27 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 8.474700 0.000000 0.000000 }, { 4.237345 7.925684 0.000000 }, { 4.237345 0.000425 7.925684 }] Zr 7.014504 3.963055 3.962842 2.146518 Cd 4.886851 0.000000 0.000000 0.979087 Cd 0.637297 0.000000 0.000000 1.131176 C 6.872979 1.813494 1.813396 0.535462 C 5.381432 2.145598 2.145483 0.453105 C 6.872974 6.112615 6.112288 0.535827 C 13.856127 5.780511 5.780201 0.453739 C 7.169591 6.113177 1.812604 0.555010 C 8.669613 5.784279 2.141520 0.428305 C 7.169591 1.812932 6.113080 0.555011 C 8.669613 2.141830 5.784164 0.428304 O 7.144171 0.965400 0.965348 -0.492865 O 4.355994 1.570955 1.570871 -0.474695 O 5.247530 3.049967 3.049803 -0.504100 O 7.683160 2.488006 2.487872 -0.579864 O 15.618863 6.960709 6.960336 -0.493110 O 12.830688 6.355154 6.354813 -0.474855 O 5.247528 4.876142 4.875881 -0.505006 O 7.683156 5.438103 5.437812 -0.579098 O 6.957724 6.962765 0.962971 -0.495191 O 9.728951 6.366786 1.558982 -0.478676 O 6.389919 5.440323 2.485495 -0.579233 O 8.800123 4.863364 3.062484 -0.495876 O 6.957724 0.963344 6.962713 -0.495191 O 9.728951 1.559323 6.366702 -0.478676 O 6.389919 2.485786 5.440189 -0.579232 O 8.800123 3.062745 4.863200 -0.495876 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 Zr 7.014504 3.963055 3.962842 2.146518 97.806507 0.17486356E+04 0.53103554E+05 17.256346 13.847226 2.484802 2.547655 0.998581 58.727208 142.091763 0.490483 0.411204 -1.170400 -0.000046 -0.000246 -0.000246 0.000351 0.000016 0.000017 -0.006799 0.092400 -0.092398 -0.037598 -0.024001 0.061600 20.965938 13.188013 -0.000414 -0.000417 24.854896 -0.042598 24.854905 0.000164 2 Cd 4.886851 0.000000 0.000000 0.979087 154.719682 0.39486438E+04 0.14697005E+06 23.154932 20.688667 0.691758 1.941019 0.997520 76.817914 205.639826 0.404834 0.406489 -1.173998 -0.008951 0.000112 0.000112 0.008953 0.000179 0.000179 0.001928 0.169031 -0.169031 -0.058272 -0.054416 0.112687 25.775039 18.943068 0.000496 0.000495 29.191001 -0.406709 29.191049 0.000035 3 Cd 0.637297 0.000000 0.000000 1.131176 124.468139 0.30022254E+04 0.10366759E+06 18.770154 16.868111 1.319147 2.157399 0.999823 70.253880 177.329229 0.499098 0.355403 -1.222022 -0.013353 0.000041 0.000041 0.013353 -0.000093 -0.000093 -0.013005 -0.097416 0.097420 -0.064945 0.019468 0.045477 20.207715 29.974326 -0.000535 -0.000533 15.324429 0.373228 15.324389 -0.000086 4 C 6.872979 1.813494 1.813396 0.535462 23.489874 0.25520682E+03 0.52891393E+04 7.384577 5.599774 0.216905 2.127322 0.999434 22.434734 61.973916 0.641407 0.460766 -1.030288 0.117458 -0.025979 -0.025977 0.123070 0.016737 0.016736 -0.136538 -0.135384 0.135413 -0.114510 -0.067159 0.181669 8.399522 7.750253 0.351777 0.351758 8.724408 4.684011 8.723904 -0.000010 5 C 5.381432 2.145598 2.145483 0.453105 26.366666 0.30672782E+03 0.66025873E+04 7.843662 6.030715 0.326314 2.147078 0.999853 23.364836 64.071093 0.639926 0.444647 -1.047904 -0.131208 0.036965 0.036964 0.141238 -0.016879 -0.016879 -0.114009 -0.115518 0.115543 -0.100141 -0.052376 0.152517 8.936848 9.699158 1.726157 1.726063 8.555922 4.238160 8.555465 -0.000009 6 C 6.872974 6.112615 6.112288 0.535827 23.500880 0.25535144E+03 0.52930857E+04 7.388313 5.602429 0.208874 2.124440 0.999525 22.439383 61.999952 0.641047 0.460941 -1.030151 0.117336 0.026266 0.026264 0.123075 -0.016308 -0.016307 -0.135344 -0.135379 0.135407 -0.113299 -0.067174 0.180473 8.403915 7.754268 -0.352145 -0.352126 8.728989 4.686916 8.728486 -0.000010 7 C 13.856127 5.780511 5.780201 0.453739 26.346891 0.30644633E+03 0.65952647E+04 7.841679 6.029301 0.331184 2.148530 0.999866 23.352043 64.037828 0.639761 0.444847 -1.047747 -0.131867 -0.038101 -0.038099 0.142451 0.017277 0.017276 -0.113117 -0.115917 0.115941 -0.100352 -0.051406 0.151758 8.934546 9.696372 -1.725389 -1.725295 8.553861 4.237004 8.553405 -0.000009 8 C 7.169591 6.113177 1.812604 0.555010 22.967529 0.24332671E+03 0.49894664E+04 7.285164 5.482340 0.205155 2.128721 0.999462 22.157390 61.133595 0.644864 0.463205 -1.027633 -0.115393 0.023323 -0.022985 0.119949 0.014947 -0.015764 0.137575 -0.134444 0.136232 -0.113026 -0.069514 0.182540 8.319153 7.450938 0.586592 -0.586644 8.753090 -4.761172 8.753430 -0.000011 9 C 8.669613 5.784279 2.141520 0.428305 27.562649 0.33098207E+03 0.72487344E+04 8.059839 6.245302 0.353499 2.146737 0.999853 23.843899 65.572637 0.632870 0.441910 -1.051376 0.138026 -0.038354 0.037627 0.148115 -0.016470 0.016529 0.110076 -0.117403 0.115875 -0.098133 -0.050951 0.149084 9.171394 9.946447 1.768415 -1.768410 8.783825 -4.348256 8.783910 -0.000010 10 C 7.169591 1.812932 6.113080 0.555011 22.967523 0.24332665E+03 0.49894649E+04 7.285162 5.482338 0.205156 2.128721 0.999462 22.157385 61.133571 0.644865 0.463205 -1.027633 -0.115392 -0.022983 0.023324 0.119948 -0.015763 0.014948 0.137575 -0.135353 0.133506 -0.113027 -0.069514 0.182541 8.319150 7.450936 -0.586611 0.586624 8.752916 -4.761171 8.753599 -0.000010 11 C 8.669613 2.141830 5.784164 0.428304 27.562651 0.33098212E+03 0.72487354E+04 8.059838 6.245301 0.353500 2.146737 0.999853 23.843901 65.572632 0.632871 0.441910 -1.051377 0.138027 0.037625 -0.038357 0.148116 0.016528 -0.016471 0.110076 -0.116651 0.118132 -0.098133 -0.050951 0.149084 9.171393 9.946445 -1.768315 1.768508 8.783445 -4.348255 8.784288 -0.000011 12 O 7.144171 0.965400 0.965348 -0.492865 40.317235 0.54014062E+03 0.13002032E+05 9.392109 7.257685 0.157667 2.111095 0.996404 27.082622 71.275555 0.695795 0.365696 -1.133549 -0.011296 0.023892 0.023890 0.035625 0.000757 0.000757 -0.011215 -0.145035 0.145038 -0.096699 0.037139 0.059560 10.928554 8.292716 -1.328812 -1.328741 12.246831 6.628294 12.246116 -0.000019 13 O 4.355994 1.570955 1.570871 -0.474695 31.943151 0.46339428E+03 0.10696544E+05 7.897123 6.580136 0.467876 2.208877 0.998296 26.461569 67.394284 0.757291 0.350389 -1.149888 -0.006356 0.034575 0.034573 0.049306 0.058945 0.058942 -0.002267 -0.062234 0.062235 -0.100093 0.023012 0.077081 8.836836 9.613801 3.152545 3.152375 8.448522 3.120004 8.448184 -0.000034 14 O 5.247530 3.049967 3.049803 -0.504100 35.196941 0.48958376E+03 0.11486785E+05 8.549049 6.856323 0.125237 2.105178 0.997410 26.657104 69.021475 0.725016 0.360070 -1.139166 -0.102826 -0.029436 -0.029434 0.110933 0.005931 0.005930 0.001463 -0.140073 0.140073 -0.093877 0.045228 0.048649 9.837428 6.865056 1.185447 1.185383 11.323914 5.560833 11.323313 -0.000037 15 O 7.683160 2.488006 2.487872 -0.579864 36.110020 0.52413816E+03 0.12503319E+05 8.593869 7.032306 0.282752 2.123967 0.999252 27.787997 72.441969 0.725681 0.353819 -1.144682 0.044272 -0.057235 -0.057232 0.092257 0.048254 0.048252 -0.035433 -0.085436 0.085444 -0.104633 0.040720 0.063913 9.708785 8.212035 2.699501 2.699355 10.457418 4.778775 10.456902 -0.000020 16 O 15.618863 6.960709 6.960336 -0.493110 40.304126 0.53995715E+03 0.12996564E+05 9.390352 7.256645 0.167323 2.114018 0.996484 27.077713 71.260689 0.695814 0.365716 -1.133530 -0.011999 -0.023485 -0.023484 0.035313 -0.000644 -0.000643 -0.010983 -0.144421 0.144423 -0.096287 0.037163 0.059124 10.926175 8.291371 1.328963 1.328892 12.243933 6.626187 12.243220 -0.000018 17 O 12.830688 6.355154 6.354813 -0.474855 31.961871 0.46374631E+03 0.10706844E+05 7.900658 6.583011 0.466201 2.208224 0.998379 26.467594 67.419404 0.757051 0.350429 -1.149840 -0.006469 -0.034463 -0.034461 0.049165 -0.059029 -0.059026 -0.002585 -0.061925 0.061926 -0.100207 0.023227 0.076980 8.840873 9.618051 -3.154064 -3.153894 8.452452 3.121782 8.452116 -0.000033 18 O 5.247528 4.876142 4.875881 -0.505006 35.195774 0.48956107E+03 0.11485718E+05 8.547367 6.854836 0.131629 2.106912 0.997428 26.661399 69.023111 0.725331 0.359930 -1.139316 -0.102857 0.029167 0.029166 0.110819 -0.005968 -0.005968 0.001542 -0.140212 0.140211 -0.093975 0.045195 0.048780 9.835660 6.863441 -1.185337 -1.185274 11.322068 5.560098 11.321471 -0.000037 19 O 7.683156 5.438103 5.437812 -0.579098 36.040073 0.52289728E+03 0.12465973E+05 8.582426 7.023502 0.281489 2.124076 0.999211 27.759909 72.339541 0.726230 0.353771 -1.144754 0.043911 0.057219 0.057216 0.092065 -0.048152 -0.048150 -0.034843 -0.086764 0.086772 -0.104759 0.040995 0.063765 9.695375 8.201703 -2.695948 -2.695803 10.442467 4.770628 10.441956 -0.000021 20 O 6.957724 6.962765 0.962971 -0.495191 40.406251 0.53672172E+03 0.12900667E+05 9.396601 7.232846 0.184212 2.118263 0.996499 27.099776 71.293813 0.697176 0.365511 -1.133568 0.018246 -0.020059 0.020229 0.033831 0.010998 -0.010677 0.012103 -0.152206 0.152736 -0.103215 0.040332 0.062883 10.973334 8.180938 -0.897302 0.897241 12.369235 -6.745963 12.369829 -0.000019 21 O 9.728951 6.366786 1.558982 -0.478676 32.261332 0.48024949E+03 0.11177689E+05 7.944560 6.692076 0.466114 2.201880 0.998466 26.750740 68.265737 0.752549 0.349692 -1.151220 0.007979 -0.034115 0.034385 0.049090 0.062358 -0.062626 -0.003062 -0.044995 0.045633 -0.097601 0.011988 0.085613 8.844453 9.660719 3.059235 -3.059234 8.436266 -3.024466 8.436373 -0.000032 22 O 6.389919 5.440323 2.485495 -0.579233 36.253262 0.51377122E+03 0.12204024E+05 8.621886 6.973209 0.256204 2.117816 0.999235 27.660407 72.131130 0.726517 0.354917 -1.142946 -0.037260 0.055072 -0.055681 0.086727 0.041886 -0.042478 0.038069 -0.094253 0.095887 -0.100837 0.031206 0.069632 9.793602 8.251161 2.758921 -2.759096 10.564780 -4.906068 10.564863 -0.000022 23 O 8.800123 4.863364 3.062484 -0.495876 35.334484 0.49855678E+03 0.11745665E+05 8.577942 6.920053 0.076039 2.088157 0.997191 26.710081 69.207472 0.721785 0.360193 -1.139541 0.101833 0.026895 -0.026575 0.108625 0.005700 -0.006153 -0.005252 -0.147538 0.145879 -0.098543 0.043776 0.054767 9.850556 6.868364 1.176478 -1.176236 11.341813 -5.511822 11.341490 -0.000033 24 O 6.957724 0.963344 6.962713 -0.495191 40.406229 0.53672140E+03 0.12900658E+05 9.396598 7.232845 0.184212 2.118263 0.996499 27.099768 71.293786 0.697176 0.365511 -1.133568 0.018246 0.020228 -0.020060 0.033831 -0.010676 0.010999 0.012103 -0.152472 0.151937 -0.103215 0.040331 0.062883 10.973330 8.180935 0.897192 -0.897350 12.369103 -6.745960 12.369952 -0.000018 25 O 9.728951 1.559323 6.366702 -0.478676 32.261306 0.48024903E+03 0.11177676E+05 7.944555 6.692072 0.466116 2.201880 0.998466 26.750734 68.265708 0.752550 0.349692 -1.151220 0.007979 0.034383 -0.034116 0.049090 -0.062623 0.062361 -0.003062 -0.045314 0.044677 -0.097601 0.011989 0.085613 8.844447 9.660712 -3.059068 3.059395 8.436045 -3.024463 8.436583 -0.000033 26 O 6.389919 2.485786 5.440189 -0.579232 36.253229 0.51377070E+03 0.12204009E+05 8.621879 6.973204 0.256205 2.117817 0.999235 27.660398 72.131088 0.726518 0.354917 -1.142946 -0.037260 -0.055677 0.055075 0.086727 -0.042476 0.041889 0.038069 -0.095074 0.093423 -0.100837 0.031206 0.069632 9.793594 8.251156 -2.758944 2.759069 10.564324 -4.906063 10.565302 -0.000022 27 O 8.800123 3.062745 4.863200 -0.495876 35.334473 0.49855658E+03 0.11745659E+05 8.577939 6.920051 0.076040 2.088158 0.997191 26.710079 69.207458 0.721785 0.360193 -1.139541 0.101832 -0.026574 0.026896 0.108625 -0.006153 0.005701 -0.005252 -0.146708 0.148369 -0.098543 0.043776 0.054767 9.850552 6.868361 -1.176172 1.176540 11.340899 -5.511820 11.342397 -0.000034 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is -0.000398 The total net atomic charge of the unit cell is 0.000000 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= 10803 The rms potential error without charges in kcal/mol is= 10.64999 The rms potential error with partial charges in kcal/mol is= 0.54420 The RRMSE value at monopole order= 0.05110 The rms potential error with partial charges and cloud penetration in kcal/mol is= 0.54705 The RRMSE value at monopole order with cloud penetration is= 0.05137 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 1.74371 The RRMSE value at dipole order= 0.16373 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 1.74360 The RRMSE value at dipole order with cloud penetration= 0.16372 ****************************************************** 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.