212 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 10.929000 0.000000 0.000000 }, { 0.000000 16.594000 0.000000 }, { 5.464534 8.297016 15.341028 }] Zn 9.822242 18.420346 9.960009 0.817242 Zn 7.785825 9.190921 2.353621 0.985731 Zn 6.571292 10.123341 5.381019 0.818410 Zn 8.607709 17.487932 12.987407 0.984848 Zn 12.035802 10.123346 9.960009 0.817555 Zn 3.143186 17.487921 2.353621 0.985385 Zn 4.357732 18.420341 5.381019 0.817780 Zn 13.250348 9.190932 12.987407 0.984552 H 11.909355 14.028579 10.867584 0.109560 H 13.209915 13.164035 14.558636 0.128188 H 11.816465 16.819693 13.721015 0.127491 H 13.748704 21.748107 9.833599 0.135159 H 12.408812 20.349234 11.294065 0.134674 H 11.932295 3.225879 5.636294 0.129411 H 10.417532 2.207006 4.151282 0.121232 H 8.613156 17.649384 5.001175 0.130525 H 8.299499 17.596285 7.244033 0.089301 H 3.031721 5.555679 7.329943 0.135813 H 2.556307 4.380823 6.400277 0.123544 H 12.445955 5.502575 4.599240 0.116182 H 10.772724 6.843369 3.721733 0.131104 H 9.772728 7.940237 7.425058 0.111303 H 11.377107 6.569573 8.296428 0.120422 H 4.484179 5.731572 4.473444 0.109410 H 3.183619 4.867021 0.782392 0.126949 H 4.577069 8.522680 1.620013 0.128207 H 2.644830 13.451102 5.507429 0.134231 H 3.984722 12.052226 4.046963 0.133102 H 4.461239 11.522884 9.704734 0.128898 H 5.976002 10.504014 11.189746 0.121537 H 7.780378 9.352389 10.339853 0.130197 H 8.094035 9.299286 8.096995 0.090033 H 13.361813 13.852680 8.011085 0.136933 H 13.837227 12.677825 8.940751 0.125017 H 3.947579 13.799582 10.741788 0.115855 H 5.620810 15.140378 11.619295 0.129256 H 6.620806 16.237237 7.915970 0.111745 H 5.016427 14.866572 7.044600 0.120893 H 9.948693 22.325579 10.867584 0.109549 H 8.648150 21.461035 14.558636 0.128567 H 10.041596 8.522693 13.721015 0.126471 H 8.109340 13.451107 9.833599 0.134033 H 9.449238 12.052234 11.294065 0.134702 H 9.925730 11.522879 5.636294 0.128978 H 11.440486 10.504006 4.151282 0.121470 H 2.315866 9.352384 5.001175 0.130270 H 2.629533 9.299285 7.244033 0.089535 H 7.897312 13.852679 7.329943 0.136994 H 8.372721 12.677823 6.400277 0.123860 H 9.412065 13.799575 4.599240 0.117133 H 11.085293 15.140369 3.721733 0.130741 H 12.085305 16.237237 7.425058 0.111331 H 10.480929 14.866573 8.296428 0.120799 H 6.444841 14.028572 4.473444 0.109131 H 7.745384 13.164021 0.782392 0.127982 H 6.351938 16.819680 1.620013 0.128810 H 8.284194 5.154102 5.507429 0.134646 H 6.944296 3.755226 4.046963 0.134061 H 6.467804 19.819884 9.704734 0.128457 H 4.953048 18.801014 11.189746 0.121503 H 14.077668 17.649389 10.339853 0.130558 H 13.764001 17.596286 8.096995 0.089234 H 8.496222 5.555680 8.011085 0.136924 H 8.020813 20.974825 8.940751 0.124054 H 6.981469 22.096582 10.741788 0.116756 H 5.308241 6.843378 11.619295 0.130137 H 4.308229 7.940237 7.915970 0.112419 H 5.912605 6.569572 7.044600 0.121557 C 12.071107 14.284127 11.747852 -0.134585 C 12.623023 13.379755 12.633643 -0.035962 C 12.868928 13.774694 13.946835 -0.100465 C 12.601169 15.097236 14.346929 0.005165 C 12.027394 15.955145 13.451013 -0.110360 C 11.757445 15.570163 12.161447 -0.024907 C 7.460136 7.254897 0.408071 0.555872 C 11.097331 16.542570 11.213678 0.591128 C 12.882039 11.970924 12.218822 0.613741 C 13.097335 21.139107 9.569733 -0.092378 C 12.346514 20.374124 10.367467 -0.001442 C 11.691863 19.957613 8.363622 0.167882 C 10.891858 19.338655 7.287909 0.163284 C 11.172730 19.385117 5.952319 -0.169899 C 10.278736 18.757863 5.068676 -0.009101 C 9.207695 18.085806 5.565725 -0.125289 C 9.029555 18.067554 6.912667 0.103032 C 13.198969 5.008077 7.084487 -0.159600 C 12.085303 5.904152 6.520551 0.112073 C 11.895135 5.987121 5.169926 -0.153216 C 10.888573 6.786951 4.641275 -0.090429 C 10.067807 7.493856 5.484418 -0.049832 C 10.295133 7.427482 6.851610 -0.102392 C 11.264537 6.629311 7.373512 -0.157128 C 8.971627 8.345128 4.907595 0.609463 C 4.322427 5.987119 3.593176 -0.135884 C 3.770511 5.082745 2.707385 -0.033524 C 3.524606 5.477681 1.394193 -0.099287 C 3.792365 6.800222 0.994099 0.004869 C 4.366140 7.658133 1.890015 -0.111210 C 4.636089 7.273154 3.179581 -0.024307 C 8.933398 15.551912 14.932957 0.556063 C 5.296203 8.245563 4.127350 0.592935 C 3.511495 3.673915 3.122206 0.611864 C 3.296199 12.842103 5.771295 -0.090357 C 4.047020 12.077118 4.973561 -0.000045 C 4.701671 11.660611 6.977406 0.166256 C 5.501676 11.041656 8.053119 0.163913 C 5.220804 11.088121 9.388709 -0.167773 C 6.114798 10.460868 10.272352 -0.011353 C 7.185839 9.788811 9.775303 -0.124042 C 7.363979 9.770556 8.428361 0.102237 C 3.194565 13.305078 8.256541 -0.162581 C 4.308231 14.201154 8.820477 0.112128 C 4.498399 14.284126 10.171102 -0.152901 C 5.504961 15.083957 10.699753 -0.087148 C 6.325727 15.790861 9.856610 -0.052754 C 6.098401 15.724483 8.489418 -0.102619 C 5.128997 14.926311 7.967516 -0.156263 C 7.421907 16.642133 10.433433 0.611169 C 9.786946 22.581127 11.747852 -0.136032 C 9.235033 21.676755 12.633643 -0.034663 C 8.989133 22.071694 13.946835 -0.100218 C 9.256895 23.394236 14.346929 0.004609 C 9.830665 7.658145 13.451013 -0.109515 C 10.100609 7.273163 12.161447 -0.023806 C 3.468866 15.551897 0.408071 0.555725 C 10.760718 8.245570 11.213678 0.591061 C 8.976015 20.267924 12.218822 0.612448 C 8.760708 12.842107 9.569733 -0.089858 C 9.511532 12.077124 10.367467 -0.002085 C 10.166174 11.660613 8.363622 0.168868 C 10.966175 11.041655 7.287909 0.165443 C 10.685296 11.088117 5.952319 -0.169835 C 11.579287 10.460863 5.068676 -0.010244 C 12.650330 9.788806 5.565725 -0.124911 C 12.828476 9.770554 6.912667 0.104099 C 8.659062 13.305077 7.084487 -0.160741 C 9.772726 14.201152 6.520551 0.111225 C 9.962888 14.284121 5.169926 -0.153834 C 10.969448 15.083951 4.641275 -0.089180 C 11.790217 15.790856 5.484418 -0.049245 C 11.562897 15.724482 6.851610 -0.103122 C 10.593496 14.926311 7.373512 -0.157474 C 1.957395 16.642128 4.907595 0.610639 C 6.606588 14.284119 3.593176 -0.135612 C 7.158501 13.379745 2.707385 -0.033950 C 7.404401 13.774681 1.394193 -0.100483 C 7.136639 15.097222 0.994099 0.005773 C 6.562869 15.955133 1.890015 -0.112370 C 6.292925 15.570154 3.179581 -0.022854 C 12.924668 23.848912 14.932957 0.555277 C 5.632816 16.542563 4.127350 0.589518 C 7.417519 11.970915 3.122206 0.611116 C 7.632826 4.545103 5.771295 -0.089957 C 6.882002 3.780118 4.973561 -0.002686 C 6.227360 19.957611 6.977406 0.167628 C 5.427359 19.338656 8.053119 0.164668 C 5.708238 19.385121 9.388709 -0.167470 C 4.814247 18.757868 10.272352 -0.012305 C 3.743204 18.085811 9.775303 -0.122884 C 3.565058 18.067556 8.428361 0.102475 C 7.734472 5.008078 8.256541 -0.161299 C 6.620808 5.904154 8.820477 0.111371 C 6.430646 5.987126 10.171102 -0.153687 C 5.424086 6.786957 10.699753 -0.088843 C 4.603317 7.493861 9.856610 -0.050535 C 4.830637 7.427483 8.489418 -0.103199 C 5.800038 6.629311 7.967516 -0.157401 C 14.436139 8.345133 10.433433 0.610827 N 12.714817 20.852029 8.281701 0.032121 N 11.478750 19.634031 9.627416 -0.308600 N 9.836117 18.683193 7.800299 -0.264937 N 3.678717 12.555028 7.059327 0.031345 N 4.914784 11.337027 5.713612 -0.307896 N 6.557417 10.386192 7.540729 -0.265817 N 9.143220 12.555029 8.281701 0.030260 N 10.379293 11.337031 9.627416 -0.309072 N 12.021917 10.386193 7.800299 -0.267492 N 7.250314 4.258028 7.059327 0.030732 N 6.014241 19.634027 5.713612 -0.307731 N 4.371617 18.683192 7.540729 -0.266593 O 7.202212 8.472897 0.664880 -0.559923 O 7.626259 6.395329 1.334669 -0.580061 O 11.268914 16.452961 10.000509 -0.542724 O 10.382576 17.468516 11.723614 -0.580777 O 12.942146 11.692144 10.994301 -0.584967 O 13.004446 11.116334 13.151556 -0.543691 O 8.225178 8.965744 5.677714 -0.542304 O 8.888564 8.348445 3.642267 -0.575522 O 9.191322 16.769912 14.676148 -0.559261 O 8.767275 14.692342 14.006359 -0.581051 O 5.124620 8.155957 5.340519 -0.543713 O 6.010958 9.171508 3.617414 -0.582487 O 3.451388 3.395137 4.346727 -0.583895 O 3.389088 2.819323 2.189472 -0.543822 O 8.168356 17.262748 9.663314 -0.543842 O 7.504970 16.645454 11.698761 -0.574353 O 3.726790 16.769897 0.664880 -0.558553 O 3.302747 14.692329 1.334669 -0.581135 O 10.589130 8.155961 10.000509 -0.543469 O 11.475476 9.171516 11.723614 -0.580029 O 8.915903 19.989144 10.994301 -0.583864 O 8.853612 19.413334 13.151556 -0.544001 O 2.703847 17.262744 5.677714 -0.543910 O 2.040452 16.645445 3.642267 -0.575588 O 12.666744 8.472912 14.676148 -0.558764 O 13.090787 22.989342 14.006359 -0.580685 O 5.804404 16.452957 5.340519 -0.541927 O 4.918058 17.468508 3.617414 -0.580563 O 7.477631 11.692137 4.346727 -0.583320 O 7.539922 11.116323 2.189472 -0.544174 O 13.689687 8.965748 9.663314 -0.543703 O 14.353082 8.348454 11.698761 -0.575096 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 9.822242 18.420346 9.960009 0.817242 94.127128 0.19783537E+04 0.63993027E+05 17.700851 15.233153 0.489991 1.989040 0.998081 48.273699 133.931795 0.430497 0.439852 -1.114343 -0.054291 -0.020336 0.038750 0.069732 -0.048950 0.043133 0.031013 -0.053342 -0.125682 -0.091455 0.014534 0.076921 20.277058 20.623347 2.787612 -1.657529 22.723535 -3.750716 17.484292 0.000001 2 Zn 7.785825 9.190921 2.353621 0.985731 83.533195 0.15724388E+04 0.48093137E+05 15.977898 13.267576 0.051476 1.901585 0.998438 44.239958 119.903262 0.477041 0.419798 -1.125828 -0.001443 0.000477 -0.026855 0.026898 -0.030357 -0.028177 -0.050718 0.105611 -0.126092 -0.097811 0.013894 0.083917 18.609338 12.969044 0.287702 3.448275 18.674365 4.567490 24.184607 0.000002 3 Zn 6.571292 10.123341 5.381019 0.818410 94.036273 0.19762834E+04 0.63906727E+05 17.685892 15.222147 0.454898 1.980889 0.997995 48.237387 133.792998 0.430799 0.439677 -1.114499 0.054052 -0.020395 -0.039090 0.069754 0.049447 0.042565 -0.030799 -0.052425 -0.122528 -0.090673 0.014074 0.076599 20.257797 20.600022 -2.779520 -1.654760 22.701064 3.747892 17.472306 0.000001 4 Zn 8.607709 17.487932 12.987407 0.984848 83.602991 0.15741673E+04 0.48159077E+05 15.985681 13.274087 0.051552 1.901396 0.998479 44.263885 119.983196 0.476968 0.419749 -1.125865 0.001621 0.000824 0.027426 0.027486 0.030112 -0.028304 0.050073 0.105757 -0.127779 -0.097352 0.013126 0.084226 18.618616 12.973849 -0.289195 3.449540 18.683781 -4.572851 24.198219 0.000002 5 Zn 12.035802 10.123346 9.960009 0.817555 94.097116 0.19775051E+04 0.63959351E+05 17.698140 15.230654 0.491606 1.989576 0.998061 48.266181 133.908741 0.430496 0.439897 -1.114304 0.054283 -0.020120 0.038438 0.069491 0.049275 -0.043374 0.030922 -0.052989 -0.126467 -0.091790 0.014570 0.077219 20.273816 20.617969 -2.786320 1.658020 22.719485 -3.746533 17.483994 0.000001 6 Zn 3.143186 17.487921 2.353621 0.985385 83.528645 0.15723859E+04 0.48090031E+05 15.975642 13.265973 0.054671 1.902448 0.998471 44.243606 119.902480 0.477155 0.419711 -1.125912 0.000892 -0.000006 -0.026399 0.026414 0.030347 0.027768 -0.050696 0.105618 -0.126040 -0.097648 0.013847 0.083801 18.606452 12.964906 -0.288521 -3.447807 18.674114 4.569133 24.180337 0.000002 7 Zn 4.357732 18.420341 5.381019 0.817780 94.068330 0.19770195E+04 0.63937570E+05 17.691803 15.226588 0.490095 1.989288 0.998076 48.251955 133.848209 0.430661 0.439770 -1.114421 -0.055001 -0.020026 -0.038575 0.070102 -0.049588 -0.042828 -0.031663 -0.052674 -0.124612 -0.091648 0.014458 0.077191 20.265295 20.610239 2.781465 1.654696 22.709996 3.747307 17.475649 0.000001 8 Zn 13.250348 9.190932 12.987407 0.984552 83.578063 0.15735714E+04 0.48135389E+05 15.981172 13.270393 0.053706 1.902011 0.998463 44.261431 119.962413 0.477107 0.419674 -1.125936 -0.000704 0.000737 0.026469 0.026489 -0.030231 0.028036 0.050352 0.105495 -0.126619 -0.097406 0.013525 0.083882 18.613406 12.969414 0.288431 -3.448754 18.680161 -4.571211 24.190642 0.000002 9 H 11.909355 14.028579 10.867584 0.109560 0.985133 0.72971308E+01 0.71161795E+02 1.725024 1.648035 -1.291320 2.262397 0.994030 3.853575 11.341290 0.449986 1.395764 -0.682478 -0.005537 -0.009754 -0.035444 0.037176 -0.001988 0.002887 0.005348 -0.004363 0.048121 -0.011809 -0.005673 0.017482 1.759811 1.464654 -0.014695 0.103075 1.634746 0.249602 2.180033 0.000002 10 H 13.209915 13.164035 14.558636 0.128188 1.252048 0.96112760E+01 0.97947399E+02 1.855970 1.766855 -1.345523 2.251647 0.994480 3.524659 9.777518 0.493449 1.218014 -0.723883 0.010024 -0.028120 0.028316 0.041146 -0.006026 0.003761 -0.010349 -0.000838 -0.007432 -0.011051 -0.002886 0.013937 1.862984 1.521349 -0.215149 0.203729 1.961949 -0.251423 2.105654 0.000001 11 H 11.816465 16.819693 13.721015 0.127491 1.124544 0.85844190E+01 0.85833503E+02 1.788510 1.716179 -1.331348 2.259582 0.994513 3.560715 10.082934 0.476118 1.286606 -0.707487 -0.012219 0.037238 0.014270 0.041708 -0.003819 -0.003329 0.002157 -0.030584 -0.018992 -0.013858 -0.005327 0.019184 1.801619 1.491337 -0.209201 0.000652 2.099350 0.184688 1.814170 0.000001 12 H 13.748704 21.748107 9.833599 0.135159 0.938962 0.64546606E+01 0.60392105E+02 1.614073 1.509717 -0.930026 2.448879 0.999153 3.363422 9.361319 0.494368 1.324186 -0.698993 0.024971 0.026161 0.023843 0.043318 0.011106 0.004020 0.003195 -0.000599 0.051202 -0.019656 0.000967 0.018689 1.663605 1.876734 0.512068 0.182682 1.778322 0.172808 1.335759 0.000002 13 H 12.408812 20.349234 11.294065 0.134674 0.975125 0.67856938E+01 0.63062253E+02 1.554609 1.474961 -0.732423 2.555343 0.999809 2.995147 7.801797 0.548192 1.202259 -0.729999 0.002730 0.000802 0.049521 0.049603 0.016871 0.004270 -0.001183 0.001521 0.043468 -0.024506 0.008803 0.015703 1.561473 1.292531 -0.020166 0.002108 1.288584 -0.005161 2.103302 0.000001 14 H 11.932295 3.225879 5.636294 0.129411 0.928474 0.65915120E+01 0.62899430E+02 1.685966 1.588124 -1.315190 2.265890 0.994052 3.737753 11.014058 0.447332 1.434878 -0.675273 0.029848 0.011532 -0.016530 0.036015 0.010543 0.000125 -0.000997 0.011380 0.031872 -0.017323 0.006629 0.010695 1.741819 2.050240 0.424774 -0.245364 1.745052 -0.096642 1.430165 0.000001 15 H 10.417532 2.207006 4.151282 0.121232 0.976293 0.70459406E+01 0.65671292E+02 1.516371 1.471697 -0.686493 2.566480 0.999871 2.984210 7.620955 0.570086 1.152735 -0.742530 0.004465 0.001456 -0.043852 0.044103 0.010284 0.000827 -0.000351 0.007952 0.040922 -0.017864 0.004180 0.013683 1.502419 1.329809 0.004584 -0.131460 1.267858 -0.019146 1.909592 0.000002 16 H 8.613156 17.649384 5.001175 0.130525 0.947359 0.67519667E+01 0.63749929E+02 1.616898 1.539357 -0.835399 2.497726 0.999371 3.325362 9.231537 0.492920 1.316073 -0.701595 -0.022950 -0.017965 -0.025786 0.038914 0.010625 0.003304 0.001719 0.012008 0.041078 -0.019052 0.003939 0.015113 1.646832 1.800956 0.279517 0.368235 1.552210 0.273251 1.587331 0.000002 17 H 8.299499 17.596285 7.244033 0.089301 0.979877 0.69113529E+01 0.66435750E+02 1.717273 1.601558 -1.162488 2.320834 0.994894 3.800490 11.074866 0.457840 1.391725 -0.683537 -0.036312 -0.025718 0.010760 0.045779 0.014045 0.001185 0.003376 0.011174 -0.009606 -0.013947 -0.003179 0.017126 1.786796 2.148485 0.436643 -0.290683 1.707497 -0.193068 1.504405 0.000001 18 H 3.031721 5.555679 7.329943 0.135813 0.847427 0.60822686E+01 0.56389869E+02 1.548576 1.493308 -0.807259 2.506327 0.998892 3.420481 9.655179 0.480514 1.374879 -0.688514 0.023768 0.021784 0.001234 0.032264 0.006786 -0.005631 -0.004335 -0.001837 0.011749 -0.009010 -0.002424 0.011434 1.589943 1.899143 0.372246 0.136652 1.567975 0.078296 1.302712 0.000003 19 H 2.556307 4.380823 6.400277 0.123544 0.940892 0.69867504E+01 0.67724237E+02 1.710715 1.637114 -1.298737 2.260071 0.993404 3.902490 11.632294 0.439262 1.438513 -0.674093 0.009227 -0.018190 -0.026139 0.033155 0.001908 -0.001711 0.000957 -0.014911 -0.006697 -0.007243 -0.001618 0.008862 1.758992 1.672392 -0.212701 -0.212821 1.843193 0.330667 1.761392 0.000002 20 H 12.445955 5.502575 4.599240 0.116182 1.028390 0.73338309E+01 0.70855089E+02 1.711755 1.603763 -1.116352 2.348405 0.996360 3.585524 10.146132 0.482042 1.315167 -0.700077 0.019054 -0.017017 -0.024672 0.035515 -0.008865 0.005674 0.004545 -0.000776 0.027021 -0.015517 0.004317 0.011200 1.772200 1.916559 -0.398616 -0.434811 1.690618 0.237390 1.709422 0.000002 21 H 10.772724 6.843369 3.721733 0.131104 1.013281 0.74492839E+01 0.71203485E+02 1.619610 1.563351 -0.865524 2.482862 0.999435 3.182348 8.539430 0.520823 1.230352 -0.722325 -0.003487 0.001057 -0.041484 0.041643 -0.004630 -0.003314 0.003048 0.002196 0.043298 -0.011980 -0.003576 0.015556 1.610886 1.444529 -0.091053 0.099871 1.351519 -0.069341 2.036609 0.000002 22 H 9.772728 7.940237 7.425058 0.111303 0.932315 0.66876701E+01 0.63913449E+02 1.678433 1.589537 -1.205955 2.308882 0.994381 3.756519 11.001600 0.452367 1.416765 -0.678852 -0.016956 0.022324 0.027388 0.039192 -0.008128 -0.006212 0.006359 0.002532 0.013938 -0.010608 -0.003555 0.014163 1.728680 1.794381 -0.347061 -0.230261 1.772887 0.256825 1.618771 0.000001 23 H 11.377107 6.569573 8.296428 0.120422 0.911836 0.67706308E+01 0.64774961E+02 1.637294 1.588089 -1.243854 2.289503 0.995548 3.720362 10.829738 0.458328 1.396856 -0.682637 0.002594 0.003078 0.035921 0.036146 -0.004527 0.001315 -0.003664 0.007823 0.019564 -0.009739 0.001446 0.008292 1.637319 1.427067 -0.086998 0.101826 1.459773 -0.039936 2.025117 0.000003 24 H 4.484179 5.731572 4.473444 0.109410 0.985808 0.73037702E+01 0.71242822E+02 1.725749 1.648728 -1.297936 2.259330 0.994009 3.855645 11.348722 0.449915 1.395668 -0.682489 0.005352 -0.009784 0.035611 0.037316 0.001919 0.003021 -0.005273 -0.004284 0.047609 -0.011686 -0.005632 0.017318 1.760564 1.465262 0.014756 0.103063 1.635534 -0.249760 2.180896 0.000002 25 H 3.183619 4.867021 0.782392 0.126949 1.250773 0.95957662E+01 0.97721246E+02 1.852336 1.763554 -1.329172 2.257881 0.994640 3.523252 9.760871 0.494843 1.215428 -0.724480 -0.010380 -0.028197 -0.028796 0.041617 0.006147 0.003541 0.010383 -0.001053 -0.007285 -0.011075 -0.002879 0.013954 1.859287 1.518731 0.214574 0.203169 1.957990 0.250874 2.101141 0.000001 26 H 4.577069 8.522680 1.620013 0.128207 1.121871 0.85609719E+01 0.85555213E+02 1.787068 1.714964 -1.329174 2.260785 0.994489 3.557446 10.076736 0.475734 1.288304 -0.707133 0.012075 0.037122 -0.014069 0.041494 0.003959 -0.003220 -0.002207 -0.030505 -0.018573 -0.013809 -0.005314 0.019123 1.800144 1.490398 0.208777 0.000746 2.097096 -0.184250 1.812938 0.000001 27 H 2.644830 13.451102 5.507429 0.134231 0.941455 0.64743689E+01 0.60611570E+02 1.615655 1.511018 -0.926198 2.449636 0.999151 3.366470 9.366899 0.494738 1.322431 -0.699353 -0.025155 0.026412 -0.023895 0.043605 -0.011268 0.004056 -0.003223 -0.000330 0.051520 -0.019866 0.001044 0.018822 1.665311 1.878860 -0.513095 0.183064 1.780262 -0.173182 1.336812 0.000002 28 H 3.984722 12.052226 4.046963 0.133102 0.980643 0.68305094E+01 0.63562381E+02 1.557945 1.477768 -0.731377 2.554028 0.999814 3.003826 7.821149 0.548995 1.198922 -0.730747 -0.002875 0.000686 -0.050056 0.050143 -0.016883 0.004201 0.001124 0.001409 0.043522 -0.024507 0.008813 0.015694 1.564916 1.294714 0.020214 0.002167 1.290778 0.005209 2.109254 0.000001 29 H 4.461239 11.522884 9.704734 0.128898 0.930059 0.66032118E+01 0.63022867E+02 1.685988 1.588033 -1.308398 2.268371 0.994156 3.738307 11.007504 0.448093 1.432171 -0.675765 -0.029899 0.011803 0.016562 0.036160 -0.010535 0.000033 0.001010 0.011693 0.032378 -0.017473 0.006597 0.010876 1.741889 2.050545 -0.424982 -0.245548 1.745034 0.096762 1.430088 0.000001 30 H 5.976002 10.504014 11.189746 0.121537 0.974800 0.70337348E+01 0.65532636E+02 1.515103 1.470668 -0.687017 2.566601 0.999875 2.982807 7.617261 0.570111 1.153121 -0.742428 -0.004514 0.001159 0.043677 0.043925 -0.010285 0.000798 0.000467 0.008069 0.041078 -0.017917 0.004185 0.013731 1.501129 1.329038 -0.004600 -0.131158 1.267170 0.019092 1.907180 0.000002 31 H 7.780378 9.352389 10.339853 0.130197 0.949163 0.67678889E+01 0.63946451E+02 1.619841 1.541832 -0.839769 2.495377 0.999284 3.329923 9.251580 0.492142 1.317201 -0.701351 0.023104 -0.017711 0.026001 0.039033 -0.010622 0.003316 -0.001834 0.011824 0.040734 -0.018946 0.003886 0.015059 1.649983 1.804659 -0.280623 0.369621 1.555020 -0.274279 1.590271 0.000002 32 H 8.094035 9.299286 8.096995 0.090033 0.977539 0.68907232E+01 0.66176537E+02 1.713433 1.598348 -1.157601 2.323352 0.995043 3.792273 11.039612 0.458731 1.390301 -0.683830 0.035975 -0.025731 -0.010784 0.045526 -0.014066 0.001206 -0.003395 0.011400 -0.009612 -0.014010 -0.003183 0.017193 1.782613 2.142754 -0.434811 -0.289516 1.703681 0.192294 1.501404 0.000001 33 H 13.361813 13.852680 8.011085 0.136933 0.847734 0.60841493E+01 0.56403527E+02 1.547807 1.492576 -0.801513 2.508526 0.998948 3.418800 9.645564 0.481167 1.373106 -0.688836 -0.023337 0.021713 -0.000615 0.031882 -0.006763 -0.005463 0.004191 -0.001984 0.011627 -0.008976 -0.002218 0.011193 1.589148 1.898275 -0.372057 0.136509 1.567135 -0.078173 1.302034 0.000003 34 H 13.837227 12.677825 8.940751 0.125017 0.936646 0.69471792E+01 0.67247373E+02 1.706046 1.632880 -1.300180 2.260367 0.993516 3.891176 11.591807 0.439651 1.439233 -0.673986 -0.009124 -0.017946 0.025699 0.032646 -0.002041 -0.001590 -0.001200 -0.015025 -0.006632 -0.007280 -0.001697 0.008977 1.754040 1.667671 0.211665 -0.211830 1.837890 -0.329392 1.756558 0.000001 35 H 3.947579 13.799582 10.741788 0.115855 1.026676 0.73197889E+01 0.70695210E+02 1.711138 1.603254 -1.123141 2.346119 0.996236 3.583442 10.143032 0.481590 1.316853 -0.699757 -0.018949 -0.017263 0.024854 0.035704 0.008931 0.005646 -0.004475 -0.000457 0.026893 -0.015517 0.004380 0.011137 1.771544 1.915801 0.398309 -0.434491 1.690032 -0.237202 1.708797 0.000002 36 H 5.620810 15.140378 11.619295 0.129256 1.016361 0.74733477E+01 0.71454413E+02 1.618844 1.562614 -0.848240 2.488708 0.999543 3.187962 8.541407 0.522845 1.225235 -0.723450 0.003745 0.001011 0.042291 0.042469 0.004624 -0.003443 -0.003123 0.001689 0.043887 -0.012016 -0.003785 0.015802 1.610114 1.443768 0.090929 0.099799 1.350862 0.069287 2.035711 0.000002 37 H 6.620806 16.237237 7.915970 0.111745 0.930340 0.66685891E+01 0.63674842E+02 1.675063 1.586485 -1.200300 2.311695 0.994468 3.748929 10.968478 0.453213 1.415368 -0.679134 0.017003 0.022388 -0.027538 0.039353 0.008007 -0.006104 -0.006324 0.002493 0.013939 -0.010493 -0.003501 0.013995 1.725115 1.790624 0.346017 -0.229714 1.769166 -0.256156 1.615555 0.000001 38 H 5.016427 14.866572 7.044600 0.120893 0.911523 0.67674308E+01 0.64738032E+02 1.637024 1.587783 -1.243204 2.289933 0.995586 3.719271 10.826765 0.458333 1.396978 -0.682608 -0.002571 0.003037 -0.035696 0.035917 0.004679 0.001318 0.003693 0.007720 0.019861 -0.009862 0.001453 0.008409 1.637047 1.426738 0.086928 0.101876 1.459422 0.039946 2.024980 0.000003 39 H 9.948693 22.325579 10.867584 0.109549 0.984963 0.72957234E+01 0.71141686E+02 1.724539 1.647657 -1.295523 2.260399 0.994123 3.852867 11.337160 0.450146 1.395393 -0.682552 0.005446 -0.009878 -0.035369 0.037124 0.001799 -0.002903 0.005199 -0.004072 0.048157 -0.011565 -0.005871 0.017435 1.759300 1.464388 0.014742 -0.102974 1.634405 0.249341 2.179107 0.000002 40 H 8.648150 21.461035 14.558636 0.128567 1.253556 0.96278854E+01 0.98183763E+02 1.859729 1.770188 -1.354948 2.248012 0.994425 3.526020 9.792695 0.492106 1.220503 -0.723332 -0.010233 -0.027867 0.028165 0.040921 0.005965 -0.003589 -0.010387 -0.000808 -0.007238 -0.011090 -0.002740 0.013830 1.866815 1.523989 0.215876 -0.204426 1.966149 -0.252277 2.110308 0.000001 41 H 10.041596 8.522693 13.721015 0.126471 1.120601 0.85415601E+01 0.85245729E+02 1.779535 1.708104 -1.300416 2.271597 0.994864 3.553015 10.031574 0.479124 1.280923 -0.708707 0.012371 0.037868 0.014485 0.042389 0.003916 0.003287 0.002181 -0.030399 -0.018808 -0.013782 -0.005314 0.019095 1.792440 1.484829 0.207343 -0.000652 2.087564 0.183006 1.804928 0.000001 42 H 8.109340 13.451107 9.833599 0.134033 0.941412 0.64749061E+01 0.60632608E+02 1.617323 1.512421 -0.932625 2.447199 0.999101 3.368958 9.382514 0.493731 1.324778 -0.698873 -0.025501 0.026334 0.023952 0.043789 -0.011116 -0.004040 0.003232 -0.000859 0.051354 -0.019696 0.000941 0.018755 1.667118 1.881083 -0.514054 -0.183411 1.782263 0.173498 1.338008 0.000002 43 H 9.449238 12.052234 11.294065 0.134702 0.974432 0.67804541E+01 0.63006286E+02 1.554518 1.474925 -0.733956 2.555046 0.999804 2.993996 7.800329 0.547859 1.203130 -0.729810 -0.002943 0.000671 0.049526 0.049618 -0.016792 -0.004044 -0.001106 0.001492 0.043229 -0.024348 0.008825 0.015523 1.561363 1.292524 0.020167 -0.002052 1.288578 -0.005175 2.102988 0.000001 44 H 9.925730 11.522879 5.636294 0.128978 0.928893 0.65910365E+01 0.62849067E+02 1.681481 1.584203 -1.289251 2.276140 0.994287 3.729597 10.960541 0.449844 1.427905 -0.676576 -0.029866 0.011910 -0.016570 0.036172 -0.010489 -0.000030 -0.000953 0.011569 0.031908 -0.017321 0.006609 0.010713 1.737003 2.044008 -0.422785 0.244223 1.740235 -0.096161 1.426765 0.000001 45 H 11.440486 10.504006 4.151282 0.121470 0.973262 0.70165703E+01 0.65309659E+02 1.510817 1.466631 -0.685291 2.566617 0.999875 2.981354 7.601078 0.572408 1.149603 -0.743259 -0.004484 0.001336 -0.043909 0.044158 -0.010325 -0.000733 -0.000357 0.007886 0.041030 -0.017907 0.004198 0.013709 1.496904 1.325513 -0.004563 0.130560 1.263975 -0.019005 1.901223 0.000002 46 H 2.315866 9.352384 5.001175 0.130270 0.946980 0.67462213E+01 0.63663627E+02 1.614513 1.537151 -0.833552 2.497961 0.999393 3.322234 9.211785 0.494165 1.313420 -0.702153 0.023320 -0.017783 -0.026008 0.039198 -0.010596 -0.003131 0.001807 0.011872 0.041025 -0.018983 0.003962 0.015020 1.644365 1.798068 -0.278893 -0.367492 1.549952 0.272695 1.585075 0.000002 47 H 2.629533 9.299285 7.244033 0.089535 0.980935 0.69193463E+01 0.66521715E+02 1.717291 1.601510 -1.155767 2.323100 0.994938 3.800340 11.069700 0.458334 1.390035 -0.683848 0.036108 -0.025668 0.010782 0.045594 -0.014052 -0.001218 0.003358 0.011401 -0.009584 -0.013988 -0.003186 0.017173 1.786833 2.148638 -0.436800 0.290727 1.707541 -0.193103 1.504319 0.000001 48 H 7.897312 13.852679 7.329943 0.136994 0.846905 0.60778397E+01 0.56341372E+02 1.548119 1.492890 -0.808483 2.505925 0.998914 3.419055 9.652097 0.480497 1.375111 -0.688451 -0.023348 0.021365 0.001023 0.031664 -0.006859 0.005440 -0.004341 -0.002149 0.011797 -0.009087 -0.002262 0.011348 1.589460 1.898583 -0.372079 -0.136521 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5.804404 16.452957 5.340519 -0.541927 33.254631 0.53558430E+03 0.12805611E+05 8.073141 7.115864 0.722532 2.297533 0.996099 26.870661 69.420796 0.722562 0.354535 -1.147673 -0.010766 -0.003821 -0.009386 0.014785 0.068607 0.010508 -0.018356 0.021556 0.134571 -0.094967 0.043556 0.051412 8.614406 6.307460 -0.995715 0.902572 6.883409 0.196333 12.652347 0.000002 208 O 4.918058 17.468508 3.617414 -0.580563 38.237639 0.60798234E+03 0.15101828E+05 9.067520 7.668980 0.012273 2.049723 0.996265 28.337849 76.209361 0.679754 0.362757 -1.133780 0.039057 -0.008104 0.004903 0.040189 -0.002862 0.001891 -0.030042 -0.024155 -0.123682 -0.051908 0.008232 0.043676 10.099260 10.238987 -4.892165 1.307421 11.522795 0.213939 8.535998 0.000002 209 O 7.477631 11.692137 4.346727 -0.583320 39.523961 0.62456964E+03 0.15561407E+05 9.192327 7.751527 0.253843 2.131515 0.994941 28.054058 74.661766 0.681417 0.360765 -1.139513 -0.009975 -0.007792 -0.028181 0.030893 0.024076 0.013074 -0.038462 0.106402 0.098283 -0.088251 0.039227 0.049024 10.280239 7.079037 0.870606 0.869812 10.589507 -3.639955 13.172175 0.000000 210 O 7.539922 11.116323 2.189472 -0.544174 32.245635 0.44643758E+03 0.10205160E+05 7.872422 6.381543 0.543625 2.236353 0.998489 26.448303 66.939138 0.783294 0.342076 -1.157308 -0.033452 0.019785 0.007279 0.039541 0.018698 -0.008301 0.055897 0.013618 -0.062822 -0.069709 0.018308 0.051401 8.826504 4.626816 -0.385600 -0.228454 14.052046 2.939010 7.800652 0.000001 211 O 13.689687 8.965748 9.663314 -0.543703 40.369154 0.61407978E+03 0.15293025E+05 9.455232 7.778524 -0.039660 2.045702 0.994373 27.833019 74.975438 0.665636 0.369488 -1.128459 -0.007681 -0.004254 0.021468 0.023194 0.012708 0.033663 -0.032637 -0.016915 -0.097598 -0.065031 0.025210 0.039821 10.763101 13.774023 -5.342247 1.941377 10.519524 -2.109747 7.995755 0.000000 212 O 14.353082 8.348454 11.698761 -0.575096 36.251762 0.53605989E+03 0.12876145E+05 8.625315 7.100984 0.291588 2.137481 0.997903 27.769549 72.945500 0.722901 0.352740 -1.144104 -0.009214 -0.022228 -0.032871 0.040737 0.039271 -0.004858 0.014957 -0.013069 0.113324 -0.060534 0.017850 0.042683 9.600713 8.150250 -1.365786 -4.023751 5.982955 1.525014 14.668934 0.000002 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 0.000386 The total net atomic charge of the unit cell is -0.000004 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= 51531 The rms potential error without charges in kcal/mol is= 5.80497 The rms potential error with partial charges in kcal/mol is= 1.44782 The RRMSE value at monopole order= 0.24941 The rms potential error with partial charges and cloud penetration in kcal/mol is= 1.44345 The RRMSE value at monopole order with cloud penetration is= 0.24866 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.39790 The RRMSE value at dipole order= 0.06855 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.38141 The RRMSE value at dipole order with cloud penetration= 0.06570 ****************************************************** 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.