65 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 7.290400 0.000000 0.000000 }, { 2.756321 8.820781 0.000000 }, { 1.124395 1.212412 13.916105 }] Nd 6.593275 7.386738 12.587256 2.083919 Nd 4.577841 2.646455 1.328849 2.083932 Ni 5.585558 5.016597 6.958052 0.688514 H 3.424175 3.458356 6.770185 0.341460 H 3.060018 4.777574 6.988668 0.305327 H 6.884724 1.950200 10.609638 0.332469 H 2.319935 5.705348 8.950839 0.133511 H 3.855276 2.020969 8.749055 0.137861 H 2.293441 3.364506 12.203032 0.136697 H 7.039716 2.218987 8.328789 0.105484 H 7.746941 6.574837 7.145920 0.341458 H 8.111098 5.255619 6.927437 0.305329 H 4.286392 8.082993 3.306467 0.332475 H 8.851181 4.327845 4.965266 0.133514 H 7.315840 8.012224 5.167050 0.137864 H 8.877675 6.668687 1.713073 0.136700 H 4.131400 7.814206 5.587316 0.105486 C 8.745350 5.767124 11.441822 0.569729 C 2.206165 4.705632 10.698702 0.023704 C 2.532174 4.899854 9.364147 -0.227319 C 3.170310 3.907098 8.640510 0.269954 C 3.453714 2.699867 9.241685 -0.231580 C 3.141128 2.491896 10.580415 0.006057 C 2.509862 3.501014 11.309619 -0.143891 C 3.478770 1.186675 11.241430 0.586522 C 5.922621 3.887863 12.267047 0.600068 C 6.208760 3.858834 10.810030 0.028811 C 5.998062 4.714164 9.753798 -0.021324 C 6.743778 2.865002 8.929965 0.196916 C 5.454141 6.096881 9.607679 0.625038 C 2.425766 4.266069 2.474283 0.569729 C 8.964951 5.327561 3.217403 0.023704 C 8.638942 5.133339 4.551958 -0.227320 C 8.000806 6.126095 5.275595 0.269956 C 7.717402 7.333326 4.674420 -0.231580 C 8.029988 7.541297 3.335690 0.006058 C 8.661254 6.532179 2.606486 -0.143891 C 7.692346 8.846518 2.674675 0.586520 C 5.248495 6.145330 1.649058 0.600066 C 4.962356 6.174359 3.106075 0.028813 C 5.173054 5.319029 4.162307 -0.021324 C 4.427338 7.168191 4.986140 0.196916 C 5.716975 3.936312 4.308426 0.625037 N 3.615093 4.152271 7.293431 -0.646412 N 6.679476 2.693627 10.253386 -0.236408 N 6.334255 4.062389 8.590412 -0.313480 N 7.556023 5.880922 6.622674 -0.646411 N 4.491640 7.339566 3.662719 -0.236413 N 4.836861 5.970804 5.325693 -0.313478 O 8.287052 6.747067 10.793331 -0.637774 O 8.524197 5.654818 12.663656 -0.625909 O 6.978407 9.193261 10.663911 -0.618240 O 5.758763 9.752399 12.383942 -0.667707 O 5.712196 4.988005 12.836215 -0.706076 O 5.903549 2.801719 12.871006 -0.591952 O 5.270032 6.822557 10.606855 -0.634005 O 5.187905 6.430852 8.419244 -0.525725 O 2.884064 3.286126 3.122774 -0.637775 O 2.646919 4.378375 1.252449 -0.625905 O 4.192709 0.839932 3.252194 -0.618239 O 5.412353 0.280794 1.532163 -0.667703 O 5.458920 5.045188 1.079890 -0.706075 O 5.267567 7.231474 1.045099 -0.591951 O 5.901084 3.210636 3.309250 -0.634008 O 5.983211 3.602341 5.496861 -0.525723 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 6.593275 7.386738 12.587256 2.083919 131.361030 0.34836698E+04 0.12273313E+06 16.765069 15.687846 2.725416 2.502114 0.999773 85.053996 205.078111 0.656236 0.264924 -1.337835 -0.029383 0.003244 -0.005126 0.030003 0.134785 0.029997 -0.001546 0.336313 -0.365348 -0.158353 -0.119978 0.278331 17.923917 12.453392 -0.811947 -0.008654 20.496628 0.482824 20.821730 0.001271 2 Nd 4.577841 2.646455 1.328849 2.083932 131.359185 0.34836064E+04 0.12273031E+06 16.764877 15.687670 2.725418 2.502115 0.999773 85.053830 205.077074 0.656242 0.264923 -1.337836 0.029384 -0.003242 0.005124 0.030003 0.134785 0.029996 -0.001546 0.336314 -0.365352 -0.158352 -0.119979 0.278331 17.923710 12.453259 -0.811932 -0.008651 20.496374 0.482818 20.821498 0.001266 3 Ni 5.585558 5.016597 6.958052 0.688514 107.264526 0.19731033E+04 0.62689637E+05 17.895894 14.069391 1.040396 2.197586 0.993841 46.780616 121.581619 0.512422 0.376212 -1.178913 -0.000001 -0.000001 -0.000000 0.000001 0.024050 -0.049834 0.066718 -0.000194 0.018449 -0.095050 0.019855 0.075195 22.256217 17.348641 1.711865 -0.484596 11.488858 -4.526295 37.931152 1.745693 4 H 3.424175 3.458356 6.770185 0.341460 0.507206 0.32542414E+01 0.25883480E+02 1.134879 1.126931 -1.021773 2.551544 0.999856 2.271724 5.999692 0.526207 1.463445 -0.675762 -0.003207 -0.025891 -0.018389 0.031919 0.001698 0.006137 0.003631 -0.024904 0.011476 -0.016253 0.003477 0.012776 1.131923 0.998132 -0.002940 0.016573 1.188335 0.146710 1.209303 0.000382 5 H 3.060018 4.777574 6.988668 0.305327 0.538319 0.35492597E+01 0.29382742E+02 1.247498 1.225977 -1.219266 2.411241 0.998336 2.808063 8.032875 0.465900 1.588029 -0.650075 -0.013829 0.019199 -0.004014 0.023999 -0.010118 0.003809 0.006565 -0.013953 0.002507 -0.015355 0.001991 0.013364 1.258119 1.250077 -0.169453 0.105278 1.245763 -0.166826 1.278517 -0.000027 6 H 6.884724 1.950200 10.609638 0.332469 0.518576 0.31371190E+01 0.24624930E+02 1.127196 1.089619 -1.097903 2.513737 0.999713 2.240598 5.801752 0.549809 1.419221 -0.683714 0.011024 -0.041122 0.013715 0.044729 -0.015323 0.000190 -0.001962 -0.035065 0.002545 -0.023720 0.000695 0.023024 1.134720 1.025610 -0.098452 0.047716 1.322769 -0.184668 1.055780 0.000311 7 H 2.319935 5.705348 8.950839 0.133511 0.992582 0.76434753E+01 0.74705821E+02 1.690950 1.657117 -1.037580 2.401237 0.997079 3.488870 9.969808 0.465153 1.347245 -0.695017 -0.004400 0.034526 -0.009355 0.036040 -0.004224 -0.001241 -0.007592 -0.015044 0.013947 -0.011670 -0.001070 0.012739 1.687294 1.551353 -0.185804 0.061995 1.830867 -0.241973 1.679661 0.000106 8 H 3.855276 2.020969 8.749055 0.137861 1.001151 0.75969780E+01 0.73525877E+02 1.647837 1.610844 -1.017504 2.411716 0.997826 3.343408 9.253250 0.494094 1.280847 -0.709716 0.014200 -0.027357 -0.019259 0.036345 -0.002926 -0.007736 0.005673 -0.016791 0.035930 -0.016587 -0.000210 0.016797 1.642515 1.504749 -0.214290 -0.145027 1.839874 0.192293 1.582922 0.000001 9 H 2.293441 3.364506 12.203032 0.136697 1.039438 0.79700870E+01 0.78784144E+02 1.749333 1.697040 -1.139644 2.356922 0.996780 3.526382 10.162328 0.457276 1.355041 -0.693426 -0.008535 -0.005242 0.039156 0.040416 0.000218 -0.004373 -0.003343 -0.001540 0.032228 -0.007360 -0.005088 0.012447 1.753797 1.546617 -0.055434 -0.171530 1.559158 -0.102244 2.155617 0.000074 10 H 7.039716 2.218987 8.328789 0.105484 1.062911 0.73571954E+01 0.69345698E+02 1.602963 1.500423 -0.718904 2.540954 0.999765 3.088181 7.941404 0.566307 1.147484 -0.743075 0.016088 -0.038021 -0.041966 0.058869 -0.012625 -0.004682 0.002565 -0.032009 0.037467 -0.026957 0.009482 0.017476 1.624823 1.435279 -0.221500 -0.206412 1.752087 0.419407 1.687103 -0.000050 11 H 7.746941 6.574837 7.145920 0.341458 0.507203 0.32542186E+01 0.25883262E+02 1.134877 1.126930 -1.021777 2.551544 0.999856 2.271716 5.999673 0.526206 1.463451 -0.675761 0.003208 0.025891 0.018390 0.031919 0.001698 0.006137 0.003631 -0.024904 0.011476 -0.016253 0.003477 0.012777 1.131922 0.998131 -0.002940 0.016573 1.188334 0.146710 1.209301 0.000383 12 H 8.111098 5.255619 6.927437 0.305329 0.538318 0.35492470E+01 0.29382612E+02 1.247495 1.225975 -1.219268 2.411241 0.998336 2.808058 8.032858 0.465901 1.588029 -0.650075 0.013829 -0.019199 0.004014 0.023999 -0.010118 0.003809 0.006565 -0.013952 0.002507 -0.015355 0.001991 0.013364 1.258117 1.250075 -0.169453 0.105278 1.245761 -0.166826 1.278515 -0.000027 13 H 4.286392 8.082993 3.306467 0.332475 0.518577 0.31371336E+01 0.24625077E+02 1.127198 1.089621 -1.097903 2.513736 0.999713 2.240606 5.801780 0.549810 1.419218 -0.683714 -0.011024 0.041122 -0.013715 0.044728 -0.015323 0.000190 -0.001962 -0.035065 0.002545 -0.023720 0.000695 0.023024 1.134721 1.025611 -0.098452 0.047716 1.322770 -0.184668 1.055781 0.000311 14 H 8.851181 4.327845 4.965266 0.133514 0.992577 0.76434337E+01 0.74705335E+02 1.690947 1.657114 -1.037583 2.401237 0.997079 3.488863 9.969792 0.465153 1.347248 -0.695017 0.004400 -0.034526 0.009355 0.036040 -0.004224 -0.001241 -0.007592 -0.015044 0.013948 -0.011670 -0.001070 0.012739 1.687290 1.551350 -0.185803 0.061995 1.830863 -0.241972 1.679658 0.000105 15 H 7.315840 8.012224 5.167050 0.137864 1.001143 0.75968966E+01 0.73524912E+02 1.647830 1.610837 -1.017496 2.411721 0.997826 3.343392 9.253203 0.494094 1.280850 -0.709716 -0.014200 0.027357 0.019260 0.036346 -0.002926 -0.007736 0.005673 -0.016791 0.035931 -0.016587 -0.000210 0.016797 1.642508 1.504743 -0.214289 -0.145026 1.839866 0.192291 1.582915 0.000000 16 H 8.877675 6.668687 1.713073 0.136700 1.039419 0.79699044E+01 0.78781880E+02 1.749312 1.697021 -1.139628 2.356933 0.996780 3.526343 10.162183 0.457278 1.355041 -0.693426 0.008535 0.005242 -0.039156 0.040417 0.000218 -0.004373 -0.003344 -0.001540 0.032230 -0.007360 -0.005088 0.012448 1.753777 1.546601 -0.055432 -0.171526 1.559141 -0.102242 2.155588 0.000073 17 H 4.131400 7.814206 5.587316 0.105486 1.062908 0.73571752E+01 0.69345466E+02 1.602961 1.500422 -0.718902 2.540956 0.999765 3.088177 7.941394 0.566307 1.147484 -0.743075 -0.016087 0.038021 0.041966 0.058869 -0.012625 -0.004682 0.002565 -0.032008 0.037468 -0.026957 0.009481 0.017476 1.624821 1.435277 -0.221500 -0.206412 1.752085 0.419406 1.687102 -0.000050 18 C 8.745350 5.767124 11.441822 0.569729 21.963492 0.26240375E+03 0.55127066E+04 7.248908 5.753886 -0.091235 2.012077 0.999531 23.185224 65.897136 0.616208 0.473134 -1.016717 0.013035 0.044127 0.027377 0.053540 0.083572 0.039176 -0.021876 0.065202 -0.087480 -0.098921 -0.008498 0.107419 8.120266 7.083385 -3.173034 -1.836199 8.318306 1.250613 8.959107 -0.000142 19 C 2.206165 4.705632 10.698702 0.023704 33.659526 0.44138807E+03 0.10404025E+05 9.207372 7.111600 -0.169480 1.962738 0.998705 27.185520 77.952497 0.604756 0.429680 -1.057149 0.037813 -0.012095 -0.024900 0.046863 0.015867 0.017013 -0.016012 -0.009069 0.037459 -0.034308 0.009921 0.024387 10.592999 9.089993 -4.200355 -3.182584 11.491609 1.017051 11.197396 -0.003727 20 C 2.532174 4.899854 9.364147 -0.227319 32.352041 0.49777671E+03 0.12171302E+05 8.949757 7.560421 -0.185176 1.907203 0.997792 31.310511 93.435541 0.581721 0.430615 -1.049620 0.007423 0.031849 0.048203 0.058249 0.014402 0.011866 -0.025714 -0.002379 -0.057950 -0.040369 0.011911 0.028458 9.650140 8.539419 -2.217480 -3.337564 8.146756 0.461179 12.264244 0.006754 21 C 3.170310 3.907098 8.640510 0.269954 27.988485 0.35734363E+03 0.80196119E+04 8.238738 6.461613 -0.064441 1.998911 0.999037 25.118611 71.141557 0.622891 0.438154 -1.048083 0.066030 0.028062 -0.082462 0.109304 -0.012393 -0.043977 -0.013603 -0.048160 0.210178 -0.076524 -0.008018 0.084542 9.355923 6.777194 -1.257932 -2.600047 8.531819 -2.025496 12.758755 -0.004654 22 C 3.453714 2.699867 9.241685 -0.231580 32.303636 0.49026785E+03 0.11937140E+05 8.928599 7.495313 -0.254277 1.879721 0.998249 31.415259 93.419934 0.585412 0.429712 -1.050619 0.017313 -0.024632 0.029267 0.041988 0.014185 -0.017551 0.031558 0.007538 0.040976 -0.043886 0.007289 0.036598 9.605079 6.317725 -1.134858 -1.109264 11.068911 -3.358634 11.428603 0.006576 23 C 3.141128 2.491896 10.580415 0.006057 35.462811 0.45008609E+03 0.10638361E+05 9.472077 7.126795 -0.126660 1.968264 0.999057 27.412150 78.167833 0.612354 0.423179 -1.063438 -0.000152 0.036078 -0.020685 0.041587 0.008623 -0.015511 0.012952 0.015927 0.033356 -0.026583 0.002859 0.023724 11.165656 7.188153 -3.331703 -0.883551 15.606701 -3.321035 10.702112 -0.003860 24 C 2.509862 3.501014 11.309619 -0.143891 31.363500 0.46948240E+03 0.11343840E+05 8.871856 7.420767 -0.213446 1.905706 0.998442 30.573379 91.512133 0.576310 0.439855 -1.041202 0.015352 0.001986 -0.000641 0.015493 0.030785 0.008686 0.001990 0.032804 0.010769 -0.036870 0.001517 0.035354 9.600586 7.806390 -3.785098 -1.037959 12.339688 -0.460748 8.655681 0.007491 25 C 3.478770 1.186675 11.241430 0.586522 23.220854 0.26103659E+03 0.54785247E+04 7.575396 5.759944 -0.184801 1.985754 0.999451 23.042949 65.526438 0.612319 0.476614 -1.014541 0.004535 -0.030174 0.025215 0.039584 0.056418 0.041038 0.061745 0.099135 0.008483 -0.096759 -0.015813 0.112572 8.790012 5.764051 -2.191193 -0.747841 12.847239 -2.715807 7.758745 -0.000135 26 C 5.922621 3.887863 12.267047 0.600068 21.637495 0.24863242E+03 0.51769275E+04 7.254870 5.667705 -0.096360 2.022698 0.999484 22.947806 65.902128 0.607161 0.484494 -1.006124 -0.023392 0.007701 0.050726 0.056388 -0.008548 0.028750 0.009836 0.131715 -0.253382 -0.090468 -0.022185 0.112654 8.183319 4.522191 0.180318 -1.098438 8.118397 0.250800 11.909371 0.000291 27 C 6.208760 3.858834 10.810030 0.028811 34.160946 0.44549781E+03 0.10559809E+05 9.437961 7.259089 -0.220258 1.942356 0.998268 27.668178 80.415050 0.582567 0.443557 -1.045350 0.022277 -0.064549 -0.041793 0.080059 -0.033390 -0.011780 0.033674 -0.081655 -0.075628 -0.040155 -0.037558 0.077713 10.997614 6.214008 -0.899781 -1.161285 8.077466 -0.616414 18.701368 0.000424 28 C 5.998062 4.714164 9.753798 -0.021324 32.146540 0.46126496E+03 0.11049865E+05 9.064425 7.429873 -0.232005 1.915785 0.999063 29.014326 85.299249 0.569713 0.448790 -1.040324 0.025443 -0.040952 -0.049529 0.069120 0.013852 -0.022970 0.031099 0.033148 0.050542 -0.050890 0.010218 0.040672 9.971105 6.446824 -2.434260 0.556318 11.787950 -1.757918 11.678541 -0.001057 29 C 6.743778 2.865002 8.929965 0.196916 20.657483 0.27717987E+03 0.58340783E+04 6.561421 5.596944 0.511327 2.207065 0.999859 24.062716 65.863319 0.686632 0.423810 -1.057512 -0.019554 0.025429 0.040637 0.051772 -0.000893 0.003380 0.008292 -0.019803 0.067368 -0.021515 -0.003735 0.025250 6.844042 4.925798 -1.593040 -0.639726 7.307624 0.474074 8.298704 -0.001230 30 C 5.454141 6.096881 9.607679 0.625038 21.574455 0.25290370E+03 0.52860315E+04 7.254459 5.769565 -0.288664 1.968564 0.998714 22.650929 65.081366 0.593703 0.493585 -1.001894 -0.028203 0.082138 -0.007996 0.087212 0.042582 -0.032272 -0.008733 0.099656 -0.165816 -0.062741 -0.037569 0.100310 7.922190 4.956847 -1.082221 0.738194 8.462390 1.470086 10.347332 -0.001516 31 C 2.425766 4.266069 2.474283 0.569729 21.963520 0.26240410E+03 0.55127165E+04 7.248915 5.753891 -0.091233 2.012078 0.999531 23.185250 65.897248 0.616208 0.473134 -1.016717 -0.013034 -0.044127 -0.027376 0.053539 0.083571 0.039176 -0.021875 0.065203 -0.087479 -0.098921 -0.008497 0.107418 8.120275 7.083394 -3.173038 -1.836201 8.318315 1.250615 8.959118 -0.000144 32 C 8.964951 5.327561 3.217403 0.023704 33.659525 0.44138803E+03 0.10404024E+05 9.207372 7.111599 -0.169480 1.962738 0.998705 27.185521 77.952501 0.604756 0.429680 -1.057149 -0.037813 0.012095 0.024900 0.046863 0.015866 0.017014 -0.016013 -0.009068 0.037460 -0.034308 0.009920 0.024388 10.593000 9.089998 -4.200362 -3.182584 11.491619 1.017057 11.197385 -0.003726 33 C 8.638942 5.133339 4.551958 -0.227320 32.352058 0.49777729E+03 0.12171320E+05 8.949763 7.560429 -0.185180 1.907203 0.997792 31.310520 93.435598 0.581721 0.430615 -1.049620 -0.007423 -0.031849 -0.048202 0.058249 0.014402 0.011866 -0.025714 -0.002376 -0.057947 -0.040369 0.011912 0.028457 9.650147 8.539430 -2.217483 -3.337566 8.146763 0.461182 12.264246 0.006755 34 C 8.000806 6.126095 5.275595 0.269956 27.988429 0.35734288E+03 0.80195896E+04 8.238724 6.461603 -0.064433 1.998914 0.999037 25.118575 71.141396 0.622891 0.438154 -1.048083 -0.066029 -0.028062 0.082463 0.109304 -0.012393 -0.043976 -0.013603 -0.048160 0.210174 -0.076523 -0.008017 0.084540 9.355905 6.777183 -1.257930 -2.600040 8.531807 -2.025492 12.758725 -0.004649 35 C 7.717402 7.333326 4.674420 -0.231580 32.303625 0.49026784E+03 0.11937139E+05 8.928596 7.495312 -0.254274 1.879722 0.998249 31.415241 93.419848 0.585412 0.429712 -1.050620 -0.017314 0.024632 -0.029267 0.041988 0.014185 -0.017550 0.031558 0.007539 0.040982 -0.043886 0.007287 0.036599 9.605076 6.317723 -1.134857 -1.109260 11.068912 -3.358637 11.428592 0.006575 36 C 8.029988 7.541297 3.335690 0.006058 35.462875 0.45008695E+03 0.10638386E+05 9.472085 7.126799 -0.126661 1.968263 0.999057 27.412182 78.167935 0.612354 0.423179 -1.063438 0.000150 -0.036078 0.020684 0.041587 0.008621 -0.015511 0.012952 0.015926 0.033359 -0.026582 0.002857 0.023725 11.165669 7.188160 -3.331713 -0.883545 15.606737 -3.321045 10.702109 -0.003858 37 C 8.661254 6.532179 2.606486 -0.143891 31.363511 0.46948271E+03 0.11343847E+05 8.871854 7.420767 -0.213442 1.905707 0.998442 30.573350 91.511971 0.576310 0.439855 -1.041202 -0.015353 -0.001986 0.000641 0.015494 0.030784 0.008686 0.001989 0.032805 0.010773 -0.036870 0.001518 0.035352 9.600586 7.806394 -3.785106 -1.037952 12.339703 -0.460746 8.655661 0.007494 38 C 7.692346 8.846518 2.674675 0.586520 23.220933 0.26103755E+03 0.54785508E+04 7.575414 5.759955 -0.184804 1.985752 0.999451 23.043012 65.526687 0.612318 0.476614 -1.014541 -0.004537 0.030173 -0.025216 0.039583 0.056418 0.041037 0.061745 0.099133 0.008486 -0.096758 -0.015813 0.112571 8.790036 5.764064 -2.191200 -0.747842 12.847280 -2.715816 7.758763 -0.000136 39 C 5.248495 6.145330 1.649058 0.600066 21.637496 0.24863245E+03 0.51769275E+04 7.254866 5.667702 -0.096351 2.022701 0.999484 22.947801 65.902077 0.607162 0.484493 -1.006124 0.023392 -0.007702 -0.050727 0.056389 -0.008547 0.028750 0.009836 0.131717 -0.253378 -0.090467 -0.022187 0.112654 8.183315 4.522188 0.180318 -1.098439 8.118390 0.250800 11.909366 0.000290 40 C 4.962356 6.174359 3.106075 0.028813 34.160934 0.44549760E+03 0.10559803E+05 9.437960 7.259088 -0.220260 1.942355 0.998268 27.668188 80.415101 0.582567 0.443558 -1.045350 -0.022277 0.064550 0.041793 0.080060 -0.033390 -0.011780 0.033674 -0.081655 -0.075628 -0.040155 -0.037558 0.077713 10.997613 6.214008 -0.899782 -1.161286 8.077471 -0.616416 18.701360 0.000424 41 C 5.173054 5.319029 4.162307 -0.021324 32.146537 0.46126468E+03 0.11049857E+05 9.064424 7.429870 -0.232003 1.915786 0.999063 29.014316 85.299203 0.569713 0.448790 -1.040324 -0.025443 0.040952 0.049529 0.069119 0.013852 -0.022970 0.031099 0.033147 0.050542 -0.050890 0.010218 0.040672 9.971105 6.446822 -2.434263 0.556317 11.787962 -1.757920 11.678532 -0.001056 42 C 4.427338 7.168191 4.986140 0.196916 20.657489 0.27717995E+03 0.58340805E+04 6.561422 5.596944 0.511332 2.207067 0.999859 24.062722 65.863345 0.686632 0.423810 -1.057512 0.019554 -0.025430 -0.040637 0.051772 -0.000892 0.003379 0.008292 -0.019801 0.067373 -0.021515 -0.003737 0.025252 6.844044 4.925798 -1.593041 -0.639726 7.307628 0.474072 8.298705 -0.001230 43 C 5.716975 3.936312 4.308426 0.625037 21.574483 0.25290406E+03 0.52860424E+04 7.254469 5.769571 -0.288670 1.968561 0.998714 22.650978 65.081583 0.593702 0.493586 -1.001894 0.028202 -0.082137 0.007996 0.087211 0.042583 -0.032272 -0.008733 0.099658 -0.165814 -0.062741 -0.037570 0.100311 7.922201 4.956854 -1.082223 0.738196 8.462405 1.470086 10.347345 -0.001516 44 N 3.615093 4.152271 7.293431 -0.646412 35.151500 0.56282068E+03 0.13966880E+05 9.088362 7.692328 -0.319988 1.898570 0.996261 31.433679 89.715850 0.626037 0.394255 -1.090228 0.025899 -0.025654 0.083188 0.090825 -0.040950 0.011156 0.010911 -0.151147 0.150183 -0.112111 0.046853 0.065258 10.183225 8.983400 0.881971 -2.294660 6.499031 -2.071875 15.067244 0.036393 45 N 6.679476 2.693627 10.253386 -0.236408 25.149839 0.38670529E+03 0.87870963E+04 7.381276 6.538733 -0.304547 1.956582 0.996390 26.536485 73.840948 0.650133 0.414609 -1.070455 -0.030465 0.058719 -0.002546 0.066201 -0.045185 -0.014622 0.006393 -0.105126 0.113983 -0.089355 0.032284 0.057071 7.668143 5.546774 -1.428790 -0.273347 8.437241 -0.706864 9.020413 0.001260 46 N 6.334255 4.062389 8.590412 -0.313480 37.643535 0.58714632E+03 0.14667296E+05 9.430583 7.855786 -0.056390 1.976689 0.999322 29.875928 84.453012 0.622068 0.394152 -1.094624 -0.008774 -0.027353 0.116682 0.120166 -0.012546 -0.006158 0.052791 -0.044508 -0.110291 -0.063521 -0.006514 0.070035 10.575647 7.092019 -1.877488 0.706663 9.648480 -2.446250 14.986441 0.035530 47 N 7.556023 5.880922 6.622674 -0.646411 35.151404 0.56281893E+03 0.13966824E+05 9.088341 7.692312 -0.319990 1.898571 0.996261 31.433614 89.715581 0.626038 0.394254 -1.090228 -0.025899 0.025654 -0.083186 0.090823 -0.040950 0.011155 0.010911 -0.151147 0.150188 -0.112111 0.046853 0.065258 10.183199 8.983380 0.881968 -2.294649 6.499018 -2.071866 15.067198 0.036393 48 N 4.491640 7.339566 3.662719 -0.236413 25.150036 0.38670927E+03 0.87872131E+04 7.381326 6.538776 -0.304555 1.956577 0.996390 26.536644 73.841610 0.650130 0.414610 -1.070454 0.030466 -0.058720 0.002547 0.066202 -0.045184 -0.014622 0.006393 -0.105124 0.113983 -0.089354 0.032284 0.057070 7.668196 5.546812 -1.428800 -0.273351 8.437300 -0.706868 9.020474 0.001259 49 N 4.836861 5.970804 5.325693 -0.313478 37.643444 0.58714438E+03 0.14667235E+05 9.430571 7.855775 -0.056392 1.976689 0.999322 29.875876 84.452834 0.622069 0.394153 -1.094624 0.008773 0.027352 -0.116681 0.120165 -0.012546 -0.006159 0.052791 -0.044508 -0.110292 -0.063521 -0.006514 0.070035 10.575633 7.092008 -1.877487 0.706663 9.648472 -2.446252 14.986419 0.035530 50 O 8.287052 6.747067 10.793331 -0.637774 34.589526 0.58781745E+03 0.14439685E+05 8.350289 7.482607 0.423768 2.153411 0.998275 29.109884 77.175106 0.698066 0.357186 -1.141222 0.054822 -0.002974 -0.047378 0.072519 0.000430 0.060081 -0.063911 0.010330 -0.157805 -0.109609 0.026774 0.082836 8.829994 8.368005 -3.352986 0.558817 11.332583 -1.220983 6.789392 -0.000268 51 O 8.524197 5.654818 12.663656 -0.625909 34.751476 0.58197143E+03 0.14256557E+05 8.375617 7.454327 0.545617 2.200185 0.998138 28.781740 76.132551 0.698307 0.358052 -1.140838 0.066919 -0.042634 -0.003050 0.079404 0.069130 -0.006436 -0.004728 0.094757 0.143342 -0.107707 0.043897 0.063810 8.930253 7.473490 -0.750519 -1.898809 5.905030 1.169792 13.412240 -0.000240 52 O 6.978407 9.193261 10.663911 -0.618240 36.348363 0.57618247E+03 0.14084047E+05 8.692861 7.418649 0.478026 2.177951 0.997593 28.783771 76.135119 0.699548 0.358196 -1.140356 -0.011517 0.015932 -0.041475 0.045898 -0.017096 0.012928 0.092212 0.042733 -0.155926 -0.122623 0.048357 0.074266 9.608907 7.759622 -3.240642 -1.066538 14.766519 0.891008 6.300580 -0.000367 53 O 5.758763 9.752399 12.383942 -0.667707 35.596671 0.57955120E+03 0.14183214E+05 8.489680 7.389822 0.493407 2.168744 0.998388 29.400503 77.743842 0.708298 0.353352 -1.144555 -0.005721 0.080280 -0.007795 0.080860 0.045874 -0.005306 0.001334 0.064011 0.190909 -0.087841 0.023700 0.064141 9.114785 6.225264 0.256328 -1.528130 9.658062 -3.497103 11.461030 -0.000158 54 O 5.712196 4.988005 12.836215 -0.706076 45.823095 0.78016199E+03 0.20649359E+05 10.299074 8.809434 -0.056496 1.982053 0.996172 31.267961 87.136036 0.620357 0.373029 -1.124571 -0.039757 -0.029240 -0.036633 0.061462 -0.027957 0.029014 0.069614 0.073975 -0.174899 -0.115834 0.039927 0.075907 11.304230 7.089578 0.301026 -0.783706 13.035330 4.655858 13.787782 0.000229 55 O 5.903549 2.801719 12.871006 -0.591952 33.545387 0.53217855E+03 0.12746374E+05 8.194210 7.123567 0.666619 2.263179 0.996818 27.778799 72.616907 0.715168 0.357576 -1.141408 0.004162 -0.034286 -0.052797 0.063091 0.006142 0.028516 -0.055877 0.031071 -0.208999 -0.101896 0.042734 0.059162 8.828991 5.509358 0.753345 -0.259768 10.474296 -3.502843 10.503318 0.000424 56 O 5.270032 6.822557 10.606855 -0.634005 38.164736 0.60519333E+03 0.15012966E+05 9.019433 7.684369 0.249683 2.109042 0.996443 29.096176 78.158369 0.674808 0.365893 -1.131517 -0.044697 -0.003947 -0.079875 0.091616 0.047833 -0.037920 0.028217 0.067629 0.022736 -0.083008 0.018248 0.064761 9.769904 6.603154 0.242321 0.543488 10.721704 4.897851 11.984854 0.003507 57 O 5.187905 6.430852 8.419244 -0.525725 31.615688 0.48823784E+03 0.11458195E+05 7.852706 6.800143 0.487479 2.210743 0.998580 27.060771 70.293382 0.734827 0.355170 -1.141990 0.010494 -0.010803 0.029801 0.033390 0.040664 0.001538 0.021475 0.091920 0.168034 -0.091963 0.030508 0.061455 8.458399 5.766522 -0.176318 1.036907 6.047343 -0.343382 13.561331 0.043568 58 O 2.884064 3.286126 3.122774 -0.637775 34.589781 0.58782285E+03 0.14439853E+05 8.350337 7.482648 0.423760 2.153407 0.998275 29.109972 77.175485 0.698063 0.357187 -1.141221 -0.054819 0.002976 0.047378 0.072516 0.000428 0.060082 -0.063910 0.010330 -0.157803 -0.109609 0.026772 0.082837 8.830049 8.368060 -3.353014 0.558819 11.332658 -1.220989 6.789427 -0.000271 59 O 2.646919 4.378375 1.252449 -0.625905 34.751331 0.58196823E+03 0.14256460E+05 8.375601 7.454312 0.545610 2.200185 0.998138 28.781646 76.132272 0.698307 0.358053 -1.140838 -0.066918 0.042634 0.003047 0.079404 0.069130 -0.006435 -0.004729 0.094756 0.143346 -0.107707 0.043897 0.063809 8.930235 7.473472 -0.750513 -1.898803 5.905016 1.169784 13.412218 -0.000241 60 O 4.192709 0.839932 3.252194 -0.618239 36.348610 0.57618706E+03 0.14084190E+05 8.692909 7.418686 0.478014 2.177946 0.997593 28.783842 76.135445 0.699546 0.358197 -1.140356 0.011518 -0.015932 0.041474 0.045897 -0.017096 0.012928 0.092213 0.042729 -0.155924 -0.122622 0.048355 0.074267 9.608966 7.759663 -3.240664 -1.066543 14.766626 0.891013 6.300609 -0.000370 61 O 5.412353 0.280794 1.532163 -0.667703 35.596591 0.57954948E+03 0.14183164E+05 8.489675 7.389817 0.493404 2.168745 0.998388 29.400435 77.743667 0.708297 0.353353 -1.144554 0.005719 -0.080281 0.007790 0.080861 0.045874 -0.005307 0.001336 0.064008 0.190916 -0.087841 0.023698 0.064143 9.114779 6.225261 0.256330 -1.528133 9.658048 -3.497097 11.461027 -0.000160 62 O 5.458920 5.045188 1.079890 -0.706075 45.823069 0.78016151E+03 0.20649344E+05 10.299072 8.809433 -0.056500 1.982052 0.996172 31.267945 87.135991 0.620357 0.373029 -1.124571 0.039757 0.029241 0.036631 0.061461 -0.027957 0.029014 0.069614 0.073975 -0.174897 -0.115833 0.039927 0.075907 11.304227 7.089576 0.301024 -0.783708 13.035319 4.655853 13.787787 0.000228 63 O 5.267567 7.231474 1.045099 -0.591951 33.545355 0.53217793E+03 0.12746356E+05 8.194206 7.123564 0.666618 2.263179 0.996818 27.778782 72.616853 0.715168 0.357577 -1.141408 -0.004162 0.034284 0.052794 0.063086 0.006143 0.028516 -0.055877 0.031074 -0.208996 -0.101896 0.042735 0.059161 8.828985 5.509354 0.753344 -0.259769 10.474287 -3.502838 10.503315 0.000424 64 O 5.901084 3.210636 3.309250 -0.634008 38.165173 0.60520201E+03 0.15013239E+05 9.019509 7.684430 0.249672 2.109036 0.996443 29.096338 78.159021 0.674804 0.365893 -1.131516 0.044695 0.003949 0.079874 0.091614 0.047835 -0.037921 0.028218 0.067630 0.022738 -0.083011 0.018248 0.064762 9.769989 6.603209 0.242326 0.543497 10.721803 4.897899 11.984956 0.003504 65 O 5.983211 3.602341 5.496861 -0.525723 31.615772 0.48823936E+03 0.11458241E+05 7.852723 6.800156 0.487473 2.210741 0.998580 27.060792 70.293491 0.734826 0.355170 -1.141990 -0.010495 0.010804 -0.029798 0.033389 0.040664 0.001539 0.021473 0.091922 0.168039 -0.091964 0.030508 0.061456 8.458419 5.766533 -0.176319 1.036910 6.047355 -0.343381 13.561368 0.043566 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 2.000001 The total net atomic charge of the unit cell is 0.000000 Accuracy of reproducing the electrostatic potential in the unit cell: The inner radius (bohr) = 5.0000 The outer radius (bohr) = 12.0000 Valid grid points have density less than (e/(bohr^3)) = 0.0001 The number of valid grid points were= 1970 The rms potential error without charges in kcal/mol is= 5.99288 The rms potential error with partial charges in kcal/mol is= 1.12983 The RRMSE value at monopole order= 0.18853 The rms potential error with partial charges and cloud penetration in kcal/mol is= 1.12392 The RRMSE value at monopole order with cloud penetration is= 0.18754 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 1.32856 The RRMSE value at dipole order= 0.22169 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 1.31364 The RRMSE value at dipole order with cloud penetration= 0.21920 ****************************************************** 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.