46 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 9.157100 0.000000 0.000000 }, { 1.870633 10.288424 0.000000 }, { -1.870650 -0.752285 10.260881 }] Zn 6.867825 0.232968 0.250673 1.100085 Zn 2.289258 9.303171 10.010208 1.100085 P 9.362116 2.081136 0.567016 1.340532 P 4.373529 0.413327 2.117025 1.340530 P -0.205033 7.455003 9.693865 1.340531 P 4.783554 9.122812 8.143856 1.340530 H 0.097300 2.230560 2.539568 0.457008 H 5.498269 2.834692 9.876098 0.406145 H 2.481072 3.670805 0.885514 0.138058 H 4.481242 2.369673 2.410281 0.457006 H 8.237359 9.642393 3.549239 0.406145 H 2.097470 0.614736 3.725726 0.138058 H 9.059783 7.305579 7.721313 0.457008 H 3.658814 6.701447 0.384783 0.406145 H 6.676011 5.865334 9.375367 0.138058 H 4.675841 7.166466 7.850600 0.457005 H 0.919724 -0.106254 6.711642 0.406145 H 7.059613 8.921403 6.535155 0.138058 C 6.917803 3.966303 9.987121 0.341803 C 9.716190 3.819137 0.264218 -0.338424 C 1.859713 4.263801 0.529461 -0.179821 C 6.817823 9.670375 4.685939 0.341802 C 4.019453 -0.015743 3.828232 -0.338424 C 2.718829 0.216277 4.291100 -0.179821 C 2.239280 5.569836 0.273760 0.341804 C -0.559107 5.717002 9.996663 -0.338424 C 7.297370 5.272338 9.731420 -0.179820 C 2.339260 -0.134236 5.574942 0.341803 C 5.137630 9.551882 6.432649 -0.338424 C 6.438254 9.319862 5.969781 -0.179819 O 0.541528 1.751466 2.045096 -0.664286 O 7.873532 1.910635 0.276839 -0.778352 O -0.769108 0.512291 9.941973 -0.753142 O 5.624847 3.620501 9.679910 -0.519564 O 4.037015 1.911556 1.896313 -0.664283 O 5.862114 0.136393 1.925762 -0.778353 O 5.347639 9.877904 1.237873 -0.753141 O 8.110779 9.389272 4.318600 -0.519563 O 8.615555 7.784673 8.215785 -0.664286 O 1.283551 7.625504 9.984042 -0.778352 O 9.926191 9.023848 0.318908 -0.753142 O 3.532236 5.915638 0.580971 -0.519564 O 5.120068 7.624583 8.364568 -0.664283 O 3.294969 9.399746 8.335119 -0.778353 O 3.809444 -0.341765 9.023008 -0.753141 O 1.046304 0.146867 5.942281 -0.519563 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 6.867825 0.232968 0.250673 1.100085 80.260385 0.14631869E+04 0.43856724E+05 15.468973 12.729273 0.147052 1.955292 0.999111 41.634457 110.908547 0.492075 0.415278 -1.131364 -0.000001 0.013354 0.014370 0.019617 -0.021047 0.019564 -0.063266 -0.092151 0.073601 -0.063628 -0.034265 0.097893 18.374918 23.064990 1.021148 -0.948995 15.923082 1.456761 16.136683 -0.000009 2 Zn 2.289258 9.303171 10.010208 1.100085 80.260377 0.14631867E+04 0.43856718E+05 15.468972 12.729273 0.147053 1.955292 0.999111 41.634455 110.908538 0.492075 0.415278 -1.131364 0.000001 -0.013354 -0.014370 0.019617 -0.021047 0.019564 -0.063266 -0.092151 0.073601 -0.063628 -0.034265 0.097893 18.374917 23.064988 1.021147 -0.948995 15.923080 1.456761 16.136682 -0.000009 3 P 9.362116 2.081136 0.567016 1.340532 75.851104 0.13051395E+04 0.39541395E+05 14.186703 11.169881 0.377420 1.911865 0.999793 47.379820 144.275134 0.563949 0.358485 -1.128495 0.011267 -0.112402 0.006611 0.113159 -0.017142 0.046757 -0.045997 0.118786 0.217739 -0.107650 -0.004336 0.111986 17.062847 17.289587 1.561821 -0.011208 21.990295 -0.166989 11.908660 -0.000003 4 P 4.373529 0.413327 2.117025 1.340530 75.851141 0.13051404E+04 0.39541442E+05 14.186727 11.169900 0.377406 1.911863 0.999793 47.379853 144.275433 0.563947 0.358486 -1.128494 -0.011269 0.014812 -0.111616 0.113157 -0.047883 0.013690 -0.033232 -0.055283 -0.304465 -0.107648 -0.004336 0.111984 17.062874 17.289611 0.125382 -1.556822 11.986937 -0.900389 21.912075 -0.000003 5 P -0.205033 7.455003 9.693865 1.340531 75.851103 0.13051395E+04 0.39541395E+05 14.186703 11.169881 0.377420 1.911865 0.999793 47.379820 144.275135 0.563949 0.358485 -1.128495 -0.011267 0.112402 -0.006611 0.113159 -0.017142 0.046757 -0.045997 0.118786 0.217739 -0.107650 -0.004336 0.111986 17.062848 17.289587 1.561821 -0.011208 21.990295 -0.166989 11.908660 -0.000003 6 P 4.783554 9.122812 8.143856 1.340530 75.851138 0.13051403E+04 0.39541441E+05 14.186726 11.169900 0.377406 1.911863 0.999793 47.379852 144.275430 0.563947 0.358486 -1.128494 0.011269 -0.014812 0.111616 0.113157 -0.047883 0.013690 -0.033232 -0.055283 -0.304465 -0.107648 -0.004336 0.111984 17.062874 17.289610 0.125382 -1.556820 11.986937 -0.900389 21.912074 -0.000003 7 H 0.097300 2.230560 2.539568 0.457008 0.403624 0.23630633E+01 0.17243821E+02 0.947805 0.939381 -1.247541 2.513779 0.999923 1.808900 4.484927 0.599388 1.400361 -0.687462 -0.011115 0.011750 0.025715 0.030378 -0.009574 -0.007704 0.008970 0.000028 0.023314 -0.013518 -0.005061 0.018579 0.945545 0.913842 -0.066952 -0.083228 0.913344 0.073076 1.009448 -0.000002 8 H 5.498269 2.834692 9.876098 0.406145 0.423264 0.23715969E+01 0.17541378E+02 1.005435 0.955873 -1.220593 2.460301 0.999983 2.206598 5.739509 0.573182 1.444744 -0.673578 -0.012501 -0.019435 0.000687 0.023119 0.010610 0.004448 0.001224 0.014071 -0.034714 -0.012417 -0.006757 0.019175 1.032533 0.942164 0.132958 -0.004428 1.314245 -0.089925 0.841189 -0.000002 9 H 2.481072 3.670805 0.885514 0.138058 0.975434 0.67518876E+01 0.63798407E+02 1.643261 1.531019 -1.143396 2.352312 0.996387 3.439272 9.575652 0.497914 1.301868 -0.702956 0.026579 -0.019903 0.009247 0.034468 0.001521 0.005861 0.000235 0.006535 -0.018180 -0.008412 -0.000469 0.008882 1.707591 1.740669 -0.373916 0.234044 1.967171 -0.295458 1.414934 -0.000002 10 H 4.481242 2.369673 2.410281 0.457006 0.403627 0.23630814E+01 0.17243981E+02 0.947807 0.939384 -1.247536 2.513780 0.999923 1.808907 4.484943 0.599389 1.400357 -0.687463 0.011115 0.024787 0.013598 0.030379 0.006983 0.010112 0.009725 -0.010272 -0.007587 -0.013518 -0.005062 0.018579 0.945547 0.913844 0.078110 0.072859 0.998279 0.079304 0.924519 -0.000002 11 H 8.237359 9.642393 3.549239 0.406145 0.423265 0.23716071E+01 0.17541476E+02 1.005438 0.955876 -1.220592 2.460302 0.999983 2.206603 5.739529 0.573180 1.444746 -0.673578 0.012501 0.002106 -0.019333 0.023119 -0.003660 -0.010906 0.000458 0.024516 -0.003379 -0.012418 -0.006757 0.019175 1.032536 0.942167 0.014138 -0.132280 0.856836 -0.123461 1.298606 -0.000002 12 H 2.097470 0.614736 3.725726 0.138058 0.975435 0.67518931E+01 0.63798481E+02 1.643263 1.531020 -1.143397 2.352312 0.996387 3.439277 9.575672 0.497914 1.301869 -0.702956 -0.026579 0.010678 -0.019173 0.034468 -0.005733 -0.001945 -0.000192 0.012361 -0.000701 -0.008412 -0.000469 0.008881 1.707594 1.740672 -0.260760 0.355805 1.460979 -0.332572 1.921130 -0.000002 13 H 9.059783 7.305579 7.721313 0.457008 0.403624 0.23630633E+01 0.17243821E+02 0.947805 0.939381 -1.247541 2.513779 0.999923 1.808900 4.484927 0.599388 1.400361 -0.687462 0.011115 -0.011750 -0.025715 0.030378 -0.009574 -0.007704 0.008970 0.000028 0.023314 -0.013518 -0.005061 0.018579 0.945545 0.913842 -0.066952 -0.083228 0.913344 0.073076 1.009448 -0.000002 14 H 3.658814 6.701447 0.384783 0.406145 0.423264 0.23715979E+01 0.17541385E+02 1.005434 0.955873 -1.220593 2.460301 0.999983 2.206598 5.739507 0.573182 1.444743 -0.673578 0.012501 0.019435 -0.000687 0.023119 0.010610 0.004448 0.001224 0.014071 -0.034714 -0.012417 -0.006757 0.019175 1.032533 0.942164 0.132958 -0.004428 1.314245 -0.089925 0.841189 -0.000002 15 H 6.676011 5.865334 9.375367 0.138058 0.975434 0.67518922E+01 0.63798463E+02 1.643262 1.531019 -1.143397 2.352312 0.996387 3.439273 9.575656 0.497914 1.301869 -0.702956 -0.026579 0.019903 -0.009246 0.034468 0.001521 0.005861 0.000235 0.006535 -0.018181 -0.008412 -0.000469 0.008882 1.707592 1.740670 -0.373917 0.234045 1.967172 -0.295458 1.414934 -0.000002 16 H 4.675841 7.166466 7.850600 0.457005 0.403627 0.23630815E+01 0.17243981E+02 0.947807 0.939384 -1.247536 2.513781 0.999923 1.808907 4.484943 0.599388 1.400357 -0.687463 -0.011115 -0.024787 -0.013598 0.030379 0.006983 0.010112 0.009725 -0.010272 -0.007587 -0.013518 -0.005062 0.018579 0.945547 0.913844 0.078110 0.072859 0.998279 0.079304 0.924519 -0.000002 17 H 0.919724 -0.106254 6.711642 0.406145 0.423265 0.23716066E+01 0.17541472E+02 1.005438 0.955876 -1.220593 2.460302 0.999983 2.206603 5.739530 0.573180 1.444747 -0.673578 -0.012501 -0.002106 0.019333 0.023119 -0.003660 -0.010906 0.000458 0.024516 -0.003378 -0.012418 -0.006757 0.019175 1.032536 0.942167 0.014138 -0.132280 0.856836 -0.123461 1.298606 -0.000002 18 H 7.059613 8.921403 6.535155 0.138058 0.975435 0.67518995E+01 0.63798554E+02 1.643264 1.531020 -1.143398 2.352311 0.996387 3.439278 9.575675 0.497914 1.301869 -0.702956 0.026579 -0.010678 0.019173 0.034468 -0.005733 -0.001945 -0.000192 0.012361 -0.000701 -0.008412 -0.000469 0.008881 1.707594 1.740673 -0.260760 0.355805 1.460980 -0.332572 1.921131 -0.000002 19 C 6.917803 3.966303 9.987121 0.341803 29.822507 0.33417419E+03 0.73462349E+04 8.514415 6.231232 0.023388 2.032452 0.999421 24.233462 67.067470 0.639452 0.435719 -1.053654 -0.074109 -0.020597 -0.024328 0.080673 0.008510 0.023580 0.011903 0.077357 -0.113767 -0.046988 -0.017601 0.064589 10.215422 10.753035 2.168043 1.357006 14.878687 -1.758800 5.014543 -0.000001 20 C 9.716190 3.819137 0.264218 -0.338424 48.471741 0.63793062E+03 0.16337268E+05 11.264438 8.231081 -0.120713 1.910039 0.998949 32.552179 94.436498 0.600521 0.398264 -1.087283 0.079581 0.073853 -0.031678 0.113097 0.009900 -0.010447 0.042863 0.056893 0.062310 -0.063513 0.019439 0.044074 14.060212 13.229685 2.249316 1.777855 22.288092 -2.661829 6.662858 -0.000001 21 C 1.859713 4.263801 0.529461 -0.179821 37.974012 0.46756384E+03 0.11244502E+05 9.946128 7.326092 -0.216160 1.899006 0.998317 30.663052 90.471895 0.591659 0.430462 -1.050692 -0.041071 -0.030195 -0.026575 0.057487 -0.032254 0.015202 0.030357 0.081108 0.050782 -0.072921 0.028441 0.044481 11.967597 11.629164 3.065921 1.270508 18.417033 -2.121383 5.856595 -0.000002 22 C 6.817823 9.670375 4.685939 0.341802 29.822564 0.33417514E+03 0.73462606E+04 8.514428 6.231243 0.023406 2.032457 0.999421 24.233480 67.067531 0.639451 0.435719 -1.053654 0.074107 -0.022758 -0.022321 0.080672 -0.022891 -0.010207 0.010447 0.097207 -0.054236 -0.046989 -0.017600 0.064589 10.215436 10.753044 -1.194843 -2.261472 5.323806 -2.459331 14.569459 -0.000001 23 C 4.019453 -0.015743 3.828232 -0.338424 48.471899 0.63793328E+03 0.16337354E+05 11.264468 8.231104 -0.120711 1.910039 0.998949 32.552218 94.436677 0.600520 0.398265 -1.087283 -0.079582 -0.036993 0.071338 0.113097 0.011147 -0.009104 0.046750 0.003865 -0.096778 -0.063510 0.019436 0.044074 14.060251 13.229713 -1.608627 -2.373305 7.134636 -3.772827 21.816403 -0.000001 24 C 2.718829 0.216277 4.291100 -0.179821 37.973655 0.46755908E+03 0.11244347E+05 9.946017 7.326017 -0.216179 1.899000 0.998317 30.662931 90.471060 0.591667 0.430458 -1.050696 0.041071 -0.024295 -0.032056 0.057486 -0.017518 0.031058 0.034841 0.019945 -0.132706 -0.072920 0.028439 0.044481 11.967457 11.629039 -1.042920 -3.150565 6.233086 -3.014618 18.040245 -0.000002 25 C 2.239280 5.569836 0.273760 0.341804 29.822486 0.33417392E+03 0.73462274E+04 8.514411 6.231229 0.023389 2.032452 0.999421 24.233451 67.067427 0.639452 0.435719 -1.053654 0.074109 0.020597 0.024328 0.080673 0.008510 0.023580 0.011903 0.077357 -0.113767 -0.046988 -0.017601 0.064589 10.215416 10.753029 2.168042 1.357005 14.878678 -1.758799 5.014541 -0.000001 26 C -0.559107 5.717002 9.996663 -0.338424 48.471751 0.63793078E+03 0.16337273E+05 11.264439 8.231082 -0.120713 1.910039 0.998949 32.552182 94.436506 0.600521 0.398264 -1.087283 -0.079581 -0.073853 0.031678 0.113097 0.009900 -0.010447 0.042862 0.056893 0.062310 -0.063513 0.019439 0.044074 14.060214 13.229686 2.249317 1.777855 22.288097 -2.661830 6.662859 -0.000001 27 C 7.297370 5.272338 9.731420 -0.179820 37.973977 0.46756331E+03 0.11244486E+05 9.946121 7.326087 -0.216159 1.899007 0.998317 30.663036 90.471826 0.591660 0.430462 -1.050692 0.041071 0.030195 0.026575 0.057487 -0.032254 0.015202 0.030357 0.081108 0.050782 -0.072921 0.028441 0.044481 11.967588 11.629155 3.065917 1.270507 18.417019 -2.121382 5.856591 -0.000002 28 C 2.339260 -0.134236 5.574942 0.341803 29.822547 0.33417490E+03 0.73462541E+04 8.514425 6.231241 0.023407 2.032458 0.999421 24.233471 67.067503 0.639451 0.435719 -1.053654 -0.074107 0.022758 0.022321 0.080672 -0.022892 -0.010207 0.010447 0.097207 -0.054236 -0.046989 -0.017600 0.064589 10.215433 10.753042 -1.194842 -2.261471 5.323804 -2.459330 14.569454 -0.000001 29 C 5.137630 9.551882 6.432649 -0.338424 48.471913 0.63793351E+03 0.16337361E+05 11.264470 8.231105 -0.120711 1.910039 0.998949 32.552223 94.436694 0.600520 0.398265 -1.087283 0.079582 0.036993 -0.071338 0.113097 0.011147 -0.009105 0.046750 0.003865 -0.096778 -0.063510 0.019436 0.044074 14.060253 13.229715 -1.608628 -2.373305 7.134638 -3.772828 21.816408 -0.000001 30 C 6.438254 9.319862 5.969781 -0.179819 37.973619 0.46755857E+03 0.11244331E+05 9.946009 7.326012 -0.216179 1.899000 0.998317 30.662916 90.470993 0.591668 0.430458 -1.050696 -0.041071 0.024294 0.032056 0.057486 -0.017518 0.031058 0.034841 0.019945 -0.132705 -0.072920 0.028439 0.044481 11.967446 11.629029 -1.042920 -3.150560 6.233082 -3.014616 18.040228 -0.000002 31 O 0.541528 1.751466 2.045096 -0.664286 23.059111 0.38212128E+03 0.84452217E+04 6.340416 5.979053 0.456190 2.252721 0.996794 25.558252 64.685624 0.789953 0.350829 -1.144103 0.060762 -0.075645 0.013286 0.097932 -0.021086 -0.024797 0.024298 0.001852 0.230965 -0.059602 -0.028782 0.088383 6.562039 5.601505 -0.725035 0.624890 5.502520 -0.723242 8.582091 -0.000003 32 O 7.873532 1.910635 0.276839 -0.778352 43.540772 0.67609137E+03 0.17111462E+05 9.717249 7.902675 0.292348 2.115869 0.997672 29.772374 78.789453 0.698635 0.346397 -1.155911 -0.074426 0.024984 -0.053165 0.094815 -0.012944 0.020331 -0.013814 0.054776 -0.030303 -0.031329 -0.013699 0.045028 11.556040 16.142311 5.427174 1.134366 12.388296 0.117791 6.137514 -0.000003 33 O -0.769108 0.512291 9.941973 -0.753142 39.151165 0.61898841E+03 0.15365864E+05 9.056555 7.601466 0.326364 2.137313 0.996779 29.287859 77.441126 0.704836 0.350061 -1.149764 0.026024 -0.001069 -0.079469 0.083628 -0.003547 -0.014939 0.007743 0.021034 0.090500 -0.026779 -0.010084 0.036863 10.325516 11.064875 -4.884472 -2.324610 12.662261 2.597216 7.249411 -0.000005 34 O 5.624847 3.620501 9.679910 -0.519564 22.198255 0.30724689E+03 0.64419963E+04 6.143803 5.262764 0.433942 2.226190 0.999243 24.826606 61.570669 0.864175 0.338043 -1.152642 0.091723 0.030521 0.019150 0.098546 0.117943 0.019339 0.002092 0.026643 -0.325832 -0.112172 -0.061714 0.173886 6.643788 8.554545 2.096269 0.813230 7.419033 -0.215296 3.957786 -0.000008 35 O 4.037015 1.911556 1.896313 -0.664283 23.059006 0.38211903E+03 0.84451588E+04 6.340395 5.979034 0.456171 2.252715 0.996794 25.558184 64.685385 0.789955 0.350828 -1.144103 -0.060754 0.018781 -0.074469 0.097925 0.023183 0.022835 0.032529 -0.110386 -0.105768 -0.059595 -0.028784 0.088379 6.562016 5.601487 -0.676227 0.677404 8.671075 -0.490927 5.413486 -0.000003 36 O 5.862114 0.136393 1.925762 -0.778353 43.540881 0.67609369E+03 0.17111534E+05 9.717259 7.902684 0.292363 2.115873 0.997672 29.772421 78.789579 0.698635 0.346397 -1.155911 0.074427 -0.054852 0.021029 0.094817 -0.021218 0.011423 -0.012773 0.040590 -0.072861 -0.031328 -0.013696 0.045024 11.556052 16.142343 -0.734486 -5.495594 6.153758 -0.339306 12.372056 -0.000003 37 O 5.347639 9.877904 1.237873 -0.753141 39.151216 0.61898890E+03 0.15365882E+05 9.056571 7.601476 0.326329 2.137304 0.996779 29.287831 77.441116 0.704835 0.350061 -1.149763 -0.026024 -0.079177 -0.006877 0.083627 0.014640 0.004634 0.011728 -0.033307 -0.072521 -0.026780 -0.010085 0.036865 10.325537 11.064888 1.961247 5.041383 6.899570 2.174732 13.012152 -0.000005 38 O 8.110779 9.389272 4.318600 -0.519563 22.198141 0.30724492E+03 0.64419430E+04 6.143769 5.262737 0.433922 2.226183 0.999243 24.826586 61.570508 0.864180 0.338041 -1.152643 -0.091724 0.016866 0.031838 0.098546 -0.010662 -0.119040 -0.008839 0.175744 0.121469 -0.112171 -0.061713 0.173884 6.643749 8.554488 -0.657766 -2.150104 4.007672 -0.465402 7.369087 -0.000008 39 O 8.615555 7.784673 8.215785 -0.664286 23.059111 0.38212127E+03 0.84452216E+04 6.340416 5.979053 0.456190 2.252721 0.996794 25.558252 64.685624 0.789953 0.350829 -1.144103 -0.060762 0.075645 -0.013286 0.097932 -0.021086 -0.024797 0.024299 0.001852 0.230965 -0.059602 -0.028782 0.088383 6.562039 5.601505 -0.725035 0.624890 5.502520 -0.723242 8.582091 -0.000003 40 O 1.283551 7.625504 9.984042 -0.778352 43.540765 0.67609124E+03 0.17111458E+05 9.717248 7.902675 0.292348 2.115869 0.997672 29.772371 78.789444 0.698635 0.346397 -1.155911 0.074426 -0.024984 0.053165 0.094815 -0.012944 0.020331 -0.013814 0.054776 -0.030303 -0.031329 -0.013699 0.045028 11.556039 16.142309 5.427173 1.134366 12.388294 0.117791 6.137514 -0.000003 41 O 9.926191 9.023848 0.318908 -0.753142 39.151163 0.61898837E+03 0.15365862E+05 9.056554 7.601465 0.326364 2.137313 0.996779 29.287859 77.441124 0.704836 0.350061 -1.149764 -0.026024 0.001069 0.079469 0.083628 -0.003547 -0.014939 0.007743 0.021034 0.090500 -0.026779 -0.010084 0.036863 10.325515 11.064874 -4.884472 -2.324610 12.662260 2.597216 7.249411 -0.000005 42 O 3.532236 5.915638 0.580971 -0.519564 22.198247 0.30724673E+03 0.64419920E+04 6.143801 5.262763 0.433942 2.226190 0.999243 24.826605 61.570657 0.864175 0.338043 -1.152642 -0.091723 -0.030521 -0.019150 0.098546 0.117943 0.019339 0.002092 0.026643 -0.325831 -0.112171 -0.061714 0.173886 6.643786 8.554542 2.096268 0.813229 7.419030 -0.215296 3.957785 -0.000008 43 O 5.120068 7.624583 8.364568 -0.664283 23.059006 0.38211902E+03 0.84451588E+04 6.340395 5.979034 0.456171 2.252715 0.996794 25.558185 64.685386 0.789955 0.350828 -1.144103 0.060754 -0.018781 0.074469 0.097925 0.023183 0.022835 0.032529 -0.110386 -0.105768 -0.059595 -0.028784 0.088379 6.562015 5.601486 -0.676227 0.677404 8.671074 -0.490927 5.413485 -0.000003 44 O 3.294969 9.399746 8.335119 -0.778353 43.540869 0.67609350E+03 0.17111528E+05 9.717257 7.902683 0.292363 2.115873 0.997672 29.772417 78.789565 0.698635 0.346397 -1.155911 -0.074427 0.054852 -0.021029 0.094817 -0.021218 0.011423 -0.012773 0.040590 -0.072862 -0.031328 -0.013696 0.045024 11.556050 16.142340 -0.734486 -5.495593 6.153757 -0.339306 12.372054 -0.000003 45 O 3.809444 -0.341765 9.023008 -0.753141 39.151218 0.61898895E+03 0.15365883E+05 9.056572 7.601476 0.326328 2.137304 0.996779 29.287831 77.441118 0.704835 0.350061 -1.149763 0.026024 0.079177 0.006877 0.083627 0.014640 0.004634 0.011728 -0.033307 -0.072521 -0.026780 -0.010085 0.036865 10.325537 11.064889 1.961247 5.041383 6.899570 2.174733 13.012153 -0.000005 46 O 1.046304 0.146867 5.942281 -0.519563 22.198155 0.30724515E+03 0.64419493E+04 6.143773 5.262740 0.433922 2.226183 0.999243 24.826591 61.570530 0.864179 0.338042 -1.152643 0.091723 -0.016866 -0.031838 0.098546 -0.010661 -0.119040 -0.008839 0.175744 0.121469 -0.112172 -0.061713 0.173884 6.643753 8.554494 -0.657766 -2.150106 4.007674 -0.465402 7.369091 -0.000008 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is -0.000149 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= 58012 The rms potential error without charges in kcal/mol is= 6.06492 The rms potential error with partial charges in kcal/mol is= 1.44263 The RRMSE value at monopole order= 0.23786 The rms potential error with partial charges and cloud penetration in kcal/mol is= 1.42057 The RRMSE value at monopole order with cloud penetration is= 0.23423 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.46978 The RRMSE value at dipole order= 0.07746 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.45140 The RRMSE value at dipole order with cloud penetration= 0.07443 ****************************************************** 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.