144 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 10.989000 0.000000 0.000000 }, { 0.000000 11.946000 0.000000 }, { 0.000000 0.000000 19.402000 }] Nd 1.502416 4.083262 0.279001 1.991809 Nd 6.790872 6.259704 4.434327 1.932563 Nd 9.486584 7.862738 9.980001 1.991809 Nd 4.198128 5.686296 14.135327 1.932564 Nd 3.992084 10.056262 0.279001 1.991809 Nd 9.692628 0.286704 4.434327 1.932564 Nd 6.996916 1.889738 9.980001 1.991809 Nd 1.296372 11.659296 14.135327 1.932564 H 3.838458 5.892962 2.363164 0.078278 H 2.547250 2.870624 5.473304 0.169671 H 9.561529 4.758092 2.438831 0.084996 H 0.059341 9.035954 2.227350 0.152350 H 7.150542 6.053038 12.064164 0.078278 H 8.441750 9.075376 15.174304 0.169671 H 1.427471 7.187908 12.139831 0.084996 H 10.929659 2.910046 11.928350 0.152350 H 1.656042 11.865962 2.363164 0.078278 H 2.947250 8.843624 5.473304 0.169671 H 6.921971 10.731092 2.438831 0.084996 H 5.435159 3.062954 2.227350 0.152350 H 9.332958 0.080038 12.064164 0.078278 H 8.041750 3.102376 15.174304 0.169671 H 4.067029 1.214908 12.139831 0.084996 H 5.553841 8.883046 11.928350 0.152350 C 3.603293 5.235932 2.976267 0.259316 C 4.002194 4.202603 4.963032 0.193700 C 2.831865 3.459562 4.813636 -0.160092 C 2.120877 3.631584 3.661157 0.161099 C 0.947252 2.740412 3.306101 0.603525 C 4.915380 3.973240 6.144613 0.554705 C 9.870320 5.634928 2.405848 0.294340 C 9.599990 7.823435 2.982087 0.165586 C 10.753835 8.155534 2.289436 -0.166788 C 0.453846 7.121011 1.699615 0.177748 C 1.763734 7.358736 0.972040 0.605798 C 8.747244 8.894992 3.645636 0.614284 C 8.782409 6.748295 6.982780 0.541719 C 7.443949 7.375460 7.444547 0.515177 C 7.385707 6.710068 12.677267 0.259316 C 6.986806 7.743397 14.664032 0.193700 C 8.157135 8.486438 14.514636 -0.160092 C 8.868123 8.314416 13.362157 0.161099 C 10.041748 9.205588 13.007101 0.603525 C 6.073620 7.972760 15.845613 0.554705 C 1.118680 6.311072 12.106848 0.294340 C 1.389010 4.122565 12.683087 0.165586 C 0.235165 3.790466 11.990436 -0.166788 C 10.535154 4.824989 11.400615 0.177748 C 9.225265 4.587264 10.673040 0.605798 C 2.241756 3.051008 13.346636 0.614284 C 2.206591 5.197705 16.683780 0.541719 C 3.545051 4.570540 17.145547 0.515177 C 1.891207 11.208932 2.976267 0.259316 C 1.492306 10.175603 4.963032 0.193700 C 2.662635 9.432562 4.813636 -0.160092 C 3.373623 9.604584 3.661157 0.161099 C 4.547248 8.713412 3.306101 0.603524 C 0.579120 9.946240 6.144613 0.554705 C 6.613180 11.607928 2.405848 0.294340 C 6.883510 1.850435 2.982087 0.165586 C 5.729665 2.182534 2.289436 -0.166788 C 5.040654 1.148011 1.699615 0.177748 C 3.730765 1.385736 0.972040 0.605798 C 7.736256 2.921992 3.645636 0.614284 C 7.701091 0.775295 6.982780 0.541719 C 9.039551 1.402460 7.444547 0.515177 C 9.097793 0.737068 12.677267 0.259315 C 9.496694 1.770397 14.664032 0.193700 C 8.326365 2.513438 14.514636 -0.160092 C 7.615377 2.341416 13.362157 0.161099 C 6.441752 3.232588 13.007101 0.603524 C 10.409880 1.999760 15.845613 0.554705 C 4.375820 0.338072 12.106848 0.294340 C 4.105490 10.095565 12.683087 0.165586 C 5.259335 9.763466 11.990436 -0.166788 C 5.948346 10.797989 11.400615 0.177748 C 7.258234 10.560264 10.673040 0.605798 C 3.252744 9.024008 13.346636 0.614284 C 3.287909 11.170705 16.683780 0.541719 C 1.949449 10.543540 17.145547 0.515177 N 2.501096 4.525145 2.716280 -0.372092 N 4.394501 5.085412 4.039496 -0.371275 N 0.005494 5.864291 1.720957 -0.386850 N 9.152738 6.560743 3.048054 -0.346191 N 8.487904 7.420855 12.417280 -0.372092 N 6.594499 6.860588 13.740496 -0.371275 N -0.005495 6.081709 11.421957 -0.386850 N 1.836262 5.385257 12.749054 -0.346192 N 2.993404 10.498145 2.716280 -0.372092 N 1.099999 11.058412 4.039496 -0.371275 N 5.489006 11.837291 1.720957 -0.386850 N 7.330762 0.587743 3.048054 -0.346191 N 7.995596 1.447855 12.417280 -0.372092 N 9.889001 0.887588 13.740496 -0.371274 N 5.499994 0.108709 11.421957 -0.386850 N 3.658238 11.358257 12.749054 -0.346191 O 0.491208 2.851510 2.135384 -0.692392 O 0.552747 1.937641 4.188504 -0.574242 O 5.965928 4.681637 6.190596 -0.646326 O 4.558237 3.126268 6.947856 -0.552750 O 2.290108 6.385137 0.360877 -0.618014 O 2.260437 8.498384 1.099317 -0.606791 O 7.697795 8.518693 4.200727 -0.584282 O 9.165925 10.066894 3.566088 -0.655644 O 9.772518 6.916734 7.714235 -0.615886 O 8.738453 6.103211 5.905969 -0.591185 O 7.407685 7.782819 8.625741 -0.601806 O 6.503290 7.411298 6.598426 -0.554060 O 10.497792 9.094490 11.836384 -0.692392 O 10.436253 10.008359 13.889504 -0.574242 O 5.023072 7.264363 15.891596 -0.646326 O 6.430763 8.819732 16.648856 -0.552750 O 8.698892 5.560863 10.061877 -0.618014 O 8.728563 3.447616 10.800317 -0.606791 O 3.291205 3.427307 13.901727 -0.584282 O 1.823075 1.879106 13.267088 -0.655644 O 1.216482 5.029266 17.415235 -0.615886 O 2.250547 5.842789 15.606969 -0.591185 O 3.581315 4.163181 18.326741 -0.601806 O 4.485710 4.534702 16.299426 -0.554060 O 5.003292 8.824510 2.135384 -0.692392 O 4.941753 7.910641 4.188504 -0.574242 O 10.517572 10.654637 6.190596 -0.646326 O 0.936263 9.099268 6.947856 -0.552750 O 3.204392 0.412137 0.360877 -0.618014 O 3.234063 2.525384 1.099317 -0.606791 O 8.785706 2.545693 4.200727 -0.584282 O 7.317575 4.093894 3.566088 -0.655644 O 6.710982 0.943734 7.714235 -0.615886 O 7.745047 0.130211 5.905969 -0.591185 O 9.075815 1.809819 8.625741 -0.601806 O 9.980210 1.438298 6.598426 -0.554060 O 5.985708 3.121490 11.836384 -0.692392 O 6.047247 4.035359 13.889504 -0.574242 O 0.471428 1.291363 15.891596 -0.646326 O 10.052737 2.846732 16.648856 -0.552750 O 7.784608 11.533863 10.061877 -0.618014 O 7.754937 9.420616 10.800317 -0.606791 O 2.203294 9.400307 13.901727 -0.584282 O 3.671425 7.852106 13.267088 -0.655644 O 4.278018 11.002266 17.415235 -0.615886 O 3.243953 11.815789 15.606969 -0.591185 O 1.913185 10.136181 18.326741 -0.601806 O 1.008790 10.507702 16.299426 -0.554060 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 1.502416 4.083262 0.279001 1.991809 157.357625 0.38028828E+04 0.13739727E+06 19.096675 16.521025 2.678219 2.463749 0.999650 88.396144 218.157867 0.629867 0.269149 -1.328199 0.002233 -0.063693 -0.077129 0.100053 0.112919 0.154265 0.046913 0.187043 -0.701043 -0.282449 -0.027943 0.310392 21.741923 14.598267 -2.539434 -2.242091 20.888115 -3.050047 29.739387 0.000012 2 Nd 6.790872 6.259704 4.434327 1.932563 190.898846 0.46455997E+04 0.17628506E+06 21.733558 18.341225 2.774044 2.471349 0.998919 91.150753 229.809619 0.594410 0.271548 -1.326550 -0.001349 0.003633 0.080993 0.081085 -0.136658 0.008528 0.001347 -0.155954 0.280343 -0.204281 0.093110 0.111171 25.179340 27.155893 5.019857 1.751242 30.396452 0.762355 17.985675 0.000060 3 Nd 9.486584 7.862738 9.980001 1.991809 157.357558 0.38028804E+04 0.13739716E+06 19.096669 16.521019 2.678219 2.463749 0.999650 88.396132 218.157814 0.629867 0.269149 -1.328199 -0.002233 0.063694 -0.077129 0.100054 0.112919 -0.154265 -0.046913 0.187043 -0.701042 -0.282448 -0.027943 0.310391 21.741916 14.598263 -2.539433 2.242091 20.888110 3.050044 29.739376 0.000012 4 Nd 4.198128 5.686296 14.135327 1.932564 190.898636 0.46455936E+04 0.17628476E+06 21.733540 18.341212 2.774043 2.471349 0.998919 91.150720 229.809482 0.594410 0.271548 -1.326550 0.001349 -0.003633 0.080992 0.081085 -0.136658 -0.008528 -0.001346 -0.155954 0.280344 -0.204281 0.093111 0.111171 25.179319 27.155869 5.019851 -1.751241 30.396425 -0.762355 17.985662 0.000070 5 Nd 3.992084 10.056262 0.279001 1.991809 157.357451 0.38028774E+04 0.13739703E+06 19.096659 16.521012 2.678219 2.463749 0.999650 88.396122 218.157763 0.629867 0.269149 -1.328199 -0.002233 -0.063693 -0.077129 0.100054 -0.112918 -0.154265 0.046913 0.187043 -0.701042 -0.282448 -0.027943 0.310391 21.741904 14.598257 2.539432 2.242089 20.888099 -3.050044 29.739357 0.000012 6 Nd 9.692628 0.286704 4.434327 1.932564 190.898730 0.46455962E+04 0.17628489E+06 21.733547 18.341217 2.774044 2.471349 0.998919 91.150742 229.809558 0.594410 0.271548 -1.326550 0.001349 0.003633 0.080993 0.081085 0.136658 -0.008528 0.001347 -0.155954 0.280343 -0.204282 0.093110 0.111171 25.179328 27.155874 -5.019854 -1.751241 30.396441 0.762354 17.985668 0.000057 7 Nd 6.996916 1.889738 9.980001 1.991809 157.357518 0.38028797E+04 0.13739713E+06 19.096665 16.521017 2.678219 2.463749 0.999650 88.396132 218.157807 0.629867 0.269149 -1.328199 0.002233 0.063694 -0.077129 0.100054 -0.112919 0.154265 -0.046913 0.187043 -0.701043 -0.282449 -0.027943 0.310392 21.741911 14.598260 2.539431 -2.242090 20.888105 3.050045 29.739369 0.000014 8 Nd 1.296372 11.659296 14.135327 1.932564 190.898710 0.46455956E+04 0.17628486E+06 21.733546 18.341216 2.774044 2.471349 0.998919 91.150737 229.809541 0.594410 0.271548 -1.326550 -0.001349 -0.003633 0.080993 0.081085 0.136658 0.008528 -0.001346 -0.155954 0.280343 -0.204282 0.093110 0.111171 25.179326 27.155872 -5.019853 1.751240 30.396439 -0.762355 17.985667 0.000057 9 H 3.838458 5.892962 2.363164 0.078278 1.258301 0.91635984E+01 0.93473247E+02 1.957683 1.792932 -1.147173 2.329148 0.995294 3.765637 10.899543 0.456449 1.315506 -0.701004 0.013128 0.039954 -0.035281 0.054894 0.005152 -0.007180 -0.009517 -0.006271 0.002491 -0.009363 -0.005962 0.015325 2.035790 1.632846 0.175092 -0.052837 2.417716 -0.634787 2.056808 0.000000 10 H 2.547250 2.870624 5.473304 0.169671 0.975716 0.71201755E+01 0.67629585E+02 1.606409 1.549517 -1.202189 2.349086 0.997324 3.151017 8.567110 0.509949 1.264542 -0.713825 -0.015383 -0.022940 0.029669 0.040536 0.002582 -0.010590 -0.008037 -0.010555 0.003282 -0.013943 -0.001175 0.015118 1.605425 1.516598 0.219473 -0.109429 1.602582 -0.312755 1.697095 0.000000 11 H 9.561529 4.758092 2.438831 0.084996 1.258764 0.87641653E+01 0.88344444E+02 1.953935 1.748440 -1.179817 2.319000 0.995386 3.700296 10.621974 0.464532 1.308044 -0.702509 -0.015777 -0.053423 0.006101 0.056037 0.008861 0.002833 0.003244 -0.020008 -0.006834 -0.012460 -0.002969 0.015428 2.066421 1.842274 0.500462 -0.126682 2.878003 -0.099490 1.478986 0.000000 12 H 0.059341 9.035954 2.227350 0.152350 1.050399 0.77890649E+01 0.76550437E+02 1.752624 1.668620 -1.374047 2.253536 0.994148 3.534523 10.154908 0.464925 1.340482 -0.695332 0.010971 0.032931 -0.007379 0.035487 0.006199 0.001602 -0.007325 -0.014271 -0.003930 -0.010934 -0.002097 0.013030 1.778916 1.654547 0.288699 -0.098543 2.257438 0.036283 1.424763 0.000000 13 H 7.150542 6.053038 12.064164 0.078278 1.258301 0.91635994E+01 0.93473254E+02 1.957683 1.792931 -1.147172 2.329148 0.995294 3.765637 10.899541 0.456449 1.315505 -0.701004 -0.013128 -0.039954 -0.035281 0.054894 0.005152 0.007180 0.009517 -0.006271 0.002491 -0.009363 -0.005962 0.015325 2.035790 1.632846 0.175092 0.052837 2.417715 0.634787 2.056807 0.000000 14 H 8.441750 9.075376 15.174304 0.169671 0.975716 0.71201768E+01 0.67629599E+02 1.606410 1.549517 -1.202189 2.349086 0.997324 3.151017 8.567110 0.509949 1.264542 -0.713825 0.015383 0.022940 0.029669 0.040536 0.002582 0.010590 0.008037 -0.010555 0.003282 -0.013943 -0.001175 0.015118 1.605425 1.516598 0.219473 0.109429 1.602582 0.312755 1.697095 0.000000 15 H 1.427471 7.187908 12.139831 0.084996 1.258763 0.87641571E+01 0.88344345E+02 1.953935 1.748440 -1.179817 2.319000 0.995386 3.700294 10.621969 0.464531 1.308044 -0.702509 0.015777 0.053423 0.006101 0.056037 0.008861 -0.002833 -0.003244 -0.020008 -0.006834 -0.012460 -0.002968 0.015428 2.066420 1.842274 0.500462 0.126682 2.878001 0.099489 1.478986 0.000000 16 H 10.929659 2.910046 11.928350 0.152350 1.050399 0.77890646E+01 0.76550429E+02 1.752624 1.668620 -1.374047 2.253536 0.994148 3.534523 10.154906 0.464925 1.340482 -0.695332 -0.010971 -0.032931 -0.007379 0.035487 0.006199 -0.001602 0.007325 -0.014271 -0.003930 -0.010934 -0.002097 0.013030 1.778916 1.654547 0.288698 0.098543 2.257437 -0.036283 1.424763 0.000000 17 H 1.656042 11.865962 2.363164 0.078278 1.258301 0.91635979E+01 0.93473236E+02 1.957683 1.792931 -1.147172 2.329148 0.995294 3.765637 10.899541 0.456449 1.315505 -0.701004 -0.013128 0.039954 -0.035281 0.054894 -0.005152 0.007180 -0.009517 -0.006271 0.002491 -0.009363 -0.005962 0.015325 2.035789 1.632846 -0.175092 0.052837 2.417715 -0.634787 2.056807 0.000000 18 H 2.947250 8.843624 5.473304 0.169671 0.975716 0.71201756E+01 0.67629581E+02 1.606409 1.549517 -1.202189 2.349086 0.997324 3.151017 8.567108 0.509949 1.264541 -0.713825 0.015383 -0.022940 0.029669 0.040536 -0.002582 0.010590 -0.008037 -0.010555 0.003282 -0.013943 -0.001175 0.015118 1.605425 1.516597 -0.219473 0.109429 1.602582 -0.312755 1.697094 0.000000 19 H 6.921971 10.731092 2.438831 0.084996 1.258763 0.87641623E+01 0.88344407E+02 1.953935 1.748440 -1.179817 2.319000 0.995386 3.700295 10.621971 0.464532 1.308044 -0.702509 0.015777 -0.053423 0.006101 0.056037 -0.008861 -0.002833 0.003244 -0.020008 -0.006834 -0.012460 -0.002968 0.015428 2.066421 1.842274 -0.500462 0.126682 2.878002 -0.099490 1.478986 0.000000 20 H 5.435159 3.062954 2.227350 0.152350 1.050399 0.77890598E+01 0.76550374E+02 1.752624 1.668620 -1.374047 2.253536 0.994148 3.534522 10.154904 0.464925 1.340482 -0.695332 -0.010971 0.032931 -0.007379 0.035487 -0.006199 -0.001602 -0.007325 -0.014271 -0.003929 -0.010934 -0.002097 0.013030 1.778915 1.654547 -0.288698 0.098542 2.257437 0.036283 1.424762 0.000000 21 H 9.332958 0.080038 12.064164 0.078278 1.258301 0.91635940E+01 0.93473191E+02 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-0.003928 0.057437 -0.001044 0.073801 0.011989 -0.067035 0.082263 -0.093064 0.018547 0.074517 11.739264 9.405257 -5.560082 -0.322542 17.858312 -0.108267 7.954224 -0.000000 139 O 2.203294 9.400307 13.901727 -0.584282 40.498028 0.60823597E+03 0.15084626E+05 9.430662 7.720217 0.257405 2.123534 0.996948 28.344034 75.754541 0.672087 0.367467 -1.132008 0.013309 -0.086678 0.039916 0.096351 -0.027675 0.025002 0.038222 0.114608 0.113063 -0.096354 0.032754 0.063600 10.638697 14.710538 -2.788099 -3.422020 9.458792 1.653913 7.746761 -0.000002 140 O 3.671425 7.852106 13.267088 -0.655644 43.424252 0.63145949E+03 0.15823903E+05 9.839592 7.839442 0.118619 2.057887 0.996714 29.458106 79.402312 0.669702 0.364969 -1.132798 -0.051375 0.078910 0.021646 0.096616 -0.016829 0.046932 0.020795 -0.020225 0.097126 -0.063229 0.003185 0.060044 11.297538 8.738656 -1.849989 0.091577 18.959145 -1.376193 6.194813 -0.000002 141 O 4.278018 11.002266 17.415235 -0.615886 34.608993 0.55050373E+03 0.13346227E+05 8.414354 7.288659 0.342901 2.130309 0.998412 28.963073 77.091695 0.698139 0.361881 -1.133832 -0.000528 0.059360 -0.110752 0.125658 -0.059997 0.028708 0.044126 -0.059634 0.060019 -0.096964 0.025930 0.071034 9.018217 9.283679 -0.981169 3.226117 5.970677 -0.848764 11.800295 -0.000003 142 O 3.243953 11.815789 15.606969 -0.591185 35.715116 0.54954965E+03 0.13276894E+05 8.566582 7.253881 0.447997 2.179551 0.998509 28.160733 74.086606 0.706076 0.359059 -1.139513 0.063247 0.016713 0.073697 0.098543 -0.060460 0.018995 0.015374 -0.115585 0.080663 -0.101399 0.030122 0.071277 9.453275 6.597752 -0.510070 0.814233 7.724958 -3.737679 14.037114 -0.000003 143 O 1.913185 10.136181 18.326741 -0.601806 38.474288 0.53214242E+03 0.12755635E+05 9.018566 7.114808 0.555974 2.208608 0.999032 28.282015 74.157951 0.716312 0.356722 -1.141165 -0.084692 0.017404 -0.062658 0.106778 -0.032208 0.020634 0.014669 -0.146650 0.128106 -0.105097 0.040787 0.064310 10.617804 6.165915 0.293014 1.011004 7.515450 -4.127705 18.172046 -0.000002 144 O 1.008790 10.507702 16.299426 -0.554060 35.426139 0.51911149E+03 0.12381580E+05 8.576505 7.080146 0.250282 2.123570 0.997668 27.783033 72.960670 0.709146 0.362122 -1.135492 -0.003276 -0.035427 0.071276 0.079662 -0.053768 0.063311 0.046366 -0.095836 0.063204 -0.123658 0.047350 0.076308 9.647805 9.914873 -0.145177 4.997570 6.190204 -0.573498 12.838339 -0.000002 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 0.000210 The total net atomic charge of the unit cell is -0.000008 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= 70980 The rms potential error without charges in kcal/mol is= 10.35711 The rms potential error with partial charges in kcal/mol is= 3.65562 The RRMSE value at monopole order= 0.35296 The rms potential error with partial charges and cloud penetration in kcal/mol is= 3.63987 The RRMSE value at monopole order with cloud penetration is= 0.35144 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.70863 The RRMSE value at dipole order= 0.06842 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.69079 The RRMSE value at dipole order with cloud penetration= 0.06670 ****************************************************** 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.