208 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 11.358000 0.000000 0.000000 }, { 0.000000 14.829000 0.000000 }, { 0.000000 0.000000 16.325000 }] Y 3.129697 11.047160 7.041625 1.793380 Y 2.644142 11.937790 0.890039 1.794574 Y 2.549303 3.781840 15.204125 1.793381 Y 3.034858 2.891210 9.052539 1.794574 Y 8.228303 3.632660 1.120874 1.793380 Y 8.713858 4.523290 7.272461 1.794574 Y 8.808697 11.196340 9.283375 1.793381 Y 8.323142 10.305710 15.434961 1.794573 P 2.914463 12.126266 13.591052 1.368927 P 3.650461 14.060858 8.927653 1.386634 P 2.764537 2.702734 5.428552 1.368927 P 2.028539 0.768142 0.765153 1.386634 P 8.443537 4.711766 10.896448 1.368927 P 7.707539 6.646358 15.559847 1.386634 P 8.593463 10.117234 2.733948 1.368927 P 9.329461 8.182642 7.397347 1.386634 H 4.514805 11.083195 13.014290 0.446659 H 5.415494 0.069696 8.699593 0.443434 H 2.685031 0.099354 11.331183 0.249630 H 9.888275 2.267354 12.091928 0.307628 H 3.790165 14.210631 13.123667 0.186268 H 2.276143 14.342609 13.484450 0.167605 H 4.436435 13.381690 11.050393 0.176066 H 3.310857 12.400010 10.573703 0.167487 H 1.038121 12.739594 11.195685 0.138892 H 1.014269 13.943709 10.191697 0.138861 H -0.031802 13.022828 13.384867 0.131567 H 9.881460 14.290707 14.770860 0.142177 H 9.090943 1.469554 14.039500 0.119769 H 0.056790 1.201149 10.802252 0.128183 H 1.164195 3.745805 4.851790 0.446659 H 0.263506 14.759304 0.537092 0.443434 H 2.993969 14.729646 3.168682 0.249630 H 7.148725 12.561646 3.929427 0.307628 H 1.888835 0.618369 4.961168 0.186268 H 3.402857 0.486391 5.321950 0.167605 H 1.242565 1.447310 2.887893 0.176066 H 2.368143 2.428990 2.411202 0.167487 H 4.640879 2.089406 3.033185 0.138892 H 4.664731 0.885291 2.029197 0.138861 H 5.710802 1.806172 5.222368 0.131567 H 7.155540 0.538293 6.608360 0.142177 H 7.946057 13.359446 5.877000 0.119769 H 5.622210 13.627851 2.639753 0.128183 H 6.843195 3.668695 11.473210 0.446659 H 5.942506 7.484196 15.787908 0.443434 H 8.672969 7.513854 13.156317 0.249630 H 1.469725 9.681854 12.395573 0.307628 H 7.567835 6.796131 11.363833 0.186268 H 9.081857 6.928109 11.003050 0.167605 H 6.921565 5.967190 13.437107 0.176066 H 8.047143 4.985510 13.913798 0.167487 H 10.319879 5.325094 13.291815 0.138892 H 10.343731 6.529209 14.295803 0.138862 H 0.031802 5.608328 11.102633 0.131567 H 1.476540 6.876207 9.716640 0.142177 H 2.267057 8.884054 10.448000 0.119769 H 11.301210 8.615649 13.685248 0.128183 H 10.193805 11.160305 3.310710 0.446658 H 11.094494 7.344804 7.625408 0.443434 H 8.364031 7.315146 4.993818 0.249630 H 4.209275 5.147146 4.233072 0.307628 H 9.469165 8.032869 3.201332 0.186268 H 7.955143 7.900891 2.840550 0.167605 H 10.115435 8.861810 5.274608 0.176066 H 8.989857 9.843490 5.751298 0.167487 H 6.717121 9.503906 5.129315 0.138892 H 6.693269 8.299791 6.133302 0.138861 H 5.647198 9.220672 2.940132 0.131567 H 4.202460 7.952793 1.554140 0.142177 H 3.411943 5.944946 2.285500 0.119769 H 5.735790 6.213351 5.522747 0.128183 C 2.912191 13.831008 12.960418 -0.427847 C 3.559597 13.334237 10.637370 -0.433526 C 1.161923 13.699030 11.118958 -0.156353 C 0.141975 14.387096 11.969490 0.074927 C 11.053606 13.871047 13.120402 -0.038772 C 10.154052 14.628809 13.948080 -0.085905 C 9.708818 0.993543 13.531792 0.126487 C 11.083136 0.817078 11.580955 0.074495 C 5.700580 10.969011 8.871005 0.497971 C 6.252579 11.317493 7.493175 0.494262 C 2.973524 12.217613 4.087780 0.500581 C 2.798611 10.715435 3.870658 0.490125 C 5.206507 10.418855 16.125835 0.487919 C 5.744876 11.824645 0.138763 0.505160 C 2.766809 0.997992 4.797917 -0.427847 C 2.119403 1.494763 2.474870 -0.433526 C 4.517077 1.129970 2.956458 -0.156353 C 5.537025 0.441904 3.806990 0.074927 C 5.983394 0.957953 4.957903 -0.038772 C 6.882948 0.200192 5.785580 -0.085905 C 7.328182 13.835457 5.369292 0.126487 C 5.953864 14.011922 3.418455 0.074495 C -0.021580 3.859989 0.708505 0.497970 C 10.784421 3.511507 15.655675 0.494262 C 2.705476 2.611387 12.250280 0.500581 C 2.880389 4.113565 12.033157 0.490125 C 0.472493 4.410145 7.963335 0.487919 C 11.292124 3.004355 8.301262 0.505160 C 8.445809 6.416508 11.527083 -0.427847 C 7.798403 5.919737 13.850130 -0.433526 C 10.196077 6.284530 13.368543 -0.156353 C 11.216025 6.972596 12.518010 0.074927 C 0.304394 6.456547 11.367097 -0.038772 C 1.203948 7.214309 10.539420 -0.085905 C 1.649182 8.408043 10.955708 0.126487 C 0.274864 8.231578 12.906545 0.074495 C 5.657420 3.554511 15.616495 0.497971 C 5.105421 3.902993 0.669325 0.494262 C 8.384476 4.803113 4.074720 0.500582 C 8.559389 3.300935 4.291843 0.490124 C 6.151493 3.004355 8.361665 0.487919 C 5.613124 4.410145 8.023737 0.505160 C 8.591191 8.412492 3.364583 -0.427847 C 9.238597 8.909263 5.687630 -0.433526 C 6.840923 8.544470 5.206043 -0.156353 C 5.820975 7.856404 4.355510 0.074927 C 5.374606 8.372453 3.204597 -0.038772 C 4.475052 7.614692 2.376920 -0.085905 C 4.029818 6.420957 2.793207 0.126487 C 5.404136 6.597422 4.744045 0.074495 C 0.021580 11.274489 7.453995 0.497971 C 0.573579 10.926007 8.831825 0.494262 C 8.652524 10.025887 12.237220 0.500582 C 8.477611 11.528065 12.454343 0.490124 C 10.885507 11.824645 0.199165 0.487919 C 0.065876 10.418855 16.186238 0.505160 N 2.580538 14.040097 11.496065 0.100181 N 10.172225 1.499212 12.358025 -0.129380 N 3.098462 0.788903 3.333565 0.100181 N 6.864775 13.329788 4.195525 -0.129380 N 8.777462 6.625597 12.991435 0.100181 N 1.185775 8.913712 12.129475 -0.129380 N 8.259538 8.203403 4.828935 0.100180 N 4.493225 5.915288 3.966975 -0.129380 O 2.011502 11.280420 12.767782 -0.782438 O 2.579402 12.296207 15.023897 -0.805606 O 4.423941 11.708978 13.535057 -0.673940 O 3.005327 0.588711 8.977118 -0.790541 O 3.045080 13.113285 7.958438 -0.797007 O 5.161075 14.121657 8.655515 -0.695292 O 4.469373 10.759922 8.990177 -0.569130 O 6.559245 10.896349 9.781940 -0.560396 O 7.436083 11.541411 7.378900 -0.523309 O 5.385964 11.311561 6.516940 -0.611979 O 3.152981 12.603167 5.255018 -0.538575 O 2.951944 12.893816 3.044612 -0.568044 O 2.569180 10.335813 2.696890 -0.539203 O 2.831549 9.982883 4.908927 -0.604958 O 6.028826 9.647747 15.528340 -0.629920 O 4.060485 10.148968 0.111010 -0.542238 O 4.932779 12.561646 0.705240 -0.586850 O 6.889763 12.098981 16.109510 -0.548639 O 3.667498 3.548580 4.605283 -0.782438 O 3.099598 2.532793 6.861397 -0.805606 O 1.255059 3.120022 5.372558 -0.673940 O 2.673673 14.240289 0.814617 -0.790541 O 2.633920 1.715715 16.120938 -0.797007 O 0.517925 0.707343 0.493015 -0.695292 O 1.209627 4.069078 0.827678 -0.569130 O 10.477755 3.932651 1.619440 -0.560395 O 9.600917 3.287589 15.541400 -0.523309 O 0.293036 3.517439 14.679440 -0.611979 O 2.526019 2.225833 13.417518 -0.538575 O 2.727056 1.935185 11.207112 -0.568044 O 3.109820 4.493187 10.859390 -0.539203 O 2.847451 4.846117 13.071427 -0.604958 O 11.008174 5.181253 7.365840 -0.629920 O 1.618515 4.680032 8.273510 -0.542238 O 0.746221 2.267354 8.867740 -0.586850 O 10.147237 2.730019 7.947010 -0.548639 O 9.346498 3.865920 11.719717 -0.782438 O 8.778598 4.881707 9.463602 -0.805606 O 6.934059 4.294478 10.952443 -0.673940 O 8.352673 8.003211 15.510382 -0.790541 O 8.312920 5.698785 0.204063 -0.797007 O 6.196925 6.707157 15.831985 -0.695292 O 6.888627 3.345422 15.497323 -0.569130 O 4.798755 3.481849 14.705560 -0.560396 O 3.921917 4.126911 0.783600 -0.523310 O 5.972036 3.897061 1.645560 -0.611979 O 8.205019 5.188667 2.907482 -0.538575 O 8.406056 5.479316 5.117887 -0.568044 O 8.788820 2.921313 5.465610 -0.539203 O 8.526451 2.568383 3.253572 -0.604958 O 5.329174 2.233247 8.959160 -0.629920 O 7.297515 2.734468 8.051490 -0.542238 O 6.425221 5.147146 7.457260 -0.586850 O 4.468237 4.684481 8.377990 -0.548640 O 7.690502 10.963080 3.557218 -0.782438 O 8.258402 9.947293 1.301102 -0.805606 O 10.102941 10.534522 2.789942 -0.673940 O 8.684327 6.825789 7.347882 -0.790541 O 8.724080 9.130215 8.366563 -0.797007 O 10.840075 8.121843 7.669485 -0.695292 O 10.148373 11.483578 7.334822 -0.569130 O 0.880245 11.347151 6.543060 -0.560396 O 1.757083 10.702089 8.946100 -0.523309 O 11.064964 10.931939 9.808060 -0.611979 O 8.831981 9.640333 11.069983 -0.538575 O 8.630944 9.349685 13.280388 -0.568044 O 8.248180 11.907687 13.628110 -0.539203 O 8.510549 12.260617 11.416073 -0.604958 O 0.349826 12.595753 0.796660 -0.629920 O 9.739485 12.094532 16.213990 -0.542238 O 10.611779 9.681854 15.619760 -0.586850 O 1.210763 10.144519 0.215490 -0.548639 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 Y 3.129697 11.047160 7.041625 1.793380 160.380079 0.40253032E+04 0.15329376E+06 22.346710 19.467933 0.342168 1.838332 0.999548 70.650050 202.952986 0.455520 0.353079 -1.194274 -0.006598 -0.044930 0.000500 0.045414 -0.019151 -0.019050 -0.028044 -0.537587 -0.572039 -0.204998 -0.161161 0.366160 24.815610 30.695493 0.952335 -1.664003 16.918544 2.016570 26.832792 0.000039 2 Y 2.644142 11.937790 0.890039 1.794574 153.915383 0.34983047E+04 0.12987762E+06 23.701248 19.787185 0.234838 1.791348 0.999895 72.708970 212.823708 0.393086 0.419703 -1.132793 -0.006930 0.049113 -0.044701 0.066771 0.012886 -0.017985 -0.012414 -0.150197 0.014243 -0.081901 0.005320 0.076580 27.305249 28.170820 -0.671354 3.154731 20.969082 -0.545660 32.775845 0.000066 3 Y 2.549303 3.781840 15.204125 1.793381 160.380006 0.40253010E+04 0.15329365E+06 22.346702 19.467927 0.342169 1.838332 0.999548 70.650036 202.952919 0.455521 0.353079 -1.194274 0.006598 0.044930 0.000500 0.045414 -0.019151 0.019050 0.028044 -0.537586 -0.572038 -0.204998 -0.161161 0.366159 24.815601 30.695482 0.952335 1.664007 16.918540 -2.016571 26.832779 0.000040 4 Y 3.034858 2.891210 9.052539 1.794574 153.915391 0.34983046E+04 0.12987762E+06 23.701249 19.787185 0.234838 1.791348 0.999895 72.708966 212.823692 0.393086 0.419703 -1.132793 0.006930 -0.049113 -0.044701 0.066771 0.012886 0.017985 0.012414 -0.150196 0.014243 -0.081901 0.005320 0.076580 27.305250 28.170817 -0.671353 -3.154732 20.969080 0.545658 32.775852 0.000067 5 Y 8.228303 3.632660 1.120874 1.793380 160.380044 0.40253019E+04 0.15329370E+06 22.346705 19.467929 0.342169 1.838332 0.999548 70.650047 202.952966 0.455521 0.353079 -1.194274 0.006597 -0.044930 -0.000500 0.045415 0.019151 -0.019050 0.028044 -0.537587 -0.572040 -0.204999 -0.161161 0.366160 24.815605 30.695494 -0.952336 -1.664003 16.918546 -2.016571 26.832776 0.000036 6 Y 8.713858 4.523290 7.272461 1.794574 153.915392 0.34983050E+04 0.12987763E+06 23.701249 19.787186 0.234837 1.791348 0.999895 72.708971 212.823713 0.393086 0.419703 -1.132793 0.006930 0.049113 0.044701 0.066771 -0.012886 -0.017986 0.012414 -0.150197 0.014243 -0.081901 0.005320 0.076580 27.305250 28.170819 0.671355 3.154729 20.969081 0.545662 32.775850 0.000065 7 Y 8.808697 11.196340 9.283375 1.793381 160.380028 0.40253021E+04 0.15329370E+06 22.346704 19.467930 0.342169 1.838332 0.999548 70.650044 202.952952 0.455520 0.353079 -1.194274 -0.006597 0.044930 -0.000500 0.045414 0.019151 0.019050 -0.028044 -0.537586 -0.572039 -0.204998 -0.161161 0.366159 24.815602 30.695484 -0.952335 1.664008 16.918542 2.016573 26.832780 0.000037 8 Y 8.323142 10.305710 15.434961 1.794573 153.915437 0.34983054E+04 0.12987765E+06 23.701254 19.787188 0.234838 1.791348 0.999895 72.708981 212.823753 0.393086 0.419703 -1.132793 -0.006930 -0.049113 0.044701 0.066771 -0.012886 0.017985 -0.012414 -0.150197 0.014243 -0.081901 0.005321 0.076580 27.305258 28.170822 0.671354 -3.154733 20.969083 -0.545660 32.775868 0.000061 9 P 2.914463 12.126266 13.591052 1.368927 61.931283 0.11465535E+04 0.33614196E+05 12.262753 10.441791 0.631423 2.000707 0.999765 45.457416 135.960568 0.585856 0.356605 -1.130503 0.039676 -0.048091 0.078105 0.099937 0.006911 0.035733 0.012110 0.079480 -0.175203 -0.069448 -0.009899 0.079348 13.339559 11.817930 -0.329734 1.856155 11.624553 -0.652538 16.576195 -0.000004 10 P 3.650461 14.060858 8.927653 1.386634 62.425062 0.11143236E+04 0.32529496E+05 12.505700 10.440349 0.594573 1.997637 0.999824 45.301488 136.464001 0.571992 0.366817 -1.119367 0.027540 0.007488 -0.109000 0.112675 -0.036667 0.002553 -0.020204 0.089589 -0.081695 -0.056013 -0.016365 0.072378 13.833154 11.302721 -0.303727 -1.786679 16.271355 1.927081 13.925385 -0.000002 11 P 2.764537 2.702734 5.428552 1.368927 61.931269 0.11465531E+04 0.33614183E+05 12.262750 10.441789 0.631424 2.000707 0.999765 45.457413 135.960552 0.585856 0.356605 -1.130503 -0.039676 0.048091 0.078105 0.099936 0.006911 -0.035733 -0.012110 0.079480 -0.175203 -0.069448 -0.009899 0.079348 13.339557 11.817932 -0.329733 -1.856157 11.624550 0.652543 16.576189 -0.000004 12 P 2.028539 0.768142 0.765153 1.386634 62.425060 0.11143236E+04 0.32529495E+05 12.505699 10.440349 0.594573 1.997637 0.999824 45.301488 136.463999 0.571992 0.366817 -1.119367 -0.027540 -0.007488 -0.109000 0.112675 -0.036667 -0.002553 0.020204 0.089589 -0.081696 -0.056013 -0.016365 0.072378 13.833153 11.302721 -0.303727 1.786678 16.271356 -1.927076 13.925384 -0.000002 13 P 8.443537 4.711766 10.896448 1.368927 61.931301 0.11465540E+04 0.33614215E+05 12.262755 10.441794 0.631423 2.000707 0.999765 45.457416 135.960567 0.585856 0.356605 -1.130503 -0.039677 -0.048091 -0.078105 0.099937 -0.006911 0.035733 -0.012110 0.079480 -0.175203 -0.069448 -0.009899 0.079348 13.339562 11.817934 0.329733 1.856156 11.624556 0.652543 16.576197 -0.000004 14 P 7.707539 6.646358 15.559847 1.386634 62.425079 0.11143241E+04 0.32529514E+05 12.505702 10.440352 0.594572 1.997637 0.999824 45.301491 136.464015 0.571992 0.366817 -1.119367 -0.027540 0.007488 0.109000 0.112675 0.036666 0.002553 0.020204 0.089589 -0.081695 -0.056013 -0.016365 0.072378 13.833157 11.302723 0.303729 -1.786681 16.271356 -1.927081 13.925392 -0.000002 15 P 8.593463 10.117234 2.733948 1.368927 61.931318 0.11465544E+04 0.33614228E+05 12.262758 10.441796 0.631423 2.000707 0.999765 45.457418 135.960577 0.585856 0.356605 -1.130503 0.039676 0.048091 -0.078105 0.099937 -0.006911 -0.035733 0.012110 0.079480 -0.175203 -0.069448 -0.009899 0.079348 13.339566 11.817937 0.329735 -1.856161 11.624556 -0.652543 16.576203 -0.000004 16 P 9.329461 8.182642 7.397347 1.386634 62.425081 0.11143242E+04 0.32529517E+05 12.505702 10.440352 0.594572 1.997637 0.999824 45.301491 136.464012 0.571992 0.366817 -1.119367 0.027540 -0.007488 0.109000 0.112675 0.036667 -0.002553 -0.020204 0.089589 -0.081696 -0.056013 -0.016365 0.072378 13.833157 11.302722 0.303729 1.786681 16.271356 1.927081 13.925393 -0.000002 17 H 4.514805 11.083195 13.014290 0.446659 0.401331 0.24289544E+01 0.18049905E+02 0.980979 0.981756 -1.261299 2.488633 0.999949 1.962873 5.095944 0.553900 1.488055 -0.669488 0.013849 -0.021999 -0.012686 0.028925 -0.006321 -0.003278 0.013381 -0.008837 -0.005467 -0.012318 -0.005586 0.017904 0.971062 0.925832 -0.084301 -0.032724 1.010093 0.107507 0.977260 -0.000001 18 H 5.415494 0.069696 8.699593 0.443434 0.366328 0.21124818E+01 0.15357477E+02 0.957091 0.940565 -1.288988 2.449921 0.999966 2.142699 5.740011 0.536492 1.570421 -0.652027 0.012507 0.010743 -0.002559 0.016685 0.001820 -0.001907 -0.002328 0.012377 -0.009780 -0.006333 -0.002178 0.008511 0.960727 0.905825 0.130710 -0.028640 1.130988 -0.015511 0.845367 0.000000 19 H 2.685031 0.099354 11.331183 0.249630 0.603002 0.39731134E+01 0.33740669E+02 1.321380 1.274388 -1.069249 2.435173 0.998397 3.110769 8.933285 0.470522 1.532863 -0.657631 0.008570 0.027219 -0.005509 0.029063 0.000345 0.003293 -0.000770 0.020688 -0.002372 -0.010033 -0.001582 0.011614 1.350676 1.109054 0.044888 -0.029700 1.787673 -0.094158 1.155301 -0.000001 20 H 9.888275 2.267354 12.091928 0.307628 0.532005 0.29950291E+01 0.23510666E+02 1.179476 1.080308 -1.098550 2.458299 0.999955 2.609467 7.018760 0.533969 1.461254 -0.670893 -0.004366 0.024142 -0.006339 0.025340 0.000440 -0.009990 -0.000046 0.001027 0.017475 -0.009110 -0.003411 0.012521 1.239515 1.043842 -0.291276 0.064485 1.647605 -0.212893 1.027100 0.000000 21 H 3.790165 14.210631 13.123667 0.186268 0.851980 0.64421491E+01 0.59600462E+02 1.478692 1.482343 -0.732456 2.577777 0.999905 2.924789 7.814986 0.517594 1.279081 -0.712710 0.028773 0.016025 0.014175 0.035855 0.008871 0.005970 -0.002195 0.021340 0.031116 -0.019637 0.004869 0.014768 1.464022 1.706568 0.129291 0.118780 1.343616 0.030288 1.341883 -0.000000 22 H 2.276143 14.342609 13.484450 0.167605 0.867351 0.67357608E+01 0.64673117E+02 1.618914 1.609727 -1.395249 2.238035 0.994282 3.686588 10.923478 0.442201 1.442611 -0.673861 -0.009959 0.016948 0.024729 0.031590 -0.003544 -0.001279 0.005990 0.012739 0.047694 -0.016187 -0.001054 0.017242 1.615531 1.669803 -0.210883 -0.210740 1.540560 0.157511 1.636230 -0.000000 23 H 4.436435 13.381690 11.050393 0.176066 0.926928 0.72402351E+01 0.69598865E+02 1.613846 1.609681 -0.886771 2.494364 0.999034 3.215815 9.022837 0.474787 1.342017 -0.697826 0.028982 -0.001332 0.011701 0.031283 -0.001976 0.002921 0.013504 0.012759 -0.025489 -0.019596 0.008532 0.011064 1.603944 1.940105 -0.007684 0.120245 1.350495 0.000528 1.521231 -0.000001 24 H 3.310857 12.400010 10.573703 0.167487 0.939849 0.74206844E+01 0.73274457E+02 1.730000 1.705105 -1.632431 2.126088 0.992139 3.902652 11.873946 0.422190 1.469228 -0.668234 -0.006624 -0.027474 -0.004346 0.028594 0.000075 -0.002625 0.008233 0.005401 -0.033948 -0.015323 0.006274 0.009049 1.741622 1.558093 0.119362 -0.051416 2.116566 0.140631 1.550208 -0.000000 25 H 1.038121 12.739594 11.195685 0.138892 0.903672 0.68468129E+01 0.65956042E+02 1.659367 1.617582 -1.295130 2.271050 0.993768 3.783990 11.201317 0.443675 1.433096 -0.675516 -0.007075 -0.034904 0.002252 0.035685 0.003784 -0.004368 0.000572 -0.004898 -0.021806 -0.009394 0.001070 0.008324 1.684399 1.423240 0.096601 0.002594 2.205336 -0.002015 1.424621 -0.000001 26 H 1.014269 13.943709 10.191697 0.138861 0.995391 0.76698993E+01 0.74841737E+02 1.687256 1.650823 -0.845832 2.493377 0.998366 3.418838 9.682438 0.471096 1.332425 -0.698684 -0.012068 0.007762 -0.036047 0.038798 -0.001345 0.010321 -0.002259 0.008620 0.032048 -0.009912 -0.007041 0.016952 1.700187 1.463262 -0.031898 0.036677 1.512093 -0.138182 2.125207 -0.000002 27 H -0.031802 13.022828 13.384867 0.131567 0.868792 0.62093659E+01 0.57912918E+02 1.573070 1.512704 -1.002755 2.423693 0.997831 3.417749 9.701616 0.475210 1.381949 -0.687083 0.007329 -0.037844 0.012139 0.040413 -0.001063 -0.001896 -0.004408 -0.017100 0.004394 -0.009806 -0.000269 0.010075 1.597474 1.414227 -0.187134 0.008671 1.981771 -0.233335 1.396425 -0.000001 28 H 9.881460 14.290707 14.770860 0.142177 0.966308 0.68392354E+01 0.64849371E+02 1.646874 1.555265 -0.898075 2.473758 0.999298 3.308579 9.236035 0.487052 1.326272 -0.699510 -0.014904 -0.015221 0.035909 0.041752 -0.008576 -0.010503 0.000050 0.002183 0.017338 -0.014339 -0.000307 0.014646 1.678642 1.407090 0.099767 -0.210601 1.603184 -0.348745 2.025650 -0.000001 29 H 9.090943 1.469554 14.039500 0.119769 1.048858 0.72817644E+01 0.69478166E+02 1.675651 1.554237 -0.850302 2.483137 0.999556 3.300914 8.963196 0.516019 1.244025 -0.717527 -0.034597 0.018724 0.032645 0.051120 -0.006437 -0.014707 -0.009736 0.005910 0.016089 -0.020628 0.002334 0.018295 1.725582 1.750196 -0.396034 -0.356866 1.782026 0.333583 1.644524 -0.000001 30 H 0.056790 1.201149 10.802252 0.128183 0.940813 0.66657202E+01 0.63331757E+02 1.654854 1.561086 -1.113576 2.355496 0.997563 3.594814 10.326060 0.470212 1.371001 -0.687901 0.018266 0.015050 -0.035606 0.042754 -0.008662 -0.006520 0.001410 -0.005690 -0.009272 -0.010663 -0.001704 0.012367 1.685304 1.441722 0.068713 -0.272888 1.607205 -0.399917 2.006985 -0.000002 31 H 1.164195 3.745805 4.851790 0.446659 0.401332 0.24289584E+01 0.18049939E+02 0.980979 0.981756 -1.261299 2.488633 0.999949 1.962874 5.095945 0.553901 1.488053 -0.669488 -0.013849 0.021999 -0.012686 0.028925 -0.006321 0.003278 -0.013381 -0.008837 -0.005467 -0.012318 -0.005586 0.017904 0.971062 0.925832 -0.084301 0.032724 1.010093 -0.107507 0.977260 -0.000001 32 H 0.263506 14.759304 0.537092 0.443434 0.366328 0.21124822E+01 0.15357479E+02 0.957091 0.940565 -1.288987 2.449921 0.999966 2.142699 5.740010 0.536492 1.570420 -0.652027 -0.012507 -0.010743 -0.002559 0.016685 0.001820 0.001907 0.002328 0.012377 -0.009780 -0.006333 -0.002178 0.008511 0.960726 0.905825 0.130710 0.028640 1.130988 0.015511 0.845367 0.000000 33 H 2.993969 14.729646 3.168682 0.249630 0.603002 0.39731140E+01 0.33740675E+02 1.321380 1.274388 -1.069249 2.435173 0.998397 3.110769 8.933285 0.470522 1.532863 -0.657631 -0.008570 -0.027219 -0.005509 0.029063 0.000345 -0.003293 0.000770 0.020688 -0.002372 -0.010033 -0.001582 0.011614 1.350676 1.109054 0.044888 0.029700 1.787674 0.094158 1.155301 -0.000001 34 H 7.148725 12.561646 3.929427 0.307628 0.532005 0.29950291E+01 0.23510667E+02 1.179476 1.080309 -1.098550 2.458299 0.999955 2.609467 7.018761 0.533969 1.461255 -0.670893 0.004366 -0.024142 -0.006339 0.025340 0.000440 0.009990 0.000046 0.001027 0.017475 -0.009110 -0.003411 0.012521 1.239516 1.043842 -0.291276 -0.064485 1.647605 0.212893 1.027100 0.000000 35 H 1.888835 0.618369 4.961168 0.186268 0.851980 0.64421506E+01 0.59600477E+02 1.478692 1.482343 -0.732456 2.577777 0.999905 2.924789 7.814985 0.517594 1.279080 -0.712710 -0.028773 -0.016025 0.014175 0.035855 0.008871 -0.005970 0.002195 0.021340 0.031116 -0.019637 0.004869 0.014768 1.464022 1.706568 0.129291 -0.118780 1.343616 -0.030288 1.341883 -0.000000 36 H 3.402857 0.486391 5.321950 0.167605 0.867352 0.67357627E+01 0.64673141E+02 1.618914 1.609728 -1.395249 2.238035 0.994282 3.686588 10.923479 0.442201 1.442611 -0.673861 0.009959 -0.016948 0.024729 0.031590 -0.003544 0.001279 -0.005990 0.012739 0.047694 -0.016187 -0.001054 0.017242 1.615532 1.669804 -0.210882 0.210740 1.540560 -0.157511 1.636231 -0.000000 37 H 1.242565 1.447310 2.887893 0.176066 0.926928 0.72402353E+01 0.69598865E+02 1.613846 1.609680 -0.886771 2.494364 0.999034 3.215815 9.022836 0.474787 1.342017 -0.697827 -0.028982 0.001332 0.011702 0.031283 -0.001976 -0.002921 -0.013504 0.012759 -0.025489 -0.019596 0.008532 0.011064 1.603943 1.940105 -0.007684 -0.120245 1.350495 -0.000528 1.521231 -0.000001 38 H 2.368143 2.428990 2.411202 0.167487 0.939848 0.74206801E+01 0.73274406E+02 1.730000 1.705104 -1.632431 2.126088 0.992139 3.902651 11.873943 0.422190 1.469229 -0.668234 0.006624 0.027474 -0.004346 0.028594 0.000075 0.002625 -0.008233 0.005400 -0.033948 -0.015323 0.006274 0.009049 1.741622 1.558093 0.119361 0.051416 2.116566 -0.140631 1.550208 -0.000000 39 H 4.640879 2.089406 3.033185 0.138892 0.903672 0.68468138E+01 0.65956051E+02 1.659367 1.617582 -1.295130 2.271050 0.993768 3.783990 11.201316 0.443675 1.433095 -0.675516 0.007075 0.034904 0.002252 0.035685 0.003784 0.004368 -0.000572 -0.004898 -0.021806 -0.009394 0.001070 0.008324 1.684399 1.423239 0.096602 -0.002594 2.205336 0.002015 1.424621 -0.000001 40 H 4.664731 0.885291 2.029197 0.138861 0.995391 0.76698988E+01 0.74841734E+02 1.687256 1.650823 -0.845832 2.493377 0.998366 3.418838 9.682439 0.471096 1.332425 -0.698684 0.012068 -0.007762 -0.036047 0.038798 -0.001345 -0.010321 0.002259 0.008620 0.032048 -0.009912 -0.007041 0.016952 1.700187 1.463262 -0.031898 -0.036678 1.512093 0.138182 2.125208 -0.000002 41 H 5.710802 1.806172 5.222368 0.131567 0.868792 0.62093659E+01 0.57912918E+02 1.573070 1.512704 -1.002755 2.423693 0.997831 3.417749 9.701616 0.475210 1.381949 -0.687083 -0.007329 0.037844 0.012139 0.040413 -0.001063 0.001896 0.004408 -0.017100 0.004394 -0.009806 -0.000269 0.010075 1.597474 1.414227 -0.187135 -0.008671 1.981771 0.233334 1.396425 -0.000001 42 H 7.155540 0.538293 6.608360 0.142177 0.966307 0.68392329E+01 0.64849343E+02 1.646873 1.555265 -0.898075 2.473758 0.999298 3.308579 9.236036 0.487052 1.326273 -0.699510 0.014904 0.015221 0.035909 0.041752 -0.008576 0.010503 -0.000050 0.002183 0.017338 -0.014339 -0.000307 0.014646 1.678641 1.407091 0.099767 0.210602 1.603183 0.348744 2.025650 -0.000001 43 H 7.946057 13.359446 5.877000 0.119769 1.048859 0.72817651E+01 0.69478167E+02 1.675650 1.554236 -0.850302 2.483137 0.999556 3.300914 8.963192 0.516019 1.244023 -0.717528 0.034597 -0.018724 0.032645 0.051120 -0.006437 0.014707 0.009736 0.005910 0.016089 -0.020628 0.002334 0.018295 1.725581 1.750195 -0.396034 0.356866 1.782025 -0.333583 1.644523 -0.000001 44 H 5.622210 13.627851 2.639753 0.128183 0.940812 0.66657150E+01 0.63331700E+02 1.654853 1.561085 -1.113576 2.355496 0.997563 3.594814 10.326062 0.470212 1.371001 -0.687901 -0.018266 -0.015050 -0.035606 0.042754 -0.008662 0.006520 -0.001410 -0.005690 -0.009272 -0.010663 -0.001704 0.012367 1.685303 1.441722 0.068713 0.272888 1.607205 0.399916 2.006984 -0.000002 45 H 6.843195 3.668695 11.473210 0.446659 0.401331 0.24289546E+01 0.18049906E+02 0.980979 0.981756 -1.261299 2.488633 0.999949 1.962873 5.095943 0.553900 1.488054 -0.669488 -0.013849 -0.021999 0.012686 0.028925 0.006321 -0.003278 -0.013381 -0.008837 -0.005467 -0.012318 -0.005586 0.017905 0.971061 0.925832 0.084301 -0.032724 1.010093 -0.107507 0.977260 -0.000001 46 H 5.942506 7.484196 15.787908 0.443434 0.366328 0.21124832E+01 0.15357490E+02 0.957091 0.940565 -1.288987 2.449921 0.999966 2.142700 5.740014 0.536492 1.570421 -0.652027 -0.012507 0.010743 0.002559 0.016685 -0.001820 -0.001907 0.002328 0.012377 -0.009781 -0.006333 -0.002178 0.008511 0.960727 0.905825 -0.130710 -0.028640 1.130988 0.015511 0.845367 0.000000 47 H 8.672969 7.513854 13.156317 0.249630 0.603002 0.39731126E+01 0.33740662E+02 1.321380 1.274388 -1.069249 2.435173 0.998397 3.110769 8.933286 0.470522 1.532864 -0.657631 -0.008570 0.027219 0.005509 0.029063 -0.000345 0.003293 0.000770 0.020688 -0.002372 -0.010033 -0.001582 0.011614 1.350676 1.109054 -0.044888 -0.029700 1.787673 0.094158 1.155301 -0.000001 48 H 1.469725 9.681854 12.395573 0.307628 0.532005 0.29950284E+01 0.23510662E+02 1.179477 1.080309 -1.098550 2.458299 0.999955 2.609467 7.018762 0.533969 1.461255 -0.670893 0.004366 0.024142 0.006339 0.025340 -0.000440 -0.009990 0.000046 0.001027 0.017475 -0.009110 -0.003411 0.012521 1.239516 1.043842 0.291276 0.064485 1.647605 0.212893 1.027100 0.000000 49 H 7.567835 6.796131 11.363833 0.186268 0.851980 0.64421498E+01 0.59600471E+02 1.478692 1.482343 -0.732456 2.577777 0.999905 2.924789 7.814986 0.517594 1.279081 -0.712710 -0.028773 0.016025 -0.014175 0.035855 -0.008871 0.005970 0.002195 0.021340 0.031116 -0.019637 0.004869 0.014768 1.464022 1.706568 -0.129291 0.118780 1.343616 -0.030288 1.341884 -0.000000 50 H 9.081857 6.928109 11.003050 0.167605 0.867352 0.67357631E+01 0.64673147E+02 1.618914 1.609728 -1.395249 2.238035 0.994282 3.686588 10.923480 0.442201 1.442612 -0.673861 0.009959 0.016948 -0.024729 0.031590 0.003544 -0.001279 -0.005990 0.012739 0.047694 -0.016187 -0.001054 0.017242 1.615532 1.669804 0.210883 -0.210740 1.540560 -0.157511 1.636231 -0.000000 51 H 6.921565 5.967190 13.437107 0.176066 0.926928 0.72402388E+01 0.69598910E+02 1.613847 1.609681 -0.886772 2.494364 0.999034 3.215816 9.022841 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-0.108388 0.050860 0.057528 9.724228 5.722663 -0.514557 -0.699467 7.475040 1.054868 15.974980 -0.000004 202 O 8.630944 9.349685 13.280388 -0.568044 39.296880 0.56549805E+03 0.13756706E+05 9.191984 7.407968 0.154240 2.112946 0.995405 27.373867 72.204133 0.691870 0.363914 -1.135986 0.002887 -0.021257 -0.058354 0.062172 0.017131 0.019342 -0.050283 0.070063 0.039933 -0.077256 0.029703 0.047553 10.398302 5.538059 -0.401067 -0.624206 11.074408 -3.753865 14.582439 -0.000006 203 O 8.248180 11.907687 13.628110 -0.539203 34.702957 0.52921023E+03 0.12675457E+05 8.426090 7.156343 0.314876 2.157308 0.996318 27.414902 71.997534 0.704669 0.362899 -1.135595 -0.017445 0.045171 -0.048149 0.068287 0.016228 -0.001499 0.032726 0.168319 0.187031 -0.122669 0.054353 0.068315 9.136569 6.219299 0.026782 -1.502228 6.866253 1.150062 14.324155 -0.000005 204 O 8.510549 12.260617 11.416073 -0.604958 31.507966 0.50342879E+03 0.11873675E+05 7.734892 6.833769 0.649527 2.241824 0.998937 27.928379 72.093826 0.746526 0.347867 -1.151018 -0.036363 -0.001925 0.090140 0.097217 0.022163 0.005487 -0.059800 0.137670 0.168288 -0.120688 0.043867 0.076821 8.155842 5.651708 0.348065 0.218817 7.622764 -2.058628 11.193052 -0.000006 205 O 0.349826 12.595753 0.796660 -0.629920 39.104016 0.59079404E+03 0.14534981E+05 9.101989 7.508118 0.284544 2.119884 0.996568 28.858105 76.632130 0.695777 0.357814 -1.140419 -0.069647 -0.014130 -0.021826 0.074342 0.076260 0.023106 -0.017406 0.051499 0.114116 -0.104862 0.040036 0.064826 10.211282 12.785756 4.709706 2.882550 10.482851 2.117295 7.365240 -0.000006 206 O 9.739485 12.094532 16.213990 -0.542238 35.762627 0.54049423E+03 0.13061762E+05 8.699260 7.308835 0.084800 2.078334 0.995936 27.810666 74.243095 0.683847 0.370627 -1.125515 0.035351 0.033172 0.030299 0.057168 0.016859 0.002818 -0.065903 0.143664 0.128457 -0.121548 0.051290 0.070257 9.528682 14.855507 0.701201 1.989149 6.922194 -0.478052 6.808345 -0.000006 207 O 10.611779 9.681854 15.619760 -0.586850 38.537800 0.55149904E+03 0.13338734E+05 9.034701 7.275974 0.309685 2.148783 0.996405 27.820172 73.283929 0.703506 0.359972 -1.138538 0.065381 -0.018553 0.042481 0.080147 0.079149 -0.000590 -0.013819 0.066373 0.180899 -0.116682 0.049788 0.066894 10.264207 12.365350 4.167558 3.065773 9.675050 3.395090 8.752221 -0.000008 208 O 1.210763 10.144519 0.215490 -0.548639 36.829116 0.52578344E+03 0.12606541E+05 8.834343 7.164371 0.069199 2.069901 0.996259 27.803600 73.696106 0.697809 0.366084 -1.130097 -0.045906 -0.042701 -0.007362 0.063126 0.020756 0.005417 -0.059414 0.170654 0.148497 -0.132146 0.062664 0.069482 9.927431 16.133998 0.140550 3.489259 6.407832 0.087299 7.240463 -0.000008 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is -0.000153 The total net atomic charge of the unit cell is 0.000002 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= 21244 The rms potential error without charges in kcal/mol is= 9.07504 The rms potential error with partial charges in kcal/mol is= 2.29474 The RRMSE value at monopole order= 0.25286 The rms potential error with partial charges and cloud penetration in kcal/mol is= 2.29907 The RRMSE value at monopole order with cloud penetration is= 0.25334 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 1.40598 The RRMSE value at dipole order= 0.15493 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 1.37369 The RRMSE value at dipole order with cloud penetration= 0.15137 ****************************************************** 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.