104 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 8.531100 0.000000 0.000000 }, { 0.000000 13.994900 0.000000 }, { 0.000000 -6.997450 12.119939 }] Al 3.763921 6.241026 1.179270 1.758556 Al 3.763921 4.898215 6.125417 1.758557 Al 3.763921 9.853109 4.815252 1.758558 Al 8.029471 -0.756424 10.940669 1.758556 Al 8.029471 -2.099235 5.994522 1.758558 Al 8.029471 2.855659 7.304687 1.758559 Al 4.352567 0.000000 8.079879 1.850684 Al 0.087017 6.997450 4.040060 1.850684 P 2.561889 -1.187677 10.492352 1.597119 P 6.557003 -2.378083 8.717751 1.584550 P 2.561889 2.683032 7.902321 1.597125 P 6.557003 1.741385 9.820544 1.584544 P 2.561889 -1.495355 5.845204 1.597124 P 6.557003 0.636698 5.701583 1.584573 P 6.827439 5.809773 1.627587 1.597119 P 2.291453 4.619367 3.402188 1.584550 P 6.827439 9.680482 4.217618 1.597125 P 2.291453 8.738835 2.299395 1.584544 P 6.827439 5.502095 6.274735 1.597123 P 2.291453 7.634148 6.418356 1.584573 H 1.849542 -3.353878 10.390424 0.205970 H 3.145417 -3.171944 9.527484 0.219801 H 1.760819 -2.690520 8.972391 0.225288 H 6.720801 -4.533648 9.449916 0.212708 H 5.407011 -4.346816 8.614853 0.221415 H 5.472701 -3.838801 10.095909 0.210220 H 1.849542 3.677860 9.829271 0.205972 H 3.145417 2.839565 10.103181 0.219804 H 1.760819 2.118128 9.963802 0.225292 H 6.720801 3.453242 11.321235 0.212709 H 5.407011 2.636639 11.576966 0.221418 H 5.472701 3.665264 10.396484 0.210218 H 1.849542 -0.323982 4.020184 0.205974 H 3.145417 0.332379 4.609213 0.219802 H 1.760819 0.572391 5.303685 0.225291 H 6.720801 1.080406 3.468727 0.212713 H 5.407011 1.710177 4.048060 0.221418 H 5.472701 0.173537 3.747485 0.210222 H 6.115092 3.643572 1.729515 0.205971 H 7.410967 3.825506 2.592455 0.219800 H 6.026369 4.306930 3.147548 0.225288 H 2.455251 2.463802 2.670023 0.212710 H 1.141461 2.650634 3.505086 0.221415 H 1.207151 3.158649 2.024030 0.210222 H 6.115092 10.675310 2.290668 0.205973 H 7.410967 9.837015 2.016758 0.219804 H 6.026369 9.115578 2.156137 0.225292 H 2.455251 10.450692 0.798704 0.212710 H 1.141461 9.634089 0.542973 0.221417 H 1.207151 10.662714 1.723455 0.210219 H 6.115092 6.673468 8.099755 0.205976 H 7.410967 7.329829 7.510726 0.219802 H 6.026369 7.569841 6.816254 0.225291 H 2.455251 8.077856 8.651212 0.212715 H 1.141461 8.707627 8.071879 0.221419 H 1.207151 7.170987 8.372454 0.210222 C 2.299131 -2.784285 9.760187 -0.820272 C 5.972623 -3.954959 9.283873 -0.807712 C 2.299131 2.847262 9.651107 -0.820271 C 5.972623 3.020099 10.903097 -0.807713 C 2.299131 -0.062977 4.828584 -0.820273 C 5.972623 0.934859 4.052908 -0.807715 C 6.564681 4.213165 2.359752 -0.820272 C 1.707073 3.042491 2.836066 -0.807713 C 6.564681 9.844712 2.468832 -0.820271 C 1.707073 10.017549 1.216842 -0.807713 C 6.564681 6.934473 7.291355 -0.820274 C 1.707073 7.932309 8.067031 -0.807716 O 3.265705 -0.279198 9.583236 -0.840629 O 3.345897 -1.402989 11.764825 -0.878356 O 1.188382 -0.591984 10.864313 -0.890996 O 5.384830 -1.489757 8.545769 -0.862838 O 7.305181 -2.717110 7.425887 -0.871133 O 7.557701 -1.863421 9.711707 -0.880599 O 3.265705 1.441475 7.570114 -0.840624 O 3.345897 3.892681 7.452550 -0.878357 O 1.188382 2.707313 7.200456 -0.890996 O 5.384830 1.148282 9.137222 -0.862828 O 7.305181 0.792111 10.760082 -0.871127 O 7.557701 2.344845 8.877855 -0.880603 O 3.265705 -1.162276 7.086528 -0.840627 O 3.345897 -2.489693 5.022503 -0.878355 O 1.188382 -2.115329 6.175109 -0.890992 O 5.384830 0.341476 6.556887 -0.862884 O 7.305181 1.924998 6.053910 -0.871129 O 7.557701 -0.481425 5.650316 -0.880599 O 7.531255 6.718252 2.536703 -0.840629 O 7.611447 5.594461 0.355114 -0.878356 O 5.453932 6.405466 1.255626 -0.890996 O 1.119280 5.507693 3.574170 -0.862838 O 3.039631 4.280340 4.694052 -0.871134 O 3.292151 5.134029 2.408232 -0.880599 O 7.531255 8.438925 4.549825 -0.840624 O 7.611447 10.890131 4.667389 -0.878358 O 5.453932 9.704763 4.919483 -0.890996 O 1.119280 8.145732 2.982717 -0.862828 O 3.039631 7.789561 1.359857 -0.871128 O 3.292151 9.342295 3.242084 -0.880603 O 7.531255 5.835174 5.033411 -0.840627 O 7.611447 4.507757 7.097436 -0.878355 O 5.453932 4.882121 5.944830 -0.890991 O 1.119280 7.338926 5.563052 -0.862884 O 3.039631 8.922448 6.066029 -0.871128 O 3.292151 6.516025 6.469623 -0.880599 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 Al 3.763921 6.241026 1.179270 1.758556 40.108739 0.56513597E+03 0.14511812E+05 12.022956 9.411669 -0.557223 1.779413 0.999800 28.083995 90.859183 0.405813 0.587776 -0.954476 0.012231 0.002112 -0.018157 0.021994 0.007969 -0.003721 -0.022141 -0.041003 -0.026124 -0.019729 -0.017573 0.037302 14.126089 15.720036 -0.410868 0.086570 10.177372 -0.227281 16.480858 0.000014 2 Al 3.763921 4.898215 6.125417 1.758557 40.108683 0.56513530E+03 0.14511791E+05 12.022948 9.411665 -0.557224 1.779413 0.999800 28.083981 90.859144 0.405813 0.587776 -0.954476 0.012233 -0.016779 0.007250 0.021994 -0.007207 -0.005042 0.025604 -0.035005 -0.008124 -0.019728 -0.017574 0.037302 14.126082 15.720049 0.280409 0.312542 15.101799 -2.615858 11.556398 0.000014 3 Al 3.763921 9.853109 4.815252 1.758558 40.108608 0.56513394E+03 0.14511745E+05 12.022928 9.411651 -0.557220 1.779414 0.999800 28.083930 90.858891 0.405813 0.587776 -0.954476 0.012232 0.014669 0.010908 0.021995 -0.000764 0.008761 -0.003465 0.003340 0.106915 -0.019727 -0.017574 0.037301 14.126057 15.720028 0.130466 -0.399094 14.708107 2.843123 11.950036 0.000015 4 Al 8.029471 -0.756424 10.940669 1.758556 40.108705 0.56513556E+03 0.14511797E+05 12.022945 9.411662 -0.557221 1.779414 0.999800 28.083978 90.859086 0.405813 0.587775 -0.954476 0.012231 0.002112 0.018157 0.021994 0.007970 0.003721 0.022141 -0.041003 -0.026124 -0.019729 -0.017573 0.037303 14.126074 15.720026 -0.410867 -0.086568 10.177367 0.227281 16.480829 0.000015 5 Al 8.029471 -2.099235 5.994522 1.758558 40.108653 0.56513490E+03 0.14511777E+05 12.022939 9.411660 -0.557221 1.779414 0.999800 28.083959 90.859026 0.405813 0.587776 -0.954476 0.012233 -0.016779 -0.007250 0.021994 -0.007207 0.005043 -0.025603 -0.035006 -0.008123 -0.019728 -0.017574 0.037302 14.126069 15.720027 0.280407 -0.312542 15.101792 2.615856 11.556388 0.000014 6 Al 8.029471 2.855659 7.304687 1.758559 40.108621 0.56513388E+03 0.14511746E+05 12.022938 9.411655 -0.557225 1.779413 0.999800 28.083945 90.859001 0.405813 0.587776 -0.954476 0.012232 0.014669 -0.010909 0.021995 -0.000763 -0.008761 0.003466 0.003341 0.106915 -0.019728 -0.017574 0.037301 14.126073 15.720046 0.130463 0.399097 14.708129 -2.843131 11.950043 0.000015 7 Al 4.352567 0.000000 8.079879 1.850684 32.766564 0.37336211E+03 0.87667207E+04 12.046885 8.736803 -0.706816 1.756832 0.999970 26.633894 86.294401 0.340246 0.766666 -0.880587 -0.006288 -0.000005 -0.000023 0.006288 0.000003 -0.000086 -0.000009 -0.049058 0.049141 -0.032719 0.016337 0.016382 14.780240 16.530439 -0.000019 0.000032 13.905174 0.000033 13.905106 0.000014 8 Al 0.087017 6.997450 4.040060 1.850684 32.766561 0.37336209E+03 0.87667201E+04 12.046884 8.736803 -0.706816 1.756832 0.999970 26.633893 86.294396 0.340246 0.766666 -0.880587 -0.006288 -0.000005 0.000023 0.006288 0.000003 0.000087 0.000010 -0.049058 0.049142 -0.032719 0.016336 0.016383 14.780239 16.530438 -0.000016 -0.000031 13.905168 -0.000037 13.905111 0.000014 9 P 2.561889 -1.187677 10.492352 1.597119 62.756023 0.95374424E+03 0.26886739E+05 12.808553 9.840797 0.427600 1.965099 0.999216 42.267647 126.765584 0.570611 0.380768 -1.104549 0.010738 0.070384 0.046633 0.085110 -0.042400 0.015883 0.008403 -0.004014 -0.041097 -0.045175 -0.004520 0.049695 15.083963 16.574880 0.720861 -1.318173 10.512841 -0.114904 18.164168 -0.000009 10 P 6.557003 -2.378083 8.717751 1.584550 59.546077 0.95393060E+03 0.26857551E+05 12.217828 9.737041 0.570327 2.005236 0.998945 42.289803 126.201155 0.583698 0.372708 -1.111951 0.043568 0.024140 -0.022488 0.054650 -0.006042 0.010611 0.024830 0.053293 0.015299 -0.043797 0.014380 0.029417 13.710535 14.807054 -1.190139 0.647494 12.503807 2.195476 13.820743 -0.000004 11 P 2.561889 2.683032 7.902321 1.597125 62.756421 0.95374459E+03 0.26886764E+05 12.808646 9.840832 0.427600 1.965100 0.999216 42.267593 126.765654 0.570607 0.380770 -1.104547 0.010738 0.005187 -0.084269 0.085109 0.034957 0.028779 0.005563 0.020172 0.031467 -0.045176 -0.004519 0.049695 15.084107 16.575074 -1.502126 0.034785 16.351032 -3.255680 12.326214 -0.000009 12 P 6.557003 1.741385 9.820544 1.584544 59.546212 0.95393347E+03 0.26857650E+05 12.217829 9.737038 0.570323 2.005233 0.998945 42.289928 126.201534 0.583699 0.372706 -1.111952 0.043571 -0.031547 -0.009656 0.054652 0.012219 -0.000082 -0.027265 0.049071 0.002628 -0.043795 0.014367 0.029428 13.710539 14.807046 1.155762 0.706976 11.590142 -1.668004 14.734429 -0.000004 13 P 2.561889 -1.495355 5.845204 1.597124 62.756275 0.95374562E+03 0.26886801E+05 12.808640 9.840849 0.427637 1.965112 0.999216 42.267542 126.765517 0.570605 0.380771 -1.104546 0.010737 -0.075577 0.037646 0.085114 0.007442 -0.044662 -0.013967 0.005625 -0.012151 -0.045173 -0.004522 0.049695 15.084095 16.575076 0.781244 1.283470 16.151964 3.370662 12.525244 -0.000009 14 P 6.557003 0.636698 5.701583 1.584573 59.545726 0.95391492E+03 0.26857000E+05 12.217805 9.736981 0.570278 2.005226 0.998945 42.289347 126.199541 0.583698 0.372709 -1.111950 0.043557 0.007405 0.032162 0.054649 -0.006174 -0.010543 0.002437 0.006074 -0.126368 -0.043796 0.014372 0.029424 13.710542 14.807147 0.034403 -1.354530 15.392792 -0.527519 10.931686 -0.000004 15 P 6.827439 5.809773 1.627587 1.597119 62.755976 0.95374346E+03 0.26886712E+05 12.808550 9.840795 0.427599 1.965099 0.999216 42.267618 126.765496 0.570611 0.380768 -1.104549 0.010739 0.070384 -0.046633 0.085111 -0.042400 -0.015883 -0.008403 -0.004014 -0.041098 -0.045175 -0.004520 0.049695 15.083959 16.574874 0.720864 1.318177 10.512834 0.114904 18.164169 -0.000009 16 P 2.291453 4.619367 3.402188 1.584550 59.546142 0.95393112E+03 0.26857573E+05 12.217844 9.737048 0.570317 2.005233 0.998945 42.289843 126.201354 0.583697 0.372708 -1.111951 0.043568 0.024140 0.022488 0.054650 -0.006043 -0.010611 -0.024830 0.053292 0.015299 -0.043797 0.014380 0.029417 13.710557 14.807081 -1.190149 -0.647498 12.503816 -2.195495 13.820773 -0.000004 17 P 6.827439 9.680482 4.217618 1.597125 62.756389 0.95374443E+03 0.26886756E+05 12.808640 9.840831 0.427604 1.965102 0.999216 42.267568 126.765532 0.570607 0.380770 -1.104547 0.010738 0.005188 0.084269 0.085109 0.034957 -0.028779 -0.005563 0.020172 0.031467 -0.045176 -0.004519 0.049695 15.084096 16.575060 -1.502123 -0.034787 16.351021 3.255675 12.326206 -0.000009 18 P 2.291453 8.738835 2.299395 1.584544 59.546154 0.95393272E+03 0.26857623E+05 12.217823 9.737037 0.570325 2.005234 0.998945 42.289897 126.201419 0.583699 0.372707 -1.111952 0.043572 -0.031547 0.009656 0.054653 0.012218 0.000083 0.027265 0.049071 0.002627 -0.043795 0.014367 0.029429 13.710530 14.807034 1.155757 -0.706973 11.590140 1.667995 14.734415 -0.000004 19 P 6.827439 5.502095 6.274735 1.597123 62.756348 0.95374643E+03 0.26886831E+05 12.808650 9.840853 0.427632 1.965110 0.999216 42.267594 126.765727 0.570605 0.380771 -1.104546 0.010737 -0.075576 -0.037645 0.085113 0.007442 0.044662 0.013966 0.005624 -0.012151 -0.045173 -0.004521 0.049695 15.084110 16.575096 0.781241 -1.283469 16.151981 -3.370664 12.525254 -0.000009 20 P 2.291453 7.634148 6.418356 1.584573 59.545705 0.95391479E+03 0.26856993E+05 12.217796 9.736976 0.570284 2.005228 0.998945 42.289333 126.199459 0.583698 0.372709 -1.111950 0.043557 0.007405 -0.032162 0.054648 -0.006174 0.010543 -0.002436 0.006074 -0.126368 -0.043796 0.014372 0.029424 13.710530 14.807133 0.034401 1.354525 15.392771 0.527520 10.931687 -0.000004 21 H 1.849542 -3.353878 10.390424 0.205970 0.896250 0.65808134E+01 0.60944123E+02 1.495562 1.468438 -0.937274 2.467816 0.999799 2.943958 7.759700 0.538259 1.228748 -0.723020 -0.004022 -0.004992 0.004055 0.007585 0.000199 -0.001291 -0.003498 0.008543 0.011424 -0.007283 0.001831 0.005453 1.487880 1.424001 0.165126 -0.214968 1.449818 -0.188529 1.589820 0.000002 22 H 3.145417 -3.171944 9.527484 0.219801 0.779404 0.55055730E+01 0.50010358E+02 1.495810 1.447366 -1.043972 2.437950 0.998302 3.147962 8.924689 0.472567 1.426873 -0.679118 0.007805 -0.001566 -0.008128 0.011376 0.000794 -0.001939 -0.001741 0.008945 0.013008 -0.006937 0.001137 0.005800 1.511249 1.893936 -0.236248 -0.173541 1.353398 0.108058 1.286412 0.000004 23 H 1.760819 -2.690520 8.972391 0.225288 0.733395 0.52667060E+01 0.47819110E+02 1.490428 1.458950 -1.333564 2.308281 0.994975 3.315175 9.728959 0.445113 1.515561 -0.661877 -0.005297 0.000900 -0.013727 0.014741 -0.002219 0.000614 -0.002939 0.003002 0.001108 -0.004192 0.000331 0.003861 1.497791 1.503870 -0.033960 0.315117 1.270430 -0.020727 1.719075 0.000007 24 H 6.720801 -4.533648 9.449916 0.212708 0.874195 0.62452526E+01 0.56967293E+02 1.461113 1.421753 -0.890207 2.498720 0.999875 2.854647 7.417477 0.553224 1.213750 -0.726738 0.006023 -0.003291 -0.000417 0.006876 -0.001069 0.000852 0.002494 0.009093 0.004774 -0.006309 0.002257 0.004052 1.463233 1.642693 -0.321025 0.055980 1.511089 0.004690 1.235917 0.000000 25 H 5.407011 -4.346816 8.614853 0.221415 0.759595 0.53049318E+01 0.47503478E+02 1.446848 1.402744 -0.868278 2.523710 0.999846 2.994632 8.292328 0.491759 1.390940 -0.686903 -0.004785 -0.003772 -0.009765 0.011510 -0.002721 0.002615 0.000823 0.003734 0.011763 -0.005678 0.000440 0.005238 1.462999 1.453601 0.152266 0.258584 1.394130 0.273879 1.541265 0.000008 26 H 5.472701 -3.838801 10.095909 0.210220 0.885568 0.63381583E+01 0.58126542E+02 1.480789 1.437519 -0.963174 2.461279 0.999703 2.907228 7.616294 0.546260 1.222631 -0.724192 -0.004534 0.002655 0.007551 0.009199 -0.003001 -0.000444 0.003948 0.001382 0.006705 -0.005402 0.000030 0.005371 1.488275 1.459794 -0.090185 -0.298854 1.266820 0.142987 1.738211 -0.000001 27 H 1.849542 3.677860 9.829271 0.205972 0.896236 0.65806846E+01 0.60942645E+02 1.495550 1.468426 -0.937269 2.467820 0.999799 2.943928 7.759608 0.538260 1.228752 -0.723019 -0.004022 0.006007 0.002297 0.007586 -0.001218 0.000473 -0.002574 -0.001974 -0.020127 -0.007283 0.001830 0.005453 1.487867 1.423989 -0.268726 -0.035520 1.718074 0.033642 1.321538 0.000002 28 H 3.145417 2.839565 10.103181 0.219804 0.779392 0.55054743E+01 0.50009235E+02 1.495796 1.447353 -1.043975 2.437951 0.998302 3.147932 8.924582 0.472569 1.426874 -0.679118 0.007804 -0.006256 0.005421 0.011377 -0.002076 0.000282 -0.003882 -0.000796 -0.016212 -0.006937 0.001137 0.005800 1.511234 1.893914 -0.032165 0.291361 1.209568 -0.025022 1.430220 0.000004 29 H 1.760819 2.118128 9.963802 0.225292 0.733382 0.52665924E+01 0.47817881E+02 1.490419 1.458942 -1.333571 2.308281 0.994974 3.315150 9.728906 0.445110 1.515576 -0.661875 -0.005297 -0.012338 0.006085 0.014742 0.001642 0.001614 0.000580 -0.001084 -0.011149 -0.004191 0.000330 0.003861 1.497782 1.503860 0.289876 -0.128147 1.624852 -0.183904 1.364634 0.000007 30 H 6.720801 3.453242 11.321235 0.212709 0.874186 0.62451685E+01 0.56966302E+02 1.461099 1.421740 -0.890207 2.498721 0.999875 2.854630 7.417405 0.553229 1.213745 -0.726739 0.006023 0.001284 0.003059 0.006876 0.001272 0.000500 -0.004250 0.006053 -0.004347 -0.006309 0.002257 0.004052 1.463219 1.642675 0.208989 0.250021 1.300638 0.116806 1.446345 0.000000 31 H 5.407011 2.636639 11.576966 0.221418 0.759581 0.53048127E+01 0.47502187E+02 1.446837 1.402734 -0.868263 2.523720 0.999846 2.994601 8.292246 0.491757 1.390951 -0.686901 -0.004785 -0.006572 0.008149 0.011511 0.003625 0.001049 -0.003766 -0.001365 -0.003535 -0.005678 0.000440 0.005238 1.462987 1.453590 0.147805 -0.261154 1.267286 -0.200647 1.668086 0.000008 32 H 5.472701 3.665264 10.396484 0.210218 0.885557 0.63380452E+01 0.58125119E+02 1.480762 1.437495 -0.963180 2.461273 0.999703 2.907204 7.616152 0.546272 1.222612 -0.724197 -0.004534 0.005212 -0.006074 0.009199 0.001116 0.002820 -0.003725 0.001768 0.007864 -0.005401 0.000030 0.005371 1.488247 1.459768 -0.213715 0.227521 1.496504 -0.275603 1.508470 -0.000001 33 H 1.849542 -0.323982 4.020184 0.205974 0.896229 0.65806050E+01 0.60941688E+02 1.495537 1.468413 -0.937274 2.467821 0.999799 2.943914 7.759542 0.538264 1.228746 -0.723020 -0.004022 -0.001015 -0.006351 0.007586 0.001019 0.000818 0.006072 0.004085 -0.001951 -0.007283 0.001831 0.005452 1.487854 1.423977 0.103601 0.250481 1.391525 0.154884 1.648060 0.000002 34 H 3.145417 0.332379 4.609213 0.219802 0.779401 0.55055434E+01 0.50009961E+02 1.495798 1.447356 -1.043968 2.437953 0.998302 3.147941 8.924583 0.472572 1.426861 -0.679120 0.007804 0.007822 0.002706 0.011376 0.001282 0.001657 0.005624 0.002221 -0.007162 -0.006937 0.001137 0.005800 1.511237 1.893918 0.268410 -0.117824 1.396729 -0.083034 1.243063 0.000004 35 H 1.760819 0.572391 5.303685 0.225291 0.733391 0.52666736E+01 0.47818762E+02 1.490425 1.458948 -1.333571 2.308280 0.994975 3.315169 9.728949 0.445113 1.515564 -0.661876 -0.005298 0.011438 0.007642 0.014741 0.000577 -0.002229 0.002359 0.004005 0.004120 -0.004191 0.000330 0.003861 1.497788 1.503867 -0.255918 -0.186968 1.588960 0.204631 1.400537 0.000007 36 H 6.720801 1.080406 3.468727 0.212713 0.874169 0.62450078E+01 0.56964401E+02 1.461074 1.421716 -0.890194 2.498730 0.999875 2.854594 7.417254 0.553238 1.213735 -0.726742 0.006023 0.002007 -0.002642 0.006876 -0.000203 -0.001352 0.001756 0.001734 -0.017305 -0.006309 0.002257 0.004052 1.463193 1.642644 0.112026 -0.305993 1.308738 -0.121492 1.438197 0.000000 37 H 5.407011 1.710177 4.048060 0.221418 0.759590 0.53048872E+01 0.47502933E+02 1.446836 1.402733 -0.868276 2.523713 0.999846 2.994611 8.292231 0.491764 1.390930 -0.686905 -0.004785 0.010343 0.001616 0.011510 -0.000904 -0.003663 0.002944 -0.002790 -0.007807 -0.005677 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0.219804 0.779396 0.55055067E+01 0.50009629E+02 1.495803 1.447360 -1.043977 2.437951 0.998302 3.147946 8.924646 0.472566 1.426878 -0.679117 0.007804 -0.006256 -0.005421 0.011377 -0.002076 -0.000282 0.003882 -0.000796 -0.016212 -0.006937 0.001137 0.005800 1.511242 1.893926 -0.032166 -0.291364 1.209572 0.025023 1.430227 0.000004 47 H 6.026369 9.115578 2.156137 0.225292 0.733385 0.52666150E+01 0.47818108E+02 1.490419 1.458942 -1.333568 2.308283 0.994975 3.315151 9.728891 0.445112 1.515568 -0.661876 -0.005297 -0.012338 -0.006085 0.014741 0.001642 -0.001614 -0.000580 -0.001084 -0.011149 -0.004191 0.000330 0.003861 1.497782 1.503860 0.289877 0.128147 1.624852 0.183904 1.364634 0.000007 48 H 2.455251 10.450692 0.798704 0.212710 0.874195 0.62452554E+01 0.56967329E+02 1.461113 1.421753 -0.890208 2.498720 0.999875 2.854648 7.417482 0.553224 1.213750 -0.726738 0.006023 0.001284 -0.003059 0.006876 0.001272 -0.000500 0.004249 0.006053 -0.004347 -0.006309 0.002257 0.004052 1.463233 1.642692 0.208993 -0.250026 1.300648 -0.116808 1.446359 0.000000 49 H 1.141461 9.634089 0.542973 0.221417 0.759587 0.53048668E+01 0.47502773E+02 1.446842 1.402739 -0.868277 2.523713 0.999846 2.994617 8.292289 0.491758 1.390946 -0.686902 -0.004785 -0.006572 -0.008149 0.011511 0.003625 -0.001049 0.003767 -0.001365 -0.003535 -0.005678 0.000440 0.005238 1.462993 1.453594 0.147806 0.261156 1.267290 0.200649 1.668093 0.000008 50 H 1.207151 10.662714 1.723455 0.210219 0.885577 0.63382421E+01 0.58127480E+02 1.480795 1.437525 -0.963186 2.461270 0.999703 2.907248 7.616348 0.546261 1.222626 -0.724193 -0.004534 0.005212 0.006074 0.009199 0.001116 -0.002821 0.003725 0.001769 0.007865 -0.005402 0.000030 0.005371 1.488281 1.459801 -0.213724 -0.227530 1.496538 0.275613 1.508504 -0.000001 51 H 6.115092 6.673468 8.099755 0.205976 0.896223 0.65805584E+01 0.60941211E+02 1.495538 1.468415 -0.937257 2.467830 0.999799 2.943902 7.759534 0.538260 1.228757 -0.723018 -0.004022 -0.001015 0.006352 0.007586 0.001019 -0.000818 -0.006072 0.004085 -0.001950 -0.007283 0.001831 0.005453 1.487855 1.423978 0.103601 -0.250481 1.391527 -0.154884 1.648061 0.000002 52 H 7.410967 7.329829 7.510726 0.219802 0.779397 0.55055154E+01 0.50009678E+02 1.495798 1.447356 -1.043964 2.437955 0.998302 3.147939 8.924594 0.472570 1.426869 -0.679119 0.007804 0.007823 -0.002706 0.011376 0.001283 -0.001657 -0.005624 0.002221 -0.007163 -0.006937 0.001137 0.005800 1.511237 1.893918 0.268410 0.117824 1.396729 0.083034 1.243063 0.000004 53 H 6.026369 7.569841 6.816254 0.225291 0.733386 0.52666298E+01 0.47818291E+02 1.490422 1.458945 -1.333572 2.308280 0.994974 3.315159 9.728929 0.445111 1.515571 -0.661875 -0.005298 0.011438 -0.007642 0.014741 0.000577 0.002229 -0.002359 0.004005 0.004121 -0.004191 0.000330 0.003861 1.497785 1.503864 -0.255917 0.186967 1.588957 -0.204630 1.400535 0.000007 54 H 2.455251 8.077856 8.651212 0.212715 0.874170 0.62450266E+01 0.56964688E+02 1.461083 1.421725 -0.890200 2.498728 0.999875 2.854597 7.417300 0.553231 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0.14755458E+05 8.106606 7.652901 0.247519 2.012965 0.996375 35.418130 102.638306 0.650926 0.374242 -1.101593 -0.000530 -0.043189 -0.038048 0.057561 0.005022 -0.009310 -0.030937 0.052904 0.077971 -0.051780 0.009630 0.042150 8.273801 7.948212 0.239943 0.078066 8.447358 1.635436 8.425835 0.000015 58 C 5.972623 -3.954959 9.283873 -0.807712 29.129900 0.52779062E+03 0.12892588E+05 7.713120 7.204417 0.492965 2.092508 0.998260 34.463646 97.683655 0.679924 0.368780 -1.108265 -0.014345 -0.040234 0.005450 0.043061 -0.022610 0.006020 0.021123 0.046800 0.085515 -0.052672 0.017982 0.034691 7.820075 7.211839 0.384582 -0.254818 9.109312 0.554127 7.139074 0.000009 59 C 2.299131 2.847262 9.651107 -0.820271 31.001447 0.58685186E+03 0.14755365E+05 8.106624 7.652921 0.247505 2.012963 0.996375 35.417905 102.637851 0.650920 0.374246 -1.101589 -0.000530 -0.011356 0.056432 0.057566 -0.010575 0.000306 -0.012864 -0.022970 -0.149625 -0.051775 0.009626 0.042149 8.273820 7.948218 -0.052357 -0.246850 7.014895 -0.808394 9.858347 0.000015 60 C 5.972623 3.020099 10.903097 -0.807713 29.129898 0.52779125E+03 0.12892612E+05 7.713154 7.204455 0.492979 2.092512 0.998260 34.463548 97.683518 0.679917 0.368783 -1.108262 -0.014346 0.024835 0.032119 0.043061 0.016516 0.016570 -0.039210 0.015471 -0.008468 -0.052672 0.017980 0.034692 7.820108 7.211858 -0.412972 -0.205670 7.151770 0.576099 9.096695 0.000009 61 C 2.299131 -0.062977 4.828584 -0.820273 31.001453 0.58685226E+03 0.14755366E+05 8.106587 7.652892 0.247515 2.012965 0.996375 35.417991 102.637811 0.650925 0.374243 -1.101592 -0.000531 0.054548 -0.018385 0.057566 0.005552 0.009001 0.043800 0.030614 0.011121 -0.051776 0.009629 0.042147 8.273777 7.948192 -0.187592 0.168765 9.847514 -0.827026 7.025626 0.000016 62 C 5.972623 0.934859 4.052908 -0.807715 29.129843 0.52778924E+03 0.12892530E+05 7.713092 7.204402 0.492997 2.092519 0.998260 34.463506 97.682778 0.679926 0.368779 -1.108266 -0.014348 0.015399 -0.037573 0.043066 0.006093 -0.022589 0.018086 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-5.112323 2.732065 19.287156 -6.491667 9.317872 0.000010 101 O 5.453932 4.882121 5.944830 -0.890991 52.119064 0.75983771E+03 0.19780171E+05 10.879007 8.308981 0.183133 2.084250 0.996340 30.332921 81.134976 0.690543 0.340727 -1.161897 0.068022 -0.053830 -0.053352 0.101839 0.008211 -0.002605 -0.003571 -0.052937 0.032102 -0.033159 0.009594 0.023564 13.089941 24.494081 2.848679 0.233114 8.082467 -0.329018 6.693275 0.000016 102 O 1.119280 7.338926 5.563052 -0.862884 51.714469 0.84307645E+03 0.22585307E+05 10.984531 8.922264 -0.035428 2.004561 0.996126 31.044613 84.977706 0.645703 0.354091 -1.147697 -0.063696 0.003074 0.015113 0.065537 -0.014045 -0.039608 -0.015977 -0.039852 -0.131558 -0.070567 0.024063 0.046504 12.475101 17.178328 2.146731 6.703741 7.997234 1.588527 12.249739 0.000010 103 O 3.039631 8.922448 6.066029 -0.871128 44.878483 0.72961851E+03 0.18800225E+05 9.773388 8.157786 0.231018 2.108929 0.995992 29.860461 79.442450 0.694958 0.342042 -1.160874 -0.011131 0.012463 0.098023 0.099437 -0.009126 0.015960 0.024465 0.000995 -0.070876 -0.042386 0.018371 0.024015 10.786571 9.632776 4.917088 -2.059528 14.978186 -2.571554 7.748753 0.000019 104 O 3.292151 6.516025 6.469623 -0.880599 47.930879 0.72668508E+03 0.18743329E+05 10.288236 8.168051 0.131454 2.068473 0.996797 30.203651 80.923805 0.689737 0.344288 -1.156655 0.039042 0.063932 0.038630 0.084285 0.020186 0.002542 -0.015664 0.051897 0.045401 -0.044548 0.018278 0.026270 11.935899 11.419563 -6.785878 0.404685 18.383251 -0.289155 6.004883 0.000011 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 0.000780 The total net atomic charge of the unit cell is 0.000002 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= 21740 The rms potential error without charges in kcal/mol is= 0.58453 The rms potential error with partial charges in kcal/mol is= 0.12204 The RRMSE value at monopole order= 0.20879 The rms potential error with partial charges and cloud penetration in kcal/mol is= 0.12255 The RRMSE value at monopole order with cloud penetration is= 0.20966 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.19249 The RRMSE value at dipole order= 0.32931 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.18575 The RRMSE value at dipole order with cloud penetration= 0.31777 ****************************************************** 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.