56 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 7.865100 0.000000 0.000000 }, { 0.000000 10.545000 0.000000 }, { 0.000000 0.000000 11.200000 }] Ni 5.844399 2.271920 3.596096 0.703901 Ni 1.911849 8.273080 7.603904 0.703876 Ni 5.844399 7.544420 2.003904 0.703781 Ni 1.911849 3.000580 9.196096 0.703861 H 7.581170 0.397547 1.617280 0.105685 H -0.032247 4.514315 10.999520 0.123624 H 0.987070 0.762404 10.970400 0.110834 H 3.648620 10.147453 9.582720 0.105673 H 3.900303 6.030686 0.200480 0.123616 H 4.919620 9.782596 0.229600 0.110826 H 7.581170 5.670046 3.982720 0.105686 H -0.032247 9.786815 5.800480 0.123642 H 0.987070 6.034904 5.829600 0.110846 H 3.648620 4.874953 7.217280 0.105704 H 3.900303 0.758186 5.399520 0.123654 H 4.919620 4.510097 5.370400 0.110865 C 6.202418 4.522750 1.937600 0.564475 C 7.622855 1.254855 1.258880 0.079527 C 7.007018 3.435561 1.256640 0.075149 C 7.798247 3.659115 0.163520 0.050756 C 0.532467 1.478409 0.151200 0.079213 C 2.269868 6.022250 9.262400 0.564479 C 3.690305 9.290145 9.941120 0.079507 C 3.074468 7.109439 9.943360 0.075159 C 3.865697 6.885885 11.036480 0.050734 C 4.465017 9.066591 11.048800 0.079194 C 6.202418 9.795250 3.662400 0.564475 C 7.622855 6.527355 4.341120 0.079505 C 7.007018 8.708061 4.343360 0.075167 C 7.798247 8.931615 5.436480 0.050742 C 0.532467 6.750909 5.448800 0.079205 C 2.269868 0.749749 7.537600 0.564486 C 3.690305 4.017645 6.858880 0.079534 C 3.074468 1.836939 6.856640 0.075157 C 3.865697 1.613385 5.763520 0.050780 C 4.465017 3.794091 5.751200 0.079227 N 6.937018 2.221831 1.827840 -0.190677 N 0.658309 2.684757 10.801280 -0.146117 N 3.004468 8.323168 9.372160 -0.190651 N 4.590859 7.860243 0.398720 -0.146055 N 6.937018 7.494331 3.772160 -0.190619 N 0.658309 7.957257 5.998720 -0.146078 N 3.004468 3.050668 7.427840 -0.190668 N 4.590859 2.587743 5.201280 -0.146100 Cl 7.802966 2.967996 4.916016 -0.532518 Cl 3.870416 7.577004 6.283984 -0.532532 Cl 7.802966 8.240496 0.683984 -0.532752 Cl 3.870416 2.304504 10.516016 -0.532551 O 5.617254 4.222218 2.994880 -0.512978 O 6.234665 5.644738 1.391040 -0.510828 O 1.684704 6.322782 8.205120 -0.512953 O 2.302115 4.900262 9.808960 -0.510854 O 5.617254 9.494718 2.605120 -0.512942 O 6.234665 0.372238 4.208960 -0.510897 O 1.684704 1.050282 8.594880 -0.512933 O 2.302115 10.172761 6.991040 -0.510840 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 Ni 5.844399 2.271920 3.596096 0.703901 122.344344 0.23738919E+04 0.79102982E+05 18.443488 14.634557 0.747975 2.090438 0.994680 48.074575 128.542601 0.543306 0.338321 -1.208925 -0.028744 -0.021029 -0.006425 0.036190 0.038557 0.148261 -0.013029 0.005095 -0.198355 -0.177288 0.030768 0.146520 22.155406 18.110254 0.092778 -8.929514 22.590293 -3.783810 25.765670 1.734124 2 Ni 1.911849 8.273080 7.603904 0.703876 122.341678 0.23738524E+04 0.79101326E+05 18.443266 14.634481 0.747983 2.090445 0.994680 48.074037 128.540833 0.543305 0.338324 -1.208923 -0.028777 0.021020 0.006444 0.036214 -0.038547 -0.148291 -0.013056 0.005059 -0.198402 -0.177334 0.030806 0.146528 22.155013 18.109885 -0.092779 8.929192 22.590071 -3.783758 25.765082 1.734018 3 Ni 5.844399 7.544420 2.003904 0.703781 122.350387 0.23740643E+04 0.79110459E+05 18.444386 14.635353 0.747936 2.090406 0.994682 48.075353 128.547664 0.543275 0.338334 -1.208909 -0.028757 -0.021015 0.006420 0.036192 0.038545 -0.148245 0.013063 0.005053 -0.198451 -0.177301 0.030817 0.146483 22.156367 18.111049 0.092879 8.929742 22.591336 3.783970 25.766717 1.733987 4 Ni 1.911849 3.000580 9.196096 0.703861 122.350628 0.23740451E+04 0.79109427E+05 18.444119 14.635041 0.748003 2.090431 0.994681 48.075903 128.547577 0.543296 0.338322 -1.208923 -0.028744 0.021022 -0.006407 0.036183 -0.038557 0.148238 0.013044 0.005064 -0.198382 -0.177280 0.030792 0.146488 22.156179 18.110950 -0.092873 -8.929978 22.590801 3.783922 25.766787 1.734198 5 H 7.581170 0.397547 1.617280 0.105685 1.208943 0.86195788E+01 0.87313031E+02 1.955819 1.774410 -1.313763 2.252047 0.994011 3.890136 11.530137 0.441428 1.369787 -0.688198 -0.001843 -0.039191 0.019790 0.043943 -0.002452 -0.003518 -0.007462 -0.008174 0.007017 -0.009300 -0.000827 0.010127 2.045158 1.556475 0.149550 -0.152616 2.759054 -0.538531 1.819944 0.000440 6 H -0.032247 4.514315 10.999520 0.123624 1.118664 0.82300547E+01 0.81940470E+02 1.831391 1.717830 -1.185982 2.333049 0.996199 3.570765 10.298952 0.457532 1.344587 -0.695354 0.000530 0.043886 -0.018419 0.047597 -0.001467 0.002997 -0.011433 -0.018024 0.002109 -0.010502 -0.006611 0.017113 1.865384 1.563175 0.055525 -0.185229 2.335649 -0.359979 1.697330 0.000792 7 H 0.987070 0.762404 10.970400 0.110834 1.117915 0.79037850E+01 0.78442723E+02 1.868993 1.709305 -1.301975 2.269452 0.994060 3.778931 11.131555 0.445198 1.386231 -0.685300 0.021970 -0.037024 -0.020567 0.047712 -0.010652 -0.007281 0.000706 -0.016400 -0.011046 -0.015132 -0.000958 0.016090 1.950241 1.854966 -0.470177 -0.423348 2.157630 0.374953 1.838128 0.000736 8 H 3.648620 10.147453 9.582720 0.105673 1.209048 0.86204598E+01 0.87323738E+02 1.955881 1.774460 -1.313642 2.252078 0.994011 3.890292 11.530524 0.441439 1.369725 -0.688209 -0.001844 0.039184 -0.019787 0.043935 0.002451 0.003520 -0.007459 -0.008177 0.007012 -0.009300 -0.000825 0.010125 2.045225 1.556517 -0.149558 0.152625 2.759158 -0.538560 1.820000 0.000440 9 H 3.900303 6.030686 0.200480 0.123616 1.118704 0.82303737E+01 0.81943910E+02 1.831378 1.717819 -1.185913 2.333062 0.996199 3.570804 10.298863 0.457554 1.344517 -0.695368 0.000527 -0.043874 0.018424 0.047589 0.001468 -0.002996 -0.011431 -0.018019 0.002110 -0.010499 -0.006611 0.017110 1.865371 1.563165 -0.055524 0.185227 2.335631 -0.359975 1.697318 0.000792 10 H 4.919620 9.782596 0.229600 0.110826 1.118021 0.79046878E+01 0.78453783E+02 1.869085 1.709383 -1.301981 2.269428 0.994060 3.779136 11.132243 0.445197 1.386198 -0.685305 0.021971 0.037012 0.020570 0.047705 0.010650 0.007283 0.000704 -0.016404 -0.011051 -0.015133 -0.000956 0.016089 1.950342 1.855059 0.470211 0.423383 2.157743 0.374980 1.838223 0.000734 11 H 7.581170 5.670046 3.982720 0.105686 1.208997 0.86200397E+01 0.87318459E+02 1.955831 1.774421 -1.313634 2.252089 0.994011 3.890205 11.530216 0.441442 1.369732 -0.688208 -0.001841 -0.039182 -0.019796 0.043937 -0.002451 0.003519 0.007460 -0.008179 0.007010 -0.009300 -0.000826 0.010126 2.045170 1.556485 0.149552 0.152619 2.759069 0.538534 1.819956 0.000438 12 H -0.032247 9.786815 5.800480 0.123642 1.118747 0.82307666E+01 0.81948679E+02 1.831402 1.717840 -1.185951 2.333036 0.996199 3.570879 10.299084 0.457560 1.344486 -0.695373 0.000528 0.043874 0.018419 0.047587 -0.001467 -0.002995 0.011431 -0.018021 0.002118 -0.010500 -0.006610 0.017110 1.865396 1.563185 0.055524 0.185231 2.335665 0.359980 1.697338 0.000788 13 H 0.987070 6.034904 5.829600 0.110846 1.118104 0.79054013E+01 0.78462583E+02 1.869158 1.709442 -1.302019 2.269396 0.994059 3.779307 11.132844 0.445196 1.386169 -0.685309 0.021969 -0.037011 0.020565 0.047701 -0.010650 0.007282 -0.000703 -0.016404 -0.011044 -0.015133 -0.000955 0.016088 1.950422 1.855133 -0.470242 0.423410 2.157838 -0.375004 1.838294 0.000733 14 H 3.648620 4.874953 7.217280 0.105704 1.208992 0.86200141E+01 0.87318487E+02 1.955856 1.774442 -1.313761 2.252040 0.994011 3.890226 11.530449 0.441429 1.369767 -0.688201 -0.001842 0.039187 0.019793 0.043940 0.002452 -0.003517 0.007461 -0.008174 0.007019 -0.009300 -0.000827 0.010127 2.045198 1.556504 -0.149554 -0.152621 2.759111 0.538543 1.819978 0.000441 15 H 3.900303 0.758186 5.399520 0.123654 1.118655 0.82299547E+01 0.81939045E+02 1.831356 1.717799 -1.185963 2.333056 0.996199 3.570727 10.298741 0.457545 1.344555 -0.695360 0.000529 -0.043883 -0.018422 0.047596 0.001469 0.002997 0.011433 -0.018025 0.002114 -0.010503 -0.006611 0.017114 1.865349 1.563147 -0.055524 -0.185223 2.335601 0.359971 1.697298 0.000789 16 H 4.919620 4.510097 5.370400 0.110865 1.117968 0.79042442E+01 0.78448412E+02 1.869037 1.709342 -1.302010 2.269427 0.994060 3.779036 11.131941 0.445198 1.386210 -0.685303 0.021968 0.037019 -0.020570 0.047709 0.010650 -0.007281 -0.000706 -0.016401 -0.011047 -0.015131 -0.000957 0.016088 1.950290 1.855012 0.470194 -0.423366 2.157684 -0.374967 1.838174 0.000734 17 C 6.202418 4.522750 1.937600 0.564475 25.177181 0.25511735E+03 0.53356629E+04 8.000743 5.737164 -0.123370 2.019160 0.999090 22.887717 65.450609 0.605302 0.483822 -1.008471 -0.038404 0.056644 0.026339 0.073330 0.034169 0.072243 0.016882 0.104032 -0.014988 -0.061332 -0.050418 0.111751 9.463104 6.406254 -1.676569 -2.489170 12.807141 -0.942595 9.175918 0.001749 18 C 7.622855 1.254855 1.258880 0.079527 27.513384 0.32790783E+03 0.72590444E+04 8.241276 6.249389 -0.096570 2.005528 0.998148 26.075377 75.244486 0.619475 0.446637 -1.034951 -0.027757 0.036968 0.025806 0.052944 0.015284 0.054736 0.007611 0.039141 -0.016002 -0.048391 -0.019801 0.068192 9.355489 7.450904 -0.787945 -3.878544 11.112783 -0.803055 9.502780 0.001829 19 C 7.007018 3.435561 1.256640 0.075149 35.629588 0.41247546E+03 0.95793707E+04 9.684498 6.958018 -0.114651 1.984778 0.999298 26.615580 76.276691 0.599188 0.440154 -1.048595 0.015938 -0.060351 0.002283 0.062461 0.023575 0.051626 -0.001765 0.024453 -0.022474 -0.054652 -0.006960 0.061612 11.712950 9.650638 -3.010759 -5.391663 13.681757 1.073124 11.806456 0.006296 20 C 7.798247 3.659115 0.163520 0.050756 28.064453 0.33804904E+03 0.75113175E+04 8.211892 6.264372 0.079773 2.050393 0.999385 26.304228 75.080438 0.633232 0.435318 -1.045695 0.033506 -0.032773 -0.014627 0.049099 0.017241 0.074665 0.004151 0.036543 -0.042204 -0.072477 -0.013076 0.085553 9.402757 8.577526 -1.573966 -4.763209 9.695509 0.249014 9.935236 -0.000323 21 C 0.532467 1.478409 0.151200 0.079213 27.827395 0.34188959E+03 0.76381104E+04 8.318984 6.389466 -0.087853 2.003800 0.998530 26.223843 75.699615 0.612254 0.447790 -1.035622 0.004441 0.045736 -0.022585 0.051201 0.004963 0.048427 0.019712 0.026785 0.003347 -0.046251 -0.013402 0.059653 9.431186 8.125160 -0.640405 -4.579636 9.987781 -0.728952 10.180618 -0.001219 22 C 2.269868 6.022250 9.262400 0.564479 25.177089 0.25511609E+03 0.53356427E+04 8.000808 5.737207 -0.123492 2.019120 0.999090 22.887735 65.451211 0.605289 0.483832 -1.008464 -0.038425 -0.056648 -0.026310 0.073332 -0.034185 -0.072261 0.016865 0.104026 -0.014975 -0.061359 -0.050407 0.111766 9.463183 6.406302 1.676588 2.489189 12.807260 -0.942591 9.175988 0.001750 23 C 3.690305 9.290145 9.941120 0.079507 27.513674 0.32791087E+03 0.72591168E+04 8.241254 6.249361 -0.096366 2.005580 0.998149 26.075636 75.244862 0.619486 0.446629 -1.034958 -0.027759 -0.036979 -0.025813 0.052956 -0.015294 -0.054744 0.007602 0.039128 -0.016029 -0.048407 -0.019789 0.068196 9.355466 7.450882 0.787973 3.878525 11.112790 -0.803037 9.502726 0.001833 24 C 3.074468 7.109439 9.943360 0.075159 35.628600 0.41246242E+03 0.95789952E+04 9.684368 6.957942 -0.114697 1.984776 0.999298 26.615039 76.274928 0.599186 0.440158 -1.048592 0.015909 0.060365 -0.002273 0.062468 -0.023558 -0.051629 -0.001760 0.024467 -0.022466 -0.054643 -0.006971 0.061614 11.712772 9.650464 3.010740 5.391510 13.681663 1.073117 11.806190 0.006296 25 C 3.865697 6.885885 11.036480 0.050734 28.064355 0.33804778E+03 0.75112786E+04 8.211891 6.264381 0.079798 2.050400 0.999385 26.304093 75.079867 0.633229 0.435321 -1.045694 0.033483 0.032785 0.014657 0.049100 -0.017244 -0.074679 0.004139 0.036581 -0.042171 -0.072482 -0.013094 0.085576 9.402744 8.577512 1.573999 4.763177 9.695547 0.249044 9.935175 -0.000323 26 C 4.465017 9.066591 11.048800 0.079194 27.827815 0.34189399E+03 0.76382463E+04 8.319130 6.389559 -0.087927 2.003773 0.998530 26.224050 75.700822 0.612241 0.447797 -1.035616 0.004450 -0.045752 0.022591 0.051219 -0.004967 -0.048432 0.019722 0.026828 0.003388 -0.046251 -0.013424 0.059675 9.431362 8.125316 0.640449 4.579736 9.987985 -0.728937 10.180785 -0.001220 27 C 6.202418 9.795250 3.662400 0.564475 25.177307 0.25511824E+03 0.53356992E+04 8.000839 5.737219 -0.123517 2.019109 0.999090 22.887906 65.451780 0.605290 0.483830 -1.008465 -0.038395 0.056655 -0.026320 0.073326 0.034176 -0.072263 -0.016866 0.104019 -0.015010 -0.061346 -0.050417 0.111763 9.463228 6.406333 -1.676612 2.489203 12.807322 0.942604 9.176029 0.001747 28 C 7.622855 6.527355 4.341120 0.079505 27.514268 0.32791952E+03 0.72593600E+04 8.241394 6.249465 -0.096427 2.005558 0.998149 26.075946 75.246156 0.619477 0.446632 -1.034955 -0.027729 0.036985 -0.025844 0.052959 0.015301 -0.054743 -0.007594 0.039135 -0.015990 -0.048402 -0.019796 0.068198 9.355633 7.451034 -0.788006 3.878633 11.112941 0.802999 9.502923 0.001828 29 C 7.007018 8.708061 4.343360 0.075167 35.629191 0.41246858E+03 0.95791862E+04 9.684516 6.958023 -0.114768 1.984752 0.999298 26.615263 76.276080 0.599179 0.440162 -1.048589 0.015941 -0.060352 -0.002303 0.062464 0.023563 -0.051630 0.001760 0.024488 -0.022446 -0.054641 -0.006981 0.061622 11.712977 9.650620 -3.010827 5.391613 13.681932 -1.073151 11.806379 0.006292 30 C 7.798247 8.931615 5.436480 0.050742 28.065008 0.33805671E+03 0.75115239E+04 8.211963 6.264425 0.079853 2.050405 0.999386 26.304628 75.081536 0.633233 0.435316 -1.045698 0.033505 -0.032784 0.014635 0.049108 0.017236 -0.074680 -0.004143 0.036552 -0.042158 -0.072484 -0.013083 0.085567 9.402831 8.577581 -1.574030 4.763216 9.695666 -0.249057 9.935248 -0.000332 31 C 0.532467 6.750909 5.448800 0.079205 27.828483 0.34190295E+03 0.76384875E+04 8.319157 6.389561 -0.087822 2.003790 0.998531 26.224670 75.702519 0.612253 0.447786 -1.035623 0.004461 0.045763 0.022575 0.051223 0.004957 -0.048434 -0.019724 0.026797 0.003406 -0.046259 -0.013408 0.059668 9.431398 8.125338 -0.640511 4.579744 9.988067 0.728877 10.180790 -0.001224 32 C 2.269868 0.749749 7.537600 0.564486 25.177502 0.25512069E+03 0.53357557E+04 8.000833 5.737215 -0.123424 2.019140 0.999090 22.887925 65.451571 0.605296 0.483825 -1.008469 -0.038397 -0.056654 0.026335 0.073332 -0.034163 0.072244 -0.016880 0.104023 -0.014976 -0.061328 -0.050418 0.111746 9.463221 6.406324 1.676626 -2.489186 12.807346 0.942587 9.175993 0.001746 33 C 3.690305 4.017645 6.858880 0.079534 27.514461 0.32792187E+03 0.72594441E+04 8.241498 6.249528 -0.096579 2.005513 0.998148 26.076150 75.247560 0.619466 0.446638 -1.034949 -0.027751 -0.036976 0.025819 0.052953 -0.015287 0.054737 -0.007603 0.039133 -0.015977 -0.048391 -0.019798 0.068189 9.355764 7.451131 0.787980 -3.878688 11.113104 0.803058 9.503058 0.001831 34 C 3.074468 1.836939 6.856640 0.075157 35.630595 0.41248748E+03 0.95797400E+04 9.684726 6.958151 -0.114743 1.984744 0.999298 26.616099 76.279068 0.599177 0.440158 -1.048591 0.015941 0.060351 0.002290 0.062463 -0.023568 0.051624 0.001764 0.024452 -0.022462 -0.054646 -0.006961 0.061608 11.713255 9.650875 3.010894 -5.391791 13.682188 -1.073188 11.806702 0.006294 35 C 3.865697 1.613385 5.763520 0.050780 28.064397 0.33804849E+03 0.75112958E+04 8.211838 6.264337 0.079833 2.050411 0.999385 26.304253 75.080248 0.633239 0.435314 -1.045699 0.033506 0.032776 -0.014635 0.049103 -0.017236 0.074666 -0.004145 0.036544 -0.042165 -0.072473 -0.013080 0.085553 9.402690 8.577472 1.573946 -4.763167 9.695444 -0.248999 9.935154 -0.000335 36 C 4.465017 3.794091 5.751200 0.079227 27.828157 0.34189949E+03 0.76383893E+04 8.319103 6.389532 -0.087835 2.003796 0.998530 26.224400 75.701590 0.612254 0.447786 -1.035623 0.004441 -0.045745 -0.022591 0.051212 -0.004963 0.048422 -0.019719 0.026787 0.003385 -0.046246 -0.013407 0.059653 9.431344 8.125318 0.640436 -4.579754 9.987914 0.728929 10.180799 -0.001227 37 N 6.937018 2.221831 1.827840 -0.190677 37.892586 0.50998073E+03 0.12303399E+05 9.526319 7.373443 0.044210 2.034967 0.999561 27.905925 77.618549 0.635063 0.399777 -1.090337 0.087504 0.012393 -0.104580 0.136921 -0.016122 0.065147 0.017421 -0.048589 -0.103898 -0.091615 0.044270 0.047345 10.915612 8.028466 -2.415350 -3.667321 14.156906 0.347137 10.561464 0.030822 38 N 0.658309 2.684757 10.801280 -0.146117 36.058219 0.46410220E+03 0.10895188E+05 9.183560 6.984849 0.167445 2.095819 0.999502 26.486628 71.795062 0.661841 0.394214 -1.098241 -0.066013 -0.018653 0.120884 0.138991 -0.013471 0.049392 0.028210 -0.059409 -0.159281 -0.090078 0.026932 0.063146 10.801313 9.797104 -1.399676 -5.316484 11.673410 -0.136463 10.933423 0.031526 39 N 3.004468 8.323168 9.372160 -0.190651 37.891236 0.50995801E+03 0.12302697E+05 9.526070 7.373263 0.044222 2.034983 0.999561 27.905198 77.615678 0.635073 0.399776 -1.090340 0.087503 -0.012401 0.104602 0.136939 0.016128 -0.065148 0.017421 -0.048559 -0.103894 -0.091611 0.044262 0.047350 10.915309 8.028234 2.415348 3.667145 14.156641 0.347172 10.561051 0.030819 40 N 4.590859 7.860243 0.398720 -0.146055 36.054418 0.46404559E+03 0.10893512E+05 9.182936 6.984434 0.167455 2.095858 0.999502 26.484830 71.788722 0.661859 0.394215 -1.098242 -0.066020 0.018661 -0.120873 0.138986 0.013479 -0.049416 0.028209 -0.059380 -0.159280 -0.090097 0.026965 0.063132 10.800499 9.796287 1.399631 5.315882 11.672787 -0.136439 10.932424 0.031515 41 N 6.937018 7.494331 3.772160 -0.190619 37.890409 0.50994351E+03 0.12302267E+05 9.525957 7.373172 0.044167 2.034970 0.999561 27.904803 77.614490 0.635075 0.399777 -1.090338 0.087536 0.012409 0.104566 0.136933 -0.016134 -0.065159 -0.017423 -0.048568 -0.103919 -0.091628 0.044266 0.047362 10.915185 8.028140 -2.415315 3.667102 14.156473 -0.347176 10.560941 0.030808 42 N 0.658309 7.957257 5.998720 -0.146078 36.056170 0.46407126E+03 0.10894261E+05 9.183179 6.984591 0.167477 2.095846 0.999502 26.485718 71.791525 0.661857 0.394211 -1.098245 -0.066022 -0.018660 -0.120893 0.139004 -0.013478 -0.049409 -0.028207 -0.059392 -0.159220 -0.090080 0.026951 0.063128 10.800809 9.796557 -1.399677 5.316070 11.673122 0.136434 10.932747 0.031516 43 N 3.004468 3.050668 7.427840 -0.190668 37.893976 0.51000027E+03 0.12304024E+05 9.526619 7.373632 0.044065 2.034912 0.999561 27.906591 77.621611 0.635047 0.399782 -1.090331 0.087521 -0.012396 -0.104579 0.136932 0.016127 0.065148 -0.017420 -0.048596 -0.103899 -0.091618 0.044267 0.047351 10.915994 8.028744 2.415455 -3.667493 14.157388 -0.347177 10.561849 0.030812 44 N 4.590859 2.587743 5.201280 -0.146100 36.058493 0.46410549E+03 0.10895297E+05 9.183653 6.984909 0.167372 2.095796 0.999502 26.486700 71.795635 0.661832 0.394218 -1.098237 -0.066018 0.018655 0.120883 0.138993 0.013474 0.049397 -0.028209 -0.059414 -0.159273 -0.090082 0.026935 0.063147 10.801437 9.797233 1.399662 -5.316577 11.673517 0.136487 10.933562 0.031516 45 Cl 7.802966 2.967996 4.916016 -0.532518 136.676651 0.44460195E+04 0.17410354E+06 17.852962 18.092223 1.711240 2.151466 0.999602 76.383722 224.719857 0.566534 0.276086 -1.266176 0.072844 -0.005526 0.063632 0.096880 0.076290 0.170696 0.027635 0.082514 -0.197110 -0.182682 -0.033684 0.216366 17.570111 19.677058 1.476033 4.447927 16.540014 0.826593 16.493262 0.112069 46 Cl 3.870416 7.577004 6.283984 -0.532532 136.670838 0.44457683E+04 0.17409117E+06 17.852390 18.091653 1.711360 2.151500 0.999601 76.382733 224.715026 0.566546 0.276084 -1.266178 0.072884 0.005580 -0.063726 0.096975 -0.076275 -0.170683 0.027626 0.082640 -0.196887 -0.182615 -0.033755 0.216369 17.569532 19.676347 -1.475898 -4.447701 16.539536 0.826511 16.492714 0.112074 47 Cl 7.802966 8.240496 0.683984 -0.532752 136.687876 0.44465137E+04 0.17412797E+06 17.854091 18.093357 1.711067 2.151391 0.999601 76.386353 224.731922 0.566510 0.276090 -1.266169 0.072907 -0.005574 -0.063686 0.096966 0.076284 -0.170718 -0.027633 0.082649 -0.197143 -0.182686 -0.033730 0.216416 17.571212 19.678307 1.476099 -4.448312 16.540990 -0.826637 16.494340 0.112107 48 Cl 3.870416 2.304504 10.516016 -0.532551 136.673414 0.44458831E+04 0.17409691E+06 17.852738 18.092001 1.711254 2.151476 0.999602 76.382510 224.715691 0.566535 0.276087 -1.266173 0.072854 0.005506 0.063723 0.096946 -0.076302 0.170735 -0.027654 0.082536 -0.197165 -0.182722 -0.033697 0.216418 17.569886 19.676786 -1.476005 4.447896 16.539754 -0.826587 16.493118 0.112086 49 O 5.617254 4.222218 2.994880 -0.512978 39.418482 0.56528977E+03 0.13846276E+05 9.413525 7.519810 0.091291 2.073371 0.997431 28.114766 76.121880 0.666608 0.375123 -1.119594 0.015875 0.006254 -0.009149 0.019361 0.036318 0.012735 -0.042550 0.052074 0.114594 -0.080005 0.023772 0.056233 10.751223 8.106273 1.225212 -4.128629 10.125721 -3.489649 14.021676 0.043766 50 O 6.234665 5.644738 1.391040 -0.510828 43.524211 0.57596852E+03 0.14121122E+05 9.944660 7.526025 0.140201 2.099700 0.996601 27.579968 73.802424 0.677442 0.368777 -1.128591 -0.005458 -0.001064 0.018418 0.019239 0.020869 0.045162 -0.022296 -0.027396 -0.072456 -0.069184 0.031841 0.037342 11.619412 6.614382 -1.873853 0.325566 20.293335 -2.510620 7.950520 0.036296 51 O 1.684704 6.322782 8.205120 -0.512953 39.417963 0.56528102E+03 0.13846010E+05 9.413454 7.519759 0.091265 2.073367 0.997431 28.114497 76.121044 0.666609 0.375124 -1.119594 0.015855 -0.006197 0.009156 0.019329 -0.036348 -0.012743 -0.042554 0.052102 0.114633 -0.080041 0.023798 0.056243 10.751131 8.106195 -1.225212 4.128583 10.125643 -3.489621 14.021556 0.043764 52 O 2.302115 4.900262 9.808960 -0.510854 43.526259 0.57600178E+03 0.14122138E+05 9.944921 7.526207 0.140274 2.099709 0.996601 27.580814 73.805160 0.677438 0.368774 -1.128594 -0.005474 0.001119 -0.018400 0.019229 -0.020866 -0.045170 -0.022271 -0.027423 -0.072450 -0.069182 0.031831 0.037350 11.619732 6.614548 1.873929 -0.325578 20.293921 -2.510669 7.950727 0.036304 53 O 5.617254 9.494718 2.605120 -0.512942 39.416842 0.56526096E+03 0.13845395E+05 9.413282 7.519628 0.091257 2.073370 0.997431 28.114040 76.119466 0.666614 0.375124 -1.119594 0.015870 0.006192 0.009122 0.019324 0.036355 -0.012740 0.042553 0.052129 0.114640 -0.080052 0.023810 0.056242 10.750926 8.106050 1.225180 4.128493 10.125422 3.489566 14.021307 0.043753 54 O 6.234665 0.372238 4.208960 -0.510897 43.529070 0.57604434E+03 0.14123444E+05 9.945317 7.526463 0.140314 2.099700 0.996602 27.581852 73.808647 0.677430 0.368771 -1.128595 -0.005466 -0.001120 -0.018441 0.019267 0.020858 -0.045169 0.022272 -0.027424 -0.072488 -0.069182 0.031834 0.037348 11.620235 6.614798 -1.874083 -0.325596 20.294906 2.510772 7.951001 0.036294 55 O 1.684704 1.050282 8.594880 -0.512933 39.416855 0.56526209E+03 0.13845431E+05 9.413293 7.519646 0.091249 2.073371 0.997430 28.114044 76.119526 0.666612 0.375125 -1.119593 0.015872 -0.006256 -0.009120 0.019345 -0.036320 0.012730 0.042543 0.052080 0.114611 -0.080003 0.023772 0.056231 10.750934 8.106082 -1.225162 -4.128509 10.125418 3.489505 14.021303 0.043759 56 O 2.302115 10.172761 6.991040 -0.510840 43.525650 0.57599048E+03 0.14121793E+05 9.944855 7.526150 0.140208 2.099692 0.996602 27.580537 73.804257 0.677438 0.368775 -1.128592 -0.005467 0.001083 0.018425 0.019250 -0.020859 0.045161 0.022290 -0.027406 -0.072425 -0.069175 0.031843 0.037331 11.619664 6.614512 1.873967 0.325591 20.293842 2.510649 7.950638 0.036290 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 7.995365 The total net atomic charge of the unit cell is 0.000002 Accuracy of reproducing the electrostatic potential in the unit cell: The inner radius (bohr) = 5.0000 The outer radius (bohr) = 12.0000 Valid grid points have density less than (e/(bohr^3)) = 0.0001 The number of valid grid points were= 12477 The rms potential error without charges in kcal/mol is= 2.18297 The rms potential error with partial charges in kcal/mol is= 0.51397 The RRMSE value at monopole order= 0.23544 The rms potential error with partial charges and cloud penetration in kcal/mol is= 0.50175 The RRMSE value at monopole order with cloud penetration is= 0.22985 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.36523 The RRMSE value at dipole order= 0.16731 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.35966 The RRMSE value at dipole order with cloud penetration= 0.16476 ****************************************************** 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.