198 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 12.073600 0.000000 0.000000 }, { -4.024422 15.662740 0.000000 }, { 4.024532 7.831310 13.564334 }] Cd 1.006190 13.869312 10.078300 0.913098 Cd 9.055282 17.456079 10.078300 0.912678 Cd 5.030749 15.662709 6.972068 0.913115 Cd 11.067520 9.624738 3.486034 0.913098 Cd 3.018428 6.037971 3.486034 0.912678 Cd 7.042961 7.831341 6.592266 0.913115 H 11.494537 13.707215 7.198592 0.116640 H 0.268512 13.563911 4.931992 0.134018 H 3.183061 10.840945 4.729883 0.137507 H 3.540449 11.465894 3.335470 0.139332 H 2.808801 13.446445 3.977063 0.120552 H 3.888173 12.922522 4.982180 0.106470 H 7.469994 15.043227 11.658545 0.116010 H 8.317542 13.151946 12.915959 0.133105 H 7.207575 6.507077 1.810839 0.136808 H 7.564942 4.987008 1.966828 0.139643 H 10.857820 12.383686 13.495156 0.120217 H 11.937208 13.516102 13.446324 0.106954 H 3.445498 18.237658 8.271531 0.117700 H 4.293075 20.272243 9.280717 0.134802 H 11.232084 6.146028 7.023612 0.136376 H 11.589464 7.041148 8.262036 0.139075 H 6.833365 21.157970 9.656449 0.120428 H 7.912744 20.549476 8.700164 0.107563 H 10.640559 17.618201 7.198592 0.116011 H -2.280598 17.761525 4.931992 0.133110 H 10.902878 4.821754 4.729883 0.136796 H 10.545501 4.196816 3.335470 0.139652 H 7.252722 17.879000 3.977063 0.120210 H 6.173342 18.402914 4.982180 0.106950 H 2.591464 16.282150 11.658545 0.117696 H 1.743905 18.173420 12.915959 0.134799 H 6.878387 9.155647 1.810839 0.136372 H 6.521019 10.675715 1.966828 0.139068 H 11.277223 18.941675 13.495156 0.120423 H 10.197835 17.809259 13.446324 0.107549 H 6.615989 13.087749 8.271531 0.116648 H 5.768403 11.053155 9.280717 0.134063 H 2.853835 9.516650 7.023612 0.137509 H 2.496445 8.621519 8.262036 0.139322 H 3.228110 10.167425 9.656449 0.120546 H 2.148738 10.775927 8.700164 0.106469 H 0.579173 9.786835 6.365742 0.116640 H 11.805198 9.930139 8.632342 0.134018 H 8.890649 12.653105 8.834451 0.137507 H 8.533261 12.028156 10.228864 0.139332 H 9.264909 10.047605 9.587271 0.120552 H 8.185537 10.571528 8.582154 0.106470 H 4.603716 8.450823 1.905789 0.116010 H 3.756168 10.342104 0.648375 0.133105 H 4.866135 16.986973 11.753495 0.136808 H 4.508768 18.507042 11.597506 0.139643 H 1.215890 11.110364 0.069178 0.120217 H 0.136502 9.977948 0.118010 0.106954 H 8.628212 5.256392 5.292803 0.117700 H 7.780635 3.221807 4.283617 0.134802 H 0.841626 17.348022 6.540722 0.136376 H 0.484246 16.452902 5.302298 0.139075 H 5.240345 2.336080 3.907885 0.120429 H 4.160966 2.944574 4.864170 0.107563 H 1.433151 5.875849 6.365742 0.116011 H 14.354308 5.732525 8.632342 0.133110 H 1.170832 18.672296 8.834451 0.136796 H 1.528209 19.297234 10.228864 0.139652 H 4.820988 5.615050 9.587271 0.120211 H 5.900368 5.091136 8.582154 0.106950 H 9.482246 7.211900 1.905789 0.117696 H 10.329805 5.320630 0.648375 0.134799 H 5.195323 14.338403 11.753495 0.136372 H 5.552691 12.818335 11.597506 0.139067 H 0.796487 4.552375 0.069178 0.120423 H 1.875875 5.684791 0.118010 0.107548 H 5.457721 10.406301 5.292803 0.116648 H 6.305307 12.440895 4.283617 0.134063 H 9.219875 13.977400 6.540722 0.137509 H 9.577265 14.872531 5.302298 0.139322 H 8.845600 13.326625 3.907885 0.120546 H 9.924972 12.718123 4.864170 0.106469 C 2.356024 12.896669 7.104998 0.170914 C 0.290235 13.474624 6.963929 -0.034659 C 0.752659 13.399449 5.707872 -0.095847 C 2.912619 11.503481 4.076082 -0.334444 C 1.442055 11.129927 3.529440 0.626672 C 2.981446 12.783908 4.666131 -0.075245 C 10.405086 15.367442 12.407296 0.171292 C 8.339292 14.956297 11.977307 -0.032610 C 8.801700 13.906108 12.670444 -0.094734 C 6.937121 5.609603 1.563968 -0.334137 C 5.466552 5.322973 2.160798 0.626367 C 7.005946 5.480392 0.160059 -0.075705 C 6.380596 18.723989 7.616374 0.172675 C 4.314800 18.557178 8.187432 -0.035115 C 4.777224 19.682544 8.750352 -0.097023 C 10.961633 6.380965 7.924284 -0.332398 C 9.491074 7.041150 7.874096 0.625888 C 11.030441 5.229750 8.738144 -0.077658 C 7.705473 18.428748 7.104998 0.171293 C 9.771262 17.850794 6.963929 -0.032611 C 9.308849 17.925981 5.707872 -0.094753 C 11.173324 4.159223 4.076082 -0.334149 C 0.570294 4.532781 3.529440 0.626359 C 11.104493 2.878791 4.666131 -0.075680 C 11.729966 15.957928 12.407296 0.172640 C 1.722164 16.369077 11.977307 -0.035126 C 1.259750 17.419260 12.670444 -0.097031 C 7.148843 10.053123 1.563968 -0.332383 C 8.619407 10.339748 2.160798 0.625835 C 7.080031 10.182347 0.160059 -0.077619 C 3.680896 12.601424 7.616374 0.170915 C 5.746688 12.768229 8.187432 -0.034675 C 5.284258 11.642859 8.750352 -0.095871 C 3.124278 9.281705 7.924284 -0.334449 C 4.594838 8.621520 7.874096 0.626699 C 3.055463 10.432912 8.738144 -0.075210 C 9.717686 10.597381 6.459336 0.170914 C 11.783475 10.019426 6.600405 -0.034659 C 11.321051 10.094601 7.856462 -0.095847 C 9.161091 11.990569 9.488252 -0.334444 C 10.631655 12.364123 10.034894 0.626672 C 9.092264 10.710142 8.898203 -0.075245 C 1.668624 8.126608 1.157038 0.171292 C 3.734418 8.537753 1.587027 -0.032610 C 3.272010 9.587942 0.893890 -0.094734 C 5.136589 17.884447 12.000366 -0.334137 C 6.607158 18.171077 11.403536 0.626367 C 5.067764 18.013658 13.404275 -0.075705 C 5.693114 4.770061 5.947960 0.172675 C 7.758910 4.936872 5.376902 -0.035115 C 7.296486 3.811506 4.813982 -0.097024 C 1.112077 17.113085 5.640050 -0.332398 C 2.582636 16.452900 5.690238 0.625888 C 1.043269 18.264300 4.826190 -0.077658 C 4.368237 5.065302 6.459336 0.171293 C 2.302448 5.643256 6.600405 -0.032611 C 2.764861 5.568069 7.856462 -0.094753 C 0.900386 19.334827 9.488252 -0.334149 C 11.503416 18.961269 10.034894 0.626359 C 0.969217 20.615259 8.898203 -0.075680 C 0.343744 7.536122 1.157038 0.172640 C 10.351546 7.124973 1.587027 -0.035126 C 10.813960 6.074790 0.893890 -0.097031 C 4.924867 13.440927 12.000366 -0.332383 C 3.454303 13.154302 11.403536 0.625835 C 4.993679 13.311703 13.404275 -0.077619 C 8.392814 10.892626 5.947960 0.170915 C 6.327022 10.725821 5.376902 -0.034675 C 6.789452 11.851191 4.813982 -0.095871 C 8.949432 14.212345 5.640050 -0.334449 C 7.478872 14.872530 5.690238 0.626699 C 9.018247 13.061138 4.826190 -0.075210 N 1.282679 13.164498 7.845611 -0.328598 N 2.067471 13.032940 5.781119 0.049693 N 9.331749 15.874918 11.805040 -0.330983 N 10.116516 14.152795 12.951226 0.050166 N 5.307248 17.948684 7.478017 -0.329964 N 6.092042 19.802365 8.396323 0.049575 N 8.778811 18.160912 7.845611 -0.330977 N 7.994036 18.292488 5.781119 0.050164 N 12.803308 15.450458 11.805040 -0.329916 N 12.018532 17.172571 12.951226 0.049574 N 4.754245 13.376730 7.478017 -0.328619 N 3.969444 11.523041 8.396323 0.049677 N 10.791031 10.329552 5.718723 -0.328598 N 10.006239 10.461110 7.783215 0.049693 N 2.741961 7.619132 1.759294 -0.330983 N 1.957194 9.341255 0.613108 0.050166 N 6.766462 5.545366 6.086317 -0.329964 N 5.981668 3.691685 5.168011 0.049575 N 3.294899 5.333138 5.718723 -0.330977 N 4.079674 5.201562 7.783215 0.050164 N -0.729598 8.043592 1.759294 -0.329916 N 0.055178 6.321479 0.613108 0.049574 N 7.319465 10.117320 6.086317 -0.328619 N 8.104266 11.971009 5.168011 0.049677 O 0.477380 11.623306 2.962451 -0.592773 O 1.337005 9.985763 3.910597 -0.596705 O 4.501867 4.585258 2.017016 -0.592902 O 5.361515 6.225143 2.961094 -0.595947 O 8.526392 7.285486 8.584867 -0.592038 O 9.386040 7.283144 6.692642 -0.596400 O 1.534973 4.039408 2.962451 -0.592898 O 0.675341 5.676943 3.910597 -0.595936 O 9.584094 11.077464 2.017016 -0.592002 O 8.724438 9.437571 2.961094 -0.596383 O 5.559514 8.377179 8.584867 -0.592787 O 4.699881 8.379536 6.692642 -0.596718 O 11.596330 11.870744 10.601883 -0.592773 O 10.736705 13.508287 9.653737 -0.596705 O 7.571843 18.908792 11.547318 -0.592902 O 6.712195 17.268907 10.603240 -0.595947 O 3.547318 16.208564 4.979467 -0.592038 O 2.687670 16.210906 6.871692 -0.596400 O 10.538737 19.454642 10.601883 -0.592898 O 11.398369 17.817107 9.653737 -0.595936 O 2.489616 12.416586 11.547318 -0.592002 O 3.349272 14.056479 10.603240 -0.596383 O 6.514196 15.116871 4.979467 -0.592788 O 7.373829 15.114514 6.871692 -0.596718 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 Cd 1.006190 13.869312 10.078300 0.913098 153.424949 0.42498862E+04 0.16031301E+06 21.677796 20.101916 1.215420 2.084716 0.997601 77.389346 205.181072 0.455392 0.356557 -1.219183 -0.000171 -0.002123 0.001551 0.002635 0.024224 0.041165 -0.168933 -0.151988 -0.239198 -0.191790 -0.021473 0.213263 23.565771 23.358995 0.101590 0.175989 18.237062 9.410959 29.101256 -0.000002 2 Cd 9.055282 17.456079 10.078300 0.912678 153.387071 0.42476027E+04 0.16020105E+06 21.670584 20.092706 1.221295 2.086226 0.997666 77.394656 205.160623 0.455638 0.356422 -1.219331 0.000004 0.001896 0.001092 0.002188 0.023794 -0.041211 0.169900 -0.151848 -0.240484 -0.192695 -0.021406 0.214101 23.560053 23.350097 0.099894 -0.173081 18.230695 -9.412568 29.099368 -0.000002 3 Cd 5.030749 15.662709 6.972068 0.913115 153.420801 0.42497250E+04 0.16030529E+06 21.677346 20.101467 1.215496 2.084744 0.997600 77.388373 205.176911 0.455400 0.356555 -1.219186 0.000173 0.000292 -0.002610 0.002632 -0.047739 -0.000387 0.000242 0.140988 0.639779 -0.191767 -0.021493 0.213260 23.565300 23.358604 -0.203235 0.000048 34.534580 0.001192 12.802717 -0.000002 4 Cd 11.067520 9.624738 3.486034 0.913098 153.424938 0.42498858E+04 0.16031300E+06 21.677795 20.101915 1.215420 2.084716 0.997601 77.389344 205.181063 0.455392 0.356557 -1.219183 0.000171 0.002123 -0.001551 0.002635 0.024224 0.041165 -0.168933 -0.151988 -0.239198 -0.191790 -0.021473 0.213263 23.565770 23.358993 0.101590 0.175989 18.237061 9.410959 29.101254 -0.000002 5 Cd 3.018428 6.037971 3.486034 0.912678 153.387067 0.42476026E+04 0.16020104E+06 21.670584 20.092706 1.221295 2.086226 0.997666 77.394655 205.160621 0.455638 0.356422 -1.219331 -0.000004 -0.001895 -0.001092 0.002188 0.023794 -0.041211 0.169900 -0.151848 -0.240484 -0.192695 -0.021406 0.214101 23.560053 23.350097 0.099894 -0.173081 18.230695 -9.412567 29.099367 -0.000002 6 Cd 7.042961 7.831341 6.592266 0.913115 153.420812 0.42497253E+04 0.16030530E+06 21.677347 20.101468 1.215497 2.084744 0.997600 77.388375 205.176919 0.455400 0.356555 -1.219186 -0.000173 -0.000292 0.002610 0.002632 -0.047739 -0.000387 0.000242 0.140988 0.639779 -0.191767 -0.021493 0.213260 23.565302 23.358605 -0.203234 0.000048 34.534582 0.001192 12.802718 -0.000002 7 H 11.494537 13.707215 7.198592 0.116640 0.983812 0.66930035E+01 0.63430761E+02 1.688165 1.553548 -0.996905 2.408402 0.998153 3.528231 10.005530 0.477934 1.352258 -0.692723 -0.040383 0.011341 0.010647 0.043275 -0.008313 0.003103 0.000494 0.021589 0.005559 -0.014684 0.001311 0.013372 1.771118 2.465309 -0.229241 -0.230076 1.410802 0.055294 1.437244 0.000000 8 H 0.268512 13.563911 4.931992 0.134018 1.094840 0.80869608E+01 0.79492484E+02 1.751672 1.665495 -0.919126 2.454457 0.999184 3.370532 9.397838 0.484432 1.286271 -0.709040 -0.028435 0.008032 -0.033267 0.044495 -0.010249 0.006617 -0.008380 0.035201 0.014491 -0.024264 0.001896 0.022367 1.767999 1.856634 -0.079269 0.411359 1.510394 -0.036993 1.936969 0.000000 9 H 3.183061 10.840945 4.729883 0.137507 0.915279 0.71745416E+01 0.69593426E+02 1.651302 1.638831 -1.218876 2.313369 0.993961 3.662793 10.712203 0.449808 1.403800 -0.682255 0.006962 -0.015093 0.020063 0.026054 -0.001982 0.003638 -0.003096 -0.001280 0.002888 -0.003899 -0.002108 0.006006 1.647982 1.582536 -0.113619 0.171974 1.673403 -0.204326 1.688007 0.000001 10 H 3.540449 11.465894 3.335470 0.139332 1.015454 0.75324027E+01 0.72470759E+02 1.649753 1.587052 -0.716751 2.539732 0.999734 3.281682 8.944351 0.507688 1.253949 -0.716197 0.017330 0.004545 -0.016047 0.024052 0.002621 -0.005778 -0.004697 -0.004709 0.002835 -0.007080 -0.002022 0.009102 1.688742 1.697371 -0.084455 -0.379976 1.398695 0.257124 1.970161 0.000001 11 H 2.808801 13.446445 3.977063 0.120552 1.239598 0.10110930E+02 0.10440842E+03 1.887115 1.845464 -0.786182 2.514262 0.998906 3.401322 9.514302 0.469581 1.263139 -0.716950 -0.004635 0.015826 -0.035102 0.038782 -0.005476 -0.008715 -0.005542 0.001316 0.027276 -0.014361 0.000518 0.013844 1.876231 1.555348 -0.104642 0.079306 2.131240 -0.315454 1.942106 -0.000000 12 H 3.888173 12.922522 4.982180 0.106470 1.060049 0.79471671E+01 0.78823356E+02 1.796605 1.703031 -1.190380 2.308188 0.993552 3.812458 11.153598 0.451231 1.368561 -0.688879 0.034717 -0.001112 0.001098 0.034752 0.000310 -0.007226 0.003187 0.013082 -0.006408 -0.008730 -0.002812 0.011542 1.852749 2.425476 0.135951 0.335438 1.536877 0.156128 1.595895 -0.000000 13 H 7.469994 15.043227 11.658545 0.116010 0.985017 0.67037787E+01 0.63577928E+02 1.691789 1.556494 -1.002593 2.406331 0.998079 3.534035 10.035589 0.476555 1.355209 -0.692134 -0.040579 0.003417 -0.015261 0.043488 0.006739 0.005571 -0.006369 0.011983 -0.023557 -0.014810 0.001519 0.013292 1.775169 2.472213 -0.085064 0.314912 1.385174 -0.039274 1.468121 0.000000 14 H 8.317542 13.151946 12.915959 0.133105 1.099314 0.81281669E+01 0.79998073E+02 1.756189 1.669524 -0.920498 2.453188 0.999157 3.378137 9.424568 0.483944 1.285950 -0.709093 -0.028755 -0.032982 0.009386 0.044752 0.010908 0.005668 -0.006729 0.009084 -0.063374 -0.024442 0.002039 0.022402 1.772600 1.861472 0.397652 -0.137621 1.867512 -0.166990 1.588814 0.000000 15 H 7.207575 6.507077 1.810839 0.136808 0.916773 0.71897968E+01 0.69778996E+02 1.653084 1.640547 -1.220513 2.312441 0.993913 3.667336 10.728656 0.449579 1.403758 -0.682254 0.006909 0.025416 0.003284 0.026542 0.004108 -0.000238 0.001180 -0.004243 -0.006972 -0.003906 -0.001976 0.005882 1.649776 1.584262 0.206136 0.012409 1.863435 0.096001 1.501631 0.000001 16 H 7.564942 4.987008 1.966828 0.139643 1.015025 0.75292743E+01 0.72443865E+02 1.650448 1.587662 -0.721659 2.538036 0.999736 3.281024 8.947082 0.507065 1.255435 -0.715879 0.017275 -0.016219 0.003902 0.024015 -0.006227 0.000683 0.002783 -0.007868 -0.006864 -0.007062 -0.001853 0.008915 1.689488 1.698037 -0.287120 0.263324 1.605429 -0.376376 1.764998 0.000001 17 H 10.857820 12.383686 13.495156 0.120217 1.238131 0.10093340E+02 0.10415834E+03 1.883862 1.842422 -0.782900 2.515385 0.998968 3.398682 9.496921 0.470622 1.261173 -0.717388 -0.004384 -0.038625 0.003465 0.039028 -0.004771 0.009186 -0.003573 -0.013940 -0.019263 -0.014379 0.000532 0.013848 1.872985 1.553127 0.120963 0.050938 2.258293 0.238939 1.807535 -0.000001 18 H 11.937208 13.516102 13.446324 0.106954 1.059598 0.79470854E+01 0.78867077E+02 1.800377 1.706399 -1.210375 2.300464 0.993283 3.817940 11.193517 0.449194 1.373993 -0.687806 0.034668 0.001554 0.000555 0.034707 -0.006593 0.003252 -0.003118 0.013069 -0.005253 -0.008837 -0.002667 0.011503 1.856778 2.431378 0.223057 -0.286389 1.448513 -0.103946 1.690442 -0.000000 19 H 3.445498 18.237658 8.271531 0.117700 0.980914 0.66728928E+01 0.63241760E+02 1.690486 1.555525 -1.011506 2.403795 0.998030 3.530664 10.038016 0.475275 1.359788 -0.691225 -0.040136 -0.014594 0.004469 0.042940 0.001359 -0.008521 0.005746 0.010598 -0.026545 -0.014652 0.001559 0.013093 1.773678 2.469431 0.314561 -0.083694 1.480444 -0.016221 1.371158 0.000000 20 H 4.293075 20.272243 9.280717 0.134802 1.095167 0.80933039E+01 0.79605554E+02 1.755561 1.668949 -0.929622 2.451003 0.999142 3.371843 9.418057 0.482499 1.290600 -0.708132 -0.028534 0.024395 0.023507 0.044293 -0.000472 -0.012024 0.015041 0.023729 -0.019681 -0.024326 0.002151 0.022175 1.771992 1.860927 -0.317844 -0.275355 1.802421 0.204030 1.652629 0.000001 21 H 11.232084 6.146028 7.023612 0.136376 0.917226 0.71911657E+01 0.69776212E+02 1.651798 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0.054066 -0.034354 0.031569 -0.270053 -0.113995 0.029936 0.084059 7.403573 8.879839 -1.548454 1.780237 7.154793 -0.531240 6.176087 0.000000 186 O 4.699881 8.379536 6.692642 -0.596718 29.986926 0.55651460E+03 0.13501741E+05 7.556550 7.296154 0.451609 2.189820 0.995090 28.027300 74.144531 0.703802 0.358709 -1.138593 0.011283 0.001117 0.038715 0.040341 0.034549 -0.037955 0.002526 -0.059745 0.010453 -0.066051 0.016593 0.049458 7.610024 7.141178 -0.796447 -1.115998 7.386873 1.589837 8.302023 0.000001 187 O 11.596330 11.870744 10.601883 -0.592773 28.768848 0.48912797E+03 0.11509241E+05 7.317010 6.804682 0.699154 2.255569 0.998118 28.220385 73.923544 0.733259 0.354997 -1.139656 0.026834 0.055506 -0.005398 0.061888 -0.043338 0.033070 0.034470 0.150739 0.087493 -0.113996 0.029942 0.084054 7.403879 8.880218 -0.767529 2.231230 5.960923 0.158174 7.370495 0.000000 188 O 10.736705 13.508287 9.653737 -0.596705 29.985716 0.55648419E+03 0.13500793E+05 7.556274 7.295894 0.451830 2.189889 0.995093 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8.870683 -0.767270 -2.228524 5.954455 -0.157200 7.362474 0.000000 194 O 11.398369 17.817107 9.653737 -0.595936 30.006475 0.55703442E+03 0.13518215E+05 7.562045 7.301456 0.446252 2.188084 0.995109 28.032544 74.181691 0.703235 0.358896 -1.138386 -0.011296 0.034855 0.019172 0.041352 0.015293 0.048964 -0.012079 -0.043864 0.058149 -0.066106 0.016847 0.049258 7.615766 7.147840 1.366549 -0.131551 9.455704 -0.399970 6.243755 0.000001 195 O 2.489616 12.416586 11.547318 -0.592002 28.774121 0.48927280E+03 0.11513729E+05 7.318736 6.806589 0.696500 2.254675 0.998103 28.219564 73.929657 0.732997 0.355091 -1.139558 -0.026147 0.033584 -0.046380 0.062950 0.050658 -0.021687 0.067862 0.090455 -0.093236 -0.113456 0.029205 0.084251 7.405367 8.880891 2.316105 0.450075 6.883124 0.689278 6.452086 0.000000 196 O 3.349272 14.056479 10.603240 -0.596383 30.041736 0.55795411E+03 0.13546611E+05 7.569202 7.308680 0.443719 2.187149 0.995045 28.048851 74.250286 0.702689 0.359013 -1.138251 -0.010911 -0.033481 0.020640 0.040817 -0.049805 -0.010710 0.009723 -0.039319 0.073901 -0.065990 0.016707 0.049284 7.622663 7.153976 -0.568910 1.249015 6.706847 -1.191918 9.007167 0.000001 197 O 6.514196 15.116871 4.979467 -0.592788 28.767742 0.48910220E+03 0.11508453E+05 7.316714 6.804409 0.699268 2.255600 0.998121 28.220133 73.921677 0.733291 0.354987 -1.139666 -0.026850 0.023082 0.050762 0.061891 -0.006968 0.054066 -0.034354 0.031569 -0.270054 -0.113995 0.029936 0.084059 7.403576 8.879843 -1.548455 1.780238 7.154796 -0.531240 6.176089 0.000000 198 O 7.373829 15.114514 6.871692 -0.596718 29.986927 0.55651463E+03 0.13501742E+05 7.556551 7.296154 0.451609 2.189820 0.995090 28.027300 74.144533 0.703802 0.358709 -1.138593 -0.011283 -0.001117 -0.038715 0.040341 0.034549 -0.037955 0.002526 -0.059745 0.010453 -0.066051 0.016593 0.049458 7.610025 7.141178 -0.796447 -1.115998 7.386873 1.589838 8.302023 0.000001 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 0.000063 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= 87978 The rms potential error without charges in kcal/mol is= 3.55215 The rms potential error with partial charges in kcal/mol is= 0.44702 The RRMSE value at monopole order= 0.12584 The rms potential error with partial charges and cloud penetration in kcal/mol is= 0.44830 The RRMSE value at monopole order with cloud penetration is= 0.12620 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.39081 The RRMSE value at dipole order= 0.11002 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.39093 The RRMSE value at dipole order with cloud penetration= 0.11005 ****************************************************** 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.