76 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 9.961600 0.000000 0.000000 }, { -2.220369 9.710996 0.000000 }, { 0.000000 0.000000 19.680000 }] Ni 2.160690 4.188547 14.438232 0.911548 Ni 5.580541 5.522449 4.598232 0.911557 Ni 4.139658 6.671066 15.081768 0.911560 Ni 3.601573 3.039930 5.241768 0.911562 H 5.136756 6.916171 11.808000 0.117498 H 1.153703 9.597377 14.728512 0.140006 H 2.604475 2.794825 1.968000 0.117496 H 6.587528 0.113619 4.888512 0.140011 H 2.143996 3.161900 17.712000 0.117497 H -1.357552 6.447130 14.791488 0.140006 H 5.597235 6.549096 7.872000 0.117497 H 9.098783 3.263866 4.951488 0.140011 H 3.202547 4.017439 9.840000 0.132609 H 4.538684 5.693557 0.000000 0.132611 H 9.365902 0.474868 14.760000 0.142880 H -1.624671 9.236128 4.920000 0.142882 C 4.924209 6.482090 11.012928 -0.110866 C 3.278974 4.903082 12.268512 0.618239 C 4.040340 5.433302 11.040480 -0.020685 C 1.658418 1.882962 14.693088 0.554380 C 0.290381 9.251666 14.742288 -0.091558 C 1.412164 0.406891 14.750160 -0.005817 C 2.817022 3.228906 1.172928 -0.110869 C 4.462257 4.807914 2.428512 0.618235 C 3.700891 4.277694 1.200480 -0.020684 C 6.082813 7.828034 4.853088 0.554381 C 7.450850 0.459330 4.902288 -0.091555 C 6.329067 9.304105 4.910160 -0.005812 C 2.519782 3.465854 18.507072 -0.110870 C 3.692356 5.421649 17.251488 0.618240 C 3.345177 4.561255 18.479520 -0.020687 C 6.275288 7.674600 14.826912 0.554381 C -1.212966 7.365790 14.777712 -0.091555 C 7.659338 8.243665 14.769840 -0.005817 C 5.221449 6.245142 8.667072 -0.110865 C 4.048875 4.289347 7.411488 0.618235 C 4.396054 5.149741 8.639520 -0.020686 C 1.465943 2.036396 4.986912 0.554380 C 8.954197 2.345206 4.937712 -0.091554 C 0.081893 1.467331 4.929840 -0.005812 C 6.439930 8.078578 9.840000 0.531917 C 5.504789 6.905489 9.840000 -0.009668 C 3.781591 4.743822 9.840000 -0.107038 C 1.301301 1.632418 0.000000 0.531915 C 2.236442 2.805507 0.000000 -0.009668 C 3.959640 4.967174 0.000000 -0.107037 C -2.088804 9.606117 14.760000 -0.078452 C 1.267329 6.930738 14.760000 0.612490 C 0.092987 7.866878 14.760000 -0.016878 C 9.830035 0.104879 4.920000 -0.078452 C 6.473902 2.780258 4.920000 0.612492 C 7.648244 1.844118 4.920000 -0.016873 O 6.536905 8.700081 10.896816 -0.371182 O 2.298562 4.215543 12.085488 -0.455154 O 0.755776 2.702570 14.952864 -0.427830 O 2.823180 2.321899 14.417568 -0.445465 O 0.996213 5.715892 14.594688 -0.488794 O 3.673579 5.203152 13.368624 -0.528247 O 1.204326 1.010915 1.056816 -0.371173 O 5.442669 5.495453 2.245488 -0.455172 O 6.985455 7.008426 5.112864 -0.427834 O 4.918051 7.389097 4.577568 -0.445467 O 6.745018 3.995104 4.754688 -0.488796 O 4.067652 4.507844 3.528624 -0.528257 O 0.717047 1.399355 18.623184 -0.371181 O 4.144071 6.530645 17.434512 -0.455150 O 5.275107 8.371850 14.567136 -0.427832 O 6.107011 6.441304 15.102432 -0.445467 O 2.391183 7.465814 14.925312 -0.488807 O 3.487790 4.970088 16.151376 -0.528249 O 7.024184 8.311641 8.783184 -0.371184 O 3.597160 3.180351 7.594512 -0.455160 O 2.466124 1.339146 4.727136 -0.427833 O 1.634220 3.269692 5.262432 -0.445466 O 5.350048 2.245182 5.085312 -0.488806 O 4.253441 4.740908 6.311376 -0.528251 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 Ni 2.160690 4.188547 14.438232 0.911548 108.446513 0.20383770E+04 0.65012970E+05 17.063619 13.540299 0.686948 2.109244 0.998064 43.465952 111.608403 0.569360 0.337290 -1.216755 0.002553 0.000496 0.024942 0.025077 -0.008940 0.012839 0.001591 0.060111 0.052566 -0.040330 0.007475 0.032855 21.789436 13.147759 1.780556 -1.970814 34.574987 -2.884446 17.645562 1.225727 2 Ni 5.580541 5.522449 4.598232 0.911557 108.445262 0.20383494E+04 0.65011838E+05 17.063462 13.540186 0.686947 2.109248 0.998064 43.465718 111.607401 0.569365 0.337289 -1.216756 -0.002554 -0.000495 0.024940 0.025075 -0.008941 -0.012849 -0.001594 0.060129 0.052616 -0.040347 0.007476 0.032871 21.789218 13.147646 1.780545 1.970795 34.574620 2.884420 17.645388 1.225859 3 Ni 4.139658 6.671066 15.081768 0.911560 108.445534 0.20383531E+04 0.65011990E+05 17.063496 13.540201 0.686954 2.109249 0.998064 43.465749 111.607541 0.569364 0.337289 -1.216756 0.000078 -0.002589 -0.024944 0.025078 -0.021121 -0.001308 0.012879 -0.046381 0.052596 -0.040345 0.007476 0.032869 21.789282 32.736468 6.259411 -2.372588 14.985968 -2.564141 17.645409 1.225872 4 Ni 3.601573 3.039930 5.241768 0.911562 108.445195 0.20383455E+04 0.65011674E+05 17.063446 13.540163 0.686963 2.109253 0.998064 43.465701 111.607287 0.569366 0.337288 -1.216757 -0.000078 0.002590 -0.024943 0.025077 -0.021123 0.001307 -0.012875 -0.046379 0.052569 -0.040342 0.007477 0.032864 21.789214 32.736353 6.259391 2.372584 14.985926 2.564135 17.645363 1.225843 5 H 5.136756 6.916171 11.808000 0.117498 1.097183 0.79601574E+01 0.78476046E+02 1.782822 1.666930 -1.278450 2.278694 0.993930 3.672163 10.487155 0.474620 1.309015 -0.701095 0.009722 0.016631 0.031018 0.036513 0.000901 0.003374 0.004638 0.002235 0.017532 -0.005925 -0.002889 0.008814 1.843420 1.517173 0.210764 0.140126 1.632965 0.349634 2.380122 -0.001754 6 H 1.153703 9.597377 14.728512 0.140006 1.025546 0.73868856E+01 0.70208828E+02 1.604781 1.532562 -0.994127 2.428915 0.998277 3.164019 8.368578 0.540468 1.192356 -0.730604 0.041102 0.016166 -0.000823 0.044175 0.008501 -0.000744 0.001977 0.018170 -0.020180 -0.010320 -0.005486 0.015805 1.630749 1.988010 0.136046 -0.008587 1.640739 -0.004254 1.263498 0.000041 7 H 2.604475 2.794825 1.968000 0.117496 1.097182 0.79601542E+01 0.78476048E+02 1.782826 1.666934 -1.278454 2.278693 0.993930 3.672166 10.487184 0.474618 1.309021 -0.701094 -0.009721 -0.016630 0.031018 0.036513 0.000901 -0.003374 -0.004638 0.002235 0.017531 -0.005925 -0.002889 0.008813 1.843425 1.517176 0.210764 -0.140127 1.632969 -0.349635 2.380129 -0.001750 8 H 6.587528 0.113619 4.888512 0.140011 1.025545 0.73868821E+01 0.70208807E+02 1.604781 1.532562 -0.994131 2.428913 0.998277 3.164018 8.368584 0.540467 1.192357 -0.730603 -0.041102 -0.016165 -0.000823 0.044175 0.008501 0.000744 -0.001977 0.018170 -0.020179 -0.010320 -0.005485 0.015805 1.630750 1.988011 0.136047 0.008587 1.640739 0.004254 1.263498 0.000048 9 H 2.143996 3.161900 17.712000 0.117497 1.097195 0.79602636E+01 0.78477318E+02 1.782830 1.666938 -1.278471 2.278682 0.993930 3.672185 10.487217 0.474621 1.309009 -0.701097 -0.014044 -0.013183 -0.031019 0.036513 0.000325 0.003769 0.004323 -0.002796 0.017533 -0.005926 -0.002888 0.008814 1.843429 1.535628 0.214983 0.309606 1.614525 0.214533 2.380134 -0.001753 10 H -1.357552 6.447130 14.791488 0.140006 1.025552 0.73869444E+01 0.70209501E+02 1.604784 1.532565 -0.994200 2.428887 0.998277 3.164030 8.368604 0.540469 1.192351 -0.730605 -0.006594 -0.043670 0.000824 0.044173 0.003707 0.002091 -0.000285 -0.023759 -0.020176 -0.010320 -0.005487 0.015807 1.630753 1.598873 0.047072 -0.002233 2.029885 -0.009319 1.263500 0.000041 11 H 5.597235 6.549096 7.872000 0.117497 1.097184 0.79601719E+01 0.78476247E+02 1.782826 1.666934 -1.278450 2.278694 0.993930 3.672168 10.487183 0.474619 1.309018 -0.701095 0.014045 0.013183 -0.031019 0.036513 0.000326 -0.003769 -0.004323 -0.002796 0.017532 -0.005925 -0.002889 0.008814 1.843424 1.535624 0.214983 -0.309606 1.614521 -0.214533 2.380127 -0.001750 12 H 9.098783 3.263866 4.951488 0.140011 1.025545 0.73868766E+01 0.70208693E+02 1.604776 1.532557 -0.994194 2.428891 0.998277 3.164017 8.368559 0.540471 1.192350 -0.730605 0.006594 0.043670 0.000824 0.044172 0.003707 -0.002091 0.000285 -0.023759 -0.020176 -0.010320 -0.005487 0.015807 1.630744 1.598864 0.047072 0.002233 2.029873 0.009319 1.263495 0.000049 13 H 3.202547 4.017439 9.840000 0.132609 1.103546 0.81569157E+01 0.79499650E+02 1.684564 1.609395 -1.142490 2.352124 0.996997 3.299521 8.846759 0.527760 1.190778 -0.730605 -0.028139 -0.035299 -0.000000 0.045142 0.011021 0.003281 -0.002616 -0.005040 -0.023827 -0.011846 -0.003431 0.015277 1.700576 1.623182 0.384609 -0.064734 1.799060 0.051604 1.679485 0.000860 14 H 4.538684 5.693557 0.000000 0.132611 1.103543 0.81568761E+01 0.79499103E+02 1.684555 1.609386 -1.142496 2.352121 0.996997 3.299510 8.846697 0.527764 1.190770 -0.730607 0.028139 0.035299 0.000001 0.045142 0.011021 -0.003281 0.002616 -0.005039 -0.023828 -0.011846 -0.003431 0.015277 1.700566 1.623173 0.384606 0.064734 1.799050 -0.051603 1.679474 0.000858 15 H 9.365902 0.474868 14.760000 0.142880 1.085617 0.78941145E+01 0.76401219E+02 1.688952 1.603233 -0.919800 2.468400 0.998995 3.158397 8.471404 0.518308 1.221016 -0.725182 -0.032004 0.025513 0.000000 0.040929 -0.011221 -0.000810 -0.001016 0.005131 -0.022041 -0.008914 -0.006270 0.015184 1.721518 1.970698 -0.262528 0.019628 1.850648 0.024622 1.343207 0.000185 16 H -1.624671 9.236128 4.920000 0.142882 1.085620 0.78941411E+01 0.76401625E+02 1.688963 1.603243 -0.919800 2.468401 0.998995 3.158401 8.471453 0.518303 1.221026 -0.725180 0.032004 -0.025512 0.000000 0.040929 -0.011221 0.000810 0.001016 0.005132 -0.022040 -0.008914 -0.006270 0.015184 1.721528 1.970711 -0.262530 -0.019628 1.850660 -0.024623 1.343214 0.000193 17 C 4.924209 6.482090 11.012928 -0.110866 33.874221 0.42536892E+03 0.99924281E+04 9.213966 6.987351 -0.063482 1.954901 0.999571 29.487551 86.036786 0.605773 0.430418 -1.050538 -0.001716 -0.009110 -0.019059 0.021194 -0.044931 0.024999 0.012898 0.007379 -0.029334 -0.055697 0.003998 0.051699 10.575758 8.732715 4.270980 -2.494741 9.306351 -1.041970 13.688207 -0.004550 18 C 3.278974 4.903082 12.268512 0.618239 22.454521 0.22526571E+03 0.45342974E+04 7.373778 5.330404 -0.009954 2.072305 0.999427 21.249040 58.228433 0.643331 0.472995 -1.021511 -0.006617 -0.022373 0.049426 0.054655 -0.087976 0.027844 0.014154 -0.072902 -0.197209 -0.095142 -0.033027 0.128169 9.153561 7.269081 2.311572 -2.357699 5.693407 -0.947635 14.498195 -0.003996 19 C 4.040340 5.433302 11.040480 -0.020685 37.924533 0.42090460E+03 0.96927758E+04 9.644623 6.715590 0.196048 2.073655 0.999380 26.503695 72.368318 0.661951 0.401806 -1.087366 0.022988 0.016453 -0.027560 0.039480 0.001837 0.014183 0.004408 0.006528 0.037712 -0.011708 -0.009968 0.021676 12.346253 9.102092 3.872978 -4.207011 9.103978 -0.958274 18.832688 -0.000504 20 C 1.658418 1.882962 14.693088 0.554380 26.461436 0.26803586E+03 0.56096105E+04 8.217681 5.771738 0.032148 2.067757 0.999642 22.192587 61.107988 0.627935 0.466071 -1.029897 0.009762 0.039031 -0.005924 0.040667 -0.014283 0.036039 -0.000866 0.097746 0.280187 -0.097716 -0.008351 0.106067 10.802512 7.710004 2.053530 -0.841776 19.746894 -0.215549 4.950639 -0.001411 21 C 0.290381 9.251666 14.742288 -0.091558 34.132775 0.41814454E+03 0.97394547E+04 9.246665 6.906445 -0.020428 1.976147 0.999468 28.680026 82.181719 0.614729 0.427774 -1.056618 -0.013718 -0.005583 -0.000032 0.014810 0.022358 0.000396 0.001165 0.048235 0.150210 -0.057930 0.007836 0.050093 11.230101 11.291541 -3.210919 -0.018530 17.532608 0.094735 4.866154 -0.001765 22 C 1.412164 0.406891 14.750160 -0.005817 39.978672 0.41309440E+03 0.94946120E+04 10.092341 6.719689 0.147085 2.067476 0.999180 26.275838 72.325319 0.650126 0.409902 -1.078978 -0.008480 -0.036534 0.005246 0.037871 -0.007533 -0.007378 0.003081 0.023859 -0.023576 -0.011017 -0.009266 0.020283 13.618373 12.691355 2.106131 0.037690 22.842964 0.095827 5.320800 0.001562 23 C 2.817022 3.228906 1.172928 -0.110869 33.874199 0.42536863E+03 0.99924198E+04 9.213965 6.987351 -0.063480 1.954902 0.999571 29.487530 86.036733 0.605773 0.430418 -1.050538 0.001716 0.009111 -0.019057 0.021193 -0.044933 -0.024999 -0.012898 0.007380 -0.029336 -0.055697 0.003997 0.051701 10.575756 8.732707 4.270974 2.494739 9.306344 1.041966 13.688217 -0.004538 24 C 4.462257 4.807914 2.428512 0.618235 22.454438 0.22526479E+03 0.45342745E+04 7.373766 5.330397 -0.009955 2.072306 0.999427 21.248992 58.228292 0.643331 0.472996 -1.021510 0.006616 0.022373 0.049426 0.054656 -0.087977 -0.027844 -0.014153 -0.072902 -0.197205 -0.095141 -0.033028 0.128169 9.153543 7.269070 2.311569 2.357690 5.693400 0.947631 14.498159 -0.003988 25 C 3.700891 4.277694 1.200480 -0.020684 37.924372 0.42090263E+03 0.96927197E+04 9.644604 6.715580 0.196043 2.073655 0.999380 26.503615 72.368072 0.661950 0.401806 -1.087365 -0.022988 -0.016453 -0.027560 0.039480 0.001836 -0.014184 -0.004409 0.006530 0.037703 -0.011709 -0.009966 0.021675 12.346225 9.102070 3.872966 4.206999 9.103957 0.958270 18.832649 -0.000502 26 C 6.082813 7.828034 4.853088 0.554381 26.461414 0.26803580E+03 0.56096081E+04 8.217667 5.771732 0.032158 2.067760 0.999642 22.192595 61.107969 0.627936 0.466070 -1.029898 -0.009762 -0.039032 -0.005925 0.040668 -0.014282 -0.036039 0.000866 0.097744 0.280192 -0.097716 -0.008352 0.106068 10.802487 7.709996 2.053529 0.841776 19.746833 0.215548 4.950632 -0.001402 27 C 7.450850 0.459330 4.902288 -0.091555 34.132735 0.41814421E+03 0.97394424E+04 9.246644 6.906432 -0.020418 1.976150 0.999468 28.680027 82.181633 0.614731 0.427772 -1.056619 0.013718 0.005584 -0.000031 0.014811 0.022356 -0.000396 -0.001166 0.048236 0.150212 -0.057930 0.007836 0.050094 11.230071 11.291522 -3.210906 0.018530 17.532547 -0.094735 4.866144 -0.001750 28 C 6.329067 9.304105 4.910160 -0.005812 39.978650 0.41309434E+03 0.94946094E+04 10.092332 6.719685 0.147084 2.067475 0.999180 26.275839 72.325290 0.650127 0.409902 -1.078978 0.008480 0.036534 0.005246 0.037870 -0.007534 0.007378 -0.003081 0.023858 -0.023573 -0.011017 -0.009265 0.020282 13.618354 12.691353 2.106133 -0.037689 22.842914 -0.095827 5.320795 0.001564 29 C 2.519782 3.465854 18.507072 -0.110870 33.874422 0.42537167E+03 0.99925112E+04 9.214009 6.987379 -0.063496 1.954895 0.999571 29.487668 86.037280 0.605771 0.430419 -1.050537 0.008501 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0.74775641E+04 6.495759 5.637410 0.858987 2.360236 0.999122 24.971793 61.650436 0.830613 0.342822 -1.154710 -0.030184 -0.028821 -0.005732 0.042126 -0.023839 -0.006101 0.006748 0.041004 -0.005861 -0.030928 -0.003427 0.034355 7.253584 10.943381 -0.273741 -0.519891 6.069147 0.500119 4.748223 0.014137 74 O 1.634220 3.269692 5.262432 -0.445466 25.014137 0.36285480E+03 0.78816159E+04 6.650818 5.737863 0.770888 2.323549 0.999366 25.235212 62.413676 0.828753 0.340250 -1.157976 -0.036112 -0.002750 -0.002425 0.036298 0.018722 0.014491 0.011514 -0.055329 -0.072681 -0.035079 -0.013697 0.048776 7.497349 9.200317 2.568282 0.675177 8.391917 1.137836 4.899813 0.002860 75 O 5.350048 2.245182 5.085312 -0.488806 32.296959 0.44177091E+03 0.10087340E+05 7.976125 6.402451 0.475245 2.215456 0.999015 26.165264 66.516286 0.770903 0.347958 -1.150632 0.028360 -0.007580 -0.002873 0.029495 0.022314 -0.004357 0.012173 0.039692 0.060900 -0.042653 0.019434 0.023219 9.478255 16.676190 -0.882304 -1.121785 6.563366 -0.045430 5.195209 0.004290 76 O 4.253441 4.740908 6.311376 -0.528251 36.905108 0.50189678E+03 0.11895456E+05 8.883393 6.959720 0.192392 2.107159 0.998302 27.497327 72.478126 0.714067 0.361910 -1.133274 -0.030021 0.015993 0.046547 0.057651 -0.035355 0.017125 -0.011981 0.056904 -0.021174 -0.042233 -0.013465 0.055698 10.785096 6.169629 1.222406 -1.606054 7.521897 -0.598361 18.663763 0.043654 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 3.988633 The total net atomic charge of the unit cell is 0.000001 Accuracy of reproducing the electrostatic potential in the unit cell: The inner radius (bohr) = 5.0000 The outer radius (bohr) = 12.0000 Valid grid points have density less than (e/(bohr^3)) = 0.0001 The number of valid grid points were= 177902 The rms potential error without charges in kcal/mol is= 3.88078 The rms potential error with partial charges in kcal/mol is= 0.49776 The RRMSE value at monopole order= 0.12826 The rms potential error with partial charges and cloud penetration in kcal/mol is= 0.49536 The RRMSE value at monopole order with cloud penetration is= 0.12764 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.30449 The RRMSE value at dipole order= 0.07846 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.29050 The RRMSE value at dipole order with cloud penetration= 0.07486 ****************************************************** 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.