117 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 11.389000 0.000000 0.000000 }, { 0.000000 16.673600 0.000000 }, { 0.000000 -8.336800 14.439761 }] Co 0.000000 5.649433 9.785104 0.710087 Co 0.000000 -2.687367 4.654657 0.714282 Co 0.000000 5.374735 0.000000 0.713570 H 6.740010 3.916629 10.751846 0.131134 H 9.040588 3.904957 10.532362 0.103383 H 6.740010 -0.983742 5.671938 0.131028 H 9.040588 -1.167986 5.791788 0.103132 H 6.740010 -2.932886 12.455738 0.131442 H 9.040588 -2.736971 12.555372 0.103699 H 4.648990 3.916629 10.751846 0.131136 H 2.348412 3.904957 10.532362 0.103383 H 4.648990 -0.983742 5.671938 0.131028 H 2.348412 -1.167986 5.791788 0.103132 H 4.648990 -2.932886 12.455738 0.131447 H 2.348412 -2.736971 12.555372 0.103699 H 4.648990 12.253429 3.687915 0.131052 H 2.348412 12.241757 3.907399 0.103234 H 4.648990 7.353058 8.767823 0.131113 H 2.348412 7.168814 8.647973 0.103277 H 4.648990 5.403914 1.984023 0.131454 H 2.348412 5.599829 1.884389 0.103718 H 6.740010 12.253429 3.687915 0.131053 H 9.040588 12.241757 3.907399 0.103234 H 6.740010 7.353058 8.767823 0.131113 H 9.040588 7.168814 8.647973 0.103277 H 6.740010 5.403914 1.984023 0.131459 H 9.040588 5.599829 1.884389 0.103718 H 0.000000 0.492705 7.359946 0.127015 H 0.000000 -2.209252 10.333093 0.126685 H 0.000000 1.716547 11.186483 0.127169 H 0.000000 8.829505 7.079815 0.126999 H 0.000000 6.127548 4.106668 0.126690 H 0.000000 10.053347 3.253278 0.127179 H 0.000000 -7.183821 12.442742 0.133219 H 0.000000 14.367641 0.000000 0.133673 H 0.000000 1.152979 1.997019 0.133274 C 7.168237 4.616920 10.312877 -0.191752 C 8.569084 4.647766 10.230571 0.117803 C 7.168237 -1.714046 5.284953 -0.192106 C 8.569084 -1.800749 5.299392 0.117680 C 7.168237 -2.902874 13.281692 -0.190821 C 8.569084 -2.847017 13.349559 0.118265 C 4.220763 4.616920 10.312877 -0.191752 C 2.819916 4.647766 10.230571 0.117804 C 4.220763 -1.714046 5.284953 -0.192106 C 2.819916 -1.800749 5.299392 0.117680 C 4.220763 -2.902874 13.281692 -0.190821 C 2.819916 -2.847017 13.349559 0.118265 C 4.220763 12.953720 4.126884 -0.191882 C 2.819916 12.984566 4.209190 0.117834 C 4.220763 6.622754 9.154808 -0.191994 C 2.819916 6.536051 9.140369 0.117639 C 4.220763 5.433926 1.158069 -0.190800 C 2.819916 5.489783 1.090202 0.118282 C 7.168237 12.953720 4.126884 -0.191882 C 8.569084 12.984566 4.209190 0.117835 C 7.168237 6.622754 9.154808 -0.191993 C 8.569084 6.536051 9.140369 0.117640 C 7.168237 5.433926 1.158069 -0.190798 C 8.569084 5.489783 1.090202 0.118282 C 0.000000 7.637342 13.228265 -0.013629 C 0.000000 6.889532 11.933018 0.532939 C 0.000000 -0.699458 1.211496 -0.013376 C 0.000000 -1.447268 2.506743 0.533035 C 0.000000 1.398915 0.000000 -0.015250 C 0.000000 2.894537 0.000000 0.533037 C 0.000000 1.326385 9.202460 -0.018606 C 0.000000 0.295956 8.269651 -0.140263 C 0.000000 2.751978 8.743275 0.562158 C 0.000000 -1.030428 8.689848 -0.018361 C 0.000000 -1.323050 10.048630 -0.141713 C 0.000000 -2.140890 7.684841 0.562257 C 0.000000 -0.295956 10.987214 -0.017367 C 0.000000 1.027094 10.561241 -0.139358 C 0.000000 -0.611087 12.451406 0.561530 C 0.000000 9.663185 5.237301 -0.018614 C 0.000000 8.632756 6.170110 -0.140459 C 0.000000 11.088778 5.696486 0.562320 C 0.000000 7.306372 5.749913 -0.018371 C 0.000000 7.013750 4.391131 -0.141614 C 0.000000 6.195910 6.754920 0.562089 C 0.000000 8.040844 3.452547 -0.017370 C 0.000000 9.363894 3.878520 -0.139264 C 0.000000 7.725713 1.988355 0.561541 C 0.000000 -7.648180 13.247037 -0.116453 C 0.000000 15.296361 0.000000 -0.115393 C 0.000000 0.688620 1.192724 -0.116339 C 6.438202 5.633176 9.756947 0.107114 C 6.438202 -2.703624 4.682814 0.107082 C 6.438202 5.407248 0.000000 0.107519 C 4.950798 5.633176 9.756947 0.107118 C 4.950798 -2.703624 4.682814 0.107088 C 4.950798 5.407248 0.000000 0.107529 N 9.237618 5.633176 9.756947 -0.141785 N 9.237618 -2.703624 4.682814 -0.142977 N 9.237618 5.407248 0.000000 -0.140162 N 2.151382 5.633176 9.756947 -0.141785 N 2.151382 -2.703624 4.682814 -0.142976 N 2.151382 5.407248 0.000000 -0.140162 O 0.000000 3.634845 9.608217 -0.515436 O 0.000000 7.533966 10.848592 -0.470419 O 0.000000 2.944558 7.520228 -0.454892 O 0.000000 -1.833262 6.487785 -0.516760 O 0.000000 13.964974 2.490859 -0.471262 O 0.000000 -3.296371 8.129585 -0.455341 O 0.000000 -1.801582 12.783520 -0.512448 O 0.000000 3.511460 1.100310 -0.465894 O 0.000000 0.351813 13.229709 -0.464561 O 0.000000 11.971645 4.831544 -0.516283 O 0.000000 -0.802834 3.591169 -0.471624 O 0.000000 11.281358 6.919533 -0.454362 O 0.000000 6.503538 7.951976 -0.515902 O 0.000000 5.628174 11.948902 -0.469990 O 0.000000 5.040429 6.310176 -0.456003 O 0.000000 6.535218 1.656241 -0.512466 O 0.000000 -4.825340 13.339451 -0.465955 O 0.000000 8.688613 1.210052 -0.464600 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 Co 0.000000 5.649433 9.785104 0.710087 139.292015 0.25299174E+04 0.85534928E+05 20.831996 15.722643 0.805409 2.087277 0.994242 50.203637 134.598301 0.494416 0.366417 -1.186708 -0.000000 0.008218 0.014178 0.016388 -0.000000 0.000000 -0.043584 -0.225859 0.122113 -0.133281 0.015924 0.117358 27.948543 32.357104 0.000000 -0.000000 22.048180 6.397232 29.440347 -0.483943 2 Co 0.000000 -2.687367 4.654657 0.714282 138.963730 0.25223924E+04 0.85211499E+05 20.793127 15.693341 0.807608 2.088742 0.994222 50.105355 134.251982 0.495189 0.366142 -1.187008 0.000000 0.007945 -0.013665 0.015806 -0.000000 -0.000000 0.044677 -0.231553 0.124773 -0.136572 0.016241 0.120331 27.897842 32.300454 0.000000 0.000000 22.008244 -6.384288 29.384829 0.507239 3 Co 0.000000 5.374735 0.000000 0.713570 139.180432 0.25300339E+04 0.85517403E+05 20.787213 15.697780 0.802431 2.087367 0.994167 50.142177 134.301460 0.496131 0.365243 -1.187972 0.000000 -0.015734 -0.000002 0.015734 -0.000000 -0.000000 0.000038 -0.151048 0.346969 -0.133352 0.017696 0.115656 27.872217 32.241731 0.000000 -0.000000 33.058887 0.000001 18.316034 0.000826 4 H 6.740010 3.916629 10.751846 0.131134 1.035871 0.73209239E+01 0.68763532E+02 1.557133 1.480868 -0.848038 2.486962 0.999486 3.064222 7.808391 0.580518 1.123306 -0.748726 -0.015861 -0.026407 0.019765 0.036600 -0.000793 -0.002838 -0.014747 -0.002385 -0.026197 -0.018345 0.003484 0.014861 1.575104 1.712182 0.230086 -0.154908 1.636848 -0.264690 1.376282 0.000089 5 H 9.040588 3.904957 10.532362 0.103383 1.173591 0.82079398E+01 0.80291346E+02 1.779585 1.629433 -0.858339 2.472665 0.999252 3.340608 9.035580 0.516180 1.213026 -0.725696 0.024140 -0.041410 0.013255 0.049732 -0.001494 0.002712 -0.013733 -0.015240 -0.027187 -0.016054 -0.003132 0.019187 1.871225 2.003579 -0.567286 0.158251 2.145739 -0.263745 1.464356 0.000059 6 H 6.740010 -0.983742 5.671938 0.131028 1.036853 0.73301914E+01 0.68876170E+02 1.558461 1.482078 -0.848726 2.486530 0.999481 3.066112 7.816072 0.580089 1.123720 -0.748616 -0.015861 0.030291 0.012996 0.036579 -0.002061 0.002111 0.013594 -0.004420 -0.032377 -0.018379 0.003498 0.014881 1.576478 1.713911 -0.249468 -0.121930 1.672025 0.245432 1.343499 0.000140 7 H 9.040588 -1.167986 5.791788 0.103132 1.175154 0.82215068E+01 0.80458962E+02 1.781232 1.630826 -0.859667 2.471842 0.999241 3.343457 9.045868 0.515927 1.213095 -0.725670 0.024119 0.032124 0.029238 0.049685 0.003075 -0.000072 0.016060 -0.011198 -0.015105 -0.016059 -0.003121 0.019180 1.873047 2.005753 0.421274 0.412763 1.864807 0.427467 1.748582 0.000088 8 H 6.740010 -2.932886 12.455738 0.131442 1.032970 0.72943083E+01 0.68446182E+02 1.553915 1.477945 -0.845489 2.488560 0.999506 3.058534 7.788206 0.581269 1.122958 -0.748839 -0.015885 -0.003853 -0.032839 0.036682 0.002853 0.000776 0.001166 0.021024 0.044260 -0.018303 0.003441 0.014862 1.571778 1.708115 0.019049 0.276060 1.210025 0.019468 1.797193 -0.000028 9 H 9.040588 -2.736971 12.555372 0.103699 1.172408 0.81975719E+01 0.80161014E+02 1.778163 1.628246 -0.858087 2.473007 0.999260 3.337582 9.024453 0.516466 1.212791 -0.725763 0.024013 0.009372 -0.042621 0.049810 -0.001620 -0.002637 -0.002310 0.012279 0.056363 -0.015945 -0.003281 0.019227 1.869591 2.001446 0.146394 -0.569664 1.405293 -0.163018 2.202035 -0.000024 10 H 4.648990 3.916629 10.751846 0.131136 1.035869 0.73209009E+01 0.68763263E+02 1.557130 1.480866 -0.848036 2.486963 0.999486 3.064218 7.808378 0.580519 1.123306 -0.748726 0.015861 -0.026407 0.019765 0.036599 0.000793 0.002838 -0.014747 -0.002385 -0.026197 -0.018345 0.003484 0.014861 1.575101 1.712178 -0.230085 0.154908 1.636845 -0.264689 1.376279 0.000089 11 H 2.348412 3.904957 10.532362 0.103383 1.173591 0.82079358E+01 0.80291298E+02 1.779584 1.629432 -0.858339 2.472665 0.999252 3.340607 9.035577 0.516180 1.213026 -0.725696 -0.024140 -0.041410 0.013255 0.049732 0.001494 -0.002712 -0.013733 -0.015240 -0.027187 -0.016054 -0.003132 0.019187 1.871224 2.003579 0.567286 -0.158251 2.145739 -0.263745 1.464356 0.000059 12 H 4.648990 -0.983742 5.671938 0.131028 1.036853 0.73301917E+01 0.68876178E+02 1.558461 1.482079 -0.848726 2.486530 0.999481 3.066112 7.816074 0.580088 1.123721 -0.748615 0.015861 0.030291 0.012996 0.036579 0.002061 -0.002111 0.013594 -0.004420 -0.032377 -0.018379 0.003498 0.014881 1.576479 1.713912 0.249468 0.121930 1.672025 0.245432 1.343500 0.000140 13 H 2.348412 -1.167986 5.791788 0.103132 1.175154 0.82215098E+01 0.80459005E+02 1.781233 1.630827 -0.859667 2.471842 0.999241 3.343458 9.045874 0.515926 1.213096 -0.725670 -0.024119 0.032124 0.029238 0.049685 -0.003075 0.000072 0.016060 -0.011198 -0.015105 -0.016059 -0.003121 0.019180 1.873048 2.005755 -0.421275 -0.412763 1.864808 0.427468 1.748582 0.000088 14 H 4.648990 -2.932886 12.455738 0.131447 1.032963 0.72942440E+01 0.68445427E+02 1.553906 1.477938 -0.845484 2.488563 0.999506 3.058523 7.788169 0.581271 1.122957 -0.748839 0.015885 -0.003853 -0.032839 0.036682 -0.002853 -0.000776 0.001166 0.021024 0.044260 -0.018303 0.003441 0.014862 1.571769 1.708105 -0.019049 -0.276057 1.210020 0.019468 1.797182 -0.000028 15 H 2.348412 -2.736971 12.555372 0.103699 1.172409 0.81975746E+01 0.80161048E+02 1.778163 1.628246 -0.858086 2.473008 0.999260 3.337583 9.024456 0.516466 1.212791 -0.725764 -0.024013 0.009372 -0.042621 0.049810 0.001620 0.002637 -0.002310 0.012279 0.056363 -0.015945 -0.003281 0.019227 1.869592 2.001446 -0.146395 0.569664 1.405293 -0.163018 2.202035 -0.000024 16 H 4.648990 12.253429 3.687915 0.131052 1.036327 0.73250703E+01 0.68812972E+02 1.557645 1.481330 -0.848388 2.486733 0.999483 3.065089 7.811476 0.580396 1.123370 -0.748707 0.015854 -0.026394 -0.019761 0.036585 0.000798 -0.002836 0.014750 -0.002379 -0.026209 -0.018352 0.003490 0.014862 1.575633 1.712834 -0.230185 -0.154978 1.637374 0.264807 1.376692 0.000119 17 H 2.348412 12.241757 3.907399 0.103234 1.174127 0.82125007E+01 0.80347201E+02 1.780101 1.629863 -0.858627 2.472432 0.999249 3.341666 9.039104 0.516123 1.212992 -0.725700 -0.024129 -0.041394 -0.013254 0.049713 0.001495 0.002711 0.013733 -0.015250 -0.027199 -0.016056 -0.003135 0.019191 1.871798 2.004257 0.567554 0.158323 2.146407 0.263856 1.464732 0.000099 18 H 4.648990 7.353058 8.767823 0.131113 1.036351 0.73255981E+01 0.68821051E+02 1.557855 1.481533 -0.848383 2.486755 0.999483 3.065192 7.812613 0.580252 1.123598 -0.748649 0.015868 0.030300 -0.013007 0.036594 0.002065 0.002108 -0.013593 -0.004427 -0.032363 -0.018374 0.003491 0.014883 1.575851 1.713148 0.249332 -0.121866 1.671376 -0.245299 1.343030 0.000120 19 H 2.348412 7.168814 8.647973 0.103277 1.174683 0.82174991E+01 0.80409810E+02 1.780773 1.630443 -0.859444 2.472039 0.999244 3.342501 9.042676 0.515981 1.213118 -0.725668 -0.024129 0.032129 -0.029252 0.049701 -0.003074 -0.000074 -0.016056 -0.011195 -0.015118 -0.016058 -0.003117 0.019175 1.872538 2.005149 -0.421100 0.412588 1.864324 -0.427308 1.748141 0.000062 20 H 4.648990 5.403914 1.984023 0.131454 1.032943 0.72940498E+01 0.68443044E+02 1.553876 1.477909 -0.845462 2.488574 0.999506 3.058479 7.787986 0.581283 1.122944 -0.748842 0.015884 -0.003855 0.032838 0.036681 -0.002853 0.000775 -0.001167 0.021021 0.044253 -0.018300 0.003441 0.014860 1.571737 1.708062 -0.019049 0.276052 1.210000 -0.019468 1.797150 -0.000052 21 H 2.348412 5.599829 1.884389 0.103718 1.172323 0.81968327E+01 0.80151845E+02 1.778065 1.628163 -0.858019 2.473046 0.999260 3.337440 9.023910 0.516485 1.212777 -0.725767 -0.024014 0.009370 0.042623 0.049811 0.001620 -0.002638 0.002309 0.012276 0.056363 -0.015944 -0.003283 0.019227 1.869483 2.001320 -0.146382 -0.569617 1.405226 0.163004 2.201904 -0.000057 22 H 6.740010 12.253429 3.687915 0.131053 1.036325 0.73250544E+01 0.68812787E+02 1.557643 1.481328 -0.848385 2.486734 0.999483 3.065086 7.811467 0.580397 1.123370 -0.748707 -0.015854 -0.026394 -0.019761 0.036585 -0.000798 0.002836 0.014750 -0.002379 -0.026209 -0.018352 0.003490 0.014862 1.575631 1.712831 0.230184 0.154977 1.637372 0.264806 1.376691 0.000119 23 H 9.040588 12.241757 3.907399 0.103234 1.174127 0.82125062E+01 0.80347272E+02 1.780102 1.629864 -0.858627 2.472432 0.999249 3.341667 9.039109 0.516122 1.212992 -0.725700 0.024129 -0.041394 -0.013254 0.049713 -0.001495 -0.002711 0.013733 -0.015250 -0.027199 -0.016056 -0.003135 0.019191 1.871800 2.004258 -0.567555 -0.158323 2.146408 0.263856 1.464732 0.000098 24 H 6.740010 7.353058 8.767823 0.131113 1.036352 0.73256068E+01 0.68821155E+02 1.557856 1.481534 -0.848384 2.486754 0.999483 3.065193 7.812617 0.580252 1.123598 -0.748649 -0.015868 0.030300 -0.013007 0.036594 -0.002065 -0.002108 -0.013593 -0.004427 -0.032364 -0.018374 0.003491 0.014883 1.575853 1.713149 -0.249333 0.121866 1.671378 -0.245299 1.343031 0.000119 25 H 9.040588 7.168814 8.647973 0.103277 1.174684 0.82175005E+01 0.80409832E+02 1.780773 1.630444 -0.859445 2.472038 0.999244 3.342501 9.042678 0.515981 1.213118 -0.725668 0.024129 0.032129 -0.029252 0.049701 0.003074 0.000074 -0.016056 -0.011195 -0.015118 -0.016058 -0.003117 0.019175 1.872539 2.005150 0.421100 -0.412589 1.864324 -0.427308 1.748142 0.000062 26 H 6.740010 5.403914 1.984023 0.131459 1.032937 0.72939917E+01 0.68442353E+02 1.553867 1.477902 -0.845455 2.488578 0.999506 3.058470 7.787951 0.581285 1.122941 -0.748843 -0.015884 -0.003855 0.032838 0.036681 0.002853 -0.000775 -0.001167 0.021021 0.044253 -0.018300 0.003441 0.014859 1.571729 1.708052 0.019048 -0.276050 1.209994 -0.019468 1.797140 -0.000052 27 H 9.040588 5.599829 1.884389 0.103718 1.172324 0.81968405E+01 0.80151934E+02 1.778065 1.628163 -0.858020 2.473046 0.999260 3.337442 9.023914 0.516485 1.212777 -0.725767 0.024014 0.009370 0.042623 0.049811 -0.001620 0.002638 0.002309 0.012276 0.056363 -0.015944 -0.003283 0.019227 1.869484 2.001320 0.146382 0.569617 1.405226 0.163004 2.201905 -0.000057 28 H 0.000000 0.492705 7.359946 0.127015 1.166027 0.86242246E+01 0.86098800E+02 1.808101 1.699092 -1.340203 2.247183 0.995394 3.584361 10.053132 0.488747 1.255292 -0.713781 -0.000000 0.008371 -0.040957 0.041803 0.000000 -0.000000 -0.003368 0.008548 0.048748 -0.012789 -0.003851 0.016640 1.872618 1.410738 -0.000000 -0.000000 1.800253 0.000307 2.406862 0.000374 29 H 0.000000 -2.209252 10.333093 0.126685 1.168693 0.86493018E+01 0.86409944E+02 1.810546 1.701306 -1.343200 2.245502 0.995344 3.588986 10.068918 0.488549 1.254917 -0.713850 0.000000 -0.039580 0.013164 0.041712 -0.000000 0.000000 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12.783520 -0.512448 44.421017 0.57711109E+03 0.14127910E+05 10.063468 7.474721 0.148614 2.098061 0.996902 27.520603 73.109939 0.689169 0.363046 -1.135283 0.000000 0.056031 0.024392 0.061110 -0.000000 -0.000000 -0.026960 -0.011953 -0.028344 -0.028155 -0.001253 0.029407 12.844218 7.558676 -0.000000 0.000000 16.738489 -8.358778 14.235489 -0.000627 107 O 0.000000 3.511460 1.100310 -0.465894 28.638014 0.43063802E+03 0.97885512E+04 7.402511 6.369820 0.553455 2.240116 0.998997 26.231108 66.932702 0.762653 0.353324 -1.144134 0.000000 -0.012295 -0.009459 0.015513 -0.000000 -0.000000 0.037667 -0.038404 0.021259 -0.026537 -0.022745 0.049282 8.454988 5.283658 -0.000000 0.000000 12.268725 2.281843 7.812582 -0.000961 108 O 0.000000 0.351813 13.229709 -0.464561 28.443160 0.41705739E+03 0.94030601E+04 7.337095 6.270281 0.613507 2.254018 0.999050 26.231699 66.635707 0.768464 0.353516 -1.144120 0.000000 -0.028073 0.045390 0.053370 0.000000 0.000000 0.056174 0.016337 0.064275 -0.058408 -0.002544 0.060951 8.168011 4.635831 -0.000000 -0.000000 8.302823 2.191596 11.565378 -0.003544 109 O 0.000000 11.971645 4.831544 -0.516283 44.552966 0.57900871E+03 0.14186658E+05 10.084971 7.488100 0.143393 2.096079 0.996873 27.558825 73.254279 0.688370 0.363153 -1.135147 -0.000000 -0.006432 0.057039 0.057401 0.000000 -0.000000 -0.025747 -0.014541 -0.051596 -0.031263 0.001329 0.029934 12.876653 7.577973 -0.000000 0.000000 22.165332 -5.273745 8.886653 -0.003607 110 O 0.000000 -0.802834 3.591169 -0.471624 28.829501 0.43416798E+03 0.98895213E+04 7.435530 6.395906 0.552045 2.237894 0.998999 26.324719 67.254776 0.761046 0.353328 -1.144065 0.000000 -0.003678 -0.014359 0.014823 -0.000000 -0.000000 0.016313 0.004929 0.141596 -0.029532 -0.021135 0.050667 8.496139 5.306261 -0.000000 0.000000 6.983391 -0.798260 13.198766 -0.002576 111 O 0.000000 11.281358 6.919533 -0.454362 28.175390 0.41236916E+03 0.92706522E+04 7.291262 6.235265 0.656763 2.270209 0.999178 26.100633 66.196581 0.770597 0.353553 -1.144147 0.000000 0.052132 -0.005466 0.052417 -0.000000 0.000000 0.042962 0.020576 0.110104 -0.049942 -0.008063 0.058004 8.111958 4.611347 0.000000 0.000000 8.780720 2.481800 10.943807 -0.082746 112 O 0.000000 6.503538 7.951976 -0.515902 44.557543 0.57902820E+03 0.14187193E+05 10.084828 7.487505 0.146630 2.096935 0.996893 27.561810 73.261318 0.688499 0.363083 -1.135207 -0.000000 -0.047135 -0.034121 0.058189 -0.000000 -0.000000 -0.001944 0.032461 0.089086 -0.031140 0.001383 0.029757 12.877105 7.577720 0.000000 -0.000000 7.638287 -3.111959 23.415310 0.001638 113 O 0.000000 5.628174 11.948902 -0.469990 28.763485 0.43296181E+03 0.98548726E+04 7.423368 6.386410 0.555623 2.239584 0.999010 26.294724 67.146631 0.761745 0.353261 -1.144156 0.000000 0.014066 0.003996 0.014622 -0.000000 -0.000000 0.023377 -0.064067 -0.064706 -0.029161 -0.021249 0.050410 8.480635 5.298064 0.000000 0.000000 10.933887 3.081808 9.209954 -0.000616 114 O 0.000000 5.040429 6.310176 -0.456003 28.235637 0.41343720E+03 0.93009218E+04 7.302087 6.243669 0.654838 2.269137 0.999174 26.128652 66.295677 0.769996 0.353591 -1.144087 0.000000 -0.021389 0.047928 0.052484 0.000000 -0.000000 0.007322 -0.065184 -0.150793 -0.050758 -0.007460 0.058219 8.125077 4.617147 -0.000000 0.000000 12.574306 -0.306797 7.183777 0.077234 115 O 0.000000 6.535218 1.656241 -0.512466 44.421311 0.57711771E+03 0.14128120E+05 10.063530 7.474785 0.148622 2.098059 0.996903 27.520727 73.110528 0.689163 0.363048 -1.135281 -0.000000 0.056030 -0.024392 0.061109 0.000000 -0.000000 0.026963 -0.011957 -0.028308 -0.028151 -0.001260 0.029411 12.844244 7.558679 0.000000 0.000000 16.738597 8.358730 14.235456 0.000153 116 O 0.000000 -4.825340 13.339451 -0.465955 28.641064 0.43069253E+03 0.97901222E+04 7.403106 6.370273 0.553262 2.240030 0.998997 26.232374 66.937565 0.762615 0.353330 -1.144127 0.000000 -0.012286 0.009485 0.015521 0.000000 -0.000000 -0.037671 -0.038430 0.021228 -0.026539 -0.022753 0.049292 8.455775 5.284057 0.000000 -0.000000 12.270080 -2.282153 7.813187 0.000182 117 O 0.000000 8.688613 1.210052 -0.464600 28.443587 0.41706587E+03 0.94033012E+04 7.337178 6.270356 0.613549 2.254030 0.999050 26.231879 66.636389 0.768457 0.353518 -1.144118 0.000000 -0.028057 -0.045385 0.053357 0.000000 -0.000000 -0.056180 0.016338 0.064253 -0.058413 -0.002540 0.060953 8.168077 4.635881 0.000000 -0.000000 8.302987 -2.191554 11.565362 0.002723 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 0.009213 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= 297146 The rms potential error without charges in kcal/mol is= 8.40241 The rms potential error with partial charges in kcal/mol is= 0.82468 The RRMSE value at monopole order= 0.09815 The rms potential error with partial charges and cloud penetration in kcal/mol is= 0.82766 The RRMSE value at monopole order with cloud penetration is= 0.09850 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.25553 The RRMSE value at dipole order= 0.03041 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.23515 The RRMSE value at dipole order with cloud penetration= 0.02799 ****************************************************** 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.