36 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 4.938700 0.000000 0.000000 }, { -0.292098 8.180387 0.000000 }, { 0.000000 0.000000 12.060000 }] Al 3.474025 7.049858 3.015000 1.813778 Al 1.172577 1.130529 9.045000 1.813779 Al 2.469350 0.000000 6.030000 1.785126 Al 2.469350 0.000000 0.000000 1.785126 P 4.670534 6.265358 5.818588 1.470899 P -0.023932 1.915029 11.848588 1.470899 P -0.023932 1.915029 6.241412 1.470899 P 4.670534 6.265358 0.211412 1.470899 H 3.276389 4.507393 6.367680 0.143690 H 4.462527 4.621919 7.453080 0.160235 H 1.370213 3.672994 0.337680 0.143690 H 0.184075 3.558468 1.423080 0.160235 H 1.370213 3.672994 5.692320 0.143690 H 0.184075 3.558468 4.606920 0.160232 H 3.276389 4.507393 11.722320 0.143690 H 4.462527 4.621919 10.636920 0.160232 C 4.368866 4.617010 6.408684 -0.418239 C 0.277736 3.563377 0.378684 -0.418239 C 0.277736 3.563377 5.651316 -0.418237 C 4.368866 4.617010 11.681316 -0.418237 O 3.680611 7.184016 6.534108 -0.872235 O 1.156786 6.607299 6.130098 -0.845961 O 4.451144 6.240817 4.306626 -0.871127 O 0.965991 0.996371 0.504108 -0.872234 O 3.489816 1.573088 0.100098 -0.845961 O 0.195458 1.939570 10.336626 -0.871128 O 0.965991 0.996371 5.525892 -0.872234 O 3.489816 1.573088 5.929902 -0.845961 O 0.195458 1.939570 7.753374 -0.871128 O 3.680611 7.184016 11.555892 -0.872235 O 1.156786 6.607299 11.959902 -0.845961 O 4.451144 6.240817 1.723374 -0.871127 F 2.470203 7.887529 4.254768 -0.566714 F 2.176399 0.292858 10.284768 -0.566714 F 2.176399 0.292858 7.805232 -0.566714 F 2.470203 7.887529 1.775232 -0.566714 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 3.474025 7.049858 3.015000 1.813778 41.284519 0.58349574E+03 0.14895182E+05 12.122804 9.473541 -0.169218 1.925966 0.999001 25.310938 78.025286 0.415987 0.576791 -0.972400 -0.020221 0.022690 0.000000 0.030392 0.194629 0.000000 0.000000 -0.082759 -0.617355 -0.205785 -0.096087 0.301872 14.076507 10.992503 -3.154154 -0.000000 8.602801 -0.000000 22.634217 0.000060 2 Al 1.172577 1.130529 9.045000 1.813779 41.284504 0.58349537E+03 0.14895171E+05 12.122801 9.473539 -0.169217 1.925966 0.999001 25.310933 78.025269 0.415987 0.576791 -0.972400 0.020220 -0.022690 -0.000000 0.030393 0.194629 0.000000 0.000000 -0.082759 -0.617354 -0.205785 -0.096087 0.301872 14.076504 10.992502 -3.154155 0.000000 8.602800 -0.000000 22.634209 0.000060 3 Al 2.469350 0.000000 6.030000 1.785126 32.075720 0.44224005E+03 0.10782162E+05 11.754120 9.315306 -0.653163 1.758603 0.999937 27.842529 90.523184 0.341422 0.735813 -0.893868 0.000000 -0.000000 -0.000000 0.000000 0.001971 0.024070 -0.033770 -0.042502 0.207123 -0.061874 -0.022719 0.084593 13.740209 17.522899 0.325032 -1.027154 12.477605 1.718085 11.220123 -0.000016 4 Al 2.469350 0.000000 0.000000 1.785126 32.075714 0.44223996E+03 0.10782159E+05 11.754119 9.315305 -0.653163 1.758603 0.999937 27.842526 90.523173 0.341422 0.735813 -0.893868 0.000000 0.000000 -0.000000 0.000000 0.001971 -0.024070 0.033770 -0.042502 0.207123 -0.061874 -0.022719 0.084593 13.740208 17.522898 0.325032 1.027154 12.477604 -1.718085 11.220123 -0.000016 5 P 4.670534 6.265358 5.818588 1.470899 64.628641 0.10656906E+04 0.31028013E+05 13.311231 10.549056 0.137283 1.853362 0.999599 46.253777 143.078149 0.537225 0.391586 -1.091884 0.042245 0.064826 -0.049199 0.091693 -0.030329 -0.026307 0.054286 0.026334 0.198691 -0.075238 -0.023836 0.099073 15.161252 16.167148 0.018716 0.748746 16.931509 -0.177765 12.385097 -0.000024 6 P -0.023932 1.915029 11.848588 1.470899 64.628635 0.10656906E+04 0.31028011E+05 13.311229 10.549055 0.137283 1.853363 0.999599 46.253772 143.078124 0.537225 0.391586 -1.091884 -0.042245 -0.064826 -0.049199 0.091693 -0.030329 0.026307 -0.054286 0.026334 0.198692 -0.075238 -0.023836 0.099073 15.161249 16.167144 0.018716 -0.748747 16.931507 0.177765 12.385096 -0.000024 7 P -0.023932 1.915029 6.241412 1.470899 64.628656 0.10656910E+04 0.31028027E+05 13.311231 10.549057 0.137283 1.853363 0.999599 46.253782 143.078161 0.537225 0.391586 -1.091884 -0.042245 -0.064826 0.049199 0.091693 -0.030329 -0.026307 0.054287 0.026334 0.198692 -0.075238 -0.023836 0.099073 15.161252 16.167147 0.018715 0.748747 16.931509 -0.177766 12.385099 -0.000024 8 P 4.670534 6.265358 0.211412 1.470899 64.628646 0.10656907E+04 0.31028017E+05 13.311231 10.549057 0.137283 1.853363 0.999599 46.253779 143.078155 0.537225 0.391586 -1.091884 0.042245 0.064826 0.049199 0.091693 -0.030329 0.026307 -0.054287 0.026334 0.198691 -0.075238 -0.023835 0.099073 15.161252 16.167149 0.018715 -0.748746 16.931509 0.177766 12.385099 -0.000024 9 H 3.276389 4.507393 6.367680 0.143690 1.211553 0.98511075E+01 0.10192613E+03 1.872224 1.822705 -1.124331 2.316682 0.996705 3.864147 11.123459 0.468087 1.264675 -0.710680 -0.032119 0.000894 0.009443 0.033491 -0.006923 -0.006682 0.007815 0.018214 -0.001448 -0.013883 -0.002661 0.016544 1.886196 2.495994 0.088657 0.094994 1.670018 -0.021014 1.492575 0.000003 10 H 4.462527 4.621919 7.453080 0.160235 1.000379 0.78750146E+01 0.76569019E+02 1.622662 1.615122 -0.798128 2.498267 0.999077 3.327843 9.100428 0.507124 1.242197 -0.718310 -0.002724 -0.001693 0.032094 0.032254 -0.005520 -0.003369 0.007676 0.003995 0.023081 -0.010999 -0.002141 0.013141 1.612480 1.399432 -0.012693 0.092396 1.455815 -0.033935 1.982194 0.000012 11 H 1.370213 3.672994 0.337680 0.143690 1.211551 0.98510931E+01 0.10192594E+03 1.872223 1.822704 -1.124331 2.316682 0.996705 3.864144 11.123450 0.468087 1.264676 -0.710680 0.032119 -0.000894 0.009443 0.033491 -0.006923 0.006682 -0.007815 0.018214 -0.001448 -0.013883 -0.002661 0.016544 1.886195 2.495993 0.088657 -0.094994 1.670018 0.021014 1.492574 0.000003 12 H 0.184075 3.558468 1.423080 0.160235 1.000377 0.78749953E+01 0.76568775E+02 1.622660 1.615119 -0.798126 2.498268 0.999077 3.327838 9.100407 0.507125 1.242196 -0.718310 0.002724 0.001693 0.032094 0.032254 -0.005520 0.003369 -0.007676 0.003995 0.023081 -0.010999 -0.002141 0.013141 1.612478 1.399430 -0.012693 -0.092396 1.455812 0.033935 1.982191 0.000012 13 H 1.370213 3.672994 5.692320 0.143690 1.211553 0.98511069E+01 0.10192611E+03 1.872224 1.822704 -1.124328 2.316683 0.996705 3.864146 11.123452 0.468088 1.264674 -0.710681 0.032119 -0.000894 -0.009443 0.033491 -0.006923 -0.006682 0.007815 0.018214 -0.001448 -0.013883 -0.002661 0.016544 1.886195 2.495994 0.088657 0.094995 1.670018 -0.021014 1.492574 0.000003 14 H 0.184075 3.558468 4.606920 0.160232 1.000380 0.78750301E+01 0.76569205E+02 1.622665 1.615124 -0.798130 2.498265 0.999077 3.327845 9.100435 0.507123 1.242198 -0.718310 0.002724 0.001693 -0.032094 0.032254 -0.005520 -0.003369 0.007676 0.003995 0.023081 -0.010999 -0.002141 0.013141 1.612483 1.399434 -0.012693 0.092396 1.455817 -0.033935 1.982198 0.000012 15 H 3.276389 4.507393 11.722320 0.143690 1.211553 0.98511147E+01 0.10192621E+03 1.872224 1.822705 -1.124329 2.316683 0.996705 3.864148 11.123460 0.468087 1.264674 -0.710681 -0.032119 0.000894 -0.009443 0.033491 -0.006923 0.006682 -0.007815 0.018214 -0.001448 -0.013883 -0.002661 0.016544 1.886196 2.495995 0.088657 -0.094995 1.670018 0.021014 1.492575 0.000003 16 H 4.462527 4.621919 10.636920 0.160232 1.000383 0.78750564E+01 0.76569534E+02 1.622668 1.615127 -0.798132 2.498264 0.999077 3.327851 9.100459 0.507122 1.242198 -0.718310 -0.002724 -0.001693 -0.032094 0.032254 -0.005520 0.003369 -0.007676 0.003995 0.023081 -0.010999 -0.002141 0.013141 1.612486 1.399436 -0.012693 -0.092396 1.455819 0.033935 1.982202 0.000012 17 C 4.368866 4.617010 6.408684 -0.418239 37.160383 0.62816709E+03 0.16073736E+05 9.499018 8.133573 -0.236765 1.888057 0.997697 32.883559 96.302218 0.606102 0.394929 -1.086290 0.065131 -0.174414 -0.034779 0.189399 -0.042832 -0.018648 0.060046 0.077540 0.072085 -0.091517 0.007779 0.083738 10.485989 8.482863 -1.527678 -0.791826 15.533497 -0.814600 7.441609 -0.000022 18 C 0.277736 3.563377 0.378684 -0.418239 37.160370 0.62816683E+03 0.16073727E+05 9.499015 8.133570 -0.236764 1.888057 0.997697 32.883547 96.302163 0.606102 0.394929 -1.086290 -0.065131 0.174414 -0.034779 0.189399 -0.042832 0.018649 -0.060046 0.077540 0.072084 -0.091517 0.007779 0.083738 10.485986 8.482861 -1.527678 0.791827 15.533491 0.814599 7.441606 -0.000021 19 C 0.277736 3.563377 5.651316 -0.418237 37.160309 0.62816556E+03 0.16073686E+05 9.499004 8.133561 -0.236764 1.888058 0.997697 32.883518 96.302054 0.606103 0.394929 -1.086290 -0.065131 0.174414 0.034779 0.189399 -0.042832 -0.018649 0.060046 0.077540 0.072085 -0.091517 0.007779 0.083738 10.485972 8.482852 -1.527675 -0.791825 15.533464 -0.814598 7.441601 -0.000022 20 C 4.368866 4.617010 11.681316 -0.418237 37.160324 0.62816588E+03 0.16073697E+05 9.499007 8.133563 -0.236765 1.888057 0.997697 32.883532 96.302116 0.606102 0.394929 -1.086290 0.065131 -0.174414 0.034779 0.189399 -0.042832 0.018648 -0.060046 0.077540 0.072085 -0.091517 0.007779 0.083738 10.485976 8.482854 -1.527676 0.791825 15.533469 0.814599 7.441604 -0.000022 21 O 3.680611 7.184016 6.534108 -0.872235 49.214223 0.84441578E+03 0.22709161E+05 10.734372 8.984323 -0.284403 1.911429 0.995558 32.057197 88.926348 0.635354 0.358464 -1.140200 0.009566 -0.000014 0.102764 0.103208 0.028881 -0.043054 0.007436 0.003098 0.063302 -0.057179 0.003544 0.053635 12.002801 15.950770 -5.224866 -1.975331 11.995086 2.019711 8.062548 0.000002 22 O 1.156786 6.607299 6.130098 -0.845961 48.141446 0.77439304E+03 0.20354203E+05 10.563749 8.568774 -0.120743 1.977451 0.995648 30.975513 84.594053 0.655400 0.355555 -1.143982 0.045085 -0.062707 0.038224 0.086174 -0.031112 0.025787 -0.000501 0.039283 0.136339 -0.060967 0.002550 0.058417 12.003661 18.337822 5.079336 1.785040 10.972013 0.738260 6.701148 -0.000008 23 O 4.451144 6.240817 4.306626 -0.871127 45.694334 0.76595918E+03 0.20007519E+05 9.959841 8.393615 0.180885 2.068820 0.997055 30.912926 83.206395 0.679821 0.344924 -1.156728 0.095208 -0.075639 0.008270 0.121877 0.012893 -0.021623 0.020196 -0.013007 -0.007818 -0.037613 0.013516 0.024097 10.963289 7.798994 -1.047183 3.391402 7.309138 -1.817913 17.781736 -0.000005 24 O 0.965991 0.996371 0.504108 -0.872234 49.214172 0.84441482E+03 0.22709127E+05 10.734363 8.984317 -0.284402 1.911430 0.995558 32.057183 88.926287 0.635354 0.358464 -1.140201 -0.009566 0.000014 0.102764 0.103208 0.028881 0.043054 -0.007436 0.003098 0.063302 -0.057179 0.003544 0.053635 12.002791 15.950754 -5.224860 1.975329 11.995076 -2.019709 8.062543 0.000001 25 O 3.489816 1.573088 0.100098 -0.845961 48.141420 0.77439260E+03 0.20354188E+05 10.563745 8.568772 -0.120742 1.977451 0.995648 30.975507 84.594026 0.655400 0.355555 -1.143982 -0.045085 0.062707 0.038225 0.086174 -0.031112 -0.025787 0.000501 0.039283 0.136339 -0.060967 0.002550 0.058417 12.003655 18.337812 5.079334 -1.785039 10.972009 -0.738259 6.701146 -0.000008 26 O 0.195458 1.939570 10.336626 -0.871128 45.694385 0.76596024E+03 0.20007554E+05 9.959849 8.393621 0.180884 2.068819 0.997055 30.912943 83.206463 0.679821 0.344924 -1.156728 -0.095208 0.075639 0.008270 0.121877 0.012893 0.021623 -0.020196 -0.013007 -0.007818 -0.037613 0.013516 0.024097 10.963298 7.799000 -1.047185 -3.391405 7.309144 1.817915 17.781750 -0.000005 27 O 0.965991 0.996371 5.525892 -0.872234 49.214178 0.84441497E+03 0.22709132E+05 10.734364 8.984318 -0.284402 1.911430 0.995558 32.057186 88.926298 0.635354 0.358464 -1.140201 -0.009566 0.000014 -0.102764 0.103208 0.028881 -0.043054 0.007436 0.003098 0.063302 -0.057179 0.003544 0.053635 12.002792 15.950755 -5.224860 -1.975329 11.995076 2.019709 8.062543 0.000001 28 O 3.489816 1.573088 5.929902 -0.845961 48.141419 0.77439258E+03 0.20354187E+05 10.563745 8.568771 -0.120742 1.977451 0.995648 30.975507 84.594025 0.655400 0.355555 -1.143982 -0.045085 0.062707 -0.038225 0.086174 -0.031112 0.025787 -0.000501 0.039283 0.136339 -0.060967 0.002550 0.058417 12.003655 18.337811 5.079333 1.785039 10.972009 0.738259 6.701145 -0.000008 29 O 0.195458 1.939570 7.753374 -0.871128 45.694389 0.76596029E+03 0.20007556E+05 9.959850 8.393622 0.180884 2.068819 0.997055 30.912944 83.206469 0.679821 0.344924 -1.156728 -0.095208 0.075638 -0.008270 0.121877 0.012893 -0.021623 0.020196 -0.013007 -0.007817 -0.037613 0.013516 0.024097 10.963299 7.799001 -1.047185 3.391406 7.309145 -1.817915 17.781753 -0.000005 30 O 3.680611 7.184016 11.555892 -0.872235 49.214234 0.84441603E+03 0.22709169E+05 10.734373 8.984324 -0.284403 1.911429 0.995558 32.057201 88.926364 0.635354 0.358464 -1.140200 0.009566 -0.000014 -0.102764 0.103208 0.028881 0.043054 -0.007436 0.003098 0.063301 -0.057179 0.003544 0.053635 12.002803 15.950773 -5.224867 1.975332 11.995087 -2.019711 8.062549 0.000002 31 O 1.156786 6.607299 11.959902 -0.845961 48.141451 0.77439314E+03 0.20354206E+05 10.563750 8.568775 -0.120743 1.977451 0.995648 30.975514 84.594059 0.655400 0.355555 -1.143982 0.045085 -0.062707 -0.038224 0.086174 -0.031112 -0.025787 0.000501 0.039283 0.136339 -0.060967 0.002550 0.058417 12.003662 18.337825 5.079337 -1.785040 10.972014 -0.738260 6.701148 -0.000008 32 O 4.451144 6.240817 1.723374 -0.871127 45.694340 0.76595926E+03 0.20007522E+05 9.959842 8.393615 0.180886 2.068820 0.997055 30.912928 83.206402 0.679821 0.344924 -1.156728 0.095208 -0.075639 -0.008270 0.121877 0.012893 0.021623 -0.020196 -0.013007 -0.007818 -0.037613 0.013516 0.024097 10.963290 7.798994 -1.047184 -3.391402 7.309138 1.817912 17.781738 -0.000005 33 F 2.470203 7.887529 4.254768 -0.566714 25.419203 0.39701049E+03 0.86586811E+04 6.601348 5.908671 0.643958 2.361808 0.997091 22.567253 52.662772 0.851623 0.329768 -1.188767 -0.075705 0.069184 0.000477 0.102557 0.007398 0.012767 -0.015130 -0.008229 -0.103359 -0.041966 0.015241 0.026725 7.133412 6.165630 -0.901936 -1.972955 5.182161 1.765499 10.052444 0.000003 34 F 2.176399 0.292858 10.284768 -0.566714 25.419235 0.39701108E+03 0.86586976E+04 6.601355 5.908677 0.643956 2.361807 0.997091 22.567261 52.662808 0.851622 0.329768 -1.188767 0.075705 -0.069184 0.000477 0.102557 0.007398 -0.012767 0.015130 -0.008228 -0.103359 -0.041966 0.015241 0.026725 7.133419 6.165636 -0.901938 1.972958 5.182167 -1.765502 10.052455 0.000003 35 F 2.176399 0.292858 7.805232 -0.566714 25.419229 0.39701098E+03 0.86586947E+04 6.601354 5.908676 0.643957 2.361808 0.997091 22.567259 52.662801 0.851622 0.329768 -1.188767 0.075705 -0.069184 -0.000477 0.102557 0.007398 0.012767 -0.015130 -0.008228 -0.103359 -0.041966 0.015241 0.026725 7.133418 6.165635 -0.901937 -1.972957 5.182166 1.765501 10.052454 0.000003 36 F 2.470203 7.887529 1.775232 -0.566714 25.419202 0.39701047E+03 0.86586807E+04 6.601348 5.908671 0.643959 2.361808 0.997091 22.567253 52.662772 0.851623 0.329768 -1.188767 -0.075705 0.069184 -0.000477 0.102557 0.007398 -0.012767 0.015130 -0.008229 -0.103359 -0.041966 0.015241 0.026725 7.133412 6.165629 -0.901936 1.972955 5.182161 -1.765499 10.052444 0.000003 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is -0.000069 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= 852 The rms potential error without charges in kcal/mol is= 8.26142 The rms potential error with partial charges in kcal/mol is= 0.76573 The RRMSE value at monopole order= 0.09269 The rms potential error with partial charges and cloud penetration in kcal/mol is= 0.75919 The RRMSE value at monopole order with cloud penetration is= 0.09190 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.31701 The RRMSE value at dipole order= 0.03837 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.28869 The RRMSE value at dipole order with cloud penetration= 0.03494 ****************************************************** 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.