114 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 11.516000 0.000000 0.000000 }, { 0.000000 14.777600 0.000000 }, { -4.285109 -7.388858 12.663538 }] Cu 3.615445 3.694371 6.331769 0.759844 Cu 3.615445 -3.694429 6.331769 0.759754 Cu -2.142555 3.694371 6.331769 0.757777 Cu -2.142555 -3.694429 6.331769 0.754512 Cu 0.000000 3.904833 0.000000 0.868144 Cu 0.000000 10.872767 0.000000 0.868049 H 2.718678 4.354917 9.186130 0.114086 H 0.722572 4.579531 10.351176 0.155936 H -1.258922 4.297284 9.196261 0.108892 H 0.727316 3.715061 5.926536 0.080785 H 4.512213 11.743743 3.477408 0.113315 H 6.508319 11.968368 2.312362 0.155877 H 8.489813 11.686110 3.467277 0.108665 H 6.503575 -3.673742 6.737002 0.081716 H 4.512213 3.033825 3.477408 0.114086 H 6.508319 2.809211 2.312362 0.155936 H 8.489813 3.091458 3.467277 0.108892 H 6.503575 3.673681 6.737002 0.080785 H 2.718678 -4.355001 9.186130 0.113315 H 0.722572 -4.579626 10.351176 0.155877 H -1.258922 -4.297368 9.196261 0.108665 H 0.727316 11.062484 5.926536 0.081716 W 0.995792 7.388783 3.811978 0.684705 W 6.235099 -0.000041 8.851560 0.684704 W 0.428023 -0.000016 3.505774 0.698062 W 6.802868 7.388758 9.157764 0.698062 C 2.272971 5.794276 4.520377 0.050538 C 0.574146 6.036640 2.189779 0.074902 C -0.558020 6.002641 4.395514 0.011491 C 0.311507 1.662470 2.128741 0.075947 C 1.787381 1.312230 4.546463 0.013797 C -0.704811 1.380206 4.737430 0.044860 C 1.909422 4.257387 8.739361 0.172199 C 0.724432 4.388904 9.440414 -0.126310 C -0.449408 4.226354 8.747212 0.164270 C 0.728177 3.876133 6.842869 0.246081 C 4.957920 -1.594540 8.143161 0.052964 C 6.656745 -1.352198 10.473759 0.074864 C 7.788911 -1.386177 8.268024 0.008312 C 6.919384 -5.726368 10.534797 0.076521 C 5.443510 8.701014 8.117075 0.012608 C 7.935702 8.768992 7.926108 0.044837 C 5.321469 11.646209 3.924177 0.173554 C 6.506459 11.777732 3.223124 -0.127842 C 7.680299 11.615176 3.916326 0.164584 C 6.502714 11.264938 5.820669 0.244904 C 4.957920 1.594466 8.143161 0.050538 C 6.656745 1.352102 10.473759 0.074901 C 7.788911 1.386101 8.268024 0.011490 C 6.919384 5.726272 10.534797 0.075946 C 5.443510 6.076512 8.117075 0.013797 C 7.935702 6.008536 7.926108 0.044860 C 5.321469 3.131355 3.924177 0.172198 C 6.506459 2.999838 3.223124 -0.126310 C 7.680299 3.162388 3.916326 0.164270 C 6.502714 3.512609 5.820669 0.246081 C 2.272971 8.983282 4.520377 0.052964 C 0.574146 8.740940 2.189779 0.074864 C -0.558020 8.774919 4.395514 0.008311 C 0.311507 13.115110 2.128741 0.076520 C 1.787381 -1.312272 4.546463 0.012608 C -0.704811 -1.380250 4.737430 0.044837 C 1.909422 -4.257467 8.739361 0.173554 C 0.724432 -4.388990 9.440414 -0.127841 C -0.449408 -4.226434 8.747212 0.164585 C 0.728177 -3.876196 6.842869 0.244903 C 2.730775 7.388788 2.527642 -0.052742 C 0.925525 7.388773 5.977190 -0.029132 C 4.500116 -0.000046 10.135896 -0.052741 C 6.305366 -0.000031 6.686348 -0.029132 C 2.252969 -0.000011 2.350353 -0.045632 C 9.943352 -0.000012 2.677072 -0.067706 C 4.977922 7.388753 10.313185 -0.045632 C -2.712461 7.388754 9.986466 -0.067706 N 2.916964 4.984905 4.985888 -0.313568 N 0.359215 5.294808 1.354745 -0.323182 N -1.308362 5.213516 4.727552 -0.346547 N 0.242357 2.506275 1.376780 -0.319835 N 2.510191 2.012686 5.095554 -0.333620 N -1.262592 2.169771 5.347812 -0.309678 N 1.911381 3.991396 7.440335 -0.217756 N -0.445907 3.970559 7.443628 -0.216214 N 4.313927 -2.403907 7.677650 -0.316352 N 6.871676 -2.094038 11.308793 -0.323284 N 8.539253 -2.175299 7.935986 -0.343491 N 6.988534 -4.882571 11.286758 -0.320085 N 4.720700 9.401474 7.567984 -0.332384 N 8.493483 9.558562 7.315726 -0.309014 N 5.319510 11.380206 5.223203 -0.216471 N 7.676798 11.359369 5.219910 -0.215543 N 4.313927 2.403837 7.677650 -0.313569 N 6.871676 2.093934 11.308793 -0.323178 N 8.539253 2.175226 7.935986 -0.346548 N 6.988534 4.882467 11.286758 -0.319831 N 4.720700 5.376056 7.567984 -0.333620 N 8.493483 5.218971 7.315726 -0.309678 N 5.319510 3.397346 5.223203 -0.217756 N 7.676798 3.418183 5.219910 -0.216214 N 2.916964 9.792649 4.985888 -0.316353 N 0.359215 9.482780 1.354745 -0.323281 N -1.308362 9.564041 4.727552 -0.343491 N 0.242357 12.271313 1.376780 -0.320081 N 2.510191 -2.012732 5.095554 -0.332384 N -1.262592 -2.169820 5.347812 -0.309015 N 1.911381 -3.991464 7.440335 -0.216471 N -0.445907 -3.970627 7.443628 -0.215543 N 3.631518 7.388792 1.836213 -0.300574 N 0.896470 7.388767 7.121467 -0.305344 N 3.599373 -0.000050 10.827325 -0.300574 N 6.334421 -0.000025 5.542071 -0.305344 N 3.230574 -0.000008 1.765297 -0.293654 N 8.880454 -0.000010 2.251577 -0.287354 N 4.000317 7.388750 10.898241 -0.293654 N -1.649563 7.388752 10.411961 -0.287353 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 3.615445 3.694371 6.331769 0.759844 80.416178 0.11822625E+04 0.32998326E+05 15.311922 11.413481 2.006194 2.522661 0.998902 42.272336 102.464105 0.531098 0.413194 -1.153348 0.000000 -0.000000 -0.000000 0.000000 -0.024712 0.032879 -0.038534 -0.019891 0.019678 -0.038336 -0.027795 0.066132 19.316546 25.557283 -4.911973 1.075016 18.326023 -2.081829 14.066331 0.880096 2 Cu 3.615445 -3.694429 6.331769 0.759754 80.461760 0.11828201E+04 0.33017982E+05 15.316371 11.415105 2.009797 2.523368 0.998948 42.286567 102.506985 0.531131 0.413116 -1.153395 0.000000 -0.000000 0.000000 0.000000 0.025371 0.034053 0.038928 -0.021525 0.020080 -0.039760 -0.027895 0.067656 19.324058 25.566611 4.920812 1.082227 18.334834 2.090736 14.070728 0.880079 3 Cu -2.142555 3.694371 6.331769 0.757777 79.636865 0.11999789E+04 0.33615096E+05 15.205730 11.509836 1.989304 2.516700 0.998733 42.360621 102.840478 0.528140 0.413996 -1.152874 0.000000 0.000000 -0.000000 0.000000 -0.026464 -0.035036 0.037367 -0.027997 -0.045864 -0.048716 -0.019408 0.068124 18.812849 23.903528 -0.459893 -0.160425 18.833437 3.464452 13.701582 0.880284 4 Cu -2.142555 -3.694429 6.331769 0.754512 79.964578 0.12061098E+04 0.33832684E+05 15.246574 11.540398 2.001831 2.518914 0.998768 42.455698 103.168782 0.527315 0.414082 -1.152720 -0.000000 0.000000 -0.000000 0.000000 0.025792 -0.035152 -0.036361 -0.028483 -0.046676 -0.048799 -0.018278 0.067077 18.864263 23.973430 0.459082 -0.162644 18.884671 -3.474445 13.734687 0.880252 5 Cu 0.000000 3.904833 0.000000 0.868144 63.015888 0.69966174E+03 0.17248193E+05 13.272109 8.834061 1.767686 2.479395 0.999759 39.474876 91.999458 0.594000 0.418277 -1.141823 -0.000024 0.000195 0.000303 0.000361 -0.000133 -0.003589 -0.000686 0.022008 -0.032840 -0.011490 -0.005449 0.016940 17.905403 7.473675 0.000510 3.049890 21.002811 0.003615 25.239724 0.851804 6 Cu 0.000000 10.872767 0.000000 0.868049 63.021497 0.69972745E+03 0.17250269E+05 13.273047 8.834621 1.767424 2.479307 0.999758 39.475577 92.003203 0.593965 0.418291 -1.141810 0.000024 -0.000195 -0.000303 0.000361 -0.000132 -0.003603 -0.000686 0.022066 -0.032890 -0.011510 -0.005470 0.016979 17.906745 7.474145 0.000509 3.050140 21.004373 0.003612 25.241718 0.851725 7 H 2.718678 4.354917 9.186130 0.114086 1.145978 0.80540990E+01 0.78920717E+02 1.803046 1.656277 -0.852377 2.491147 0.999323 3.311634 9.155212 0.489386 1.277262 -0.711801 0.042718 0.007919 0.029712 0.052634 -0.000340 0.012741 0.002505 0.018724 0.024575 -0.014005 -0.005631 0.019636 1.876197 2.517413 0.107803 0.446956 1.432130 0.072401 1.679047 0.001412 8 H 0.722572 4.579531 10.351176 0.155936 0.969202 0.66430338E+01 0.61280262E+02 1.541773 1.453360 -0.784107 2.542169 0.999806 2.886797 7.440400 0.556853 1.192371 -0.733049 0.000232 0.012105 0.039827 0.041627 0.001379 0.000438 0.004999 0.023764 0.043498 -0.019928 0.004664 0.015264 1.565780 1.318741 -0.008903 -0.010286 1.258722 0.173300 2.119878 0.001058 9 H -1.258922 4.297284 9.196261 0.108892 1.135008 0.79882984E+01 0.78579828E+02 1.823372 1.672208 -0.974435 2.429733 0.997933 3.460794 9.773478 0.474342 1.312676 -0.702774 -0.041910 0.005960 0.029199 0.051426 -0.001510 -0.011225 0.000938 0.021250 0.025390 -0.014965 -0.003824 0.018788 1.901800 2.532179 -0.088932 -0.481805 1.446908 0.066049 1.726313 0.001303 10 H 0.727316 3.715061 5.926536 0.080785 1.070660 0.79576443E+01 0.79290851E+02 1.817278 1.714764 -1.418647 2.193070 0.993639 4.035619 11.999707 0.443621 1.385656 -0.683820 -0.000338 -0.008035 -0.056955 0.057520 0.001273 0.000688 0.002636 -0.000586 0.062718 -0.011799 -0.009349 0.021148 1.851304 1.623193 0.014337 -0.004400 1.557768 0.221211 2.372950 0.000940 11 H 4.512213 11.743743 3.477408 0.113315 1.147567 0.80648361E+01 0.79020429E+02 1.801278 1.654680 -0.847004 2.492521 0.999360 3.313683 9.148517 0.491019 1.273104 -0.712668 -0.042919 0.007676 -0.030115 0.052989 0.000286 0.012889 -0.002655 0.018993 0.023618 -0.014039 -0.005713 0.019752 1.874351 2.514839 -0.107688 0.446460 1.430809 -0.072314 1.677406 0.001412 12 H 6.508319 11.968368 2.312362 0.155877 0.969820 0.66478502E+01 0.61322112E+02 1.540538 1.452374 -0.782676 2.541847 0.999807 2.888788 7.439947 0.558038 1.189890 -0.733594 -0.000236 0.011933 -0.040082 0.041821 -0.001365 0.000432 -0.004980 0.023682 0.043255 -0.019843 0.004663 0.015181 1.564453 1.317900 0.008857 -0.010130 1.257899 -0.173008 2.117559 0.001058 13 H 8.489813 11.686110 3.467277 0.108665 1.142297 0.80527643E+01 0.79423218E+02 1.835960 1.682554 -0.992575 2.422127 0.997629 3.475683 9.848684 0.471063 1.318331 -0.701578 0.041648 0.005721 -0.028904 0.051017 0.001417 -0.011508 -0.000819 0.021688 0.025709 -0.015221 -0.003966 0.019187 1.915593 2.553347 0.090039 -0.487627 1.455295 -0.066861 1.738136 0.001304 14 H 6.503575 -3.673742 6.737002 0.081716 1.070625 0.79638862E+01 0.79441865E+02 1.824103 1.720742 -1.453368 2.179486 0.993229 4.048569 12.081304 0.440397 1.394241 -0.682136 0.000195 -0.008246 0.056364 0.056965 -0.001078 0.000647 -0.002527 -0.000857 0.062701 -0.011636 -0.009486 0.021122 1.858448 1.629073 -0.014415 -0.004537 1.563024 -0.222619 2.383248 0.000942 15 H 4.512213 3.033825 3.477408 0.114086 1.145977 0.80540909E+01 0.78920615E+02 1.803045 1.656276 -0.852378 2.491147 0.999323 3.311633 9.155207 0.489387 1.277262 -0.711801 -0.042718 -0.007919 -0.029712 0.052634 -0.000340 0.012741 0.002505 0.018725 0.024576 -0.014005 -0.005631 0.019636 1.876195 2.517410 0.107803 0.446956 1.432130 0.072401 1.679046 0.001412 16 H 6.508319 2.809211 2.312362 0.155936 0.969203 0.66430438E+01 0.61280378E+02 1.541774 1.453361 -0.784108 2.542168 0.999806 2.886799 7.440407 0.556853 1.192371 -0.733049 -0.000232 -0.012105 -0.039827 0.041627 0.001379 0.000438 0.004999 0.023765 0.043498 -0.019928 0.004664 0.015264 1.565781 1.318741 -0.008903 -0.010286 1.258723 0.173300 2.119880 0.001058 17 H 8.489813 3.091458 3.467277 0.108892 1.135007 0.79882836E+01 0.78579647E+02 1.823370 1.672207 -0.974432 2.429735 0.997933 3.460790 9.773465 0.474342 1.312677 -0.702774 0.041910 -0.005960 -0.029200 0.051426 -0.001510 -0.011225 0.000938 0.021250 0.025390 -0.014965 -0.003824 0.018788 1.901799 2.532177 -0.088932 -0.481804 1.446907 0.066049 1.726311 0.001303 18 H 6.503575 3.673681 6.737002 0.080785 1.070659 0.79576326E+01 0.79290700E+02 1.817277 1.714763 -1.418646 2.193071 0.993639 4.035615 11.999690 0.443621 1.385656 -0.683820 0.000338 0.008035 0.056955 0.057520 0.001273 0.000688 0.002636 -0.000586 0.062718 -0.011799 -0.009349 0.021148 1.851302 1.623192 0.014337 -0.004400 1.557767 0.221210 2.372948 0.000940 19 H 2.718678 -4.355001 9.186130 0.113315 1.147566 0.80648296E+01 0.79020339E+02 1.801276 1.654679 -0.847003 2.492521 0.999360 3.313682 9.148509 0.491020 1.273103 -0.712668 0.042919 -0.007676 0.030115 0.052989 0.000286 0.012889 -0.002655 0.018993 0.023618 -0.014039 -0.005713 0.019752 1.874349 2.514836 -0.107688 0.446459 1.430808 -0.072314 1.677404 0.001412 20 H 0.722572 -4.579626 10.351176 0.155877 0.969819 0.66478370E+01 0.61321947E+02 1.540535 1.452371 -0.782676 2.541847 0.999807 2.888786 7.439934 0.558039 1.189888 -0.733595 0.000236 -0.011933 0.040082 0.041821 -0.001365 0.000433 -0.004980 0.023682 0.043255 -0.019843 0.004663 0.015181 1.564450 1.317897 0.008857 -0.010130 1.257897 -0.173007 2.117554 0.001058 21 H -1.258922 -4.297368 9.196261 0.108665 1.142296 0.80527608E+01 0.79423179E+02 1.835961 1.682555 -0.992573 2.422128 0.997629 3.475681 9.848680 0.471063 1.318332 -0.701578 -0.041648 -0.005721 0.028904 0.051017 0.001417 -0.011508 -0.000819 0.021689 0.025708 -0.015221 -0.003966 0.019187 1.915593 2.553348 0.090039 -0.487627 1.455296 -0.066861 1.738136 0.001303 22 H 0.727316 11.062484 5.926536 0.081716 1.070624 0.79638754E+01 0.79441733E+02 1.824102 1.720741 -1.453368 2.179486 0.993229 4.048566 12.081294 0.440397 1.394241 -0.682136 -0.000195 0.008246 -0.056364 0.056965 -0.001078 0.000647 -0.002527 -0.000857 0.062701 -0.011636 -0.009486 0.021122 1.858447 1.629072 -0.014415 -0.004537 1.563023 -0.222619 2.383247 0.000943 23 W 0.995792 7.388783 3.811978 0.684705 219.363928 0.30861170E+04 0.10904996E+06 28.639370 18.510493 3.108276 2.453677 0.995354 114.227737 307.484130 0.416330 0.416346 -1.155778 -0.004454 0.000113 0.007771 0.008958 -0.001302 0.011919 -0.000172 0.054707 0.016358 -0.030111 -0.000251 0.030362 37.101723 28.621652 -0.007284 -0.623319 45.005758 0.004779 37.677759 0.626334 24 W 6.235099 -0.000041 8.851560 0.684704 219.363976 0.30861177E+04 0.10905000E+06 28.639375 18.510496 3.108276 2.453677 0.995354 114.227756 307.484200 0.416330 0.416346 -1.155778 0.004454 -0.000113 -0.007771 0.008958 -0.001302 0.011919 -0.000173 0.054708 0.016361 -0.030112 -0.000250 0.030362 37.101729 28.621657 -0.007292 -0.623319 45.005766 0.004715 37.677765 0.626328 25 W 0.428023 -0.000016 3.505774 0.698062 220.095395 0.30346918E+04 0.10682637E+06 28.729950 18.388064 3.113849 2.456241 0.995345 113.956204 306.574960 0.416441 0.417819 -1.154293 -0.002455 0.000168 0.003133 0.003984 -0.000867 0.003864 0.000125 0.040770 0.109394 -0.038636 0.001742 0.036894 37.375787 36.482461 0.002224 -0.090578 44.615895 -0.002065 31.029003 0.637000 26 W 6.802868 7.388758 9.157764 0.698062 220.095394 0.30346914E+04 0.10682635E+06 28.729952 18.388064 3.113845 2.456240 0.995345 113.956193 306.574939 0.416441 0.417820 -1.154292 0.002454 -0.000168 -0.003133 0.003984 -0.000867 0.003864 0.000125 0.040770 0.109391 -0.038636 0.001743 0.036894 37.375791 36.482461 0.002224 -0.090576 44.615904 -0.002023 31.029007 0.637003 27 C 2.272971 5.794276 4.520377 0.050538 39.761095 0.49303150E+03 0.11896887E+05 10.184446 7.640936 0.506508 2.133476 0.999887 28.684493 82.079051 0.571607 0.444068 -1.052921 0.039241 -0.014448 0.003399 0.041954 0.112873 -0.071094 0.085510 0.055955 0.151197 -0.192387 0.090278 0.102109 12.063396 11.186527 -6.043225 3.220474 15.439362 -4.910873 9.564300 -0.009551 28 C 0.574146 6.036640 2.189779 0.074902 41.035333 0.48587834E+03 0.11677514E+05 10.391015 7.582610 0.453772 2.117911 0.999894 28.452794 81.162494 0.574304 0.443753 -1.053470 0.005637 -0.022756 -0.034584 0.041781 -0.019914 -0.046118 -0.144457 0.116389 -0.163642 -0.195694 0.080893 0.114801 12.453154 7.142846 2.325618 2.231864 13.764877 7.166380 16.451738 -0.012911 29 C -0.558020 6.002641 4.395514 0.011491 38.648041 0.51933471E+03 0.12695511E+05 9.947330 7.817102 0.369489 2.074527 0.999765 29.636885 85.357769 0.567842 0.441241 -1.054602 -0.025178 -0.004569 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-1.090789 0.005174 -0.016191 0.005431 0.017844 0.031713 -0.015329 0.124643 0.050881 -0.109706 -0.152773 0.046024 0.106749 13.715564 6.817901 -2.365908 2.978854 15.296841 -8.949197 19.031951 0.097696 101 N -1.308362 9.564041 4.727552 -0.343491 40.610345 0.57520334E+03 0.14229619E+05 9.813549 7.880099 0.353195 2.100196 0.999148 30.132984 83.499728 0.611591 0.404830 -1.092354 0.024419 -0.045183 -0.016141 0.053836 0.133169 0.043836 -0.056122 -0.000999 0.161021 -0.181283 0.072802 0.108481 11.104976 12.132189 -5.919887 -2.899959 13.012350 3.275486 8.170388 0.037000 102 N 0.242357 12.271313 1.376780 -0.320081 45.720838 0.54806714E+03 0.13408017E+05 10.678648 7.701369 0.332912 2.100864 0.999411 29.426081 81.335558 0.616939 0.405820 -1.090668 0.011035 0.015570 0.004821 0.019683 -0.015471 -0.000506 -0.125248 0.077998 -0.035174 -0.148849 0.043865 0.104984 12.993933 6.185764 0.780947 0.957991 16.041460 8.529120 16.754576 0.097851 103 N 2.510191 -2.012732 5.095554 -0.332384 42.761592 0.58686128E+03 0.14573539E+05 10.164525 7.966075 0.389625 2.120726 0.998666 29.805698 82.427061 0.608264 0.405494 -1.093217 -0.014138 0.043579 -0.022576 0.051075 0.102422 -0.071838 0.080647 -0.023920 0.075999 -0.173762 0.075289 0.098472 11.683960 12.769070 -5.345123 3.848883 13.202695 -4.516418 9.080116 0.036622 104 N -1.262592 -2.169820 5.347812 -0.309015 46.558796 0.59095613E+03 0.14768854E+05 10.898802 8.095480 0.056813 2.016664 0.997837 29.853171 84.081019 0.589323 0.415874 -1.081322 -0.006058 0.018192 0.004368 0.019666 -0.079917 0.055256 0.087665 0.042932 0.028280 -0.153126 0.068393 0.084733 12.926782 12.091912 5.582005 -3.975706 16.028460 -6.309313 10.659974 0.083963 105 N 1.911381 -3.991464 7.440335 -0.216471 36.094845 0.50893116E+03 0.12234821E+05 9.179229 7.345904 -0.067786 2.007436 0.999168 27.508132 75.628899 0.640774 0.397615 -1.095113 -0.084499 -0.019479 0.068136 0.110282 -0.015860 0.052927 0.009056 -0.077948 0.018446 -0.079000 0.038313 0.040687 10.437755 15.010337 0.356679 0.960815 5.657596 -1.240609 10.645330 0.077236 106 N -0.445907 -3.970627 7.443628 -0.215543 36.048413 0.50332057E+03 0.12070337E+05 9.166957 7.302036 -0.037334 2.017827 0.999234 27.464917 75.496948 0.642920 0.397260 -1.095005 0.082978 -0.021181 0.069702 0.110419 0.019784 -0.048763 0.004712 -0.082924 0.015548 -0.077283 0.031490 0.045793 10.408875 14.740349 -0.216446 -1.209162 5.628509 -1.424925 10.857768 0.078937 107 N 3.631518 7.388792 1.836213 -0.300574 31.769339 0.50468561E+03 0.12082190E+05 8.165676 7.266017 0.465197 2.116448 0.999882 30.017984 81.798881 0.652196 0.392286 -1.101103 -0.091485 0.000363 0.064462 0.111915 -0.000425 0.175544 0.000111 -0.221341 -0.021902 -0.239648 0.114319 0.125329 8.234121 10.062270 -0.000044 -3.261861 5.899625 0.000169 8.740469 0.016333 108 N 0.896470 7.388767 7.121467 -0.305344 28.764265 0.51809001E+03 0.12437462E+05 7.582482 7.340854 1.005062 2.309112 0.999528 29.183902 78.657313 0.654124 0.390049 -1.106861 0.002522 -0.000028 -0.096348 0.096381 -0.000266 0.008248 0.000027 0.001890 -0.681277 -0.227291 0.112568 0.114723 7.399831 5.656762 -0.000044 -0.266224 6.989681 -0.000313 9.553050 0.013635 109 N 3.599373 -0.000050 10.827325 -0.300574 31.769375 0.50468637E+03 0.12082214E+05 8.165683 7.266024 0.465196 2.116447 0.999882 30.017997 81.798942 0.652195 0.392287 -1.101103 0.091485 -0.000364 -0.064462 0.111915 -0.000426 0.175543 0.000110 -0.221341 -0.021903 -0.239648 0.114319 0.125329 8.234129 10.062279 -0.000046 -3.261864 5.899630 0.000171 8.740478 0.016332 110 N 6.334421 -0.000025 5.542071 -0.305344 28.764282 0.51809045E+03 0.12437476E+05 7.582486 7.340858 1.005060 2.309111 0.999528 29.183909 78.657348 0.654124 0.390049 -1.106861 -0.002522 0.000028 0.096348 0.096381 -0.000266 0.008248 0.000027 0.001890 -0.681278 -0.227292 0.112568 0.114723 7.399835 5.656765 -0.000043 -0.266224 6.989685 -0.000312 9.553056 0.013630 111 N 3.230574 -0.000008 1.765297 -0.293654 31.293348 0.49522785E+03 0.11778037E+05 8.042388 7.158342 0.623445 2.170062 0.999793 29.590315 79.884810 0.663723 0.388017 -1.106162 -0.097154 -0.000125 0.050164 0.109341 0.000293 0.157292 0.000045 -0.247830 0.109771 -0.233733 0.105619 0.128114 8.235621 10.595666 0.000173 -2.552451 5.778934 -0.000062 8.332263 0.024006 112 N 8.880454 -0.000010 2.251577 -0.287354 31.218998 0.51019770E+03 0.12223086E+05 8.052311 7.297495 0.760523 2.219100 0.999735 29.490234 79.870782 0.653166 0.391418 -1.103902 0.100570 0.000180 0.028009 0.104398 0.000078 -0.117840 -0.000243 -0.283768 0.219870 -0.225071 0.105235 0.119836 8.144532 11.089360 0.000020 1.453631 6.146243 -0.000231 7.197993 0.023558 113 N 4.000317 7.388750 10.898241 -0.293654 31.293335 0.49522757E+03 0.11778029E+05 8.042386 7.158341 0.623445 2.170062 0.999793 29.590307 79.884782 0.663723 0.388017 -1.106162 0.097154 0.000126 -0.050164 0.109341 0.000293 0.157292 0.000045 -0.247830 0.109770 -0.233733 0.105618 0.128115 8.235619 10.595663 0.000174 -2.552451 5.778932 -0.000063 8.332261 0.024000 114 N -1.649563 7.388752 10.411961 -0.287353 31.218984 0.51019742E+03 0.12223078E+05 8.052308 7.297493 0.760523 2.219100 0.999735 29.490228 79.870759 0.653166 0.391418 -1.103902 -0.100570 -0.000179 -0.028009 0.104397 0.000078 -0.117840 -0.000243 -0.283768 0.219870 -0.225071 0.105234 0.119836 8.144529 11.089356 0.000018 1.453631 6.146241 -0.000232 7.197991 0.023561 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 9.875913 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= 66454 The rms potential error without charges in kcal/mol is= 7.69792 The rms potential error with partial charges in kcal/mol is= 2.63155 The RRMSE value at monopole order= 0.34185 The rms potential error with partial charges and cloud penetration in kcal/mol is= 2.61325 The RRMSE value at monopole order with cloud penetration is= 0.33947 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 1.80395 The RRMSE value at dipole order= 0.23434 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 1.78474 The RRMSE value at dipole order with cloud penetration= 0.23185 ****************************************************** 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.