82 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 11.737000 0.000000 0.000000 }, { 2.657553 11.432173 0.000000 }, { 3.786036 3.006875 11.324072 }] Cr 4.769358 3.873962 5.384143 1.469201 Cr 11.434319 9.167282 0.277893 1.469215 Cr 13.411231 10.565086 5.939929 1.469239 Cr 6.746270 5.271766 11.046179 1.469209 Ag 15.440320 8.597680 8.437340 0.701700 Ag 8.203144 2.849904 8.548768 0.701703 Ag 2.740269 5.841368 2.886732 0.701701 Ag 9.977445 11.589144 2.775304 0.701697 Ag 14.184023 2.749369 8.493054 0.713064 Ag 3.996566 11.689679 2.831018 0.713066 C 3.773107 5.694260 7.168138 0.479345 C 4.625604 6.505545 6.159163 0.482843 C 11.666562 6.698446 1.460805 0.483740 C 11.557396 6.443959 -0.027178 0.492196 C 4.243035 4.221813 10.474767 0.473762 C 5.260622 3.339055 9.720583 0.484983 C 13.672908 13.556696 9.817970 0.479344 C 12.689667 12.910035 10.826945 0.482843 C 7.121489 3.088744 4.201231 0.483739 C 7.394085 3.137452 5.689214 0.492198 C 15.000710 12.765573 6.511341 0.473762 C 15.630135 11.574535 7.265525 0.484984 C 14.407482 8.744788 4.155934 0.479343 C 13.554985 7.933503 5.164909 0.482844 C 6.514027 7.740602 9.863267 0.483741 C 2.837157 4.988214 0.027178 0.492199 C 13.937554 10.217235 0.849305 0.473760 C 12.919967 11.099993 1.603489 0.484983 C 4.507681 0.882352 1.506102 0.479345 C 5.490922 1.529013 0.497127 0.482844 C 11.059100 11.350304 7.122841 0.483745 C 10.786504 11.301596 5.634858 0.492197 C 3.179879 1.673475 4.812731 0.473761 C 2.550454 2.864513 4.058547 0.484984 O 3.729258 4.432721 6.950715 -0.524633 O 5.128487 5.786350 5.237383 -0.499805 O 14.931188 6.282223 8.108036 -0.415362 O 4.737297 7.727751 6.254285 -0.399762 O 11.592775 7.931810 1.795998 -0.502605 O 15.209590 10.498543 10.575551 -0.520858 O 11.866860 5.742667 2.239901 -0.391762 O 15.377465 8.301485 10.830342 -0.396633 O 4.786937 5.123587 11.218758 -0.468693 O 6.467396 3.710219 9.865532 -0.533423 O 14.770578 4.051727 10.385306 -0.391807 O 7.540880 13.802293 9.063787 -0.378972 O 14.911613 13.313762 10.035393 -0.524634 O 9.490282 9.250494 0.424653 -0.499808 O 10.573744 2.821536 8.878072 -0.415364 O 11.473913 13.077981 10.731823 -0.399761 O 5.936864 3.439879 3.866038 -0.502604 O 6.403891 3.505046 6.410557 -0.520856 O 8.007092 2.677235 3.422135 -0.391755 O 8.505878 2.844061 6.155766 -0.396633 O 13.999204 12.439981 5.767350 -0.468698 O 14.995366 10.483144 7.120576 -0.533427 O 12.782678 2.472934 6.600802 -0.391806 O 4.922334 11.722640 7.922321 -0.378976 O 14.451331 10.006327 4.373357 -0.524637 O 13.052102 8.652698 6.086689 -0.499810 O 3.249401 8.156825 3.216036 -0.415364 O 13.443292 6.711297 5.069787 -0.399761 O 6.587814 6.507238 9.528074 -0.502606 O 2.970999 3.940505 0.748521 -0.520857 O 6.313729 8.696381 9.084171 -0.391754 O 2.803124 6.137563 0.493730 -0.396635 O 13.393652 9.315461 0.105314 -0.468692 O 11.713193 10.728829 1.458540 -0.533424 O 3.410011 10.387321 0.938766 -0.391805 O 10.639709 0.636755 2.260285 -0.378973 O 3.268976 1.125286 1.288679 -0.524633 O 8.690307 5.188554 10.899419 -0.499806 O 7.606845 11.617512 2.446000 -0.415362 O 6.706676 1.361067 0.592249 -0.399761 O 12.243725 10.999169 7.458034 -0.502609 O 11.776698 10.934002 4.913515 -0.520861 O 10.173497 11.761813 7.901937 -0.391769 O 9.674711 11.594987 5.168306 -0.396635 O 4.181385 1.999067 5.556722 -0.468690 O 3.185223 3.955904 4.203496 -0.533424 O 5.397911 11.966114 4.723270 -0.391805 O 13.258255 2.716408 3.401751 -0.378971 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 Cr 4.769358 3.873962 5.384143 1.469201 65.087490 0.11227002E+04 0.31264798E+05 14.207749 11.797459 0.940597 2.229238 0.993526 41.080696 102.984540 0.473118 0.464884 -1.107991 0.000474 0.001343 0.006963 0.007107 -0.007320 -0.000165 -0.040598 -0.010501 0.076559 -0.036858 -0.016196 0.053054 16.548635 19.013122 -1.648101 0.681380 17.125447 4.284201 13.507336 2.288403 2 Cr 11.434319 9.167282 0.277893 1.469215 65.086736 0.11226854E+04 0.31264300E+05 14.207690 11.797420 0.940595 2.229240 0.993526 41.080293 102.983568 0.473117 0.464887 -1.107989 -0.001416 -0.000157 -0.006963 0.007107 -0.008896 -0.039582 0.009032 0.002955 0.076515 -0.036865 -0.016184 0.053048 16.548558 16.495185 -1.062787 4.327181 19.643221 -0.306363 13.507267 2.288287 3 Cr 13.411231 10.565086 5.939929 1.469239 65.085117 0.11226513E+04 0.31263163E+05 14.207590 11.797345 0.940574 2.229237 0.993526 41.079497 102.981808 0.473111 0.464895 -1.107982 -0.000474 -0.001344 -0.006962 0.007107 -0.007320 -0.000161 -0.040583 -0.010512 0.076532 -0.036841 -0.016197 0.053038 16.548435 19.012890 -1.648071 0.681380 17.125235 4.284133 13.507182 2.288283 4 Cr 6.746270 5.271766 11.046179 1.469209 65.086409 0.11226782E+04 0.31264078E+05 14.207705 11.797430 0.940573 2.229232 0.993526 41.080234 102.983699 0.473113 0.464891 -1.107986 0.001416 0.000157 0.006963 0.007107 -0.008892 -0.039571 0.009038 0.002970 0.076569 -0.036850 -0.016201 0.053051 16.548578 16.495205 -1.062784 4.327196 19.643242 -0.306362 13.507289 2.288388 5 Ag 15.440320 8.597680 8.437340 0.701700 132.633878 0.34501920E+04 0.12256770E+06 20.673332 19.147949 1.558032 2.220983 0.998761 73.827818 185.122203 0.432654 0.398504 -1.195138 0.023589 0.025211 -0.003906 0.034746 0.037765 -0.023694 -0.057112 -0.078381 -0.006628 -0.053344 -0.041554 0.094898 22.478863 13.337806 -3.170211 3.099747 28.068148 2.205778 26.030635 -0.241492 6 Ag 8.203144 2.849904 8.548768 0.701703 132.633877 0.34501912E+04 0.12256766E+06 20.673324 19.147940 1.558045 2.220987 0.998761 73.827839 185.122208 0.432654 0.398504 -1.195139 -0.029895 -0.017269 0.003906 0.034745 0.016604 -0.060994 -0.010148 0.103663 -0.006625 -0.053345 -0.041554 0.094899 22.478855 25.914594 -6.093837 2.850362 15.491343 2.519798 26.030628 -0.241548 7 Ag 2.740269 5.841368 2.886732 0.701701 132.634365 0.34502084E+04 0.12256844E+06 20.673386 19.147997 1.558067 2.220992 0.998761 73.827935 185.122645 0.432653 0.398504 -1.195138 -0.023592 -0.025210 0.003907 0.034748 0.037767 -0.023698 -0.057113 -0.078417 -0.006587 -0.053365 -0.041544 0.094909 22.478922 13.337845 -3.170224 3.099775 28.068221 2.205758 26.030700 -0.241489 8 Ag 9.977445 11.589144 2.775304 0.701697 132.634553 0.34502146E+04 0.12256872E+06 20.673423 19.148030 1.558037 2.220984 0.998761 73.827909 185.122710 0.432652 0.398505 -1.195138 0.029897 0.017269 -0.003906 0.034746 0.016601 -0.060994 -0.010151 0.103682 -0.006599 -0.053358 -0.041547 0.094905 22.478966 25.914729 -6.093882 2.850360 15.491429 2.519824 26.030741 -0.241492 9 Ag 14.184023 2.749369 8.493054 0.713064 143.662285 0.35275323E+04 0.12581611E+06 21.683102 19.296264 1.649999 2.249503 0.998018 73.589240 183.956840 0.433845 0.395828 -1.199014 -0.003149 0.003965 0.000000 0.005064 -0.025267 -0.037914 -0.030111 -0.011747 0.010717 -0.062960 0.024155 0.038806 24.874710 27.464263 11.705616 3.409539 22.022024 2.707862 25.137842 -0.321973 10 Ag 3.996566 11.689679 2.831018 0.713066 143.662015 0.35275236E+04 0.12581571E+06 21.683066 19.296233 1.650005 2.249506 0.998018 73.589202 183.956630 0.433845 0.395828 -1.199014 0.003149 -0.003965 0.000001 0.005063 -0.025266 -0.037914 -0.030112 -0.011749 0.010714 -0.062960 0.024154 0.038806 24.874668 27.464225 11.705597 3.409545 22.021993 2.707861 25.137785 -0.321986 11 C 3.773107 5.694260 7.168138 0.479345 23.503342 0.29316798E+03 0.63164384E+04 7.548480 6.095624 0.047968 2.063372 0.999345 23.712837 67.702598 0.598135 0.475282 -1.018085 -0.075876 -0.091381 0.069168 0.137447 -0.015211 0.111770 -0.017982 0.144078 -0.057339 -0.092995 -0.063161 0.156156 8.379036 5.177581 -0.255835 -1.851075 11.509328 1.697578 8.450199 -0.001286 12 C 4.625604 6.505545 6.159163 0.482843 24.122065 0.28862941E+03 0.61741628E+04 7.602520 6.008407 0.004994 2.050137 0.999217 23.365843 65.764556 0.610463 0.469039 -1.024811 0.093652 0.046500 -0.088663 0.137091 -0.023302 0.078942 -0.019523 0.185872 0.012868 -0.099306 -0.042056 0.141362 8.577959 5.119228 -0.270595 -1.385430 13.375049 1.481220 7.239600 -0.000994 13 C 11.666562 6.698446 1.460805 0.483740 23.938428 0.27917602E+03 0.58977360E+04 7.462366 5.835994 0.078223 2.078019 0.999372 22.812961 62.943288 0.633747 0.457491 -1.035535 -0.022298 0.037742 0.109243 0.117710 0.031941 -0.037774 0.026321 0.193926 -0.237570 -0.106722 -0.039928 0.146650 8.382602 4.351890 -1.201243 0.899602 11.281810 -1.287972 9.514108 -0.000719 14 C 11.557396 6.443959 -0.027178 0.492196 23.756961 0.27605528E+03 0.58389781E+04 7.501142 5.847288 -0.001922 2.049321 0.999475 23.063043 64.517993 0.623478 0.464456 -1.027473 -0.016491 -0.008210 -0.103282 0.104912 0.019951 -0.024286 -0.037641 0.221474 -0.253886 -0.115187 -0.042845 0.158032 8.493195 4.216713 -1.001279 0.508482 11.983413 1.141919 9.279457 -0.001953 15 C 4.243035 4.221813 10.474767 0.473762 24.134362 0.29532237E+03 0.63776422E+04 7.685890 6.120897 -0.092645 2.014084 0.999066 23.876677 68.359035 0.596180 0.475735 -1.017343 -0.075057 0.090919 0.071389 0.137827 -0.016357 -0.006264 -0.081473 -0.119398 0.154486 -0.090814 -0.034042 0.124855 8.711649 11.861576 2.149129 0.761863 7.532570 2.142106 6.740800 -0.001926 16 C 5.260622 3.339055 9.720583 0.484983 23.052736 0.28166283E+03 0.60221138E+04 7.482658 6.003150 -0.022373 2.043595 0.999108 23.625469 67.707176 0.597072 0.479800 -1.013319 0.113967 -0.062936 -0.038585 0.135788 -0.017942 0.018962 -0.122491 -0.063387 0.165689 -0.095593 -0.062314 0.157906 8.359495 10.391766 1.597379 0.578812 7.639700 2.843534 7.047020 -0.002903 17 C 13.672908 13.556696 9.817970 0.479344 23.503317 0.29316772E+03 0.63164312E+04 7.548478 6.095624 0.047968 2.063373 0.999345 23.712811 67.702518 0.598135 0.475282 -1.018085 0.106187 0.053213 -0.069168 0.137447 0.018125 0.007793 0.112939 -0.142724 -0.057338 -0.092995 -0.063161 0.156156 8.379034 11.071862 -1.626034 1.234357 5.615044 -2.187372 8.450195 -0.001284 18 C 12.689667 12.910035 10.826945 0.482843 24.122018 0.28862893E+03 0.61741488E+04 7.602507 6.008400 0.004997 2.050138 0.999217 23.365805 65.764388 0.610464 0.469039 -1.024811 -0.066498 -0.080691 0.088661 0.137091 0.020081 -0.001142 0.081312 -0.187369 0.012869 -0.099306 -0.042056 0.141362 8.577942 12.832397 -2.063620 1.129049 5.661839 -1.684832 7.239591 -0.000992 19 C 7.121489 3.088744 4.201231 0.483739 23.938571 0.27917795E+03 0.58977872E+04 7.462391 5.836010 0.078219 2.078017 0.999372 22.813065 62.943644 0.633747 0.457491 -1.035536 -0.031715 0.030265 -0.109244 0.117712 0.071434 0.017083 -0.042753 -0.145863 -0.237573 -0.106721 -0.039929 0.146650 8.382632 10.396704 -2.606439 -1.050834 5.237048 1.167874 9.514144 -0.000717 20 C 7.394085 3.137452 5.689214 0.492198 23.757025 0.27605610E+03 0.58390007E+04 7.501158 5.847299 -0.001927 2.049319 0.999475 23.063080 64.518155 0.623477 0.464456 -1.027473 0.011731 0.014204 0.103284 0.104914 0.066750 -0.042162 -0.015132 -0.181165 -0.253890 -0.115187 -0.042846 0.158033 8.493214 11.143601 -2.611522 1.227405 5.056563 0.236715 9.279479 -0.001956 21 C 15.000710 12.765573 6.511341 0.473762 24.134310 0.29532166E+03 0.63776221E+04 7.685876 6.120888 -0.092638 2.014087 0.999066 23.876629 68.358837 0.596180 0.475735 -1.017343 -0.071563 0.093693 -0.071388 0.137826 -0.041014 -0.080775 0.012345 0.092724 0.154486 -0.090814 -0.034040 0.124855 8.711632 8.702455 2.883497 2.258974 10.691653 0.257051 6.740789 -0.001925 22 C 15.630135 11.574535 7.265525 0.484984 23.052651 0.28166161E+03 0.60220813E+04 7.482642 6.003139 -0.022369 2.043597 0.999108 23.625409 67.706967 0.597072 0.479800 -1.013319 0.035496 -0.125257 0.038585 0.135787 -0.030083 -0.115016 0.046204 0.041059 0.165690 -0.095593 -0.062313 0.157906 8.359477 8.485364 2.040538 2.900734 9.546062 -0.080067 7.047005 -0.002903 23 C 14.407482 8.744788 4.155934 0.479343 23.503293 0.29316732E+03 0.63164197E+04 7.548466 6.095614 0.047975 2.063375 0.999345 23.712805 67.702447 0.598136 0.475281 -1.018085 0.075874 0.091380 -0.069167 0.137446 -0.015210 0.111768 -0.017983 0.144077 -0.057339 -0.092994 -0.063159 0.156153 8.379019 5.177572 -0.255835 -1.851068 11.509309 1.697575 8.450177 -0.001285 24 C 13.554985 7.933503 5.164909 0.482844 24.121957 0.28862816E+03 0.61741260E+04 7.602487 6.008387 0.005010 2.050143 0.999217 23.365753 65.764137 0.610465 0.469038 -1.024812 -0.093652 -0.046499 0.088661 0.137090 -0.023301 0.078940 -0.019524 0.185871 0.012869 -0.099306 -0.042054 0.141360 8.577917 5.119209 -0.270593 -1.385425 13.374973 1.481208 7.239569 -0.000993 25 C 6.514027 7.740602 9.863267 0.483741 23.938490 0.27917694E+03 0.58977589E+04 7.462369 5.835996 0.078229 2.078020 0.999372 22.813007 62.943390 0.633749 0.457490 -1.035536 0.022298 -0.037744 -0.109242 0.117709 0.031940 -0.037774 0.026321 0.193920 -0.237566 -0.106720 -0.039926 0.146646 8.382605 4.351890 -1.201242 0.899602 11.281811 -1.287969 9.514115 -0.000717 26 C 2.837157 4.988214 0.027178 0.492199 23.756970 0.27605537E+03 0.58389813E+04 7.501146 5.847290 -0.001924 2.049320 0.999475 23.063057 64.518066 0.623478 0.464456 -1.027473 0.016491 0.008210 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0.019266 0.033434 0.008774 0.004494 -0.005247 -0.034481 -0.008867 0.043348 9.855041 10.641930 3.789526 2.402175 10.667644 2.898441 8.255549 -0.024699 68 O 11.713193 10.728829 1.458540 -0.533424 42.646957 0.65842398E+03 0.16723058E+05 9.816418 8.057321 -0.137819 1.990780 0.997725 28.752399 78.790889 0.652212 0.369749 -1.125739 0.036212 0.084160 0.037412 0.098964 0.023644 0.025663 -0.045507 -0.028068 -0.015723 -0.064100 0.011446 0.052654 11.139032 15.869742 1.836919 1.104085 8.923094 2.848393 8.624259 -0.015316 69 O 3.410011 10.387321 0.938766 -0.391805 29.036401 0.42887013E+03 0.97678081E+04 7.577554 6.483277 0.307198 2.189508 0.996414 25.422977 65.579201 0.731712 0.367531 -1.129496 -0.004867 -0.046632 -0.031024 0.056220 0.028563 0.016769 -0.031704 0.022614 -0.001051 -0.054215 0.022047 0.032169 8.406958 12.520374 2.552434 0.734192 6.125127 0.145959 6.575374 -0.047123 70 O 10.639709 0.636755 2.260285 -0.378973 28.232453 0.42444090E+03 0.96233558E+04 7.378091 6.429924 0.626302 2.299579 0.996685 25.123455 64.255602 0.739556 0.365280 -1.133409 -0.039622 0.030878 -0.008697 0.050980 0.036310 0.048622 -0.035403 -0.113574 0.103138 -0.107585 0.034659 0.072927 8.007396 7.649935 2.086944 1.424300 8.361010 2.799569 8.011242 -0.034115 71 O 3.268976 1.125286 1.288679 -0.524633 41.582716 0.65132651E+03 0.16486524E+05 9.685201 8.040169 -0.109212 2.005128 0.996934 28.518496 77.839309 0.650149 0.372188 -1.124675 0.033638 -0.059163 0.059108 0.090142 -0.020756 0.041060 0.037647 -0.040367 -0.100321 -0.078081 0.024632 0.053449 11.020824 16.122087 -1.813095 2.069376 7.177783 -1.801326 9.762602 -0.017720 72 O 8.690307 5.188554 10.899419 -0.499806 30.958951 0.46579742E+03 0.10826828E+05 7.810364 6.669446 0.275903 2.140578 0.998780 26.946678 70.148840 0.735848 0.358108 -1.137208 0.113997 0.016148 0.004616 0.115228 0.000963 0.037678 -0.000133 -0.013460 -0.045256 -0.045652 0.014255 0.031397 8.581030 10.670574 -2.946646 2.763088 7.142432 -2.134113 7.930084 -0.015639 73 O 7.606845 11.617512 2.446000 -0.415362 28.298874 0.43731690E+03 0.10002324E+05 7.404018 6.515329 0.487630 2.236068 0.996958 25.892605 66.788791 0.735688 0.364005 -1.132963 -0.033287 -0.010658 0.001482 0.034984 -0.025996 0.061648 0.023504 -0.100486 0.067538 -0.102287 0.041855 0.060432 7.929337 8.488864 -1.928254 2.347691 6.155742 -2.064031 9.143407 -0.028317 74 O 6.706676 1.361067 0.592249 -0.399761 27.852430 0.39759836E+03 0.88700945E+04 7.298706 6.182482 0.621824 2.289180 0.997370 25.266004 64.132162 0.761570 0.360506 -1.136966 -0.002967 0.040466 -0.033432 0.052574 -0.030372 0.029704 0.047888 0.007619 -0.122359 -0.083544 0.030568 0.052976 8.120788 13.185605 -1.984238 1.009427 5.339742 -0.019720 5.837019 -0.042445 75 O 12.243725 10.999169 7.458034 -0.502609 32.290385 0.48874194E+03 0.11492043E+05 8.063291 6.866801 0.396706 2.183446 0.998388 27.010628 70.612233 0.719992 0.361793 -1.134842 -0.074108 0.007511 0.070647 0.102661 0.007581 -0.001338 -0.015810 0.010545 -0.161565 -0.057032 0.019983 0.037049 8.886167 13.312085 -2.982934 0.086677 6.164707 0.519365 7.181709 -0.019977 76 O 11.776698 10.934002 4.913515 -0.520861 38.118894 0.58367242E+03 0.14355993E+05 9.092046 7.564909 0.131590 2.085088 0.997478 27.981095 74.968417 0.677287 0.367680 -1.129560 -0.061973 0.024036 -0.029828 0.072857 0.017889 -0.053861 0.013383 -0.026299 -0.173039 -0.089284 0.035185 0.054099 10.275465 14.674585 -3.818974 -1.157940 6.863191 1.117168 9.288620 -0.016030 77 O 10.173497 11.761813 7.901937 -0.391769 25.548929 0.36723273E+03 0.80039859E+04 6.762165 5.841839 0.744810 2.317468 0.999204 25.024789 62.083156 0.806403 0.348489 -1.150592 -0.006519 -0.043203 0.003808 0.043857 0.010732 -0.058526 0.006722 -0.038143 -0.183934 -0.094664 0.040421 0.054243 7.322318 8.333508 -1.826563 -3.093882 5.743601 1.743756 7.889846 -0.060081 78 O 9.674711 11.594987 5.168306 -0.396635 28.169062 0.40674820E+03 0.91226748E+04 7.352973 6.252342 0.540992 2.262236 0.997548 25.288109 64.283291 0.757737 0.360405 -1.137458 -0.002006 -0.014927 0.019709 0.024805 0.009950 0.023574 -0.022268 -0.006858 -0.188166 -0.073796 0.031563 0.042233 8.119168 11.460920 -2.301648 2.833139 5.572208 -0.705121 7.324376 -0.043491 79 O 4.181385 1.999067 5.556722 -0.468690 35.693094 0.54768292E+03 0.13268346E+05 8.751676 7.377898 0.038576 2.080467 0.995362 27.015929 72.016963 0.678346 0.372707 -1.124867 -0.017662 -0.111903 0.007441 0.113532 0.018283 0.016116 0.030580 0.012962 -0.005247 -0.034482 -0.008867 0.043349 9.855043 12.337842 3.395295 3.367078 8.971736 1.683509 8.255551 -0.024704 80 O 3.185223 3.955904 4.203496 -0.533424 42.647095 0.65842648E+03 0.16723139E+05 9.816439 8.057337 -0.137821 1.990779 0.997725 28.752462 78.791129 0.652212 0.369749 -1.125739 -0.090173 -0.016217 -0.037411 0.098964 0.015029 -0.038513 0.035300 0.046049 -0.015724 -0.064099 0.011446 0.052653 11.139057 10.089514 3.180622 3.024424 14.703373 0.430463 8.624284 -0.015319 81 O 5.397911 11.966114 4.723270 -0.391805 29.036463 0.42887116E+03 0.97678382E+04 7.577568 6.483287 0.307186 2.189504 0.996414 25.422989 65.579268 0.731711 0.367532 -1.129496 0.046521 -0.005819 0.031025 0.056219 0.030623 -0.027083 0.023512 0.004901 -0.001052 -0.054216 0.022047 0.032169 8.406975 7.578868 3.701165 0.308409 11.066671 0.682077 6.575387 -0.047120 82 O 13.258255 2.716408 3.401751 -0.378971 28.232435 0.42444036E+03 0.96233397E+04 7.378083 6.429917 0.626309 2.299582 0.996685 25.123457 64.255580 0.739557 0.365279 -1.133410 -0.021106 0.045584 0.008698 0.050980 0.007539 -0.023475 0.055376 0.133962 0.103140 -0.107587 0.034659 0.072927 8.007388 9.245077 1.716132 3.049356 6.765853 0.753416 8.011235 -0.034114 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 6.044374 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= 57214 The rms potential error without charges in kcal/mol is= 5.61210 The rms potential error with partial charges in kcal/mol is= 0.88878 The RRMSE value at monopole order= 0.15837 The rms potential error with partial charges and cloud penetration in kcal/mol is= 0.89085 The RRMSE value at monopole order with cloud penetration is= 0.15874 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.76157 The RRMSE value at dipole order= 0.13570 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.75763 The RRMSE value at dipole order with cloud penetration= 0.13500 ****************************************************** 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.