34 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 9.479000 0.000000 0.000000 }, { 1.120840 9.412500 0.000000 }, { 0.388302 0.344806 16.378670 }] Zn 0.194151 0.172403 8.189335 0.989918 Zn 0.000000 0.000000 0.000000 0.989917 Cu 2.038789 4.806605 8.223075 0.373692 Cu 5.780031 8.128772 -0.033740 0.373687 Cu 8.949353 4.950701 8.155595 0.373687 Cu 4.819809 1.283728 0.033740 0.373688 Cu 4.454102 6.245331 12.284003 0.168115 Cu 6.534040 3.511975 4.094668 0.168114 Cu 4.543209 5.753938 4.094668 0.179719 Cu 6.444933 4.003368 12.284003 0.179719 C 3.573653 5.597507 10.814836 -0.040093 C 0.953170 3.162817 8.371138 0.040993 C 3.634001 5.167947 5.567110 -0.037842 C 5.201490 7.043002 13.753169 -0.040096 C 7.928958 9.357212 16.196867 0.040994 C 5.232599 6.587478 2.622225 -0.037840 C 7.414489 4.159799 5.563834 -0.040091 C 10.034972 6.594489 8.007532 0.040992 C 7.354141 4.589359 10.811560 -0.037840 C 5.786652 2.714304 2.625501 -0.040095 C 3.059184 0.400094 0.181803 0.040994 C 5.755543 3.169828 13.756445 -0.037840 N 3.016262 5.312982 9.863235 -0.305010 N 0.678557 2.080610 8.426826 -0.391947 N 3.045636 4.990594 6.531814 -0.308668 N 5.549927 7.562839 14.704770 -0.305006 N 9.036043 9.501934 16.141179 -0.391947 N 5.478279 7.150744 1.657521 -0.308667 N 7.971880 4.444324 6.515435 -0.305011 N 10.309585 7.676696 7.951844 -0.391946 N 7.942506 4.766712 9.846856 -0.308669 N 5.438215 2.194467 1.673900 -0.305005 N 1.952099 0.255372 0.237491 -0.391947 N 5.509863 2.606562 14.721149 -0.308668 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 0.194151 0.172403 8.189335 0.989918 97.020688 0.13513020E+04 0.39619131E+05 17.547590 12.163585 0.551312 2.060437 0.999796 42.615150 111.478411 0.508805 0.410584 -1.137060 0.000002 0.000000 -0.000000 0.000002 -0.111346 -0.015308 -0.055046 0.362533 0.401854 -0.287455 0.141684 0.145771 24.191134 12.743354 7.064790 0.400239 48.693863 1.580287 11.136185 0.000016 2 Zn 0.000000 0.000000 0.000000 0.989917 97.021637 0.13513155E+04 0.39619638E+05 17.547732 12.163669 0.551309 2.060436 0.999796 42.615190 111.478781 0.508802 0.410586 -1.137058 -0.000000 0.000000 -0.000000 0.000000 -0.065666 -0.056470 -0.008693 -0.404687 0.401857 -0.287454 0.141685 0.145769 24.191349 49.850714 2.646127 1.616539 11.587067 0.210573 11.136266 0.000015 3 Cu 2.038789 4.806605 8.223075 0.373692 114.393660 0.17548827E+04 0.55054725E+05 20.168040 14.549769 0.996351 2.101045 0.998350 53.032407 144.609591 0.431583 0.452372 -1.107235 0.115564 0.065306 -0.004740 0.132825 -0.046719 0.003111 -0.013269 -0.101251 -0.124695 -0.048744 -0.042300 0.091044 26.311482 27.837306 6.229729 -0.133497 22.682477 0.614501 28.414664 0.000004 4 Cu 5.780031 8.128772 -0.033740 0.373687 114.393878 0.17548867E+04 0.55054860E+05 20.168023 14.549753 0.996360 2.101048 0.998350 53.032558 144.609833 0.431585 0.452370 -1.107237 -0.078514 -0.107031 0.004740 0.132825 -0.057301 -0.012806 0.004654 0.076478 -0.124692 -0.048746 -0.042297 0.091043 26.311465 24.217485 6.660782 0.594414 26.302265 -0.205215 28.414645 0.000004 5 Cu 8.949353 4.950701 8.155595 0.373687 114.394361 0.17548954E+04 0.55055188E+05 20.168039 14.549761 0.996395 2.101056 0.998350 53.032767 144.610346 0.431586 0.452368 -1.107238 -0.115566 -0.065308 0.004739 0.132827 -0.046718 0.003110 -0.013269 -0.101246 -0.124689 -0.048743 -0.042298 0.091040 26.311487 27.837302 6.229744 -0.133498 22.682478 0.614502 28.414681 0.000008 6 Cu 4.819809 1.283728 0.033740 0.373688 114.393686 0.17548833E+04 0.55054732E+05 20.168011 14.549746 0.996356 2.101047 0.998350 53.032487 144.609644 0.431584 0.452370 -1.107237 0.078514 0.107031 -0.004740 0.132825 -0.057301 -0.012805 0.004654 0.076478 -0.124691 -0.048745 -0.042297 0.091043 26.311447 24.217468 6.660774 0.594406 26.302251 -0.205227 28.414622 0.000002 7 Cu 4.454102 6.245331 12.284003 0.168115 179.167340 0.23260011E+04 0.79299361E+05 27.537553 17.479610 0.238849 1.831128 0.998828 61.288689 181.607114 0.364722 0.492589 -1.070212 0.017911 -0.020170 0.000000 0.026975 0.000500 -0.109667 -0.097383 0.000117 -0.085584 -0.155134 0.013761 0.141373 38.869274 29.403427 8.135492 22.756667 27.465881 20.207585 59.738513 0.000015 8 Cu 6.534040 3.511975 4.094668 0.168114 179.167180 0.23259995E+04 0.79299280E+05 27.537513 17.479586 0.238854 1.831129 0.998828 61.288746 181.607153 0.364722 0.492588 -1.070213 -0.017911 0.020172 -0.000001 0.026976 0.000503 -0.109669 -0.097383 0.000120 -0.085581 -0.155133 0.013757 0.141376 38.869219 29.403392 8.135479 22.756640 27.465834 20.207549 59.738432 0.000015 9 Cu 4.543209 5.753938 4.094668 0.179719 169.654235 0.22489654E+04 0.75961707E+05 26.547718 17.127445 0.279086 1.845731 0.999002 60.592782 178.185424 0.370732 0.489141 -1.073059 0.016780 -0.018897 0.000001 0.025271 -0.015237 0.114542 0.101711 -0.003630 -0.069568 -0.166960 0.026939 0.140021 37.083809 27.178686 6.686831 -20.855274 25.586128 -18.519158 58.486612 0.000015 10 Cu 6.444933 4.003368 12.284003 0.179719 169.654183 0.22489639E+04 0.75961657E+05 26.547736 17.127457 0.279081 1.845730 0.999002 60.592689 178.185225 0.370732 0.489142 -1.073058 -0.016779 0.018897 -0.000000 0.025271 -0.015237 0.114543 0.101713 -0.003629 -0.069567 -0.166963 0.026939 0.140024 37.083839 27.178701 6.686838 -20.855290 25.586158 -18.519179 58.486656 0.000014 11 C 3.573653 5.597507 10.814836 -0.040093 57.445020 0.56896063E+03 0.14309962E+05 12.891138 8.164849 0.279927 2.019243 0.999934 31.885490 94.878089 0.554248 0.439385 -1.049787 -0.010217 -0.033597 -0.042395 0.055050 -0.020618 -0.107379 -0.047459 -0.022658 -0.259475 -0.162085 0.065456 0.096630 17.122286 15.300012 3.402821 11.770857 9.701993 5.987345 26.364852 0.000002 12 C 0.953170 3.162817 8.371138 0.040993 44.575353 0.52184306E+03 0.12786012E+05 10.901192 7.774755 0.194451 2.008117 0.999523 30.294847 87.661358 0.575501 0.434375 -1.057601 -0.027508 -0.111863 0.017763 0.116557 -0.081863 0.000681 0.009214 0.328622 0.426111 -0.254803 0.112486 0.142317 13.678952 10.060183 4.552414 -0.129056 24.088916 -0.656058 6.887758 0.000003 13 C 3.634001 5.167947 5.567110 -0.037842 56.490396 0.56529960E+03 0.14182201E+05 12.720902 8.115806 0.315915 2.030726 0.999936 31.741769 94.055234 0.558760 0.436934 -1.052202 -0.014372 -0.024700 0.048052 0.055907 -0.013676 0.115290 0.024584 -0.044897 -0.278023 -0.166928 0.072071 0.094857 16.799179 15.279072 2.461957 -11.869072 8.719418 -4.411144 26.399048 0.000002 14 C 5.201490 7.043002 13.753169 -0.040096 57.444793 0.56895799E+03 0.14309878E+05 12.891102 8.164829 0.279922 2.019243 0.999934 31.885426 94.877825 0.554249 0.439385 -1.049787 0.034567 0.006173 0.042393 0.055047 -0.022704 -0.059824 -0.101010 0.012332 -0.259479 -0.162083 0.065455 0.096628 17.122235 10.579320 3.964945 7.337156 14.422617 10.980272 26.364770 0.000002 15 C 7.928958 9.357212 16.196867 0.040994 44.575402 0.52184346E+03 0.12786027E+05 10.901204 7.774760 0.194447 2.008116 0.999523 30.294883 87.661522 0.575501 0.434375 -1.057601 0.114331 0.014088 -0.017763 0.116557 -0.040989 0.009229 -0.000413 -0.357881 0.426104 -0.254802 0.112487 0.142315 13.678973 24.961857 2.777942 -0.666714 9.187297 -0.050575 6.887765 0.000003 16 C 5.232599 6.587478 2.622225 -0.037840 56.490215 0.56529784E+03 0.14182144E+05 12.720874 8.115793 0.315920 2.030728 0.999936 31.741716 94.055013 0.558760 0.436934 -1.052202 0.026226 0.011350 -0.048053 0.055908 -0.018566 0.038044 0.111575 0.037218 -0.278022 -0.166929 0.072071 0.094857 16.799142 9.389260 3.163305 -5.783639 14.609176 -11.264177 26.398990 0.000003 17 C 7.414489 4.159799 5.563834 -0.040091 57.444990 0.56895992E+03 0.14309941E+05 12.891135 8.164846 0.279924 2.019243 0.999934 31.885477 94.878062 0.554248 0.439385 -1.049787 0.010217 0.033597 0.042395 0.055050 -0.020619 -0.107380 -0.047459 -0.022657 -0.259475 -0.162086 0.065455 0.096630 17.122283 15.300009 3.402822 11.770855 9.701992 5.987346 26.364846 0.000003 18 C 10.034972 6.594489 8.007532 0.040992 44.575552 0.52184570E+03 0.12786093E+05 10.901216 7.774769 0.194451 2.008116 0.999523 30.294943 87.661682 0.575501 0.434374 -1.057601 0.027509 0.111864 -0.017763 0.116558 -0.081865 0.000682 0.009213 0.328623 0.426106 -0.254803 0.112488 0.142315 13.678985 10.060208 4.552430 -0.129057 24.088975 -0.656060 6.887772 0.000003 19 C 7.354141 4.589359 10.811560 -0.037840 56.490209 0.56529742E+03 0.14182133E+05 12.720878 8.115793 0.315918 2.030728 0.999936 31.741704 94.055010 0.558760 0.436934 -1.052202 0.014372 0.024700 -0.048052 0.055908 -0.013677 0.115290 0.024583 -0.044897 -0.278022 -0.166928 0.072071 0.094857 16.799147 15.279039 2.461951 -11.869044 8.719404 -4.411135 26.398998 0.000005 20 C 5.786652 2.714304 2.625501 -0.040095 57.444696 0.56895723E+03 0.14309852E+05 12.891080 8.164817 0.279927 2.019245 0.999934 31.885408 94.877684 0.554250 0.439384 -1.049788 -0.034567 -0.006173 -0.042393 0.055047 -0.022703 -0.059824 -0.101010 0.012333 -0.259480 -0.162084 0.065455 0.096629 17.122205 10.579302 3.964936 7.337142 14.422588 10.980248 26.364725 0.000004 21 C 3.059184 0.400094 0.181803 0.040994 44.575363 0.52184295E+03 0.12786011E+05 10.901198 7.774756 0.194448 2.008116 0.999523 30.294867 87.661460 0.575501 0.434375 -1.057601 -0.114330 -0.014088 0.017763 0.116557 -0.040989 0.009229 -0.000413 -0.357880 0.426106 -0.254802 0.112487 0.142315 13.678964 24.961840 2.777939 -0.666717 9.187291 -0.050576 6.887761 0.000002 22 C 5.755543 3.169828 13.756445 -0.037840 56.490153 0.56529710E+03 0.14182121E+05 12.720864 8.115786 0.315923 2.030729 0.999936 31.741701 94.054953 0.558761 0.436934 -1.052202 -0.026226 -0.011349 0.048053 0.055908 -0.018566 0.038044 0.111575 0.037219 -0.278022 -0.166928 0.072071 0.094857 16.799126 9.389252 3.163304 -5.783633 14.609168 -11.264167 26.398957 0.000005 23 N 3.016262 5.312982 9.863235 -0.305010 55.629230 0.60337419E+03 0.15209191E+05 12.347286 8.171070 -0.032823 1.966138 0.998796 30.906431 88.393800 0.585577 0.414956 -1.078264 0.009957 -0.014378 -0.014611 0.022790 -0.028073 -0.076841 -0.039264 -0.014084 -0.145075 -0.115047 0.046992 0.068055 16.175115 14.646586 3.004786 10.901904 9.064526 5.034845 24.814233 0.000009 24 N 0.678557 2.080610 8.426826 -0.391947 50.088389 0.55785877E+03 0.13739593E+05 11.376402 7.747161 0.251471 2.060862 0.999296 30.613835 85.541944 0.616402 0.403452 -1.089762 0.005425 0.039733 0.016343 0.043304 -0.043184 0.004034 0.017080 0.185265 0.214181 -0.139362 0.066497 0.072864 14.729180 8.422207 4.461949 0.037933 28.723516 0.005921 7.041817 0.000005 25 N 3.045636 4.990594 6.531814 -0.308668 55.459129 0.60651986E+03 0.15298889E+05 12.290808 8.174203 -0.016801 1.969182 0.998898 30.957180 88.389998 0.587779 0.413121 -1.080128 0.007696 -0.002998 0.016046 0.018046 -0.024398 0.082647 0.030390 -0.031483 -0.154480 -0.118383 0.050538 0.067845 16.009911 14.840249 1.766376 -11.181625 8.062000 -3.008315 25.127482 0.000010 26 N 5.549927 7.562839 14.704770 -0.305006 55.629485 0.60337697E+03 0.15209283E+05 12.347339 8.171100 -0.032831 1.966134 0.998796 30.906479 88.394090 0.585575 0.414958 -1.078263 0.013100 -0.011593 0.014609 0.022791 -0.028939 -0.048072 -0.071656 0.000509 -0.145057 -0.115039 0.046989 0.068050 16.175192 9.848231 3.576199 6.288650 13.862987 10.230134 24.814356 0.000009 27 N 9.036043 9.501934 16.141179 -0.391947 50.088577 0.55786069E+03 0.13739657E+05 11.376445 7.747185 0.251466 2.060861 0.999295 30.613878 85.542213 0.616400 0.403453 -1.089761 -0.040096 -0.000690 -0.016343 0.043304 -0.020223 0.017437 0.001986 -0.200365 0.214180 -0.139361 0.066497 0.072864 14.729243 29.487602 1.953513 0.010366 7.658285 0.036967 7.041841 0.000006 28 N 5.478279 7.150744 1.657521 -0.308667 55.459238 0.60652139E+03 0.15298938E+05 12.290825 8.174215 -0.016802 1.969181 0.998898 30.957217 88.390146 0.587778 0.413121 -1.080128 0.002067 -0.007997 -0.016046 0.018048 -0.027413 0.039949 0.078474 0.019144 -0.154479 -0.118383 0.050538 0.067845 16.009935 8.571584 2.512853 -4.309385 14.330694 -10.747477 25.127527 0.000008 29 N 7.971880 4.444324 6.515435 -0.305011 55.629545 0.60337781E+03 0.15209305E+05 12.347327 8.171092 -0.032824 1.966136 0.998796 30.906533 88.394165 0.585577 0.414956 -1.078264 -0.009957 0.014379 0.014611 0.022790 -0.028074 -0.076842 -0.039264 -0.014084 -0.145075 -0.115048 0.046992 0.068055 16.175175 14.646637 3.004800 10.901950 9.064557 5.034870 24.814331 0.000007 30 N 10.309585 7.676696 7.951844 -0.391946 50.088571 0.55786084E+03 0.13739659E+05 11.376437 7.747182 0.251461 2.060859 0.999295 30.613878 85.542168 0.616401 0.403453 -1.089761 -0.005426 -0.039734 -0.016343 0.043305 -0.043184 0.004035 0.017080 0.185267 0.214177 -0.139362 0.066499 0.072863 14.729228 8.422233 4.461966 0.037933 28.723614 0.005921 7.041836 0.000005 31 N 7.942506 4.766712 9.846856 -0.308669 55.459515 0.60652458E+03 0.15299040E+05 12.290864 8.174236 -0.016805 1.969179 0.998898 30.957301 88.390461 0.587778 0.413121 -1.080128 -0.007696 0.002998 -0.016046 0.018047 -0.024399 0.082648 0.030390 -0.031484 -0.154481 -0.118384 0.050539 0.067846 16.009991 14.840319 1.766387 -11.181687 8.062035 -3.008334 25.127619 0.000006 32 N 5.438215 2.194467 1.673900 -0.305005 55.629340 0.60337543E+03 0.15209233E+05 12.347314 8.171087 -0.032829 1.966135 0.998796 30.906444 88.393924 0.585576 0.414957 -1.078263 -0.013100 0.011593 -0.014609 0.022791 -0.028938 -0.048072 -0.071656 0.000509 -0.145057 -0.115040 0.046989 0.068050 16.175155 9.848211 3.576187 6.288632 13.862955 10.230105 24.814300 0.000006 33 N 1.952099 0.255372 0.237491 -0.391947 50.088570 0.55786063E+03 0.13739655E+05 11.376444 7.747185 0.251466 2.060861 0.999295 30.613876 85.542204 0.616400 0.403453 -1.089761 0.040096 0.000689 0.016343 0.043304 -0.020223 0.017437 0.001987 -0.200365 0.214181 -0.139361 0.066497 0.072864 14.729241 29.487598 1.953512 0.010363 7.658284 0.036966 7.041840 0.000006 34 N 5.509863 2.606562 14.721149 -0.308668 55.459325 0.60652233E+03 0.15298969E+05 12.290845 8.174226 -0.016805 1.969180 0.998898 30.957229 88.390233 0.587778 0.413121 -1.080128 -0.002067 0.007997 0.016046 0.018048 -0.027412 0.039949 0.078473 0.019144 -0.154479 -0.118383 0.050538 0.067845 16.009962 8.571597 2.512860 -4.309395 14.330723 -10.747500 25.127566 0.000006 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 0.000226 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= 147742 The rms potential error without charges in kcal/mol is= 8.84705 The rms potential error with partial charges in kcal/mol is= 1.08396 The RRMSE value at monopole order= 0.12252 The rms potential error with partial charges and cloud penetration in kcal/mol is= 1.07305 The RRMSE value at monopole order with cloud penetration is= 0.12129 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.22850 The RRMSE value at dipole order= 0.02583 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.20122 The RRMSE value at dipole order with cloud penetration= 0.02274 ****************************************************** 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.