224 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 15.458200 0.000000 0.000000 }, { -7.729100 13.387194 0.000000 }, { 0.000000 0.000000 16.523500 }] Zn 0.000000 8.924707 5.316271 0.958067 Zn 7.729100 4.462487 11.207229 0.958067 Ag 2.518218 11.679390 3.919539 0.521022 Ag 1.126439 5.366658 3.919539 0.521024 Ag -3.644657 9.728340 3.919539 0.521024 Ag 5.210882 1.707804 12.603961 0.521022 Ag 6.602661 8.020536 12.603961 0.521024 Ag 11.373757 3.658854 12.603961 0.521024 H 0.602097 13.061885 4.643103 0.148813 H 1.194146 11.182323 8.631876 0.127268 H 9.273374 0.851426 6.120304 0.112514 H 2.196610 12.452768 10.304055 0.120175 H 10.256516 2.115177 7.772654 0.121185 H -1.116855 10.542415 1.615998 0.122995 H 6.788469 0.710860 3.438540 0.116540 H -1.731318 11.579923 16.153374 0.128698 H 6.082029 1.749706 1.485463 0.121450 H 3.281776 6.334820 4.643103 0.148815 H 1.358003 6.761872 8.631876 0.127269 H 3.829769 4.930504 6.120304 0.112514 H 1.957008 5.258490 10.304055 0.120176 H 4.432639 3.447202 7.772654 0.121185 H 1.959327 9.083211 1.615998 0.122996 H 4.950489 7.152778 3.438540 0.116540 H 3.165066 9.096598 16.153374 0.128698 H 6.203376 7.245149 1.485463 0.121450 H -3.883873 7.377683 4.643103 0.148815 H -2.552149 8.830193 8.631876 0.127269 H 10.084157 7.605265 6.120304 0.112514 H -4.153618 9.063130 10.304055 0.120176 H 8.498145 7.824815 7.772654 0.121185 H -0.842472 7.148762 1.615998 0.122997 H 11.448343 5.523556 3.438540 0.116540 H -1.433748 6.097867 16.153374 0.128698 H 10.901896 4.392338 1.485463 0.121450 H 7.127003 0.325309 11.880396 0.148813 H 6.534954 2.204871 7.891624 0.127268 H -1.544274 12.535768 10.403196 0.112514 H 5.532490 0.934426 6.219445 0.120175 H -2.527416 11.272017 8.750846 0.121185 H 8.845955 2.844779 14.907502 0.122995 H 0.940631 12.676334 13.084960 0.116540 H 9.460418 1.807271 0.370126 0.128698 H 1.647071 11.637488 15.038037 0.121450 H 4.447324 7.052374 11.880396 0.148815 H 6.371097 6.625322 7.891624 0.127269 H 3.899331 8.456690 10.403196 0.112514 H 5.772092 8.128704 6.219445 0.120176 H 3.296461 9.939992 8.750846 0.121185 H 5.769773 4.303983 14.907502 0.122996 H 2.778611 6.234416 13.084960 0.116540 H 4.564034 4.290596 0.370126 0.128698 H 1.525724 6.142045 15.038037 0.121450 H 11.612973 6.009511 11.880396 0.148815 H 10.281249 4.557001 7.891624 0.127270 H -2.355057 5.781929 10.403196 0.112514 H 11.882718 4.324064 6.219445 0.120176 H -0.769045 5.562379 8.750846 0.121185 H 8.571572 6.238432 14.907502 0.122997 H -3.719243 7.863638 13.084960 0.116540 H 9.162848 7.289327 0.370126 0.128698 H -3.172796 8.994856 15.038037 0.121451 C -0.496208 11.502277 3.950769 0.387230 C 0.295252 12.214476 4.876085 -0.493857 C 0.646926 11.680327 6.166570 0.378528 C 1.273756 12.570575 7.195984 0.017652 C 1.465437 12.053829 8.448466 -0.097211 C 9.402450 0.480600 6.963003 -0.105704 C 2.061351 12.815561 9.459704 -0.113013 C 9.987543 1.242332 7.947804 -0.097217 C 10.166858 0.696134 9.193675 0.058485 C 10.772820 1.488656 10.223089 0.328913 C -0.934448 12.218492 2.721420 0.024381 C -1.199556 11.470148 1.584604 -0.110465 C 6.623066 0.202147 2.678459 -0.094016 C -1.587557 12.080604 0.399869 -0.121657 C 6.204921 0.827329 1.510248 -0.112815 C 5.976913 0.065597 0.396564 0.054220 C 5.564179 0.718892 15.692368 0.324730 C 2.480268 8.065784 3.950769 0.387221 C 2.701320 7.024261 4.876085 -0.493856 C 2.062897 6.986777 6.166570 0.378532 C 2.520460 5.998802 7.195984 0.017651 C 1.977104 6.091173 8.448466 -0.097210 C 3.444087 5.004133 6.963003 -0.105704 C 2.338826 5.194231 9.459704 -0.113014 C 3.811219 4.116562 7.947804 -0.097216 C 3.248541 4.234369 9.193675 0.058485 C 3.631904 3.313331 10.223089 0.328911 C 3.319648 8.087204 2.721420 0.024381 C 2.804117 8.690966 1.584604 -0.110464 C 4.592631 7.550377 2.678459 -0.094016 C 3.526788 8.721757 0.399869 -0.121656 C 5.343127 7.599910 1.510248 -0.112815 C 4.797452 8.178237 0.396564 0.054220 C 5.569589 8.209027 15.692368 0.324731 C -1.984060 7.206327 3.950769 0.387230 C -2.996572 7.535652 4.876085 -0.493854 C -2.709822 8.107285 6.166570 0.378529 C -3.794215 8.205011 7.195984 0.017652 C -3.442541 8.629385 8.448466 -0.097209 C 10.340763 7.902461 6.963003 -0.105704 C -4.400177 8.764596 9.459704 -0.113013 C 9.388538 8.028300 7.947804 -0.097216 C 9.771901 8.456690 9.193675 0.058484 C 8.782576 8.585208 10.223089 0.328911 C -2.385200 6.468692 2.721420 0.024381 C -1.604561 6.613274 1.584604 -0.110464 C 11.971603 5.634670 2.678459 -0.094016 C -1.939231 5.972027 0.399869 -0.121656 C 11.639252 4.959955 1.510248 -0.112815 C 12.412935 5.143360 0.396564 0.054221 C 12.053531 4.459274 15.692368 0.324730 C 8.225308 1.884917 12.572731 0.387230 C 7.433848 1.172718 11.647415 -0.493857 C 7.082174 1.706867 10.356930 0.378528 C 6.455344 0.816619 9.327516 0.017652 C 6.263663 1.333365 8.075034 -0.097211 C -1.673350 12.906594 9.560497 -0.105705 C 5.667749 0.571633 7.063796 -0.113013 C -2.258443 12.144862 8.575697 -0.097217 C -2.437758 12.691060 7.329825 0.058485 C -3.043720 11.898538 6.300411 0.328912 C 8.663548 1.168702 13.802080 0.024381 C 8.928656 1.917046 14.938896 -0.110465 C 1.106034 13.185047 13.845041 -0.094017 C 9.316657 1.306590 16.123631 -0.121656 C 1.524179 12.559865 15.013252 -0.112815 C 1.752187 13.321597 16.126936 0.054220 C 2.164921 12.668302 0.831132 0.324729 C 5.248832 5.321410 12.572731 0.387221 C 5.027780 6.362933 11.647415 -0.493856 C 5.666203 6.400417 10.356930 0.378531 C 5.208640 7.388392 9.327516 0.017651 C 5.751996 7.296021 8.075034 -0.097209 C 4.285013 8.383061 9.560497 -0.105705 C 5.390274 8.192963 7.063796 -0.113013 C 3.917881 9.270632 8.575697 -0.097216 C 4.480559 9.152825 7.329825 0.058486 C 4.097196 10.073863 6.300411 0.328910 C 4.409452 5.299990 13.802080 0.024381 C 4.924983 4.696228 14.938896 -0.110464 C 3.136469 5.836817 13.845041 -0.094016 C 4.202312 4.665437 16.123631 -0.121655 C 2.385973 5.787284 15.013252 -0.112815 C 2.931648 5.208957 16.126936 0.054220 C 2.159511 5.178167 0.831132 0.324731 C 9.713160 6.180867 12.572731 0.387230 C 10.725672 5.851542 11.647415 -0.493855 C 10.438922 5.279909 10.356930 0.378529 C 11.523315 5.182183 9.327516 0.017652 C 11.171641 4.757809 8.075034 -0.097208 C -2.611663 5.484733 9.560497 -0.105704 C 12.129277 4.622598 7.063796 -0.113013 C -1.659438 5.358894 8.575697 -0.097217 C -2.042801 4.930504 7.329825 0.058485 C -1.053476 4.801986 6.300411 0.328911 C 10.114300 6.918502 13.802080 0.024381 C 9.333661 6.773920 14.938896 -0.110464 C -4.242503 7.752524 13.845041 -0.094016 C 9.668331 7.415167 16.123631 -0.121655 C -3.910152 8.427239 15.013252 -0.112815 C -4.683835 8.243834 16.126936 0.054221 C -4.324431 8.927920 0.831132 0.324729 N 5.268927 1.246348 14.740614 -0.382665 N 11.251251 2.089741 11.080659 -0.386900 N 6.174005 8.200995 14.740614 -0.382665 N 3.913243 2.598454 11.080659 -0.386899 N 11.744367 3.939851 14.740614 -0.382665 N 8.022806 8.698999 11.080659 -0.386900 N 2.460173 12.140846 1.782886 -0.382665 N -3.522151 11.297453 5.442841 -0.386900 N 1.555095 5.186199 1.782886 -0.382665 N 3.815857 10.788740 5.442841 -0.386899 N -4.015267 9.447343 1.782886 -0.382665 N -0.293706 4.688195 5.442841 -0.386899 O -0.887764 10.306265 4.062798 -0.494616 O 0.423555 10.503592 6.541323 -0.438338 O 1.640270 9.002888 4.062798 -0.494610 O 1.155500 7.768589 6.541323 -0.438348 O -0.752505 7.465235 4.062798 -0.494634 O -1.579055 8.502207 6.541323 -0.438340 O 8.616864 3.080929 12.460702 -0.494616 O 7.305545 2.883602 9.982177 -0.438337 O 6.088830 4.384306 12.460702 -0.494610 O 6.573600 5.618605 9.982177 -0.438347 O 8.481605 5.921959 12.460702 -0.494634 O 9.308155 4.884987 9.982177 -0.438339 P 9.372307 3.154023 4.165574 1.381784 P 5.774411 3.693527 4.165574 1.381786 P 8.040583 6.539644 4.165574 1.381785 P -1.643207 10.233171 12.357926 1.381781 P 1.954689 9.693667 12.357926 1.381782 P -0.311483 6.847550 12.357926 1.381782 F 9.394721 1.465898 4.173836 -0.383074 F 7.538964 3.022828 4.268020 -0.372659 F 9.221589 3.152684 2.500006 -0.381640 F 9.335207 3.140636 5.900542 -0.392390 F 10.983824 3.259782 4.155660 -0.337701 F 4.301244 4.518178 4.173836 -0.383073 F 6.577464 5.346845 4.268020 -0.372660 F 5.848610 3.824721 2.500006 -0.381641 F 5.781367 3.732350 5.900542 -0.392391 F 5.060242 2.245032 4.155660 -0.337698 F 9.491335 7.403118 4.173836 -0.383074 F 9.070872 5.017520 4.268020 -0.372660 F 8.117101 6.409788 2.500006 -0.381641 F 8.070726 6.514209 5.900542 -0.392391 F 7.143234 7.882380 4.155660 -0.337699 F -1.665621 11.921296 12.349664 -0.383074 F 0.190136 10.364366 12.255480 -0.372660 F -1.492489 10.234510 14.023494 -0.381640 F -1.606107 10.246558 10.622958 -0.392391 F -3.254724 10.127412 12.367840 -0.337700 F 3.427856 8.869016 12.349664 -0.383073 F 1.151636 8.040349 12.255480 -0.372661 F 1.880490 9.562473 14.023494 -0.381641 F 1.947733 9.654844 10.622958 -0.392391 F 2.668858 11.142162 12.367840 -0.337698 F -1.762235 5.984076 12.349664 -0.383074 F -1.341772 8.369674 12.255480 -0.372660 F -0.388001 6.977406 14.023494 -0.381641 F -0.341626 6.872985 10.622958 -0.392391 F 0.585866 5.504814 12.367840 -0.337699 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 Zn 0.000000 8.924707 5.316271 0.958067 80.001949 0.14076813E+04 0.42044042E+05 16.709556 13.454489 0.182710 1.948542 0.995812 44.259405 120.073404 0.425250 0.482238 -1.083201 -0.000001 0.000003 0.004919 0.004919 -0.000003 0.000016 0.000007 -0.000118 0.197885 -0.033040 -0.032922 0.065962 21.079564 24.340871 -0.000027 0.000058 24.338738 -0.000022 14.559082 0.000002 2 Zn 7.729100 4.462487 11.207229 0.958067 80.001961 0.14076817E+04 0.42044054E+05 16.709557 13.454490 0.182711 1.948542 0.995812 44.259406 120.073405 0.425250 0.482238 -1.083201 0.000001 -0.000003 -0.004919 0.004919 -0.000003 0.000016 0.000007 -0.000118 0.197886 -0.033040 -0.032922 0.065962 21.079564 24.340872 -0.000027 0.000058 24.338739 -0.000022 14.559081 0.000002 3 Ag 2.518218 11.679390 3.919539 0.521022 172.195047 0.42744842E+04 0.16136813E+06 24.697622 21.595654 1.123562 2.049594 0.997658 81.245679 215.030417 0.396544 0.409148 -1.178732 0.015227 -0.025016 -0.006183 0.029931 -0.018924 0.049911 -0.024213 -0.110632 0.135332 -0.096344 0.015615 0.080729 29.022181 21.627037 -6.696244 4.385998 28.218302 -10.224409 37.221204 0.000008 4 Ag 1.126439 5.366658 3.919539 0.521024 172.191523 0.42743899E+04 0.16136358E+06 24.697210 21.595348 1.123562 2.049595 0.997658 81.245340 215.028431 0.396549 0.409145 -1.178735 -0.029278 -0.000684 -0.006185 0.029932 -0.038455 -0.045921 -0.031120 0.088083 0.135290 -0.096345 0.015628 0.080717 29.021645 32.368916 0.494048 -11.047405 17.475518 1.313822 37.220500 0.000007 5 Ag -3.644657 9.728340 3.919539 0.521024 172.191733 0.42743915E+04 0.16136366E+06 24.697231 21.595354 1.123575 2.049598 0.997658 81.245358 215.028490 0.396549 0.409145 -1.178735 0.014046 0.025696 -0.006182 0.029930 0.057362 -0.003984 0.055330 0.022553 0.135314 -0.096339 0.015616 0.080723 29.021668 20.770956 6.201959 6.661458 29.073488 8.910328 37.220560 0.000007 6 Ag 5.210882 1.707804 12.603961 0.521022 172.195040 0.42744840E+04 0.16136812E+06 24.697622 21.595654 1.123561 2.049593 0.997658 81.245676 215.030409 0.396544 0.409148 -1.178732 -0.015227 0.025016 0.006183 0.029931 -0.018924 0.049911 -0.024213 -0.110631 0.135332 -0.096344 0.015616 0.080729 29.022180 21.627037 -6.696243 4.385997 28.218300 -10.224409 37.221204 0.000008 7 Ag 6.602661 8.020536 12.603961 0.521024 172.191471 0.42743883E+04 0.16136350E+06 24.697204 21.595343 1.123562 2.049595 0.997658 81.245332 215.028393 0.396549 0.409145 -1.178735 0.029278 0.000683 0.006185 0.029932 -0.038455 -0.045921 -0.031120 0.088083 0.135291 -0.096345 0.015628 0.080717 29.021638 32.368907 0.494049 -11.047402 17.475513 1.313822 37.220492 0.000007 8 Ag 11.373757 3.658854 12.603961 0.521024 172.191707 0.42743906E+04 0.16136361E+06 24.697228 21.595351 1.123575 2.049598 0.997658 81.245353 215.028467 0.396549 0.409145 -1.178735 -0.014046 -0.025696 0.006182 0.029930 0.057362 -0.003984 0.055330 0.022553 0.135314 -0.096339 0.015616 0.080723 29.021664 20.770952 6.201958 6.661457 29.073483 8.910326 37.220558 0.000008 9 H 0.602097 13.061885 4.643103 0.148813 0.948301 0.69207237E+01 0.67647276E+02 1.775561 1.674405 -1.706312 2.074516 0.991277 4.179235 12.955668 0.412483 1.519150 -0.657866 0.007996 0.031861 -0.005631 0.033329 0.003565 0.006718 -0.000413 -0.009307 0.012971 -0.010845 0.003082 0.007763 1.851974 1.537891 0.247544 0.105526 2.279462 -0.127827 1.738570 0.000001 10 H 1.194146 11.182323 8.631876 0.127268 0.999352 0.72698624E+01 0.70613281E+02 1.730318 1.637490 -1.156772 2.337485 0.996390 3.653374 10.623983 0.455914 1.383129 -0.686126 -0.014669 -0.037664 0.009976 0.041633 0.006474 -0.001937 -0.005929 -0.016641 -0.015100 -0.008033 -0.006967 0.015001 1.798774 1.486047 0.130076 0.034762 2.327338 -0.131081 1.582939 -0.000000 11 H 9.273374 0.851426 6.120304 0.112514 1.020507 0.72282814E+01 0.70702961E+02 1.798145 1.662927 -1.434999 2.191929 0.992544 4.001002 12.002044 0.436476 1.434640 -0.674169 -0.008374 0.015942 -0.030273 0.035224 0.003491 0.007649 0.000397 0.000465 0.006218 -0.008071 -0.000990 0.009062 1.868985 1.377478 0.042078 0.187973 1.827255 -0.370334 2.402221 -0.000000 12 H 2.196610 12.452768 10.304055 0.120175 1.003178 0.71505915E+01 0.68926261E+02 1.711922 1.606475 -1.084530 2.367620 0.997163 3.589847 10.281130 0.469489 1.353435 -0.692280 0.004098 -0.016659 0.034149 0.038216 0.005928 0.004093 0.000230 -0.002205 0.020847 -0.010054 0.001343 0.008711 1.756203 1.347895 -0.058652 0.114461 1.729167 -0.355950 2.191547 -0.000001 13 H 10.256516 2.115177 7.772654 0.121185 1.008557 0.69509290E+01 0.66648791E+02 1.727698 1.589072 -1.147143 2.338151 0.996351 3.632076 10.435801 0.468901 1.362308 -0.689907 0.005352 0.036134 -0.010834 0.038101 0.003577 0.000359 -0.000872 -0.012835 0.000412 -0.007459 0.000101 0.007358 1.827070 1.454315 0.428642 0.011366 2.522970 -0.161039 1.503924 -0.000001 14 H -1.116855 10.542415 1.615998 0.122995 0.986469 0.70544963E+01 0.67301853E+02 1.656818 1.569188 -0.908335 2.455665 0.998889 3.387906 9.436574 0.490490 1.308927 -0.702951 0.003719 -0.041507 -0.000640 0.041678 -0.005091 0.006381 0.006366 -0.026944 -0.007029 -0.017160 0.000098 0.017062 1.708533 1.344624 -0.006764 0.058467 2.284559 -0.078795 1.496415 -0.000000 15 H 6.788469 0.710860 3.438540 0.116540 0.959190 0.67709674E+01 0.65145625E+02 1.729969 1.614094 -1.346737 2.243338 0.993526 3.859744 11.476936 0.441198 1.442906 -0.673313 0.007463 0.019966 0.031860 0.038333 0.001074 0.005187 0.001805 -0.011982 0.035594 -0.013041 -0.000205 0.013246 1.804736 1.381252 0.007300 0.187519 1.884440 0.401814 2.148515 -0.000001 16 H -1.731318 11.579923 16.153374 0.128698 0.968253 0.67053626E+01 0.63413175E+02 1.658204 1.545568 -0.993976 2.418940 0.998227 3.417701 9.600449 0.484801 1.335935 -0.696627 -0.004628 -0.024958 -0.030320 0.039542 -0.002450 0.006961 -0.000116 -0.020132 0.006976 -0.014378 0.004994 0.009384 1.716027 1.317475 0.118710 0.143772 1.715668 0.429085 2.114938 -0.000001 17 H 6.082029 1.749706 1.485463 0.121450 1.039041 0.73406438E+01 0.71172116E+02 1.747224 1.623015 -1.078733 2.368954 0.997098 3.610721 10.346564 0.469449 1.345681 -0.693778 -0.004247 0.038685 0.000121 0.038917 -0.001667 0.005860 -0.007568 -0.015267 0.007783 -0.011521 -0.001866 0.013386 1.813728 1.356184 -0.218993 0.038470 2.516453 0.051132 1.568547 -0.000001 18 H 3.281776 6.334820 4.643103 0.148815 0.948288 0.69206124E+01 0.67645940E+02 1.775549 1.674395 -1.706310 2.074519 0.991277 4.179202 12.955557 0.412483 1.519157 -0.657865 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1.711918 1.606472 -1.084534 2.367619 0.997163 3.589840 10.281108 0.469490 1.353437 -0.692280 -0.016476 0.004780 0.034149 0.038216 -0.003919 -0.001847 -0.003660 -0.009165 0.020848 -0.010054 0.001343 0.008711 1.756199 1.684640 -0.135769 -0.365491 1.392417 0.078849 2.191541 -0.000001 22 H 4.432639 3.447202 7.772654 0.121185 1.008552 0.69508830E+01 0.66648196E+02 1.727688 1.589063 -1.147149 2.338148 0.996351 3.632055 10.435706 0.468904 1.362303 -0.689908 0.028617 -0.022702 -0.010834 0.038101 -0.007346 -0.000935 0.000125 0.000222 0.000412 -0.007458 0.000101 0.007357 1.827060 1.884582 -0.677057 -0.145146 2.092682 0.070675 1.503916 -0.000001 23 H 1.959327 9.083211 1.615998 0.122996 0.986461 0.70544296E+01 0.67301111E+02 1.656816 1.569186 -0.908331 2.455668 0.998889 3.387895 9.436560 0.490487 1.308935 -0.702949 -0.037806 0.017533 -0.000640 0.041678 -0.009122 0.002323 -0.008710 0.022291 -0.007030 -0.017160 0.000098 0.017062 1.708530 2.055428 -0.403620 -0.097472 1.573748 -0.011237 1.496414 -0.000000 24 H 4.950489 7.152778 3.438540 0.116540 0.959191 0.67709803E+01 0.65145752E+02 1.729967 1.614093 -1.346735 2.243339 0.993526 3.859744 11.476920 0.441199 1.442901 -0.673314 0.013560 -0.016446 0.031861 0.038333 -0.005725 -0.001031 -0.005394 0.004131 0.035594 -0.013041 -0.000205 0.013246 1.804734 1.752321 -0.221536 0.254221 1.513369 -0.363301 2.148511 -0.000001 25 H 3.165066 9.096598 16.153374 0.128698 0.968253 0.67053623E+01 0.63413170E+02 1.658204 1.545568 -0.993977 2.418940 0.998227 3.417698 9.600439 0.484801 1.335935 -0.696627 -0.019300 0.016487 -0.030320 0.039542 -0.007493 -0.003581 -0.005971 0.014310 0.006976 -0.014378 0.004994 0.009384 1.716027 1.513313 -0.231777 0.299712 1.519830 -0.339053 2.114939 -0.000001 26 H 6.203376 7.245149 1.485463 0.121450 1.039043 0.73406549E+01 0.71172240E+02 1.747225 1.623016 -1.078744 2.368949 0.997098 3.610719 10.346555 0.469449 1.345680 -0.693778 0.035625 -0.015665 0.000121 0.038917 -0.005777 -0.009483 -0.001291 0.010522 0.007784 -0.011521 -0.001866 0.013386 1.813729 2.416042 -0.392915 0.025046 1.456598 -0.058882 1.568548 -0.000001 27 H -3.883873 7.377683 4.643103 0.148815 0.948288 0.69206108E+01 0.67645911E+02 1.775548 1.674394 -1.706308 2.074520 0.991277 4.179201 12.955547 0.412484 1.519155 -0.657865 -0.031591 -0.009006 -0.005631 0.033329 0.002248 -0.003001 0.006024 0.010828 0.012970 -0.010845 0.003082 0.007763 1.851960 2.308431 0.197335 0.057939 1.508895 0.155299 1.738556 0.000001 28 H -2.552149 8.830193 8.631876 0.127269 0.999339 0.72697464E+01 0.70611870E+02 1.730304 1.637479 -1.156756 2.337495 0.996391 3.653341 10.623864 0.455916 1.383131 -0.686126 0.039954 0.006129 0.009975 0.041634 0.003968 0.006101 0.001287 0.019536 -0.015099 -0.008034 -0.006966 0.015000 1.798760 2.229644 0.299248 0.096135 1.583710 0.095644 1.582927 -0.000000 29 H 10.084157 7.605265 6.120304 0.112514 1.020508 0.72282810E+01 0.70702852E+02 1.798135 1.662919 -1.434998 2.191929 0.992544 4.000981 12.001915 0.436481 1.434625 -0.674172 -0.009619 -0.015223 -0.030273 0.035224 -0.001948 -0.004168 0.006425 0.005814 0.006217 -0.008071 -0.000991 0.009062 1.868974 1.751242 0.173718 0.226728 1.453475 0.347953 2.402205 -0.000000 30 H -4.153618 9.063130 10.304055 0.120176 1.003171 0.71505366E+01 0.68925657E+02 1.711920 1.606474 -1.084525 2.367623 0.997163 3.589848 10.281155 0.469487 1.353443 -0.692278 0.012378 0.011879 0.034149 0.038216 -0.002009 -0.002246 0.003429 0.011370 0.020847 -0.010054 0.001343 0.008711 1.756202 1.583054 0.194422 0.251032 1.494006 0.277101 2.191545 -0.000001 31 H 8.498145 7.824815 7.772654 0.121185 1.008554 0.69509009E+01 0.66648388E+02 1.727688 1.589063 -1.147148 2.338148 0.996351 3.632057 10.435702 0.468905 1.362299 -0.689909 -0.033969 -0.013432 -0.010834 0.038101 0.003769 0.000576 0.000747 0.012613 0.000412 -0.007458 0.000101 0.007357 1.827059 2.627004 0.248418 0.133780 1.350258 0.090362 1.503915 -0.000001 32 H -0.842472 7.148762 1.615998 0.122997 0.986462 0.70544352E+01 0.67301158E+02 1.656814 1.569184 -0.908323 2.455673 0.998889 3.387895 9.436551 0.490488 1.308932 -0.702950 0.034087 0.023974 -0.000639 0.041678 0.014213 -0.008703 0.002344 0.004654 -0.007026 -0.017160 0.000099 0.017061 1.708529 2.043711 0.410384 0.039006 1.585462 0.090031 1.496413 -0.000000 33 H 11.448343 5.523556 3.438540 0.116540 0.959184 0.67709162E+01 0.65145038E+02 1.729966 1.614091 -1.346734 2.243340 0.993526 3.859735 11.476918 0.441197 1.442912 -0.673312 -0.021023 -0.003520 0.031861 0.038334 0.004652 -0.004156 0.003590 0.007852 0.035595 -0.013042 -0.000205 0.013246 1.804732 1.764962 0.214238 -0.441738 1.500727 -0.038512 2.148508 -0.000001 34 H -1.433748 6.097867 16.153374 0.128698 0.968253 0.67053574E+01 0.63413096E+02 1.658202 1.545566 -0.993976 2.418940 0.998227 3.417695 9.600421 0.484802 1.335933 -0.696627 0.023928 0.008471 -0.030320 0.039542 0.009942 -0.003380 0.006087 0.005823 0.006977 -0.014378 0.004994 0.009384 1.716025 1.718923 0.113067 -0.443483 1.314216 -0.090033 2.114936 -0.000001 35 H 10.901896 4.392338 1.485463 0.121450 1.039041 0.73406453E+01 0.71172202E+02 1.747231 1.623021 -1.078735 2.368954 0.997098 3.610731 10.346630 0.469445 1.345690 -0.693776 -0.031379 -0.023020 0.000121 0.038917 0.007445 0.003624 0.008858 0.004745 0.007784 -0.011521 -0.001866 0.013387 1.813736 2.036740 0.611912 -0.063517 1.835913 0.007750 1.568554 -0.000001 36 H 7.127003 0.325309 11.880396 0.148813 0.948301 0.69207259E+01 0.67647301E+02 1.775561 1.674405 -1.706312 2.074515 0.991277 4.179236 12.955671 0.412483 1.519150 -0.657866 -0.007996 -0.031861 0.005631 0.033329 0.003565 0.006718 -0.000413 -0.009307 0.012971 -0.010845 0.003082 0.007763 1.851974 1.537891 0.247545 0.105526 2.279462 -0.127827 1.738570 0.000001 37 H 6.534954 2.204871 7.891624 0.127268 0.999351 0.72698593E+01 0.70613245E+02 1.730317 1.637490 -1.156772 2.337485 0.996390 3.653373 10.623980 0.455914 1.383129 -0.686126 0.014669 0.037665 -0.009976 0.041633 0.006474 -0.001937 -0.005929 -0.016641 -0.015100 -0.008033 -0.006967 0.015001 1.798774 1.486046 0.130076 0.034762 2.327338 -0.131081 1.582938 -0.000000 38 H -1.544274 12.535768 10.403196 0.112514 1.020507 0.72282770E+01 0.70702908E+02 1.798145 1.662927 -1.434998 2.191929 0.992544 4.001001 12.002041 0.436476 1.434640 -0.674169 0.008374 -0.015942 0.030273 0.035224 0.003491 0.007648 0.000397 0.000465 0.006218 -0.008071 -0.000990 0.009062 1.868985 1.377478 0.042078 0.187973 1.827255 -0.370333 2.402221 -0.000000 39 H 5.532490 0.934426 6.219445 0.120175 1.003177 0.71505865E+01 0.68926207E+02 1.711922 1.606476 -1.084530 2.367620 0.997163 3.589846 10.281130 0.469489 1.353436 -0.692280 -0.004098 0.016659 -0.034149 0.038216 0.005928 0.004093 0.000230 -0.002205 0.020847 -0.010054 0.001343 0.008711 1.756203 1.347895 -0.058652 0.114461 1.729167 -0.355950 2.191547 -0.000001 40 H -2.527416 11.272017 8.750846 0.121185 1.008557 0.69509236E+01 0.66648728E+02 1.727697 1.589071 -1.147142 2.338151 0.996351 3.632075 10.435798 0.468901 1.362309 -0.689907 -0.005352 -0.036134 0.010834 0.038101 0.003577 0.000359 -0.000872 -0.012835 0.000412 -0.007459 0.000101 0.007358 1.827069 1.454315 0.428642 0.011367 2.522969 -0.161038 1.503923 -0.000001 41 H 8.845955 2.844779 14.907502 0.122995 0.986468 0.70544884E+01 0.67301765E+02 1.656818 1.569188 -0.908334 2.455665 0.998889 3.387904 9.436570 0.490489 1.308928 -0.702951 -0.003719 0.041507 0.000640 0.041678 -0.005091 0.006381 0.006366 -0.026944 -0.007029 -0.017160 0.000098 0.017062 1.708533 1.344624 -0.006764 0.058467 2.284559 -0.078795 1.496415 -0.000000 42 H 0.940631 12.676334 13.084960 0.116540 0.959190 0.67709719E+01 0.65145677E+02 1.729969 1.614094 -1.346737 2.243338 0.993526 3.859745 11.476939 0.441198 1.442906 -0.673313 -0.007463 -0.019966 -0.031860 0.038333 0.001074 0.005187 0.001805 -0.011982 0.035594 -0.013041 -0.000205 0.013246 1.804736 1.381253 0.007300 0.187519 1.884440 0.401814 2.148516 -0.000001 43 H 9.460418 1.807271 0.370126 0.128698 0.968253 0.67053620E+01 0.63413167E+02 1.658204 1.545568 -0.993976 2.418940 0.998227 3.417701 9.600448 0.484801 1.335935 -0.696627 0.004628 0.024958 0.030320 0.039542 -0.002450 0.006961 -0.000116 -0.020132 0.006976 -0.014378 0.004994 0.009384 1.716027 1.317475 0.118710 0.143772 1.715667 0.429085 2.114938 -0.000001 44 H 1.647071 11.637488 15.038037 0.121450 1.039040 0.73406389E+01 0.71172059E+02 1.747224 1.623015 -1.078732 2.368954 0.997098 3.610720 10.346562 0.469449 1.345681 -0.693778 0.004247 -0.038685 -0.000121 0.038917 -0.001667 0.005860 -0.007568 -0.015267 0.007783 -0.011521 -0.001866 0.013386 1.813728 1.356184 -0.218993 0.038470 2.516452 0.051132 1.568547 -0.000001 45 H 4.447324 7.052374 11.880396 0.148815 0.948289 0.69206172E+01 0.67645999E+02 1.775550 1.674396 -1.706310 2.074519 0.991277 4.179204 12.955565 0.412483 1.519157 -0.657865 -0.023595 0.022856 0.005631 0.033329 -0.005812 -0.003717 -0.005611 -0.001522 0.012970 -0.010845 0.003082 0.007763 1.851961 1.879678 -0.444877 -0.163462 1.937649 -0.027475 1.738557 0.000001 46 H 6.371097 6.625322 7.891624 0.127269 0.999331 0.72696820E+01 0.70611175E+02 1.730306 1.637480 -1.156755 2.337496 0.996391 3.653328 10.623864 0.455911 1.383146 -0.686123 0.025284 -0.031537 -0.009975 0.041634 -0.010444 -0.004165 0.004640 -0.002894 -0.015100 -0.008034 -0.006966 0.015001 1.798762 2.004351 -0.429323 -0.130897 1.809006 0.035434 1.582929 -0.000000 47 H 3.899331 8.456690 10.403196 0.112514 1.020506 0.72282646E+01 0.70702656E+02 1.798133 1.662918 -1.435004 2.191926 0.992544 4.000976 12.001899 0.436481 1.434626 -0.674172 -0.017993 0.000719 0.030273 0.035224 -0.001544 -0.003480 -0.006822 -0.006280 0.006218 -0.008071 -0.000990 0.009062 1.868972 1.678359 -0.215796 -0.414699 1.526355 0.022375 2.402201 -0.000000 48 H 5.772092 8.128704 6.219445 0.120176 1.003174 0.71505573E+01 0.68925856E+02 1.711918 1.606472 -1.084534 2.367619 0.997163 3.589840 10.281108 0.469490 1.353437 -0.692280 0.016476 -0.004780 -0.034149 0.038216 -0.003919 -0.001847 -0.003660 -0.009165 0.020848 -0.010054 0.001343 0.008711 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4.202312 4.665437 16.123631 -0.121655 33.799395 0.43628187E+03 0.10294453E+05 9.194183 7.049574 0.120450 2.019448 0.999257 29.268040 85.060440 0.607687 0.427159 -1.054524 0.007835 0.000819 -0.025359 0.026555 -0.000712 0.021338 -0.008168 -0.005426 -0.006444 -0.024271 0.002568 0.021703 10.727877 11.699433 -2.916520 -2.932214 6.625578 -0.840601 13.858621 -0.000036 145 C 2.385973 5.787284 15.013252 -0.112815 34.696810 0.43557021E+03 0.10310494E+05 9.465137 7.113110 -0.094913 1.952627 0.998662 29.532742 86.982935 0.594008 0.435604 -1.045607 0.017156 -0.005469 -0.028679 0.033863 -0.002426 -0.001529 0.011372 -0.012042 -0.085232 -0.030962 0.007723 0.023239 11.168413 11.584598 -2.104323 -1.927905 6.013316 -2.007786 15.907324 -0.000035 146 C 2.931648 5.208957 16.126936 0.054220 36.756013 0.39068935E+03 0.88889527E+04 9.516084 6.558256 0.054539 2.035199 0.999288 26.102365 72.374285 0.652095 0.412835 -1.072984 0.007085 -0.003388 -0.009128 0.012041 -0.010026 -0.030886 -0.006214 0.042916 0.112318 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21.486304 50.541332 0.816258 0.343077 -1.174712 0.016983 0.015299 0.016550 0.028220 0.004726 -0.000055 0.000024 0.007369 -0.001358 -0.005767 -0.000452 0.006219 7.041900 6.255808 -1.132160 -0.108174 10.120913 -0.052061 4.748979 -0.000007 207 F 8.117101 6.409788 2.500006 -0.381641 18.684594 0.29002948E+03 0.58703188E+04 5.355197 5.112916 1.126157 2.560793 0.999009 20.868131 47.502334 0.895282 0.338008 -1.176949 0.008008 -0.006431 -0.058322 0.059219 -0.007896 0.000873 0.001930 0.019228 0.121579 -0.032765 -0.007823 0.040588 5.499894 5.308605 -0.127858 -0.017834 4.079019 -0.365137 7.112059 0.000002 208 F 8.070726 6.514209 5.900542 -0.392391 20.267760 0.31658755E+03 0.65377558E+04 5.669097 5.357740 1.144932 2.573492 0.998194 20.961451 47.907669 0.872309 0.340017 -1.177367 0.014002 -0.002279 0.075330 0.076654 0.005692 0.002338 0.004133 0.012274 0.128565 -0.029922 -0.013297 0.043219 5.911395 5.800501 0.369356 0.357702 4.532542 0.935570 7.401141 0.000004 209 F 7.143234 7.882380 4.155660 -0.337699 15.652799 0.23268489E+03 0.44766403E+04 4.763679 4.579318 0.891332 2.494451 0.998615 20.240625 45.560475 0.942014 0.337959 -1.171899 -0.031569 0.053242 0.002786 0.061960 -0.031948 0.001590 0.006665 -0.002366 -0.053485 -0.026836 -0.014282 0.041118 4.861040 5.789986 -1.164460 0.290855 4.597309 0.016164 4.195825 -0.000001 210 F -1.665621 11.921296 12.349664 -0.383074 22.747137 0.34141889E+03 0.72094313E+04 6.286474 5.636086 0.347840 2.291082 0.995011 21.323909 49.833885 0.831369 0.348898 -1.165821 0.013604 0.045601 -0.018508 0.051060 0.020077 0.000312 -0.015785 -0.074229 -0.044356 -0.035759 -0.017259 0.053019 6.875008 4.484201 0.656338 0.017344 10.566959 -0.636835 5.573864 0.000001 211 F 0.190136 10.364366 12.255480 -0.372660 25.461122 0.39835848E+03 0.87128773E+04 6.658396 6.036941 0.332157 2.281390 0.996277 21.486291 50.541293 0.816258 0.343077 -1.174712 -0.004758 0.022358 -0.016550 0.028221 0.000828 0.000048 0.000036 -0.011871 -0.001357 -0.005767 -0.000452 0.006220 7.041899 10.135105 -1.107572 0.009000 6.241613 0.119712 4.748979 -0.000006 212 F -1.492489 10.234510 14.023494 -0.381640 18.684666 0.29003099E+03 0.58703580E+04 5.355218 5.112936 1.126161 2.560796 0.999009 20.868126 47.502381 0.895279 0.338008 -1.176948 0.009573 0.003720 0.058322 0.059219 0.012274 0.001235 -0.001721 0.004064 0.121580 -0.032765 -0.007823 0.040588 5.499916 4.497158 0.596358 -0.307288 4.890498 0.198010 7.112094 0.000006 213 F -1.606107 10.246558 10.622958 -0.392391 20.267806 0.31658859E+03 0.65377832E+04 5.669111 5.357753 1.144939 2.573495 0.998194 20.961445 47.907693 0.872307 0.340018 -1.177366 0.008975 0.010987 -0.075331 0.076655 0.002468 0.002410 -0.004092 -0.015994 0.128566 -0.029922 -0.013298 0.043220 5.911409 4.529665 0.364367 0.631361 5.803397 -0.777563 7.401165 0.000008 214 F -3.254724 10.127412 12.367840 -0.337700 15.654014 0.23270813E+03 0.44772100E+04 4.764004 4.579614 0.891312 2.494446 0.998615 20.240933 45.562141 0.941961 0.337969 -1.171887 -0.061892 -0.000719 -0.002786 0.061959 0.014954 0.004978 -0.004711 0.056521 -0.053472 -0.026840 -0.014279 0.041119 4.861382 5.904388 1.098799 -0.131447 4.483670 -0.259996 4.196087 0.000001 215 F 3.427856 8.869016 12.349664 -0.383073 22.746184 0.34140192E+03 0.72089750E+04 6.286251 5.635908 0.347880 2.291097 0.995011 21.323726 49.832928 0.831391 0.348894 -1.165827 0.032691 -0.034579 -0.018508 0.051058 -0.042176 -0.013826 0.007623 0.002339 -0.044364 -0.035754 -0.017262 0.053016 6.874742 8.477519 -2.961906 -0.560160 6.573021 0.303380 5.573685 -0.000000 216 F 1.151636 8.040349 12.255480 -0.372661 25.461171 0.39835997E+03 0.87129184E+04 6.658403 6.036953 0.332157 2.281389 0.996277 21.486327 50.541411 0.816257 0.343077 -1.174712 0.021741 -0.007058 -0.016549 0.028220 -0.005554 0.000007 -0.000060 0.004502 -0.001358 -0.005767 -0.000452 0.006220 7.041902 8.174169 2.239702 0.099174 8.202549 -0.067650 4.748986 -0.000006 217 F 1.880490 9.562473 14.023494 -0.381641 18.684605 0.29002969E+03 0.58703245E+04 5.355201 5.112920 1.126151 2.560792 0.999009 20.868127 47.502339 0.895282 0.338008 -1.176949 -0.001566 -0.010150 0.058322 0.059220 -0.004378 -0.002108 -0.000209 -0.023290 0.121580 -0.032765 -0.007823 0.040588 5.499899 4.275691 -0.468500 0.325136 5.111938 0.167123 7.112067 0.000004 218 F 1.947733 9.654844 10.622958 -0.392391 20.267759 0.31658750E+03 0.65377546E+04 5.669098 5.357740 1.144931 2.573492 0.998194 20.961442 47.907650 0.872309 0.340017 -1.177366 0.005027 -0.013265 -0.075331 0.076655 -0.008161 -0.004748 -0.000041 0.003723 0.128566 -0.029922 -0.013297 0.043219 5.911397 5.169406 -0.733723 -0.989078 5.163641 -0.158005 7.401143 0.000005 219 F 2.668858 11.142162 12.367840 -0.337698 15.652746 0.23268394E+03 0.44766174E+04 4.763669 4.579309 0.891343 2.494456 0.998615 20.240584 45.560355 0.942015 0.337960 -1.171899 0.030326 0.053960 -0.002786 0.061960 0.016998 -0.006568 -0.001955 -0.054149 -0.053487 -0.026835 -0.014281 0.041116 4.861027 3.887019 0.065786 -0.159426 6.500245 0.243804 4.195819 0.000000 220 F -1.762235 5.984076 12.349664 -0.383074 22.746251 0.34140318E+03 0.72090081E+04 6.286262 5.635918 0.347883 2.291097 0.995011 21.323755 49.833019 0.831391 0.348894 -1.165827 -0.046293 -0.011020 -0.018507 0.051059 0.022102 0.013515 0.008162 0.071886 -0.044359 -0.035756 -0.017261 0.053017 6.874754 9.614251 2.305625 0.542816 5.436317 0.333423 5.573695 0.000000 221 F -1.341772 8.369674 12.255480 -0.372660 25.461143 0.39835914E+03 0.87128955E+04 6.658400 6.036946 0.332160 2.281390 0.996277 21.486305 50.541340 0.816258 0.343077 -1.174712 -0.016984 -0.015300 -0.016550 0.028221 0.004727 -0.000055 0.000024 0.007370 -0.001357 -0.005767 -0.000452 0.006220 7.041902 6.255810 -1.132160 -0.108174 10.120915 -0.052061 4.748980 -0.000005 222 F -0.388001 6.977406 14.023494 -0.381641 18.684580 0.29002919E+03 0.58703115E+04 5.355194 5.112914 1.126156 2.560793 0.999009 20.868122 47.502307 0.895283 0.338008 -1.176949 -0.008008 0.006431 0.058322 0.059219 -0.007896 0.000873 0.001930 0.019228 0.121579 -0.032765 -0.007823 0.040588 5.499891 5.308602 -0.127858 -0.017834 4.079017 -0.365137 7.112055 0.000004 223 F -0.341626 6.872985 10.622958 -0.392391 20.267759 0.31658755E+03 0.65377558E+04 5.669098 5.357740 1.144930 2.573491 0.998194 20.961448 47.907664 0.872309 0.340017 -1.177367 -0.014002 0.002279 -0.075330 0.076654 0.005691 0.002338 0.004133 0.012274 0.128565 -0.029922 -0.013297 0.043219 5.911395 5.800501 0.369356 0.357702 4.532543 0.935570 7.401142 0.000006 224 F 0.585866 5.504814 12.367840 -0.337699 15.652781 0.23268455E+03 0.44766322E+04 4.763676 4.579314 0.891332 2.494452 0.998615 20.240614 45.560440 0.942014 0.337959 -1.171899 0.031569 -0.053243 -0.002786 0.061961 -0.031948 0.001590 0.006665 -0.002366 -0.053485 -0.026836 -0.014282 0.041118 4.861036 5.789981 -1.164459 0.290854 4.597305 0.016164 4.195822 -0.000000 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 0.000371 The total net atomic charge of the unit cell is -0.000006 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= 189246 The rms potential error without charges in kcal/mol is= 2.19614 The rms potential error with partial charges in kcal/mol is= 0.42373 The RRMSE value at monopole order= 0.19294 The rms potential error with partial charges and cloud penetration in kcal/mol is= 0.41908 The RRMSE value at monopole order with cloud penetration is= 0.19082 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.47248 The RRMSE value at dipole order= 0.21514 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.46682 The RRMSE value at dipole order with cloud penetration= 0.21257 ****************************************************** 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.