0.560994 O 7.675464 2.011412 3.323232 -0.634589 O 10.403550 2.828828 12.257863 -0.608693 O 8.384501 3.753560 12.142430 -0.654357 O 7.692108 6.390521 11.276802 -0.722683 O 8.586003 7.759212 9.799135 -0.607822 O 0.997419 1.996062 15.455762 -0.586969 O 0.202384 1.398609 13.449312 -0.575107 O 0.654438 3.883248 12.552181 -0.560994 O 1.370664 4.492538 14.573932 -0.634589 O 4.098750 3.675122 10.243537 -0.608693 O 2.079701 2.750390 10.358970 -0.654357 O 1.387308 0.113429 11.224598 -0.722683 O 2.281203 11.752638 12.702265 -0.607822 O 7.302219 4.507888 7.045638 -0.586969 O 6.507184 5.105341 9.052088 -0.575107 O 6.959238 2.620702 9.949219 -0.560994 O 7.675464 2.011412 7.927468 -0.634589 O 2.206050 10.179072 1.007163 -0.608693 O 4.225099 9.254340 0.891730 -0.654357 O 4.917492 6.617379 0.026102 -0.722683 O 4.023597 5.248688 21.049835 -0.607822 O 11.612181 11.011838 4.205062 -0.586969 O 12.407216 11.609291 2.198612 -0.575106 O 11.955162 9.124652 1.301481 -0.560994 O 11.238936 8.515362 3.323232 -0.634589 O 8.510850 9.332778 21.494237 -0.608693 O 10.529899 10.257510 21.609670 -0.654357 O 11.222292 12.894471 -0.026102 -0.722683 O 10.328397 1.255262 1.451565 -0.607822 O 5.307381 8.500012 18.296338 -0.586969 O 6.102416 7.902559 20.302788 -0.575107 O 5.650362 10.387198 21.199919 -0.560994 O 4.934136 10.996488 19.178168 -0.634589 O 10.609717 6.755002 5.625350 -0.620439 O 9.926277 4.647723 5.625350 -0.642947 O 4.304917 12.756848 16.876050 -0.620439 O 3.621477 1.856227 16.876050 -0.642947 O 1.999883 6.252898 16.876050 -0.620439 O 2.683323 8.360177 16.876050 -0.642947 O 8.304683 0.251052 5.625350 -0.620439 O 8.988123 11.151673 5.625350 -0.642947 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 Nd 0.144002 10.914018 11.415410 2.013984 167.232754 0.40790099E+04 0.14958132E+06 19.793213 17.041656 2.778879 2.503606 0.999711 87.570577 215.853040 0.625581 0.266993 -1.334410 -0.027222 0.041116 -0.007315 0.049850 0.043808 -0.124674 0.034942 -0.049418 0.279824 -0.160428 -0.000511 0.160939 23.023607 29.882511 -0.829094 4.925776 24.379468 1.868332 14.808841 0.000026 2 Nd 6.448802 8.597832 11.085990 2.013984 167.232728 0.40790091E+04 0.14958128E+06 19.793211 17.041654 2.778879 2.503606 0.999711 87.570575 215.853026 0.625581 0.266993 -1.334410 -0.027222 -0.041116 0.007315 0.049850 -0.043808 0.124674 0.034942 -0.049417 0.279824 -0.160428 -0.000511 0.160939 23.023603 29.882507 0.829094 -4.925775 24.379464 1.868332 14.808839 0.000026 3 Nd 12.465598 2.093882 0.164710 2.013984 167.232748 0.40790097E+04 0.14958131E+06 19.793213 17.041656 2.778879 2.503606 0.999711 87.570575 215.853034 0.625581 0.266993 -1.334410 0.027221 -0.041116 -0.007315 0.049850 0.043808 0.124674 -0.034942 -0.049417 0.279823 -0.160428 -0.000511 0.160939 23.023606 29.882512 -0.829094 -4.925776 24.379467 -1.868332 14.808840 0.000026 4 Nd 6.160798 4.410068 22.336690 2.013984 167.232786 0.40790107E+04 0.14958136E+06 19.793216 17.041658 2.778879 2.503606 0.999711 87.570582 215.853060 0.625581 0.266993 -1.334410 0.027222 0.041116 0.007315 0.049850 -0.043808 -0.124674 -0.034941 -0.049418 0.279824 -0.160428 -0.000511 0.160939 23.023610 29.882517 0.829094 4.925777 24.379471 -1.868333 14.808842 0.000023 5 Nd 12.465598 2.093882 11.085990 2.013984 167.232754 0.40790099E+04 0.14958132E+06 19.793213 17.041656 2.778879 2.503605 0.999711 87.570577 215.853040 0.625581 0.266993 -1.334410 0.027222 -0.041116 0.007315 0.049850 0.043808 -0.124674 0.034942 -0.049417 0.279824 -0.160428 -0.000511 0.160939 23.023606 29.882511 -0.829094 4.925776 24.379468 1.868332 14.808840 0.000026 6 Nd 6.160798 4.410068 11.415410 2.013984 167.232670 0.40790073E+04 0.14958120E+06 19.793206 17.041650 2.778879 2.503606 0.999711 87.570566 215.852987 0.625581 0.266993 -1.334410 0.027222 0.041116 -0.007315 0.049850 -0.043808 0.124674 0.034942 -0.049417 0.279824 -0.160428 -0.000511 0.160939 23.023597 29.882499 0.829094 -4.925773 24.379458 1.868332 14.808835 0.000029 7 Nd 0.144002 10.914018 22.336690 2.013984 167.232752 0.40790098E+04 0.14958131E+06 19.793213 17.041656 2.778879 2.503606 0.999711 87.570578 215.853040 0.625581 0.266993 -1.334410 -0.027222 0.041116 0.007315 0.049850 0.043808 0.124674 -0.034942 -0.049418 0.279824 -0.160428 -0.000511 0.160939 23.023606 29.882511 -0.829094 -4.925776 24.379467 -1.868332 14.808840 0.000024 8 Nd 6.448802 8.597832 0.164710 2.013984 167.232706 0.40790084E+04 0.14958125E+06 19.793209 17.041653 2.778879 2.503606 0.999711 87.570572 215.853013 0.625581 0.266993 -1.334410 -0.027221 -0.041116 -0.007315 0.049850 -0.043808 -0.124674 -0.034942 -0.049417 0.279824 -0.160428 -0.000511 0.160939 23.023601 29.882504 0.829094 4.925774 24.379462 -1.868332 14.808837 0.000028 9 Nd 10.548561 9.211674 5.625350 2.033669 138.403378 0.33565188E+04 0.11743630E+06 17.371764 15.427718 2.620207 2.463090 0.999817 86.276077 208.909769 0.658335 0.265917 -1.333432 0.002954 -0.012360 -0.000000 0.012708 -0.030402 0.000000 0.000000 0.527085 -0.562206 -0.187402 -0.171589 0.358991 19.325542 10.827608 -0.057816 0.000000 19.402973 0.000000 27.746047 0.000015 10 Nd 4.243761 10.300176 16.876050 2.033669 138.403392 0.33565192E+04 0.11743632E+06 17.371766 15.427719 2.620207 2.463090 0.999817 86.276077 208.909773 0.658335 0.265917 -1.333432 0.002954 0.012360 -0.000000 0.012708 0.030402 0.000000 -0.000000 0.527085 -0.562206 -0.187402 -0.171589 0.358991 19.325544 10.827608 0.057816 -0.000000 19.402975 0.000000 27.746050 0.000016 11 Nd 2.061039 3.796226 16.876050 2.033669 138.403366 0.33565184E+04 0.11743629E+06 17.371763 15.427717 2.620207 2.463090 0.999817 86.276077 208.909764 0.658336 0.265917 -1.333432 -0.002954 0.012360 0.000000 0.012708 -0.030402 0.000000 -0.000000 0.527085 -0.562206 -0.187402 -0.171589 0.358991 19.325541 10.827607 -0.057816 -0.000000 19.402971 -0.000000 27.746044 0.000014 12 Nd 8.365839 2.707724 5.625350 2.033669 138.403377 0.33565188E+04 0.11743630E+06 17.371764 15.427718 2.620207 2.463090 0.999817 86.276077 208.909769 0.658335 0.265917 -1.333432 -0.002954 -0.012360 -0.000000 0.012708 0.030402 -0.000000 -0.000000 0.527085 -0.562206 -0.187402 -0.171589 0.358991 19.325542 10.827608 0.057816 0.000000 19.402972 -0.000000 27.746047 0.000014 13 H 1.938096 6.209971 13.725854 0.315143 0.499323 0.30033210E+01 0.23880372E+02 1.187508 1.130921 -1.117775 2.457775 0.999974 2.712365 7.639694 0.482362 1.596959 -0.648240 0.001456 -0.020973 0.012471 0.024444 -0.004289 -0.004588 -0.000907 0.011072 0.000423 -0.007869 -0.001014 0.008883 1.210481 1.034022 0.016954 -0.033696 1.437235 -0.265827 1.160186 0.000001 14 H 12.496114 7.271416 14.857674 0.133497 1.049940 0.80037673E+01 0.78792634E+02 1.732762 1.671404 -0.912224 2.447439 0.997763 3.498256 9.892323 0.475352 1.308879 -0.703082 -0.001574 -0.015909 0.019187 0.024974 -0.002765 0.000677 -0.001181 0.003055 0.004191 -0.003946 0.000701 0.003245 1.757483 1.558765 -0.056075 0.158716 1.525187 -0.308539 2.188498 -0.000001 15 H 11.934986 8.577409 14.189383 0.132682 1.230838 0.97884383E+01 0.10017695E+03 1.854088 1.793963 -0.954959 2.422788 0.997928 3.459066 9.605779 0.485408 1.232949 -0.721915 -0.019550 0.016909 0.004230 0.026192 -0.001413 -0.005492 0.006671 -0.000913 -0.014136 -0.010080 0.000880 0.009200 1.868754 1.784823 -0.355386 -0.060853 2.231696 0.137827 1.589742 -0.000000 16 H 11.735755 6.040869 12.922554 0.089793 0.912109 0.70207450E+01 0.67162647E+02 1.587998 1.574156 -0.826907 2.469361 0.997157 3.655201 10.326498 0.483747 1.323560 -0.698254 0.010890 -0.031779 -0.003848 0.033813 -0.002155 -0.002808 0.002194 -0.006371 -0.011015 -0.005592 -0.000965 0.006557 1.584158 1.556361 -0.266009 -0.063367 1.861438 0.179400 1.334674 -0.000000 17 H 11.040966 7.353366 12.416273 0.096086 0.913768 0.70328389E+01 0.67388886E+02 1.597894 1.581737 -0.882563 2.448734 0.996480 3.660567 10.391190 0.479159 1.334041 -0.696035 -0.016543 0.020325 -0.021787 0.034081 -0.001072 0.004615 -0.008502 0.008013 0.014022 -0.011101 -0.000344 0.011445 1.597232 1.467684 -0.120050 0.215433 1.536392 -0.296999 1.787621 -0.000000 18 H 9.560599 7.322147 14.169132 0.155322 1.009195 0.74944312E+01 0.71558919E+02 1.603050 1.552354 -0.832688 2.493167 0.999678 3.159397 8.402408 0.531994 1.205796 -0.727846 -0.005248 0.016275 -0.005232 0.017883 -0.000062 -0.003006 0.001054 0.000433 -0.017942 -0.006978 0.002778 0.004200 1.613199 1.657786 -0.417013 -0.088370 1.847350 0.089000 1.334460 -0.000000 19 H 9.545467 5.882172 13.552593 0.151111 0.993500 0.72908855E+01 0.70191026E+02 1.672753 1.596243 -1.019947 2.405857 0.997378 3.423076 9.603981 0.485463 1.310536 -0.702150 -0.006409 -0.009562 -0.013387 0.017656 0.001731 -0.000202 0.002385 -0.000595 -0.002026 -0.003022 -0.000009 0.003030 1.698437 1.702329 0.410879 0.288106 1.799072 0.361685 1.593911 0.000000 20 H 10.343655 6.160541 14.871175 0.136280 1.009579 0.73996352E+01 0.69571551E+02 1.522082 1.477452 -0.783046 2.495468 0.999903 3.095884 7.849635 0.588893 1.106237 -0.752866 0.009529 -0.002729 0.004131 0.010739 -0.000869 0.000148 -0.000981 0.007304 -0.008005 -0.003513 -0.001584 0.005097 1.526789 1.345428 -0.042438 0.174962 1.318974 -0.257939 1.915965 -0.000002 21 H 8.242896 0.293979 8.775546 0.315143 0.499323 0.30033210E+01 0.23880372E+02 1.187508 1.130921 -1.117775 2.457775 0.999974 2.712365 7.639694 0.482362 1.596959 -0.648240 0.001456 0.020973 -0.012471 0.024444 0.004289 0.004588 -0.000907 0.011072 0.000423 -0.007869 -0.001014 0.008883 1.210481 1.034022 -0.016954 0.033696 1.437235 -0.265827 1.160186 0.000001 22 H 6.191314 12.240434 7.643726 0.133497 1.049939 0.80037629E+01 0.78792581E+02 1.732762 1.671403 -0.912223 2.447439 0.997763 3.498255 9.892320 0.475352 1.308879 -0.703082 -0.001574 0.015909 -0.019187 0.024974 0.002765 -0.000677 -0.001181 0.003055 0.004191 -0.003946 0.000701 0.003245 1.757483 1.558764 0.056075 -0.158716 1.525186 -0.308539 2.188498 -0.000001 23 H 5.630186 10.934441 8.312017 0.132682 1.230838 0.97884377E+01 0.10017694E+03 1.854087 1.793963 -0.954959 2.422788 0.997928 3.459066 9.605777 0.485408 1.232948 -0.721915 -0.019550 -0.016909 -0.004230 0.026192 0.001413 0.005492 0.006671 -0.000913 -0.014136 -0.010080 0.000880 0.009200 1.868753 1.784822 0.355386 0.060853 2.231695 0.137827 1.589741 -0.000000 24 H 5.430955 0.463081 9.578846 0.089793 0.912108 0.70207408E+01 0.67162599E+02 1.587997 1.574156 -0.826907 2.469361 0.997157 3.655200 10.326496 0.483747 1.323560 -0.698254 0.010890 0.031779 0.003848 0.033813 0.002155 0.002808 0.002194 -0.006371 -0.011015 -0.005592 -0.000965 0.006558 1.584158 1.556361 0.266009 0.063367 1.861438 0.179400 1.334674 -0.000000 25 H 4.736166 12.158484 10.085127 0.096086 0.913768 0.70328389E+01 0.67388886E+02 1.597894 1.581737 -0.882563 2.448734 0.996480 3.660567 10.391190 0.479159 1.334041 -0.696035 -0.016543 -0.020325 0.021787 0.034080 0.001072 -0.004615 -0.008502 0.008013 0.014022 -0.011101 -0.000344 0.011445 1.597232 1.467684 0.120049 -0.215433 1.536392 -0.296999 1.787621 -0.000000 26 H 3.255799 12.189703 8.332268 0.155322 1.009196 0.74944351E+01 0.71558962E+02 1.603050 1.552354 -0.832688 2.493167 0.999678 3.159398 8.402410 0.531995 1.205796 -0.727846 -0.005248 -0.016275 0.005232 0.017883 0.000062 0.003006 0.001053 0.000433 -0.017942 -0.006978 0.002778 0.004200 1.613199 1.657786 0.417014 0.088370 1.847351 0.089000 1.334460 -0.000000 27 H 3.240667 0.621778 8.948807 0.151111 0.993500 0.72908855E+01 0.70191027E+02 1.672753 1.596243 -1.019947 2.405857 0.997378 3.423076 9.603981 0.485463 1.310536 -0.702150 -0.006409 0.009562 0.013387 0.017656 -0.001731 0.000202 0.002385 -0.000595 -0.002026 -0.003022 -0.000009 0.003030 1.698437 1.702329 -0.410879 -0.288106 1.799072 0.361685 1.593911 0.000000 28 H 4.038855 0.343409 7.630225 0.136279 1.009580 0.73996389E+01 0.69571592E+02 1.522082 1.477453 -0.783046 2.495468 0.999903 3.095885 7.849637 0.588893 1.106236 -0.752866 0.009529 0.002729 -0.004131 0.010739 0.000869 -0.000148 -0.000981 0.007304 -0.008005 -0.003513 -0.001584 0.005097 1.526789 1.345428 0.042438 -0.174962 1.318974 -0.257939 1.915966 -0.000002 29 H 10.671504 6.797929 2.475154 0.315143 0.499323 0.30033211E+01 0.23880374E+02 1.187508 1.130921 -1.117775 2.457775 0.999974 2.712365 7.639695 0.482362 1.596960 -0.648240 -0.001456 0.020973 0.012471 0.024444 -0.004289 0.004588 0.000907 0.011072 0.000423 -0.007869 -0.001014 0.008883 1.210481 1.034022 0.016954 0.033696 1.437235 0.265827 1.160186 0.000001 30 H 0.113486 5.736484 3.606974 0.133497 1.049939 0.80037629E+01 0.78792582E+02 1.732762 1.671403 -0.912223 2.447439 0.997763 3.498255 9.892320 0.475352 1.308879 -0.703082 0.001574 0.015909 0.019187 0.024974 -0.002765 -0.000677 0.001181 0.003055 0.004191 -0.003946 0.000701 0.003245 1.757483 1.558764 -0.056075 -0.158716 1.525186 0.308539 2.188498 -0.000001 31 H 0.674614 4.430491 2.938683 0.132682 1.230839 0.97884441E+01 0.10017703E+03 1.854088 1.793964 -0.954959 2.422787 0.997928 3.459067 9.605782 0.485408 1.232948 -0.721915 0.019550 -0.016909 0.004230 0.026192 -0.001413 0.005492 -0.006671 -0.000913 -0.014136 -0.010080 0.000880 0.009200 1.868754 1.784823 -0.355386 0.060853 2.231697 -0.137827 1.589742 -0.000000 32 H 0.873845 6.967031 1.671854 0.089793 0.912108 0.70207433E+01 0.67162630E+02 1.587998 1.574156 -0.826908 2.469361 0.997157 3.655201 10.326500 0.483746 1.323560 -0.698254 -0.010890 0.031779 -0.003848 0.033813 -0.002155 0.002808 -0.002194 -0.006371 -0.011015 -0.005592 -0.000965 0.006558 1.584158 1.556361 -0.266010 0.063367 1.861438 -0.179400 1.334674 -0.000000 33 H 1.568634 5.654534 1.165573 0.096086 0.913768 0.70328389E+01 0.67388886E+02 1.597894 1.581737 -0.882563 2.448734 0.996480 3.660567 10.391190 0.479159 1.334041 -0.696035 0.016543 -0.020325 -0.021787 0.034080 -0.001072 -0.004615 0.008502 0.008013 0.014022 -0.011101 -0.000344 0.011445 1.597232 1.467684 -0.120050 -0.215433 1.536392 0.296999 1.787621 0.000000 34 H 3.049001 5.685753 2.918432 0.155322 1.009196 0.74944349E+01 0.71558958E+02 1.603050 1.552354 -0.832688 2.493167 0.999678 3.159398 8.402409 0.531995 1.205796 -0.727846 0.005248 -0.016275 -0.005232 0.017883 -0.000062 0.003006 -0.001053 0.000433 -0.017942 -0.006978 0.002778 0.004200 1.613199 1.657786 -0.417013 0.088370 1.847350 -0.089000 1.334460 -0.000000 35 H 3.064133 7.125728 2.301893 0.151111 0.993500 0.72908865E+01 0.70191035E+02 1.672753 1.596242 -1.019947 2.405857 0.997378 3.423076 9.603979 0.485463 1.310535 -0.702150 0.006409 0.009562 -0.013387 0.017656 0.001731 0.000202 -0.002385 -0.000595 -0.002026 -0.003022 -0.000009 0.003030 1.698437 1.702329 0.410878 -0.288106 1.799072 -0.361685 1.593911 0.000000 36 H 2.265945 6.847359 3.620475 0.136279 1.009579 0.73996349E+01 0.69571545E+02 1.522082 1.477452 -0.783046 2.495468 0.999903 3.095884 7.849634 0.588893 1.106237 -0.752866 -0.009529 0.002729 0.004131 0.010739 -0.000869 -0.000148 0.000981 0.007304 -0.008005 -0.003513 -0.001584 0.005097 1.526789 1.345428 -0.042438 -0.174962 1.318974 0.257939 1.915965 -0.000002 37 H 4.366704 12.713921 20.026246 0.315143 0.499323 0.30033210E+01 0.23880372E+02 1.187508 1.130921 -1.117775 2.457775 0.999974 2.712365 7.639694 0.482362 1.596959 -0.648240 -0.001456 -0.020973 -0.012471 0.024444 0.004289 -0.004588 0.000907 0.011072 0.000423 -0.007869 -0.001014 0.008883 1.210481 1.034022 -0.016954 -0.033696 1.437235 0.265827 1.160186 0.000001 38 H 6.418286 0.767466 18.894426 0.133497 1.049940 0.80037673E+01 0.78792635E+02 1.732762 1.671404 -0.912223 2.447439 0.997763 3.498256 9.892323 0.475352 1.308879 -0.703082 0.001574 -0.015909 -0.019187 0.024974 0.002765 0.000677 0.001181 0.003055 0.004191 -0.003946 0.000701 0.003245 1.757483 1.558765 0.056075 0.158716 1.525187 0.308539 2.188498 -0.000001 39 H 6.979414 2.073459 19.562717 0.132682 1.230839 0.97884438E+01 0.10017702E+03 1.854088 1.793963 -0.954959 2.422787 0.997928 3.459067 9.605781 0.485408 1.232948 -0.721915 0.019550 0.016909 -0.004230 0.026192 0.001413 -0.005492 -0.006671 -0.000913 -0.014136 -0.010080 0.000880 0.009200 1.868754 1.784823 0.355386 -0.060853 2.231696 -0.137827 1.589742 -0.000000 40 H 7.178645 12.544819 20.829546 0.089793 0.912108 0.70207442E+01 0.67162638E+02 1.587998 1.574156 -0.826907 2.469361 0.997157 3.655201 10.326499 0.483747 1.323560 -0.698254 -0.010890 -0.031779 0.003848 0.033813 0.002155 -0.002808 -0.002194 -0.006371 -0.011015 -0.005592 -0.000965 0.006557 1.584158 1.556361 0.266010 -0.063367 1.861438 -0.179400 1.334674 -0.000000 41 H 7.873434 0.849416 21.335827 0.096086 0.913768 0.70328430E+01 0.67388933E+02 1.597894 1.581737 -0.882563 2.448734 0.996480 3.660568 10.391192 0.479159 1.334041 -0.696035 0.016543 0.020325 0.021787 0.034080 0.001072 0.004615 0.008502 0.008013 0.014022 -0.011101 -0.000344 0.011445 1.597232 1.467684 0.120050 0.215433 1.536392 0.296999 1.787621 -0.000000 42 H 9.353801 0.818197 19.582968 0.155322 1.009196 0.74944350E+01 0.71558958E+02 1.603050 1.552354 -0.832688 2.493167 0.999678 3.159398 8.402409 0.531995 1.205796 -0.727846 0.005248 0.016275 0.005232 0.017883 0.000062 -0.003006 -0.001053 0.000433 -0.017942 -0.006978 0.002778 0.004200 1.613199 1.657786 0.417013 -0.088370 1.847350 -0.089000 1.334460 -0.000000 43 H 9.368933 12.386122 20.199507 0.151111 0.993501 0.72908897E+01 0.70191077E+02 1.672753 1.596243 -1.019947 2.405857 0.997378 3.423077 9.603984 0.485463 1.310535 -0.702150 0.006409 -0.009562 0.013387 0.017656 -0.001731 -0.000202 -0.002385 -0.000595 -0.002026 -0.003022 -0.000009 0.003030 1.698438 1.702330 -0.410879 0.288106 1.799072 -0.361685 1.593911 0.000000 44 H 8.570745 12.664491 18.880925 0.136280 1.009579 0.73996359E+01 0.69571561E+02 1.522082 1.477453 -0.783046 2.495468 0.999903 3.095884 7.849636 0.588893 1.106237 -0.752866 -0.009529 -0.002729 -0.004131 0.010739 0.000869 0.000148 0.000981 0.007304 -0.008005 -0.003513 -0.001584 0.005097 1.526789 1.345428 0.042438 0.174962 1.318974 0.257939 1.915966 -0.000002 45 H 10.671504 6.797929 8.775546 0.315143 0.499323 0.30033210E+01 0.23880372E+02 1.187508 1.130921 -1.117775 2.457775 0.999974 2.712365 7.639694 0.482362 1.596959 -0.648240 -0.001456 0.020973 -0.012471 0.024444 -0.004289 -0.004588 -0.000907 0.011072 0.000423 -0.007869 -0.001014 0.008883 1.210481 1.034022 0.016954 -0.033696 1.437235 -0.265827 1.160186 0.000001 46 H 0.113486 5.736484 7.643726 0.133497 1.049939 0.80037628E+01 0.78792581E+02 1.732761 1.671403 -0.912223 2.447439 0.997763 3.498255 9.892320 0.475352 1.308879 -0.703082 0.001574 0.015909 -0.019187 0.024974 -0.002765 0.000677 -0.001181 0.003055 0.004191 -0.003946 0.000701 0.003245 1.757483 1.558764 -0.056075 0.158716 1.525186 -0.308539 2.188498 -0.000001 47 H 0.674614 4.430491 8.312017 0.132682 1.230837 0.97884243E+01 0.10017677E+03 1.854086 1.793962 -0.954958 2.422788 0.997928 3.459064 9.605770 0.485408 1.232948 -0.721915 0.019550 -0.016909 -0.004230 0.026192 -0.001413 -0.005492 0.006671 -0.000913 -0.014136 -0.010080 0.000880 0.009200 1.868752 1.784821 -0.355385 -0.060853 2.231694 0.137827 1.589740 -0.000000 48 H 0.873845 6.967031 9.578846 0.089793 0.912109 0.70207450E+01 0.67162647E+02 1.587998 1.574156 -0.826907 2.469361 0.997157 3.655201 10.326498 0.483747 1.323560 -0.698254 -0.010890 0.031779 0.003848 0.033813 -0.002155 -0.002808 0.002194 -0.006371 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0.055550 12.562642 17.122207 -0.403618 -4.747273 11.272737 -0.458901 9.292981 -0.000004 240 O 10.328397 1.255262 1.451565 -0.607822 36.003942 0.58274569E+03 0.14337622E+05 8.738064 7.562636 0.293028 2.127633 0.995436 28.867808 77.534622 0.676409 0.368043 -1.128484 -0.065515 -0.015527 -0.005311 0.067539 -0.047885 0.048247 0.004325 -0.082391 0.027546 -0.089309 0.024216 0.065093 9.619675 7.471430 1.365925 -0.827119 14.778945 1.845968 6.608649 -0.000001 241 O 5.307381 8.500012 18.296338 -0.586969 39.899868 0.55439149E+03 0.13447153E+05 9.294717 7.325554 0.332353 2.134989 0.997999 28.532259 75.651085 0.695659 0.362991 -1.134396 0.058439 -0.093725 0.054159 0.123015 0.037050 0.001334 0.000812 0.144935 0.121621 -0.101661 0.040435 0.061226 10.819145 6.767696 0.377105 3.603741 6.691753 0.983003 18.997987 -0.000004 242 O 6.102416 7.902559 20.302788 -0.575107 38.064856 0.59180336E+03 0.14611034E+05 9.079533 7.657887 0.154938 2.087114 0.996104 28.616752 76.895775 0.667622 0.371597 -1.126215 0.008312 -0.012524 -0.094980 0.096162 0.019442 0.005554 -0.075734 0.126041 0.045208 -0.116967 0.053456 0.063511 10.140214 8.397860 -2.001583 3.236401 10.137602 -4.382632 11.885178 -0.000004 243 O 5.650362 10.387198 21.199919 -0.560994 36.424260 0.62397098E+03 0.15564073E+05 8.713593 7.828745 0.219872 2.115970 0.996634 28.127912 75.236585 0.666647 0.368342 -1.132055 -0.028472 0.064423 -0.054220 0.088886 0.027014 -0.013648 -0.017481 0.147918 0.103318 -0.097646 0.028086 0.069560 9.164950 7.233652 0.068777 2.436060 7.722389 0.296763 12.538809 -0.000005 244 O 4.934136 10.996488 19.178168 -0.634589 39.711566 0.62142494E+03 0.15476713E+05 9.202298 7.743026 0.322458 2.130163 0.997440 28.988384 77.347544 0.679754 0.361796 -1.137730 0.040361 0.033071 0.123387 0.133966 0.002898 -0.000266 -0.045840 0.046806 -0.025798 -0.060036 0.026907 0.033129 10.082499 6.471602 -2.241426 2.360816 11.783624 -2.604962 11.992270 -0.000002 245 O 10.609717 6.755002 5.625350 -0.620439 38.330931 0.57497237E+03 0.14033304E+05 8.960786 7.417966 0.645592 2.242707 0.997784 28.343714 74.674902 0.699261 0.358884 -1.140929 0.004468 -0.127037 -0.000000 0.127116 0.071638 0.000000 -0.000000 -0.081625 0.236815 -0.121917 0.042979 0.078938 9.760090 8.516637 4.632649 0.000000 12.685871 0.000000 8.077761 -0.000004 246 O 9.926277 4.647723 5.625350 -0.642947 33.114286 0.54680002E+03 0.13205056E+05 8.089768 7.211437 0.567401 2.200587 0.998750 28.945752 76.346601 0.711128 0.356653 -1.140465 0.030900 0.133400 -0.000000 0.136932 0.030320 0.000000 0.000000 -0.130631 0.132065 -0.094021 0.044022 0.049999 8.419456 5.905149 1.297799 0.000000 12.661871 0.000000 6.691347 -0.000003 247 O 4.304917 12.756848 16.876050 -0.620439 38.330930 0.57497235E+03 0.14033303E+05 8.960786 7.417966 0.645592 2.242707 0.997784 28.343713 74.674899 0.699261 0.358884 -1.140929 0.004468 0.127037 -0.000000 0.127116 -0.071638 -0.000000 0.000000 -0.081625 0.236815 -0.121917 0.042979 0.078938 9.760090 8.516636 -4.632649 -0.000000 12.685872 0.000000 8.077761 -0.000004 248 O 3.621477 1.856227 16.876050 -0.642947 33.114292 0.54680016E+03 0.13205060E+05 8.089770 7.211438 0.567400 2.200587 0.998750 28.945754 76.346611 0.711128 0.356653 -1.140465 0.030900 -0.133400 0.000000 0.136932 -0.030320 -0.000000 -0.000000 -0.130631 0.132066 -0.094021 0.044022 0.049999 8.419457 5.905150 -1.297800 -0.000000 12.661873 0.000000 6.691348 -0.000003 249 O 1.999883 6.252898 16.876050 -0.620439 38.330932 0.57497238E+03 0.14033304E+05 8.960786 7.417966 0.645592 2.242707 0.997784 28.343714 74.674902 0.699261 0.358884 -1.140929 -0.004468 0.127037 -0.000000 0.127116 0.071638 -0.000000 0.000000 -0.081625 0.236815 -0.121917 0.042979 0.078938 9.760090 8.516637 4.632649 -0.000000 12.685872 -0.000000 8.077761 -0.000004 250 O 2.683323 8.360177 16.876050 -0.642947 33.114300 0.54680033E+03 0.13205066E+05 8.089771 7.211440 0.567400 2.200587 0.998750 28.945756 76.346622 0.711128 0.356653 -1.140465 -0.030900 -0.133400 0.000000 0.136932 0.030320 -0.000000 0.000000 -0.130631 0.132066 -0.094021 0.044022 0.049999 8.419459 5.905151 1.297800 -0.000000 12.661876 -0.000000 6.691350 -0.000003 251 O 8.304683 0.251052 5.625350 -0.620439 38.330926 0.57497227E+03 0.14033301E+05 8.960785 7.417965 0.645592 2.242707 0.997784 28.343712 74.674894 0.699261 0.358884 -1.140929 -0.004468 -0.127037 0.000000 0.127116 -0.071638 -0.000000 -0.000000 -0.081625 0.236815 -0.121917 0.042979 0.078938 9.760089 8.516636 -4.632648 0.000000 12.685870 -0.000000 8.077760 -0.000004 252 O 8.988123 11.151673 5.625350 -0.642947 33.114288 0.54680008E+03 0.13205058E+05 8.089769 7.211438 0.567400 2.200587 0.998750 28.945753 76.346606 0.711128 0.356653 -1.140465 -0.030900 0.133400 -0.000000 0.136932 -0.030320 0.000000 0.000000 -0.130631 0.132066 -0.094021 0.044022 0.049999 8.419456 5.905149 -1.297799 0.000000 12.661871 -0.000000 6.691347 -0.000003 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is -0.000082 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= 62936 The rms potential error without charges in kcal/mol is= 8.77052 The rms potential error with partial charges in kcal/mol is= 2.84494 The RRMSE value at monopole order= 0.32438 The rms potential error with partial charges and cloud penetration in kcal/mol is= 2.84744 The RRMSE value at monopole order with cloud penetration is= 0.32466 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 1.01764 The RRMSE value at dipole order= 0.11603 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 1.01181 The RRMSE value at dipole order with cloud penetration= 0.11537 ****************************************************** 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.