34 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 6.974900 0.000000 0.000000 }, { -0.120020 8.332736 0.000000 }, { -0.120020 -3.357741 7.626274 }] Cd 5.111155 7.501192 0.542457 0.654392 Cd 1.623705 -2.526197 7.083817 0.654392 H 5.834136 5.205887 3.065000 0.122786 H 0.024119 5.211279 2.015624 0.109001 H 0.821136 4.591137 4.135728 0.114667 H 1.541033 5.889338 3.632394 0.115983 H 4.388174 4.267603 1.626684 0.122790 H 3.223291 5.230184 2.044604 0.109002 H 2.426274 3.039934 1.757856 0.114665 H 1.706377 4.023715 0.772542 0.115978 H 0.900724 -0.230892 4.561274 0.122786 H 6.710741 -0.236284 5.610650 0.109001 H 5.913724 0.383858 3.490546 0.114668 H 5.193827 -0.914343 3.993880 0.115983 H 2.346686 0.707392 5.999590 0.122790 H 3.511569 -0.255189 5.581670 0.109002 H 4.308586 1.935061 5.868418 0.114666 H 5.028483 0.951280 6.853732 0.115977 C 6.654338 5.653857 2.806469 -0.127841 C 0.690843 5.529074 3.928294 -0.128712 C 3.567972 4.684728 1.320871 -0.127839 C 2.556567 3.607731 0.983027 -0.128723 C 0.080522 -0.678862 4.819805 -0.127841 C 6.044017 -0.554079 3.697980 -0.128713 C 3.166888 0.290267 6.305403 -0.127840 C 4.178293 1.367264 6.643247 -0.128724 Br 2.934246 0.020916 1.892384 -0.460197 Br 0.313164 3.251478 6.844581 -0.460128 Br 3.800614 4.954079 5.733890 -0.460198 Br 6.421696 1.723517 0.781693 -0.460129 N 6.353794 7.068677 2.480369 -0.072908 N 3.868516 5.553293 0.157406 -0.072913 N 0.381066 -2.093682 5.145905 -0.072909 N 2.866344 -0.578298 7.468868 -0.072913 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 5.111155 7.501192 0.542457 0.654392 151.148674 0.44819426E+04 0.17460732E+06 24.058910 22.945543 0.877978 1.910474 0.999011 90.097589 258.263287 0.356901 0.440516 -1.134693 -0.000003 0.072994 -0.047610 0.087149 -0.061638 -0.094430 -0.015713 -0.120764 0.093099 -0.150249 0.055117 0.095132 25.065167 27.863858 2.195527 3.365508 24.313978 -1.471921 23.017666 0.069413 2 Cd 1.623705 -2.526197 7.083817 0.654392 151.148676 0.44819427E+04 0.17460733E+06 24.058911 22.945543 0.877978 1.910474 0.999011 90.097591 258.263294 0.356901 0.440516 -1.134693 0.000003 -0.072994 0.047610 0.087148 -0.061638 -0.094430 -0.015713 -0.120765 0.093099 -0.150249 0.055117 0.095132 25.065167 27.863859 2.195527 3.365507 24.313977 -1.471921 23.017666 0.069413 3 H 5.834136 5.205887 3.065000 0.122786 0.996195 0.77435899E+01 0.76204003E+02 1.716255 1.677912 -1.013214 2.396563 0.995869 3.684139 10.688490 0.456503 1.363412 -0.690465 -0.023093 -0.017177 0.014047 0.032026 0.000849 0.000189 -0.004747 -0.000999 -0.024406 -0.009728 0.003382 0.006346 1.731520 2.131843 0.339795 -0.049489 1.567577 0.001878 1.495140 0.026865 4 H 0.024119 5.211279 2.015624 0.109001 1.004005 0.74177303E+01 0.72582458E+02 1.752284 1.661794 -1.184042 2.309089 0.993749 3.845052 11.308593 0.448364 1.396094 -0.682931 0.017167 -0.013519 -0.022127 0.031098 -0.006150 -0.000577 0.001082 0.001612 -0.002118 -0.005887 -0.000846 0.006733 1.796895 1.669587 -0.197988 -0.290965 1.595135 0.422753 2.125961 0.000968 5 H 0.821136 4.591137 4.135728 0.114667 1.130960 0.88041577E+01 0.89382399E+02 1.862094 1.786613 -1.167459 2.323797 0.994312 3.785558 11.120983 0.443749 1.359579 -0.691600 0.000408 -0.034382 0.003524 0.034565 -0.003182 -0.000462 0.005061 -0.013250 0.003668 -0.008021 -0.001709 0.009729 1.885067 1.558383 -0.168126 0.047176 2.453610 -0.248349 1.643210 0.000567 6 H 1.541033 5.889338 3.632394 0.115983 0.990644 0.77358483E+01 0.76747794E+02 1.753449 1.709810 -1.320250 2.243035 0.992483 3.988069 11.938924 0.435641 1.417160 -0.678129 0.024391 0.009324 -0.013427 0.029363 0.001273 -0.002950 0.007452 0.003409 0.001202 -0.009089 0.001912 0.007176 1.771062 2.196077 0.197024 -0.253042 1.542303 -0.005178 1.574806 0.026760 7 H 4.388174 4.267603 1.626684 0.122790 0.996226 0.77439140E+01 0.76208177E+02 1.716303 1.677957 -1.013307 2.396518 0.995868 3.684236 10.688926 0.456491 1.363429 -0.690461 0.023087 -0.019775 0.010060 0.032020 -0.000165 0.000852 -0.007889 0.006138 -0.002980 -0.009727 0.003382 0.006345 1.731570 2.131912 -0.182222 0.291060 1.505554 -0.025448 1.557243 0.026867 8 H 3.223291 5.230184 2.044604 0.109002 1.003983 0.74175292E+01 0.72579884E+02 1.752251 1.661766 -1.183959 2.309128 0.993750 3.844969 11.308244 0.448371 1.396085 -0.682933 -0.017168 0.014799 0.021294 0.031099 0.001949 -0.005861 0.000641 0.002628 0.000940 -0.005886 -0.000849 0.006735 1.796859 1.669555 -0.186511 -0.298438 1.727919 0.481216 1.993103 0.000976 9 H 2.426274 3.039934 1.757856 0.114665 1.131029 0.88048387E+01 0.89391068E+02 1.862166 1.786677 -1.167509 2.323762 0.994311 3.785711 11.121552 0.443743 1.359572 -0.691601 -0.000405 -0.017076 0.030049 0.034564 0.000857 -0.003097 0.001652 -0.005500 0.026917 -0.008019 -0.001714 0.009733 1.885141 1.558435 0.110928 -0.134866 1.958058 -0.466600 2.138930 0.000569 10 H 1.706377 4.023715 0.772542 0.115978 0.990765 0.77370912E+01 0.76763544E+02 1.753608 1.709958 -1.320517 2.242894 0.992480 3.988476 11.940579 0.435617 1.417177 -0.678124 -0.024380 0.016046 -0.003118 0.029352 -0.003210 -0.000029 0.005887 0.006953 0.011919 -0.009084 0.001896 0.007187 1.771226 2.196305 -0.311026 0.078364 1.573484 0.008492 1.543889 0.026752 11 H 0.900724 -0.230892 4.561274 0.122786 0.996195 0.77435852E+01 0.76203951E+02 1.716255 1.677912 -1.013214 2.396563 0.995869 3.684138 10.688489 0.456502 1.363413 -0.690465 0.023093 0.017177 -0.014047 0.032026 0.000849 0.000189 -0.004747 -0.000999 -0.024406 -0.009728 0.003382 0.006346 1.731520 2.131843 0.339795 -0.049489 1.567577 0.001878 1.495140 0.026865 12 H 6.710741 -0.236284 5.610650 0.109001 1.004005 0.74177303E+01 0.72582458E+02 1.752284 1.661794 -1.184042 2.309089 0.993749 3.845052 11.308593 0.448364 1.396094 -0.682931 -0.017167 0.013519 0.022127 0.031098 -0.006150 -0.000577 0.001082 0.001612 -0.002118 -0.005887 -0.000846 0.006733 1.796895 1.669587 -0.197988 -0.290965 1.595135 0.422753 2.125962 0.000968 13 H 5.913724 0.383858 3.490546 0.114668 1.130959 0.88041448E+01 0.89382229E+02 1.862092 1.786611 -1.167457 2.323798 0.994312 3.785555 11.120969 0.443749 1.359578 -0.691600 -0.000408 0.034382 -0.003524 0.034565 -0.003182 -0.000462 0.005061 -0.013250 0.003668 -0.008021 -0.001709 0.009729 1.885065 1.558381 -0.168126 0.047176 2.453606 -0.248348 1.643208 0.000568 14 H 5.193827 -0.914343 3.993880 0.115983 0.990644 0.77358511E+01 0.76747831E+02 1.753450 1.709810 -1.320251 2.243035 0.992483 3.988070 11.938929 0.435641 1.417161 -0.678129 -0.024391 -0.009324 0.013427 0.029363 0.001273 -0.002950 0.007452 0.003409 0.001202 -0.009089 0.001912 0.007176 1.771063 2.196078 0.197023 -0.253042 1.542303 -0.005177 1.574806 0.026760 15 H 2.346686 0.707392 5.999590 0.122790 0.996226 0.77439141E+01 0.76208175E+02 1.716303 1.677957 -1.013307 2.396518 0.995868 3.684236 10.688924 0.456491 1.363429 -0.690461 -0.023087 0.019775 -0.010060 0.032020 -0.000165 0.000852 -0.007889 0.006138 -0.002980 -0.009727 0.003382 0.006345 1.731569 2.131912 -0.182222 0.291060 1.505553 -0.025448 1.557243 0.026867 16 H 3.511569 -0.255189 5.581670 0.109002 1.003983 0.74175263E+01 0.72579847E+02 1.752250 1.661766 -1.183958 2.309128 0.993750 3.844968 11.308239 0.448371 1.396085 -0.682933 0.017168 -0.014799 -0.021294 0.031099 0.001949 -0.005861 0.000641 0.002628 0.000940 -0.005886 -0.000849 0.006735 1.796859 1.669555 -0.186510 -0.298438 1.727919 0.481215 1.993102 0.000976 17 H 4.308586 1.935061 5.868418 0.114666 1.131028 0.88048260E+01 0.89390904E+02 1.862164 1.786676 -1.167507 2.323763 0.994311 3.785708 11.121540 0.443743 1.359571 -0.691601 0.000405 0.017076 -0.030049 0.034564 0.000857 -0.003097 0.001652 -0.005500 0.026917 -0.008019 -0.001714 0.009733 1.885139 1.558434 0.110928 -0.134866 1.958056 -0.466600 2.138928 0.000570 18 H 5.028483 0.951280 6.853732 0.115977 0.990765 0.77370977E+01 0.76763621E+02 1.753609 1.709958 -1.320518 2.242894 0.992480 3.988478 11.940584 0.435617 1.417177 -0.678124 0.024380 -0.016046 0.003118 0.029352 -0.003210 -0.000029 0.005887 0.006953 0.011919 -0.009084 0.001896 0.007187 1.771227 2.196306 -0.311026 0.078363 1.573484 0.008493 1.543890 0.026752 19 C 6.654338 5.653857 2.806469 -0.127841 24.259696 0.39629763E+03 0.91898745E+04 7.446853 6.705617 -0.243076 1.930505 0.996760 28.814339 84.840571 0.620770 0.425488 -1.048561 0.045334 0.060979 0.046254 0.088955 -0.020701 0.014072 -0.008332 -0.040326 -0.046457 -0.029473 -0.010381 0.039854 7.809175 7.681623 -0.631322 1.342603 7.363510 0.640902 8.382392 0.043058 20 C 0.690843 5.529074 3.928294 -0.128712 24.478686 0.39690803E+03 0.92326945E+04 7.526863 6.737321 -0.355789 1.891012 0.997027 29.239510 86.997284 0.613976 0.428860 -1.043646 -0.078682 0.034324 -0.001001 0.085849 -0.015358 -0.001369 0.031303 -0.014829 0.050201 -0.032946 -0.009384 0.042330 7.911295 7.586155 -0.892527 0.967482 7.258592 0.571483 8.889139 0.042832 21 C 3.567972 4.684728 1.320871 -0.127839 24.259742 0.39629836E+03 0.91898908E+04 7.446824 6.705588 -0.242998 1.930524 0.996761 28.814417 84.840647 0.620777 0.425483 -1.048564 -0.045326 -0.017764 -0.074445 0.088950 0.021218 -0.013280 -0.021631 -0.010114 0.044194 -0.029477 -0.010384 0.039861 7.809146 7.681660 1.483194 -0.036768 7.744175 0.808495 8.001603 0.043071 22 C 2.556567 3.607731 0.983027 -0.128723 24.479037 0.39691466E+03 0.92329072E+04 7.526933 6.737363 -0.355853 1.890982 0.997028 29.240243 87.000349 0.613975 0.428859 -1.043645 0.078675 0.014746 -0.031011 0.085842 0.004929 -0.014610 0.027665 -0.006568 0.075073 -0.032947 -0.009400 0.042346 7.911375 7.586305 1.245101 -0.427004 8.202909 0.987184 7.944910 0.042827 23 C 0.080522 -0.678862 4.819805 -0.127841 24.259697 0.39629764E+03 0.91898749E+04 7.446854 6.705617 -0.243077 1.930504 0.996760 28.814340 84.840578 0.620770 0.425488 -1.048561 -0.045334 -0.060979 -0.046254 0.088955 -0.020701 0.014073 -0.008332 -0.040326 -0.046457 -0.029473 -0.010381 0.039854 7.809176 7.681623 -0.631322 1.342603 7.363510 0.640902 8.382393 0.043058 24 C 6.044017 -0.554079 3.697980 -0.128713 24.478700 0.39690832E+03 0.92327033E+04 7.526867 6.737324 -0.355789 1.891012 0.997027 29.239522 86.997333 0.613976 0.428860 -1.043646 0.078682 -0.034324 0.001001 0.085849 -0.015358 -0.001369 0.031303 -0.014829 0.050201 -0.032946 -0.009384 0.042330 7.911299 7.586159 -0.892527 0.967483 7.258594 0.571484 8.889145 0.042832 25 C 3.166888 0.290267 6.305403 -0.127840 24.259742 0.39629836E+03 0.91898906E+04 7.446824 6.705588 -0.242999 1.930524 0.996761 28.814417 84.840646 0.620776 0.425484 -1.048564 0.045326 0.017763 0.074445 0.088949 0.021218 -0.013280 -0.021631 -0.010113 0.044193 -0.029477 -0.010384 0.039861 7.809146 7.681660 1.483194 -0.036767 7.744175 0.808495 8.001604 0.043071 26 C 4.178293 1.367264 6.643247 -0.128724 24.479049 0.39691493E+03 0.92329152E+04 7.526937 6.737367 -0.355853 1.890982 0.997028 29.240255 87.000401 0.613975 0.428859 -1.043645 -0.078675 -0.014746 0.031011 0.085842 0.004929 -0.014610 0.027665 -0.006568 0.075073 -0.032947 -0.009400 0.042347 7.911379 7.586309 1.245102 -0.427004 8.202914 0.987186 7.944914 0.042827 27 Br 2.934246 0.020916 1.892384 -0.460197 243.893841 0.91129876E+04 0.42129990E+06 24.973310 24.743696 1.575574 2.016088 0.999757 104.800343 320.636907 0.525867 0.251941 -1.312980 -0.061325 0.022924 0.046526 0.080318 -0.040010 -0.010867 -0.013761 0.159984 -0.044426 -0.085617 -0.011724 0.097341 25.164244 27.972797 -2.660050 0.098784 21.773139 -3.253423 25.746795 0.065808 28 Br 0.313164 3.251478 6.844581 -0.460128 243.894207 0.91130058E+04 0.42130131E+06 24.973504 24.743867 1.575375 2.016037 0.999757 104.799486 320.635395 0.525860 0.251944 -1.312975 0.061319 -0.033307 -0.039737 0.080302 0.006097 -0.040977 0.012113 0.101418 -0.220044 -0.085628 -0.011686 0.097314 25.164457 27.973120 1.162306 -2.394718 27.501516 -0.731405 20.018736 0.066013 29 Br 3.800614 4.954079 5.733890 -0.460198 243.893892 0.91129903E+04 0.42130006E+06 24.973314 24.743700 1.575573 2.016087 0.999757 104.800350 320.636946 0.525867 0.251941 -1.312980 0.061325 -0.022924 -0.046526 0.080318 -0.040010 -0.010867 -0.013761 0.159984 -0.044426 -0.085617 -0.011724 0.097341 25.164248 27.972802 -2.660051 0.098784 21.773142 -3.253423 25.746800 0.065809 30 Br 6.421696 1.723517 0.781693 -0.460129 243.894270 0.91130090E+04 0.42130150E+06 24.973509 24.743872 1.575373 2.016036 0.999757 104.799496 320.635445 0.525860 0.251944 -1.312975 -0.061319 0.033307 0.039737 0.080302 0.006097 -0.040977 0.012113 0.101418 -0.220044 -0.085628 -0.011686 0.097314 25.164462 27.973126 1.162305 -2.394718 27.501522 -0.731405 20.018739 0.066013 31 N 6.353794 7.068677 2.480369 -0.072908 31.985013 0.56581096E+03 0.13917121E+05 8.590709 7.864075 -0.062947 2.036142 0.997578 26.357045 72.441190 0.607537 0.409879 -1.090748 0.024822 -0.068201 0.192279 0.205521 -0.005883 0.010087 0.064679 0.016418 -0.272031 -0.118476 0.054091 0.064384 8.979039 6.242272 -1.828360 0.449347 9.774524 0.572624 10.920320 0.756964 32 N 3.868516 5.553293 0.157406 -0.072913 31.985587 0.56582408E+03 0.13917542E+05 8.590846 7.864194 -0.062962 2.036133 0.997578 26.357373 72.442652 0.607529 0.409881 -1.090744 -0.024868 -0.203442 -0.015081 0.205511 0.011544 -0.001325 -0.003485 0.171135 0.192195 -0.118438 0.054070 0.064368 8.979189 6.242381 1.148024 -1.492332 10.312117 0.809248 10.383068 0.756920 33 N 0.381066 -2.093682 5.145905 -0.072909 31.985015 0.56581101E+03 0.13917122E+05 8.590709 7.864075 -0.062947 2.036142 0.997578 26.357046 72.441190 0.607537 0.409879 -1.090748 -0.024822 0.068201 -0.192279 0.205521 -0.005883 0.010087 0.064679 0.016418 -0.272031 -0.118476 0.054091 0.064384 8.979039 6.242272 -1.828360 0.449347 9.774524 0.572624 10.920319 0.756964 34 N 2.866344 -0.578298 7.468868 -0.072913 31.985585 0.56582406E+03 0.13917542E+05 8.590846 7.864194 -0.062961 2.036134 0.997578 26.357372 72.442651 0.607529 0.409881 -1.090744 0.024867 0.203443 0.015081 0.205511 0.011544 -0.001325 -0.003485 0.171135 0.192195 -0.118438 0.054070 0.064368 8.979189 6.242381 1.148025 -1.492332 10.312117 0.809248 10.383068 0.756920 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 3.994463 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= 0 The rms potential error without charges in kcal/mol is= NaN The rms potential error with partial charges in kcal/mol is= NaN The RRMSE value at monopole order= NaN The rms potential error with partial charges and cloud penetration in kcal/mol is= NaN The RRMSE value at monopole order with cloud penetration is= NaN The rms potential error with partial charges and atomic dipoles in kcal/mol is= NaN The RRMSE value at dipole order= NaN The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= NaN The RRMSE value at dipole order with cloud penetration= NaN ****************************************************** 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.