54 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 6.718200 0.000000 0.000000 }, { -2.239402 15.102271 0.000000 }, { 2.239402 7.551131 13.078953 }] Co 4.397398 7.937072 5.493814 0.980634 Co -0.081403 8.340379 3.458337 0.980026 Co 2.157998 6.375951 4.126802 0.980121 Co 2.320802 14.716330 7.585139 0.980781 Co 6.799603 14.313023 9.620616 0.980013 Co 4.560202 16.277451 8.952151 0.980269 H 2.184826 11.084309 7.459188 0.151098 H 6.663627 16.019956 12.829014 0.150893 H 4.424225 18.202539 5.869703 0.150537 H 4.533374 11.569093 5.619765 0.151098 H 0.054573 6.633446 0.249939 0.150893 H 2.293975 4.450863 7.209250 0.150537 C 1.664165 9.225145 5.657563 0.638524 C 0.841455 10.312508 6.029790 -0.144991 C 6.199085 10.339466 5.648277 0.291050 C 1.297016 11.197803 7.092062 -0.185280 C 3.903565 7.838153 2.260959 0.639537 C 3.080854 7.616830 1.133160 -0.144866 C 1.720284 7.272951 1.300571 0.290003 C 5.775817 15.645269 12.914289 -0.184217 C 6.142966 5.590104 5.160432 0.638340 C 5.320255 4.724064 5.916003 -0.146037 C 3.959685 5.040985 6.130105 0.291509 C 3.536415 18.463732 6.151555 -0.183811 C 5.054035 13.428257 7.421390 0.638535 C 5.876745 12.340894 7.049163 -0.145024 C 0.519115 12.313936 7.430676 0.291041 C 5.421184 11.455599 5.986891 -0.185261 C 2.814635 14.815249 10.817994 0.639545 C 3.637346 15.036572 11.945793 -0.144901 C 4.997916 15.380451 11.778382 0.289995 C 0.942383 7.008133 0.164664 -0.184201 C 0.575234 17.063298 7.918521 0.638349 C 1.397945 17.929338 7.162950 -0.146072 C 2.758515 17.612417 6.948848 0.291501 C 3.181785 4.189670 6.927398 -0.183793 O 2.756075 9.050713 6.277505 -0.558499 O 1.177163 8.291372 4.957839 -0.573275 O 5.693003 9.380774 4.782188 -0.598725 O 4.995474 8.462255 2.102049 -0.558841 O 3.416563 7.699061 3.419492 -0.573740 O 1.214202 7.002243 2.563867 -0.598972 O 0.516675 5.140434 4.699399 -0.557433 O 5.655963 6.662969 4.701622 -0.573606 O 3.453603 6.270385 5.732897 -0.599819 O 3.962125 13.602689 6.801448 -0.558518 O 5.541037 14.362030 8.121114 -0.573346 O 1.025197 13.272628 8.296765 -0.598813 O 1.722726 14.191147 10.976904 -0.558843 O 3.301637 14.954341 9.659461 -0.573825 O 5.503998 15.651159 10.515086 -0.599066 O 6.201525 17.512968 8.379554 -0.557452 O 1.062237 15.990433 8.377331 -0.573679 O 3.264597 16.383017 7.346056 -0.599927 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 4.397398 7.937072 5.493814 0.980634 100.588554 0.19132878E+04 0.60502900E+05 16.397690 13.274530 0.644887 2.083289 0.997500 44.676414 116.970573 0.560817 0.345374 -1.200812 -0.005622 0.018652 0.015153 0.024681 0.020827 -0.031501 0.034248 -0.027920 0.058159 -0.060044 0.010740 0.049304 20.642024 23.829412 0.963239 -1.113152 26.897327 1.096273 11.199333 2.780815 2 Co -0.081403 8.340379 3.458337 0.980026 100.537901 0.19120604E+04 0.60451384E+05 16.388363 13.267012 0.653691 2.085768 0.997486 44.675454 116.936794 0.561210 0.345204 -1.201019 -0.005423 0.003858 -0.024298 0.025192 -0.037205 -0.002010 -0.024276 -0.009724 0.113040 -0.059640 0.009862 0.049778 20.630275 23.817649 -1.445926 -0.276948 14.166237 6.245575 23.906938 2.779986 3 Co 2.157998 6.375951 4.126802 0.980121 100.599433 0.19135462E+04 0.60512742E+05 16.398078 13.274799 0.650816 2.084864 0.997466 44.681475 116.983075 0.560854 0.345341 -1.200848 -0.005307 -0.022791 0.008814 0.025005 0.016268 0.034340 -0.010020 -0.068036 -0.064138 -0.060036 0.011549 0.048486 20.642542 23.829547 0.481905 1.393951 16.071786 -7.345038 22.026294 2.779267 4 Co 2.320802 14.716330 7.585139 0.980781 100.574392 0.19129608E+04 0.60489608E+05 16.395719 13.273011 0.645283 2.083432 0.997499 44.674445 116.960238 0.560877 0.345354 -1.200837 0.005629 -0.018645 -0.015130 0.024663 0.020834 -0.031540 0.034251 -0.027949 0.058044 -0.060077 0.010775 0.049302 20.639416 23.826130 0.963145 -1.113091 26.894083 1.096040 11.198035 2.780869 5 Co 6.799603 14.313023 9.620616 0.980013 100.537354 0.19120480E+04 0.60450755E+05 16.388044 13.266754 0.653864 2.085815 0.997486 44.676142 116.937488 0.561231 0.345193 -1.201032 0.005422 -0.003855 0.024289 0.025183 -0.037216 -0.002000 -0.024262 -0.009726 0.113061 -0.059649 0.009871 0.049777 20.629849 23.816987 -1.445911 -0.277069 14.166044 6.245539 23.906517 2.779920 6 Co 4.560202 16.277451 8.952151 0.980269 100.585451 0.19132245E+04 0.60499661E+05 16.396135 13.273306 0.651200 2.085003 0.997465 44.679529 116.972890 0.560913 0.345321 -1.200872 0.005313 0.022767 -0.008820 0.024987 0.016298 0.034366 -0.010054 -0.068008 -0.064103 -0.060067 0.011585 0.048482 20.639965 23.826350 0.481795 1.393840 16.069842 -7.344127 22.023705 2.779320 7 H 2.184826 11.084309 7.459188 0.151098 1.259076 0.96350822E+01 0.98565434E+02 1.903510 1.799425 -1.197691 2.332982 0.995324 3.441862 9.666517 0.475109 1.260211 -0.715455 0.036758 -0.005504 0.022158 0.043271 -0.000980 0.013383 0.004217 0.013412 0.013296 -0.012686 -0.005355 0.018041 1.955736 2.451256 -0.114700 0.267006 1.776104 0.160648 1.639849 -0.000027 8 H 6.663627 16.019956 12.829014 0.150893 1.265768 0.96987703E+01 0.99397236E+02 1.911693 1.806470 -1.212720 2.326314 0.995141 3.450079 9.703728 0.473666 1.261758 -0.715115 0.036515 0.022244 -0.006403 0.043234 0.012052 -0.005955 -0.007757 0.007094 -0.005801 -0.012563 -0.005462 0.018025 1.964492 2.464045 0.290866 -0.034382 1.540340 -0.021460 1.889090 -0.000027 9 H 4.424225 18.202539 5.869703 0.150537 1.269322 0.97322825E+01 0.99829714E+02 1.915568 1.809819 -1.212284 2.326166 0.995130 3.454251 9.720746 0.473123 1.262080 -0.715048 0.036736 -0.016576 -0.015950 0.043344 -0.011097 -0.007492 0.003660 -0.000054 -0.026990 -0.012470 -0.005459 0.017929 1.968630 2.470042 -0.175941 -0.235520 1.824072 -0.140735 1.611776 -0.000027 10 H 4.533374 11.569093 5.619765 0.151098 1.259087 0.96351748E+01 0.98566659E+02 1.903525 1.799437 -1.197693 2.332983 0.995324 3.441866 9.666555 0.475106 1.260217 -0.715454 -0.036758 0.005504 -0.022159 0.043272 -0.000982 0.013383 0.004216 0.013411 0.013292 -0.012686 -0.005355 0.018041 1.955752 2.451282 -0.114701 0.267012 1.776115 0.160649 1.639861 -0.000027 11 H 0.054573 6.633446 0.249939 0.150893 1.265791 0.96989804E+01 0.99399961E+02 1.911718 1.806492 -1.212734 2.326308 0.995141 3.450102 9.703831 0.473662 1.261761 -0.715114 -0.036516 -0.022244 0.006404 0.043234 0.012053 -0.005954 -0.007756 0.007095 -0.005803 -0.012564 -0.005461 0.018025 1.964519 2.464086 0.290874 -0.034385 1.540357 -0.021461 1.889113 -0.000027 12 H 2.293975 4.450863 7.209250 0.150537 1.269341 0.97324524E+01 0.99831924E+02 1.915590 1.809837 -1.212294 2.326162 0.995130 3.454266 9.720821 0.473120 1.262084 -0.715047 -0.036737 0.016576 0.015950 0.043345 -0.011097 -0.007493 0.003659 -0.000052 -0.026987 -0.012470 -0.005458 0.017929 1.968653 2.470079 -0.175948 -0.235524 1.824090 -0.140736 1.611790 -0.000027 13 C 1.664165 9.225145 5.657563 0.638524 24.489668 0.23216053E+03 0.47354950E+04 7.876103 5.458738 -0.073219 2.044499 0.999545 21.765536 61.175231 0.623881 0.481313 -1.011257 0.025572 -0.060564 -0.002080 0.065774 0.048560 -0.044810 -0.057117 -0.011431 0.151505 -0.074426 -0.036405 0.110830 10.205838 11.141192 -2.943320 0.617496 12.111877 4.415799 7.364446 0.001668 14 C 0.841455 10.312508 6.029790 -0.144991 47.860440 0.49280700E+03 0.11874877E+05 11.333277 7.328313 -0.048985 1.966610 0.999257 29.101194 82.865452 0.622001 0.408660 -1.076402 0.013408 0.039210 0.040267 0.057780 0.013620 0.012533 -0.000060 -0.049504 0.054499 -0.039886 0.016851 0.023036 16.059761 15.366664 -4.160759 0.158374 21.119936 9.271877 11.692682 0.010394 15 C 6.199085 10.339466 5.648277 0.291050 37.869486 0.37118167E+03 0.84095974E+04 10.029266 6.590683 -0.114879 1.970422 0.999385 25.838486 73.526391 0.616044 0.438839 -1.047683 -0.034275 -0.061472 -0.073401 0.101692 0.003762 0.032469 0.018543 -0.025869 0.089199 -0.042885 -0.007938 0.050823 13.881151 12.630861 -1.247410 1.157262 18.945962 8.041344 10.066629 0.008177 16 C 1.297016 11.197803 7.092062 -0.185280 45.568458 0.49993665E+03 0.12183214E+05 11.128804 7.485862 -0.122957 1.919944 0.998989 31.001856 91.031499 0.597942 0.420339 -1.060670 0.001741 -0.052243 -0.006261 0.052646 0.029697 0.020606 -0.007808 -0.000590 0.097923 -0.050943 0.010632 0.040311 15.332941 12.083294 -3.060767 0.249317 22.051556 9.660920 11.863973 0.012519 17 C 3.903565 7.838153 2.260959 0.639537 24.462033 0.23188669E+03 0.47284730E+04 7.870090 5.455439 -0.073962 2.044638 0.999549 21.751809 61.125642 0.624088 0.481299 -1.011273 0.025561 0.028985 0.054402 0.066732 -0.063337 -0.019730 -0.001980 -0.113862 -0.152860 -0.074727 -0.036155 0.110882 10.196800 11.132812 2.004905 2.236827 4.723914 -0.151947 14.733675 0.001665 18 C 3.080854 7.616830 1.133160 -0.144866 47.907441 0.49333988E+03 0.11891118E+05 11.340730 7.332419 -0.049015 1.966434 0.999248 29.116671 82.925662 0.621799 0.408676 -1.076375 0.012438 0.015092 -0.054243 0.057661 0.004362 -0.017957 -0.001796 -0.051130 0.047735 -0.039581 0.016167 0.023414 16.071369 15.379218 2.220128 3.521759 6.023579 -0.555357 26.811310 0.010392 19 C 1.720284 7.272951 1.300571 0.290003 37.917083 0.37160906E+03 0.84227228E+04 10.042443 6.597753 -0.120904 1.968430 0.999396 25.855130 73.617911 0.615181 0.439276 -1.047296 -0.034430 -0.032748 0.090752 0.102439 0.026055 -0.019609 -0.022924 -0.033535 0.063473 -0.042346 -0.008168 0.050514 13.901718 12.650120 1.628759 0.505030 5.328649 -0.175083 23.726384 0.008180 20 C 5.775817 15.645269 12.914289 -0.184217 45.461458 0.49858730E+03 0.12141725E+05 11.107752 7.472301 -0.119590 1.921296 0.998988 30.970929 90.898718 0.598919 0.419951 -1.060950 0.001524 0.020155 0.047714 0.051819 0.002494 -0.034706 -0.017356 -0.042185 -0.032270 -0.049401 0.010097 0.039304 15.300481 12.070283 1.746796 2.519261 6.034373 -0.418157 27.796787 0.012515 21 C 6.142966 5.590104 5.160432 0.638340 24.481186 0.23209719E+03 0.47337832E+04 7.873490 5.457576 -0.078704 2.043073 0.999541 21.761931 61.158297 0.624032 0.481239 -1.011316 0.024696 0.032418 -0.051769 0.065885 0.015019 0.064671 0.058508 -0.015948 0.143515 -0.074425 -0.036657 0.111082 10.201425 11.137458 0.934633 -2.855687 12.369205 -4.260681 7.097610 0.001671 22 C 5.320255 4.724064 5.916003 -0.146037 47.970655 0.49401734E+03 0.11912210E+05 11.352830 7.339251 -0.053037 1.964903 0.999275 29.136475 83.014059 0.621246 0.408877 -1.076182 0.012817 -0.054196 0.014229 0.057480 -0.017320 0.005243 0.001681 -0.051057 0.048663 -0.039504 0.016764 0.022740 16.090025 15.395169 1.940527 -3.686661 22.123672 -8.735313 10.751233 0.010401 23 C 3.959685 5.040985 6.130105 0.291509 37.860044 0.37104731E+03 0.84060792E+04 10.029800 6.590818 -0.120017 1.968896 0.999410 25.832348 73.515049 0.615831 0.439016 -1.047542 -0.034405 0.095033 -0.017081 0.102502 -0.029710 -0.013401 0.003934 -0.065835 -0.029993 -0.043147 -0.007409 0.050556 13.882087 12.635730 -0.374973 -1.662402 19.247210 -7.865298 9.763321 0.008178 24 C 3.536415 18.463732 6.151555 -0.183811 45.408247 0.49793381E+03 0.12121617E+05 11.097724 7.466132 -0.120481 1.921242 0.998983 30.955220 90.831557 0.599330 0.419808 -1.061059 0.001745 0.031825 -0.041943 0.052679 -0.032341 0.014863 0.024696 -0.030484 0.005256 -0.049980 0.009567 0.040413 15.284941 12.063315 1.305184 -2.770595 22.690713 -9.201340 11.100795 0.012511 25 C 5.054035 13.428257 7.421390 0.638535 24.488808 0.23215209E+03 0.47352776E+04 7.875907 5.458629 -0.073179 2.044519 0.999545 21.765143 61.173748 0.623889 0.481311 -1.011258 -0.025571 0.060564 0.002079 0.065774 0.048567 -0.044809 -0.057121 -0.011435 0.151523 -0.074436 -0.036401 0.110838 10.205544 11.140884 -2.943213 0.617501 12.111497 4.415630 7.364251 0.001668 26 C 5.876745 12.340894 7.049163 -0.145024 47.861316 0.49281703E+03 0.11875182E+05 11.333423 7.328397 -0.048977 1.966611 0.999257 29.101484 82.866569 0.621996 0.408661 -1.076401 -0.013408 -0.039214 -0.040267 0.057784 0.013615 0.012534 -0.000062 -0.049504 0.054488 -0.039883 0.016852 0.023032 16.059979 15.366838 -4.160762 0.158408 21.120243 9.272038 11.692855 0.010394 27 C 0.519115 12.313936 7.430676 0.291041 37.868946 0.37117525E+03 0.84094167E+04 10.029163 6.590618 -0.114881 1.970425 0.999385 25.838355 73.525898 0.616048 0.438838 -1.047683 0.034273 0.061468 0.073407 0.101693 0.003762 0.032477 0.018546 -0.025867 0.089216 -0.042892 -0.007942 0.050834 13.880999 12.630717 -1.247439 1.157225 18.945762 8.041245 10.066519 0.008177 28 C 5.421184 11.455599 5.986891 -0.185261 45.567624 0.49992794E+03 0.12182947E+05 11.128657 7.485788 -0.122954 1.919947 0.998989 31.001609 91.030542 0.597946 0.420338 -1.060670 -0.001742 0.052241 0.006265 0.052644 0.029696 0.020608 -0.007811 -0.000595 0.097911 -0.050942 0.010634 0.040309 15.332680 12.083168 -3.060679 0.249360 22.051097 9.660696 11.863775 0.012520 29 C 2.814635 14.815249 10.817994 0.639545 24.461295 0.23187955E+03 0.47282889E+04 7.869920 5.455347 -0.073933 2.044653 0.999549 21.751471 61.124355 0.624095 0.481297 -1.011274 -0.025561 -0.028986 -0.054403 0.066733 -0.063341 -0.019735 -0.001979 -0.113869 -0.152864 -0.074735 -0.036153 0.110888 10.196545 11.132565 2.004859 2.236777 4.723830 -0.151945 14.733241 0.001664 30 C 3.637346 15.036572 11.945793 -0.144901 47.908545 0.49335189E+03 0.11891485E+05 11.340916 7.332522 -0.049017 1.966431 0.999248 29.117031 82.927085 0.621793 0.408678 -1.076373 -0.012437 -0.015090 0.054248 0.057665 0.004363 -0.017954 -0.001790 -0.051126 0.047733 -0.039578 0.016170 0.023408 16.071654 15.379450 2.220155 3.521752 6.023660 -0.555392 26.811850 0.010392 31 C 4.997916 15.380451 11.778382 0.289995 37.916369 0.37160091E+03 0.84224927E+04 10.042311 6.597673 -0.120897 1.968437 0.999396 25.854929 73.617164 0.615186 0.439275 -1.047296 0.034430 0.032752 -0.090751 0.102440 0.026061 -0.019616 -0.022925 -0.033537 0.063473 -0.042352 -0.008169 0.050521 13.901520 12.649963 1.628737 0.505024 5.328588 -0.175058 23.726009 0.008180 32 C 0.942383 7.008133 0.164664 -0.184201 45.460933 0.49858185E+03 0.12141561E+05 11.107658 7.472254 -0.119605 1.921292 0.998988 30.970811 90.898305 0.598922 0.419950 -1.060950 -0.001525 -0.020150 -0.047714 0.051817 0.002495 -0.034706 -0.017353 -0.042188 -0.032274 -0.049401 0.010098 0.039304 15.300302 12.070225 1.746795 2.519184 6.034328 -0.418174 27.796353 0.012515 33 C 0.575234 17.063298 7.918521 0.638349 24.480389 0.23208952E+03 0.47335879E+04 7.873316 5.457481 -0.078676 2.043089 0.999541 21.761609 61.157152 0.624038 0.481238 -1.011317 -0.024696 -0.032417 0.051770 0.065886 0.015015 0.064678 0.058510 -0.015953 0.143530 -0.074434 -0.036655 0.111089 10.201155 11.137191 0.934604 -2.855613 12.368836 -4.260528 7.097439 0.001670 34 C 1.397945 17.929338 7.162950 -0.146072 47.971862 0.49403028E+03 0.11912609E+05 11.353043 7.339368 -0.053045 1.964899 0.999275 29.136857 83.015664 0.621238 0.408879 -1.076179 -0.012817 0.054199 -0.014233 0.057484 -0.017318 0.005239 0.001679 -0.051048 0.048676 -0.039500 0.016768 0.022733 16.090344 15.395472 1.940511 -3.686707 22.124134 -8.735503 10.751426 0.010400 35 C 2.758515 17.612417 6.948848 0.291501 37.859628 0.37104185E+03 0.84059324E+04 10.029738 6.590773 -0.120047 1.968889 0.999410 25.832304 73.515049 0.615832 0.439017 -1.047540 0.034404 -0.095036 0.017075 0.102504 -0.029719 -0.013406 0.003936 -0.065839 -0.030000 -0.043155 -0.007412 0.050566 13.881992 12.635670 -0.374941 -1.662416 19.247035 -7.865236 9.763272 0.008178 36 C 3.181785 4.189670 6.927398 -0.183793 45.407403 0.49792533E+03 0.12121357E+05 11.097565 7.466055 -0.120479 1.921244 0.998983 30.955001 90.830655 0.599335 0.419807 -1.061060 -0.001746 -0.031828 0.041939 0.052678 -0.032341 0.014861 0.024694 -0.030479 0.005271 -0.049978 0.009568 0.040410 15.284654 12.063184 1.305090 -2.770530 22.690212 -9.201086 11.100566 0.012512 37 O 2.756075 9.050713 6.277505 -0.558499 34.170965 0.47177467E+03 0.10967272E+05 8.327806 6.643264 0.474964 2.200501 0.998088 27.283142 70.325526 0.751073 0.350800 -1.146576 -0.059996 -0.015404 0.009873 0.062724 0.011009 -0.011340 -0.041074 0.064492 0.018452 -0.060732 0.014913 0.045819 9.937744 15.195171 -3.602137 1.331094 8.493377 1.094134 6.124683 0.036221 38 O 1.177163 8.291372 4.957839 -0.573275 46.639901 0.65665821E+03 0.16664950E+05 10.437355 8.014909 -0.146783 1.973418 0.999001 29.259852 80.117130 0.657889 0.366851 -1.128096 0.004461 0.013218 0.063847 0.065353 0.036992 -0.020687 -0.006009 -0.001937 0.124200 -0.058885 0.006677 0.052208 13.179211 11.895530 1.019130 2.450688 15.158218 7.130917 12.483884 0.064388 39 O 5.693003 9.380774 4.782188 -0.598725 52.159983 0.67308406E+03 0.17119737E+05 11.140777 7.960794 -0.055090 1.986411 0.999178 29.793941 80.620711 0.682030 0.353081 -1.143455 0.042606 0.086406 0.043546 0.105724 0.020785 0.032201 0.038015 -0.072640 -0.042278 -0.055510 -0.017754 0.073264 15.316237 11.493506 4.193281 1.999723 21.186546 9.548314 13.268658 0.085801 40 O 4.995474 8.462255 2.102049 -0.558841 34.198939 0.47223324E+03 0.10980730E+05 8.332685 6.646817 0.473273 2.199951 0.998060 27.293573 70.364112 0.750809 0.350834 -1.146535 -0.059429 0.016400 0.008191 0.062193 -0.015558 -0.003367 0.002883 -0.002752 -0.181648 -0.060735 0.014660 0.046075 9.944228 15.205852 2.955570 2.456174 5.772048 0.479104 8.854784 0.036225 41 O 3.416563 7.699061 3.419492 -0.573740 46.655416 0.65694085E+03 0.16674016E+05 10.439825 8.016791 -0.146285 1.973624 0.998979 29.264713 80.136556 0.657788 0.366865 -1.128079 0.003676 0.048516 -0.042917 0.064878 -0.036461 -0.021602 -0.022895 -0.052738 -0.030437 -0.058503 0.006320 0.052183 13.182324 11.898831 1.613124 -2.107727 6.978075 -2.407194 20.670066 0.064478 42 O 1.214202 7.002243 2.563867 -0.598972 52.189202 0.67352837E+03 0.17134264E+05 11.144930 7.963517 -0.058725 1.985198 0.999187 29.803566 80.660499 0.681885 0.353090 -1.143422 0.042343 -0.005296 -0.096717 0.105713 0.017162 -0.034686 0.005967 0.003804 0.183853 -0.055155 -0.017944 0.073098 15.321852 11.498481 -0.365218 -4.632905 6.981072 -1.345424 27.486004 0.085647 43 O 0.516675 5.140434 4.699399 -0.557433 34.133353 0.47117627E+03 0.10949686E+05 8.321378 6.638803 0.477969 2.201450 0.998006 27.268222 70.271064 0.751381 0.350774 -1.146619 -0.060173 -0.000129 -0.017835 0.062760 0.004529 0.014653 0.038723 0.069570 0.031604 -0.061112 0.015493 0.045619 9.929522 15.182452 0.646975 -3.781124 7.657866 -1.570906 6.948248 0.036155 44 O 5.655963 6.662969 4.701622 -0.573606 46.632397 0.65654241E+03 0.16661134E+05 10.436043 8.014011 -0.151121 1.972385 0.998948 29.257500 80.106340 0.657955 0.366833 -1.128120 0.003734 -0.061617 -0.020628 0.065085 -0.000424 0.042377 0.029218 -0.041017 0.004018 -0.058311 0.006320 0.051991 13.177497 11.893697 -2.631136 -0.342654 19.325016 -4.723674 8.313779 0.064352 45 O 3.453603 6.270385 5.732897 -0.599819 52.206549 0.67386480E+03 0.17144979E+05 11.147177 7.965619 -0.060871 1.984566 0.999184 29.810946 80.685803 0.681780 0.353100 -1.143412 0.042077 -0.080802 0.053218 0.105506 -0.038171 0.002058 -0.043442 -0.061111 -0.011831 -0.054945 -0.017578 0.072523 15.324387 11.501396 -3.831286 2.633862 23.527786 -8.206872 10.943979 0.085688 46 O 3.962125 13.602689 6.801448 -0.558518 34.171146 0.47177800E+03 0.10967371E+05 8.327852 6.643302 0.474966 2.200500 0.998089 27.283217 70.325816 0.751069 0.350802 -1.146575 0.060000 0.015393 -0.009893 0.062728 0.011022 -0.011343 -0.041077 0.064473 0.018486 -0.060729 0.014902 0.045827 9.937796 15.195240 -3.602142 1.331124 8.493430 1.094140 6.124717 0.036219 47 O 5.541037 14.362030 8.121114 -0.573346 46.642629 0.65670429E+03 0.16666432E+05 10.437799 8.015228 -0.146826 1.973388 0.999002 29.260806 80.120823 0.657870 0.366854 -1.128092 -0.004454 -0.013224 -0.063852 0.065359 0.036998 -0.020693 -0.006020 -0.001932 0.124236 -0.058896 0.006670 0.052227 13.179806 11.896108 1.019098 2.450768 15.158856 7.131261 12.484454 0.064385 48 O 1.025197 13.272628 8.296765 -0.598813 52.164227 0.67314375E+03 0.17121667E+05 11.141446 7.961208 -0.055202 1.986358 0.999178 29.795099 80.625326 0.682003 0.353087 -1.143449 -0.042603 -0.086422 -0.043533 0.105730 0.020770 0.032211 0.038001 -0.072640 -0.042297 -0.055522 -0.017728 0.073249 15.317253 11.494225 4.193543 1.999844 21.188076 9.549032 13.269459 0.085798 49 O 1.722726 14.191147 10.976904 -0.558843 34.197904 0.47221644E+03 0.10980235E+05 8.332508 6.646691 0.473320 2.199973 0.998060 27.293183 70.362624 0.750818 0.350834 -1.146536 0.059428 -0.016410 -0.008177 0.062192 -0.015561 -0.003374 0.002882 -0.002770 -0.181644 -0.060734 0.014655 0.046079 9.943995 15.205483 2.955510 2.456070 5.771945 0.479084 8.854556 0.036222 50 O 3.301637 14.954341 9.659461 -0.573825 46.659095 0.65700358E+03 0.16676028E+05 10.440417 8.017219 -0.146323 1.973591 0.998979 29.265990 80.141406 0.657764 0.366869 -1.128074 -0.003671 -0.048524 0.042925 0.064889 -0.036473 -0.021603 -0.022900 -0.052748 -0.030473 -0.058513 0.006312 0.052201 13.183120 11.899623 1.613223 -2.107716 6.978455 -2.407398 20.671282 0.064475 51 O 5.503998 15.651159 10.515086 -0.599066 52.193702 0.67359210E+03 0.17136327E+05 11.145647 7.963964 -0.058845 1.985142 0.999187 29.804800 80.665445 0.681856 0.353096 -1.143414 -0.042333 0.005306 0.096725 0.105716 0.017183 -0.034678 0.005977 0.003802 0.183817 -0.055170 -0.017914 0.073083 15.322943 11.499287 -0.365247 -4.633275 6.981464 -1.345471 27.488078 0.085642 52 O 6.201525 17.512968 8.379554 -0.557452 34.133521 0.47117968E+03 0.10949787E+05 8.321424 6.638844 0.477975 2.201451 0.998007 27.268283 70.271344 0.751376 0.350776 -1.146617 0.060177 0.000152 0.017835 0.062764 0.004525 0.014665 0.038726 0.069548 0.031629 -0.061108 0.015481 0.045627 9.929569 15.182527 0.646949 -3.781138 7.657902 -1.570911 6.948280 0.036153 53 O 1.062237 15.990433 8.377331 -0.573679 46.635683 0.65659837E+03 0.16662937E+05 10.436595 8.014410 -0.151196 1.972345 0.998948 29.258594 80.110702 0.657930 0.366838 -1.128114 -0.003731 0.061625 0.020634 0.065094 -0.000420 0.042384 0.029227 -0.041017 0.004029 -0.058319 0.006313 0.052005 13.178234 11.894409 -2.631151 -0.342751 19.326112 -4.723944 8.314181 0.064349 54 O 3.264597 16.383017 7.346056 -0.599927 52.212610 0.67395113E+03 0.17147771E+05 11.148130 7.966214 -0.061013 1.984495 0.999184 29.812615 80.692422 0.681742 0.353107 -1.143403 -0.042069 0.080802 -0.053238 0.105514 -0.038175 0.002034 -0.043441 -0.061089 -0.011789 -0.054963 -0.017546 0.072509 15.325831 11.502448 -3.831674 2.634119 23.530049 -8.207813 10.944996 0.085684 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 17.994439 The total net atomic charge of the unit cell is -0.000004 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= 178570 The rms potential error without charges in kcal/mol is= 2.27868 The rms potential error with partial charges in kcal/mol is= 0.63829 The RRMSE value at monopole order= 0.28011 The rms potential error with partial charges and cloud penetration in kcal/mol is= 0.64510 The RRMSE value at monopole order with cloud penetration is= 0.28310 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.31252 The RRMSE value at dipole order= 0.13715 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.30220 The RRMSE value at dipole order with cloud penetration= 0.13262 ****************************************************** 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.