132 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 13.899000 0.000000 0.000000 }, { -2.118726 14.715860 0.000000 }, { -2.118726 -7.308739 12.772582 }] Zn -0.075703 6.771425 4.163734 0.854661 Zn 2.787751 7.156299 4.827397 0.854661 Zn 9.737251 0.635696 8.608848 0.854661 Zn 6.873797 0.250822 7.945185 0.854661 H 3.785953 9.168560 0.914517 0.172669 H 11.618521 5.541127 5.697849 0.084356 H 11.547090 8.121424 2.798473 0.097635 H 9.367748 5.602240 5.899656 0.128347 H 2.230963 3.424200 11.416134 0.138407 H -2.338201 3.289552 10.270433 0.145957 H 9.271519 8.242389 2.875108 0.136962 H 2.511126 5.184704 9.249904 0.155426 H -1.073905 11.167001 4.360559 0.172669 H 4.992527 5.213733 5.133301 0.084356 H 5.063958 9.011760 4.333737 0.097635 H 7.243300 5.068927 4.980030 0.128347 H 0.481085 -0.800822 4.130653 0.138407 H 5.050249 0.126711 4.816541 0.145957 H 7.339529 9.005323 4.190684 0.136961 H 0.200922 1.953717 3.678504 0.155426 H 5.875595 -1.761439 11.858065 0.172669 H -1.956973 1.865994 7.074733 0.084356 H -1.885542 -0.714303 9.974109 0.097635 H 0.293800 1.804881 6.872926 0.128347 H 7.430585 3.982921 1.356448 0.138407 H 11.999749 4.117569 2.502149 0.145958 H 0.390029 -0.835268 9.897474 0.136962 H 7.150422 2.222417 3.522678 0.155426 H 10.735453 -3.759880 8.412023 0.172669 H 4.669021 2.193388 7.639281 0.084356 H 4.597590 -1.604639 8.438845 0.097635 H 2.418248 2.338194 7.792552 0.128347 H 9.180463 8.207943 8.641929 0.138407 H 4.611299 7.280410 7.956041 0.145958 H 2.322019 -1.598202 8.581898 0.136961 H 9.460626 5.453404 9.094078 0.155426 C 1.685677 8.613526 0.850654 -0.120070 C 2.957741 9.216239 0.494299 -0.198290 C 11.135547 6.095924 5.126914 0.105598 C 9.044561 6.949911 4.426849 0.121214 C 11.093661 7.604364 3.424329 0.103682 C 0.393532 2.659599 11.960246 0.057495 C -0.509534 4.010844 9.753144 0.021558 C 0.828887 5.339507 8.120680 -0.097686 C 1.534146 7.813500 2.092915 0.613660 C -0.930332 2.611852 11.598782 0.022646 C 9.788972 6.125867 5.259749 -0.180950 C 1.329324 3.398307 11.188782 -0.204326 C 1.662151 4.881045 9.117069 -0.196056 C -1.436376 3.303652 10.492676 -0.200671 C 9.731034 7.695039 3.469033 -0.186144 C 0.833924 4.092231 10.060963 0.073538 C 1.182733 6.118148 6.904475 0.612151 C 1.026371 10.946769 4.874017 -0.120069 C -0.245693 11.555408 4.527880 -0.198290 C 5.475501 5.984817 4.935326 0.105598 C 7.566487 7.016576 4.541802 0.121214 C 5.517387 8.211748 4.471681 0.103682 C 2.318516 -1.652827 4.524049 0.057495 C 3.221582 0.933926 4.447413 0.021558 C 1.883161 3.010708 4.104980 -0.097686 C 1.177902 9.471213 4.951419 0.613660 C 3.642380 -1.362809 4.745014 0.022647 C 6.822076 5.884395 4.843363 -0.180950 C 1.382724 -0.616352 4.266042 -0.204326 C 1.049897 1.918197 4.008036 -0.196056 C 4.148424 -0.059181 4.693924 -0.200671 C 6.880014 8.217982 4.370778 -0.186144 C 1.878124 0.707177 4.223893 0.073538 C 1.529315 4.453027 4.033198 0.612151 C 7.975871 -1.206405 11.921928 -0.120070 C 6.703807 -1.809118 12.278283 -0.198290 C -1.473999 1.311197 7.645668 0.105598 C 0.616987 0.457210 8.345733 0.121214 C -1.432113 -0.197243 9.348253 0.103682 C 9.268016 4.747522 0.812336 0.057495 C 10.171082 3.396277 3.019438 0.021558 C 8.832661 2.067614 4.651902 -0.097686 C 8.127402 -0.406379 10.679667 0.613660 C 10.591880 4.795269 1.173800 0.022647 C -0.127424 1.281254 7.512833 -0.180950 C 8.332224 4.008814 1.583800 -0.204326 C 7.999397 2.526076 3.655513 -0.196056 C 11.097924 4.103469 2.279906 -0.200671 C -0.069486 -0.287918 9.303549 -0.186144 C 8.827624 3.314890 2.711619 0.073538 C 8.478815 1.288973 5.868107 0.612151 C 8.635177 -3.539648 7.898565 -0.120069 C 9.907241 -4.148287 8.244702 -0.198290 C 4.186047 1.422304 7.837256 0.105598 C 2.095061 0.390545 8.230780 0.121214 C 4.144161 -0.804627 8.300901 0.103682 C 7.343032 9.059948 8.248533 0.057495 C 6.439966 6.473195 8.325169 0.021558 C 7.778387 4.396413 8.667602 -0.097686 C 8.483646 -2.064092 7.821163 0.613660 C 6.019168 8.769930 8.027568 0.022647 C 2.839472 1.522726 7.929219 -0.180950 C 8.278824 8.023473 8.506540 -0.204326 C 8.611651 5.488924 8.764546 -0.196056 C 5.513124 7.466302 8.078658 -0.200671 C 2.781534 -0.810861 8.401804 -0.186144 C 7.783424 6.699944 8.548689 0.073538 C 8.132233 2.954094 8.739384 0.612151 S -0.886276 4.905457 8.291322 0.049225 S -1.882788 1.605115 12.662227 0.099904 S 3.598324 2.647026 4.396961 0.049225 S 4.594836 -2.785826 5.090640 0.099904 S 10.547824 2.501664 4.481260 0.049225 S 11.544336 5.802006 0.110355 0.099904 S 6.063224 4.760095 8.375621 0.049225 S 5.066712 10.192947 7.681942 0.099904 N 11.814631 6.813017 4.226320 -0.195386 N 4.796417 7.122635 4.760214 -0.195386 N -2.153083 0.594104 8.546262 -0.195386 N 4.865131 0.284486 8.012368 -0.195386 O 2.376894 6.452521 6.720805 -0.539789 O 0.398564 7.336211 2.308261 -0.553654 O 0.223734 6.342842 6.135821 -0.566091 O 2.534690 7.744655 2.844582 -0.555980 O 0.335154 4.778511 3.834201 -0.539788 O 2.313484 9.047256 5.258727 -0.553654 O 2.488314 5.231774 4.219933 -0.566091 O 0.177358 8.784615 4.637852 -0.555980 O 7.284654 0.954600 6.051777 -0.539789 O 9.262984 0.070910 10.464321 -0.553654 O 9.437814 1.064279 6.636761 -0.566091 O 7.126858 -0.337534 9.928000 -0.555980 O 9.326394 2.628610 8.938381 -0.539789 O 7.348064 -1.640135 7.513855 -0.553654 O 7.173234 2.175347 8.552649 -0.566091 O 9.484190 -1.377494 8.134730 -0.555980 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 Zn -0.075703 6.771425 4.163734 0.854661 103.260814 0.19109518E+04 0.61231996E+05 18.487566 14.707330 0.287808 1.948083 0.996758 46.986606 129.419014 0.450327 0.424472 -1.125174 -0.001406 -0.000584 0.001243 0.001966 -0.011950 -0.013661 -0.017148 -0.146003 0.161291 -0.102314 0.034740 0.067574 23.632933 26.212493 1.148199 -0.968306 23.303356 -4.104352 21.382950 0.000002 2 Zn 2.787751 7.156299 4.827397 0.854661 103.260807 0.19109514E+04 0.61231984E+05 18.487566 14.707329 0.287808 1.948083 0.996758 46.986605 129.419015 0.450327 0.424472 -1.125174 0.001406 -0.001369 -0.000110 0.001966 -0.005922 -0.017156 -0.005393 -0.166545 0.099666 -0.102314 0.034740 0.067574 23.632932 26.212489 -1.410695 0.515662 25.395189 -2.907362 19.291118 0.000002 3 Zn 9.737251 0.635696 8.608848 0.854661 103.260813 0.19109517E+04 0.61231995E+05 18.487567 14.707331 0.287808 1.948083 0.996758 46.986606 129.419016 0.450327 0.424472 -1.125174 0.001406 0.000584 -0.001243 0.001966 -0.011950 -0.013661 -0.017148 -0.146003 0.161291 -0.102314 0.034740 0.067574 23.632933 26.212494 1.148199 -0.968306 23.303357 -4.104352 21.382950 0.000002 4 Zn 6.873797 0.250822 7.945185 0.854661 103.260810 0.19109515E+04 0.61231986E+05 18.487566 14.707330 0.287808 1.948082 0.996758 46.986606 129.419017 0.450327 0.424472 -1.125174 -0.001406 0.001369 0.000110 0.001966 -0.005922 -0.017156 -0.005393 -0.166545 0.099666 -0.102314 0.034740 0.067574 23.632933 26.212490 -1.410695 0.515662 25.395190 -2.907362 19.291118 0.000002 5 H 3.785953 9.168560 0.914517 0.172669 0.965462 0.68681016E+01 0.64447560E+02 1.584761 1.517112 -0.943774 2.477696 0.999097 3.005590 8.039403 0.519405 1.256695 -0.717183 0.040004 -0.001012 0.021782 0.045561 0.004755 0.005516 -0.007056 0.024005 -0.011364 -0.016310 0.000531 0.015779 1.598880 1.843108 -0.050515 0.312094 1.307958 -0.106322 1.645574 0.000001 6 H 11.618521 5.541127 5.697849 0.084356 1.202884 0.87299436E+01 0.88961994E+02 1.962122 1.793261 -1.465844 2.172738 0.991516 4.098675 12.296855 0.435117 1.381360 -0.684828 0.021105 -0.024057 0.026896 0.041804 -0.004722 -0.005682 -0.010146 0.013668 -0.000413 -0.016343 0.006190 0.010153 2.072649 2.290470 -0.426109 0.481304 1.910300 -0.459845 2.017176 -0.000001 7 H 11.547090 8.121424 2.798473 0.097635 1.369240 0.10044577E+02 0.10428371E+03 2.047123 1.861175 -1.049378 2.384463 0.996340 3.635475 10.433754 0.456192 1.293225 -0.707747 0.021096 0.030902 -0.031483 0.048899 -0.000922 0.001312 -0.019902 0.003653 -0.018172 -0.022664 0.004679 0.017985 2.159753 2.298658 0.467417 -0.522540 1.968729 -0.469333 2.211872 0.000001 8 H 9.367748 5.602240 5.899656 0.128347 0.960744 0.70283476E+01 0.68020419E+02 1.713197 1.632606 -1.292853 2.277883 0.993908 3.730358 11.000110 0.445019 1.422136 -0.678095 -0.014757 -0.020581 0.022835 0.034099 0.002365 0.001376 -0.011582 0.010370 -0.010411 -0.015356 0.006853 0.008504 1.750680 1.820425 0.194919 -0.326866 1.591097 -0.316369 1.840517 -0.000001 9 H 2.230963 3.424200 11.416134 0.138407 1.079968 0.79371575E+01 0.76595055E+02 1.660795 1.593464 -0.781170 2.526924 0.999767 3.084492 8.146926 0.529078 1.199640 -0.731503 0.035956 0.001217 0.010206 0.037396 0.002498 0.004243 -0.012975 0.016645 0.001916 -0.018543 0.007206 0.011338 1.660693 2.072148 0.048546 0.156832 1.369330 -0.058871 1.540601 0.000002 10 H -2.338201 3.289552 10.270433 0.145957 1.010997 0.70177017E+01 0.67378700E+02 1.738993 1.606646 -1.054403 2.404082 0.997322 3.423991 9.810496 0.462489 1.379358 -0.688494 -0.037364 -0.000411 -0.006908 0.037999 0.001895 -0.003762 -0.010586 0.008386 -0.001108 -0.012987 0.001913 0.011074 1.809928 2.437021 0.014442 0.300112 1.429417 -0.029738 1.563346 0.000000 11 H 9.271519 8.242389 2.875108 0.136962 1.064928 0.78130291E+01 0.75021734E+02 1.632495 1.570036 -0.822629 2.505075 0.999656 3.097691 8.133406 0.539147 1.183126 -0.734814 -0.015562 0.020461 -0.026853 0.037174 -0.001319 0.001082 -0.016130 0.005128 0.002447 -0.017323 0.001945 0.015378 1.635281 1.697813 -0.230291 0.178146 1.547599 -0.272794 1.660431 0.000000 12 H 2.511126 5.184704 9.249904 0.155426 0.986294 0.69922209E+01 0.66488812E+02 1.660863 1.569701 -0.894620 2.488335 0.999439 3.188828 8.836532 0.487441 1.321449 -0.702031 0.033024 0.020490 0.008549 0.039794 0.011178 0.005890 -0.003992 0.005232 0.004851 -0.015078 0.003814 0.011264 1.696303 2.131372 0.314038 0.027393 1.510212 -0.044511 1.447324 0.000001 13 H -1.073905 11.167001 4.360559 0.172669 0.965461 0.68680940E+01 0.64447474E+02 1.584761 1.517112 -0.943775 2.477695 0.999097 3.005589 8.039401 0.519405 1.256696 -0.717183 -0.040004 -0.019409 -0.009940 0.045561 0.002426 0.006867 -0.000850 0.013161 -0.043897 -0.016310 0.000531 0.015779 1.598880 1.843108 0.295969 0.111159 1.653959 0.091667 1.299572 0.000001 14 H 4.992527 5.213733 5.133301 0.084356 1.202882 0.87299258E+01 0.88961774E+02 1.962121 1.793260 -1.465844 2.172737 0.991516 4.098673 12.296849 0.435117 1.381361 -0.684828 -0.021105 -0.035292 0.007523 0.041804 -0.002587 -0.006921 -0.002283 -0.000072 -0.041632 -0.016343 0.006190 0.010153 2.072647 2.290469 0.629376 -0.130796 2.387263 -0.186915 1.540209 -0.000001 15 H 5.063958 9.011760 4.333737 0.097635 1.369241 0.10044588E+02 0.10428384E+03 2.047124 1.861175 -1.049378 2.384463 0.996340 3.635476 10.433755 0.456192 1.293224 -0.707747 -0.021096 0.042673 -0.011185 0.048899 0.001597 -0.000148 -0.013213 -0.008036 -0.053240 -0.022664 0.004679 0.017985 2.159754 2.298658 -0.685683 0.146169 2.556530 -0.132981 1.624072 0.000001 16 H 7.243300 5.068927 4.980030 0.128347 0.960744 0.70283465E+01 0.68020406E+02 1.713197 1.632606 -1.292853 2.277883 0.993908 3.730358 11.000110 0.445019 1.422136 -0.678095 0.014757 -0.030041 0.006522 0.034099 0.000019 0.002736 -0.005877 0.000400 -0.040320 -0.015356 0.006853 0.008504 1.750680 1.820426 -0.380510 0.006839 2.051748 -0.052775 1.379865 -0.000001 17 H 0.481085 -0.800822 4.130653 0.138407 1.079969 0.79371604E+01 0.76595087E+02 1.660794 1.593464 -0.781171 2.526924 0.999767 3.084493 8.146928 0.529078 1.199639 -0.731503 -0.035956 -0.008254 -0.006126 0.037396 0.002442 0.004276 -0.002573 -0.001533 -0.052616 -0.018543 0.007206 0.011338 1.660693 2.072147 0.112012 0.120027 1.549109 0.044002 1.360822 0.000002 18 H 5.050249 0.126711 4.816541 0.145957 1.010997 0.70177028E+01 0.67378710E+02 1.738993 1.606646 -1.054403 2.404083 0.997322 3.423991 9.810494 0.462489 1.379357 -0.688494 0.037364 0.005792 0.003788 0.037999 -0.004206 -0.000224 -0.003795 -0.003481 -0.036711 -0.012987 0.001913 0.011074 1.809928 2.437021 0.253308 0.161588 1.555949 0.042666 1.436814 0.000000 19 H 7.339529 9.005323 4.190684 0.136961 1.064929 0.78130430E+01 0.75021896E+02 1.632496 1.570037 -0.822629 2.505075 0.999656 3.097693 8.133411 0.539147 1.183126 -0.734815 0.015562 0.033469 -0.004422 0.037174 0.001594 -0.000608 -0.006540 -0.011632 -0.047833 -0.017323 0.001945 0.015378 1.635282 1.697814 0.268997 -0.111403 1.867788 -0.089576 1.340244 0.000000 20 H 0.200922 1.953717 3.678504 0.155426 0.986294 0.69922179E+01 0.66488778E+02 1.660863 1.569701 -0.894620 2.488335 0.999439 3.188828 8.836532 0.487441 1.321449 -0.702031 -0.033024 0.002756 -0.022030 0.039794 -0.000440 0.012627 0.000151 -0.002008 -0.016867 -0.015078 0.003814 0.011264 1.696302 2.131372 -0.132193 0.286172 1.501211 -0.049661 1.456324 0.000001 21 H 5.875595 -1.761439 11.858065 0.172669 0.965462 0.68681039E+01 0.64447584E+02 1.584761 1.517112 -0.943774 2.477696 0.999097 3.005591 8.039405 0.519405 1.256695 -0.717183 -0.040004 0.001012 -0.021782 0.045561 0.004755 0.005516 -0.007056 0.024005 -0.011364 -0.016310 0.000531 0.015779 1.598880 1.843108 -0.050515 0.312094 1.307958 -0.106322 1.645574 0.000001 22 H -1.956973 1.865994 7.074733 0.084356 1.202884 0.87299436E+01 0.88961994E+02 1.962122 1.793261 -1.465844 2.172738 0.991516 4.098675 12.296855 0.435117 1.381360 -0.684828 -0.021105 0.024057 -0.026896 0.041804 -0.004722 -0.005682 -0.010146 0.013668 -0.000413 -0.016343 0.006190 0.010153 2.072649 2.290470 -0.426109 0.481304 1.910300 -0.459845 2.017176 -0.000001 23 H -1.885542 -0.714303 9.974109 0.097635 1.369240 0.10044577E+02 0.10428371E+03 2.047123 1.861175 -1.049378 2.384463 0.996340 3.635475 10.433754 0.456192 1.293225 -0.707747 -0.021096 -0.030902 0.031483 0.048899 -0.000922 0.001312 -0.019902 0.003653 -0.018172 -0.022664 0.004679 0.017985 2.159753 2.298658 0.467417 -0.522540 1.968729 -0.469333 2.211872 0.000001 24 H 0.293800 1.804881 6.872926 0.128347 0.960744 0.70283476E+01 0.68020419E+02 1.713197 1.632606 -1.292853 2.277883 0.993908 3.730358 11.000110 0.445019 1.422136 -0.678095 0.014757 0.020581 -0.022835 0.034099 0.002365 0.001376 -0.011582 0.010370 -0.010411 -0.015356 0.006853 0.008504 1.750680 1.820425 0.194919 -0.326866 1.591097 -0.316369 1.840517 -0.000001 25 H 7.430585 3.982921 1.356448 0.138407 1.079969 0.79371645E+01 0.76595140E+02 1.660795 1.593465 -0.781171 2.526924 0.999767 3.084493 8.146930 0.529078 1.199640 -0.731503 -0.035956 -0.001217 -0.010206 0.037396 0.002498 0.004243 -0.012975 0.016645 0.001916 -0.018543 0.007206 0.011338 1.660694 2.072149 0.048546 0.156832 1.369331 -0.058871 1.540602 0.000002 26 H 11.999749 4.117569 2.502149 0.145958 1.010997 0.70177023E+01 0.67378703E+02 1.738993 1.606646 -1.054403 2.404083 0.997322 3.423991 9.810494 0.462489 1.379357 -0.688494 0.037364 0.000411 0.006908 0.037999 0.001895 -0.003762 -0.010586 0.008386 -0.001108 -0.012987 0.001913 0.011074 1.809928 2.437020 0.014442 0.300111 1.429417 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-0.117070 1.964567 0.999486 27.198807 77.494270 0.620019 0.423423 -1.061442 0.016719 -0.007721 0.010867 0.021383 -0.021717 0.011198 -0.008773 -0.015879 -0.086338 -0.032171 -0.008038 0.040209 12.869221 10.179124 -2.663117 1.006075 22.911015 -1.045264 5.517525 0.000002 104 C 8.132233 2.954094 8.739384 0.612151 24.386189 0.24461839E+03 0.50571102E+04 7.841766 5.585807 -0.094135 2.028251 0.999482 22.455327 63.616561 0.619411 0.478315 -1.012462 0.010546 -0.055132 0.010803 0.057162 0.014320 -0.026932 -0.007661 0.031311 0.333905 -0.076908 -0.039579 0.116487 9.785513 9.802835 -1.332136 1.053047 14.917546 -0.381991 4.636157 0.000001 105 S -0.886276 4.905457 8.291322 0.049225 121.020507 0.28502396E+04 0.10149367E+06 17.032959 14.664426 1.346907 2.089227 0.999546 66.760137 197.407589 0.607951 0.282931 -1.238343 0.062386 -0.004798 0.019363 0.065497 0.195575 -0.097851 -0.350553 0.376694 0.177153 -0.475693 0.040137 0.435556 19.501178 18.900911 0.867997 0.272174 16.488501 -8.988112 23.114122 0.000001 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-1.268881 -0.469705 0.026083 0.443622 20.538530 17.808756 -2.464128 2.830730 32.396441 1.881278 11.410392 0.000003 109 S 10.547824 2.501664 4.481260 0.049225 121.020512 0.28502397E+04 0.10149368E+06 17.032959 14.664427 1.346906 2.089226 0.999546 66.760140 197.407598 0.607951 0.282931 -1.238343 -0.062386 0.004798 -0.019363 0.065497 0.195575 -0.097851 -0.350553 0.376694 0.177153 -0.475693 0.040137 0.435556 19.501179 18.900911 0.867997 0.272174 16.488502 -8.988112 23.114123 0.000001 110 S 11.544336 5.802006 0.110355 0.099904 124.101715 0.28338097E+04 0.10101587E+06 17.503185 14.755705 1.035773 2.006360 0.999909 66.515150 198.406109 0.596357 0.288125 -1.229637 -0.033288 0.000830 -0.004511 0.033602 0.045155 0.189885 -0.381248 0.200584 0.431951 -0.469705 0.026083 0.443622 20.538530 17.808758 3.680751 -0.732826 14.965056 -8.093325 28.841776 0.000003 111 S 6.063224 4.760095 8.375621 0.049225 121.020544 0.28502408E+04 0.10149373E+06 17.032962 14.664430 1.346905 2.089226 0.999546 66.760147 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16.756269 -0.629834 0.390894 10.927529 -1.102181 5.466715 0.000000 117 O 2.376894 6.452521 6.720805 -0.539789 35.401264 0.51668985E+03 0.12289929E+05 8.574144 7.016592 0.469973 2.213761 0.997208 27.034432 70.531009 0.720664 0.357317 -1.141098 -0.025748 0.005816 -0.004238 0.026735 0.021797 -0.048231 0.029797 0.003703 -0.096490 -0.076404 0.028698 0.047705 10.084081 13.602732 3.630791 -2.662508 7.737799 -2.340624 8.911713 0.000000 118 O 0.398564 7.336211 2.308261 -0.553654 39.787089 0.57793134E+03 0.14213143E+05 9.465306 7.551739 0.053967 2.067493 0.995503 28.143161 75.980671 0.673044 0.370040 -1.125100 0.025925 0.002378 0.005425 0.026593 0.010137 -0.061621 0.024998 -0.017873 -0.131092 -0.089078 0.035284 0.053794 11.384538 12.761947 4.163165 -3.889596 8.838043 -3.666568 12.553624 0.000001 119 O 0.223734 6.342842 6.135821 -0.566091 42.277595 0.60614919E+03 0.15105957E+05 9.897350 7.785439 -0.104489 2.009557 0.995386 28.649391 78.201378 0.655420 0.374989 -1.119876 0.012597 0.011896 0.017833 0.024864 -0.037989 0.057440 0.043633 -0.049126 -0.022862 -0.098120 0.040540 0.057580 11.854081 11.586573 -1.752127 4.773421 8.388834 -4.377834 15.586838 0.000000 120 O 2.534690 7.744655 2.844582 -0.555980 38.000053 0.55195936E+03 0.13387778E+05 9.103906 7.320326 0.189047 2.108672 0.997233 27.860567 74.127869 0.693617 0.364070 -1.132341 -0.019262 -0.000694 -0.016602 0.025438 -0.040351 0.049222 0.040759 -0.046311 0.007462 -0.090747 0.036602 0.054145 10.982360 10.263771 -1.436579 5.003902 7.104776 -3.288827 15.578534 0.000001 121 O 0.335154 4.778511 3.834201 -0.539788 35.401260 0.51668985E+03 0.12289929E+05 8.574143 7.016592 0.469973 2.213761 0.997208 27.034432 70.531011 0.720664 0.357317 -1.141098 0.025748 0.006567 -0.002943 0.026735 -0.052687 -0.005036 -0.004902 0.064342 0.085428 -0.076404 0.028699 0.047705 10.084080 13.602732 -4.114170 1.828979 10.640097 -0.679866 6.009411 0.000000 122 O 2.313484 9.047256 5.258727 -0.553654 39.787080 0.57793121E+03 0.14213139E+05 9.465304 7.551739 0.053968 2.067493 0.995503 28.143163 75.980678 0.673044 0.370040 -1.125100 -0.025925 -0.003528 -0.004758 0.026593 -0.058519 -0.021806 -0.019442 0.059789 0.101895 -0.089078 0.035285 0.053794 11.384534 12.761948 -5.443622 1.681610 14.798205 -0.256030 6.593448 0.000001 123 O 2.488314 5.231774 4.219933 -0.566091 42.277558 0.60614852E+03 0.15105936E+05 9.897345 7.785435 -0.104496 2.009555 0.995386 28.649373 78.201317 0.655420 0.374989 -1.119876 -0.012598 -0.009569 -0.019182 0.024864 0.068721 -0.004445 0.006592 0.015607 0.171337 -0.098119 0.040539 0.057580 11.854075 11.586567 5.013281 0.850001 17.585632 0.884770 6.390027 0.000000 124 O 0.177358 8.784615 4.637852 -0.555980 38.000050 0.55195935E+03 0.13387778E+05 9.103906 7.320327 0.189050 2.108673 0.997233 27.860572 74.127892 0.693617 0.364070 -1.132341 0.019262 0.014065 0.008848 0.025439 0.062764 -0.010577 0.012277 0.003463 0.156781 -0.090747 0.036603 0.054144 10.982358 10.263777 5.056606 1.238352 16.323755 1.986472 6.359541 0.000001 125 O 7.284654 0.954600 6.051777 -0.539789 35.401263 0.51668984E+03 0.12289929E+05 8.574144 7.016592 0.469973 2.213761 0.997208 27.034432 70.531009 0.720664 0.357317 -1.141098 0.025748 -0.005816 0.004238 0.026735 0.021797 -0.048231 0.029797 0.003703 -0.096490 -0.076404 0.028698 0.047705 10.084081 13.602732 3.630791 -2.662508 7.737799 -2.340624 8.911713 0.000000 126 O 9.262984 0.070910 10.464321 -0.553654 39.787092 0.57793138E+03 0.14213144E+05 9.465306 7.551740 0.053967 2.067493 0.995503 28.143162 75.980675 0.673044 0.370040 -1.125100 -0.025925 -0.002378 -0.005425 0.026593 0.010137 -0.061621 0.024998 -0.017873 -0.131092 -0.089078 0.035284 0.053794 11.384539 12.761947 4.163166 -3.889596 8.838044 -3.666569 12.553625 0.000001 127 O 9.437814 1.064279 6.636761 -0.566091 42.277595 0.60614920E+03 0.15105957E+05 9.897350 7.785439 -0.104489 2.009557 0.995386 28.649391 78.201379 0.655420 0.374989 -1.119876 -0.012597 -0.011896 -0.017833 0.024864 -0.037989 0.057440 0.043633 -0.049126 -0.022862 -0.098120 0.040540 0.057580 11.854082 11.586573 -1.752127 4.773421 8.388834 -4.377834 15.586838 0.000000 128 O 7.126858 -0.337534 9.928000 -0.555980 38.000053 0.55195936E+03 0.13387777E+05 9.103906 7.320326 0.189047 2.108672 0.997233 27.860567 74.127869 0.693617 0.364070 -1.132341 0.019262 0.000694 0.016602 0.025438 -0.040351 0.049222 0.040759 -0.046311 0.007463 -0.090747 0.036602 0.054145 10.982360 10.263771 -1.436579 5.003902 7.104776 -3.288827 15.578534 0.000001 129 O 9.326394 2.628610 8.938381 -0.539789 35.401263 0.51668989E+03 0.12289930E+05 8.574144 7.016592 0.469973 2.213761 0.997208 27.034433 70.531014 0.720664 0.357317 -1.141098 -0.025748 -0.006567 0.002943 0.026735 -0.052687 -0.005036 -0.004902 0.064342 0.085428 -0.076404 0.028699 0.047705 10.084080 13.602732 -4.114170 1.828980 10.640097 -0.679866 6.009411 0.000000 130 O 7.348064 -1.640135 7.513855 -0.553654 39.787083 0.57793126E+03 0.14213140E+05 9.465304 7.551739 0.053968 2.067493 0.995503 28.143164 75.980682 0.673044 0.370040 -1.125100 0.025925 0.003528 0.004758 0.026593 -0.058519 -0.021806 -0.019442 0.059789 0.101895 -0.089078 0.035285 0.053794 11.384535 12.761949 -5.443623 1.681610 14.798206 -0.256030 6.593449 0.000001 131 O 7.173234 2.175347 8.552649 -0.566091 42.277560 0.60614855E+03 0.15105937E+05 9.897345 7.785435 -0.104496 2.009555 0.995386 28.649374 78.201319 0.655420 0.374989 -1.119876 0.012598 0.009569 0.019182 0.024864 0.068721 -0.004445 0.006592 0.015607 0.171337 -0.098119 0.040539 0.057580 11.854075 11.586567 5.013281 0.850001 17.585632 0.884770 6.390027 0.000000 132 O 9.484190 -1.377494 8.134730 -0.555980 38.000050 0.55195935E+03 0.13387778E+05 9.103906 7.320327 0.189050 2.108673 0.997233 27.860572 74.127892 0.693617 0.364070 -1.132341 -0.019262 -0.014065 -0.008848 0.025439 0.062764 -0.010577 0.012277 0.003463 0.156781 -0.090747 0.036603 0.054144 10.982358 10.263777 5.056606 1.238352 16.323755 1.986472 6.359541 0.000000 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 0.000113 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= 186488 The rms potential error without charges in kcal/mol is= 4.10836 The rms potential error with partial charges in kcal/mol is= 0.74841 The RRMSE value at monopole order= 0.18217 The rms potential error with partial charges and cloud penetration in kcal/mol is= 0.75361 The RRMSE value at monopole order with cloud penetration is= 0.18343 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.89624 The RRMSE value at dipole order= 0.21815 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.88913 The RRMSE value at dipole order with cloud penetration= 0.21642 ****************************************************** 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.