128 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 13.279600 0.000000 0.000000 }, { 0.000000 14.999200 0.000000 }, { -2.556520 -7.499587 14.039826 }] Nd 11.789734 11.784576 5.094210 2.053728 Nd 5.573146 4.284980 8.945616 2.053750 Nd -1.066654 -4.284963 8.945616 2.053728 Nd 5.149934 3.214633 5.094210 2.053750 H 0.321052 8.680039 1.606156 0.119288 H -1.215713 0.608980 13.641095 0.118370 H -0.524825 4.471273 12.902600 0.113928 H 1.057396 12.542332 0.873277 0.120844 H 0.469670 2.849859 11.568817 0.069450 H 1.858612 2.351884 10.016012 0.130078 H -0.624581 -0.760451 9.541466 0.138864 H 1.561438 0.535477 6.455512 0.127475 H 3.762228 1.180449 12.433670 0.119975 H 5.298993 8.108568 0.398731 0.118155 H 4.608105 11.970863 1.137226 0.113694 H 3.025884 5.042743 13.166549 0.119582 H 3.613610 10.349450 2.471009 0.070391 H 2.224668 9.851478 4.023814 0.130919 H 4.707861 6.739145 4.498360 0.136328 H 2.521842 8.035078 7.584314 0.127645 H 10.402028 -1.180426 12.433670 0.119288 H 11.938793 6.890633 0.398731 0.118370 H 11.247905 3.028340 1.137226 0.113928 H 9.665684 -5.042719 13.166549 0.120844 H 10.253410 4.649754 2.471009 0.069450 H 8.864468 5.147729 4.023814 0.130078 H 11.347661 8.260064 4.498360 0.138864 H 9.161642 6.964136 7.584314 0.127475 H 6.960852 6.319164 1.606156 0.119975 H 5.424087 -0.608955 13.641095 0.118155 H 6.114975 -4.471250 12.902600 0.113694 H 7.697196 2.456870 0.873277 0.119582 H 7.109470 -2.849837 11.568817 0.070391 H 8.498412 -2.351865 10.016012 0.130919 H 6.015219 0.760468 9.541466 0.136328 H 8.201238 -0.535465 6.455512 0.127645 C -0.227092 11.054413 2.661951 0.586903 C 0.506696 10.656933 1.418022 -0.010550 C 0.644570 9.349002 1.047371 -0.099488 C -1.295235 1.501433 13.888196 -0.118828 C -0.797803 2.512378 13.059846 0.082580 C -0.877658 3.805309 13.447345 -0.146937 C 1.080738 11.652879 0.606520 -0.107020 C -0.190568 2.185394 11.759758 0.061508 C 2.966091 2.500374 7.609586 0.669269 C 1.900044 1.583923 8.140291 -0.011876 C 1.474939 1.706918 9.468459 -0.184627 C 0.483875 0.872963 9.973892 0.229646 C -0.021821 -0.149983 9.184854 -0.185111 C 0.378358 -0.256479 7.862303 -0.013355 C 1.315182 0.607474 7.348445 -0.123475 C -0.208734 -1.331922 6.980601 0.644959 C 4.310372 3.554821 11.377875 0.588613 C 3.576584 3.157343 12.621804 -0.010247 C 3.438710 1.849413 12.992455 -0.099337 C 5.378515 9.001020 0.151630 -0.119991 C 4.881083 10.011967 0.979980 0.082940 C 4.960938 11.304898 0.592481 -0.147023 C 3.002542 4.153291 13.433306 -0.106506 C 4.273848 9.684986 2.280068 0.061681 C 1.117189 9.999973 6.430240 0.671228 C 2.183236 9.083521 5.899535 -0.013720 C 2.608341 9.206513 4.571367 -0.185250 C 3.599405 8.372557 4.065934 0.230715 C 4.105101 7.349612 4.854972 -0.183006 C 3.704922 7.243119 6.177523 -0.012977 C 2.768098 8.107074 6.691381 -0.122401 C 4.292014 6.167678 7.059225 0.642097 C 10.950172 -3.554800 11.377875 0.586903 C 10.216384 -3.157320 12.621804 -0.010550 C 10.078510 -1.849389 12.992455 -0.099488 C 12.018315 5.998180 0.151630 -0.118828 C 11.520883 4.987235 0.979980 0.082580 C 11.600738 3.694304 0.592481 -0.146937 C 9.642342 -4.153266 13.433306 -0.107020 C 10.913648 5.314219 2.280068 0.061508 C 7.756989 4.999239 6.430240 0.669269 C 8.823036 5.915690 5.899535 -0.011876 C 9.248141 5.792695 4.571367 -0.184627 C 10.239205 6.626650 4.065934 0.229647 C 10.744901 7.649596 4.854972 -0.185111 C 10.344722 7.756092 6.177523 -0.013355 C 9.407898 6.892139 6.691381 -0.123476 C 10.931814 8.831535 7.059225 0.644959 C 6.412708 3.944792 2.661951 0.588613 C 7.146496 4.342270 1.418022 -0.010247 C 7.284370 5.650200 1.047371 -0.099337 C 5.344565 -1.501407 13.888196 -0.119991 C 5.841997 -2.512354 13.059846 0.082940 C 5.762142 -3.805285 13.447345 -0.147023 C 7.720538 3.346322 0.606520 -0.106506 C 6.449232 -2.185373 11.759758 0.061681 C 9.605891 -2.500360 7.609586 0.671228 C 8.539844 -1.583908 8.140291 -0.013721 C 8.114739 -1.706900 9.468459 -0.185250 C 7.123675 -0.872944 9.973892 0.230715 C 6.617979 0.150001 9.184854 -0.183006 C 7.018158 0.256494 7.862303 -0.012977 C 7.954982 -0.607461 7.348445 -0.122402 C 6.431066 1.331935 6.980601 0.642097 N -0.030204 1.022956 11.302060 -0.282117 N 4.113484 8.522548 2.737766 -0.283182 N 10.753284 6.476657 2.737766 -0.282117 N 6.609596 -1.022935 11.302060 -0.283182 O 12.358737 10.188960 3.255836 -0.656800 O -0.120167 12.222851 3.059278 -0.639668 O 3.414942 3.368828 8.389919 -0.628893 O 3.303579 2.338381 6.397949 -0.707507 O -0.167172 -1.211930 5.745939 -0.588274 O -0.710246 -2.371367 7.517765 -0.762182 O 5.004143 2.689367 10.783990 -0.658220 O 4.203447 4.723258 10.980548 -0.639996 O 0.668338 10.868426 5.649907 -0.629895 O 0.779701 9.837982 7.641877 -0.707948 O 4.250452 6.287672 8.293887 -0.588438 O 4.793526 5.128233 6.522061 -0.759757 O -1.635657 -2.689347 10.783990 -0.656800 O 10.843247 -4.723238 10.980548 -0.639668 O 7.308138 4.130785 5.649907 -0.628893 O 7.419501 5.161232 7.641877 -0.707507 O 10.890252 8.711543 8.293887 -0.588274 O 11.433326 9.870980 6.522061 -0.762182 O 5.718937 4.810246 3.255836 -0.658220 O 6.519633 2.776355 3.059278 -0.639996 O 10.054742 -3.368813 8.389919 -0.629895 O 9.943379 -2.338369 6.397949 -0.707948 O 6.472628 1.211941 5.745939 -0.588438 O 5.929554 2.371380 7.517765 -0.759757 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 Nd 11.789734 11.784576 5.094210 2.053728 138.319646 0.32623595E+04 0.11349734E+06 17.591311 15.208929 2.630656 2.474336 0.999808 85.744858 208.019622 0.662149 0.265887 -1.331537 0.017119 -0.008538 0.015286 0.024487 -0.032635 0.113151 -0.088972 0.035103 -0.283620 -0.174966 0.011089 0.163877 21.090913 19.326161 -3.354767 -5.416002 19.529896 7.014056 24.416681 0.000004 2 Nd 5.573146 4.284980 8.945616 2.053750 138.265672 0.32608180E+04 0.11342898E+06 17.586428 15.204938 2.630042 2.474471 0.999806 85.731746 207.966353 0.662269 0.265873 -1.331570 -0.017639 -0.008814 -0.014749 0.024624 0.033309 0.113830 0.088504 0.031969 -0.285085 -0.175358 0.011095 0.164263 21.084977 19.321311 3.354152 -5.413337 19.526648 -7.015208 24.406971 0.000004 3 Nd -1.066654 -4.284963 8.945616 2.053728 138.319670 0.32623602E+04 0.11349737E+06 17.591314 15.208931 2.630656 2.474336 0.999808 85.744860 208.019635 0.662149 0.265887 -1.331537 -0.017119 0.008538 -0.015286 0.024487 -0.032635 0.113151 -0.088972 0.035103 -0.283621 -0.174966 0.011089 0.163877 21.090916 19.326164 -3.354767 -5.416003 19.529899 7.014057 24.416685 0.000002 4 Nd 5.149934 3.214633 5.094210 2.053750 138.265678 0.32608182E+04 0.11342899E+06 17.586428 15.204938 2.630042 2.474471 0.999806 85.731747 207.966358 0.662269 0.265873 -1.331570 0.017639 0.008814 0.014749 0.024624 0.033309 0.113830 0.088504 0.031969 -0.285085 -0.175358 0.011095 0.164263 21.084977 19.321311 3.354152 -5.413337 19.526649 -7.015208 24.406971 0.000001 5 H 0.321052 8.680039 1.606156 0.119288 1.117201 0.82797759E+01 0.82082174E+02 1.791377 1.694162 -0.999054 2.412419 0.997825 3.491919 9.861286 0.475284 1.299937 -0.705330 -0.011396 -0.027603 0.024337 0.038523 -0.002157 -0.004965 -0.003940 -0.023474 0.004027 -0.014440 0.001972 0.012468 1.823743 1.649489 0.309692 -0.270741 1.913835 -0.304194 1.907905 0.000001 6 H -1.215713 0.608980 13.641095 0.118370 1.210327 0.91680632E+01 0.92890660E+02 1.855553 1.756772 -1.201114 2.312134 0.995607 3.589478 10.125222 0.478881 1.262363 -0.713144 0.003468 -0.036717 -0.005101 0.037232 0.000839 -0.001518 -0.005929 -0.020618 -0.021897 -0.009425 -0.006139 0.015565 1.875674 1.570922 0.079684 -0.085566 2.336312 0.319964 1.719787 0.000002 7 H -0.524825 4.471273 12.902600 0.113928 1.162210 0.85153143E+01 0.83304243E+02 1.704489 1.615757 -0.866058 2.465857 0.999071 3.249323 8.531097 0.544574 1.149695 -0.742226 0.011794 0.029247 -0.018017 0.036320 0.004488 -0.008294 -0.001522 -0.028708 -0.001059 -0.018422 0.002665 0.015757 1.731166 1.524235 0.167363 -0.237391 1.886930 -0.332448 1.782332 0.000005 8 H 1.057396 12.542332 0.873277 0.120844 1.118799 0.80048984E+01 0.77018249E+02 1.653025 1.558600 -0.905507 2.453720 0.998983 3.174840 8.234352 0.559401 1.138007 -0.745012 0.001076 0.039766 0.011496 0.041409 0.005155 -0.007788 0.000041 -0.027797 -0.011087 -0.017315 0.000547 0.016768 1.692095 1.367256 -0.088432 -0.093859 2.168388 0.250800 1.540640 0.000007 9 H 0.469670 2.849859 11.568817 0.069450 1.444321 0.12066703E+02 0.13049036E+03 2.050290 1.976879 -1.372979 2.201237 0.994069 4.050943 11.670018 0.466351 1.214515 -0.722612 0.038927 0.014375 0.008467 0.042352 0.006370 -0.006510 0.006263 0.002254 -0.008296 -0.013002 0.004952 0.008051 2.082769 2.177365 0.350068 -0.359345 2.018256 0.027882 2.052688 0.000002 10 H 1.858612 2.351884 10.016012 0.130078 1.024050 0.75446807E+01 0.73766767E+02 1.739425 1.651758 -1.296356 2.277460 0.993813 3.655622 10.572213 0.461958 1.356074 -0.691381 0.018373 0.024313 0.018757 0.035784 0.005406 0.003256 0.004235 -0.007110 0.004059 -0.007259 -0.002049 0.009308 1.779310 1.710188 0.317960 0.099539 1.702325 0.324250 1.925418 0.000001 11 H -0.624581 -0.760451 9.541466 0.138864 1.063999 0.75609594E+01 0.74496448E+02 1.833533 1.690140 -1.412757 2.227236 0.992827 3.772551 11.211165 0.438781 1.416772 -0.678983 -0.025128 -0.022500 0.015284 0.037031 0.007117 -0.001353 -0.003111 0.010841 -0.003311 -0.009027 -0.001085 0.010112 1.911806 1.970089 0.595084 -0.251775 2.045939 -0.122674 1.719390 0.000001 12 H 1.561438 0.535477 6.455512 0.127475 1.135111 0.84948618E+01 0.83849142E+02 1.732750 1.654833 -1.134721 2.349238 0.996763 3.389334 9.220990 0.513311 1.208881 -0.726021 0.009349 -0.003409 -0.039203 0.040446 -0.000285 -0.005240 0.003888 -0.004825 0.034326 -0.009529 -0.004100 0.013628 1.751500 1.568728 0.154241 -0.198709 1.547600 0.092097 2.138173 0.000004 13 H 3.762228 1.180449 12.433670 0.119975 1.118331 0.82923073E+01 0.82260623E+02 1.794761 1.697158 -1.012130 2.407507 0.997642 3.494217 9.880101 0.474012 1.302568 -0.704775 0.011575 -0.027721 -0.023659 0.038239 0.002244 -0.004764 0.004163 -0.023286 0.004660 -0.014351 0.001889 0.012463 1.827271 1.652467 -0.310655 -0.271610 1.917636 0.305090 1.911712 0.000001 14 H 5.298993 8.108568 0.398731 0.118155 1.213750 0.92026761E+01 0.93358585E+02 1.861782 1.762239 -1.214494 2.307071 0.995430 3.595033 10.157691 0.477111 1.265455 -0.712484 -0.002889 -0.036580 0.005306 0.037075 -0.000617 -0.001568 0.006208 -0.020911 -0.021414 -0.009527 -0.006229 0.015756 1.882105 1.575576 -0.080148 -0.086048 2.345345 -0.321801 1.725392 0.000002 15 H 4.608105 11.970863 1.137226 0.113694 1.160072 0.84961808E+01 0.83067044E+02 1.702118 1.613733 -0.860385 2.468606 0.999084 3.247141 8.521700 0.545042 1.149400 -0.742303 -0.012121 0.029549 0.017908 0.036616 -0.004179 -0.008196 0.001474 -0.029139 -0.000009 -0.018564 0.002909 0.015655 1.728692 1.522309 -0.166837 -0.236752 1.884035 0.331465 1.779732 0.000005 16 H 3.025884 5.042743 13.166549 0.119582 1.121523 0.80279335E+01 0.77289358E+02 1.655189 1.560432 -0.908956 2.451824 0.998956 3.179055 8.245824 0.559336 1.137411 -0.745168 -0.001497 0.039826 -0.011814 0.041568 -0.005156 -0.008005 0.000081 -0.028060 -0.011099 -0.017577 0.000662 0.016915 1.694402 1.368755 0.088624 -0.094051 2.171933 -0.251415 1.542518 0.000007 17 H 3.613610 10.349450 2.471009 0.070391 1.445249 0.12075751E+02 0.13061277E+03 2.050894 1.977348 -1.377577 2.199602 0.994075 4.051925 11.673972 0.466392 1.214180 -0.722661 -0.038915 0.013764 -0.008393 0.042122 -0.006615 -0.006502 -0.006183 0.002014 -0.009572 -0.013138 0.004710 0.008428 2.083390 2.178123 -0.350524 -0.359551 2.018933 -0.027743 2.053114 0.000002 18 H 2.224668 9.851478 4.023814 0.130919 1.024383 0.75472198E+01 0.73792833E+02 1.739078 1.651427 -1.305390 2.273858 0.993729 3.655365 10.569234 0.462291 1.355075 -0.691555 -0.017698 0.024391 -0.018868 0.035555 -0.005603 0.003417 -0.004163 -0.006921 0.003071 -0.007246 -0.002190 0.009436 1.778926 1.709755 -0.317874 0.099597 1.702011 -0.324270 1.925013 0.000001 19 H 4.707861 6.739145 4.498360 0.136328 1.065238 0.75688966E+01 0.74566343E+02 1.832452 1.689172 -1.393506 2.234377 0.993106 3.772009 11.195255 0.439794 1.413665 -0.679610 0.025816 -0.022411 -0.015649 0.037598 -0.007339 -0.001377 0.003275 0.010660 -0.003180 -0.009217 -0.001050 0.010267 1.910636 1.968942 -0.594643 -0.251669 2.044633 0.122730 1.718334 0.000001 20 H 2.521842 8.035078 7.584314 0.127645 1.136080 0.85039900E+01 0.83965774E+02 1.734030 1.655942 -1.137255 2.348131 0.996797 3.390856 9.228021 0.513012 1.209202 -0.725938 -0.009302 -0.002499 0.039118 0.040286 0.000727 -0.005326 -0.004216 -0.005045 0.034326 -0.009611 -0.004246 0.013858 1.752816 1.569707 -0.154384 -0.198975 1.548582 -0.092290 2.140160 0.000004 21 H 10.402028 -1.180426 12.433670 0.119288 1.117201 0.82797770E+01 0.82082190E+02 1.791377 1.694162 -0.999055 2.412419 0.997825 3.491919 9.861287 0.475284 1.299938 -0.705329 0.011396 0.027603 -0.024337 0.038523 -0.002157 -0.004965 -0.003940 -0.023474 0.004027 -0.014440 0.001972 0.012468 1.823744 1.649490 0.309692 -0.270741 1.913835 -0.304194 1.907906 0.000001 22 H 11.938793 6.890633 0.398731 0.118370 1.210327 0.91680643E+01 0.92890680E+02 1.855554 1.756772 -1.201114 2.312133 0.995607 3.589478 10.125225 0.478880 1.262364 -0.713144 -0.003468 0.036717 0.005101 0.037232 0.000839 -0.001518 -0.005929 -0.020618 -0.021897 -0.009425 -0.006139 0.015565 1.875675 1.570922 0.079684 -0.085566 2.336313 0.319964 1.719788 0.000002 23 H 11.247905 3.028340 1.137226 0.113928 1.162210 0.85153084E+01 0.83304170E+02 1.704488 1.615756 -0.866058 2.465857 0.999071 3.249322 8.531093 0.544574 1.149695 -0.742226 -0.011794 -0.029247 0.018017 0.036320 0.004488 -0.008294 -0.001522 -0.028708 -0.001059 -0.018422 0.002665 0.015757 1.731165 1.524235 0.167363 -0.237391 1.886929 -0.332448 1.782331 0.000005 24 H 9.665684 -5.042719 13.166549 0.120844 1.118799 0.80048940E+01 0.77018191E+02 1.653024 1.558599 -0.905507 2.453721 0.998983 3.174840 8.234349 0.559402 1.138006 -0.745012 -0.001076 -0.039766 -0.011496 0.041409 0.005155 -0.007788 0.000041 -0.027797 -0.011087 -0.017315 0.000547 0.016768 1.692093 1.367255 -0.088432 -0.093859 2.168387 0.250800 1.540639 0.000007 25 H 10.253410 4.649754 2.471009 0.069450 1.444322 0.12066707E+02 0.13049040E+03 2.050290 1.976879 -1.372979 2.201237 0.994069 4.050944 11.670019 0.466352 1.214515 -0.722612 -0.038927 -0.014375 -0.008467 0.042352 0.006370 -0.006510 0.006263 0.002254 -0.008296 -0.013002 0.004952 0.008051 2.082769 2.177364 0.350068 -0.359345 2.018256 0.027882 2.052687 0.000002 26 H 8.864468 5.147729 4.023814 0.130078 1.024050 0.75446795E+01 0.73766752E+02 1.739425 1.651758 -1.296356 2.277460 0.993813 3.655622 10.572213 0.461958 1.356074 -0.691381 -0.018373 -0.024313 -0.018757 0.035784 0.005406 0.003256 0.004235 -0.007110 0.004059 -0.007259 -0.002049 0.009308 1.779310 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C 1.900044 1.583923 8.140291 -0.011876 38.795994 0.41919628E+03 0.96624788E+04 9.842919 6.717688 0.135122 2.052921 0.999315 26.568685 73.044253 0.658236 0.403695 -1.083972 -0.034725 -0.028472 0.022134 0.050064 -0.011076 0.005011 0.010859 -0.007563 0.052613 -0.023213 0.001285 0.021928 12.856628 14.187322 7.630460 -3.348378 12.394751 -0.240161 11.987813 0.000004 47 C 1.474939 1.706918 9.468459 -0.184627 36.156647 0.47031353E+03 0.11313251E+05 9.628599 7.320153 -0.035493 1.956807 0.999268 30.455569 89.508563 0.595967 0.427252 -1.053960 0.020166 0.005485 -0.018595 0.027974 -0.036843 0.034886 0.004309 -0.016301 -0.043056 -0.054744 0.003575 0.051168 11.376292 11.504849 3.936803 -4.316548 8.315834 0.169650 14.308192 0.000003 48 C 0.483875 0.872963 9.973892 0.229646 36.033735 0.36177024E+03 0.81176941E+04 9.666401 6.452090 -0.196398 1.961377 0.999443 25.184694 70.573890 0.632568 0.431518 -1.055497 -0.016821 -0.002837 0.047424 0.050399 -0.007489 0.008680 0.000360 0.000593 0.062683 -0.018989 -0.004241 0.023230 12.600631 9.554593 2.675487 -3.089078 10.649051 5.101842 17.598249 0.000003 49 C -0.021821 -0.149983 9.184854 -0.185111 39.824525 0.47758473E+03 0.11565771E+05 10.360114 7.430462 -0.191540 1.907115 0.998728 30.870713 91.900392 0.583404 0.433523 -1.047089 -0.004366 0.000720 -0.023475 0.023889 -0.026179 0.004430 -0.034325 0.047233 -0.095365 -0.057615 0.002177 0.055438 12.722822 9.115979 4.291057 -0.409599 13.145527 5.535448 15.906958 0.000003 50 C 0.378358 -0.256479 7.862303 -0.013355 39.356866 0.41726551E+03 0.96212655E+04 9.969028 6.717615 0.092227 2.038977 0.999194 26.682505 73.729191 0.654994 0.405554 -1.081109 0.012411 0.035742 0.029511 0.047983 -0.001950 -0.007094 -0.012151 -0.002446 0.017670 -0.014218 -0.001704 0.015922 13.220688 10.889391 6.919533 0.497000 15.463960 4.987580 13.308712 0.000003 51 C 1.315182 0.607474 7.348445 -0.123475 35.707867 0.42711224E+03 0.10030352E+05 9.538478 6.977721 -0.124899 1.930820 0.999418 29.609760 86.007435 0.610120 0.427481 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0.99018299E+04 9.506208 6.879647 0.079703 2.040570 0.999306 26.778938 74.825963 0.633075 0.416437 -1.071551 -0.014405 -0.012972 0.035901 0.040800 -0.013440 0.002845 0.001884 -0.006158 -0.008842 -0.013418 -0.001849 0.015267 11.791440 8.544458 0.919477 -6.178961 10.297450 -2.460698 16.532413 0.000004 55 C 3.438710 1.849413 12.992455 -0.099337 31.271750 0.41477656E+03 0.96744331E+04 8.714364 6.858101 0.134064 2.024490 0.999696 28.960395 83.973050 0.617547 0.425231 -1.054592 -0.008957 0.009431 0.015557 0.020278 -0.000874 0.005499 0.018831 0.019020 -0.013763 -0.025302 0.009234 0.016068 9.922863 7.051200 0.281810 -3.937200 9.683923 -2.122535 13.033467 0.000003 56 C 5.378515 9.001020 0.151630 -0.119991 32.446917 0.43309467E+03 0.10216478E+05 8.977344 7.037409 0.027938 1.990893 0.999071 29.402116 85.875548 0.605499 0.428819 -1.051858 0.001401 0.007928 -0.016568 0.018420 0.003128 0.015827 0.000329 0.002912 -0.054704 -0.025260 0.006854 0.018406 10.296384 7.573474 -0.527801 -4.524092 9.246989 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12.710750 9.108188 -4.286297 -0.410672 13.131453 -5.527877 15.892611 0.000003 98 C 7.018158 0.256494 7.862303 -0.012977 39.321154 0.41679056E+03 0.96079907E+04 9.966609 6.716121 0.087330 2.037712 0.999217 26.661809 73.673427 0.654698 0.405836 -1.080875 0.011963 -0.035355 0.029516 0.047584 0.002120 -0.006576 0.010951 -0.002880 0.022251 -0.013269 -0.002251 0.015519 13.217597 10.887120 -6.917881 0.497262 15.459759 -4.986653 13.305911 0.000003 99 C 7.954982 -0.607461 7.348445 -0.122402 35.665295 0.42650855E+03 0.10012580E+05 9.530054 6.971908 -0.128450 1.930185 0.999437 29.590782 85.935392 0.610493 0.427373 -1.053805 -0.005222 -0.004855 0.018580 0.019901 0.041254 -0.000902 0.006677 0.013427 0.040178 -0.049010 0.013306 0.035704 11.597691 11.829195 -7.284218 -0.304748 13.381471 -1.684534 9.582406 0.000008 100 C 6.431066 1.331935 6.980601 0.642097 23.529440 0.24259345E+03 0.49994071E+04 7.703346 5.582580 -0.200246 1.999557 0.999163 22.043037 62.129176 0.616942 0.481750 -1.011750 -0.021242 0.054037 -0.023840 0.062766 0.075493 -0.047718 0.023625 0.136353 -0.177859 -0.109246 -0.028247 0.137493 9.634769 6.692944 -4.171744 1.344354 12.266512 -3.350877 9.944853 0.000002 101 N -0.030204 1.022956 11.302060 -0.282117 44.725069 0.50460923E+03 0.12055316E+05 10.486890 7.200579 0.395648 2.125463 0.999796 28.444959 76.918358 0.665383 0.385311 -1.108309 0.113058 0.152707 -0.088280 0.209512 -0.112546 0.048420 0.119837 0.166799 0.241409 -0.233258 0.097206 0.136051 13.655006 7.865540 -1.705762 -5.064507 11.050976 7.829132 22.048501 0.000002 102 N 4.113484 8.522548 2.737766 -0.283182 44.781949 0.50536042E+03 0.12078122E+05 10.496906 7.206942 0.389738 2.123574 0.999804 28.461706 76.986802 0.664930 0.385418 -1.108198 -0.113402 0.153050 0.088254 0.209936 0.111666 0.048967 -0.118807 0.166425 0.238449 -0.231804 0.097334 0.134470 13.668668 7.873691 1.707246 -5.071583 11.059511 -7.835802 22.072801 0.000003 103 N 10.753284 6.476657 2.737766 -0.282117 44.725073 0.50460927E+03 0.12055318E+05 10.486890 7.200579 0.395648 2.125463 0.999796 28.444961 76.918363 0.665383 0.385310 -1.108309 -0.113058 -0.152707 0.088280 0.209512 -0.112546 0.048420 0.119837 0.166799 0.241409 -0.233258 0.097206 0.136051 13.655006 7.865540 -1.705762 -5.064507 11.050976 7.829133 22.048502 0.000002 104 N 6.609596 -1.022935 11.302060 -0.283182 44.781949 0.50536041E+03 0.12078122E+05 10.496905 7.206942 0.389738 2.123573 0.999804 28.461706 76.986802 0.664930 0.385418 -1.108198 0.113402 -0.153050 -0.088254 0.209936 0.111666 0.048967 -0.118807 0.166426 0.238449 -0.231804 0.097334 0.134470 13.668668 7.873691 1.707246 -5.071583 11.059511 -7.835802 22.072801 0.000003 105 O 12.358737 10.188960 3.255836 -0.656800 37.633452 0.58759672E+03 0.14478294E+05 8.978406 7.550144 0.425878 2.155920 0.996821 29.487262 79.101866 0.683291 0.363800 -1.132438 0.060798 -0.057017 -0.057724 0.101387 0.035785 0.025193 -0.070798 0.013241 -0.019546 -0.093701 0.026397 0.067304 9.972167 9.716825 2.798822 -3.854303 9.004039 -1.535917 11.195638 0.000005 106 O -0.120167 12.222851 3.059278 -0.639668 33.441154 0.50190334E+03 0.11878657E+05 8.189773 6.876739 0.432221 2.160116 0.998169 28.727557 75.314321 0.732458 0.353326 -1.141726 0.080270 -0.003589 -0.048292 0.093746 0.003743 0.072809 0.023282 -0.061887 -0.040088 -0.093162 0.025624 0.067538 9.245924 5.836509 -0.563178 -1.293730 11.628907 3.683448 10.272356 0.000014 107 O 3.414942 3.368828 8.389919 -0.628893 37.430813 0.60404483E+03 0.14982744E+05 8.976793 7.710383 0.102137 2.066316 0.996322 28.921371 77.775562 0.669067 0.369074 -1.128665 -0.073578 -0.008898 -0.016106 0.075844 -0.057988 0.045875 0.012381 -0.048961 -0.050538 -0.084984 0.010619 0.074365 9.938758 10.261408 4.477936 0.959585 11.121376 1.280846 8.433490 0.000001 108 O 3.303579 2.338381 6.397949 -0.707507 36.864975 0.58695788E+03 0.14435014E+05 8.764424 7.455565 0.365042 2.120236 0.998384 29.990599 79.947603 0.701311 0.355128 -1.141152 -0.057512 -0.029394 0.075639 0.099463 -0.061183 0.001845 -0.006648 0.016732 0.019071 -0.065133 0.005930 0.059203 9.948146 10.319098 2.188639 -4.217183 7.123212 -1.802242 12.402129 0.000010 109 O -0.167172 -1.211930 5.745939 -0.588274 29.833560 0.45905877E+03 0.10612194E+05 7.562120 6.567286 0.504026 2.207751 0.997815 27.496584 70.965272 0.752029 0.352318 -1.143918 0.071298 0.033899 0.016155 0.080582 -0.050414 -0.024571 -0.006301 0.087296 0.108335 -0.086856 0.023174 0.063682 8.264758 5.435866 0.858276 0.407381 7.476255 1.863246 11.882154 0.000010 110 O -0.710246 -2.371367 7.517765 -0.762182 52.684198 0.86415361E+03 0.23456242E+05 11.320127 9.250714 -0.200541 1.920435 0.998057 32.581012 91.838881 0.607642 0.371356 -1.126240 0.013717 0.097720 -0.006160 0.098870 -0.032410 -0.042311 -0.020678 0.061091 -0.216552 -0.092762 0.005694 0.087068 13.366367 11.762520 5.942853 -1.181572 19.102509 0.228262 9.234073 0.000002 111 O 5.004143 2.689367 10.783990 -0.658220 37.686644 0.58864312E+03 0.14510953E+05 8.987986 7.558016 0.422534 2.155018 0.996871 29.503657 79.172139 0.682759 0.363911 -1.132319 -0.059669 -0.058074 0.056766 0.100774 -0.035108 0.025988 0.070364 0.013056 -0.019425 -0.093353 0.026754 0.066600 9.983175 9.727157 -2.800951 -3.859189 9.012995 1.535785 11.209373 0.000005 112 O 4.203447 4.723258 10.980548 -0.639996 33.409294 0.50133066E+03 0.11861153E+05 8.182718 6.871143 0.431454 2.159919 0.998156 28.720165 75.270704 0.733058 0.353155 -1.141919 -0.080550 -0.003513 0.048782 0.094235 -0.004538 0.072475 -0.023428 -0.062949 -0.040670 -0.093049 0.025146 0.067903 9.237600 5.831508 0.562145 -1.291573 11.619862 -3.679973 10.261431 0.000014 113 O 0.668338 10.868426 5.649907 -0.629895 37.463387 0.60469523E+03 0.15002682E+05 8.981262 7.713762 0.101862 2.065896 0.996341 28.936637 77.822582 0.669032 0.369001 -1.128738 0.074214 -0.008669 0.015154 0.076239 0.058814 0.045951 -0.011842 -0.048764 -0.052851 -0.085228 0.009596 0.075631 9.944668 10.269253 -4.482227 0.959422 11.127791 -1.280811 8.436959 0.000001 114 O 0.779701 9.837982 7.641877 -0.707948 36.861151 0.58688861E+03 0.14432190E+05 8.761585 7.453153 0.366568 2.120769 0.998349 29.996279 79.947068 0.701736 0.354941 -1.141358 0.057875 -0.030906 -0.074822 0.099515 0.061009 0.001343 0.007086 0.017348 0.019187 -0.065101 0.006066 0.059035 9.945291 10.316283 -2.188312 -4.216262 7.121016 1.802233 12.398576 0.000010 115 O 4.250452 6.287672 8.293887 -0.588438 29.873935 0.45984817E+03 0.10635451E+05 7.570258 6.574102 0.510242 2.209276 0.997871 27.511587 71.030346 0.751407 0.352444 -1.143768 -0.072261 0.034068 -0.016110 0.081497 0.050899 -0.024418 0.006671 0.087637 0.109144 -0.087531 0.023815 0.063715 8.274003 5.441583 -0.859856 0.408557 7.485448 -1.866886 11.894977 0.000010 116 O 4.793526 5.128233 6.522061 -0.759757 52.516225 0.86075770E+03 0.23339340E+05 11.293934 9.230501 -0.100736 1.947039 0.997400 32.523586 91.606217 0.608552 0.371194 -1.126447 -0.015146 0.100518 0.006906 0.101887 0.030897 -0.043131 0.021894 0.060155 -0.218667 -0.094111 0.007802 0.086309 13.332647 11.734161 -5.925890 -1.181197 19.051893 -0.221137 9.211887 0.000002 117 O -1.635657 -2.689347 10.783990 -0.656800 37.633448 0.58759666E+03 0.14478292E+05 8.978405 7.550143 0.425878 2.155920 0.996821 29.487261 79.101861 0.683291 0.363800 -1.132438 -0.060798 0.057017 0.057724 0.101387 0.035785 0.025193 -0.070798 0.013241 -0.019546 -0.093701 0.026397 0.067304 9.972167 9.716824 2.798822 -3.854303 9.004039 -1.535917 11.195637 0.000005 118 O 10.843247 -4.723238 10.980548 -0.639668 33.441157 0.50190339E+03 0.11878659E+05 8.189774 6.876739 0.432221 2.160116 0.998169 28.727557 75.314323 0.732458 0.353327 -1.141726 -0.080270 0.003588 0.048292 0.093746 0.003743 0.072809 0.023282 -0.061887 -0.040087 -0.093162 0.025624 0.067538 9.245925 5.836510 -0.563178 -1.293730 11.628908 3.683449 10.272358 0.000014 119 O 7.308138 4.130785 5.649907 -0.628893 37.430812 0.60404480E+03 0.14982743E+05 8.976792 7.710383 0.102137 2.066316 0.996322 28.921371 77.775560 0.669067 0.369074 -1.128665 0.073578 0.008898 0.016106 0.075844 -0.057988 0.045875 0.012381 -0.048961 -0.050538 -0.084984 0.010619 0.074365 9.938757 10.261407 4.477935 0.959585 11.121375 1.280846 8.433489 0.000001 120 O 7.419501 5.161232 7.641877 -0.707507 36.864976 0.58695790E+03 0.14435015E+05 8.764424 7.455565 0.365042 2.120236 0.998384 29.990599 79.947604 0.701311 0.355128 -1.141152 0.057512 0.029394 -0.075639 0.099463 -0.061183 0.001845 -0.006648 0.016731 0.019071 -0.065133 0.005930 0.059203 9.948147 10.319099 2.188639 -4.217183 7.123212 -1.802242 12.402129 0.000010 121 O 10.890252 8.711543 8.293887 -0.588274 29.833565 0.45905886E+03 0.10612197E+05 7.562121 6.567287 0.504025 2.207751 0.997815 27.496585 70.965278 0.752028 0.352318 -1.143918 -0.071298 -0.033899 -0.016155 0.080582 -0.050414 -0.024571 -0.006301 0.087296 0.108335 -0.086856 0.023174 0.063682 8.264760 5.435867 0.858277 0.407382 7.476256 1.863247 11.882155 0.000010 122 O 11.433326 9.870980 6.522061 -0.762182 52.684197 0.86415358E+03 0.23456240E+05 11.320127 9.250713 -0.200541 1.920435 0.998057 32.581012 91.838878 0.607642 0.371356 -1.126240 -0.013717 -0.097720 0.006160 0.098870 -0.032410 -0.042311 -0.020678 0.061091 -0.216552 -0.092762 0.005694 0.087068 13.366367 11.762519 5.942852 -1.181572 19.102507 0.228262 9.234073 0.000002 123 O 5.718937 4.810246 3.255836 -0.658220 37.686639 0.58864303E+03 0.14510951E+05 8.987985 7.558016 0.422534 2.155018 0.996871 29.503655 79.172132 0.682759 0.363911 -1.132319 0.059669 0.058074 -0.056766 0.100774 -0.035108 0.025988 0.070364 0.013056 -0.019425 -0.093353 0.026754 0.066600 9.983174 9.727156 -2.800951 -3.859189 9.012995 1.535785 11.209372 0.000005 124 O 6.519633 2.776355 3.059278 -0.639996 33.409284 0.50133049E+03 0.11861148E+05 8.182716 6.871142 0.431454 2.159919 0.998156 28.720163 75.270693 0.733058 0.353155 -1.141919 0.080550 0.003513 -0.048782 0.094235 -0.004538 0.072475 -0.023427 -0.062949 -0.040670 -0.093049 0.025146 0.067903 9.237598 5.831507 0.562145 -1.291573 11.619859 -3.679971 10.261428 0.000014 125 O 10.054742 -3.368813 8.389919 -0.629895 37.463385 0.60469520E+03 0.15002681E+05 8.981262 7.713761 0.101862 2.065896 0.996341 28.936636 77.822579 0.669032 0.369001 -1.128738 -0.074214 0.008669 -0.015154 0.076239 0.058814 0.045951 -0.011842 -0.048764 -0.052851 -0.085228 0.009596 0.075631 9.944668 10.269253 -4.482227 0.959422 11.127791 -1.280811 8.436959 0.000001 126 O 9.943379 -2.338369 6.397949 -0.707948 36.861145 0.58688850E+03 0.14432186E+05 8.761584 7.453153 0.366568 2.120769 0.998349 29.996278 79.947062 0.701736 0.354941 -1.141358 -0.057875 0.030906 0.074822 0.099515 0.061009 0.001343 0.007086 0.017348 0.019187 -0.065101 0.006066 0.059035 9.945290 10.316281 -2.188312 -4.216262 7.121015 1.802233 12.398574 0.000010 127 O 6.472628 1.211941 5.745939 -0.588438 29.873933 0.45984814E+03 0.10635450E+05 7.570258 6.574102 0.510242 2.209276 0.997871 27.511587 71.030345 0.751407 0.352444 -1.143768 0.072261 -0.034068 0.016110 0.081497 0.050899 -0.024418 0.006671 0.087637 0.109144 -0.087531 0.023815 0.063715 8.274002 5.441582 -0.859856 0.408557 7.485448 -1.866885 11.894977 0.000010 128 O 5.929554 2.371380 7.517765 -0.759757 52.516227 0.86075773E+03 0.23339341E+05 11.293934 9.230501 -0.100736 1.947039 0.997400 32.523587 91.606219 0.608552 0.371194 -1.126447 0.015146 -0.100518 -0.006906 0.101887 0.030897 -0.043131 0.021894 0.060155 -0.218667 -0.094111 0.007802 0.086309 13.332647 11.734161 -5.925890 -1.181197 19.051894 -0.221137 9.211887 0.000002 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 0.000580 The total net atomic charge of the unit cell is 0.000000 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= 245914 The rms potential error without charges in kcal/mol is= 6.54390 The rms potential error with partial charges in kcal/mol is= 1.75579 The RRMSE value at monopole order= 0.26831 The rms potential error with partial charges and cloud penetration in kcal/mol is= 1.75235 The RRMSE value at monopole order with cloud penetration is= 0.26778 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.59391 The RRMSE value at dipole order= 0.09076 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.57505 The RRMSE value at dipole order with cloud penetration= 0.08788 ****************************************************** 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.