46 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 5.643700 0.000000 0.000000 }, { -0.939353 9.102358 0.000000 }, { 0.000000 0.000000 12.835700 }] Cu -0.436893 4.909448 1.434004 1.004146 Cu 4.671564 8.744089 7.851854 1.004149 Cu 5.141240 4.192910 11.401696 1.004146 Cu 0.032783 0.358269 4.983846 1.004147 Cu 2.821850 0.000000 6.417850 0.979458 Cu 2.352174 4.551179 0.000000 0.979463 H 3.597038 7.636878 5.994272 0.502989 H 0.637633 6.016659 12.412122 0.502990 H 1.107309 1.465480 6.841428 0.502988 H 4.066714 3.085699 0.423578 0.502991 C 1.356952 6.905049 2.713852 0.200875 C 1.787789 7.832579 3.742762 0.178176 C 3.094417 7.962743 3.118048 0.176715 C 2.694143 6.985150 2.085545 0.205484 C 2.877719 6.748488 9.131702 0.200878 C 2.446882 5.820958 10.160612 0.178179 C 1.140253 5.690794 9.535898 0.176717 C 1.540527 6.668387 8.503395 0.205485 C 3.347395 2.197309 10.121848 0.200877 C 2.916558 1.269779 9.092938 0.178178 C 1.609930 1.139615 9.717652 0.176717 C 2.010204 2.117208 10.750155 0.205483 C 1.826628 2.353870 3.703998 0.200876 C 2.257465 3.281400 2.675088 0.178178 C 3.564094 3.411564 3.299802 0.176715 C 3.163820 2.433971 4.332305 0.205482 O 0.270270 6.322498 2.540442 -0.403135 O 1.188772 8.277684 4.774495 -0.473477 O 4.141510 8.628125 3.325987 -0.407521 O 3.259472 6.434457 1.117861 -0.469647 O 3.687980 8.336122 6.198360 -1.004338 O 3.964400 7.331039 8.958292 -0.403135 O 3.045899 5.375853 11.192345 -0.473484 O 0.093160 5.025412 9.743837 -0.407523 O 0.975199 7.219080 7.535711 -0.469645 O 0.546691 5.317415 12.616210 -1.004336 O 4.434077 2.779860 10.295258 -0.403135 O 3.515575 0.824674 8.061205 -0.473480 O 0.562837 0.474233 9.509713 -0.407523 O 1.444875 2.667901 11.717839 -0.469648 O 1.016367 0.766236 6.637340 -1.004338 O 0.739947 1.771319 3.877408 -0.403135 O 1.658448 3.726505 1.643355 -0.473481 O 4.611187 4.076946 3.091863 -0.407522 O 3.729148 1.883278 5.299989 -0.469643 O 4.157656 3.784943 0.219490 -1.004336 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 Cu -0.436893 4.909448 1.434004 1.004146 50.840899 0.86258205E+03 0.22320673E+05 11.587385 9.962466 1.304484 2.392008 0.997889 36.920124 87.051548 0.548573 0.431484 -1.137366 0.005369 -0.007342 -0.046587 0.047466 0.053221 -0.005526 0.033370 -0.026697 0.286357 -0.105746 0.001869 0.103877 12.932853 13.791067 2.225440 0.059235 10.674510 1.440463 14.332983 0.689974 2 Cu 4.671564 8.744089 7.851854 1.004149 50.840613 0.86257614E+03 0.22320475E+05 11.587326 9.962419 1.304521 2.392020 0.997889 36.920065 87.051228 0.548576 0.431483 -1.137367 -0.005369 0.007343 -0.046587 0.047466 0.053228 0.005528 -0.033371 -0.026698 0.286370 -0.105756 0.001874 0.103882 12.932784 13.790986 2.225430 -0.059233 10.674457 -1.440456 14.332908 0.689993 3 Cu 5.141240 4.192910 11.401696 1.004146 50.840876 0.86258174E+03 0.22320658E+05 11.587366 9.962452 1.304505 2.392014 0.997889 36.920160 87.051549 0.548575 0.431483 -1.137367 -0.005369 0.007342 0.046587 0.047467 0.053224 -0.005527 0.033371 -0.026697 0.286363 -0.105750 0.001871 0.103880 12.932830 13.791040 2.225433 0.059233 10.674491 1.440460 14.332959 0.689988 4 Cu 0.032783 0.358269 4.983846 1.004147 50.840654 0.86257690E+03 0.22320504E+05 11.587345 9.962433 1.304494 2.392012 0.997889 36.920045 87.051257 0.548575 0.431484 -1.137367 0.005369 -0.007343 0.046586 0.047466 0.053225 0.005528 -0.033369 -0.026699 0.286361 -0.105751 0.001872 0.103878 12.932807 13.791012 2.225437 -0.059234 10.674476 -1.440459 14.332932 0.689975 5 Cu 2.821850 0.000000 6.417850 0.979458 55.167286 0.96279758E+03 0.25652967E+05 12.329029 10.578860 1.132207 2.326295 0.996245 37.955103 91.331534 0.527387 0.435887 -1.132494 -0.000000 -0.000000 0.000001 0.000001 -0.037015 0.028980 0.071104 0.168287 -0.187430 -0.137499 0.013127 0.124372 14.058785 14.083163 -0.828072 0.159931 10.431031 1.747792 17.662161 0.714604 6 Cu 2.352174 4.551179 0.000000 0.979463 55.167089 0.96279345E+03 0.25652814E+05 12.328961 10.578805 1.132258 2.326311 0.996245 37.955094 91.331261 0.527391 0.435884 -1.132496 0.000000 -0.000000 -0.000000 0.000000 -0.037021 -0.028981 -0.071108 0.168312 -0.187449 -0.137511 0.013122 0.124389 14.058704 14.083085 -0.828065 -0.159936 10.430976 -1.747785 17.662052 0.714608 7 H 3.597038 7.636878 5.994272 0.502989 0.246618 0.12984475E+01 0.83606891E+01 0.752479 0.754509 -1.404116 2.496940 0.999887 1.642961 4.146279 0.578566 1.644127 -0.644396 -0.000771 -0.028911 -0.006713 0.029690 0.000509 -0.000082 0.004223 -0.021753 -0.020136 -0.007709 -0.007353 0.015062 0.751694 0.719546 0.011203 0.006173 0.788492 0.025694 0.747044 0.002079 8 H 0.637633 6.016659 12.412122 0.502990 0.246619 0.12984506E+01 0.83607131E+01 0.752479 0.754509 -1.404114 2.496941 0.999887 1.642962 4.146280 0.578567 1.644123 -0.644396 0.000770 0.028911 -0.006713 0.029691 0.000509 0.000082 -0.004223 -0.021754 -0.020136 -0.007709 -0.007354 0.015063 0.751694 0.719546 0.011203 -0.006173 0.788492 -0.025694 0.747044 0.002078 9 H 1.107309 1.465480 6.841428 0.502988 0.246618 0.12984494E+01 0.83607037E+01 0.752479 0.754509 -1.404116 2.496940 0.999887 1.642962 4.146280 0.578567 1.644125 -0.644396 0.000771 0.028911 0.006713 0.029691 0.000509 -0.000082 0.004223 -0.021754 -0.020136 -0.007709 -0.007354 0.015062 0.751694 0.719547 0.011203 0.006173 0.788492 0.025694 0.747044 0.002079 10 H 4.066714 3.085699 0.423578 0.502991 0.246619 0.12984507E+01 0.83607131E+01 0.752478 0.754508 -1.404114 2.496941 0.999887 1.642962 4.146279 0.578568 1.644122 -0.644397 -0.000770 -0.028911 0.006713 0.029691 0.000509 0.000082 -0.004223 -0.021754 -0.020136 -0.007709 -0.007354 0.015063 0.751694 0.719546 0.011203 -0.006173 0.788491 -0.025694 0.747044 0.002078 11 C 1.356952 6.905049 2.713852 0.200875 35.718806 0.35502594E+03 0.79128285E+04 9.347656 6.351477 0.295027 2.116304 0.999663 25.408990 70.492007 0.644932 0.426109 -1.060990 -0.121285 -0.053798 -0.014946 0.133520 -0.073019 -0.010939 -0.057331 -0.083014 0.122629 -0.114571 0.014049 0.100522 11.288651 15.008504 5.225638 1.739663 10.338848 4.166728 8.518602 0.012821 12 C 1.787789 7.832579 3.742762 0.178176 37.400121 0.37257679E+03 0.84175640E+04 9.671115 6.521111 0.222972 2.086971 0.999581 26.007337 73.005209 0.633398 0.428015 -1.058198 -0.079460 0.050496 0.115155 0.148743 0.000603 0.048628 -0.073582 -0.031192 -0.125644 -0.102863 0.013980 0.088883 11.785303 10.414117 -0.687603 -3.460124 9.944184 6.681464 14.997606 0.014160 13 C 3.094417 7.962743 3.118048 0.176715 36.319975 0.37254444E+03 0.83938993E+04 9.404043 6.484103 0.326627 2.118529 0.999729 25.850599 71.828409 0.642344 0.423207 -1.064067 0.121225 0.060577 0.003611 0.135566 -0.070116 -0.017117 -0.057593 -0.062454 0.118387 -0.111241 0.018361 0.092880 11.220675 14.680961 5.264867 1.471477 10.459696 3.977686 8.521367 0.008027 14 C 2.694143 6.985150 2.085545 0.205484 35.993807 0.36676973E+03 0.82355178E+04 9.382257 6.452550 0.177129 2.072545 0.999403 25.695489 71.386732 0.640779 0.425697 -1.061999 0.068926 -0.036445 -0.099312 0.126261 0.016470 0.053220 -0.098399 -0.022247 -0.069261 -0.123339 0.018080 0.105259 11.241459 10.011616 -1.288935 -3.565894 10.233470 6.521324 13.479291 0.011756 15 C 2.877719 6.748488 9.131702 0.200878 35.718702 0.35502479E+03 0.79127973E+04 9.347645 6.351472 0.295020 2.116303 0.999663 25.408943 70.491876 0.644931 0.426110 -1.060990 0.121285 0.053798 -0.014946 0.133521 -0.073020 0.010937 0.057334 -0.083015 0.122629 -0.114572 0.014046 0.100526 11.288635 15.008476 5.225627 -1.739660 10.338835 -4.166724 8.518594 0.012818 16 C 2.446882 5.820958 10.160612 0.178179 37.400039 0.37257592E+03 0.84175394E+04 9.671102 6.521104 0.222968 2.086970 0.999581 26.007301 73.005085 0.633398 0.428015 -1.058198 0.079461 -0.050496 0.115155 0.148744 0.000602 -0.048628 0.073584 -0.031196 -0.125641 -0.102862 0.013977 0.088886 11.785285 10.414104 -0.687602 3.460118 9.944170 -6.681453 14.997583 0.014158 17 C 1.140253 5.690794 9.535898 0.176717 36.319979 0.37254451E+03 0.83939019E+04 9.404049 6.484107 0.326623 2.118528 0.999729 25.850591 71.828406 0.642343 0.423208 -1.064066 -0.121226 -0.060579 0.003611 0.135568 -0.070117 0.017115 0.057595 -0.062456 0.118385 -0.111242 0.018358 0.092884 11.220680 14.680966 5.264868 -1.471480 10.459700 -3.977690 8.521374 0.008024 18 C 1.540527 6.668387 8.503395 0.205485 35.993776 0.36676940E+03 0.82355090E+04 9.382257 6.452550 0.177127 2.072545 0.999403 25.695469 71.386687 0.640778 0.425697 -1.061999 -0.068925 0.036445 -0.099313 0.126262 0.016469 -0.053221 0.098400 -0.022249 -0.069259 -0.123339 0.018078 0.105261 11.241458 10.011608 -1.288932 3.565888 10.233471 -6.521326 13.479295 0.011758 19 C 3.347395 2.197309 10.121848 0.200877 35.718754 0.35502537E+03 0.79128129E+04 9.347651 6.351475 0.295023 2.116303 0.999663 25.408963 70.491925 0.644932 0.426109 -1.060990 0.121285 0.053798 0.014946 0.133521 -0.073019 -0.010938 -0.057333 -0.083015 0.122628 -0.114571 0.014047 0.100525 11.288643 15.008491 5.225631 1.739660 10.338838 4.166725 8.518599 0.012819 20 C 2.916558 1.269779 9.092938 0.178178 37.400062 0.37257613E+03 0.84175451E+04 9.671104 6.521105 0.222969 2.086971 0.999581 26.007312 73.005115 0.633399 0.428015 -1.058198 0.079461 -0.050496 -0.115155 0.148743 0.000603 0.048627 -0.073583 -0.031194 -0.125642 -0.102862 0.013978 0.088884 11.785289 10.414105 -0.687603 -3.460121 9.944171 6.681455 14.997592 0.014156 21 C 1.609930 1.139615 9.717652 0.176717 36.319934 0.37254395E+03 0.83938861E+04 9.404040 6.484101 0.326624 2.118528 0.999729 25.850577 71.828349 0.642343 0.423207 -1.064067 -0.121226 -0.060578 -0.003611 0.135567 -0.070117 -0.017116 -0.057595 -0.062456 0.118387 -0.111242 0.018359 0.092883 11.220670 14.680951 5.264862 1.471475 10.459690 3.977685 8.521367 0.008022 22 C 2.010204 2.117208 10.750155 0.205483 35.993782 0.36676944E+03 0.82355096E+04 9.382254 6.452548 0.177127 2.072544 0.999403 25.695479 71.386699 0.640779 0.425697 -1.061999 -0.068925 0.036446 0.099313 0.126262 0.016469 0.053220 -0.098399 -0.022248 -0.069260 -0.123339 0.018079 0.105260 11.241455 10.011610 -1.288935 -3.565893 10.233465 6.521321 13.479289 0.011753 23 C 1.826628 2.353870 3.703998 0.200876 35.718752 0.35502529E+03 0.79128114E+04 9.347653 6.351475 0.295020 2.116303 0.999663 25.408967 70.491962 0.644931 0.426109 -1.060990 -0.121285 -0.053797 0.014946 0.133520 -0.073019 0.010939 0.057332 -0.083014 0.122629 -0.114571 0.014047 0.100523 11.288646 15.008493 5.225635 -1.739664 10.338845 -4.166728 8.518600 0.012825 24 C 2.257465 3.281400 2.675088 0.178178 37.400123 0.37257680E+03 0.84175652E+04 9.671119 6.521113 0.222966 2.086969 0.999581 26.007339 73.005246 0.633398 0.428015 -1.058198 -0.079461 0.050496 -0.115155 0.148743 0.000602 -0.048628 0.073583 -0.031195 -0.125642 -0.102863 0.013978 0.088885 11.785308 10.414124 -0.687603 3.460124 9.944189 -6.681467 14.997610 0.014161 25 C 3.564094 3.411564 3.299802 0.176715 36.320052 0.37254530E+03 0.83939243E+04 9.404060 6.484112 0.326623 2.118528 0.999729 25.850627 71.828533 0.642343 0.423207 -1.064067 0.121226 0.060578 -0.003611 0.135567 -0.070116 0.017116 0.057594 -0.062455 0.118385 -0.111241 0.018360 0.092882 11.220695 14.680988 5.264877 -1.471484 10.459714 -3.977696 8.521384 0.008027 26 C 3.163820 2.433971 4.332305 0.205482 35.993860 0.36677027E+03 0.82355342E+04 9.382274 6.452560 0.177124 2.072543 0.999403 25.695503 71.386833 0.640777 0.425698 -1.061998 0.068925 -0.036445 0.099313 0.126262 0.016469 -0.053221 0.098400 -0.022248 -0.069261 -0.123340 0.018079 0.105261 11.241480 10.011628 -1.288935 3.565896 10.233492 -6.521341 13.479321 0.011762 27 O 0.270270 6.322498 2.540442 -0.403135 38.773450 0.49319120E+03 0.11615979E+05 9.173840 6.963349 0.240300 2.152184 0.997672 26.044289 68.009023 0.705364 0.368682 -1.130182 0.077192 0.060955 0.030698 0.103036 0.020713 0.031624 -0.026384 -0.010235 -0.069989 -0.058238 0.025141 0.033097 10.662349 14.156910 5.558620 2.864666 10.852779 3.178668 6.977359 0.053781 28 O 1.188772 8.277684 4.774495 -0.473477 44.180762 0.59133450E+03 0.14595127E+05 10.043681 7.650435 0.084174 2.073020 0.997421 27.812730 74.700150 0.668592 0.371168 -1.126651 0.048693 -0.063477 -0.088268 0.119129 -0.021742 -0.026576 0.010923 -0.049809 0.156279 -0.063141 0.000528 0.062614 11.805676 9.357358 -2.303148 -3.148703 9.259167 5.676102 16.800503 0.053393 29 O 4.141510 8.628125 3.325987 -0.407521 34.550384 0.46445539E+03 0.10778598E+05 8.453239 6.727778 0.361336 2.186264 0.998321 26.082456 67.655587 0.722200 0.365452 -1.132422 -0.071678 -0.058299 -0.047590 0.103930 0.034370 0.035246 -0.012153 -0.001970 -0.050692 -0.056583 0.008666 0.047917 9.519184 12.434982 4.632239 2.595751 9.142559 2.383199 6.980012 0.062115 30 O 3.259472 6.434457 1.117861 -0.469647 35.917809 0.50088659E+03 0.11833124E+05 8.627726 6.957801 0.546193 2.217595 0.999152 27.261574 71.102314 0.715336 0.362440 -1.135963 -0.034426 0.087558 0.051187 0.107106 -0.040504 -0.029432 -0.006585 -0.065703 0.159055 -0.084945 0.024423 0.060523 9.744004 8.000769 -2.225283 -2.740111 9.134941 4.799596 12.096301 0.019272 31 O 3.687980 8.336122 6.198360 -1.004338 46.252958 0.91040844E+03 0.25161335E+05 10.589346 9.590124 -0.387892 1.840979 0.997551 34.651863 100.181429 0.585013 0.378829 -1.115062 0.023999 0.026083 0.017795 0.039660 0.005343 -0.001664 0.038000 -0.121090 -0.186299 -0.071175 -0.029480 0.100656 11.420509 12.713176 0.264651 -0.064000 8.636574 -0.294525 12.911777 0.115333 32 O 3.964400 7.331039 8.958292 -0.403135 38.773471 0.49319162E+03 0.11615991E+05 9.173836 6.963347 0.240305 2.152185 0.997672 26.044322 68.009085 0.705365 0.368682 -1.130183 -0.077193 -0.060955 0.030697 0.103037 0.020714 -0.031626 0.026385 -0.010235 -0.069990 -0.058241 0.025142 0.033099 10.662342 14.156896 5.558615 -2.864664 10.852773 -3.178667 6.977358 0.053776 33 O 3.045899 5.375853 11.192345 -0.473484 44.181087 0.59133994E+03 0.14595294E+05 10.043722 7.650465 0.084173 2.073018 0.997421 27.812867 74.700585 0.668591 0.371167 -1.126651 -0.048694 0.063477 -0.088267 0.119129 -0.021744 0.026578 -0.010922 -0.049813 0.156285 -0.063146 0.000529 0.062617 11.805725 9.357399 -2.303159 3.148717 9.259204 -5.676129 16.800573 0.053377 34 O 0.093160 5.025412 9.743837 -0.407523 34.550432 0.46445636E+03 0.10778624E+05 8.453233 6.727773 0.361339 2.186264 0.998321 26.082523 67.655712 0.722202 0.365451 -1.132423 0.071679 0.058300 -0.047591 0.103931 0.034372 -0.035247 0.012153 -0.001966 -0.050698 -0.056585 0.008665 0.047920 9.519175 12.434969 4.632232 -2.595751 9.142548 -2.383197 6.980009 0.062107 35 O 0.975199 7.219080 7.535711 -0.469645 35.917778 0.50088608E+03 0.11833108E+05 8.627717 6.957794 0.546189 2.217595 0.999152 27.261578 71.102296 0.715337 0.362439 -1.135963 0.034429 -0.087556 0.051188 0.107106 -0.040505 0.029432 0.006582 -0.065703 0.159057 -0.084946 0.024422 0.060524 9.743993 8.000753 -2.225276 2.740103 9.134933 -4.799593 12.096292 0.019274 36 O 0.546691 5.317415 12.616210 -1.004336 46.252996 0.91040928E+03 0.25161361E+05 10.589344 9.590122 -0.387890 1.840980 0.997551 34.651894 100.181486 0.585013 0.378829 -1.115063 -0.023997 -0.026085 0.017795 0.039661 0.005341 0.001664 -0.038001 -0.121093 -0.186305 -0.071177 -0.029481 0.100658 11.420507 12.713172 0.264650 0.063998 8.636571 0.294522 12.911778 0.115324 37 O 4.434077 2.779860 10.295258 -0.403135 38.773442 0.49319129E+03 0.11615980E+05 9.173830 6.963343 0.240305 2.152185 0.997672 26.044309 68.009030 0.705365 0.368682 -1.130183 -0.077192 -0.060955 -0.030698 0.103037 0.020714 0.031625 -0.026385 -0.010234 -0.069990 -0.058240 0.025142 0.033098 10.662335 14.156891 5.558610 2.864661 10.852763 3.178663 6.977352 0.053774 38 O 3.515575 0.824674 8.061205 -0.473480 44.180909 0.59133694E+03 0.14595202E+05 10.043700 7.650448 0.084175 2.073020 0.997421 27.812792 74.700349 0.668592 0.371168 -1.126651 -0.048694 0.063477 0.088268 0.119129 -0.021742 -0.026576 0.010923 -0.049811 0.156281 -0.063143 0.000528 0.062614 11.805699 9.357375 -2.303152 -3.148709 9.259183 5.676114 16.800540 0.053386 39 O 0.562837 0.474233 9.509713 -0.407523 34.550427 0.46445625E+03 0.10778621E+05 8.453235 6.727775 0.361341 2.186265 0.998322 26.082511 67.655694 0.722201 0.365451 -1.132423 0.071679 0.058299 0.047590 0.103930 0.034371 0.035247 -0.012153 -0.001968 -0.050695 -0.056584 0.008665 0.047919 9.519179 12.434973 4.632235 2.595750 9.142552 2.383197 6.980010 0.062105 40 O 1.444875 2.667901 11.717839 -0.469648 35.917918 0.50088851E+03 0.11833180E+05 8.627742 6.957813 0.546191 2.217594 0.999152 27.261626 71.102484 0.715336 0.362440 -1.135963 0.034427 -0.087557 -0.051188 0.107106 -0.040504 -0.029432 -0.006584 -0.065703 0.159056 -0.084946 0.024423 0.060523 9.744022 8.000783 -2.225287 -2.740116 9.134957 4.799607 12.096325 0.019268 41 O 1.016367 0.766236 6.637340 -1.004338 46.252943 0.91040810E+03 0.25161323E+05 10.589344 9.590122 -0.387894 1.840979 0.997551 34.651859 100.181412 0.585013 0.378829 -1.115062 -0.023999 -0.026083 -0.017794 0.039660 0.005343 -0.001663 0.038000 -0.121091 -0.186300 -0.071175 -0.029481 0.100656 11.420506 12.713173 0.264651 -0.063998 8.636571 -0.294525 12.911774 0.115332 42 O 0.739947 1.771319 3.877408 -0.403135 38.773450 0.49319104E+03 0.11615976E+05 9.173846 6.963353 0.240297 2.152183 0.997672 26.044280 68.009030 0.705363 0.368683 -1.130182 0.077192 0.060955 -0.030697 0.103036 0.020713 -0.031625 0.026385 -0.010237 -0.069989 -0.058240 0.025142 0.033098 10.662356 14.156917 5.558626 -2.864669 10.852787 -3.178672 6.977365 0.053784 43 O 1.658448 3.726505 1.643355 -0.473481 44.181056 0.59133936E+03 0.14595277E+05 10.043721 7.650464 0.084168 2.073017 0.997421 27.812844 74.700536 0.668591 0.371168 -1.126651 0.048693 -0.063477 0.088267 0.119128 -0.021743 0.026578 -0.010922 -0.049811 0.156284 -0.063145 0.000529 0.062616 11.805725 9.357401 -2.303160 3.148716 9.259204 -5.676128 16.800569 0.053382 44 O 4.611187 4.076946 3.091863 -0.407522 34.550445 0.46445640E+03 0.10778626E+05 8.453241 6.727779 0.361335 2.186263 0.998321 26.082504 67.655698 0.722201 0.365451 -1.132423 -0.071679 -0.058300 0.047590 0.103931 0.034371 -0.035247 0.012152 -0.001967 -0.050698 -0.056583 0.008664 0.047920 9.519187 12.434986 4.632241 -2.595755 9.142559 -2.383201 6.980015 0.062115 45 O 3.729148 1.883278 5.299989 -0.469643 35.917721 0.50088496E+03 0.11833076E+05 8.627712 6.957789 0.546186 2.217594 0.999152 27.261537 71.102185 0.715337 0.362440 -1.135963 -0.034427 0.087557 -0.051187 0.107105 -0.040505 0.029432 0.006583 -0.065701 0.159056 -0.084945 0.024422 0.060523 9.743987 8.000749 -2.225275 2.740102 9.134927 -4.799590 12.096286 0.019277 46 O 4.157656 3.784943 0.219490 -1.004336 46.253022 0.91040989E+03 0.25161383E+05 10.589350 9.590126 -0.387890 1.840980 0.997551 34.651905 100.181538 0.585013 0.378829 -1.115063 0.023997 0.026086 -0.017795 0.039661 0.005341 0.001664 -0.038001 -0.121093 -0.186304 -0.071177 -0.029481 0.100658 11.420514 12.713182 0.264650 0.064000 8.636574 0.294523 12.911785 0.115324 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 5.599999 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= 8384 The rms potential error without charges in kcal/mol is= 5.00840 The rms potential error with partial charges in kcal/mol is= 0.59526 The RRMSE value at monopole order= 0.11885 The rms potential error with partial charges and cloud penetration in kcal/mol is= 0.60592 The RRMSE value at monopole order with cloud penetration is= 0.12098 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.57575 The RRMSE value at dipole order= 0.11496 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.56027 The RRMSE value at dipole order with cloud penetration= 0.11187 ****************************************************** 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.