180 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 12.122900 0.000000 0.000000 }, { 0.000000 12.609900 0.000000 }, { 0.000000 -2.088809 14.128324 }] Cd 11.561125 5.617060 1.688900 0.859411 Cd 5.499675 5.948436 5.375262 0.859411 Cd 0.561775 4.904031 12.439424 0.859411 Cd 6.623225 4.572655 8.753062 0.859411 H 8.447237 6.224603 2.010461 0.106995 H 6.874897 7.886904 2.127726 0.131672 H 7.550142 10.102278 2.154569 0.113071 H 11.331275 8.835796 1.893195 0.090650 H 9.521326 0.472237 2.076864 0.177725 H 8.521186 -0.436004 2.872288 0.176976 H 8.486030 12.192438 1.305457 0.177411 H 1.215927 10.714736 1.270136 0.181680 H 2.493681 11.486475 1.747674 0.175372 H 1.986943 11.648854 0.274089 0.183751 H 3.391987 0.990196 1.507492 0.114324 H 4.150881 3.175461 1.473584 0.131965 H 2.640368 4.898415 1.496190 0.096662 H 11.779822 2.393740 1.575308 0.093910 H 10.157778 2.221864 4.392496 0.124098 H 8.752734 2.475998 3.748244 0.123217 H 8.826683 2.695278 6.145821 0.137043 H 9.660739 4.004836 5.936722 0.142296 H 2.385787 5.340893 5.053701 0.106995 H 0.813447 3.678591 4.936436 0.131672 H 1.488692 1.463218 4.909593 0.113071 H 5.269825 2.729699 5.170967 0.090650 H 3.459876 11.093259 4.987298 0.177725 H 2.459736 -0.608401 4.191874 0.176976 H 2.424580 -0.626942 5.758705 0.177411 H 7.277377 0.850760 5.794026 0.181680 H 8.555131 0.079020 5.316488 0.175372 H 8.048393 -0.083359 6.790073 0.183751 H 9.453437 10.575299 5.556670 0.114324 H 10.212331 8.390034 5.590578 0.131965 H 8.701818 6.667081 5.567972 0.096662 H 5.718372 9.171756 5.488854 0.093910 H 4.096328 9.343632 2.671666 0.124099 H 2.691284 9.089498 3.315918 0.123217 H 2.765233 8.870218 0.918341 0.137043 H 3.599289 7.560660 1.127440 0.142296 H 3.675663 4.296488 12.117863 0.106995 H 5.248003 2.634187 12.000598 0.131673 H 4.572758 0.418813 11.973755 0.113070 H 0.791625 1.685295 12.235129 0.090650 H 2.601574 10.048854 12.051460 0.177725 H 3.601714 -1.652805 11.256036 0.176976 H 3.636870 -1.671347 12.822867 0.177410 H 10.906973 -0.193645 12.858188 0.181680 H 9.629219 -0.965384 12.380650 0.175372 H 10.135957 -1.127763 13.854235 0.183751 H 8.730913 9.530895 12.620832 0.114324 H 7.972019 7.345630 12.654740 0.131965 H 9.482532 5.622676 12.632134 0.096662 H 0.343078 8.127351 12.553016 0.093910 H 1.965122 8.299227 9.735828 0.124098 H 3.370166 8.045093 10.380080 0.123217 H 3.296217 7.825813 7.982503 0.137042 H 2.462161 6.516255 8.191602 0.142296 H 9.737113 5.180198 9.074623 0.106995 H 11.309453 6.842500 9.191888 0.131672 H 10.634208 9.057873 9.218731 0.113070 H 6.853075 7.791392 8.957357 0.090650 H 8.663024 -0.572168 9.141026 0.177725 H 9.663164 -1.480408 9.936450 0.176976 H 9.698320 11.148033 8.369619 0.177410 H 4.845523 9.670331 8.334298 0.181680 H 3.567769 10.442071 8.811836 0.175372 H 4.074507 10.604450 7.338251 0.183751 H 2.669463 -0.054208 8.571654 0.114324 H 1.910569 2.131057 8.537746 0.131965 H 3.421082 3.854010 8.560352 0.096662 H 6.404528 1.349335 8.639470 0.093910 H 8.026572 1.177459 11.456658 0.124099 H 9.431616 1.431593 10.812406 0.123217 H 9.357667 1.650873 13.209983 0.137042 H 8.523611 2.960431 13.000884 0.142296 C 8.725942 7.111852 2.005233 0.096503 C 7.778659 8.102663 2.085058 -0.109013 C 8.180412 9.420601 2.100740 -0.101502 C 9.534782 9.721665 2.034620 -0.031323 C 10.421209 8.650160 1.941938 0.044488 C 10.046853 11.121308 2.041825 0.281062 C 9.054594 12.243579 2.076864 -0.560905 C 0.862908 0.074642 1.608651 0.283735 C 1.716603 11.529975 1.188192 -0.563045 C 1.422137 1.451879 1.568668 -0.021515 C 2.788025 1.697373 1.521903 -0.093667 C 3.239118 2.994321 1.497885 -0.120165 C 2.325293 4.022986 1.511024 0.091316 C 0.573777 2.548600 1.564147 0.049258 C 10.093769 3.949086 3.308147 0.644183 C 9.489321 2.902574 4.214903 -0.319212 C 8.978583 3.439512 5.542824 -0.321482 C 7.703376 4.232094 5.412843 0.648969 C 2.664492 4.453644 5.058929 0.096503 C 1.717209 3.462833 4.979104 -0.109013 C 2.118962 2.144895 4.963422 -0.101502 C 3.473332 1.843830 5.029542 -0.031323 C 4.359759 2.915336 5.122224 0.044488 C 3.985403 0.444188 5.022337 0.281062 C 2.993144 -0.678083 4.987298 -0.560905 C 6.924358 11.490854 5.455511 0.283735 C 7.778053 0.035520 5.875970 -0.563045 C 7.483587 10.113616 5.495494 -0.021515 C 8.849475 9.868123 5.542259 -0.093667 C 9.300568 8.571174 5.566277 -0.120165 C 8.386743 7.542510 5.553138 0.091316 C 6.635227 9.016895 5.500015 0.049258 C 4.032319 7.616410 3.756015 0.644183 C 3.427871 8.662922 2.849259 -0.319212 C 2.917133 8.125983 1.521338 -0.321482 C 1.641926 7.333401 1.651319 0.648969 C 3.396958 3.409239 12.123091 0.096503 C 4.344241 2.418428 12.043266 -0.109013 C 3.942488 1.100490 12.027584 -0.101502 C 2.588118 0.799426 12.093704 -0.031323 C 1.701691 1.870931 12.186386 0.044488 C 2.076047 -0.600217 12.086499 0.281062 C 3.068306 -1.722488 12.051460 -0.560904 C 11.259992 10.446449 12.519673 0.283735 C 10.406297 -1.008884 12.940132 -0.563045 C 10.700763 9.069212 12.559656 -0.021515 C 9.334875 8.823718 12.606421 -0.093667 C 8.883782 7.526770 12.630439 -0.120165 C 9.797607 6.498105 12.617300 0.091316 C 11.549123 7.972491 12.564177 0.049258 C 2.029131 6.572005 10.820177 0.644183 C 2.633579 7.618517 9.913421 -0.319212 C 3.144317 7.081579 8.585500 -0.321482 C 4.419524 6.288997 8.715481 0.648969 C 9.458408 6.067447 9.069395 0.096503 C 10.405691 7.058258 9.149220 -0.109013 C 10.003938 8.376196 9.164902 -0.101502 C 8.649568 8.677261 9.098782 -0.031323 C 7.763141 7.605755 9.006100 0.044488 C 8.137497 10.076903 9.105987 0.281062 C 9.129756 11.199174 9.141026 -0.560905 C 5.198542 -0.969763 8.672813 0.283735 C 4.344847 10.485571 8.252354 -0.563045 C 4.639313 0.407475 8.632830 -0.021515 C 3.273425 0.652968 8.586065 -0.093667 C 2.822332 1.949917 8.562047 -0.120165 C 3.736157 2.978581 8.575186 0.091316 C 5.487673 1.504196 8.628309 0.049258 C 8.090581 2.904681 10.372309 0.644183 C 8.695029 1.858169 11.279065 -0.319212 C 9.205767 2.395108 12.606986 -0.321482 C 10.480974 3.187690 12.477005 0.648969 N 10.038367 7.374501 1.920039 -0.204645 N 11.304119 11.251978 1.984464 -0.229965 N 11.767457 -0.028359 1.980367 -0.237587 N 0.997957 3.818188 1.543519 -0.202314 N 3.976917 4.190994 5.144123 -0.204645 N 5.242669 0.313517 5.079698 -0.229965 N 5.706007 11.593854 5.083795 -0.237587 N 7.059407 7.747307 5.520643 -0.202314 N 2.084533 3.146590 12.208285 -0.204645 N 0.818781 -0.730887 12.143860 -0.229965 N 0.355443 10.549450 12.147957 -0.237587 N 11.124943 6.702903 12.584805 -0.202314 N 8.145983 6.330097 8.984201 -0.204645 N 6.880231 10.207574 9.048626 -0.229964 N 6.416893 -1.072763 9.044529 -0.237587 N 5.063493 2.773784 8.607681 -0.202314 O 10.866968 4.808099 3.800095 -0.598241 O 9.878224 3.896954 2.070930 -0.606263 O 7.298471 4.616885 4.301933 -0.550951 O 7.068136 4.536338 6.463002 -0.605949 O 4.805518 6.757397 3.264067 -0.598241 O 3.816774 7.668541 4.993232 -0.606263 O 1.237021 6.948611 2.762229 -0.550951 O 1.006686 7.029158 0.601160 -0.605949 O 1.255932 5.712992 10.328229 -0.598241 O 2.244676 6.624137 12.057394 -0.606263 O 4.824429 5.904206 9.826391 -0.550951 O 5.054764 5.984753 7.665322 -0.605949 O 7.317382 3.763694 10.864257 -0.598241 O 8.306126 2.852550 9.135092 -0.606263 O 10.885879 3.572480 11.366095 -0.550951 O 11.116214 3.491933 13.527164 -0.605949 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 Cd 11.561125 5.617060 1.688900 0.859411 172.643036 0.46148932E+04 0.17819590E+06 24.496828 21.954521 1.050114 2.017497 0.998517 80.146759 216.934795 0.404998 0.391668 -1.187608 -0.001298 -0.001569 -0.034712 0.034771 0.116087 0.014918 -0.014342 0.028243 0.286035 -0.166242 0.069173 0.097070 27.109026 25.484447 -4.402838 -3.821246 30.787514 -4.416740 25.055117 0.000009 2 Cd 5.499675 5.948436 5.375262 0.859411 172.643039 0.46148931E+04 0.17819590E+06 24.496828 21.954521 1.050114 2.017497 0.998517 80.146758 216.934791 0.404998 0.391668 -1.187608 -0.001298 0.001569 0.034712 0.034771 -0.116087 -0.014918 -0.014342 0.028243 0.286035 -0.166242 0.069173 0.097070 27.109027 25.484446 4.402838 3.821245 30.787515 -4.416744 25.055118 0.000009 3 Cd 0.561775 4.904031 12.439424 0.859411 172.643034 0.46148931E+04 0.17819590E+06 24.496828 21.954521 1.050114 2.017497 0.998517 80.146758 216.934792 0.404998 0.391668 -1.187608 0.001298 0.001569 0.034712 0.034772 0.116087 0.014918 -0.014342 0.028243 0.286035 -0.166242 0.069173 0.097070 27.109026 25.484447 -4.402839 -3.821246 30.787514 -4.416740 25.055117 0.000009 4 Cd 6.623225 4.572655 8.753062 0.859411 172.643042 0.46148932E+04 0.17819590E+06 24.496828 21.954521 1.050114 2.017497 0.998517 80.146760 216.934797 0.404998 0.391668 -1.187608 0.001298 -0.001569 -0.034712 0.034771 -0.116087 -0.014918 -0.014342 0.028243 0.286035 -0.166242 0.069173 0.097070 27.109027 25.484447 4.402838 3.821245 30.787516 -4.416744 25.055118 0.000009 5 H 8.447237 6.224603 2.010461 0.106995 1.132198 0.82288466E+01 0.81578853E+02 1.818455 1.696276 -1.013117 2.405114 0.997911 3.529782 10.019291 0.471175 1.311250 -0.702705 -0.020277 -0.044830 0.002632 0.049272 0.009059 0.000932 0.002617 0.005391 -0.047324 -0.016098 -0.001402 0.017500 1.867101 1.557241 0.235221 -0.063243 2.558381 -0.056553 1.485679 0.000001 6 H 6.874897 7.886904 2.127726 0.131672 0.970204 0.66707509E+01 0.62620132E+02 1.622362 1.511997 -0.914941 2.455137 0.999136 3.312730 9.087794 0.507702 1.285163 -0.707723 -0.035854 -0.008953 0.002203 0.037021 -0.004994 0.002955 0.001535 -0.004570 -0.045455 -0.015771 0.002700 0.013071 1.681898 2.340157 0.270151 -0.135139 1.380446 -0.022756 1.325091 0.000001 7 H 7.550142 10.102278 2.154569 0.113071 1.076106 0.81254427E+01 0.79696883E+02 1.706201 1.647878 -0.846805 2.480256 0.999181 3.400256 9.366834 0.498284 1.253241 -0.716073 -0.029008 0.024272 0.001613 0.037858 -0.004506 0.001600 -0.001060 0.008448 -0.048408 -0.016259 0.001898 0.014361 1.708444 1.835179 -0.294329 -0.113136 1.886272 0.057496 1.403882 0.000001 8 H 11.331275 8.835796 1.893195 0.090650 1.183938 0.90964029E+01 0.93452979E+02 1.920132 1.816057 -1.510257 2.149303 0.992187 4.109540 12.292990 0.438493 1.359629 -0.689028 0.043051 0.003507 -0.002156 0.043248 -0.001885 -0.002572 -0.001178 0.028711 -0.011565 -0.012759 -0.003950 0.016709 1.951687 2.594889 0.147194 -0.120341 1.785560 -0.025488 1.474612 0.000001 9 H 9.521326 0.472237 2.076864 0.177725 0.972364 0.70453316E+01 0.67652542E+02 1.676272 1.588646 -1.408601 2.227689 0.996177 3.530123 10.086990 0.474831 1.343335 -0.693657 0.004875 0.013242 0.001456 0.014186 -0.004721 -0.000247 -0.000638 -0.019034 0.000208 -0.010672 0.000053 0.010619 1.710570 1.611216 0.388979 -0.088465 2.104236 0.029327 1.416256 0.000001 10 H 8.521186 -0.436004 2.872288 0.176976 0.866637 0.59878316E+01 0.55110762E+02 1.559620 1.471996 -0.825751 2.514652 0.999242 3.207109 8.920762 0.490416 1.356984 -0.693115 -0.005809 0.001479 0.013737 0.014988 -0.004391 -0.003649 -0.001827 0.001752 0.006455 -0.007099 0.002007 0.005092 1.606652 1.541281 0.051928 -0.515179 1.321617 -0.023910 1.957057 0.000000 11 H 8.486030 12.192438 1.305457 0.177411 0.921599 0.68388696E+01 0.63930335E+02 1.520635 1.493609 -0.835139 2.504619 0.999629 3.040532 8.045491 0.535627 1.223266 -0.724005 -0.006295 0.001468 -0.010888 0.012662 -0.003062 0.005897 0.001237 0.000846 0.003052 -0.007050 0.000466 0.006585 1.513108 1.459973 0.043240 0.262821 1.293705 0.032664 1.785646 0.000000 12 H 1.215927 10.714736 1.270136 0.181680 0.857987 0.61048544E+01 0.56963925E+02 1.592874 1.519676 -1.148232 2.355654 0.998204 3.440978 9.920775 0.462726 1.418593 -0.679404 -0.005679 -0.014740 -0.000787 0.015816 -0.001204 0.006509 0.002043 -0.027440 0.001113 -0.016543 0.002697 0.013846 1.628104 1.592234 0.302502 -0.015091 1.997523 -0.059982 1.294556 0.000001 13 H 2.493681 11.486475 1.747674 0.175372 0.905470 0.64799451E+01 0.60517677E+02 1.576767 1.510019 -0.802192 2.522349 0.999536 3.176438 8.752095 0.497016 1.319547 -0.701575 0.008794 -0.004838 0.009099 0.013548 -0.001726 0.004698 0.001692 0.005172 -0.004968 -0.005816 -0.000452 0.006268 1.605144 1.755094 -0.064648 0.454750 1.422374 -0.043514 1.637964 0.000001 14 H 1.986943 11.648854 0.274089 0.183751 0.848790 0.61320195E+01 0.57091452E+02 1.569329 1.514673 -0.956971 2.456977 0.998233 3.309316 9.428067 0.468892 1.403025 -0.683542 0.000575 -0.001324 -0.015980 0.016045 -0.001466 -0.004248 -0.001400 -0.003515 0.007799 -0.005932 0.000986 0.004946 1.589189 1.298083 0.042944 -0.184377 1.353346 -0.147470 2.116137 0.000001 15 H 3.391987 0.990196 1.507492 0.114324 1.024145 0.75808319E+01 0.72732555E+02 1.623433 1.570498 -0.743364 2.527044 0.999863 3.250213 8.719796 0.523245 1.220082 -0.724300 0.027642 -0.025281 0.000087 0.037459 -0.005752 -0.000403 0.000082 0.009610 -0.046641 -0.015553 0.000279 0.015274 1.624220 1.641331 -0.289927 0.039558 1.851832 -0.005432 1.379497 0.000000 16 H 4.150881 3.175461 1.473584 0.131965 0.950210 0.67537367E+01 0.62554177E+02 1.511958 1.457452 -0.714967 2.554634 0.999865 3.002244 7.751508 0.560684 1.179440 -0.735111 0.040888 0.008826 0.002020 0.041879 0.001372 0.000306 0.000834 0.007221 -0.062729 -0.020937 0.006614 0.014323 1.522389 1.961862 0.182517 0.017318 1.308888 -0.003187 1.296417 -0.000001 17 H 2.640368 4.898415 1.496190 0.096662 1.038399 0.74559031E+01 0.72672206E+02 1.757407 1.643323 -1.065772 2.373284 0.996400 3.687924 10.643709 0.462659 1.358241 -0.691212 0.020727 0.042027 0.000057 0.046860 0.006652 -0.000582 -0.001797 -0.000738 -0.050302 -0.016894 0.001757 0.015137 1.814065 1.476396 0.279647 0.023932 2.551404 0.003806 1.414395 0.000001 18 H 11.779822 2.393740 1.575308 0.093910 1.043847 0.78534568E+01 0.78171275E+02 1.797163 1.711777 -1.471724 2.165288 0.993501 4.094475 12.258278 0.439800 1.399152 -0.680630 -0.041466 -0.003029 -0.002408 0.041646 -0.000757 0.004738 0.004072 0.016873 -0.000690 -0.010379 -0.000292 0.010670 1.820220 2.340407 0.114965 -0.048775 1.654928 0.048126 1.465325 0.000001 19 H 10.157778 2.221864 4.392496 0.124098 1.041561 0.79001423E+01 0.76767028E+02 1.661147 1.612856 -0.640052 2.564818 0.999768 3.350266 9.117211 0.510480 1.234775 -0.720394 0.016169 -0.012377 0.011003 0.023145 -0.006335 0.003343 -0.002311 0.006001 0.002054 -0.007356 -0.001364 0.008720 1.680854 1.828163 -0.355392 -0.029412 1.784227 -0.031100 1.430173 0.000003 20 H 8.752734 2.475998 3.748244 0.123217 1.161069 0.94139758E+01 0.96435624E+02 1.843482 1.805631 -1.047527 2.376428 0.996066 3.691549 10.620878 0.460390 1.298722 -0.705015 -0.025297 -0.003508 -0.011832 0.028147 0.009419 0.003720 0.005626 0.013063 0.008761 -0.013627 0.000181 0.013446 1.851426 1.968266 0.285255 0.109912 1.855494 0.194694 1.730520 0.000002 21 H 8.826683 2.695278 6.145821 0.137043 1.017179 0.74990324E+01 0.72652110E+02 1.698653 1.618944 -0.809494 2.498063 0.998674 3.437659 9.652524 0.482363 1.310658 -0.702642 -0.003037 -0.021079 0.015431 0.026300 -0.001435 -0.005558 -0.006053 -0.005628 -0.002902 -0.009444 0.001357 0.008087 1.742430 1.437935 0.189230 -0.181731 2.001451 -0.386859 1.787902 0.000001 22 H 9.660739 4.004836 5.936722 0.142296 1.062785 0.83217898E+01 0.82394938E+02 1.721609 1.685357 -0.916232 2.445303 0.998445 3.438877 9.625708 0.483308 1.279966 -0.709854 0.021469 0.011629 0.005750 0.025084 -0.001118 0.005175 0.008447 0.002106 -0.001793 -0.010804 0.001768 0.009036 1.728755 1.813237 0.273895 0.118688 1.737035 0.195129 1.635993 0.000001 23 H 2.385787 5.340893 5.053701 0.106995 1.132197 0.82288430E+01 0.81578813E+02 1.818455 1.696277 -1.013117 2.405114 0.997911 3.529781 10.019290 0.471174 1.311251 -0.702705 -0.020277 0.044830 -0.002632 0.049272 -0.009059 -0.000932 0.002617 0.005391 -0.047324 -0.016098 -0.001402 0.017500 1.867101 1.557241 -0.235221 0.063243 2.558382 -0.056553 1.485680 0.000001 24 H 0.813447 3.678591 4.936436 0.131672 0.970204 0.66707501E+01 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-0.289927 0.039558 1.851833 -0.005432 1.379497 0.000000 52 H 7.972019 7.345630 12.654740 0.131965 0.950210 0.67537387E+01 0.62554195E+02 1.511957 1.457452 -0.714967 2.554634 0.999865 3.002245 7.751509 0.560684 1.179439 -0.735112 -0.040888 -0.008826 -0.002020 0.041879 0.001372 0.000306 0.000834 0.007221 -0.062729 -0.020937 0.006614 0.014323 1.522389 1.961862 0.182517 0.017318 1.308888 -0.003187 1.296416 -0.000001 53 H 9.482532 5.622676 12.632134 0.096662 1.038399 0.74559031E+01 0.72672206E+02 1.757407 1.643323 -1.065772 2.373284 0.996400 3.687924 10.643709 0.462659 1.358241 -0.691212 -0.020727 -0.042027 -0.000057 0.046860 0.006652 -0.000582 -0.001797 -0.000738 -0.050302 -0.016894 0.001757 0.015137 1.814065 1.476396 0.279647 0.023932 2.551404 0.003806 1.414395 0.000001 54 H 0.343078 8.127351 12.553016 0.093910 1.043847 0.78534578E+01 0.78171285E+02 1.797163 1.711777 -1.471724 2.165288 0.993501 4.094475 12.258277 0.439800 1.399151 -0.680630 0.041466 0.003029 0.002408 0.041646 -0.000757 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2.022307 0.993801 28.963207 78.859193 0.656098 0.364535 -1.133405 0.000273 0.003604 0.006639 0.007559 -0.001936 0.041606 0.025600 -0.002162 0.025137 -0.048420 -0.001974 0.050395 11.231897 9.763001 1.258356 4.580503 7.787148 1.366443 16.145542 0.000002 173 O 1.255932 5.712992 10.328229 -0.598241 29.493761 0.51784413E+03 0.12309648E+05 7.393544 6.951823 0.763951 2.287833 0.997694 27.835251 72.316740 0.736258 0.349969 -1.148402 0.010614 -0.001327 0.021517 0.024029 0.023821 0.004785 0.016193 0.022104 -0.225491 -0.077689 0.012669 0.065020 7.506822 8.073101 1.719465 -0.210546 7.585111 0.129313 6.862254 0.000001 174 O 2.244676 6.624137 12.057394 -0.606263 32.446935 0.53385976E+03 0.12797427E+05 7.967010 7.089634 0.698401 2.263717 0.996717 28.151360 73.634980 0.723701 0.353063 -1.144977 -0.010055 -0.022908 -0.013763 0.028553 -0.065232 -0.016283 -0.011863 0.020096 0.163010 -0.095733 0.037733 0.058000 8.491266 5.982723 0.062209 -0.725649 6.564987 -0.460453 12.926088 -0.000000 175 O 4.824429 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0.065020 7.506822 8.073101 -1.719465 0.210547 7.585109 0.129313 6.862254 0.000001 178 O 8.306126 2.852550 9.135092 -0.606263 32.446937 0.53385976E+03 0.12797427E+05 7.967010 7.089634 0.698401 2.263717 0.996717 28.151361 73.634983 0.723701 0.353063 -1.144977 -0.010055 0.022908 0.013763 0.028553 0.065232 0.016283 -0.011863 0.020096 0.163010 -0.095733 0.037733 0.058000 8.491267 5.982724 -0.062209 0.725649 6.564988 -0.460458 12.926088 0.000000 179 O 10.885879 3.572480 11.366095 -0.550951 28.155924 0.47847504E+03 0.11155943E+05 7.199442 6.719881 0.743444 2.304104 0.995930 26.899364 69.309294 0.742273 0.353912 -1.144702 -0.001403 0.000448 0.003231 0.003551 -0.020052 -0.038223 -0.033072 -0.026725 0.003095 -0.063274 0.020083 0.043191 7.359292 6.720530 0.804885 -0.139732 6.282549 -1.280536 9.074796 0.000001 180 O 11.116214 3.491933 13.527164 -0.605949 44.246686 0.68941459E+03 0.17655455E+05 9.956282 8.186422 -0.055046 2.022306 0.993801 28.963206 78.859190 0.656098 0.364535 -1.133405 -0.000273 -0.003604 -0.006639 0.007559 -0.001936 0.041606 0.025600 -0.002162 0.025137 -0.048420 -0.001974 0.050395 11.231897 9.763001 1.258356 4.580503 7.787148 1.366443 16.145541 0.000002 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 0.000271 The total net atomic charge of the unit cell is -0.000005 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= 10564 The rms potential error without charges in kcal/mol is= 10.31317 The rms potential error with partial charges in kcal/mol is= 1.02697 The RRMSE value at monopole order= 0.09958 The rms potential error with partial charges and cloud penetration in kcal/mol is= 1.02995 The RRMSE value at monopole order with cloud penetration is= 0.09987 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.32358 The RRMSE value at dipole order= 0.03138 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.31711 The RRMSE value at dipole order with cloud penetration= 0.03075 ****************************************************** 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.