152 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 17.953000 0.000000 0.000000 }, { -8.976501 17.669949 0.000000 }, { 0.000000 0.000000 23.023000 }] Zn -3.525431 9.955956 0.000000 1.053375 Zn 12.501930 7.713993 0.000000 1.053374 Zn 3.525430 9.955956 11.511500 1.052450 Zn 5.451069 7.713993 11.511500 1.052450 H -0.768389 8.290740 20.082963 0.114886 H 15.690922 4.353875 18.291774 0.122212 H 14.453960 5.396402 19.937918 0.118994 H 0.502684 7.212873 18.535817 0.124115 H 0.421895 3.290145 19.208089 0.125838 H 0.407533 1.010721 19.208089 0.110919 H 9.744888 9.379209 20.082963 0.114886 H -6.714423 13.316074 18.291774 0.122212 H -5.477461 12.273547 19.937918 0.118994 H 8.473815 10.457076 18.535817 0.124115 H 8.554604 14.379804 19.208089 0.125838 H 8.568966 16.659228 19.208089 0.110919 H 0.768388 8.290740 14.451537 0.114505 H 2.262078 4.353875 16.242726 0.121295 H 3.499039 5.396402 14.596582 0.116893 H -0.502684 7.212873 15.998683 0.124075 H -0.421896 3.290145 15.326411 0.126626 H -0.407533 1.010721 15.326411 0.109901 H 8.208111 9.379209 14.451537 0.114505 H 6.714421 13.316074 16.242726 0.121295 H 5.477460 12.273547 14.596582 0.116893 H 9.479183 10.457076 15.998683 0.124075 H 9.398395 14.379804 15.326411 0.126626 H 9.384032 16.659228 15.326411 0.109902 H 9.744888 9.379209 2.940037 0.114886 H -6.714423 13.316074 4.731227 0.122212 H -5.477461 12.273547 3.085082 0.118994 H 8.473815 10.457076 4.487183 0.124115 H 8.554604 14.379804 3.814911 0.125838 H 8.568966 16.659228 3.814911 0.110919 H -0.768389 8.290740 2.940037 0.114886 H 15.690922 4.353875 4.731227 0.122212 H 14.453960 5.396402 3.085082 0.118994 H 0.502684 7.212873 4.487183 0.124115 H 0.421895 3.290145 3.814911 0.125838 H 0.407533 1.010721 3.814911 0.110919 H 8.208111 9.379209 8.571463 0.114505 H 6.714421 13.316074 6.780273 0.121295 H 5.477460 12.273547 8.426418 0.116893 H 9.479183 10.457076 7.024317 0.124075 H 9.398395 14.379804 7.696589 0.126626 H 9.384032 16.659228 7.696589 0.109901 H 0.768388 8.290740 8.571463 0.114505 H 2.262078 4.353875 6.780273 0.121295 H 3.499039 5.396402 8.426418 0.116893 H -0.502684 7.212873 7.024317 0.124075 H -0.421896 3.290145 7.696589 0.126626 H -0.407533 1.010721 7.696589 0.109902 C -3.070861 7.680420 21.216155 0.627519 C -2.277698 6.983517 20.190480 -0.048019 C -1.073051 7.485344 19.735546 -0.086823 C -0.762823 5.647316 18.232604 0.208726 C -1.946105 5.147256 18.663825 -0.211925 C -2.703902 5.780901 19.646217 -0.085106 C -0.312383 6.849226 18.798740 -0.198744 C 0.248290 2.831786 18.417249 -0.178452 C 0.242724 1.465899 18.415177 -0.134717 C 12.047360 9.989529 21.216155 0.627519 C 11.254197 10.686432 20.190480 -0.048019 C 10.049550 10.184605 19.735546 -0.086823 C 9.739322 12.022633 18.232604 0.208726 C 10.922604 12.522693 18.663825 -0.211925 C 11.680401 11.889048 19.646217 -0.085107 C 9.288882 10.820723 18.798740 -0.198744 C 8.728209 14.838163 18.417249 -0.178452 C 8.733775 16.204050 18.415177 -0.134717 C 3.070860 7.680420 13.318345 0.628427 C 2.277697 6.983517 14.344020 -0.052820 C 1.073050 7.485344 14.798954 -0.085159 C 0.762823 5.647316 16.301896 0.206663 C 1.946105 5.147256 15.870675 -0.207063 C 2.703901 5.780901 14.888283 -0.083910 C 0.312382 6.849226 15.735760 -0.198359 C -0.248290 2.831786 16.117251 -0.179571 C -0.242725 1.465899 16.119323 -0.133083 C 5.905639 9.989529 13.318345 0.628427 C 6.698802 10.686432 14.344020 -0.052820 C 7.903449 10.184605 14.798954 -0.085159 C 8.213676 12.022633 16.301896 0.206663 C 7.030394 12.522693 15.870675 -0.207063 C 6.272598 11.889048 14.888283 -0.083910 C 8.664117 10.820723 15.735760 -0.198359 C 9.224789 14.838163 16.117251 -0.179571 C 9.219224 16.204050 16.119323 -0.133083 C 12.047360 9.989529 1.806845 0.627519 C 11.254197 10.686432 2.832520 -0.048019 C 10.049550 10.184605 3.287454 -0.086823 C 9.739322 12.022633 4.790396 0.208726 C 10.922604 12.522693 4.359175 -0.211925 C 11.680401 11.889048 3.376783 -0.085107 C 9.288882 10.820723 4.224260 -0.198744 C 8.728209 14.838163 4.605751 -0.178452 C 8.733775 16.204050 4.607823 -0.134717 C -3.070861 7.680420 1.806845 0.627519 C -2.277698 6.983517 2.832520 -0.048019 C -1.073051 7.485344 3.287454 -0.086823 C -0.762823 5.647316 4.790396 0.208726 C -1.946105 5.147256 4.359175 -0.211925 C -2.703902 5.780901 3.376783 -0.085106 C -0.312383 6.849226 4.224260 -0.198744 C 0.248290 2.831786 4.605751 -0.178452 C 0.242724 1.465899 4.607823 -0.134717 C 5.905639 9.989529 9.704655 0.628427 C 6.698802 10.686432 8.678980 -0.052820 C 7.903449 10.184605 8.224046 -0.085159 C 8.213676 12.022633 6.721104 0.206663 C 7.030394 12.522693 7.152325 -0.207063 C 6.272598 11.889048 8.134717 -0.083910 C 8.664117 10.820723 7.287240 -0.198359 C 9.224789 14.838163 6.905749 -0.179571 C 9.219224 16.204050 6.903677 -0.133083 C 3.070860 7.680420 9.704655 0.628427 C 2.277697 6.983517 8.678980 -0.052820 C 1.073050 7.485344 8.224046 -0.085159 C 0.762823 5.647316 6.721104 0.206663 C 1.946105 5.147256 7.152325 -0.207063 C 2.703901 5.780901 8.134717 -0.083910 C 0.312382 6.849226 7.287240 -0.198359 C -0.248290 2.831786 6.905749 -0.179571 C -0.242725 1.465899 6.903677 -0.133083 C -0.000000 3.530102 17.267250 0.191626 C -0.000000 0.748499 17.267250 0.060781 C 8.976499 14.139847 17.267250 0.191626 C 8.976499 16.921450 17.267250 0.060781 C 8.976499 14.139847 5.755750 0.191626 C 8.976499 16.921450 5.755750 0.060781 C -0.000000 3.530102 5.755750 0.191626 C -0.000000 0.748499 5.755750 0.060781 N -0.000000 4.966669 17.267250 -0.168738 N 8.976499 12.703280 17.267250 -0.168738 N 8.976499 12.703280 5.755750 -0.168738 N -0.000000 4.966669 5.755750 -0.168738 O -2.649325 8.798574 21.608697 -0.582361 O 13.827221 7.107560 21.615144 -0.595605 O 11.625824 8.871375 21.608697 -0.582361 O -4.850722 10.562389 21.615144 -0.595605 O 2.649324 8.798574 12.925803 -0.583214 O 4.125779 7.107560 12.919356 -0.593243 O 6.327175 8.871375 12.925803 -0.583214 O 4.850720 10.562389 12.919356 -0.593243 O 11.625824 8.871375 1.414303 -0.582361 O -4.850722 10.562389 1.407856 -0.595605 O -2.649325 8.798574 1.414303 -0.582361 O 13.827221 7.107560 1.407856 -0.595605 O 6.327175 8.871375 10.097197 -0.583214 O 4.850720 10.562389 10.103644 -0.593243 O 2.649324 8.798574 10.097197 -0.583214 O 4.125779 7.107560 10.103644 -0.593243 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 -3.525431 9.955956 0.000000 1.053375 75.689804 0.12561168E+04 0.36227168E+05 14.997178 11.790855 0.287139 2.009170 0.996299 41.211744 107.554711 0.511693 0.415042 -1.131953 0.137365 0.175054 -0.000000 0.222515 0.121072 -0.000000 0.000000 -0.066179 -0.243480 -0.084933 -0.081160 0.166093 20.881011 20.201469 -8.476617 0.000000 16.684201 -0.000000 25.757362 -0.000006 2 Zn 12.501930 7.713993 0.000000 1.053374 75.689803 0.12561168E+04 0.36227168E+05 14.997178 11.790855 0.287139 2.009170 0.996299 41.211744 107.554711 0.511693 0.415042 -1.131953 -0.137365 -0.175054 -0.000000 0.222515 0.121072 -0.000000 0.000000 -0.066179 -0.243480 -0.084933 -0.081160 0.166093 20.881011 20.201469 -8.476617 0.000001 16.684201 -0.000000 25.757362 -0.000006 3 Zn 3.525430 9.955956 11.511500 1.052450 75.550525 0.12534746E+04 0.36129170E+05 14.973929 11.773992 0.300461 2.013077 0.996194 41.197597 107.458477 0.512390 0.414728 -1.132254 -0.139097 0.173049 0.000000 0.222023 -0.122701 0.000000 0.000000 -0.065260 -0.246370 -0.085904 -0.082123 0.168027 20.846246 20.166601 8.461363 0.000000 16.658309 -0.000000 25.713827 -0.000006 4 Zn 5.451069 7.713993 11.511500 1.052450 75.550517 0.12534744E+04 0.36129164E+05 14.973927 11.773991 0.300461 2.013077 0.996194 41.197597 107.458473 0.512390 0.414728 -1.132254 0.139097 -0.173049 -0.000000 0.222023 -0.122701 -0.000000 0.000000 -0.065260 -0.246370 -0.085904 -0.082123 0.168027 20.846244 20.166599 8.461362 -0.000001 16.658307 -0.000000 25.713825 -0.000006 5 H -0.768389 8.290740 20.082963 0.114886 1.174432 0.85445708E+01 0.83533718E+02 1.707343 1.609361 -0.968169 2.421106 0.998431 3.240043 8.461273 0.551171 1.136705 -0.745482 0.014358 0.034533 0.012655 0.039481 0.012497 -0.003938 0.005194 -0.000935 -0.026942 -0.014973 -0.002065 0.017038 1.754225 1.545886 0.130506 -0.051019 2.043912 0.416080 1.672878 -0.000003 6 H 15.690922 4.353875 18.291774 0.122212 1.191699 0.87922765E+01 0.87027959E+02 1.763661 1.663219 -0.993897 2.408674 0.998421 3.296663 8.812725 0.524469 1.179855 -0.734698 -0.017486 -0.028803 -0.012415 0.035910 0.014591 -0.006963 0.007063 0.001599 -0.015911 -0.019093 0.001825 0.017267 1.831468 1.617906 0.103469 -0.045044 2.224046 0.442410 1.652452 0.000001 7 H 14.453960 5.396402 19.937918 0.118994 1.178867 0.85733035E+01 0.83915356E+02 1.714770 1.615172 -0.986641 2.414774 0.998321 3.231887 8.455035 0.548393 1.141092 -0.744495 -0.033513 -0.017661 0.011240 0.039514 0.012931 -0.005625 0.004808 -0.000607 -0.025459 -0.015976 -0.001211 0.017188 1.762731 2.105305 0.168255 -0.388457 1.560253 0.020092 1.622637 -0.000001 8 H 0.502684 7.212873 18.535817 0.124115 1.184476 0.86326372E+01 0.84899300E+02 1.744405 1.639064 -0.991149 2.413711 0.998314 3.249148 8.605368 0.533662 1.167023 -0.738080 0.032375 0.018732 -0.005940 0.037872 0.010423 -0.005510 0.010054 0.000586 -0.036449 -0.020139 0.003235 0.016903 1.819488 2.162856 0.259401 -0.418367 1.566860 -0.002464 1.728749 -0.000001 9 H 0.421895 3.290145 19.208089 0.125838 1.154146 0.83716774E+01 0.81599205E+02 1.709795 1.610856 -0.889871 2.463736 0.999004 3.179636 8.348775 0.540630 1.162338 -0.739767 0.008334 0.014411 0.032824 0.036804 0.002784 0.007038 0.000663 -0.020763 0.039857 -0.018873 0.003892 0.014981 1.780311 1.365051 0.022329 0.112620 1.934871 0.403908 2.041012 0.000004 10 H 0.407533 1.010721 19.208089 0.110919 1.154650 0.82101678E+01 0.79413343E+02 1.681295 1.571625 -0.852673 2.471137 0.999128 3.219701 8.344878 0.561290 1.128177 -0.747396 0.006883 -0.014904 0.031592 0.035603 -0.000621 0.006804 -0.000057 -0.021743 0.037775 -0.018665 0.004587 0.014077 1.748451 1.304888 -0.051534 0.132741 2.006370 -0.363261 1.934096 0.000005 11 H 9.744888 9.379209 20.082963 0.114886 1.174433 0.85445739E+01 0.83533754E+02 1.707342 1.609361 -0.968169 2.421105 0.998431 3.240044 8.461275 0.551171 1.136705 -0.745482 -0.014358 -0.034533 0.012655 0.039481 0.012497 0.003938 -0.005194 -0.000935 -0.026942 -0.014973 -0.002065 0.017038 1.754225 1.545886 0.130506 0.051019 2.043912 -0.416080 1.672878 -0.000003 12 H -6.714423 13.316074 18.291774 0.122212 1.191700 0.87922783E+01 0.87027984E+02 1.763661 1.663219 -0.993896 2.408674 0.998421 3.296663 8.812726 0.524469 1.179855 -0.734698 0.017486 0.028803 -0.012415 0.035910 0.014591 0.006963 -0.007063 0.001599 -0.015911 -0.019093 0.001825 0.017267 1.831469 1.617906 0.103469 0.045044 2.224047 -0.442410 1.652453 0.000001 13 H -5.477461 12.273547 19.937918 0.118994 1.178867 0.85733035E+01 0.83915356E+02 1.714770 1.615172 -0.986641 2.414774 0.998321 3.231887 8.455035 0.548393 1.141092 -0.744495 0.033513 0.017661 0.011240 0.039514 0.012931 0.005625 -0.004808 -0.000607 -0.025459 -0.015976 -0.001211 0.017188 1.762731 2.105305 0.168255 0.388457 1.560253 -0.020092 1.622637 -0.000001 14 H 8.473815 10.457076 18.535817 0.124115 1.184476 0.86326333E+01 0.84899253E+02 1.744405 1.639064 -0.991149 2.413711 0.998314 3.249147 8.605365 0.533662 1.167023 -0.738080 -0.032375 -0.018732 -0.005940 0.037872 0.010423 0.005510 -0.010054 0.000586 -0.036449 -0.020139 0.003235 0.016903 1.819488 2.162856 0.259401 0.418367 1.566859 0.002464 1.728748 -0.000001 15 H 8.554604 14.379804 19.208089 0.125838 1.154145 0.83716751E+01 0.81599182E+02 1.709796 1.610856 -0.889871 2.463736 0.999004 3.179635 8.348774 0.540630 1.162338 -0.739767 -0.008334 -0.014411 0.032824 0.036804 0.002784 -0.007038 -0.000663 -0.020763 0.039857 -0.018873 0.003892 0.014981 1.780312 1.365051 0.022329 -0.112620 1.934872 -0.403908 2.041012 0.000004 16 H 8.568966 16.659228 19.208089 0.110919 1.154649 0.82101620E+01 0.79413272E+02 1.681294 1.571625 -0.852672 2.471138 0.999128 3.219700 8.344874 0.561290 1.128177 -0.747396 -0.006883 0.014904 0.031592 0.035603 -0.000621 -0.006804 0.000057 -0.021743 0.037774 -0.018665 0.004587 0.014077 1.748451 1.304888 -0.051534 -0.132741 2.006369 0.363261 1.934095 0.000005 17 H 0.768388 8.290740 14.451537 0.114505 1.174735 0.85463246E+01 0.83552587E+02 1.707481 1.609387 -0.964181 2.422629 0.998423 3.240381 8.461395 0.551255 1.136509 -0.745537 -0.014239 0.034604 -0.013104 0.039647 -0.012695 -0.003953 -0.005151 -0.000445 -0.026534 -0.015009 -0.002144 0.017153 1.754411 1.545913 -0.130660 -0.050924 2.044348 -0.416271 1.672972 -0.000003 18 H 2.262078 4.353875 16.242726 0.121295 1.196333 0.88316391E+01 0.87499438E+02 1.766683 1.665688 -0.988860 2.409996 0.998440 3.302546 8.827370 0.524765 1.178087 -0.735107 0.017391 -0.028644 0.011680 0.035488 -0.014941 -0.007127 -0.007789 0.001511 -0.016246 -0.019930 0.002260 0.017670 1.834772 1.620233 -0.104037 -0.044925 2.229007 -0.444036 1.655074 0.000001 19 H 3.499039 5.396402 14.596582 0.116893 1.179574 0.85785381E+01 0.83952277E+02 1.712638 1.613447 -0.974861 2.418802 0.998421 3.236474 8.457383 0.549996 1.137961 -0.745248 0.034594 -0.018183 -0.012462 0.041020 -0.012932 -0.005048 -0.005065 -0.001183 -0.025663 -0.015761 -0.001464 0.017224 1.760383 2.101977 -0.167801 -0.387383 1.558535 -0.020109 1.620636 -0.000001 20 H -0.502684 7.212873 15.998683 0.124075 1.181221 0.86020989E+01 0.84495336E+02 1.737995 1.633606 -0.937820 2.437020 0.998597 3.247606 8.586480 0.535989 1.163380 -0.738909 -0.032609 0.018625 0.005991 0.038028 -0.010455 -0.005433 -0.010108 0.000499 -0.036828 -0.020205 0.003182 0.017022 1.812452 2.153350 -0.257641 -0.415546 1.561559 0.002325 1.722448 -0.000001 21 H -0.421896 3.290145 15.326411 0.126626 1.155961 0.83908559E+01 0.81860258E+02 1.714445 1.615011 -0.903888 2.458572 0.998873 3.179930 8.362442 0.538596 1.165670 -0.738991 -0.007771 0.014113 -0.032477 0.036254 -0.002998 0.007035 -0.000632 -0.020835 0.040130 -0.018995 0.003930 0.015065 1.785318 1.368252 -0.022377 0.113056 1.940685 -0.405542 2.047018 0.000004 22 H -0.407533 1.010721 15.326411 0.109901 1.159194 0.82487671E+01 0.79873197E+02 1.685033 1.574787 -0.855964 2.468863 0.999118 3.225658 8.362415 0.561058 1.127421 -0.747587 -0.006702 -0.014982 -0.031675 0.035674 0.000465 0.007102 0.000080 -0.022485 0.038249 -0.019204 0.004872 0.014332 1.752514 1.307200 0.051780 0.133258 2.011496 0.364890 1.938845 0.000005 23 H 8.208111 9.379209 14.451537 0.114505 1.174735 0.85463246E+01 0.83552587E+02 1.707481 1.609387 -0.964181 2.422629 0.998423 3.240381 8.461395 0.551255 1.136509 -0.745537 0.014239 -0.034604 -0.013104 0.039647 -0.012695 0.003953 0.005151 -0.000445 -0.026534 -0.015009 -0.002144 0.017153 1.754411 1.545913 -0.130660 0.050924 2.044348 0.416271 1.672972 -0.000003 24 H 6.714421 13.316074 16.242726 0.121295 1.196334 0.88316469E+01 0.87499537E+02 1.766684 1.665689 -0.988860 2.409996 0.998440 3.302547 8.827375 0.524765 1.178087 -0.735107 -0.017391 0.028644 0.011680 0.035488 -0.014941 0.007127 0.007789 0.001511 -0.016246 -0.019930 0.002260 0.017670 1.834773 1.620234 -0.104037 0.044925 2.229009 0.444037 1.655075 0.000001 25 H 5.477460 12.273547 14.596582 0.116893 1.179574 0.85785332E+01 0.83952211E+02 1.712637 1.613446 -0.974861 2.418802 0.998421 3.236474 8.457380 0.549996 1.137960 -0.745248 -0.034594 0.018183 -0.012462 0.041020 -0.012932 0.005048 0.005065 -0.001183 -0.025663 -0.015761 -0.001464 0.017224 1.760381 2.101976 -0.167801 0.387383 1.558534 0.020109 1.620635 -0.000001 26 H 9.479183 10.457076 15.998683 0.124075 1.181221 0.86020936E+01 0.84495262E+02 1.737994 1.633605 -0.937820 2.437020 0.998597 3.247606 8.586476 0.535990 1.163379 -0.738909 0.032609 -0.018625 0.005991 0.038028 -0.010455 0.005433 0.010108 0.000499 -0.036828 -0.020205 0.003182 0.017022 1.812451 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1.174433 0.85445724E+01 0.83533743E+02 1.707343 1.609361 -0.968169 2.421106 0.998431 3.240043 8.461275 0.551171 1.136706 -0.745482 0.014358 0.034533 -0.012654 0.039481 0.012497 0.003938 -0.005194 -0.000935 -0.026942 -0.014973 -0.002065 0.017038 1.754226 1.545887 0.130506 0.051019 2.043912 -0.416080 1.672879 -0.000003 36 H 15.690922 4.353875 4.731227 0.122212 1.191700 0.87922795E+01 0.87027996E+02 1.763661 1.663219 -0.993896 2.408674 0.998421 3.296663 8.812725 0.524469 1.179855 -0.734698 -0.017486 -0.028803 0.012415 0.035910 0.014591 0.006963 -0.007063 0.001599 -0.015911 -0.019093 0.001825 0.017267 1.831468 1.617906 0.103469 0.045044 2.224046 -0.442411 1.652453 0.000001 37 H 14.453960 5.396402 3.085082 0.118994 1.178867 0.85733044E+01 0.83915369E+02 1.714771 1.615172 -0.986642 2.414774 0.998321 3.231887 8.455036 0.548393 1.141092 -0.744495 -0.033513 -0.017661 -0.011240 0.039514 0.012931 0.005625 -0.004808 -0.000607 -0.025459 -0.015976 -0.001211 0.017188 1.762732 2.105305 0.168256 0.388457 1.560253 -0.020092 1.622637 -0.000001 38 H 0.502684 7.212873 4.487183 0.124115 1.184475 0.86326321E+01 0.84899238E+02 1.744405 1.639064 -0.991149 2.413711 0.998314 3.249147 8.605365 0.533662 1.167023 -0.738080 0.032375 0.018732 0.005940 0.037872 0.010423 0.005510 -0.010054 0.000586 -0.036449 -0.020139 0.003235 0.016903 1.819488 2.162856 0.259400 0.418367 1.566859 0.002464 1.728748 -0.000001 39 H 0.421895 3.290145 3.814911 0.125838 1.154146 0.83716782E+01 0.81599217E+02 1.709796 1.610856 -0.889871 2.463736 0.999004 3.179636 8.348776 0.540630 1.162338 -0.739767 0.008334 0.014411 -0.032824 0.036804 0.002784 -0.007038 -0.000663 -0.020763 0.039857 -0.018873 0.003892 0.014981 1.780312 1.365051 0.022329 -0.112620 1.934872 -0.403908 2.041012 0.000004 40 H 0.407533 1.010721 3.814911 0.110919 1.154649 0.82101583E+01 0.79413223E+02 1.681293 1.571624 -0.852672 2.471138 0.999128 3.219700 8.344872 0.561291 1.128176 -0.747396 0.006883 -0.014904 -0.031592 0.035603 -0.000621 -0.006804 0.000057 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0.82487652E+01 0.79873172E+02 1.685032 1.574787 -0.855964 2.468863 0.999118 3.225658 8.362414 0.561059 1.127420 -0.747588 0.006702 0.014982 0.031675 0.035674 0.000465 0.007102 0.000080 -0.022485 0.038249 -0.019204 0.004872 0.014332 1.752513 1.307199 0.051780 0.133258 2.011495 0.364890 1.938845 0.000005 47 H 0.768388 8.290740 8.571463 0.114505 1.174735 0.85463238E+01 0.83552575E+02 1.707481 1.609387 -0.964181 2.422629 0.998423 3.240381 8.461394 0.551255 1.136509 -0.745537 -0.014239 0.034604 0.013104 0.039647 -0.012695 0.003953 0.005151 -0.000445 -0.026534 -0.015009 -0.002144 0.017153 1.754411 1.545913 -0.130660 0.050924 2.044348 0.416271 1.672972 -0.000003 48 H 2.262078 4.353875 6.780273 0.121295 1.196335 0.88316493E+01 0.87499564E+02 1.766684 1.665689 -0.988861 2.409996 0.998440 3.302547 8.827374 0.524765 1.178087 -0.735107 0.017391 -0.028644 -0.011680 0.035488 -0.014941 0.007127 0.007789 0.001511 -0.016246 -0.019930 0.002260 0.017670 1.834773 1.620234 -0.104037 0.044924 2.229009 0.444037 1.655075 0.000001 49 H 3.499039 5.396402 8.426418 0.116893 1.179574 0.85785332E+01 0.83952211E+02 1.712637 1.613446 -0.974861 2.418802 0.998421 3.236474 8.457380 0.549996 1.137960 -0.745248 0.034594 -0.018183 0.012462 0.041020 -0.012932 0.005048 0.005065 -0.001183 -0.025663 -0.015761 -0.001464 0.017224 1.760382 2.101976 -0.167801 0.387383 1.558534 0.020109 1.620635 -0.000001 50 H -0.502684 7.212873 7.024317 0.124075 1.181221 0.86020956E+01 0.84495288E+02 1.737994 1.633605 -0.937820 2.437020 0.998597 3.247606 8.586477 0.535990 1.163379 -0.738909 -0.032609 0.018625 -0.005991 0.038028 -0.010455 0.005433 0.010108 0.000499 -0.036828 -0.020205 0.003182 0.017022 1.812451 2.153349 -0.257641 0.415546 1.561558 -0.002325 1.722447 -0.000001 51 H -0.421896 3.290145 7.696589 0.126626 1.155961 0.83908531E+01 0.81860220E+02 1.714444 1.615010 -0.903888 2.458572 0.998873 3.179930 8.362440 0.538597 1.165670 -0.738991 -0.007771 0.014113 0.032477 0.036254 -0.002998 -0.007035 0.000632 -0.020835 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-0.595605 33.367683 0.49733398E+03 0.11705373E+05 8.197026 6.792809 0.492984 2.195067 0.998865 27.764975 71.819435 0.747975 0.347922 -1.149880 0.026462 0.006350 -0.020362 0.033988 0.008719 0.000853 -0.061574 0.095985 0.006385 -0.090580 0.040675 0.049905 10.209268 12.546858 -1.812502 -5.612890 6.826815 1.727431 11.254132 -0.000003 139 O 11.625824 8.871375 21.608697 -0.582361 31.679511 0.47314206E+03 0.10998664E+05 7.897005 6.614952 0.513822 2.207065 0.998961 27.418625 70.498336 0.759739 0.346811 -1.150733 0.004139 0.027942 -0.018497 0.033764 -0.008427 -0.059712 -0.008954 -0.091484 0.002288 -0.087911 0.040328 0.047583 9.621273 7.334025 -2.189681 2.354085 10.932347 -4.760359 10.597447 -0.000003 140 O -4.850722 10.562389 21.615144 -0.595605 33.367688 0.49733405E+03 0.11705375E+05 8.197027 6.792810 0.492984 2.195067 0.998865 27.764976 71.819440 0.747975 0.347922 -1.149880 -0.026462 -0.006350 -0.020362 0.033988 0.008719 -0.000853 0.061574 0.095985 0.006385 -0.090580 0.040675 0.049905 10.209270 12.546859 -1.812502 5.612891 6.826816 -1.727431 11.254134 -0.000003 141 O 2.649324 8.798574 12.925803 -0.583214 31.710103 0.47366071E+03 0.11013843E+05 7.902340 6.618743 0.514329 2.207218 0.998968 27.430900 70.542144 0.759486 0.346829 -1.150707 0.003129 -0.027889 0.019114 0.033955 0.008815 0.058906 -0.009629 -0.091960 0.002782 -0.087460 0.039468 0.047992 9.629009 7.338882 2.192192 -2.356594 10.940591 -4.765684 10.607554 -0.000003 142 O 4.125779 7.107560 12.919356 -0.593243 33.284663 0.49583364E+03 0.11661076E+05 8.183804 6.782820 0.493321 2.195919 0.998835 27.726750 71.689459 0.748493 0.347949 -1.149875 -0.027199 0.007303 0.020110 0.034606 -0.008722 -0.001527 0.061041 0.097640 0.005915 -0.090520 0.038534 0.051986 10.190719 12.525753 1.807125 -5.600183 6.815152 -1.721796 11.231252 -0.000003 143 O 6.327175 8.871375 12.925803 -0.583214 31.710106 0.47366075E+03 0.11013845E+05 7.902341 6.618743 0.514329 2.207218 0.998968 27.430901 70.542148 0.759486 0.346829 -1.150707 -0.003129 0.027889 0.019114 0.033955 0.008815 -0.058906 0.009629 -0.091960 0.002782 -0.087460 0.039468 0.047992 9.629010 7.338882 2.192192 2.356594 10.940592 4.765685 10.607554 -0.000003 144 O 4.850720 10.562389 12.919356 -0.593243 33.284663 0.49583364E+03 0.11661076E+05 8.183804 6.782820 0.493321 2.195919 0.998835 27.726750 71.689459 0.748493 0.347949 -1.149875 0.027199 -0.007303 0.020110 0.034606 -0.008722 0.001527 -0.061041 0.097640 0.005915 -0.090520 0.038534 0.051986 10.190719 12.525752 1.807125 5.600182 6.815152 1.721796 11.231252 -0.000003 145 O 11.625824 8.871375 1.414303 -0.582361 31.679503 0.47314191E+03 0.10998659E+05 7.897003 6.614950 0.513822 2.207065 0.998961 27.418623 70.498325 0.759740 0.346811 -1.150733 0.004139 0.027942 0.018497 0.033764 -0.008427 0.059712 0.008954 -0.091484 0.002288 -0.087911 0.040328 0.047583 9.621270 7.334023 -2.189680 -2.354084 10.932344 4.760358 10.597444 -0.000003 146 O -4.850722 10.562389 1.407856 -0.595605 33.367687 0.49733403E+03 0.11705375E+05 8.197027 6.792810 0.492984 2.195067 0.998865 27.764975 71.819437 0.747975 0.347922 -1.149880 -0.026462 -0.006350 0.020362 0.033988 0.008719 0.000853 -0.061574 0.095985 0.006385 -0.090580 0.040675 0.049905 10.209270 12.546859 -1.812502 -5.612891 6.826816 1.727431 11.254134 -0.000003 147 O -2.649325 8.798574 1.414303 -0.582361 31.679510 0.47314205E+03 0.10998663E+05 7.897005 6.614951 0.513822 2.207065 0.998961 27.418625 70.498335 0.759739 0.346811 -1.150733 -0.004139 -0.027942 0.018497 0.033764 -0.008427 -0.059712 -0.008954 -0.091484 0.002288 -0.087911 0.040328 0.047583 9.621273 7.334025 -2.189681 2.354085 10.932347 -4.760359 10.597447 -0.000003 148 O 13.827221 7.107560 1.407856 -0.595605 33.367683 0.49733397E+03 0.11705373E+05 8.197026 6.792809 0.492984 2.195067 0.998865 27.764974 71.819433 0.747975 0.347922 -1.149880 0.026462 0.006350 0.020362 0.033988 0.008719 -0.000853 0.061574 0.095985 0.006385 -0.090580 0.040675 0.049905 10.209269 12.546858 -1.812502 5.612890 6.826815 -1.727431 11.254132 -0.000003 149 O 6.327175 8.871375 10.097197 -0.583214 31.710104 0.47366071E+03 0.11013844E+05 7.902340 6.618743 0.514329 2.207218 0.998968 27.430900 70.542145 0.759486 0.346829 -1.150707 -0.003129 0.027889 -0.019114 0.033955 0.008815 0.058906 -0.009629 -0.091960 0.002782 -0.087460 0.039468 0.047992 9.629009 7.338882 2.192192 -2.356594 10.940591 -4.765684 10.607554 -0.000003 150 O 4.850720 10.562389 10.103644 -0.593243 33.284661 0.49583360E+03 0.11661074E+05 8.183803 6.782820 0.493321 2.195919 0.998835 27.726750 71.689457 0.748493 0.347949 -1.149875 0.027199 -0.007303 -0.020110 0.034606 -0.008722 -0.001527 0.061041 0.097640 0.005915 -0.090520 0.038534 0.051986 10.190718 12.525751 1.807124 -5.600182 6.815151 -1.721795 11.231251 -0.000003 151 O 2.649324 8.798574 10.097197 -0.583214 31.710101 0.47366066E+03 0.11013842E+05 7.902340 6.618743 0.514329 2.207218 0.998968 27.430899 70.542141 0.759486 0.346829 -1.150707 0.003129 -0.027889 -0.019114 0.033955 0.008815 -0.058906 0.009629 -0.091960 0.002782 -0.087460 0.039468 0.047992 9.629008 7.338882 2.192192 2.356594 10.940591 4.765684 10.607553 -0.000003 152 O 4.125779 7.107560 10.103644 -0.593243 33.284656 0.49583352E+03 0.11661072E+05 8.183802 6.782819 0.493321 2.195919 0.998835 27.726749 71.689451 0.748493 0.347949 -1.149875 -0.027199 0.007303 -0.020110 0.034606 -0.008722 0.001527 -0.061041 0.097640 0.005915 -0.090520 0.038534 0.051986 10.190716 12.525749 1.807124 5.600181 6.815151 1.721795 11.231249 -0.000003 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 0.000007 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= 1413956 The rms potential error without charges in kcal/mol is= 2.64696 The rms potential error with partial charges in kcal/mol is= 0.63046 The RRMSE value at monopole order= 0.23818 The rms potential error with partial charges and cloud penetration in kcal/mol is= 0.63568 The RRMSE value at monopole order with cloud penetration is= 0.24016 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.24145 The RRMSE value at dipole order= 0.09122 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.23656 The RRMSE value at dipole order with cloud penetration= 0.08937 ****************************************************** 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.