34 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 8.721000 0.000000 0.000000 }, { 0.000000 11.026000 0.000000 }, { 0.000000 0.000000 13.540000 }] Cd 0.000000 8.464440 0.000000 0.965518 Cd 4.360500 2.561560 6.770000 0.965519 Cd 4.360500 0.765976 1.387985 0.529185 Cd 4.360500 5.365582 11.707361 0.550543 Cd 0.000000 10.260024 8.157985 0.529183 Cd 0.000000 5.660418 4.937361 0.550544 C 6.178828 10.571729 0.888224 -0.004250 C 6.179701 6.414927 12.357958 -0.014215 C 6.902671 0.454271 7.658224 -0.004250 C 6.901799 4.611073 5.587958 -0.014215 C 1.818329 0.454271 7.658224 -0.004251 C 1.819201 4.611073 5.587958 -0.014215 C 2.542171 10.571729 0.888224 -0.004250 C 2.541299 6.414927 12.357958 -0.014216 C 0.000000 9.715009 10.282276 -0.002332 C 0.000000 6.793119 3.019420 -0.015662 C 4.360500 1.310991 3.512276 -0.002332 C 4.360500 4.232881 9.789420 -0.015661 C 4.360500 2.690344 0.242366 -0.169467 C 4.360500 3.593373 13.109428 -0.107621 C 0.000000 8.335656 7.012366 -0.169465 C 0.000000 7.432627 6.339428 -0.107625 N 7.057905 9.921195 0.622840 -0.290831 N 7.052673 6.998202 12.750618 -0.280445 N 6.023595 1.104805 7.392840 -0.290831 N 6.028827 4.027798 5.980618 -0.280445 N 2.697405 1.104805 7.392840 -0.290830 N 2.692173 4.027798 5.980618 -0.280445 N 1.663095 9.921195 0.622840 -0.290831 N 1.668327 6.998202 12.750618 -0.280445 N 0.000000 9.379818 11.353290 -0.284791 N 0.000000 7.346624 2.020168 -0.285887 N 4.360500 1.646182 4.583290 -0.284793 N 4.360500 3.679376 8.790168 -0.285888 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 0.000000 8.464440 0.000000 0.965518 239.912140 0.45669639E+04 0.17476071E+06 27.980457 20.474776 1.415628 2.134772 0.998708 77.142753 203.552768 0.464995 0.344225 -1.234464 0.000000 -0.001413 -0.000009 0.001413 0.000000 0.000000 0.000155 0.003725 0.019543 -0.005122 -0.001395 0.006517 34.614546 37.681799 -0.000001 -0.000000 31.853386 -0.770225 34.308453 0.113547 2 Cd 4.360500 2.561560 6.770000 0.965519 239.912105 0.45669616E+04 0.17476060E+06 27.980455 20.474771 1.415629 2.134773 0.998708 77.142734 203.552707 0.464995 0.344225 -1.234464 -0.000000 0.001413 -0.000010 0.001413 -0.000000 -0.000000 -0.000153 0.003723 0.019544 -0.005121 -0.001396 0.006517 34.614548 37.681796 0.000000 -0.000000 31.853389 0.770229 34.308458 0.113548 3 Cd 4.360500 0.765976 1.387985 0.529185 247.324408 0.56898649E+04 0.23201684E+06 28.963622 23.066853 1.228454 2.003788 0.998229 91.271843 255.689158 0.428334 0.350676 -1.218231 -0.000000 0.009950 -0.028570 0.030253 0.000001 0.000000 -0.046582 -0.061087 0.049720 -0.038830 -0.027254 0.066084 33.496327 31.254224 -0.000007 -0.000003 35.640811 1.740800 33.593945 0.167436 4 Cd 4.360500 5.365582 11.707361 0.550543 235.390873 0.52720244E+04 0.21115398E+06 28.058700 22.196104 1.208149 2.005740 0.997850 90.221768 251.405416 0.436392 0.350435 -1.217079 -0.000000 0.042349 -0.047207 0.063419 0.000001 0.000000 -0.161241 -0.159306 0.138038 -0.109999 -0.102659 0.212658 32.651640 31.883199 -0.000001 -0.000001 33.714057 5.177446 32.357662 0.199125 5 Cd 0.000000 10.260024 8.157985 0.529183 247.324800 0.56898778E+04 0.23201751E+06 28.963652 23.066881 1.228457 2.003788 0.998229 91.271935 255.689508 0.428334 0.350676 -1.218231 -0.000000 -0.009952 -0.028572 0.030255 -0.000000 -0.000000 0.046583 -0.061089 0.049710 -0.038830 -0.027255 0.066085 33.496358 31.254256 0.000000 -0.000000 35.640855 -1.740786 33.593962 0.167439 6 Cd 0.000000 5.660418 4.937361 0.550544 235.390767 0.52720194E+04 0.21115373E+06 28.058689 22.196090 1.208154 2.005741 0.997850 90.221744 251.405303 0.436392 0.350435 -1.217080 0.000000 -0.042349 -0.047204 0.063417 -0.000000 -0.000000 0.161242 -0.159301 0.138042 -0.110001 -0.102658 0.212659 32.651631 31.883189 -0.000001 0.000001 33.714060 -5.177432 32.357645 0.199124 7 C 6.178828 10.571729 0.888224 -0.004250 37.794595 0.47819829E+03 0.11403975E+05 9.603006 7.352723 0.641328 2.155908 0.999933 29.297672 82.224989 0.605812 0.423955 -1.069602 0.036312 -0.023440 -0.011204 0.044649 0.112547 0.044524 -0.036636 -0.061957 0.207458 -0.165460 0.080559 0.084902 11.080466 14.902951 -6.444201 -2.677118 11.181819 2.091480 7.156629 0.051848 8 C 6.179701 6.414927 12.357958 -0.014215 37.653363 0.47511379E+03 0.11315750E+05 9.576273 7.326896 0.661284 2.162195 0.999952 29.306374 82.282803 0.606941 0.423715 -1.069408 0.031112 0.011549 0.023692 0.040775 -0.097646 -0.069678 -0.051121 -0.076452 0.135908 -0.163282 0.078855 0.084427 11.046557 15.033411 6.113964 3.278702 10.570725 2.271152 7.535534 0.048588 9 C 6.902671 0.454271 7.658224 -0.004250 37.794580 0.47819814E+03 0.11403970E+05 9.602999 7.352719 0.641331 2.155909 0.999933 29.297690 82.225023 0.605813 0.423955 -1.069602 -0.036313 0.023440 -0.011205 0.044650 0.112547 -0.044524 0.036636 -0.061957 0.207458 -0.165461 0.080559 0.084902 11.080457 14.902933 -6.444194 2.677115 11.181812 -2.091478 7.156625 0.051848 10 C 6.901799 4.611073 5.587958 -0.014215 37.653371 0.47511383E+03 0.11315752E+05 9.576278 7.326899 0.661283 2.162195 0.999952 29.306367 82.282807 0.606941 0.423715 -1.069408 -0.031113 -0.011548 0.023692 0.040776 -0.097645 0.069678 0.051122 -0.076453 0.135907 -0.163282 0.078855 0.084427 11.046564 15.033422 6.113970 -3.278703 10.570733 -2.271153 7.535536 0.048590 11 C 1.818329 0.454271 7.658224 -0.004251 37.794587 0.47819825E+03 0.11403973E+05 9.603001 7.352719 0.641331 2.155909 0.999933 29.297693 82.225033 0.605813 0.423955 -1.069602 0.036313 0.023440 -0.011205 0.044650 -0.112547 0.044524 0.036636 -0.061957 0.207458 -0.165461 0.080559 0.084902 11.080458 14.902935 6.444195 -2.677115 11.181814 -2.091478 7.156626 0.051847 12 C 1.819201 4.611073 5.587958 -0.014215 37.653390 0.47511410E+03 0.11315761E+05 9.576282 7.326902 0.661282 2.162194 0.999952 29.306373 82.282835 0.606941 0.423715 -1.069408 0.031112 -0.011548 0.023692 0.040776 0.097645 -0.069678 0.051122 -0.076453 0.135907 -0.163282 0.078855 0.084427 11.046568 15.033429 -6.113973 3.278704 10.570737 -2.271154 7.535539 0.048590 13 C 2.542171 10.571729 0.888224 -0.004250 37.794567 0.47819791E+03 0.11403964E+05 9.603003 7.352721 0.641327 2.155908 0.999933 29.297670 82.224990 0.605812 0.423955 -1.069602 -0.036312 -0.023440 -0.011204 0.044648 -0.112547 -0.044524 -0.036636 -0.061957 0.207458 -0.165460 0.080559 0.084902 11.080462 14.902941 6.444197 2.677117 11.181816 2.091479 7.156628 0.051848 14 C 2.541299 6.414927 12.357958 -0.014216 37.653390 0.47511418E+03 0.11315762E+05 9.576278 7.326900 0.661283 2.162194 0.999952 29.306383 82.282844 0.606941 0.423715 -1.069408 -0.031112 0.011549 0.023692 0.040775 0.097646 0.069678 -0.051121 -0.076452 0.135908 -0.163282 0.078855 0.084427 11.046564 15.033421 -6.113969 -3.278704 10.570732 2.271154 7.535538 0.048588 15 C 0.000000 9.715009 10.282276 -0.002332 37.907502 0.47498229E+03 0.11320984E+05 9.653084 7.351683 0.583615 2.141299 0.999930 29.209562 82.258250 0.602243 0.426705 -1.066667 0.000000 -0.010806 0.026919 0.029007 -0.000000 -0.000000 0.070317 0.017074 -0.396193 -0.155300 0.074569 0.080731 11.186179 6.339298 0.000000 -0.000000 7.717065 -4.258973 19.502175 0.067840 16 C 0.000000 6.793119 3.019420 -0.015662 39.978873 0.49955135E+03 0.12036131E+05 9.959356 7.501045 0.636704 2.148461 0.999938 29.683642 83.557955 0.601873 0.422372 -1.071304 -0.000000 0.036350 -0.029696 0.046938 0.000000 0.000000 0.110958 0.054189 -0.308782 -0.167196 0.078558 0.088638 11.660264 6.416205 -0.000000 0.000000 9.778768 -6.263271 18.785820 0.045633 17 C 4.360500 1.310991 3.512276 -0.002332 37.907559 0.47498301E+03 0.11321009E+05 9.653110 7.351701 0.583607 2.141297 0.999930 29.209548 82.258323 0.602241 0.426706 -1.066666 -0.000000 0.010805 0.026917 0.029005 0.000000 -0.000000 -0.070316 0.017075 -0.396188 -0.155298 0.074569 0.080730 11.186211 6.339313 -0.000000 -0.000000 7.717086 4.258989 19.502235 0.067844 18 C 4.360500 4.232881 9.789420 -0.015661 39.978828 0.49955070E+03 0.12036111E+05 9.959346 7.501038 0.636703 2.148461 0.999938 29.683632 83.557898 0.601873 0.422371 -1.071305 -0.000000 -0.036349 -0.029696 0.046937 -0.000000 -0.000000 -0.110957 0.054189 -0.308778 -0.167195 0.078557 0.088638 11.660252 6.416199 -0.000000 -0.000000 9.778758 6.263264 18.785799 0.045634 19 C 4.360500 2.690344 0.242366 -0.169467 46.475671 0.62061433E+03 0.15889708E+05 11.171426 8.507904 0.161258 1.975270 0.999223 33.014986 97.860973 0.546962 0.437376 -1.055106 0.000000 -0.044179 0.061797 0.075964 0.000003 0.000004 0.080703 0.129528 0.002484 -0.119366 0.055015 0.064350 12.801202 7.116339 -0.000001 0.000000 18.613336 -7.726773 12.673930 0.352293 20 C 4.360500 3.593373 13.109428 -0.107621 45.039794 0.60348634E+03 0.15358623E+05 11.038653 8.462717 0.033851 1.942156 0.999196 32.300915 95.765912 0.540801 0.445024 -1.049505 -0.000000 0.081473 -0.036412 0.089240 0.000002 0.000004 0.067866 0.081086 -0.044433 -0.092456 0.044508 0.047949 12.593438 7.119106 -0.000000 0.000000 17.912742 -7.542228 12.748466 0.488541 21 C 0.000000 8.335656 7.012366 -0.169465 46.475609 0.62061325E+03 0.15889673E+05 11.171411 8.507892 0.161272 1.975276 0.999223 33.014973 97.860900 0.546963 0.437375 -1.055106 0.000000 0.044179 0.061799 0.075967 0.000000 -0.000000 -0.080700 0.129529 0.002485 -0.119363 0.055012 0.064351 12.801184 7.116331 0.000000 -0.000000 18.613310 7.726760 12.673911 0.352301 22 C 0.000000 7.432627 6.339428 -0.107625 45.040109 0.60349136E+03 0.15358786E+05 11.038712 8.462760 0.033854 1.942156 0.999196 32.301033 95.766433 0.540799 0.445025 -1.049504 -0.000000 -0.081478 -0.036408 0.089242 0.000000 -0.000000 -0.067866 0.081085 -0.044448 -0.092456 0.044506 0.047951 12.593509 7.119141 -0.000000 -0.000000 17.912851 7.542277 12.748535 0.488537 23 N 7.057905 9.921195 0.622840 -0.290831 42.805577 0.55459620E+03 0.13630858E+05 10.256066 7.814456 0.012630 1.999998 0.996901 29.565986 82.362918 0.603543 0.412907 -1.084135 0.003748 0.002981 -0.002792 0.005544 0.099851 0.039864 -0.032538 -0.060660 0.182137 -0.147409 0.071358 0.076051 11.876235 15.707896 -6.710671 -2.854195 12.068040 2.272596 7.852768 0.042454 24 N 7.052673 6.998202 12.750618 -0.280445 42.157900 0.55183403E+03 0.13547944E+05 10.178410 7.814566 0.026961 2.005771 0.997082 29.459920 82.059439 0.601186 0.414985 -1.082623 -0.002013 -0.010553 -0.000393 0.010750 -0.092693 -0.062292 -0.044205 -0.081241 0.146410 -0.154294 0.074390 0.079905 11.734820 15.562607 6.174040 3.443680 11.298166 2.426121 8.343689 0.044320 25 N 6.023595 1.104805 7.392840 -0.290831 42.805561 0.55459594E+03 0.13630850E+05 10.256063 7.814454 0.012628 1.999997 0.996901 29.565995 82.362945 0.603543 0.412907 -1.084135 -0.003748 -0.002983 -0.002793 0.005545 0.099852 -0.039864 0.032539 -0.060661 0.182138 -0.147410 0.071358 0.076052 11.876230 15.707884 -6.710668 2.854194 12.068039 -2.272597 7.852767 0.042454 26 N 6.028827 4.027798 5.980618 -0.280445 42.157983 0.55183529E+03 0.13547983E+05 10.178427 7.814577 0.026958 2.005769 0.997081 29.459945 82.059557 0.601185 0.414985 -1.082623 0.002013 0.010554 -0.000393 0.010751 -0.092692 0.062292 0.044205 -0.081241 0.146410 -0.154294 0.074389 0.079905 11.734841 15.562636 6.174054 -3.443686 11.298186 -2.426125 8.343700 0.044320 27 N 2.697405 1.104805 7.392840 -0.290830 42.805541 0.55459563E+03 0.13630840E+05 10.256060 7.814452 0.012628 1.999998 0.996901 29.565986 82.362915 0.603543 0.412907 -1.084135 0.003747 -0.002983 -0.002793 0.005545 -0.099852 0.039864 0.032539 -0.060661 0.182138 -0.147410 0.071358 0.076052 11.876227 15.707880 6.710665 -2.854193 12.068036 -2.272596 7.852765 0.042454 28 N 2.692173 4.027798 5.980618 -0.280445 42.157962 0.55183495E+03 0.13547973E+05 10.178422 7.814574 0.026959 2.005770 0.997081 29.459938 82.059526 0.601185 0.414985 -1.082623 -0.002013 0.010554 -0.000393 0.010751 0.092692 -0.062292 0.044205 -0.081241 0.146410 -0.154294 0.074389 0.079905 11.734836 15.562630 -6.174051 3.443684 11.298181 -2.426124 8.343697 0.044320 29 N 1.663095 9.921195 0.622840 -0.290831 42.805538 0.55459561E+03 0.13630840E+05 10.256060 7.814452 0.012630 1.999998 0.996901 29.565984 82.362912 0.603543 0.412907 -1.084135 -0.003748 0.002981 -0.002792 0.005544 -0.099851 -0.039864 -0.032538 -0.060660 0.182137 -0.147409 0.071358 0.076051 11.876227 15.707881 6.710665 2.854193 12.068035 2.272596 7.852765 0.042454 30 N 1.668327 6.998202 12.750618 -0.280445 42.157879 0.55183369E+03 0.13547933E+05 10.178406 7.814562 0.026962 2.005771 0.997082 29.459914 82.059409 0.601186 0.414985 -1.082623 0.002014 -0.010553 -0.000393 0.010751 0.092692 0.062292 -0.044205 -0.081241 0.146410 -0.154294 0.074389 0.079905 11.734815 15.562600 -6.174037 -3.443679 11.298161 2.426120 8.343685 0.044320 31 N 0.000000 9.379818 11.353290 -0.284791 42.580097 0.55765184E+03 0.13726170E+05 10.244283 7.853695 0.055870 2.013108 0.997192 29.575880 82.478121 0.599934 0.414779 -1.082801 -0.000000 0.001254 -0.005922 0.006053 -0.000000 -0.000000 0.065332 0.015174 -0.385007 -0.149089 0.071755 0.077334 11.839189 7.047897 0.000000 -0.000000 8.472478 -4.519520 19.997191 0.045269 32 N 0.000000 7.346624 2.020168 -0.285887 43.827052 0.56503564E+03 0.13936912E+05 10.394900 7.863991 0.035146 2.006578 0.996767 29.583687 82.261182 0.605026 0.410432 -1.086966 0.000000 0.001003 0.006483 0.006560 -0.000000 0.000000 0.095663 0.045697 -0.273672 -0.145584 0.068460 0.077124 12.127811 7.007158 -0.000000 0.000000 10.212046 -6.318918 19.164229 0.038922 33 N 4.360500 1.646182 4.583290 -0.284793 42.580163 0.55765283E+03 0.13726203E+05 10.244300 7.853707 0.055869 2.013108 0.997192 29.575892 82.478218 0.599933 0.414779 -1.082801 -0.000000 -0.001255 -0.005919 0.006051 0.000000 0.000000 -0.065331 0.015175 -0.385002 -0.149087 0.071754 0.077333 11.839210 7.047908 0.000000 -0.000000 8.472494 4.519531 19.997228 0.045268 34 N 4.360500 3.679376 8.790168 -0.285888 43.827119 0.56503668E+03 0.13936944E+05 10.394909 7.863998 0.035143 2.006576 0.996767 29.583716 82.261278 0.605026 0.410432 -1.086967 0.000000 -0.001002 0.006482 0.006559 -0.000000 -0.000000 -0.095663 0.045697 -0.273671 -0.145584 0.068460 0.077123 12.127823 7.007164 -0.000000 -0.000000 10.212055 6.318925 19.164249 0.038922 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 3.786066 The total net atomic charge of the unit cell is 0.000003 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= 102322 The rms potential error without charges in kcal/mol is= 2.41273 The rms potential error with partial charges in kcal/mol is= 0.43231 The RRMSE value at monopole order= 0.17918 The rms potential error with partial charges and cloud penetration in kcal/mol is= 0.42566 The RRMSE value at monopole order with cloud penetration is= 0.17642 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.19361 The RRMSE value at dipole order= 0.08024 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.18069 The RRMSE value at dipole order with cloud penetration= 0.07489 ****************************************************** 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.