54 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 6.355900 0.000000 0.000000 }, { 0.000000 12.496600 0.000000 }, { 0.000000 0.000000 10.378500 }] Ni 0.000000 6.248300 0.497130 0.680561 Ni 3.177950 0.000000 5.686380 0.680549 H -0.018432 3.122900 7.012752 0.133010 H 5.563319 4.734962 8.399320 0.090577 H 2.605283 4.886171 10.331797 0.106798 H 3.486847 3.235370 8.965986 0.130815 H 0.018432 9.373700 7.012752 0.133010 H 0.792581 7.761638 8.399320 0.090577 H 3.750617 7.610429 10.331797 0.106799 H 2.869053 9.261230 8.965986 0.130815 H 3.196382 9.371200 1.823502 0.133009 H 3.970531 10.983262 3.210070 0.090576 H 0.572667 11.134471 5.142547 0.106798 H 6.047003 9.483670 3.776736 0.130815 H 3.159518 3.125400 1.823502 0.133009 H 2.385369 1.513338 3.210070 0.090576 H 5.783233 1.362129 5.142547 0.106798 H 0.308897 3.012930 3.776736 0.130815 C 2.360581 1.893235 6.999260 0.534847 C 1.805711 2.970442 7.863789 0.035994 C 0.526269 3.457809 7.688393 -0.142938 C 0.077542 4.426296 8.512446 0.086865 C 2.084735 4.516271 9.656156 0.080036 C 2.611004 3.525291 8.849747 -0.150927 C 3.995319 10.603365 6.999260 0.534847 C 4.550189 9.526158 7.863789 0.035995 C 5.829631 9.038791 7.688393 -0.142939 C 6.278358 8.070304 8.512446 0.086867 C 4.271165 7.980329 9.656156 0.080037 C 3.744896 8.971309 8.849747 -0.150926 C 0.817369 8.141535 1.810010 0.534849 C 1.372239 9.218742 2.674539 0.035994 C 2.651681 9.706109 2.499143 -0.142939 C 3.100408 10.674596 3.323196 0.086864 C 1.093215 10.764571 4.466906 0.080034 C 0.566946 9.773591 3.660497 -0.150927 C 5.538531 4.355065 1.810010 0.534848 C 4.983661 3.277858 2.674539 0.035995 C 3.704219 2.790491 2.499143 -0.142940 C 3.255492 1.822004 3.323196 0.086866 C 5.262685 1.732029 4.466906 0.080035 C 5.788954 2.723009 3.660497 -0.150927 N 0.809742 4.957401 9.468306 -0.220287 N 5.546158 7.539199 9.468306 -0.220287 N 2.368208 11.205701 4.279056 -0.220282 N 3.987692 1.290899 4.279056 -0.220282 O 1.629653 1.318391 6.116050 -0.515590 O 3.544050 1.450855 7.193338 -0.509477 O 4.726247 11.178209 6.116050 -0.515590 O 2.811850 11.045745 7.193338 -0.509477 O 1.548297 7.566691 0.926800 -0.515594 O 5.989800 7.699155 2.004088 -0.509480 O 4.807603 4.929909 0.926800 -0.515594 O 0.366100 4.797445 2.004088 -0.509480 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 6.248300 0.497130 0.680561 117.268262 0.22998393E+04 0.75913646E+05 18.622569 14.936963 0.802294 2.109172 0.993992 47.996750 127.087956 0.510065 0.363796 -1.189011 -0.000000 -0.000000 0.128276 0.128276 0.042822 -0.000000 -0.000000 0.051766 -0.121089 -0.040363 -0.029855 0.070218 22.971168 13.718755 1.907721 -0.000000 34.631413 -0.000002 20.563337 1.758892 2 Ni 3.177950 0.000000 5.686380 0.680549 117.268669 0.22998496E+04 0.75914110E+05 18.622666 14.937042 0.802241 2.109155 0.993992 47.996866 127.088591 0.510061 0.363799 -1.189008 0.000000 -0.000000 0.128273 0.128273 -0.042820 -0.000000 -0.000000 0.051775 -0.121090 -0.040363 -0.029855 0.070219 22.971287 13.718823 -1.907733 -0.000001 34.631596 -0.000001 20.563442 1.758904 3 H -0.018432 3.122900 7.012752 0.133010 1.010901 0.70283258E+01 0.66998448E+02 1.676036 1.557993 -1.112530 2.365811 0.996503 3.441133 9.584981 0.496115 1.295122 -0.704727 -0.022026 -0.013560 -0.024481 0.035614 -0.003623 0.008301 0.005644 0.008175 -0.000963 -0.012114 0.001517 0.010597 1.731609 1.719272 0.170976 0.405461 1.516602 0.397578 1.958952 0.000602 4 H 5.563319 4.734962 8.399320 0.090577 1.264839 0.92584366E+01 0.93823410E+02 1.901413 1.755225 -1.006033 2.394508 0.997062 3.590902 10.055321 0.484366 1.247840 -0.716835 -0.043165 0.010279 -0.008290 0.045140 -0.006962 0.009820 0.005903 0.019494 -0.005345 -0.016771 0.000251 0.016520 1.969179 2.642152 -0.395497 0.064527 1.730315 0.063680 1.535070 0.000515 5 H 2.605283 4.886171 10.331797 0.106798 1.039270 0.71640169E+01 0.69389563E+02 1.776251 1.622536 -1.256149 2.283960 0.994599 3.767375 10.970553 0.458887 1.378044 -0.686174 0.026540 0.019312 0.034190 0.047395 0.001103 0.002793 0.010508 -0.001030 0.004153 -0.010073 -0.001674 0.011747 1.862209 1.916215 0.196807 0.476339 1.654413 0.328178 2.015999 0.000374 6 H 3.486847 3.235370 8.965986 0.130815 1.131172 0.82816410E+01 0.81948311E+02 1.782706 1.674941 -1.239401 2.302709 0.995166 3.519034 9.866763 0.487269 1.270323 -0.710764 0.035230 -0.012739 0.006296 0.037987 -0.004100 0.005688 0.000491 0.015478 -0.012300 -0.008099 -0.004478 0.012577 1.824461 2.391003 -0.238987 0.121490 1.540012 0.091505 1.542367 0.000734 7 H 0.018432 9.373700 7.012752 0.133010 1.010901 0.70283246E+01 0.66998438E+02 1.676036 1.557994 -1.112531 2.365811 0.996503 3.441133 9.584983 0.496115 1.295122 -0.704727 0.022026 0.013560 -0.024481 0.035614 -0.003623 -0.008301 -0.005644 0.008175 -0.000963 -0.012114 0.001517 0.010597 1.731609 1.719272 0.170976 -0.405461 1.516602 -0.397578 1.958952 0.000602 8 H 0.792581 7.761638 8.399320 0.090577 1.264840 0.92584410E+01 0.93823467E+02 1.901413 1.755225 -1.006034 2.394508 0.997062 3.590902 10.055322 0.484366 1.247840 -0.716835 0.043165 -0.010279 -0.008290 0.045140 -0.006962 -0.009820 -0.005903 0.019494 -0.005345 -0.016771 0.000251 0.016520 1.969180 2.642153 -0.395497 -0.064527 1.730315 -0.063680 1.535070 0.000515 9 H 3.750617 7.610429 10.331797 0.106799 1.039270 0.71640154E+01 0.69389542E+02 1.776250 1.622535 -1.256148 2.283960 0.994599 3.767374 10.970548 0.458887 1.378044 -0.686174 -0.026540 -0.019312 0.034190 0.047395 0.001103 -0.002793 -0.010508 -0.001030 0.004153 -0.010073 -0.001674 0.011747 1.862208 1.916214 0.196807 -0.476339 1.654412 -0.328177 2.015998 0.000374 10 H 2.869053 9.261230 8.965986 0.130815 1.131173 0.82816521E+01 0.81948445E+02 1.782707 1.674942 -1.239402 2.302709 0.995166 3.519036 9.866769 0.487269 1.270322 -0.710764 -0.035230 0.012739 0.006296 0.037987 -0.004100 -0.005688 -0.000491 0.015478 -0.012300 -0.008099 -0.004478 0.012577 1.824462 2.391004 -0.238987 -0.121490 1.540013 -0.091505 1.542368 0.000734 11 H 3.196382 9.371200 1.823502 0.133009 1.010901 0.70283261E+01 0.66998447E+02 1.676036 1.557993 -1.112528 2.365812 0.996503 3.441133 9.584979 0.496115 1.295121 -0.704727 0.022026 -0.013560 -0.024481 0.035614 0.003623 -0.008301 0.005644 0.008174 -0.000963 -0.012114 0.001517 0.010597 1.731608 1.719272 -0.170976 -0.405460 1.516602 0.397578 1.958952 0.000601 12 H 3.970531 10.983262 3.210070 0.090576 1.264835 0.92583965E+01 0.93822910E+02 1.901410 1.755222 -1.006030 2.394511 0.997062 3.590894 10.055296 0.484366 1.247842 -0.716835 0.043165 0.010279 -0.008290 0.045140 0.006962 -0.009820 0.005903 0.019494 -0.005345 -0.016771 0.000251 0.016520 1.969175 2.642147 0.395496 -0.064527 1.730312 0.063680 1.535067 0.000515 13 H 0.572667 11.134471 5.142547 0.106798 1.039269 0.71640121E+01 0.69389496E+02 1.776250 1.622534 -1.256146 2.283961 0.994599 3.767372 10.970538 0.458887 1.378043 -0.686174 -0.026540 0.019311 0.034190 0.047394 -0.001103 -0.002793 0.010507 -0.001030 0.004153 -0.010073 -0.001673 0.011747 1.862207 1.916213 -0.196807 -0.476338 1.654411 0.328177 2.015997 0.000374 14 H 6.047003 9.483670 3.776736 0.130815 1.131169 0.82816198E+01 0.81948035E+02 1.782703 1.674938 -1.239398 2.302711 0.995167 3.519029 9.866740 0.487270 1.270321 -0.710764 -0.035230 -0.012739 0.006296 0.037987 0.004101 -0.005688 0.000491 0.015478 -0.012301 -0.008099 -0.004478 0.012577 1.824457 2.390998 0.238986 -0.121490 1.540010 0.091505 1.542364 0.000734 15 H 3.159518 3.125400 1.823502 0.133009 1.010901 0.70283309E+01 0.66998511E+02 1.676037 1.557994 -1.112530 2.365811 0.996503 3.441135 9.584989 0.496115 1.295122 -0.704727 -0.022026 0.013560 -0.024481 0.035614 0.003623 0.008301 -0.005644 0.008174 -0.000963 -0.012114 0.001517 0.010597 1.731610 1.719273 -0.170976 0.405461 1.516603 -0.397578 1.958953 0.000601 16 H 2.385369 1.513338 3.210070 0.090576 1.264837 0.92584177E+01 0.93823183E+02 1.901412 1.755224 -1.006032 2.394510 0.997062 3.590897 10.055309 0.484365 1.247842 -0.716835 -0.043165 -0.010279 -0.008290 0.045140 0.006962 0.009820 -0.005903 0.019494 -0.005345 -0.016771 0.000251 0.016520 1.969179 2.642152 0.395497 0.064527 1.730315 -0.063680 1.535069 0.000515 17 H 5.783233 1.362129 5.142547 0.106798 1.039270 0.71640157E+01 0.69389540E+02 1.776250 1.622535 -1.256146 2.283961 0.994599 3.767373 10.970542 0.458887 1.378043 -0.686174 0.026540 -0.019312 0.034190 0.047394 -0.001103 0.002793 -0.010507 -0.001030 0.004153 -0.010073 -0.001673 0.011747 1.862208 1.916214 -0.196807 0.476339 1.654412 -0.328177 2.015998 0.000374 18 H 0.308897 3.012930 3.776736 0.130815 1.131171 0.82816375E+01 0.81948263E+02 1.782706 1.674941 -1.239400 2.302709 0.995166 3.519033 9.866758 0.487269 1.270322 -0.710764 0.035230 0.012739 0.006296 0.037987 0.004101 0.005688 -0.000491 0.015478 -0.012300 -0.008099 -0.004478 0.012577 1.824460 2.391002 0.238987 0.121490 1.540012 -0.091505 1.542367 0.000734 19 C 2.360581 1.893235 6.999260 0.534847 25.570957 0.27328145E+03 0.57539631E+04 7.930369 5.778063 -0.011996 2.042208 0.999511 22.757298 63.094917 0.634985 0.458127 -1.033112 0.014297 -0.050212 -0.024112 0.057507 0.038379 -0.022885 -0.071546 -0.033773 0.041164 -0.064420 -0.034344 0.098764 9.672507 8.502715 -2.792064 -0.800739 10.898370 5.573851 9.616434 -0.007326 20 C 1.805711 2.970442 7.863789 0.035994 35.295946 0.39906979E+03 0.90958748E+04 9.280956 6.598320 0.037171 2.027884 0.999188 26.021871 71.390598 0.656843 0.409119 -1.079202 -0.020618 0.019357 0.033047 0.043496 0.013133 0.002242 -0.021691 -0.003225 -0.010636 -0.026248 0.001154 0.025094 11.408405 10.873790 -3.311447 -0.365022 12.054998 6.470867 11.296427 -0.004326 21 C 0.526269 3.457809 7.688393 -0.142938 32.722413 0.40924477E+03 0.94843832E+04 8.920435 6.782960 0.140118 2.030064 0.999626 28.675323 82.056789 0.626893 0.421586 -1.060099 0.007542 -0.010148 0.013319 0.018365 0.018618 0.005722 -0.019263 -0.010338 0.020492 -0.030421 0.004345 0.026076 10.223140 10.866526 -2.908368 0.005009 9.952349 4.758775 9.850546 0.002880 22 C 0.077542 4.426296 8.512446 0.086865 26.270025 0.31322263E+03 0.68172624E+04 7.760270 5.953893 0.197318 2.080335 0.999832 25.882947 72.735352 0.663085 0.424405 -1.054046 0.035160 -0.002941 0.030103 0.046379 0.014404 0.006586 -0.044932 0.020964 -0.012069 -0.054591 0.014779 0.039812 8.820858 9.167441 -1.854411 0.394497 8.602030 4.037200 8.693103 -0.004524 23 C 2.084735 4.516271 9.656156 0.080036 28.715295 0.35603977E+03 0.80003368E+04 8.327920 6.417777 0.064357 2.035749 0.999418 26.524273 75.702592 0.628339 0.433812 -1.048426 -0.048871 0.000982 -0.014129 0.050882 0.027215 0.002753 -0.027107 -0.003817 0.003905 -0.039594 0.002129 0.037465 9.488640 10.863833 -2.151364 0.829467 8.670787 3.584931 8.931301 -0.004022 24 C 2.611004 3.525291 8.849747 -0.150927 33.388440 0.43261202E+03 0.10174740E+05 9.056190 6.978992 0.038380 1.988942 0.999538 29.397651 84.981923 0.616827 0.422200 -1.058812 -0.011692 -0.010644 -0.004928 0.016562 0.003015 -0.005986 -0.025548 0.008295 -0.027406 -0.030534 0.006428 0.024106 10.334838 10.391754 -1.497521 0.931101 9.842112 5.154854 10.770649 0.003213 25 C 3.995319 10.603365 6.999260 0.534847 25.570955 0.27328142E+03 0.57539623E+04 7.930368 5.778063 -0.011996 2.042208 0.999511 22.757296 63.094911 0.634985 0.458127 -1.033112 -0.014297 0.050212 -0.024112 0.057507 0.038380 0.022885 0.071546 -0.033773 0.041164 -0.064420 -0.034344 0.098765 9.672506 8.502715 -2.792064 0.800739 10.898370 -5.573851 9.616433 -0.007326 26 C 4.550189 9.526158 7.863789 0.035995 35.295950 0.39906984E+03 0.90958765E+04 9.280957 6.598321 0.037170 2.027884 0.999188 26.021873 71.390609 0.656842 0.409119 -1.079202 0.020618 -0.019357 0.033047 0.043496 0.013133 -0.002242 0.021691 -0.003225 -0.010637 -0.026248 0.001154 0.025094 11.408406 10.873792 -3.311447 0.365021 12.055000 -6.470868 11.296427 -0.004326 27 C 5.829631 9.038791 7.688393 -0.142939 32.722440 0.40924520E+03 0.94843961E+04 8.920442 6.782965 0.140116 2.030063 0.999626 28.675337 82.056851 0.626893 0.421587 -1.060099 -0.007542 0.010148 0.013319 0.018364 0.018618 -0.005722 0.019263 -0.010338 0.020492 -0.030421 0.004345 0.026076 10.223148 10.866534 -2.908371 -0.005008 9.952357 -4.758779 9.850552 0.002880 28 C 6.278358 8.070304 8.512446 0.086867 26.269985 0.31322205E+03 0.68172462E+04 7.760260 5.953886 0.197321 2.080336 0.999832 25.882922 72.735245 0.663086 0.424404 -1.054046 -0.035160 0.002941 0.030103 0.046379 0.014404 -0.006586 0.044932 0.020964 -0.012069 -0.054591 0.014779 0.039812 8.820846 9.167430 -1.854409 -0.394497 8.602018 -4.037193 8.693090 -0.004524 29 C 4.271165 7.980329 9.656156 0.080037 28.715276 0.35603949E+03 0.80003286E+04 8.327916 6.417774 0.064358 2.035749 0.999418 26.524261 75.702543 0.628340 0.433812 -1.048426 0.048871 -0.000982 -0.014129 0.050882 0.027215 -0.002753 0.027107 -0.003817 0.003906 -0.039594 0.002129 0.037465 9.488636 10.863827 -2.151363 -0.829466 8.670783 -3.584929 8.931296 -0.004022 30 C 3.744896 8.971309 8.849747 -0.150926 33.388433 0.43261189E+03 0.10174736E+05 9.056188 6.978991 0.038380 1.988943 0.999538 29.397648 84.981909 0.616827 0.422200 -1.058812 0.011692 0.010644 -0.004928 0.016562 0.003015 0.005986 0.025547 0.008295 -0.027406 -0.030534 0.006428 0.024106 10.334837 10.391754 -1.497521 -0.931101 9.842110 -5.154853 10.770646 0.003213 31 C 0.817369 8.141535 1.810010 0.534849 25.570911 0.27328093E+03 0.57539497E+04 7.930360 5.778058 -0.011992 2.042210 0.999511 22.757278 63.094850 0.634985 0.458127 -1.033112 -0.014296 -0.050213 -0.024111 0.057507 -0.038380 0.022886 -0.071547 -0.033773 0.041164 -0.064421 -0.034344 0.098765 9.672494 8.502707 2.792059 0.800737 10.898354 5.573841 9.616422 -0.007323 32 C 1.372239 9.218742 2.674539 0.035994 35.295923 0.39906951E+03 0.90958677E+04 9.280957 6.598321 0.037169 2.027884 0.999188 26.021856 71.390574 0.656842 0.409119 -1.079201 0.020618 0.019356 0.033048 0.043496 -0.013134 -0.002241 -0.021692 -0.003226 -0.010638 -0.026249 0.001153 0.025096 11.408405 10.873789 3.311445 0.365020 12.054997 6.470867 11.296428 -0.004328 33 C 2.651681 9.706109 2.499143 -0.142939 32.722419 0.40924495E+03 0.94843890E+04 8.920439 6.782963 0.140113 2.030062 0.999626 28.675326 82.056819 0.626893 0.421587 -1.060099 -0.007541 -0.010149 0.013320 0.018365 -0.018618 -0.005722 -0.019263 -0.010338 0.020489 -0.030421 0.004345 0.026076 10.223144 10.866530 2.908369 -0.005009 9.952352 4.758776 9.850549 0.002880 34 C 3.100408 10.674596 3.323196 0.086864 26.270000 0.31322229E+03 0.68172529E+04 7.760268 5.953892 0.197320 2.080336 0.999832 25.882915 72.735247 0.663084 0.424405 -1.054046 -0.035159 -0.002941 0.030103 0.046379 -0.014404 -0.006585 -0.044932 0.020963 -0.012070 -0.054591 0.014779 0.039812 8.820856 9.167436 1.854409 -0.394498 8.602029 4.037200 8.693103 -0.004525 35 C 1.093215 10.764571 4.466906 0.080034 28.715299 0.35603990E+03 0.80003405E+04 8.327924 6.417782 0.064361 2.035750 0.999418 26.524266 75.702580 0.628339 0.433813 -1.048425 0.048870 0.000982 -0.014130 0.050881 -0.027215 -0.002752 -0.027107 -0.003817 0.003904 -0.039594 0.002129 0.037466 9.488645 10.863836 2.151365 -0.829467 8.670792 3.584934 8.931307 -0.004023 36 C 0.566946 9.773591 3.660497 -0.150927 33.388384 0.43261122E+03 0.10174716E+05 9.056181 6.978987 0.038379 1.988943 0.999538 29.397616 84.981794 0.616827 0.422200 -1.058811 0.011692 -0.010644 -0.004928 0.016561 -0.003015 0.005986 -0.025547 0.008294 -0.027407 -0.030534 0.006428 0.024107 10.334827 10.391740 1.497516 -0.931102 9.842101 5.154849 10.770641 0.003214 37 C 5.538531 4.355065 1.810010 0.534848 25.570925 0.27328107E+03 0.57539536E+04 7.930364 5.778061 -0.011994 2.042209 0.999511 22.757285 63.094884 0.634985 0.458127 -1.033112 0.014296 0.050213 -0.024111 0.057507 -0.038380 -0.022886 0.071547 -0.033773 0.041164 -0.064421 -0.034344 0.098766 9.672500 8.502711 2.792062 -0.800738 10.898361 -5.573846 9.616428 -0.007324 38 C 4.983661 3.277858 2.674539 0.035995 35.295933 0.39906959E+03 0.90958704E+04 9.280960 6.598323 0.037167 2.027883 0.999188 26.021859 71.390597 0.656842 0.409119 -1.079201 -0.020618 -0.019356 0.033047 0.043496 -0.013134 0.002241 0.021692 -0.003226 -0.010638 -0.026249 0.001153 0.025096 11.408409 10.873795 3.311446 -0.365020 12.055000 -6.470870 11.296432 -0.004328 39 C 3.704219 2.790491 2.499143 -0.142940 32.722456 0.40924549E+03 0.94844052E+04 8.920448 6.782970 0.140111 2.030061 0.999626 28.675344 82.056904 0.626892 0.421587 -1.060099 0.007541 0.010149 0.013319 0.018365 -0.018618 0.005722 0.019263 -0.010338 0.020488 -0.030421 0.004345 0.026076 10.223155 10.866544 2.908374 0.005008 9.952362 -4.758781 9.850558 0.002880 40 C 3.255492 1.822004 3.323196 0.086866 26.269955 0.31322160E+03 0.68172340E+04 7.760257 5.953884 0.197324 2.080338 0.999832 25.882888 72.735136 0.663085 0.424405 -1.054046 0.035159 0.002941 0.030103 0.046379 -0.014404 0.006585 0.044932 0.020963 -0.012070 -0.054590 0.014779 0.039812 8.820843 9.167426 1.854408 0.394498 8.602015 -4.037192 8.693088 -0.004524 41 C 5.262685 1.732029 4.466906 0.080035 28.715288 0.35603970E+03 0.80003347E+04 8.327922 6.417779 0.064361 2.035750 0.999418 26.524260 75.702557 0.628339 0.433813 -1.048425 -0.048870 -0.000982 -0.014130 0.050881 -0.027215 0.002752 0.027107 -0.003817 0.003904 -0.039594 0.002129 0.037466 9.488642 10.863833 2.151364 0.829466 8.670790 -3.584933 8.931305 -0.004023 42 C 5.788954 2.723009 3.660497 -0.150927 33.388413 0.43261161E+03 0.10174728E+05 9.056186 6.978990 0.038377 1.988942 0.999538 29.397633 84.981867 0.616827 0.422200 -1.058811 -0.011692 0.010644 -0.004928 0.016561 -0.003015 -0.005986 0.025547 0.008294 -0.027407 -0.030534 0.006428 0.024106 10.334834 10.391748 1.497517 0.931103 9.842107 -5.154852 10.770648 0.003214 43 N 0.809742 4.957401 9.468306 -0.220287 37.184616 0.52087063E+03 0.12572794E+05 9.273234 7.356729 0.048114 2.031692 0.999475 27.898456 76.423055 0.651228 0.389647 -1.102582 0.055743 -0.118396 -0.078314 0.152506 0.033993 0.032202 -0.044106 0.064276 0.009882 -0.082089 0.029870 0.052219 10.601964 11.896862 -2.158941 1.140807 9.672696 3.828010 10.236332 0.040392 44 N 5.546158 7.539199 9.468306 -0.220287 37.184641 0.52087109E+03 0.12572808E+05 9.273239 7.356732 0.048113 2.031692 0.999475 27.898467 76.423096 0.651228 0.389647 -1.102582 -0.055743 0.118396 -0.078314 0.152506 0.033993 -0.032202 0.044106 0.064276 0.009882 -0.082089 0.029870 0.052219 10.601969 11.896867 -2.158943 -1.140806 9.672703 -3.828013 10.236338 0.040392 45 N 2.368208 11.205701 4.279056 -0.220282 37.184303 0.52086541E+03 0.12572634E+05 9.273180 7.356690 0.048112 2.031695 0.999475 27.898302 76.422479 0.651230 0.389646 -1.102583 -0.055742 -0.118393 -0.078313 0.152502 -0.033991 -0.032203 -0.044103 0.064276 0.009879 -0.082086 0.029867 0.052219 10.601898 11.896791 2.158918 -1.140809 9.672631 3.827978 10.236271 0.040393 46 N 3.987692 1.290899 4.279056 -0.220282 37.184343 0.52086608E+03 0.12572655E+05 9.273188 7.356695 0.048110 2.031694 0.999475 27.898319 76.422547 0.651230 0.389646 -1.102583 0.055742 0.118393 -0.078313 0.152502 -0.033991 0.032203 0.044103 0.064276 0.009879 -0.082086 0.029867 0.052219 10.601907 11.896802 2.158922 1.140809 9.672640 -3.827983 10.236280 0.040392 47 O 1.629653 1.318391 6.116050 -0.515590 33.890824 0.51699728E+03 0.12280218E+05 8.308073 7.018083 0.624560 2.265920 0.996535 26.851568 69.655527 0.721786 0.357256 -1.142898 0.016949 -0.012689 0.024369 0.032282 0.033338 0.025175 0.010560 -0.024000 0.065603 -0.049646 0.002222 0.047424 9.330228 8.832538 -0.066503 1.986303 9.114616 3.734596 10.043530 0.045320 48 O 3.544050 1.450855 7.193338 -0.509477 29.133223 0.46499012E+03 0.10771017E+05 7.448367 6.622592 0.646169 2.260248 0.999103 26.861669 69.126869 0.747566 0.353707 -1.144156 -0.025056 -0.023373 -0.007867 0.035157 -0.034311 -0.021939 -0.027490 0.030616 -0.109149 -0.063963 0.008045 0.055918 8.005526 9.594654 -2.205738 -0.145899 7.904695 1.750307 6.517228 0.045785 49 O 4.726247 11.178209 6.116050 -0.515590 33.890809 0.51699700E+03 0.12280210E+05 8.308070 7.018081 0.624560 2.265920 0.996535 26.851562 69.655503 0.721786 0.357256 -1.142898 -0.016949 0.012689 0.024369 0.032282 0.033338 -0.025175 -0.010560 -0.024000 0.065603 -0.049646 0.002222 0.047425 9.330224 8.832535 -0.066503 -1.986302 9.114613 -3.734594 10.043526 0.045320 50 O 2.811850 11.045745 7.193338 -0.509477 29.133223 0.46499013E+03 0.10771017E+05 7.448367 6.622592 0.646169 2.260248 0.999103 26.861668 69.126868 0.747566 0.353707 -1.144156 0.025056 0.023373 -0.007867 0.035157 -0.034311 0.021939 0.027491 0.030616 -0.109149 -0.063963 0.008045 0.055918 8.005526 9.594654 -2.205739 0.145899 7.904695 -1.750308 6.517228 0.045784 51 O 1.548297 7.566691 0.926800 -0.515594 33.890987 0.51700037E+03 0.12280310E+05 8.308098 7.018103 0.624564 2.265920 0.996535 26.851647 69.655783 0.721785 0.357256 -1.142898 -0.016947 -0.012690 0.024370 0.032282 -0.033340 -0.025175 0.010559 -0.023999 0.065605 -0.049648 0.002224 0.047425 9.330257 8.832567 0.066507 -1.986307 9.114644 3.734609 10.043560 0.045319 52 O 5.989800 7.699155 2.004088 -0.509480 29.133253 0.46499074E+03 0.10771034E+05 7.448371 6.622596 0.646172 2.260249 0.999103 26.861689 69.126924 0.747566 0.353707 -1.144156 0.025055 -0.023374 -0.007866 0.035156 0.034311 0.021939 -0.027493 0.030618 -0.109150 -0.063965 0.008047 0.055919 8.005530 9.594660 2.205739 0.145898 7.904697 1.750309 6.517233 0.045785 53 O 4.807603 4.929909 0.926800 -0.515594 33.890986 0.51700033E+03 0.12280309E+05 8.308097 7.018102 0.624565 2.265920 0.996535 26.851647 69.655780 0.721785 0.357256 -1.142898 0.016948 0.012690 0.024370 0.032282 -0.033340 0.025175 -0.010559 -0.023999 0.065605 -0.049648 0.002224 0.047424 9.330256 8.832566 0.066506 1.986307 9.114643 -3.734610 10.043560 0.045320 54 O 0.366100 4.797445 2.004088 -0.509480 29.133257 0.46499081E+03 0.10771036E+05 7.448372 6.622596 0.646172 2.260249 0.999103 26.861690 69.126929 0.747566 0.353707 -1.144156 -0.025056 0.023374 -0.007866 0.035157 0.034311 -0.021939 0.027493 0.030618 -0.109150 -0.063965 0.008046 0.055918 8.005531 9.594662 2.205740 -0.145898 7.904698 -1.750309 6.517233 0.045785 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 3.996260 The total net atomic charge of the unit cell is -0.000003 Accuracy of reproducing the electrostatic potential in the unit cell: The inner radius (bohr) = 5.0000 The outer radius (bohr) = 12.0000 Valid grid points have density less than (e/(bohr^3)) = 0.0001 The number of valid grid points were= 27410 The rms potential error without charges in kcal/mol is= 4.88281 The rms potential error with partial charges in kcal/mol is= 1.16389 The RRMSE value at monopole order= 0.23836 The rms potential error with partial charges and cloud penetration in kcal/mol is= 1.15574 The RRMSE value at monopole order with cloud penetration is= 0.23670 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.32176 The RRMSE value at dipole order= 0.06590 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.29809 The RRMSE value at dipole order with cloud penetration= 0.06105 ****************************************************** 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.