216 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 12.691000 0.000000 0.000000 }, { 0.000000 15.545000 0.000000 }, { 0.000000 0.000000 18.342000 }] Cd 2.320676 11.076901 12.529787 0.857417 Cd 4.024824 4.468099 3.358787 0.857417 Cd 10.370324 3.304401 14.983213 0.857417 Cd 8.666176 12.240599 5.812213 0.857417 Cd 10.370324 4.468099 5.812213 0.857417 Cd 8.666176 11.076901 14.983213 0.857417 Cd 2.320676 12.240599 3.358787 0.857417 Cd 4.024824 3.304401 12.529787 0.857417 C 0.619321 8.992783 13.288779 0.562159 C 12.550130 7.705657 13.587754 0.024318 C 0.329966 6.511800 13.079680 -0.143689 C 12.339459 5.341262 13.408002 0.090140 C 10.788619 6.496256 14.635082 0.084201 C 11.404133 7.704102 14.370957 -0.129794 C 10.814001 11.921460 7.485370 0.566179 C 11.886391 11.688286 8.514356 0.031012 C 12.140211 10.419814 9.009590 -0.142921 C 0.370577 10.272136 10.020235 0.100528 C 0.876948 12.513725 10.007395 0.093187 C 12.631352 12.764000 9.015093 -0.135763 C 5.726179 6.552218 4.117779 0.562159 C 6.486370 7.839344 4.416754 0.024318 C 6.015534 9.033199 3.908680 -0.143689 C 6.697041 10.203738 4.237002 0.090140 C 8.247881 9.048744 5.464082 0.084201 C 7.632367 7.840898 5.199957 -0.129794 C 8.222499 3.623540 16.656370 0.566179 C 7.150109 3.856714 17.685356 0.031012 C 6.896289 5.125186 18.180590 -0.142921 C 5.974923 5.272864 0.849235 0.100528 C 5.468552 3.031275 0.836395 0.093187 C 6.405148 2.781000 18.186093 -0.135763 C 12.071679 1.220283 14.224221 0.562159 C 0.140870 15.478156 13.925246 0.024318 C 12.361034 14.284301 14.433320 -0.143689 C 0.351541 13.113762 14.104998 0.090140 C 1.902381 14.268756 12.877918 0.084201 C 1.286867 15.476602 13.142043 -0.129794 C 1.876999 4.148961 1.685630 0.566179 C 0.804609 3.915786 0.656644 0.031012 C 0.550789 2.647314 0.161410 -0.142921 C 12.320423 2.499636 17.492765 0.100528 C 11.814052 4.741225 17.505605 0.093186 C 0.059648 4.991499 0.155907 -0.135763 C 6.964821 14.324717 5.053221 0.562159 C 6.204630 0.066844 4.754246 0.024318 C 6.675466 1.260700 5.262320 -0.143689 C 5.993959 2.431238 4.933998 0.090140 C 4.443119 1.276245 3.706918 0.084201 C 5.058633 0.068398 3.971043 -0.129794 C 4.468501 11.396040 10.856630 0.566179 C 5.540891 11.629214 9.827644 0.031012 C 5.794711 12.897686 9.332410 -0.142921 C 6.716077 13.045364 8.321765 0.100528 C 7.222448 10.803775 8.334605 0.093186 C 6.285852 10.553500 9.326907 -0.135763 C 12.071679 6.552218 5.053221 0.562159 C 0.140870 7.839344 4.754246 0.024318 C 12.361034 9.033199 5.262320 -0.143689 C 0.351541 10.203738 4.933998 0.090140 C 1.902381 9.048744 3.706918 0.084201 C 1.286867 7.840898 3.971043 -0.129794 C 1.876999 3.623540 10.856630 0.566179 C 0.804609 3.856714 9.827644 0.031012 C 0.550789 5.125186 9.332410 -0.142921 C 12.320423 5.272864 8.321765 0.100528 C 11.814052 3.031275 8.334605 0.093187 C 0.059648 2.781000 9.326907 -0.135763 C 6.964821 8.992783 14.224221 0.562159 C 6.204630 7.705657 13.925246 0.024318 C 6.675466 6.511800 14.433320 -0.143689 C 5.993959 5.341262 14.104998 0.090140 C 4.443119 6.496256 12.877918 0.084201 C 5.058633 7.704102 13.142043 -0.129794 C 4.468501 11.921460 1.685630 0.566179 C 5.540891 11.688286 0.656644 0.031012 C 5.794711 10.419814 0.161410 -0.142921 C 6.716077 10.272136 17.492765 0.100529 C 7.222448 12.513725 17.505605 0.093187 C 6.285852 12.764000 0.155907 -0.135763 C 0.619321 14.324717 4.117779 0.562159 C 12.550130 0.066844 4.416754 0.024318 C 0.329966 1.260700 3.908680 -0.143689 C 12.339459 2.431238 4.237002 0.090140 C 10.788619 1.276245 5.464082 0.084201 C 11.404133 0.068398 5.199957 -0.129794 C 10.814001 11.396040 16.656370 0.566179 C 11.886391 11.629214 17.685356 0.031012 C 12.140211 12.897686 18.180590 -0.142921 C 0.370577 13.045364 0.849235 0.100528 C 0.876948 10.803775 0.836395 0.093186 C 12.631352 10.553500 18.186093 -0.135762 C 5.726179 1.220283 13.288779 0.562159 C 6.486370 15.478156 13.587754 0.024318 C 6.015534 14.284301 13.079680 -0.143689 C 6.697041 13.113762 13.408002 0.090140 C 8.247881 14.268756 14.635082 0.084201 C 7.632367 15.476602 14.370957 -0.129794 C 8.222499 4.148961 7.485370 0.566179 C 7.150109 3.915786 8.514356 0.031012 C 6.896289 2.647314 9.009590 -0.142921 C 5.974923 2.499636 10.020235 0.100528 C 5.468552 4.741225 10.007395 0.093186 C 6.405148 4.991499 9.015093 -0.135762 N 11.241688 5.322608 14.172863 -0.246159 N 1.064775 11.301215 10.537479 -0.230954 N 7.794812 10.222392 5.001863 -0.246159 N 5.280725 4.243785 1.366479 -0.230954 N 1.449312 13.095108 13.340137 -0.246159 N 11.626225 3.528715 16.975521 -0.230954 N 4.896188 2.449892 4.169137 -0.246159 N 7.410275 12.016285 7.804521 -0.230954 N 1.449312 10.222392 4.169137 -0.246159 N 11.626225 4.243785 7.804521 -0.230954 N 4.896188 5.322608 13.340137 -0.246159 N 7.410275 11.301215 16.975521 -0.230954 N 11.241688 2.449892 5.001863 -0.246159 N 1.064775 12.016285 1.366479 -0.230954 N 7.794812 13.095108 14.172863 -0.246159 N 5.280725 3.528715 10.537479 -0.230954 O 0.069801 10.094923 13.562075 -0.579217 O 1.747551 8.885522 12.778871 -0.534610 O 10.444693 13.101326 7.246924 -0.545851 O 10.301285 10.921917 6.940613 -0.564567 O 6.275700 5.450077 4.391075 -0.579217 O 4.597949 6.659478 3.607871 -0.534610 O 8.591807 2.443674 16.417924 -0.545850 O 8.735215 4.623083 16.111613 -0.564567 O 12.621200 2.322423 13.950925 -0.579217 O 10.943449 1.113022 14.734129 -0.534610 O 2.246307 5.328826 1.924076 -0.545850 O 2.389715 3.149417 2.230387 -0.564567 O 6.415301 13.222577 4.779925 -0.579217 O 8.093051 14.431978 5.563129 -0.534610 O 4.099193 10.216174 11.095076 -0.545850 O 3.955785 12.395583 11.401387 -0.564567 O 12.621200 5.450077 4.779925 -0.579217 O 10.943449 6.659478 5.563129 -0.534610 O 2.246307 2.443674 11.095076 -0.545850 O 2.389715 4.623083 11.401387 -0.564567 O 6.415301 10.094923 13.950925 -0.579217 O 8.093051 8.885522 14.734129 -0.534610 O 4.099193 13.101326 1.924076 -0.545851 O 3.955785 10.921917 2.230387 -0.564567 O 0.069801 13.222577 4.391075 -0.579217 O 1.747551 14.431978 3.607871 -0.534610 O 10.444693 10.216174 16.417924 -0.545850 O 10.301285 12.395583 16.111613 -0.564567 O 6.275700 2.322423 13.562075 -0.579217 O 4.597949 1.113022 12.778871 -0.534610 O 8.591807 5.328826 7.246924 -0.545850 O 8.735215 3.149417 6.940613 -0.564567 H 1.253109 6.501541 12.410931 0.118053 H 0.021829 4.336433 13.020069 0.096394 H 9.846059 6.464855 15.275584 0.093646 H 10.991929 8.685147 14.779984 0.130853 H 11.589040 9.519292 8.579654 0.119160 H 0.575156 9.239948 10.458608 0.084003 H 1.526727 13.361860 10.404866 0.077918 H 12.460658 13.814686 8.606800 0.124356 H 5.092391 9.043459 3.239931 0.118053 H 6.323671 11.208567 3.849069 0.096394 H 9.190441 9.080145 6.104584 0.093646 H 8.044571 6.859853 5.608984 0.130853 H 7.447460 6.025708 17.750654 0.119160 H 5.770344 6.305052 1.287608 0.084003 H 4.818773 2.183140 1.233866 0.077918 H 6.575842 1.730314 17.777800 0.124356 H 11.437891 14.274041 15.102069 0.118053 H -0.021829 12.108933 14.492931 0.096394 H 2.844941 14.237355 12.237416 0.093646 H 1.699071 0.912647 12.733016 0.130853 H 1.101960 1.746792 0.591346 0.119160 H 12.115844 1.467448 17.054392 0.084003 H 11.164273 5.589360 17.108134 0.077918 H 0.230342 6.042186 0.564200 0.124356 H 7.598609 1.270959 5.931069 0.118053 H 6.367329 3.436067 5.321931 0.096394 H 3.500559 1.307645 3.066416 0.093646 H 4.646429 14.632353 3.562016 0.130853 H 5.243540 13.798208 9.762346 0.119160 H 6.920656 14.077552 7.883392 0.084003 H 7.872227 9.955640 7.937134 0.077918 H 6.115158 9.502814 9.735200 0.124356 H 11.437891 9.043459 5.931069 0.118053 H -0.021829 11.208567 5.321931 0.096394 H 2.844941 9.080145 3.066416 0.093646 H 1.699071 6.859853 3.562016 0.130853 H 1.101960 6.025708 9.762346 0.119160 H 12.115844 6.305052 7.883392 0.084003 H 11.164273 2.183140 7.937134 0.077918 H 0.230342 1.730314 9.735200 0.124356 H 7.598609 6.501541 15.102069 0.118053 H 6.367329 4.336433 14.492931 0.096394 H 3.500559 6.464855 12.237416 0.093646 H 4.646429 8.685147 12.733016 0.130853 H 5.243540 9.519292 0.591346 0.119160 H 6.920656 9.239948 17.054392 0.084003 H 7.872227 13.361860 17.108134 0.077918 H 6.115158 13.814686 0.564200 0.124356 H 1.253109 1.270959 3.239931 0.118053 H 0.021829 3.436067 3.849069 0.096394 H 9.846059 1.307645 6.104584 0.093646 H 10.991929 14.632353 5.608984 0.130853 H 11.589040 13.798208 17.750654 0.119160 H 0.575156 14.077552 1.287608 0.084003 H 1.526727 9.955640 1.233866 0.077918 H 12.460658 9.502814 17.777800 0.124356 H 5.092391 14.274041 12.410931 0.118053 H 6.323671 12.108933 13.020069 0.096394 H 9.190441 14.237355 15.275584 0.093646 H 8.044571 0.912647 14.779984 0.130853 H 7.447460 1.746792 8.579654 0.119160 H 5.770344 1.467448 10.458608 0.084003 H 4.818773 5.589360 10.404866 0.077918 H 6.575842 6.042186 8.606800 0.124356 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 2.320676 11.076901 12.529787 0.857417 152.203392 0.40278778E+04 0.15070992E+06 21.694223 19.651950 1.042383 2.020658 0.998108 79.591356 213.830535 0.455275 0.359556 -1.210209 0.073667 -0.071304 0.041088 0.110451 0.026437 0.048667 -0.049540 0.093290 0.074370 -0.097877 0.017741 0.080137 23.971456 27.100740 1.820399 -3.801631 23.698685 -1.421033 21.114944 -0.000001 2 Cd 4.024824 4.468099 3.358787 0.857417 152.203384 0.40278775E+04 0.15070990E+06 21.694222 19.651949 1.042383 2.020658 0.998108 79.591353 213.830523 0.455276 0.359556 -1.210209 -0.073667 0.071304 0.041088 0.110451 0.026437 -0.048668 0.049540 0.093290 0.074370 -0.097877 0.017741 0.080137 23.971456 27.100739 1.820396 3.801629 23.698687 1.421031 21.114942 -0.000001 3 Cd 10.370324 3.304401 14.983213 0.857417 152.203388 0.40278777E+04 0.15070991E+06 21.694223 19.651950 1.042383 2.020658 0.998108 79.591354 213.830529 0.455275 0.359556 -1.210209 -0.073667 -0.071304 -0.041088 0.110451 -0.026437 0.048667 0.049540 0.093290 0.074370 -0.097877 0.017741 0.080137 23.971456 27.100740 -1.820395 -3.801630 23.698685 1.421031 21.114943 -0.000001 4 Cd 8.666176 12.240599 5.812213 0.857417 152.203375 0.40278774E+04 0.15070990E+06 21.694221 19.651949 1.042383 2.020658 0.998108 79.591353 213.830523 0.455276 0.359556 -1.210209 0.073667 0.071304 -0.041088 0.110451 -0.026437 -0.048668 -0.049540 0.093290 0.074370 -0.097877 0.017741 0.080137 23.971454 27.100738 -1.820397 3.801629 23.698683 -1.421032 21.114942 -0.000001 5 Cd 10.370324 4.468099 5.812213 0.857417 152.203397 0.40278779E+04 0.15070992E+06 21.694223 19.651950 1.042383 2.020658 0.998108 79.591356 213.830535 0.455275 0.359556 -1.210209 -0.073667 0.071304 -0.041088 0.110451 0.026437 0.048667 -0.049540 0.093290 0.074370 -0.097877 0.017741 0.080137 23.971457 27.100740 1.820395 -3.801629 23.698688 -1.421031 21.114943 -0.000001 6 Cd 8.666176 11.076901 14.983213 0.857417 152.203389 0.40278777E+04 0.15070991E+06 21.694222 19.651950 1.042382 2.020658 0.998108 79.591355 213.830532 0.455275 0.359556 -1.210209 0.073667 -0.071304 -0.041088 0.110451 0.026437 -0.048667 0.049540 0.093290 0.074370 -0.097877 0.017741 0.080137 23.971456 27.100739 1.820399 3.801630 23.698685 1.421033 21.114943 -0.000001 7 Cd 2.320676 12.240599 3.358787 0.857417 152.203393 0.40278780E+04 0.15070993E+06 21.694223 19.651951 1.042382 2.020658 0.998108 79.591355 213.830536 0.455275 0.359556 -1.210209 0.073667 0.071304 0.041088 0.110451 -0.026437 0.048667 0.049540 0.093290 0.074370 -0.097877 0.017741 0.080137 23.971457 27.100740 -1.820397 -3.801630 23.698686 1.421032 21.114944 -0.000001 8 Cd 4.024824 3.304401 12.529787 0.857417 152.203383 0.40278776E+04 0.15070991E+06 21.694222 19.651949 1.042383 2.020658 0.998108 79.591355 213.830528 0.455276 0.359556 -1.210209 -0.073667 -0.071304 0.041088 0.110451 -0.026437 -0.048667 -0.049540 0.093290 0.074370 -0.097877 0.017741 0.080137 23.971455 27.100738 -1.820394 3.801629 23.698684 -1.421031 21.114943 -0.000001 9 C 0.619321 8.992783 13.288779 0.562159 24.342606 0.26286921E+03 0.55123896E+04 7.719334 5.733836 -0.122616 2.005474 0.999281 22.981055 64.774432 0.622765 0.469010 -1.021263 0.032776 0.037226 -0.004152 0.049772 -0.009604 0.052293 -0.002892 0.030444 0.252934 -0.061939 -0.043333 0.105272 9.062009 9.027511 1.663977 -2.554898 12.499648 -0.955355 5.658868 0.000002 10 C 12.550130 7.705657 13.587754 0.024318 36.964290 0.42994527E+03 0.10034143E+05 9.711968 6.939105 -0.073929 1.982321 0.999132 27.128138 76.556204 0.624905 0.419976 -1.066788 -0.020623 -0.028834 0.012905 0.037726 -0.008237 0.040900 -0.008335 0.029919 0.055460 -0.029487 -0.025730 0.055217 11.813194 11.177821 3.047073 -4.286558 16.424363 -0.903155 7.837399 0.000001 11 C 0.329966 6.511800 13.079680 -0.143689 39.235371 0.52251519E+03 0.12840003E+05 10.026799 7.625483 0.039092 1.974205 0.999498 30.604523 89.444929 0.597273 0.417318 -1.065467 -0.011401 0.008453 0.021548 0.025802 -0.006074 0.026725 -0.009281 0.052455 0.049573 -0.036170 -0.009277 0.045447 11.511681 10.527285 1.020951 -4.030026 15.765722 0.459577 8.242036 0.000003 12 C 12.339459 5.341262 13.408002 0.090140 31.702354 0.39739732E+03 0.91318949E+04 8.753876 6.665631 0.176027 2.057541 0.999640 27.118667 76.983006 0.635743 0.419265 -1.062787 -0.039594 0.038261 0.048429 0.073328 -0.033435 0.044897 -0.001629 0.026614 0.075300 -0.057356 -0.007634 0.064990 10.002287 9.281455 0.700279 -3.892332 12.927609 0.179883 7.797799 0.000001 13 C 10.788619 6.496256 14.635082 0.084201 32.146557 0.39744959E+03 0.91306793E+04 8.830673 6.655964 0.201800 2.065645 0.999639 27.127745 76.923790 0.637843 0.417995 -1.063910 0.037311 -0.031114 -0.047111 0.067673 -0.017730 0.020823 0.003416 0.058585 0.091408 -0.050518 0.005262 0.045257 10.215715 10.682546 1.311596 -3.699207 12.721600 -0.893682 7.243000 0.000001 14 C 11.404133 7.704102 14.370957 -0.129794 39.450203 0.50741492E+03 0.12377644E+05 10.082386 7.524249 0.024597 1.977900 0.999246 30.132125 87.736345 0.600118 0.418403 -1.064794 0.016258 -0.014089 -0.017910 0.027993 -0.010959 0.032144 0.006702 0.021904 0.070980 -0.035729 -0.010076 0.045804 11.716133 11.871974 1.759297 -4.522882 15.006858 -0.407691 8.269568 0.000002 15 C 10.814001 11.921460 7.485370 0.566179 24.049154 0.26018176E+03 0.54594033E+04 7.762355 5.760818 -0.141707 2.006043 0.999185 23.008091 65.549395 0.610260 0.478325 -1.013021 -0.036786 0.004029 -0.035694 0.051415 0.012684 -0.083025 -0.008214 0.059969 0.099487 -0.061514 -0.046750 0.108264 9.177306 9.926448 -0.628522 4.727234 8.768728 -0.230936 8.836743 0.000002 16 C 11.886391 11.688286 8.514356 0.031012 35.998399 0.43604980E+03 0.10218130E+05 9.600995 7.030664 -0.116288 1.972655 0.999090 27.126640 76.845129 0.614869 0.425097 -1.062980 0.026332 -0.006343 0.030844 0.041048 -0.006568 -0.036725 0.010681 0.031506 0.047799 -0.027653 -0.023200 0.050853 11.557135 12.238150 -0.134847 7.278380 10.013874 -0.979237 12.419381 0.000001 17 C 12.140211 10.419814 9.009590 -0.142921 36.346518 0.49209452E+03 0.11882750E+05 9.391297 7.309701 0.153479 2.009023 0.999615 30.113687 86.534739 0.622954 0.407176 -1.074723 -0.001772 0.029999 -0.006321 0.030709 0.011674 -0.024621 0.019751 0.023286 -0.007086 -0.038902 0.007732 0.031169 10.561780 9.548864 -0.356226 5.597665 10.401531 -1.144647 11.734945 0.000001 18 C 0.370577 10.272136 10.020235 0.100528 29.895670 0.37826929E+03 0.85602117E+04 8.314662 6.437761 0.264658 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0.130853 1.661936 0.13054197E+02 0.14534663E+03 2.302130 2.085740 -1.779011 1.996555 0.991533 4.589499 13.838406 0.440200 1.249687 -0.710691 -0.020413 -0.044424 0.020414 0.052981 0.005539 -0.012654 -0.004607 -0.002306 -0.022804 -0.016157 0.000273 0.015883 2.430341 2.143792 0.463775 -0.307587 3.106773 -0.577358 2.040459 -0.000000 205 H 11.589040 13.798208 17.750654 0.119160 1.885434 0.15994447E+02 0.18335492E+03 2.352408 2.204856 -1.267463 2.221932 0.996819 4.098774 11.685551 0.468770 1.139784 -0.743125 -0.027674 0.041873 -0.022158 0.054865 -0.012861 0.010513 -0.004954 -0.026566 -0.036427 -0.020993 -0.005533 0.026526 2.406438 2.187875 -0.439280 0.393888 2.739556 -0.440206 2.291881 0.000001 206 H 0.575156 14.077552 1.287608 0.084003 1.868615 0.15323097E+02 0.17473899E+03 2.382205 2.184121 -1.166857 2.258916 0.996077 4.291234 12.422163 0.460071 1.167449 -0.734653 0.012120 0.058962 0.024961 0.065165 -0.002153 0.010321 0.005532 -0.026430 -0.028000 -0.020066 0.001102 0.018964 2.487115 1.864577 0.285224 0.243509 3.204513 0.728586 2.392254 0.000000 207 H 1.526727 9.955640 1.233866 0.077918 2.167896 0.18147555E+02 0.21466322E+03 2.568306 2.329509 -1.425125 2.129373 0.994365 4.467156 12.927683 0.461769 1.121352 -0.746325 0.038954 -0.048974 0.016014 0.064594 -0.011716 0.009693 0.008017 -0.022842 -0.036092 -0.023418 0.000611 0.022807 2.709719 2.685502 -0.751088 0.610425 2.894864 -0.668720 2.548791 0.000000 208 H 12.460658 9.502814 17.777800 0.124356 1.760337 0.14785218E+02 0.16569958E+03 2.215485 2.095179 -1.280471 2.219236 0.997066 3.982772 11.118290 0.490870 1.113386 -0.749722 -0.009791 -0.050555 -0.022036 0.056011 -0.002951 0.007160 0.008016 -0.037248 -0.025419 -0.020323 -0.004507 0.024830 2.244639 1.817376 0.145817 0.198844 2.870230 0.434293 2.046313 0.000001 209 H 5.092391 14.274041 12.410931 0.118053 1.687194 0.13464658E+02 0.15075147E+03 2.304071 2.101317 -1.711764 2.013778 0.993521 4.642022 13.935772 0.444857 1.229756 -0.715115 -0.043814 0.002451 -0.028651 0.052408 0.000436 0.017242 -0.003788 0.011829 -0.004507 -0.016107 -0.004352 0.020459 2.428084 2.915311 0.115949 0.737251 2.059883 0.175068 2.309057 0.000001 210 H 6.323671 12.108933 13.020069 0.096394 1.869674 0.15009583E+02 0.17253774E+03 2.479863 2.228820 -1.638452 2.052458 0.990464 4.675805 14.186685 0.429317 1.241117 -0.714039 -0.027224 -0.059629 -0.017992 0.067974 0.006715 0.008675 0.010636 -0.010137 -0.023203 -0.015136 -0.003931 0.019066 2.636783 2.082968 0.473890 0.360797 3.591583 0.443172 2.235797 0.000001 211 H 9.190441 14.237355 15.275584 0.093646 1.975548 0.15262486E+02 0.17557884E+03 2.552278 2.232393 -1.564166 2.089412 0.990920 4.556587 13.676865 0.434823 1.224467 -0.718904 0.055750 0.002134 0.037037 0.066966 0.000377 0.017539 0.010454 -0.000850 -0.008481 -0.021183 0.001281 0.019902 2.780379 3.704230 -0.179885 0.839172 2.183978 -0.272095 2.452929 0.000001 212 H 8.044571 0.912647 14.779984 0.130853 1.661936 0.13054196E+02 0.14534661E+03 2.302130 2.085740 -1.779011 1.996555 0.991533 4.589499 13.838406 0.440200 1.249688 -0.710691 0.020413 0.044424 0.020414 0.052981 0.005539 0.012654 0.004607 -0.002306 -0.022804 -0.016157 0.000273 0.015883 2.430341 2.143792 0.463774 0.307587 3.106773 0.577358 2.040459 -0.000000 213 H 7.447460 1.746792 8.579654 0.119160 1.885433 0.15994440E+02 0.18335483E+03 2.352408 2.204856 -1.267463 2.221933 0.996819 4.098773 11.685549 0.468770 1.139785 -0.743124 0.027674 -0.041873 -0.022158 0.054865 -0.012861 -0.010513 0.004955 -0.026566 -0.036427 -0.020993 -0.005533 0.026526 2.406437 2.187875 -0.439280 -0.393888 2.739556 0.440206 2.291881 0.000001 214 H 5.770344 1.467448 10.458608 0.084003 1.868615 0.15323096E+02 0.17473896E+03 2.382205 2.184120 -1.166857 2.258916 0.996077 4.291234 12.422161 0.460071 1.167449 -0.734653 -0.012120 -0.058962 0.024961 0.065165 -0.002153 -0.010321 -0.005532 -0.026430 -0.028000 -0.020066 0.001102 0.018964 2.487114 1.864577 0.285224 -0.243509 3.204512 -0.728586 2.392253 0.000000 215 H 4.818773 5.589360 10.404866 0.077918 2.167897 0.18147562E+02 0.21466331E+03 2.568306 2.329509 -1.425125 2.129373 0.994365 4.467157 12.927686 0.461769 1.121351 -0.746325 -0.038954 0.048974 0.016014 0.064594 -0.011716 -0.009693 -0.008017 -0.022842 -0.036092 -0.023418 0.000611 0.022807 2.709720 2.685502 -0.751088 -0.610425 2.894865 0.668720 2.548792 0.000001 216 H 6.575842 6.042186 8.606800 0.124356 1.760337 0.14785226E+02 0.16569967E+03 2.215485 2.095180 -1.280471 2.219236 0.997066 3.982772 11.118289 0.490870 1.113386 -0.749722 0.009791 0.050555 -0.022036 0.056011 -0.002951 -0.007160 -0.008016 -0.037248 -0.025419 -0.020323 -0.004507 0.024830 2.244639 1.817376 0.145817 -0.198844 2.870230 -0.434292 2.046313 0.000001 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 0.000179 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= 115496 The rms potential error without charges in kcal/mol is= 1.85818 The rms potential error with partial charges in kcal/mol is= 0.52856 The RRMSE value at monopole order= 0.28445 The rms potential error with partial charges and cloud penetration in kcal/mol is= 0.50851 The RRMSE value at monopole order with cloud penetration is= 0.27366 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.48087 The RRMSE value at dipole order= 0.25879 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.45326 The RRMSE value at dipole order with cloud penetration= 0.24393 ****************************************************** 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.