46 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 8.884000 0.000000 0.000000 }, { 4.441999 9.272870 0.000000 }, { 4.441999 0.029413 9.272823 }] La 4.441999 5.046201 0.408468 1.832601 La 8.883999 8.877811 4.227944 1.832598 H 3.477197 3.361261 3.751784 0.086763 H 9.848801 8.413569 7.985755 0.086030 H 9.848801 5.539856 5.923479 0.086763 H 3.477197 1.289880 0.884627 0.086030 H 11.104999 3.620496 5.670331 0.140339 H 6.662999 1.060058 8.238903 0.140303 C 11.848590 4.129507 3.865005 0.184691 C 10.361407 8.529226 8.753638 0.185708 C 10.361408 5.424198 5.155597 0.184690 C 2.964591 0.521635 0.771406 0.185708 C 11.104999 7.180059 2.099460 0.206341 C 11.104999 6.142481 3.140334 0.330001 C 11.104999 4.276781 5.011961 -0.151667 C 6.662999 6.743953 2.536952 0.207629 C 6.662999 7.781531 1.496077 0.330034 C 6.662999 0.403773 8.897274 -0.151802 C 7.222691 2.325571 2.318206 0.075783 C 5.729291 2.325571 2.318206 0.667993 C 14.987307 6.976712 6.954617 0.075782 C 7.596707 6.976712 6.954617 0.667992 N 11.866980 7.136218 1.023998 -0.343192 N 11.562525 8.264066 0.348009 -0.017253 N 11.853298 5.069593 2.901281 -0.364608 N 7.968414 2.950838 1.411324 -0.301534 N 9.229765 2.696438 1.776858 -0.146134 N 5.901018 5.668357 2.496522 -0.343780 N 6.205473 4.995949 3.626508 -0.017265 N 5.914700 7.539075 0.423953 -0.364656 N 14.241584 6.071818 7.582758 -0.303575 N 12.980233 6.436544 7.327199 -0.143090 N 10.343018 8.255655 2.139889 -0.343194 N 10.647473 8.928063 1.009903 -0.017226 N 10.356700 6.384936 4.212458 -0.364608 N 14.241584 7.881606 6.326476 -0.301539 N 12.980233 7.516881 6.582035 -0.146095 N 7.424980 6.787794 3.612414 -0.343786 N 7.120525 5.659946 4.288402 -0.017206 N 7.411298 8.854418 1.735131 -0.364656 N 7.968414 1.700303 3.225088 -0.303580 N 9.229765 1.954704 2.859553 -0.143052 O 5.146501 2.982808 1.433578 -0.650478 O 8.179497 6.094174 7.614657 -0.649663 O 8.179497 7.859250 6.294578 -0.650476 O 5.146501 1.668334 3.202833 -0.649663 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 La 4.441999 5.046201 0.408468 1.832601 230.325242 0.61862858E+04 0.25674332E+06 26.833581 23.120464 1.805245 2.116405 0.998737 107.756227 301.280708 0.455452 0.324037 -1.246631 -0.000849 -0.159006 -0.158121 0.224245 0.099925 -0.100515 0.164601 0.331758 -0.332955 -0.312887 0.053916 0.258972 29.598623 25.572547 -5.649268 5.665963 31.597366 -5.054720 31.625958 -0.000017 2 La 8.883999 8.877811 4.227944 1.832598 230.326284 0.61863188E+04 0.25674506E+06 26.833673 23.120535 1.805236 2.116402 0.998737 107.756386 301.281456 0.455451 0.324037 -1.246631 0.000847 0.158624 0.158502 0.224244 -0.100193 0.100242 0.164600 0.331317 -0.334283 -0.312886 0.053915 0.258971 29.598737 25.572639 5.648040 -5.667225 31.594013 -5.054708 31.629558 0.000050 3 H 3.477197 3.361261 3.751784 0.086763 1.158515 0.79706496E+01 0.79179532E+02 1.901125 1.703978 -1.224660 2.288109 0.994138 3.888406 11.415204 0.451358 1.366047 -0.688630 0.025607 -0.035910 -0.002522 0.044177 -0.009211 -0.003555 -0.007551 -0.010138 0.020539 -0.016103 0.003482 0.012620 2.019345 2.040438 -0.679111 -0.202104 2.494334 0.237102 1.523263 0.000000 4 H 9.848801 8.413569 7.985755 0.086030 1.158068 0.79664892E+01 0.79128815E+02 1.900977 1.703805 -1.226125 2.287717 0.994095 3.887685 11.412854 0.451268 1.366483 -0.688567 -0.025681 -0.002745 -0.036125 0.044408 0.003625 0.009237 -0.007609 -0.015020 0.005098 -0.016096 0.003508 0.012588 2.019207 2.040280 0.204222 0.678529 1.524589 0.240176 2.492752 0.000000 5 H 9.848801 5.539856 5.923479 0.086763 1.158516 0.79706637E+01 0.79179718E+02 1.901128 1.703980 -1.224665 2.288107 0.994137 3.888412 11.415230 0.451357 1.366048 -0.688630 -0.025607 0.002636 0.035902 0.044177 -0.003585 -0.009199 -0.007568 -0.015291 0.005083 -0.016103 0.003482 0.012621 2.019348 2.040441 -0.204258 -0.678467 1.524779 0.240178 2.492823 0.000000 6 H 3.477197 1.289880 0.884627 0.086030 1.158068 0.79664806E+01 0.79128721E+02 1.900977 1.703805 -1.226126 2.287717 0.994095 3.887685 11.412859 0.451267 1.366484 -0.688567 0.025680 0.036133 0.002631 0.044408 0.009248 0.003596 -0.007593 -0.010011 0.020125 -0.016096 0.003508 0.012588 2.019207 2.040280 0.679174 0.202069 2.494266 0.237100 1.523076 0.000001 7 H 11.104999 3.620496 5.670331 0.140339 0.989820 0.69691479E+01 0.65329714E+02 1.581477 1.502538 -0.737389 2.547612 0.999874 3.044176 8.015521 0.537864 1.214794 -0.726669 0.000000 -0.027141 0.027228 0.038445 -0.008854 -0.008826 -0.011432 -0.006212 0.006358 -0.019524 0.006010 0.013515 1.603668 1.302702 -0.014880 -0.014832 1.752856 -0.408382 1.755446 -0.000000 8 H 6.662999 1.060058 8.238903 0.140303 0.989683 0.69677840E+01 0.65313578E+02 1.581396 1.502446 -0.738337 2.547285 0.999871 3.043501 8.013476 0.537852 1.214883 -0.726657 -0.000000 0.027173 -0.027259 0.038489 0.009082 0.009053 -0.011370 -0.006157 0.006302 -0.019800 0.006365 0.013435 1.603592 1.302600 0.014867 0.014820 1.752792 -0.408432 1.755384 0.000000 9 C 11.848590 4.129507 3.865005 0.184691 25.205823 0.33359560E+03 0.74484764E+04 7.958681 6.441438 -0.451529 1.892305 0.996789 26.077396 76.633498 0.588142 0.466419 -1.019441 -0.007245 0.047146 -0.028613 0.055623 0.025121 0.048290 0.012188 0.021243 -0.065843 -0.053395 -0.011347 0.064741 8.682188 7.686903 -2.547893 -2.163388 10.176287 -0.503783 8.183373 -0.000001 10 C 10.361407 8.529226 8.753638 0.185708 25.188707 0.33331758E+03 0.74401715E+04 7.953089 6.437129 -0.455187 1.891197 0.996671 26.061864 76.558703 0.588605 0.466184 -1.019644 0.006358 -0.028602 0.046315 0.054805 -0.048145 -0.024655 0.012283 0.043951 0.001894 -0.053431 -0.010952 0.064382 8.675990 7.681230 2.169270 2.539289 8.174052 -0.497268 10.172688 -0.000000 11 C 10.361408 5.424198 5.155597 0.184690 25.205894 0.33359680E+03 0.74485123E+04 7.958704 6.441455 -0.451539 1.892302 0.996789 26.077463 76.633816 0.588140 0.466420 -1.019440 0.007246 0.028464 -0.047236 0.055623 0.048368 0.024968 0.012259 0.043464 0.000833 -0.053395 -0.011345 0.064740 8.682213 7.686924 -2.171469 -2.541027 8.180218 -0.497448 10.179495 -0.000001 12 C 2.964591 0.521635 0.771406 0.185708 25.188730 0.33331793E+03 0.74401824E+04 7.953098 6.437135 -0.455191 1.891195 0.996671 26.061888 76.558826 0.588604 0.466185 -1.019644 -0.006358 -0.046224 0.028749 0.054805 -0.024808 -0.048066 0.012210 0.020949 -0.067108 -0.053431 -0.010951 0.064382 8.676001 7.681240 2.546160 2.161210 10.169528 -0.503595 8.177234 -0.000001 13 C 11.104999 7.180059 2.099460 0.206341 30.244240 0.34111233E+03 0.76270911E+04 8.809877 6.386193 -0.113715 1.983526 0.999518 26.024163 75.499272 0.610979 0.448351 -1.033848 -0.000000 0.043072 -0.043208 0.061009 0.062235 0.062037 0.011171 0.034367 -0.034508 -0.077319 -0.022638 0.099957 10.281386 6.845870 -1.554847 -1.549937 11.981687 -5.499691 12.016600 0.000003 14 C 11.104999 6.142481 3.140334 0.330001 28.473079 0.32379220E+03 0.71627316E+04 8.616989 6.366580 -0.271584 1.954719 0.998791 24.829828 72.195391 0.589816 0.469437 -1.019667 -0.000000 -0.042087 0.042221 0.059615 0.071329 0.071104 0.007622 0.078157 -0.078253 -0.089875 -0.033682 0.123557 9.922785 7.084617 -1.871063 -1.865138 11.329014 -4.051824 11.354723 0.000002 15 C 11.104999 4.276781 5.011961 -0.151667 27.961115 0.40732689E+03 0.94277784E+04 8.062715 6.787693 0.250080 2.084002 0.998903 28.137828 80.436790 0.623889 0.424163 -1.058607 0.000000 -0.003724 0.003736 0.005275 0.014360 0.014315 -0.016578 0.034770 -0.034556 -0.035197 0.005005 0.030191 8.522154 7.242875 -2.178854 -2.171954 9.160309 -0.467841 9.163277 0.000002 16 C 6.662999 6.743953 2.536952 0.207629 30.232567 0.34099700E+03 0.76237153E+04 8.806253 6.384108 -0.069202 1.995195 0.999359 26.020457 75.479635 0.611236 0.448210 -1.033950 0.000000 -0.043439 0.043577 0.061530 -0.062358 -0.062161 0.011059 0.036259 -0.036399 -0.077370 -0.023157 0.100527 10.276569 6.844075 1.554656 1.549702 11.975411 -5.495029 12.010221 0.000003 17 C 6.662999 7.781531 1.496077 0.330034 28.475695 0.32383384E+03 0.71643140E+04 8.619907 6.368771 -0.276315 1.953263 0.998794 24.832393 72.220367 0.589431 0.469700 -1.019463 0.000000 0.042476 -0.042611 0.060166 -0.071221 -0.070995 0.007973 0.077763 -0.077863 -0.089497 -0.033903 0.123400 9.925947 7.087293 1.872023 1.866093 11.332420 -4.052565 11.358127 0.000001 18 C 6.662999 0.403773 8.897274 -0.151802 27.951627 0.40716314E+03 0.94222219E+04 8.058132 6.784196 0.256814 2.086075 0.998925 28.131012 80.386936 0.624398 0.423896 -1.058865 -0.000000 0.003989 -0.004001 0.005650 -0.014862 -0.014815 -0.016152 0.035248 -0.035044 -0.035370 0.004420 0.030950 8.517201 7.238540 2.177199 2.170307 9.155045 -0.467918 9.158017 0.000001 19 C 7.222691 2.325571 2.318206 0.075783 32.976839 0.41715776E+03 0.98828360E+04 9.570397 7.175111 -0.649806 1.791711 0.997790 29.314325 89.718893 0.558646 0.462795 -1.017994 0.076772 0.000050 0.000550 0.076774 0.000111 0.000269 0.059332 -0.037132 -0.057191 -0.059330 -0.009034 0.068364 11.115061 20.166390 -0.000075 -0.000402 7.041154 -1.200274 6.137640 0.000006 20 C 5.729291 2.325571 2.318206 0.667993 23.556374 0.25104402E+03 0.53228470E+04 8.163714 5.999938 -0.866193 1.774509 0.997479 24.106393 73.543813 0.537201 0.537743 -0.964935 -0.106723 -0.000155 -0.000441 0.106724 -0.000046 0.000154 0.046694 -0.082740 0.069610 -0.052972 -0.020322 0.073295 9.475974 13.374410 -0.000393 -0.000118 8.651298 -2.181262 6.402216 -0.000003 21 C 14.987307 6.976712 6.954617 0.075782 32.976899 0.41715848E+03 0.98828580E+04 9.570409 7.175117 -0.649809 1.791710 0.997790 29.314365 89.719059 0.558646 0.462795 -1.017994 -0.076772 -0.000549 -0.000048 0.076774 0.000271 0.000111 0.059480 0.009653 0.083162 -0.059330 -0.009034 0.068364 11.115078 20.166428 -0.000376 -0.000081 6.130040 -1.197386 7.048765 0.000003 22 C 7.596707 6.976712 6.954617 0.667992 23.556408 0.25104435E+03 0.53228570E+04 8.163727 5.999945 -0.866196 1.774508 0.997479 24.106435 73.544014 0.537200 0.537744 -0.964934 0.106723 0.000443 0.000155 0.106724 0.000154 -0.000047 0.046713 -0.076471 0.088416 -0.052972 -0.020322 0.073294 9.475990 13.374440 -0.000117 -0.000397 6.388409 -2.174088 8.665122 -0.000003 23 N 11.866980 7.136218 1.023998 -0.343192 37.948080 0.62789602E+03 0.15959421E+05 9.525728 8.214497 -0.027113 1.979185 0.997122 30.735330 87.796968 0.597959 0.403000 -1.087964 -0.119897 0.164731 0.021252 0.204850 0.082837 0.040182 -0.017440 0.009315 0.142608 -0.116714 0.041613 0.075101 10.226161 9.723368 -1.978598 -3.110621 9.151647 -1.439318 11.803468 0.000002 24 N 11.562525 8.264066 0.348009 -0.017253 24.825158 0.38828370E+03 0.86900079E+04 6.993240 6.316453 0.689094 2.264741 0.999805 25.263213 66.169938 0.710242 0.385326 -1.108045 -0.096364 -0.117173 0.238443 0.282614 -0.033103 0.106238 0.063459 -0.031864 -0.288880 -0.177391 0.084605 0.092786 7.309636 6.679573 -1.341451 -1.731659 6.855195 -0.318087 8.394141 -0.000002 25 N 11.853298 5.069593 2.901281 -0.364608 40.429004 0.62949180E+03 0.15995586E+05 9.883238 8.211301 -0.045518 1.983309 0.996111 30.412942 86.606506 0.600110 0.401666 -1.089857 -0.079979 0.002133 0.179495 0.196519 0.006047 0.097154 -0.027122 -0.048987 -0.281427 -0.152070 0.067839 0.084231 10.702786 9.081385 -3.152563 -0.887346 14.121976 -2.846757 8.904996 0.000003 26 N 7.968414 2.950838 1.411324 -0.301534 35.558777 0.64043428E+03 0.16449014E+05 9.159330 8.336888 -0.044358 1.937904 0.999520 32.371788 94.641260 0.585971 0.406972 -1.079345 0.103934 -0.149871 0.216962 0.283436 0.052721 -0.066721 0.159476 0.031916 -0.305211 -0.231020 0.089950 0.141070 9.406711 12.858082 0.278157 -0.779784 7.943553 -1.832777 7.418498 -0.000012 27 N 9.229765 2.696438 1.776858 -0.146134 29.263916 0.50693936E+03 0.12222223E+05 7.899410 7.278349 0.396025 2.100161 0.999741 29.349703 81.837102 0.648292 0.391869 -1.094858 -0.285216 -0.090771 0.136956 0.329157 -0.086604 0.133235 0.078885 -0.225074 0.079713 -0.241754 0.091980 0.149773 8.102966 11.388892 0.242386 -0.458256 6.695826 -1.089084 6.224180 -0.000002 28 N 5.901018 5.668357 2.496522 -0.343780 37.980724 0.62858650E+03 0.15981777E+05 9.532483 8.220140 -0.024935 1.979545 0.997145 30.750371 87.860608 0.597615 0.403111 -1.087861 0.119209 0.021098 0.165387 0.204961 -0.040455 -0.083051 -0.018021 -0.065373 -0.077990 -0.116444 0.041949 0.074495 10.233543 9.731425 3.121068 1.970201 11.803545 -1.447207 9.165657 0.000002 29 N 6.205473 4.995949 3.626508 -0.017265 24.787582 0.38755144E+03 0.86688853E+04 6.984335 6.309082 0.686353 2.264450 0.999836 25.242399 66.081397 0.710948 0.385154 -1.108251 0.097042 0.237880 -0.118218 0.282806 -0.105450 0.033575 0.064582 0.128161 0.193999 -0.177576 0.085556 0.092019 7.299875 6.671409 1.733043 1.334106 8.379755 -0.322132 6.848460 -0.000002 30 N 5.914700 7.539075 0.423953 -0.364656 40.422259 0.62937803E+03 0.15991494E+05 9.881011 8.209676 -0.042132 1.984241 0.996127 30.410161 86.586870 0.600284 0.401580 -1.089948 0.079996 0.179367 0.002161 0.196409 -0.096561 -0.005992 -0.026884 0.115261 0.215180 -0.151427 0.067659 0.083768 10.700184 9.079342 0.896666 3.149392 8.884318 -2.828973 14.136892 0.000001 31 N 14.241584 6.071818 7.582758 -0.303575 35.655751 0.64276262E+03 0.16525024E+05 9.178956 8.354711 -0.045692 1.936816 0.999473 32.422467 94.858910 0.585020 0.407234 -1.079092 -0.103171 0.216038 -0.149820 0.282422 0.066090 -0.052665 0.160317 0.164563 0.101085 -0.230240 0.088534 0.141707 9.426818 12.885291 0.779653 -0.279968 7.421895 -1.835755 7.973267 -0.000010 32 N 12.980233 6.436544 7.327199 -0.143090 29.167979 0.50479691E+03 0.12156824E+05 7.879191 7.260539 0.395037 2.100417 0.999735 29.295199 81.620016 0.649457 0.391609 -1.095118 0.286185 0.137543 -0.091948 0.330567 -0.133638 0.087623 0.078422 -0.153330 0.297333 -0.242599 0.093178 0.149421 8.081612 11.355230 0.454249 -0.240958 6.203428 -1.084810 6.686177 -0.000002 33 N 10.343018 8.255655 2.139889 -0.343194 37.948328 0.62790116E+03 0.15959584E+05 9.525776 8.214537 -0.027113 1.979183 0.997122 30.735409 87.797272 0.597957 0.403001 -1.087963 0.119897 -0.021775 -0.164662 0.204849 0.040445 0.082709 -0.017680 -0.066534 -0.084943 -0.116714 0.041612 0.075102 10.226215 9.723430 -3.116899 -1.968750 11.794356 -1.447694 9.160858 -0.000001 34 N 10.647473 8.928063 1.009903 -0.017226 24.824353 0.38826728E+03 0.86895352E+04 6.993034 6.316274 0.689173 2.264773 0.999805 25.262810 66.168153 0.710261 0.385321 -1.108051 0.096365 -0.238071 0.117929 0.282615 0.106133 -0.033443 0.063966 0.128105 0.191028 -0.177393 0.084609 0.092784 7.309418 6.679384 -1.735837 -1.335917 8.391831 -0.322946 6.857038 -0.000002 35 N 10.356700 6.384936 4.212458 -0.364608 40.429180 0.62949525E+03 0.15995700E+05 9.883274 8.211328 -0.045529 1.983305 0.996111 30.413027 86.606883 0.600108 0.401667 -1.089856 0.079979 -0.179501 -0.001564 0.196519 0.097172 0.005739 -0.026598 0.116390 0.214709 -0.152070 0.067839 0.084231 10.702828 9.081414 -0.897348 -3.149745 8.887021 -2.830166 14.140048 0.000002 36 N 14.241584 7.881606 6.326476 -0.301539 35.559257 0.64044616E+03 0.16449399E+05 9.159429 8.336981 -0.044379 1.937896 0.999520 32.372013 94.642223 0.585966 0.406974 -1.079344 -0.103932 -0.216485 0.150560 0.283436 -0.066551 0.052932 0.159907 0.167549 0.101695 -0.231020 0.089947 0.141072 9.406810 12.858204 -0.778892 0.280624 7.406954 -1.831105 7.955273 -0.000012 37 N 12.980233 7.516881 6.582035 -0.146095 29.262803 0.50691438E+03 0.12221451E+05 7.899144 7.278115 0.396106 2.100193 0.999741 29.349109 81.834459 0.648311 0.391863 -1.094864 0.285217 -0.136669 0.091207 0.329159 0.132963 -0.087029 0.079111 -0.152895 0.296245 -0.241757 0.091987 0.149770 8.102685 11.388449 -0.457447 0.243810 6.217094 -1.087532 6.702510 -0.000002 38 N 7.424980 6.787794 3.612414 -0.343786 37.981283 0.62859814E+03 0.15982147E+05 9.532594 8.220233 -0.024943 1.979540 0.997146 30.750550 87.861319 0.597610 0.403113 -1.087860 -0.119209 -0.165452 -0.020575 0.204960 -0.083179 -0.040192 -0.017792 0.006423 0.137391 -0.116442 0.041947 0.074496 10.233666 9.731568 1.980157 3.114848 9.156627 -1.438788 11.812804 -0.000002 39 N 7.120525 5.659946 4.288402 -0.017206 24.785786 0.38751487E+03 0.86678326E+04 6.983873 6.308679 0.686530 2.264519 0.999836 25.241500 66.077392 0.710991 0.385141 -1.108264 -0.097044 0.117463 -0.238256 0.282809 0.033247 -0.105556 0.064070 -0.033331 -0.290473 -0.177580 0.085564 0.092016 7.299382 6.670984 1.339520 1.728650 6.846011 -0.317230 8.381152 -0.000002 40 N 7.411298 8.854418 1.735131 -0.364656 40.422344 0.62937953E+03 0.15991544E+05 9.881030 8.209689 -0.042139 1.984238 0.996127 30.410198 86.587043 0.600283 0.401580 -1.089948 -0.079996 -0.002730 -0.179359 0.196409 -0.006298 -0.096541 -0.027408 -0.049788 -0.279961 -0.151426 0.067658 0.083768 10.700208 9.079357 3.152229 0.886675 14.118934 -2.845587 8.902334 -0.000001 41 N 7.968414 1.700303 3.225088 -0.303580 35.656198 0.64277390E+03 0.16525390E+05 9.179048 8.354800 -0.045710 1.936808 0.999473 32.422671 94.859789 0.585016 0.407235 -1.079091 0.103169 0.149134 -0.216512 0.282422 -0.052455 0.066253 0.159892 0.030720 -0.300433 -0.230238 0.088530 0.141708 9.426910 12.885399 -0.277488 0.780528 7.961709 -1.837495 7.433622 -0.000012 42 N 9.229765 1.954704 2.859553 -0.143052 29.166906 0.50477292E+03 0.12156083E+05 7.878931 7.260311 0.395115 2.100448 0.999735 29.294631 81.617469 0.649475 0.391603 -1.095124 -0.286186 0.091513 -0.137836 0.330569 0.087201 -0.133919 0.078189 -0.225826 0.079840 -0.242603 0.093185 0.149418 8.081336 11.354792 -0.239490 0.454972 6.679079 -1.086287 6.210137 -0.000002 43 O 5.146501 2.982808 1.433578 -0.650478 44.767137 0.67344382E+03 0.17220841E+05 10.200525 8.173071 -0.092611 1.995425 0.993463 29.937019 82.621979 0.643951 0.371964 -1.122782 0.034536 -0.070723 0.044735 0.090530 -0.007725 0.026931 0.018493 -0.088142 0.136716 -0.074421 0.015461 0.058959 11.559506 11.136515 -3.480826 3.166178 14.438778 -3.353611 9.103225 -0.000006 44 O 8.179497 6.094174 7.614657 -0.649663 44.671673 0.67172619E+03 0.17164695E+05 10.183484 8.160493 -0.088807 1.997068 0.993443 29.906056 82.487346 0.644749 0.371768 -1.123013 -0.034918 0.044878 -0.071261 0.091167 -0.027221 0.008274 0.018109 -0.111786 0.065193 -0.074595 0.016265 0.058329 11.539133 11.116751 -3.149679 3.483004 9.068948 -3.330927 14.431701 -0.000005 45 O 8.179497 7.859250 6.294578 -0.650476 44.767063 0.67344197E+03 0.17220782E+05 10.200513 8.173059 -0.092610 1.995426 0.993463 29.936987 82.621862 0.643951 0.371964 -1.122782 -0.034536 -0.044510 0.070865 0.090530 0.026906 -0.007810 0.018415 -0.112546 0.063506 -0.074420 0.015462 0.058959 11.559494 11.136507 3.155117 -3.490856 9.081992 -3.336623 14.459985 -0.000006 46 O 5.146501 1.668334 3.202833 -0.649663 44.671589 0.67172446E+03 0.17164638E+05 10.183469 8.160480 -0.088798 1.997071 0.993443 29.906019 82.487184 0.644750 0.371768 -1.123013 0.034918 0.071119 -0.045103 0.091168 0.008188 -0.027247 0.018184 -0.088607 0.134737 -0.074595 0.016266 0.058330 11.539119 11.116734 3.472996 -3.160704 14.410504 -3.347867 9.090119 -0.000007 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is -0.000035 The total net atomic charge of the unit cell is 0.000001 Accuracy of reproducing the electrostatic potential in the unit cell: The inner radius (bohr) = 5.0000 The outer radius (bohr) = 12.0000 Valid grid points have density less than (e/(bohr^3)) = 0.0001 The number of valid grid points were= 6886 The rms potential error without charges in kcal/mol is= 13.96878 The rms potential error with partial charges in kcal/mol is= 1.06054 The RRMSE value at monopole order= 0.07592 The rms potential error with partial charges and cloud penetration in kcal/mol is= 1.05697 The RRMSE value at monopole order with cloud penetration is= 0.07567 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.42106 The RRMSE value at dipole order= 0.03014 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.41055 The RRMSE value at dipole order with cloud penetration= 0.02939 ****************************************************** 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.