118 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 7.453000 0.000000 0.000000 }, { 0.000000 15.003200 0.000000 }, { -0.397172 0.000000 17.607521 }] Ni 0.000000 0.000000 0.000000 0.670270 Ni -0.198586 7.501600 8.803761 0.670272 H 0.675222 13.000873 4.966906 0.123888 H 3.437488 10.051094 5.275918 0.130196 H 4.644798 10.996445 3.508299 0.124801 H 3.059614 12.605839 0.406029 0.128441 H 4.384442 13.841952 16.732251 0.279035 H 5.712775 14.094906 3.014408 0.142153 H 1.765253 8.864941 6.379733 0.133796 H 6.657686 10.796603 8.782455 0.292739 H 0.102400 12.428951 7.150238 0.127193 H 6.579192 5.499273 3.836855 0.123888 H 3.816926 2.549494 3.527843 0.130197 H 2.609616 3.494845 5.295462 0.124801 H 4.194800 5.104239 8.397731 0.128441 H 2.472800 6.340352 9.679030 0.279035 H 1.541639 6.593306 5.789353 0.142154 H 5.489161 1.363341 2.424027 0.133796 H 0.596728 3.295003 0.021305 0.292739 H 7.152014 4.927351 1.653522 0.127193 H 6.380606 2.002327 12.640615 0.123888 H 3.618340 4.952106 12.331603 0.130196 H 2.411030 4.006755 14.099222 0.124801 H 3.996214 2.397361 17.201492 0.128441 H 2.671386 1.161248 0.875270 0.279036 H 1.343053 0.908294 14.593113 0.142153 H 5.290575 6.138259 11.227788 0.133797 H 0.398142 4.206597 8.825066 0.292739 H 6.953428 2.574249 10.457283 0.127193 H 0.476636 9.503927 13.770666 0.123888 H 3.238902 12.453706 14.079678 0.130197 H 4.446212 11.508355 12.312059 0.124801 H 2.861028 9.898961 9.209790 0.128441 H 4.583028 8.662848 7.928491 0.279036 H 5.514189 8.409894 11.818168 0.142154 H 1.566667 13.639859 15.183494 0.133797 H 6.856272 11.708197 -0.021305 0.292739 H -0.096186 10.075849 15.953999 0.127193 C 3.377121 12.560229 3.187666 0.081801 C 2.198124 13.155556 3.620811 -0.103016 C 1.481009 12.593986 4.670923 -0.159711 C 1.942900 11.437089 5.287539 0.092798 C 3.121897 10.841762 4.854394 -0.123048 C 3.839011 11.403332 3.804281 -0.132355 C 4.125217 13.146104 2.092302 -0.033923 C 3.809248 13.060136 0.772266 -0.062717 C 5.266048 13.877810 2.204638 -0.051916 C 1.194804 10.851214 6.382902 -0.014440 C 1.238945 9.549837 6.775198 -0.021972 C 0.325800 11.506854 7.198307 -0.081460 C 3.877293 5.058629 5.616095 0.081800 C 5.056290 5.653956 5.182950 -0.103016 C 5.773405 5.092386 4.132837 -0.159711 C 5.311514 3.935489 3.516222 0.092798 C 4.132517 3.340162 3.949367 -0.123048 C 3.415403 3.901732 4.999480 -0.132355 C 3.129197 5.644504 6.711459 -0.033923 C 3.445166 5.558536 8.031495 -0.062717 C 1.988366 6.376210 6.599123 -0.051917 C 6.059610 3.349614 2.420858 -0.014440 C 6.015469 2.048237 2.028562 -0.021972 C 6.928614 4.005254 1.605454 -0.081459 C 3.678707 2.442971 14.419855 0.081801 C 4.857704 1.847644 13.986710 -0.103017 C 5.574819 2.409214 12.936598 -0.159711 C 5.112928 3.566111 12.319982 0.092798 C 3.933931 4.161438 12.753127 -0.123048 C 3.216817 3.599868 13.803240 -0.132355 C 2.930611 1.857096 15.515219 -0.033923 C 3.246580 1.943064 16.835255 -0.062717 C 1.789780 1.125390 15.402883 -0.051917 C 5.861024 4.151986 11.224619 -0.014440 C 5.816883 5.453363 10.832323 -0.021973 C 6.730028 3.496346 10.409214 -0.081460 C 3.178535 9.944571 11.991426 0.081801 C 1.999538 9.349244 12.424571 -0.103016 C 1.282423 9.910814 13.474684 -0.159711 C 1.744314 11.067711 14.091299 0.092798 C 2.923311 11.663038 13.658154 -0.123048 C 3.640425 11.101468 12.608041 -0.132355 C 3.926631 9.358696 10.896062 -0.033923 C 3.610662 9.444664 9.576026 -0.062717 C 5.067462 8.626990 11.008398 -0.051917 C 0.996218 11.653586 15.186663 -0.014440 C 1.040359 12.954963 15.578959 -0.021973 C 0.127214 10.997946 16.002067 -0.081460 S 1.610058 14.628720 2.835515 1.135494 S 5.644356 7.127120 5.968245 1.135494 S 5.445770 0.374480 14.772006 1.135493 S 1.411472 7.876080 11.639276 1.135494 N 4.754728 13.738880 0.068845 -0.089664 N 5.655133 14.244188 0.953975 -0.160053 N 0.397191 9.401005 7.833058 -0.141021 N -0.167086 10.610413 8.094530 -0.092252 N 2.499686 6.237280 8.734915 -0.089664 N 1.599281 6.742588 7.849785 -0.160054 N 6.857223 1.899405 0.970703 -0.141022 N -0.031500 3.108813 0.709231 -0.092252 N 2.301100 1.264320 17.538676 -0.089664 N 1.400695 0.759012 16.653546 -0.160054 N 6.658637 5.602195 9.774463 -0.141020 N -0.230086 4.392787 9.512991 -0.092252 N 4.556142 8.765920 8.872606 -0.089664 N 5.456547 8.260612 9.757736 -0.160054 N 0.198605 13.103795 16.636818 -0.141020 N -0.365672 11.894387 16.898290 -0.092251 O 1.300883 14.336908 1.376204 -0.633855 O 0.348270 0.103072 3.535766 -0.613316 O 2.676342 0.705300 2.922144 -0.612752 O 5.953531 6.835308 7.427557 -0.633856 O 6.906144 7.604672 5.267994 -0.613314 O 4.578072 8.206900 5.881616 -0.612754 O 5.754945 0.666292 16.231317 -0.633856 O 6.707558 14.900128 14.071755 -0.613313 O 4.379486 14.297900 14.685377 -0.612753 O 1.102297 8.167892 10.179964 -0.633855 O 0.149684 7.398528 12.339527 -0.613315 O 2.477756 6.796300 11.725905 -0.612753 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 0.000000 0.000000 0.000000 0.670270 115.187974 0.20328713E+04 0.65576709E+05 19.148894 14.651107 1.186022 2.191201 0.995437 49.871081 133.937639 0.479517 0.395970 -1.154969 0.000000 0.000000 0.000000 0.000000 -0.066441 0.111815 -0.053973 0.108142 0.179296 -0.115551 -0.066396 0.181947 24.833994 34.046180 -2.761377 1.804925 19.243303 0.956799 21.212498 1.774181 2 Ni -0.198586 7.501600 8.803761 0.670272 115.188023 0.20328720E+04 0.65576726E+05 19.148887 14.651101 1.186026 2.191203 0.995437 49.871057 133.937499 0.479518 0.395970 -1.154970 -0.000000 0.000000 0.000000 0.000000 0.066442 0.111815 0.053973 0.108143 0.179294 -0.115552 -0.066396 0.181948 24.833987 34.046174 2.761381 1.804925 19.243301 -0.956796 21.212486 1.774183 3 H 0.675222 13.000873 4.966906 0.123888 1.184233 0.90495999E+01 0.91362347E+02 1.821965 1.737127 -1.293840 2.264809 0.995186 3.621735 10.186842 0.485181 1.250446 -0.715075 -0.033898 0.014834 0.013436 0.039365 -0.004993 -0.008759 0.001812 0.016350 -0.004429 -0.008958 -0.006161 0.015119 1.841136 2.079445 -0.299549 -0.212880 1.735724 -0.146707 1.708240 0.000031 4 H 3.437488 10.051094 5.275918 0.130196 1.037014 0.69629405E+01 0.66590788E+02 1.737990 1.571259 -1.251911 2.290571 0.994571 3.612087 10.262858 0.481671 1.329640 -0.696212 0.013834 -0.033719 0.014601 0.039263 -0.002238 -0.005460 -0.008828 0.000918 -0.000248 -0.011570 0.002241 0.009330 1.864790 1.586644 -0.318726 0.113724 2.263841 -0.641998 1.743885 0.000027 5 H 4.644798 10.996445 3.508299 0.124801 1.215265 0.92184898E+01 0.92630784E+02 1.812864 1.726946 -0.888599 2.463513 0.998898 3.328874 9.060876 0.502437 1.213191 -0.727253 0.033181 -0.021496 -0.007226 0.040190 -0.010683 -0.008381 -0.006257 0.003199 -0.020386 -0.017394 0.002884 0.014510 1.820217 2.162182 -0.320158 -0.252805 1.693836 -0.063224 1.604633 -0.000002 6 H 3.059614 12.605839 0.406029 0.128441 1.210617 0.89896478E+01 0.91473656E+02 1.927807 1.795202 -1.157928 2.339892 0.995901 3.657435 10.654208 0.447752 1.344360 -0.695587 -0.044243 -0.019280 -0.008407 0.048988 0.019929 -0.003122 -0.003717 0.009574 0.009389 -0.022100 0.001848 0.020251 1.993221 2.395643 0.436615 0.466362 1.723409 0.230447 1.860611 0.000173 7 H 4.384442 13.841952 16.732251 0.279035 0.772524 0.51365298E+01 0.46619288E+02 1.566602 1.457645 -1.404195 2.273756 0.996475 3.323481 9.940351 0.435056 1.551189 -0.654190 -0.006716 0.003136 -0.038683 0.039387 0.012458 0.002758 0.004709 0.013569 -0.000578 -0.014601 -0.001135 0.015736 1.633615 1.334470 0.029895 -0.080058 1.301206 -0.177966 2.265170 0.000001 8 H 5.712775 14.094906 3.014408 0.142153 1.122362 0.81690246E+01 0.80937106E+02 1.819114 1.701611 -1.041723 2.402287 0.997670 3.451550 9.833481 0.465100 1.329174 -0.699468 0.014156 0.011037 0.044824 0.048284 0.004940 -0.002279 0.000664 -0.003928 0.058955 -0.015289 -0.004531 0.019819 1.860982 1.949367 0.189849 0.481912 1.583939 0.117769 2.049638 -0.000055 9 H 1.765253 8.864941 6.379733 0.133796 1.003331 0.71921747E+01 0.69817716E+02 1.748204 1.640198 -1.280250 2.286258 0.994534 3.667320 10.734768 0.449818 1.402697 -0.682287 0.023945 -0.028499 -0.028923 0.047139 -0.003720 -0.009317 0.005466 -0.001774 0.016931 -0.009473 -0.004638 0.014112 1.797518 1.741338 -0.355955 -0.156917 2.169126 0.090722 1.482089 -0.000089 10 H 6.657686 10.796603 8.782455 0.292739 0.876525 0.58043687E+01 0.52789848E+02 1.574718 1.459176 -1.020272 2.506618 0.999584 2.644315 7.213727 0.489575 1.375598 -0.693615 -0.036506 0.017848 0.041728 0.058244 -0.013817 -0.021499 0.000836 -0.020804 0.004668 -0.030166 0.006063 0.024102 1.632433 1.790417 -0.037255 -0.540327 1.292320 0.048913 1.814562 -0.000040 11 H 0.102400 12.428951 7.150238 0.127193 1.179837 0.83946544E+01 0.81502613E+02 1.697555 1.588071 -0.846613 2.481518 0.999336 3.142981 8.113238 0.559976 1.126596 -0.749011 -0.006936 0.047327 -0.010109 0.048889 -0.006539 -0.016486 -0.006744 -0.029253 -0.018254 -0.027485 0.007811 0.019673 1.719100 1.406709 -0.215859 -0.035041 2.289027 -0.138390 1.461564 0.000229 12 H 6.579192 5.499273 3.836855 0.123888 1.184236 0.90496269E+01 0.91362689E+02 1.821968 1.737129 -1.293843 2.264808 0.995186 3.621740 10.186860 0.485180 1.250445 -0.715075 0.033898 0.014834 -0.013436 0.039365 0.004993 -0.008759 -0.001812 0.016350 -0.004429 -0.008958 -0.006161 0.015119 1.841139 2.079448 0.299550 -0.212880 1.735727 0.146708 1.708242 0.000031 13 H 3.816926 2.549494 3.527843 0.130197 1.037015 0.69629550E+01 0.66590967E+02 1.737992 1.571261 -1.251916 2.290569 0.994571 3.612091 10.262875 0.481671 1.329641 -0.696212 -0.013834 -0.033719 -0.014601 0.039263 0.002238 -0.005460 0.008828 0.000918 -0.000248 -0.011570 0.002241 0.009330 1.864793 1.586646 0.318726 0.113724 2.263844 0.641999 1.743888 0.000026 14 H 2.609616 3.494845 5.295462 0.124801 1.215267 0.92185052E+01 0.92630978E+02 1.812866 1.726948 -0.888601 2.463512 0.998898 3.328877 9.060886 0.502437 1.213191 -0.727253 -0.033181 -0.021495 0.007226 0.040190 0.010683 -0.008381 0.006257 0.003200 -0.020386 -0.017394 0.002884 0.014510 1.820218 2.162184 0.320158 -0.252805 1.693837 0.063224 1.604634 -0.000002 15 H 4.194800 5.104239 8.397731 0.128441 1.210618 0.89896562E+01 0.91473764E+02 1.927808 1.795203 -1.157928 2.339892 0.995901 3.657437 10.654216 0.447752 1.344360 -0.695587 0.044243 -0.019280 0.008407 0.048988 -0.019929 -0.003122 0.003717 0.009574 0.009389 -0.022100 0.001848 0.020251 1.993222 2.395645 -0.436616 0.466362 1.723410 -0.230447 1.860611 0.000173 16 H 2.472800 6.340352 9.679030 0.279035 0.772524 0.51365286E+01 0.46619280E+02 1.566602 1.457645 -1.404196 2.273755 0.996475 3.323481 9.940354 0.435056 1.551190 -0.654190 0.006716 0.003136 0.038683 0.039387 -0.012458 0.002758 -0.004709 0.013569 -0.000577 -0.014601 -0.001135 0.015736 1.633616 1.334471 -0.029895 -0.080059 1.301206 0.177966 2.265170 0.000001 17 H 1.541639 6.593306 5.789353 0.142154 1.122362 0.81690276E+01 0.80937146E+02 1.819115 1.701612 -1.041724 2.402287 0.997670 3.451550 9.833483 0.465100 1.329174 -0.699468 -0.014156 0.011037 -0.044824 0.048284 -0.004940 -0.002279 -0.000664 -0.003928 0.058955 -0.015288 -0.004531 0.019819 1.860982 1.949368 -0.189849 0.481913 1.583940 -0.117769 2.049639 -0.000055 18 H 5.489161 1.363341 2.424027 0.133796 1.003331 0.71921750E+01 0.69817719E+02 1.748204 1.640198 -1.280250 2.286258 0.994534 3.667320 10.734768 0.449818 1.402697 -0.682287 -0.023945 -0.028499 0.028923 0.047139 0.003720 -0.009317 -0.005466 -0.001774 0.016931 -0.009473 -0.004638 0.014112 1.797518 1.741338 0.355955 -0.156918 2.169126 -0.090722 1.482089 -0.000090 19 H 0.596728 3.295003 0.021305 0.292739 0.876525 0.58043667E+01 0.52789823E+02 1.574717 1.459175 -1.020273 2.506618 0.999584 2.644313 7.213720 0.489575 1.375598 -0.693615 0.036506 0.017848 -0.041728 0.058244 0.013817 -0.021499 -0.000836 -0.020804 0.004668 -0.030166 0.006063 0.024102 1.632433 1.790416 0.037255 -0.540327 1.292320 -0.048913 1.814562 -0.000040 20 H 7.152014 4.927351 1.653522 0.127193 1.179838 0.83946598E+01 0.81502671E+02 1.697555 1.588071 -0.846614 2.481518 0.999336 3.142982 8.113239 0.559976 1.126595 -0.749011 0.006936 0.047327 0.010109 0.048889 0.006539 -0.016486 0.006744 -0.029253 -0.018254 -0.027485 0.007811 0.019673 1.719100 1.406709 0.215859 -0.035041 2.289027 0.138389 1.461564 0.000228 21 H 6.380606 2.002327 12.640615 0.123888 1.184238 0.90496466E+01 0.91362937E+02 1.821970 1.737131 -1.293845 2.264806 0.995186 3.621744 10.186874 0.485180 1.250445 -0.715075 0.033898 -0.014834 -0.013436 0.039365 -0.004993 -0.008759 0.001812 0.016351 -0.004429 -0.008958 -0.006161 0.015119 1.841141 2.079450 -0.299550 -0.212881 1.735728 -0.146708 1.708244 0.000031 22 H 3.618340 4.952106 12.331603 0.130196 1.037014 0.69629460E+01 0.66590860E+02 1.737992 1.571260 -1.251913 2.290570 0.994571 3.612089 10.262868 0.481670 1.329641 -0.696212 -0.013834 0.033719 -0.014601 0.039263 -0.002238 -0.005460 -0.008828 0.000918 -0.000248 -0.011570 0.002241 0.009330 1.864792 1.586646 -0.318726 0.113724 2.263843 -0.641999 1.743887 0.000027 23 H 2.411030 4.006755 14.099222 0.124801 1.215264 0.92184844E+01 0.92630717E+02 1.812864 1.726946 -0.888599 2.463513 0.998898 3.328873 9.060873 0.502437 1.213191 -0.727253 -0.033181 0.021496 0.007226 0.040190 -0.010683 -0.008381 -0.006257 0.003200 -0.020386 -0.017394 0.002884 0.014510 1.820217 2.162182 -0.320158 -0.252805 1.693836 -0.063224 1.604632 -0.000002 24 H 3.996214 2.397361 17.201492 0.128441 1.210618 0.89896538E+01 0.91473730E+02 1.927808 1.795203 -1.157927 2.339892 0.995901 3.657436 10.654211 0.447752 1.344359 -0.695587 0.044243 0.019280 0.008407 0.048988 0.019929 -0.003122 -0.003717 0.009574 0.009389 -0.022100 0.001848 0.020251 1.993221 2.395644 0.436615 0.466362 1.723409 0.230447 1.860611 0.000173 25 H 2.671386 1.161248 0.875270 0.279036 0.772524 0.51365266E+01 0.46619256E+02 1.566601 1.457644 -1.404196 2.273756 0.996475 3.323480 9.940350 0.435056 1.551190 -0.654190 0.006716 -0.003136 0.038683 0.039387 0.012458 0.002758 0.004709 0.013569 -0.000577 -0.014601 -0.001135 0.015736 1.633615 1.334470 0.029895 -0.080058 1.301206 -0.177966 2.265169 0.000001 26 H 1.343053 0.908294 14.593113 0.142153 1.122364 0.81690506E+01 0.80937436E+02 1.819118 1.701615 -1.041728 2.402285 0.997670 3.451555 9.833503 0.465100 1.329175 -0.699468 -0.014156 -0.011037 -0.044824 0.048284 0.004940 -0.002279 0.000664 -0.003928 0.058955 -0.015288 -0.004531 0.019819 1.860986 1.949372 0.189850 0.481914 1.583942 0.117769 2.049643 -0.000055 27 H 5.290575 6.138259 11.227788 0.133797 1.003331 0.71921729E+01 0.69817698E+02 1.748204 1.640198 -1.280250 2.286258 0.994534 3.667320 10.734770 0.449818 1.402697 -0.682287 -0.023945 0.028499 0.028923 0.047139 -0.003720 -0.009317 0.005466 -0.001774 0.016931 -0.009473 -0.004638 0.014112 1.797518 1.741338 -0.355955 -0.156917 2.169126 0.090722 1.482089 -0.000090 28 H 0.398142 4.206597 8.825066 0.292739 0.876525 0.58043687E+01 0.52789848E+02 1.574718 1.459176 -1.020273 2.506618 0.999584 2.644315 7.213727 0.489575 1.375598 -0.693615 0.036506 -0.017848 -0.041728 0.058244 -0.013817 -0.021499 0.000836 -0.020804 0.004668 -0.030166 0.006063 0.024102 1.632433 1.790417 -0.037255 -0.540327 1.292321 0.048913 1.814562 -0.000040 29 H 6.953428 2.574249 10.457283 0.127193 1.179837 0.83946522E+01 0.81502584E+02 1.697554 1.588071 -0.846612 2.481519 0.999336 3.142981 8.113237 0.559976 1.126596 -0.749011 0.006936 -0.047327 0.010109 0.048889 -0.006539 -0.016486 -0.006744 -0.029253 -0.018254 -0.027485 0.007811 0.019673 1.719099 1.406708 -0.215859 -0.035041 2.289026 -0.138390 1.461564 0.000228 30 H 0.476636 9.503927 13.770666 0.123888 1.184235 0.90496170E+01 0.91362567E+02 1.821967 1.737128 -1.293841 2.264809 0.995186 3.621739 10.186857 0.485180 1.250446 -0.715075 -0.033898 -0.014834 0.013436 0.039365 0.004993 -0.008759 -0.001812 0.016350 -0.004429 -0.008958 -0.006161 0.015119 1.841138 2.079447 0.299550 -0.212880 1.735726 0.146707 1.708241 0.000031 31 H 3.238902 12.453706 14.079678 0.130197 1.037014 0.69629460E+01 0.66590859E+02 1.737991 1.571260 -1.251914 2.290570 0.994571 3.612089 10.262868 0.481671 1.329641 -0.696212 0.013834 0.033719 0.014601 0.039263 0.002238 -0.005460 0.008828 0.000918 -0.000248 -0.011570 0.002241 0.009330 1.864792 1.586645 0.318726 0.113724 2.263843 0.641999 1.743887 0.000027 32 H 4.446212 11.508355 12.312059 0.124801 1.215268 0.92185201E+01 0.92631175E+02 1.812868 1.726950 -0.888601 2.463512 0.998898 3.328879 9.060897 0.502436 1.213192 -0.727253 0.033181 0.021495 -0.007226 0.040190 0.010683 -0.008381 0.006257 0.003199 -0.020386 -0.017394 0.002884 0.014510 1.820221 2.162187 0.320159 -0.252805 1.693840 0.063224 1.604636 -0.000002 33 H 2.861028 9.898961 9.209790 0.128441 1.210618 0.89896527E+01 0.91473723E+02 1.927808 1.795203 -1.157928 2.339892 0.995901 3.657437 10.654217 0.447752 1.344360 -0.695587 -0.044243 0.019280 -0.008407 0.048988 -0.019929 -0.003122 0.003717 0.009574 0.009389 -0.022100 0.001848 0.020251 1.993222 2.395645 -0.436616 0.466362 1.723410 -0.230447 1.860611 0.000173 34 H 4.583028 8.662848 7.928491 0.279036 0.772523 0.51365213E+01 0.46619193E+02 1.566600 1.457643 -1.404194 2.273756 0.996475 3.323478 9.940341 0.435056 1.551189 -0.654190 -0.006716 -0.003136 -0.038683 0.039387 -0.012458 0.002758 -0.004709 0.013569 -0.000578 -0.014601 -0.001135 0.015736 1.633614 1.334469 -0.029895 -0.080058 1.301205 0.177966 2.265167 0.000001 35 H 5.514189 8.409894 11.818168 0.142154 1.122362 0.81690255E+01 0.80937126E+02 1.819115 1.701612 -1.041724 2.402287 0.997670 3.451550 9.833485 0.465100 1.329175 -0.699468 0.014156 -0.011037 0.044824 0.048284 -0.004940 -0.002279 -0.000664 -0.003928 0.058955 -0.015288 -0.004531 0.019819 1.860982 1.949368 -0.189849 0.481913 1.583940 -0.117769 2.049639 -0.000056 36 H 1.566667 13.639859 15.183494 0.133797 1.003331 0.71921724E+01 0.69817694E+02 1.748204 1.640198 -1.280251 2.286258 0.994534 3.667320 10.734771 0.449818 1.402697 -0.682287 0.023945 0.028499 -0.028923 0.047139 0.003720 -0.009317 -0.005466 -0.001774 0.016931 -0.009473 -0.004638 0.014112 1.797518 1.741338 0.355955 -0.156917 2.169126 -0.090722 1.482089 -0.000090 37 H 6.856272 11.708197 -0.021305 0.292739 0.876526 0.58043746E+01 0.52789910E+02 1.574718 1.459176 -1.020273 2.506618 0.999584 2.644315 7.213725 0.489575 1.375597 -0.693616 -0.036506 -0.017848 0.041728 0.058244 0.013817 -0.021499 -0.000836 -0.020804 0.004668 -0.030166 0.006063 0.024102 1.632433 1.790417 0.037255 -0.540327 1.292321 -0.048913 1.814563 -0.000040 38 H -0.096186 10.075849 15.953999 0.127193 1.179838 0.83946635E+01 0.81502720E+02 1.697555 1.588071 -0.846613 2.481518 0.999336 3.142983 8.113243 0.559976 1.126595 -0.749011 -0.006936 -0.047327 -0.010109 0.048889 0.006539 -0.016486 0.006744 -0.029253 -0.018254 -0.027485 0.007811 0.019673 1.719100 1.406709 0.215859 -0.035041 2.289028 0.138389 1.461564 0.000228 39 C 3.377121 12.560229 3.187666 0.081801 40.976542 0.41004676E+03 0.94862662E+04 10.470004 6.834698 -0.224636 1.940160 0.999180 26.727696 75.857004 0.619737 0.427205 -1.058975 0.007905 0.009371 -0.005823 0.013573 0.043490 0.008084 0.004594 0.023898 0.067309 -0.056340 0.017329 0.039011 14.260476 12.241417 1.136824 -5.636113 13.948841 -8.665318 16.591171 0.001002 40 C 2.198124 13.155556 3.620811 -0.103016 44.306035 0.51914774E+03 0.12680993E+05 10.916951 7.615227 -0.111663 1.947954 0.998609 29.238544 83.986859 0.598601 0.418896 -1.069134 -0.002834 -0.032739 0.032026 0.045886 0.012477 0.016521 0.008297 -0.008309 0.025632 -0.020982 -0.004977 0.025960 14.282700 12.297744 -1.039186 -3.594075 14.878995 -8.294538 15.671360 0.003265 41 C 1.481009 12.593986 4.670923 -0.159711 41.925575 0.46821453E+03 0.11270876E+05 10.654111 7.313676 -0.076052 1.936575 0.999484 30.812004 91.134428 0.593930 0.428408 -1.051313 0.019471 0.004342 -0.016761 0.026056 0.015018 -0.003258 0.040650 0.042565 0.006914 -0.055176 0.019702 0.035474 14.097684 9.903714 0.213522 -3.294368 15.820701 -9.832869 16.568637 0.001121 42 C 1.942900 11.437089 5.287539 0.092798 40.534730 0.39288782E+03 0.89652227E+04 10.321647 6.621020 -0.081997 1.986453 0.999232 26.138481 72.944283 0.641507 0.418420 -1.067750 -0.010586 -0.005218 -0.003294 0.012253 0.005561 -0.019856 -0.006800 -0.022904 -0.014957 -0.026933 0.004680 0.022253 14.478037 11.353802 1.593717 -5.632797 14.615500 -9.609586 17.464810 0.000834 43 C 3.121897 10.841762 4.854394 -0.123048 37.541932 0.44789100E+03 0.10636847E+05 9.921573 7.167396 -0.056000 1.963712 0.998886 29.426123 85.766222 0.599631 0.430112 -1.052823 0.007837 0.007442 -0.030795 0.032636 0.007396 0.010244 -0.002707 -0.020929 -0.031979 -0.019778 0.001622 0.018155 12.280667 11.157151 -0.103369 -4.074773 12.169377 -6.589148 13.515474 0.000732 44 C 3.839011 11.403332 3.804281 -0.132355 36.627620 0.42437402E+03 0.99177375E+04 9.564786 6.832508 0.187555 2.031504 0.999667 29.310473 84.034263 0.635330 0.412518 -1.066623 -0.016372 -0.012321 0.024942 0.032279 -0.014196 -0.001860 0.000749 0.004118 -0.068255 -0.022847 -0.002947 0.025794 11.992374 9.474964 0.066807 -3.198490 12.957313 -7.465846 13.544844 0.000162 45 C 4.125217 13.146104 2.092302 -0.033923 43.093541 0.44233816E+03 0.10450683E+05 10.821485 7.060266 -0.286128 1.898277 0.998901 28.354040 81.874163 0.613475 0.422590 -1.059661 -0.025845 0.008545 0.031624 0.041726 0.010995 0.005803 -0.022878 0.016454 0.025848 -0.031500 0.008190 0.023310 14.824056 14.601062 6.062203 -6.570144 10.656215 -6.688130 19.214892 0.001755 46 C 3.809248 13.060136 0.772266 -0.062717 29.702913 0.39877538E+03 0.92236829E+04 8.453856 6.708952 0.242550 2.062433 0.999304 28.736283 83.373187 0.625630 0.423265 -1.054269 0.002291 0.061085 -0.029260 0.067769 0.028946 -0.010213 -0.015585 0.030182 -0.031249 -0.031280 -0.011934 0.043214 9.727092 11.025869 3.193315 0.061194 6.470904 -0.906591 11.684504 -0.000996 47 C 5.266048 13.877810 2.204638 -0.051916 30.974844 0.40222739E+03 0.93390272E+04 8.737731 6.794506 0.018759 1.992592 0.999162 28.842058 84.293647 0.612916 0.430403 -1.048135 0.013773 0.037906 -0.019853 0.044952 -0.012309 0.000634 -0.003108 -0.014755 0.046784 -0.022173 0.005642 0.016532 10.136947 12.180258 4.169086 -0.148646 7.530496 -1.041065 10.700087 -0.000185 48 C 1.194804 10.851214 6.382902 -0.014440 42.392986 0.41042210E+03 0.94754064E+04 10.624740 6.739074 0.023341 2.007649 0.999292 27.188572 76.511336 0.639349 0.414955 -1.069150 -0.000810 -0.004503 -0.030268 0.030612 -0.011224 -0.018938 -0.011643 -0.013265 -0.018071 -0.030338 0.014134 0.016204 14.992639 10.794475 3.700038 -7.711703 15.499737 -9.249416 18.683706 0.001304 49 C 1.238945 9.549837 6.775198 -0.021972 31.602359 0.40288670E+03 0.93640311E+04 8.964598 6.872694 -0.045181 1.983564 0.998964 28.361096 83.100836 0.599410 0.439645 -1.041930 -0.031774 -0.023707 0.004077 0.039853 0.002739 0.014082 0.019498 0.053950 0.064821 -0.043643 0.006484 0.037159 10.823325 8.343193 -0.169775 -3.026052 14.197815 -3.914601 9.928966 -0.001784 50 C 0.325800 11.506854 7.198307 -0.081460 29.076555 0.37893229E+03 0.85781972E+04 8.080350 6.403153 0.431217 2.112657 0.999813 28.089493 78.353163 0.666829 0.405749 -1.074830 -0.028908 -0.036733 0.026085 0.053529 -0.000181 -0.029862 -0.036593 -0.080418 -0.006982 -0.059467 -0.004900 0.064367 8.991177 7.017545 -0.210729 -3.066347 10.914155 -2.629156 9.041830 -0.001837 51 C 3.877293 5.058629 5.616095 0.081800 40.976521 0.41004657E+03 0.94862603E+04 10.470000 6.834696 -0.224634 1.940161 0.999180 26.727688 75.856966 0.619737 0.427205 -1.058975 -0.007905 0.009372 0.005823 0.013573 -0.043491 0.008084 -0.004594 0.023898 0.067310 -0.056340 0.017329 0.039011 14.260469 12.241410 -1.136821 -5.636108 13.948836 8.665313 16.591161 0.001000 52 C 5.056290 5.653956 5.182950 -0.103016 44.306007 0.51914758E+03 0.12680987E+05 10.916946 7.615226 -0.111660 1.947955 0.998609 29.238532 83.986806 0.598602 0.418896 -1.069134 0.002834 -0.032739 -0.032026 0.045886 -0.012476 0.016521 -0.008297 -0.008309 0.025632 -0.020982 -0.004978 0.025960 14.282691 12.297738 1.039190 -3.594070 14.878987 8.294529 15.671347 0.003268 53 C 5.773405 5.092386 4.132837 -0.159711 41.925554 0.46821446E+03 0.11270874E+05 10.654107 7.313675 -0.076053 1.936574 0.999484 30.812007 91.134438 0.593930 0.428408 -1.051314 -0.019471 0.004342 0.016761 0.026056 -0.015018 -0.003258 -0.040650 0.042565 0.006914 -0.055176 0.019702 0.035474 14.097675 9.903710 -0.213514 -3.294359 15.820696 9.832859 16.568621 0.001119 54 C 5.311514 3.935489 3.516222 0.092798 40.534718 0.39288789E+03 0.89652246E+04 10.321645 6.621021 -0.081998 1.986453 0.999232 26.138482 72.944288 0.641506 0.418420 -1.067750 0.010586 -0.005218 0.003294 0.012253 -0.005561 -0.019856 0.006800 -0.022904 -0.014957 -0.026933 0.004680 0.022253 14.478031 11.353800 -1.593708 -5.632790 14.615495 9.609577 17.464798 0.000836 55 C 4.132517 3.340162 3.949367 -0.123048 37.541960 0.44789132E+03 0.10636857E+05 9.921579 7.167399 -0.056002 1.963711 0.998886 29.426136 85.766283 0.599630 0.430112 -1.052823 -0.007837 0.007442 0.030795 0.032636 -0.007396 0.010245 0.002707 -0.020929 -0.031979 -0.019778 0.001622 0.018156 12.280675 11.157157 0.103371 -4.074775 12.169386 6.589153 13.515482 0.000730 56 C 3.415403 3.901732 4.999480 -0.132355 36.627622 0.42437400E+03 0.99177371E+04 9.564787 6.832508 0.187554 2.031504 0.999667 29.310474 84.034272 0.635330 0.412518 -1.066623 0.016372 -0.012321 -0.024942 0.032279 0.014196 -0.001859 -0.000749 0.004119 -0.068255 -0.022847 -0.002947 0.025794 11.992375 9.474965 -0.066807 -3.198490 12.957314 7.465847 13.544846 0.000166 57 C 3.129197 5.644504 6.711459 -0.033923 43.093527 0.44233805E+03 0.10450680E+05 10.821482 7.060265 -0.286127 1.898278 0.998901 28.354034 81.874138 0.613475 0.422590 -1.059661 0.025845 0.008546 -0.031624 0.041727 -0.010995 0.005803 0.022879 0.016454 0.025848 -0.031500 0.008190 0.023310 14.824052 14.601059 -6.062202 -6.570141 10.656213 6.688127 19.214886 0.001757 58 C 3.445166 5.558536 8.031495 -0.062717 29.702889 0.39877493E+03 0.92236702E+04 8.453852 6.708948 0.242551 2.062433 0.999304 28.736277 83.373166 0.625630 0.423265 -1.054269 -0.002290 0.061085 0.029260 0.067770 -0.028946 -0.010213 0.015585 0.030182 -0.031249 -0.031280 -0.011934 0.043214 9.727087 11.025870 -3.193318 0.061195 6.470903 0.906589 11.684488 -0.000996 59 C 1.988366 6.376210 6.599123 -0.051917 30.974833 0.40222715E+03 0.93390204E+04 8.737729 6.794504 0.018758 1.992591 0.999162 28.842061 84.293660 0.612916 0.430403 -1.048135 -0.013773 0.037906 0.019853 0.044952 0.012309 0.000634 0.003109 -0.014755 0.046783 -0.022173 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28.624519 0.38432068E+03 0.87163276E+04 8.051555 6.428560 -0.165693 1.997894 0.997788 26.116844 72.520228 0.669732 0.403241 -1.078303 0.002047 -0.032397 0.092259 0.097803 -0.062724 0.027613 -0.005940 0.069467 0.089799 -0.087371 0.013933 0.073438 9.344548 9.330659 -2.413896 -1.457416 6.071670 1.808125 12.631314 -0.000435 104 N 5.456547 8.260612 9.757736 -0.160054 37.660730 0.53992974E+03 0.13180787E+05 9.521712 7.576943 -0.019179 2.016077 0.998383 27.963893 77.617641 0.629245 0.398733 -1.093725 -0.156878 0.075004 0.030539 0.176547 -0.012617 0.069565 -0.026455 0.029407 0.219679 -0.059130 -0.055957 0.115086 11.455702 13.947353 -4.193925 -2.034943 8.244139 1.424141 12.175613 0.037565 105 N 0.198605 13.103795 16.636818 -0.141020 36.433961 0.53208808E+03 0.12898423E+05 9.243895 7.476689 0.066176 2.042519 0.999150 27.486561 75.193478 0.641338 0.393973 -1.100714 0.025168 -0.166258 -0.079083 0.185820 0.069251 -0.018964 -0.054473 -0.025647 0.001823 -0.077732 -0.022418 0.100149 11.011185 9.129009 -0.983743 -3.427381 13.064235 4.028076 10.840311 0.038160 106 N -0.365672 11.894387 16.898290 -0.092251 25.998769 0.33489214E+03 0.72693033E+04 7.264910 5.801303 0.298548 2.160106 0.999644 24.795397 65.309366 0.748757 0.376858 -1.107114 0.058206 0.044368 -0.053194 0.090477 0.043895 -0.064492 0.008450 -0.090384 -0.005913 -0.102190 0.031846 0.070344 8.212172 7.750247 -0.164824 -3.943427 7.813368 1.736833 9.072901 0.001431 107 O 1.300883 14.336908 1.376204 -0.633855 49.321936 0.83493107E+03 0.22502880E+05 11.051555 9.226912 -0.375962 1.884720 0.997896 31.082545 87.736108 0.594327 0.382378 -1.116349 -0.015619 0.011076 -0.039275 0.043694 -0.011401 0.015187 0.005285 0.006363 0.128408 -0.035617 -0.010850 0.046467 12.997957 12.442876 -1.095386 5.089599 8.023705 -1.045984 18.527289 0.024099 108 O 0.348270 0.103072 3.535766 -0.613316 31.031399 0.54734369E+03 0.13183940E+05 7.810564 7.256496 0.422949 2.168263 0.997302 28.411044 74.147450 0.704849 0.360766 -1.140439 -0.063418 0.043721 0.001859 0.077051 -0.047822 -0.045294 0.011816 0.103478 -0.131854 -0.060578 -0.046207 0.106785 8.179191 10.774578 -2.088773 -0.689901 7.249487 0.193668 6.513507 -0.001456 109 O 2.676342 0.705300 2.922144 -0.612752 34.525705 0.59806874E+03 0.14678247E+05 8.429368 7.584753 0.629756 2.246494 0.997386 28.082444 73.158195 0.691863 0.360714 -1.144385 0.024436 0.055426 0.009359 0.061292 0.073537 0.002309 0.012012 -0.016198 -0.125466 -0.056015 -0.039680 0.095694 9.216223 9.880081 3.870209 0.817930 10.944335 1.001440 6.824253 0.002782 110 O 5.953531 6.835308 7.427557 -0.633856 49.321998 0.83493241E+03 0.22502926E+05 11.051568 9.226922 -0.375967 1.884719 0.997896 31.082556 87.736172 0.594326 0.382379 -1.116349 0.015619 0.011076 0.039275 0.043694 0.011401 0.015186 -0.005285 0.006363 0.128407 -0.035617 -0.010850 0.046466 12.997973 12.442894 1.095388 5.089607 8.023715 1.045986 18.527310 0.024099 111 O 6.906144 7.604672 5.267994 -0.613314 31.031407 0.54734384E+03 0.13183944E+05 7.810560 7.256493 0.422956 2.168265 0.997302 28.411072 74.147503 0.704850 0.360765 -1.140439 0.063418 0.043720 -0.001858 0.077050 0.047823 -0.045294 -0.011815 0.103480 -0.131856 -0.060578 -0.046207 0.106785 8.179186 10.774572 2.088772 -0.689900 7.249483 -0.193668 6.513503 -0.001456 112 O 4.578072 8.206900 5.881616 -0.612754 34.525691 0.59806847E+03 0.14678240E+05 8.429370 7.584755 0.629747 2.246492 0.997386 28.082423 73.158158 0.691862 0.360714 -1.144385 -0.024436 0.055426 -0.009360 0.061293 -0.073537 0.002310 -0.012012 -0.016198 -0.125463 -0.056014 -0.039679 0.095694 9.216225 9.880084 -3.870211 0.817930 10.944339 -1.001441 6.824253 0.002783 113 O 5.754945 0.666292 16.231317 -0.633856 49.321954 0.83493140E+03 0.22502892E+05 11.051561 9.226916 -0.375966 1.884719 0.997896 31.082547 87.736139 0.594326 0.382379 -1.116349 0.015619 -0.011076 0.039275 0.043694 -0.011401 0.015186 0.005285 0.006363 0.128407 -0.035617 -0.010850 0.046466 12.997965 12.442884 -1.095386 5.089603 8.023709 -1.045984 18.527301 0.024099 114 O 6.707558 14.900128 14.071755 -0.613313 31.031460 0.54734503E+03 0.13183979E+05 7.810568 7.256500 0.422957 2.168264 0.997302 28.411100 74.147597 0.704849 0.360765 -1.140439 0.063418 -0.043721 -0.001858 0.077050 -0.047823 -0.045293 0.011815 0.103479 -0.131857 -0.060579 -0.046207 0.106785 8.179195 10.774585 -2.088775 -0.689901 7.249491 0.193668 6.513510 -0.001456 115 O 4.379486 14.297900 14.685377 -0.612753 34.525725 0.59806916E+03 0.14678261E+05 8.429374 7.584758 0.629751 2.246493 0.997386 28.082443 73.158214 0.691862 0.360714 -1.144385 -0.024436 -0.055426 -0.009359 0.061293 0.073537 0.002309 0.012012 -0.016198 -0.125465 -0.056014 -0.039679 0.095694 9.216230 9.880090 3.870213 0.817931 10.944343 1.001441 6.824258 0.002782 116 O 1.102297 8.167892 10.179964 -0.633855 49.321986 0.83493211E+03 0.22502916E+05 11.051565 9.226920 -0.375966 1.884719 0.997896 31.082553 87.736157 0.594326 0.382379 -1.116349 -0.015619 -0.011076 -0.039275 0.043694 0.011401 0.015186 -0.005285 0.006363 0.128408 -0.035617 -0.010850 0.046467 12.997970 12.442893 1.095389 5.089607 8.023713 1.045986 18.527304 0.024099 117 O 0.149684 7.398528 12.339527 -0.613315 31.031416 0.54734405E+03 0.13183951E+05 7.810565 7.256497 0.422950 2.168263 0.997302 28.411061 74.147493 0.704849 0.360765 -1.140439 -0.063418 -0.043721 0.001859 0.077051 0.047822 -0.045294 -0.011815 0.103479 -0.131854 -0.060578 -0.046207 0.106785 8.179192 10.774580 2.088774 -0.689900 7.249488 -0.193668 6.513507 -0.001456 118 O 2.477756 6.796300 11.725905 -0.612753 34.525689 0.59806842E+03 0.14678238E+05 8.429368 7.584753 0.629752 2.246494 0.997386 28.082429 73.158163 0.691862 0.360714 -1.144385 0.024437 -0.055426 0.009359 0.061293 -0.073537 0.002310 -0.012012 -0.016198 -0.125464 -0.056014 -0.039679 0.095694 9.216223 9.880082 -3.870210 0.817930 10.944336 -1.001440 6.824252 0.002782 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 4.000000 The total net atomic charge of the unit cell is -0.000002 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= 93048 The rms potential error without charges in kcal/mol is= 5.08086 The rms potential error with partial charges in kcal/mol is= 1.17221 The RRMSE value at monopole order= 0.23071 The rms potential error with partial charges and cloud penetration in kcal/mol is= 1.17293 The RRMSE value at monopole order with cloud penetration is= 0.23085 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.40860 The RRMSE value at dipole order= 0.08042 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.40354 The RRMSE value at dipole order with cloud penetration= 0.07942 ****************************************************** 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.