72 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 12.320200 0.000000 0.000000 }, { 6.160075 11.007220 0.000000 }, { 6.160075 0.000004 11.007220 }] In 6.160152 4.137944 0.000000 1.606331 In 12.320123 6.869276 0.000000 1.604774 In 15.400216 5.503614 9.641664 1.604753 In 15.400234 5.503610 1.365556 1.606335 H 10.241754 4.911424 7.421068 0.120406 H 10.241760 6.095800 3.586152 0.119488 H 13.321788 9.089766 10.415032 0.120665 H 13.321827 1.917458 0.592188 0.122006 H 17.478640 1.917462 10.415032 0.119491 H 17.478646 9.089762 0.592188 0.120406 H 8.238498 4.911423 3.586152 0.122002 H 8.238487 6.095801 7.421068 0.120664 H 10.780138 6.135428 10.375406 0.435441 H 10.780163 4.871796 0.631814 0.435346 H 7.700110 6.135425 0.631814 0.435479 H 20.020290 4.871799 10.375406 0.435477 H 13.725910 5.503612 5.503610 0.136588 H 4.485785 0.000000 0.000000 0.136607 H 7.834415 0.000000 0.000000 0.136587 H 17.074540 5.503612 5.503610 0.136609 C 10.704995 5.160848 6.653864 -0.157872 C 12.092249 5.185174 6.671146 -0.011396 C 12.828502 4.918359 7.938517 0.619525 C 10.704999 5.846376 4.353356 -0.155881 C 12.092253 5.822050 4.336074 -0.012128 C 12.828511 6.088865 3.068703 0.618656 C 13.785025 9.856969 10.664455 -0.157980 C 15.172280 9.839688 10.688781 -0.011503 C 15.908538 8.572317 10.421966 0.618807 C 1.464868 1.150255 0.342765 -0.161146 C 2.852123 1.167536 0.318439 -0.010579 C 3.588375 2.434907 0.585254 0.619795 C 17.015401 1.150258 10.664455 -0.155877 C 15.628147 1.167540 10.688781 -0.012131 C 14.891889 2.434911 10.421966 0.618658 C 17.015405 9.856966 0.342765 -0.157868 C 15.628151 9.839684 0.318439 -0.011397 C 14.891898 8.572313 0.585254 0.619519 C 7.775257 5.160847 4.353356 -0.161154 C 6.388002 5.185173 4.336074 -0.010579 C 5.651750 4.918357 3.068703 0.619805 C 7.775250 5.846377 6.653864 -0.157983 C 18.708195 5.822051 6.671146 -0.011500 C 17.971937 6.088867 7.938517 0.618804 C 9.995353 5.503612 5.503610 0.079796 C 12.795735 5.503612 5.503610 -0.113148 C 0.755228 0.000000 0.000000 0.081978 C 3.555610 0.000000 0.000000 -0.113314 C 11.564972 0.000000 0.000000 0.079797 C 8.764590 0.000000 0.000000 -0.113147 C 8.484897 5.503612 5.503610 0.081977 C 18.004715 5.503612 5.503610 -0.113314 O 12.258939 4.224464 8.815132 -0.588883 O 13.993745 5.437239 8.014687 -0.569059 O 12.258948 6.782760 2.192088 -0.587491 O 13.993757 5.569985 2.992533 -0.569755 O 15.338979 7.695701 9.728071 -0.588392 O 17.073782 8.496147 10.940846 -0.569373 O 3.018808 3.311523 1.279149 -0.587693 O 4.753620 2.511077 0.066374 -0.570583 O 15.461452 3.311526 9.728071 -0.587466 O 13.726643 2.511081 10.940846 -0.569770 O 15.461461 7.695698 1.279149 -0.588868 O 13.726655 8.496143 0.066374 -0.569042 O 6.221317 4.224462 2.192088 -0.587696 O 16.806705 5.437238 2.992533 -0.570606 O 18.541496 6.782762 8.815132 -0.588391 O 16.806693 5.569986 8.014687 -0.569368 O 4.620063 5.514617 -0.011007 -0.970030 O 10.780163 5.492603 0.011007 -0.969742 O 7.700112 5.514617 0.011007 -0.970218 O 13.860213 5.492603 -0.011007 -0.970250 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 In 6.160152 4.137944 0.000000 1.606331 153.666955 0.32757932E+04 0.11572528E+06 18.902994 15.216199 0.713793 1.985487 0.998145 68.784132 176.199152 0.654135 0.265050 -1.313663 0.000214 -0.000969 -0.000145 0.001003 0.000210 0.054655 -0.000090 -0.073570 -0.066432 -0.078613 0.030756 0.047858 23.095884 27.929716 0.003814 -3.845545 19.519364 -0.000556 21.838572 -0.000000 2 In 12.320123 6.869276 0.000000 1.604774 153.812452 0.32799151E+04 0.11591019E+06 18.915124 15.226166 0.714147 1.985307 0.998124 68.828553 176.357059 0.653879 0.265063 -1.313613 -0.000379 0.001444 -0.000006 0.001493 -0.000103 -0.055465 0.000174 -0.072941 -0.065068 -0.079157 0.031839 0.047318 23.110334 27.948999 -0.001687 3.850979 19.527953 0.000035 21.854051 -0.000000 3 In 15.400216 5.503614 9.641664 1.604753 153.811706 0.32799580E+04 0.11591209E+06 18.915028 15.226236 0.714119 1.985288 0.998123 68.828921 176.358359 0.653879 0.265062 -1.313614 0.000379 0.000072 -0.001475 0.001525 -0.055428 -0.000058 0.000188 -0.004043 0.141899 -0.079115 0.031813 0.047302 23.110082 27.948727 3.851071 -0.001631 21.854169 0.000111 19.527350 0.000000 4 In 15.400234 5.503610 1.365556 1.606335 153.666988 0.32758572E+04 0.11572823E+06 18.903048 15.216397 0.713701 1.985457 0.998145 68.784356 176.200877 0.654127 0.265051 -1.313659 -0.000208 0.000094 0.000969 0.000995 0.054680 0.000257 -0.000062 -0.003630 0.143551 -0.078636 0.030784 0.047852 23.095789 27.929446 -3.845475 0.003865 21.839036 -0.000599 19.518886 -0.000001 5 H 10.241754 4.911424 7.421068 0.120406 1.144075 0.84516416E+01 0.83672115E+02 1.767471 1.669829 -1.155636 2.334017 0.996566 3.480087 9.614989 0.500071 1.237184 -0.718762 -0.018331 -0.014692 0.028920 0.037259 0.005469 -0.007655 -0.004347 0.008334 0.009891 -0.008563 -0.004546 0.013109 1.811875 1.871522 0.050031 -0.260435 1.400144 -0.229847 2.163959 -0.000001 6 H 10.241760 6.095800 3.586152 0.119488 1.145909 0.84652467E+01 0.83809815E+02 1.766295 1.668741 -1.147645 2.336292 0.996638 3.482453 9.610195 0.501512 1.233587 -0.719549 -0.018576 0.014857 -0.029131 0.037609 -0.005414 0.007852 -0.004362 0.008680 0.010421 -0.008720 -0.004631 0.013352 1.810637 1.870248 -0.050014 0.260381 1.399301 -0.229658 2.162362 -0.000001 7 H 13.321788 9.089766 10.415032 0.120665 1.142994 0.84411308E+01 0.83534261E+02 1.765605 1.668191 -1.157897 2.333092 0.996583 3.477936 9.604172 0.500634 1.236295 -0.718959 -0.018486 -0.028583 -0.014863 0.037144 0.007762 0.005387 0.004290 -0.001162 -0.017985 -0.008655 -0.004548 0.013204 1.809908 1.869455 0.259959 0.049924 2.161363 0.229442 1.398906 -0.000001 8 H 13.321827 1.917458 0.592188 0.122006 1.143804 0.84533265E+01 0.83731835E+02 1.770870 1.672877 -1.170906 2.328248 0.996442 3.480128 9.632172 0.498094 1.241458 -0.717810 -0.018295 0.028201 0.014379 0.036562 -0.007751 -0.005401 0.004242 -0.001056 -0.017434 -0.008514 -0.004602 0.013116 1.815469 1.875420 -0.260985 -0.050130 2.168502 0.230487 1.402484 -0.000001 9 H 17.478640 1.917462 10.415032 0.119491 1.145887 0.84650377E+01 0.83807178E+02 1.766270 1.668718 -1.147618 2.336307 0.996639 3.482407 9.610017 0.501517 1.233583 -0.719550 0.018577 0.029132 -0.014857 0.037610 0.007852 -0.005414 -0.004362 -0.000871 -0.018231 -0.008720 -0.004632 0.013352 1.810611 1.870223 0.260377 -0.050014 2.162327 -0.229652 1.399283 -0.000001 10 H 17.478646 9.089762 0.592188 0.120406 1.144075 0.84516348E+01 0.83672004E+02 1.767469 1.669827 -1.155639 2.334016 0.996566 3.480083 9.614965 0.500073 1.237181 -0.718763 0.018331 -0.028920 0.014692 0.037259 -0.007656 0.005469 -0.004347 -0.000778 -0.017444 -0.008563 -0.004546 0.013109 1.811873 1.871521 -0.260436 0.050032 2.163955 -0.229846 1.400142 -0.000001 11 H 8.238498 4.911423 3.586152 0.122002 1.143825 0.84535305E+01 0.83734378E+02 1.770892 1.672898 -1.170926 2.328235 0.996442 3.480174 9.632336 0.498091 1.241457 -0.717809 0.018295 -0.014379 -0.028200 0.036561 -0.005401 -0.007751 0.004242 0.008190 0.010301 -0.008515 -0.004601 0.013116 1.815491 1.875441 -0.050129 -0.260988 1.402500 0.230492 2.168533 -0.000001 12 H 8.238487 6.095801 7.421068 0.120664 1.143012 0.84413056E+01 0.83536473E+02 1.765627 1.668211 -1.157921 2.333080 0.996583 3.477974 9.604324 0.500629 1.236299 -0.718958 0.018486 0.014863 0.028583 0.037143 0.005387 0.007762 0.004290 0.008412 0.010734 -0.008655 -0.004548 0.013203 1.809931 1.869477 0.049924 0.259963 1.398922 0.229448 2.161394 -0.000001 13 H 10.780138 6.135428 10.375406 0.435441 0.459765 0.29111402E+01 0.22918763E+02 1.132600 1.122879 -1.243158 2.490839 0.999895 2.186380 6.085146 0.479010 1.624179 -0.646886 0.000001 0.022815 -0.022816 0.032266 -0.001401 -0.001402 -0.012480 -0.007236 0.007239 -0.010733 -0.004160 0.014892 1.140313 1.053395 -0.016203 -0.016208 1.183770 -0.115959 1.183773 0.000000 14 H 10.780163 4.871796 0.631814 0.435346 0.459801 0.29109162E+01 0.22913241E+02 1.131967 1.122264 -1.240176 2.492194 0.999911 2.185741 6.079993 0.479576 1.622526 -0.647144 0.000001 -0.022829 0.022828 0.032285 0.001429 0.001430 -0.012524 -0.007245 0.007247 -0.010794 -0.004145 0.014939 1.139671 1.052870 0.016183 0.016185 1.183073 -0.115806 1.183072 0.000000 15 H 7.700110 6.135425 0.631814 0.435479 0.460849 0.29208201E+01 0.23017871E+02 1.135006 1.125236 -1.245286 2.489845 0.999882 2.190643 6.103345 0.478115 1.625599 -0.646637 -0.000267 0.022784 0.022771 0.032214 0.001360 -0.001459 0.012502 -0.007500 0.007529 -0.010698 -0.004307 0.015005 1.142757 1.055591 0.016291 -0.016287 1.186338 0.116284 1.186343 0.000000 16 H 20.020290 4.871799 10.375406 0.435477 0.460866 0.29209681E+01 0.23019344E+02 1.135038 1.125266 -1.245240 2.489875 0.999882 2.190683 6.103510 0.478107 1.625605 -0.646636 0.000265 -0.022772 -0.022785 0.032215 -0.001459 0.001360 0.012499 -0.007511 0.007481 -0.010696 -0.004305 0.015001 1.142789 1.055620 -0.016284 0.016295 1.186376 0.116288 1.186372 0.000000 17 H 13.725910 5.503612 5.503610 0.136588 1.019627 0.72494697E+01 0.69073418E+02 1.640130 1.549077 -1.097127 2.378050 0.997592 3.276933 8.883545 0.517881 1.241284 -0.718129 0.043649 0.000046 0.000027 0.043649 -0.000033 -0.000014 -0.005370 0.020849 -0.032862 -0.014103 -0.001798 0.015901 1.679670 2.188260 0.000010 -0.000019 1.253728 -0.039414 1.597023 -0.000001 18 H 4.485785 0.000000 0.000000 0.136607 1.019549 0.72484422E+01 0.69059755E+02 1.639903 1.548850 -1.095299 2.378817 0.997642 3.276584 8.881751 0.517989 1.241096 -0.718171 0.043617 0.000062 0.000038 0.043617 -0.000020 -0.000025 0.005220 0.026872 -0.014919 -0.013976 -0.001947 0.015922 1.679440 2.188016 -0.000002 -0.000004 1.596747 0.039394 1.253558 -0.000001 19 H 7.834415 0.000000 0.000000 0.136587 1.019632 0.72495107E+01 0.69073884E+02 1.640132 1.549079 -1.097129 2.378048 0.997592 3.276942 8.883565 0.517882 1.241280 -0.718130 -0.043648 -0.000026 -0.000046 0.043648 -0.000015 -0.000033 -0.005370 0.026856 -0.014840 -0.014104 -0.001798 0.015902 1.679673 2.188262 -0.000020 0.000010 1.597027 -0.039414 1.253729 -0.000001 20 H 17.074540 5.503612 5.503610 0.136609 1.019543 0.72483861E+01 0.69059121E+02 1.639900 1.548848 -1.095291 2.378823 0.997642 3.276571 8.881724 0.517987 1.241102 -0.718170 -0.043617 -0.000038 -0.000062 0.043617 -0.000025 -0.000019 0.005219 0.020896 -0.032844 -0.013975 -0.001947 0.015922 1.679438 2.188014 -0.000004 -0.000002 1.253557 0.039394 1.596743 -0.000001 21 C 10.704995 5.160848 6.653864 -0.157872 37.288163 0.44818699E+03 0.10644329E+05 9.775193 7.121716 -0.020727 1.957387 0.999571 30.180121 87.930476 0.607723 0.424367 -1.056498 0.016848 -0.009595 -0.010949 0.022267 0.008443 -0.032613 0.003982 -0.060473 -0.023863 -0.051949 0.016569 0.035379 11.870396 17.156733 -0.711204 3.696741 5.272747 -1.986829 13.181708 -0.000002 22 C 12.092249 5.185174 6.671146 -0.011396 41.028719 0.42004028E+03 0.96887942E+04 10.194703 6.725778 0.012445 2.011319 0.999196 26.695942 73.469436 0.657509 0.403855 -1.083642 -0.023107 0.001632 -0.041848 0.047831 0.011882 -0.005650 -0.007786 -0.013946 -0.052659 -0.019786 -0.004934 0.024719 13.627369 15.144827 -0.433028 4.066081 5.595549 -2.952576 20.141732 -0.000003 23 C 12.828502 4.918359 7.938517 0.619525 25.653647 0.24954099E+03 0.51458560E+04 7.976811 5.572631 0.032430 2.069629 0.999461 21.880440 60.409724 0.636474 0.466670 -1.026397 0.038207 -0.026540 0.044412 0.064316 -0.047500 -0.049801 0.052971 -0.081658 -0.152763 -0.088328 -0.028655 0.116983 10.103205 10.613421 1.244666 3.182650 5.808492 -2.544973 13.887701 -0.000001 24 C 10.704999 5.846376 4.353356 -0.155881 37.221909 0.44723051E+03 0.10615954E+05 9.765805 7.115788 -0.025311 1.956366 0.999588 30.144721 87.804278 0.607761 0.424567 -1.056373 0.016773 0.009678 0.010441 0.022000 -0.008164 0.032314 0.003616 -0.060511 -0.024069 -0.051588 0.016222 0.035366 11.858127 17.139060 0.710318 -3.691247 5.268140 -1.984596 13.167181 -0.000001 25 C 12.092253 5.822050 4.336074 -0.012128 41.028207 0.42006151E+03 0.96890992E+04 10.193334 6.724988 0.012901 2.011599 0.999153 26.697271 73.464782 0.657710 0.403740 -1.083754 -0.022889 -0.001646 0.041494 0.047417 -0.011506 0.005293 -0.007858 -0.014578 -0.052193 -0.019572 -0.004876 0.024449 13.625463 15.143056 0.433597 -4.068004 5.594733 -2.951761 20.138601 -0.000003 26 C 12.828511 6.088865 3.068703 0.618656 25.703412 0.25009689E+03 0.51602941E+04 7.986767 5.578747 0.029420 2.068166 0.999481 21.907381 60.505566 0.636127 0.466655 -1.026385 0.039389 0.025475 -0.044504 0.064661 0.047635 0.049883 0.053198 -0.079562 -0.152950 -0.088243 -0.028537 0.116781 10.116708 10.626923 -1.245589 -3.188446 5.814832 -2.548792 13.908368 -0.000000 27 C 13.785025 9.856969 10.664455 -0.157980 37.297679 0.44835249E+03 0.10649117E+05 9.777336 7.123443 -0.021595 1.957054 0.999591 30.182317 87.937038 0.607604 0.424416 -1.056480 0.017900 0.010435 -0.009811 0.022925 0.032110 0.007560 -0.004429 -0.018160 0.104528 -0.051666 0.015895 0.035771 11.873067 17.159388 -3.699503 -0.712113 13.185897 1.987595 5.273915 -0.000002 28 C 15.172280 9.839688 10.688781 -0.011503 41.007805 0.41986130E+03 0.96832663E+04 10.189900 6.723302 0.015406 2.012356 0.999137 26.691354 73.442392 0.657808 0.403730 -1.083767 -0.021817 0.040909 0.001703 0.046394 0.004901 0.011134 0.007579 0.017368 0.045184 -0.018294 -0.004994 0.023288 13.620035 15.135971 -4.065368 -0.433386 20.131098 2.950738 5.593035 -0.000003 29 C 15.908538 8.572317 10.421966 0.618807 25.681813 0.24986013E+03 0.51540638E+04 7.981972 5.575825 0.028669 2.068207 0.999457 21.895774 60.460832 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0.22108246E+05 9.612065 8.776848 0.005937 1.985877 0.997953 32.948691 90.690915 0.656580 0.349129 -1.149344 -0.000001 0.004903 -0.004913 0.006941 0.014215 0.014193 -0.066382 -0.036360 0.036317 -0.064329 -0.014169 0.078498 10.515032 12.252357 2.117286 2.117242 9.646437 -0.755463 9.646302 -0.000002 71 O 7.700112 5.514617 0.011007 -0.970218 43.029707 0.82819567E+03 0.22135492E+05 9.617724 8.781326 0.007474 1.986338 0.997938 32.960887 90.752016 0.656344 0.349155 -1.149266 0.001147 -0.004746 -0.005003 0.006991 0.014372 -0.014402 0.065883 -0.036884 0.037374 -0.064058 -0.014161 0.078219 10.521651 12.258102 2.119552 -2.118606 9.653874 0.757119 9.652977 -0.000002 72 O 13.860213 5.492603 -0.011007 -0.970250 43.030172 0.82821035E+03 0.22135921E+05 9.617657 8.781289 0.007830 1.986439 0.997929 32.961309 90.752422 0.656360 0.349146 -1.149277 -0.001143 0.004980 0.004725 0.006959 -0.014325 0.014391 0.065866 -0.037060 0.036639 -0.064017 -0.014167 0.078184 10.521566 12.258041 -2.118445 2.119505 9.652899 0.757169 9.653758 -0.000002 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is -0.000143 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= 147708 The rms potential error without charges in kcal/mol is= 3.07665 The rms potential error with partial charges in kcal/mol is= 1.06540 The RRMSE value at monopole order= 0.34629 The rms potential error with partial charges and cloud penetration in kcal/mol is= 1.07099 The RRMSE value at monopole order with cloud penetration is= 0.34810 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.39667 The RRMSE value at dipole order= 0.12893 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.39765 The RRMSE value at dipole order with cloud penetration= 0.12925 ****************************************************** 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.