176 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 10.454800 0.000000 0.000000 }, { 0.000000 14.383200 0.000000 }, { 0.000000 -6.949168 22.245555 }] Yb 9.745651 6.827640 17.184469 1.247005 Yb 9.745651 -2.868192 16.183864 1.247005 Yb 0.709149 0.606392 5.061086 1.247006 Yb 0.709149 10.302224 6.061691 1.247004 P 9.039220 8.481444 8.390134 0.840216 P 9.039220 2.427172 2.732644 0.840217 P 1.415580 -1.047412 13.855421 0.840216 P 1.415580 5.006860 19.512911 0.840216 H 9.274453 6.502460 10.475432 0.106310 H 9.418729 6.561950 12.766724 0.126092 H 9.116586 -3.822996 12.675517 0.125613 H 9.081039 10.491244 10.373102 0.113858 H 6.457930 7.976203 9.634550 0.111545 H 4.269740 8.565155 9.102881 0.124244 H 5.545226 10.053554 5.581410 0.126540 H 7.716688 9.630042 6.182040 0.121748 H 1.003661 7.087450 7.930540 0.121593 H 1.593312 4.994079 7.214233 0.121219 H 8.180881 3.975280 6.907245 0.121018 H 7.566139 6.072173 7.616878 0.109902 H 9.274453 4.406156 0.647346 0.106310 H 9.418729 -2.602502 20.601608 0.126092 H 9.116586 7.782444 20.692815 0.125613 H 9.081039 0.417372 0.749675 0.113858 H 6.457930 2.932413 1.488228 0.111545 H 4.269740 2.343461 2.019896 0.124244 H 5.545226 0.855062 5.541368 0.126540 H 7.716688 1.278574 4.940738 0.121748 H 1.003661 3.821166 3.192237 0.121593 H 1.593312 5.914537 3.908544 0.121219 H 8.180881 6.933336 4.215533 0.121018 H 7.566139 4.836443 3.505899 0.109902 H 1.180347 0.931572 11.770123 0.106310 H 1.036071 0.872082 9.478831 0.126092 H 1.338214 11.257028 9.570038 0.125613 H 1.373761 -3.057212 11.872453 0.113859 H 3.996870 -0.542171 12.611005 0.111545 H 6.185060 -1.131123 13.142674 0.124244 H 4.909574 -2.619522 16.664145 0.126540 H 2.738112 -2.196010 16.063515 0.121748 H 9.451139 0.346582 14.315015 0.121593 H 8.861488 2.439953 15.031322 0.121218 H 2.273919 3.458752 15.338310 0.121018 H 2.888661 1.361859 14.628677 0.109902 H 1.180347 3.027876 21.598209 0.106310 H 1.036071 10.036534 1.643947 0.126092 H 1.338214 -0.348412 1.552740 0.125613 H 1.373761 7.016660 21.495880 0.113858 H 3.996870 4.501619 20.757327 0.111545 H 6.185060 5.090571 20.225659 0.124244 H 4.909574 6.578970 16.704187 0.126540 H 2.738112 6.155458 17.304817 0.121748 H 9.451139 3.612866 19.053318 0.121593 H 8.861488 1.519495 18.337011 0.121218 H 2.273919 0.500696 18.030022 0.121017 H 2.888661 2.597589 18.739656 0.109902 H 2.544698 -5.211876 16.684166 0.052542 H 7.910102 -1.737292 5.561389 0.052540 C 9.139586 8.485434 10.168443 -0.129535 C 9.249362 7.322044 10.913669 -0.097667 C 9.322545 7.354286 12.288445 -0.092901 C 9.254589 8.566919 12.960260 -0.014758 C 9.156314 9.741315 12.235055 -0.097247 C 9.119722 9.696775 10.853606 -0.074537 C 9.282817 8.595509 14.461835 0.589067 C 7.326724 8.808860 7.972807 -0.134688 C 6.271835 8.431455 8.844833 -0.100236 C 4.960803 8.747126 8.511149 -0.104673 C 4.688978 9.342056 7.274296 -0.007029 C 5.730276 9.662671 6.404495 -0.092964 C 7.026671 9.402643 6.762649 -0.067478 C 3.276534 9.694186 6.920592 0.522347 C 9.459503 6.826095 7.837109 -0.137320 C 0.340826 6.470960 7.716983 -0.072943 C 0.692108 5.212736 7.283195 -0.087761 C 10.200748 4.269133 6.947287 -0.011886 C 8.835351 4.607349 7.098557 -0.099223 C 8.467343 5.858332 7.527896 -0.099380 C 0.100366 2.941111 6.377801 0.532690 C 9.139586 2.423182 0.954334 -0.129535 C 9.249362 3.586572 0.209108 -0.097667 C 9.322545 -3.394838 21.079888 -0.092901 C 9.254589 -4.607471 20.408072 -0.014758 C 9.156314 -5.781867 21.133277 -0.097247 C 9.119722 1.211841 0.269171 -0.074537 C 9.282817 -4.636061 18.906497 0.589067 C 7.326724 2.099756 3.149971 -0.134688 C 6.271835 2.477161 2.277945 -0.100237 C 4.960803 2.161490 2.611628 -0.104672 C 4.688978 1.566560 3.848481 -0.007029 C 5.730276 1.245945 4.718282 -0.092964 C 7.026671 1.505973 4.360129 -0.067478 C 3.276534 1.214430 4.202185 0.522344 C 9.459503 4.082521 3.285668 -0.137320 C 0.340826 4.437656 3.405794 -0.072943 C 0.692108 5.695880 3.839583 -0.087761 C 10.200748 6.639483 4.175491 -0.011886 C 8.835351 6.301267 4.024221 -0.099223 C 8.467343 5.050284 3.594882 -0.099380 C 0.100366 7.967505 4.744977 0.532691 C 1.315214 -1.051402 12.077112 -0.129535 C 1.205438 0.111988 11.331886 -0.097668 C 1.132255 0.079746 9.957110 -0.092900 C 1.200211 -1.132887 9.285295 -0.014758 C 1.298486 -2.307283 10.010500 -0.097247 C 1.335078 -2.262743 11.391949 -0.074538 C 1.171983 -1.161477 7.783720 0.589066 C 3.128076 -1.374828 14.272748 -0.134688 C 4.182965 -0.997423 13.400722 -0.100236 C 5.493997 -1.313094 13.734406 -0.104673 C 5.765822 -1.908024 14.971259 -0.007029 C 4.724524 -2.228639 15.841060 -0.092964 C 3.428129 -1.968611 15.482906 -0.067477 C 7.178266 -2.260154 15.324963 0.522349 C 0.995297 0.607937 14.408446 -0.137320 C 10.113974 0.963072 14.528572 -0.072943 C 9.762692 2.221296 14.962360 -0.087760 C 0.254052 3.164899 15.298268 -0.011886 C 1.619449 2.826683 15.146998 -0.099223 C 1.987457 1.575700 14.717659 -0.099380 C 10.354434 4.492921 15.867754 0.532689 C 1.315214 5.010850 21.291221 -0.129535 C 1.205438 3.847460 22.036447 -0.097667 C 1.132255 10.828870 1.165667 -0.092900 C 1.200211 12.041503 1.837483 -0.014758 C 1.298486 13.215899 1.112278 -0.097247 C 1.335078 6.222191 21.976384 -0.074537 C 1.171983 12.070093 3.339058 0.589068 C 3.128076 5.334276 19.095584 -0.134688 C 4.182965 4.956871 19.967610 -0.100237 C 5.493997 5.272542 19.633927 -0.104672 C 5.765822 5.867472 18.397074 -0.007029 C 4.724524 6.188087 17.527273 -0.092964 C 3.428129 5.928059 17.885426 -0.067478 C 7.178266 6.219602 18.043370 0.522346 C 0.995297 3.351511 18.959887 -0.137320 C 10.113974 2.996376 18.839761 -0.072943 C 9.762692 1.738152 18.405972 -0.087760 C 0.254052 0.794549 18.070064 -0.011886 C 1.619449 1.132765 18.221334 -0.099223 C 1.987457 2.383748 18.650673 -0.099380 C 10.354434 -0.533473 17.500578 0.532691 C 1.614221 -5.211876 16.684166 0.500774 C 8.840579 -1.737292 5.561389 0.500775 O 9.386319 7.493013 15.053567 -0.490332 O 9.197088 -4.683206 15.042444 -0.486879 O 2.312602 9.322130 7.623552 -0.446091 O 3.081030 10.364959 5.846132 -0.432613 O 1.267122 2.734429 6.021872 -0.473662 O 9.634098 2.072851 6.224306 -0.478736 O 9.948788 9.521814 7.799292 -0.673793 O 1.141664 8.075373 16.886601 -0.433331 O 9.386319 -3.533565 18.314765 -0.490331 O 9.197088 -5.740546 18.325888 -0.486881 O 2.312602 1.586486 3.499226 -0.446092 O 3.081030 0.543657 5.276646 -0.432609 O 1.267122 8.174187 5.100906 -0.473661 O 9.634098 8.835765 4.898471 -0.478736 O 9.948788 1.386802 3.323486 -0.673794 O 1.141664 -4.115925 16.481732 -0.433331 O 1.068481 -0.058981 7.191988 -0.490332 O 1.257712 -2.265962 7.203111 -0.486880 O 8.142198 -1.888098 14.622003 -0.446095 O 7.373770 -2.930927 16.399423 -0.432615 O 9.187678 4.699603 16.223683 -0.473661 O 0.820702 5.361181 16.021249 -0.478734 O 0.506012 -2.087782 14.446263 -0.673793 O 9.313136 -0.641341 5.358954 -0.433330 O 1.068481 10.967597 3.930790 -0.490333 O 1.257712 -1.208622 3.919667 -0.486883 O 8.142198 5.847546 18.746329 -0.446094 O 7.373770 6.890375 16.968909 -0.432611 O 9.187678 -0.740155 17.144649 -0.473661 O 0.820702 -1.401733 17.347084 -0.478736 O 0.506012 6.047230 18.922069 -0.673794 O 9.313136 11.549957 5.763823 -0.433330 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 Yb 9.745651 6.827640 17.184469 1.247005 161.892133 0.34309791E+04 0.12390813E+06 23.879575 19.286166 0.122151 1.772772 0.999901 83.053488 222.588703 0.417176 0.406542 -1.168140 0.015834 0.008203 0.020472 0.027150 -0.018920 0.024060 0.013256 0.015333 0.099010 -0.044911 0.000650 0.044262 29.684358 25.855617 -2.774322 -0.673095 35.898446 -0.334165 27.299011 0.031637 2 Yb 9.745651 -2.868192 16.183864 1.247005 161.892209 0.34309807E+04 0.12390821E+06 23.879588 19.286174 0.122162 1.772774 0.999901 83.053585 222.589043 0.417176 0.406542 -1.168140 0.015835 -0.008204 -0.020471 0.027150 0.018919 -0.024061 0.013255 0.015330 0.099012 -0.044911 0.000649 0.044262 29.684377 25.855639 2.774316 0.673102 35.898462 -0.334169 27.299031 0.031637 3 Yb 0.709149 0.606392 5.061086 1.247006 161.892122 0.34309785E+04 0.12390810E+06 23.879574 19.286164 0.122149 1.772772 0.999901 83.053481 222.588675 0.417176 0.406542 -1.168140 -0.015835 -0.008204 -0.020471 0.027149 -0.018921 0.024061 0.013255 0.015334 0.099010 -0.044912 0.000650 0.044262 29.684356 25.855607 -2.774327 -0.673093 35.898452 -0.334162 27.299009 0.031638 4 Yb 0.709149 10.302224 6.061691 1.247004 161.892246 0.34309812E+04 0.12390824E+06 23.879597 19.286180 0.122160 1.772774 0.999901 83.053631 222.589232 0.417176 0.406542 -1.168139 -0.015836 0.008204 0.020472 0.027151 0.018920 -0.024061 0.013256 0.015332 0.099016 -0.044912 0.000649 0.044263 29.684391 25.855644 2.774324 0.673099 35.898485 -0.334168 27.299043 0.031638 5 P 9.039220 8.481444 8.390134 0.840216 110.192359 0.18948518E+04 0.62691074E+05 18.059510 13.460839 0.065193 1.802904 0.998653 54.865069 171.664779 0.516268 0.358592 -1.134257 0.065501 0.072034 -0.043929 0.106814 0.000699 0.006380 -0.004487 0.004654 -0.030593 -0.013502 0.003921 0.009581 23.126012 21.915033 -1.144426 -0.954427 21.316078 2.412208 26.146924 0.000873 6 P 9.039220 2.427172 2.732644 0.840217 110.192334 0.18948516E+04 0.62691066E+05 18.059507 13.460839 0.065192 1.802904 0.998653 54.865054 171.664729 0.516268 0.358592 -1.134257 0.065501 -0.072034 0.043929 0.106814 -0.000699 -0.006381 -0.004487 0.004655 -0.030593 -0.013502 0.003921 0.009581 23.126006 21.915030 1.144425 0.954431 21.316087 2.412200 26.146899 0.000874 7 P 1.415580 -1.047412 13.855421 0.840216 110.192375 0.18948521E+04 0.62691087E+05 18.059511 13.460840 0.065193 1.802904 0.998653 54.865076 171.664807 0.516268 0.358592 -1.134257 -0.065501 -0.072034 0.043929 0.106814 0.000699 0.006381 -0.004487 0.004654 -0.030594 -0.013502 0.003921 0.009581 23.126014 21.915039 -1.144425 -0.954428 21.316078 2.412209 26.146924 0.000873 8 P 1.415580 5.006860 19.512911 0.840216 110.192361 0.18948520E+04 0.62691085E+05 18.059510 13.460841 0.065192 1.802904 0.998653 54.865062 171.664763 0.516268 0.358592 -1.134257 -0.065501 0.072034 -0.043929 0.106814 -0.000699 -0.006381 -0.004487 0.004654 -0.030593 -0.013502 0.003921 0.009581 23.126010 21.915037 1.144425 0.954432 21.316089 2.412201 26.146904 0.000874 9 H 9.274453 6.502460 10.475432 0.106310 1.171492 0.84719462E+01 0.83257790E+02 1.745111 1.632482 -1.001898 2.394323 0.998456 3.386362 9.082302 0.528348 1.179627 -0.733189 0.002746 -0.038682 -0.010805 0.040256 -0.003365 0.001792 -0.000984 -0.034509 -0.011441 -0.015910 -0.003634 0.019544 1.802057 1.327147 -0.051830 -0.013703 2.102326 0.495213 1.976697 0.000151 10 H 9.418729 6.561950 12.766724 0.126092 1.052513 0.73782104E+01 0.70039303E+02 1.628560 1.527176 -0.862877 2.478103 0.999427 3.177677 8.373496 0.544323 1.185383 -0.732370 0.004751 -0.035814 0.018187 0.040447 -0.003112 0.000927 -0.003339 -0.031732 -0.005573 -0.015267 -0.002426 0.017693 1.673640 1.248504 -0.096340 0.075661 1.950067 -0.420713 1.822350 0.000672 11 H 9.116586 -3.822996 12.675517 0.125613 1.046680 0.74702145E+01 0.72453882E+02 1.727814 1.615114 -1.245065 2.298815 0.994951 3.560431 10.071059 0.482251 1.309496 -0.701337 -0.001491 0.036383 0.016711 0.040065 -0.002349 0.001365 -0.001307 -0.028346 -0.003142 -0.013965 -0.001050 0.015015 1.790981 1.381344 0.002930 -0.040084 2.118650 0.456799 1.872950 0.000415 12 H 9.081039 10.491244 10.373102 0.113858 1.155235 0.86586927E+01 0.85863772E+02 1.761876 1.679699 -0.938270 2.436838 0.998337 3.358490 9.154260 0.505483 1.221918 -0.724174 -0.000672 0.036329 -0.019882 0.041419 -0.006206 0.001574 -0.003689 -0.030505 0.010917 -0.018319 0.002415 0.015904 1.792438 1.437647 0.067971 0.012101 2.062824 -0.366359 1.876842 0.000047 13 H 6.457930 7.976203 9.634550 0.111545 1.172684 0.86342704E+01 0.85163409E+02 1.745048 1.649398 -0.909629 2.444904 0.998898 3.331749 8.920237 0.525560 1.181562 -0.733691 -0.000305 -0.021003 0.036198 0.041851 -0.001257 -0.007327 -0.012688 0.009214 0.024272 -0.016772 -0.000308 0.017080 1.779994 1.685591 -0.161380 0.283068 1.546486 -0.348236 2.107905 0.000120 14 H 4.269740 8.565155 9.102881 0.124244 1.079418 0.76492922E+01 0.72587821E+02 1.595618 1.509166 -0.910319 2.452932 0.999002 3.117293 7.965621 0.578069 1.116566 -0.750395 -0.027502 -0.007319 0.028805 0.040493 0.000216 -0.007820 -0.010778 0.011008 0.030262 -0.015721 -0.002068 0.017790 1.627115 1.998736 0.060847 -0.337165 1.288542 -0.090737 1.594069 0.000713 15 H 5.545226 10.053554 5.581410 0.126540 1.102146 0.80021880E+01 0.77097327E+02 1.649404 1.569730 -0.882289 2.470174 0.999256 3.148364 8.210039 0.550558 1.154709 -0.741228 -0.004747 0.016379 -0.037476 0.041173 0.001133 -0.003674 -0.010746 0.010720 0.037908 -0.015750 -0.001752 0.017502 1.667357 1.622499 -0.112739 0.181637 1.470490 -0.330692 1.909083 0.001159 16 H 7.716688 9.630042 6.182040 0.121748 1.080948 0.75258575E+01 0.73228365E+02 1.764958 1.618535 -1.346133 2.239007 0.995150 3.697223 10.521306 0.482240 1.305327 -0.700945 0.026107 0.008889 -0.027969 0.039279 -0.001921 -0.000052 -0.009484 0.014723 0.036756 -0.016792 0.001402 0.015390 1.861721 2.302066 0.168617 -0.505825 1.535564 -0.160201 1.747533 0.000525 17 H 1.003661 7.087450 7.930540 0.121593 1.093295 0.78464864E+01 0.76798410E+02 1.765323 1.646594 -1.085601 2.371358 0.997108 3.498194 9.836932 0.482947 1.295774 -0.705436 0.031784 0.025916 0.006763 0.041565 -0.001172 0.002720 0.009010 0.010032 -0.030180 -0.015681 0.005274 0.010407 1.840323 1.931426 0.512893 0.131662 2.106690 0.214837 1.482853 0.000361 18 H 1.593312 4.994079 7.214233 0.121219 1.078817 0.79528943E+01 0.76571029E+02 1.631223 1.569674 -0.820348 2.495630 0.999543 3.158491 8.257226 0.547573 1.161782 -0.739451 0.040448 -0.006193 -0.002551 0.040999 0.001888 0.001572 0.002517 0.017600 -0.042223 -0.014615 -0.001534 0.016149 1.639094 2.045344 -0.214019 -0.033736 1.541786 0.079957 1.330151 0.000470 19 H 8.180881 3.975280 6.907245 0.121018 1.088209 0.79468439E+01 0.76880956E+02 1.666764 1.588100 -0.888343 2.462481 0.999124 3.257090 8.675742 0.531973 1.190124 -0.731349 -0.031165 -0.025370 -0.006512 0.040710 0.006635 -0.000552 0.003733 0.015306 -0.043399 -0.015561 -0.001821 0.017382 1.695259 1.722256 0.362926 0.112044 1.949347 0.230258 1.414174 0.000827 20 H 7.566139 6.072173 7.616878 0.109902 1.120759 0.82158445E+01 0.80200620E+02 1.702328 1.615654 -0.959069 2.417899 0.998709 3.338964 8.953172 0.526629 1.191449 -0.730663 -0.040975 0.001339 -0.000128 0.040997 0.005780 0.002822 0.004855 0.016768 -0.036260 -0.014099 -0.002734 0.016833 1.737487 2.203950 -0.341690 -0.142329 1.624166 0.134202 1.384344 0.000052 21 H 9.274453 4.406156 0.647346 0.106310 1.171492 0.84719424E+01 0.83257736E+02 1.745110 1.632481 -1.001898 2.394323 0.998456 3.386360 9.082293 0.528348 1.179626 -0.733190 0.002746 0.038682 0.010805 0.040256 0.003365 -0.001792 -0.000984 -0.034509 -0.011441 -0.015910 -0.003634 0.019544 1.802056 1.327146 0.051830 0.013703 2.102325 0.495213 1.976697 0.000152 22 H 9.418729 -2.602502 20.601608 0.126092 1.052513 0.73782053E+01 0.70039236E+02 1.628559 1.527176 -0.862877 2.478102 0.999427 3.177675 8.373487 0.544323 1.185382 -0.732370 0.004751 0.035814 -0.018187 0.040447 0.003112 -0.000927 -0.003339 -0.031732 -0.005573 -0.015267 -0.002426 0.017693 1.673639 1.248503 0.096340 -0.075661 1.950065 -0.420713 1.822350 0.000672 23 H 9.116586 7.782444 20.692815 0.125613 1.046679 0.74702096E+01 0.72453816E+02 1.727813 1.615113 -1.245065 2.298815 0.994951 3.560429 10.071049 0.482251 1.309496 -0.701337 -0.001491 -0.036383 -0.016711 0.040065 0.002349 -0.001365 -0.001307 -0.028346 -0.003142 -0.013965 -0.001050 0.015015 1.790980 1.381343 -0.002930 0.040084 2.118649 0.456799 1.872948 0.000415 24 H 9.081039 0.417372 0.749675 0.113858 1.155234 0.86586842E+01 0.85863662E+02 1.761875 1.679698 -0.938270 2.436838 0.998337 3.358488 9.154252 0.505483 1.221918 -0.724175 -0.000672 -0.036329 0.019882 0.041419 0.006206 -0.001574 -0.003689 -0.030505 0.010917 -0.018319 0.002415 0.015904 1.792437 1.437646 -0.067971 -0.012101 2.062823 -0.366359 1.876841 0.000048 25 H 6.457930 2.932413 1.488228 0.111545 1.172683 0.86342612E+01 0.85163289E+02 1.745047 1.649397 -0.909629 2.444904 0.998898 3.331747 8.920228 0.525560 1.181562 -0.733691 -0.000305 0.021003 -0.036199 0.041851 0.001257 0.007327 -0.012688 0.009214 0.024272 -0.016772 -0.000308 0.017080 1.779992 1.685590 0.161380 -0.283068 1.546485 -0.348235 2.107903 0.000121 26 H 4.269740 2.343461 2.019896 0.124244 1.079414 0.76492574E+01 0.72587406E+02 1.595614 1.509163 -0.910310 2.452937 0.999002 3.117286 7.965598 0.578069 1.116566 -0.750395 -0.027502 0.007319 -0.028805 0.040493 -0.000216 0.007820 -0.010777 0.011008 0.030261 -0.015721 -0.002068 0.017789 1.627112 1.998731 -0.060847 0.337164 1.288539 -0.090737 1.594065 0.000714 27 H 5.545226 0.855062 5.541368 0.126540 1.102136 0.80020957E+01 0.77096207E+02 1.649394 1.569721 -0.882273 2.470182 0.999256 3.148346 8.209977 0.550560 1.154709 -0.741228 -0.004747 -0.016379 0.037476 0.041173 -0.001132 0.003674 -0.010746 0.010721 0.037907 -0.015751 -0.001751 0.017502 1.667347 1.622488 0.112738 -0.181635 1.470482 -0.330689 1.909071 0.001159 28 H 7.716688 1.278574 4.940738 0.121748 1.080947 0.75258486E+01 0.73228257E+02 1.764958 1.618534 -1.346132 2.239008 0.995150 3.697220 10.521296 0.482240 1.305327 -0.700945 0.026107 -0.008889 0.027969 0.039279 0.001921 0.000052 -0.009484 0.014723 0.036756 -0.016792 0.001402 0.015390 1.861720 2.302064 -0.168617 0.505825 1.535564 -0.160201 1.747533 0.000525 29 H 1.003661 3.821166 3.192237 0.121593 1.093291 0.78464450E+01 0.76797906E+02 1.765319 1.646591 -1.085595 2.371361 0.997108 3.498185 9.836901 0.482948 1.295775 -0.705436 0.031784 -0.025916 -0.006764 0.041565 0.001172 -0.002720 0.009010 0.010032 -0.030180 -0.015681 0.005274 0.010407 1.840318 1.931421 -0.512891 -0.131662 2.106684 0.214837 1.482850 0.000362 30 H 1.593312 5.914537 3.908544 0.121219 1.078818 0.79529014E+01 0.76571108E+02 1.631224 1.569674 -0.820350 2.495628 0.999543 3.158493 8.257230 0.547573 1.161781 -0.739451 0.040448 0.006193 0.002551 0.040999 -0.001888 -0.001572 0.002517 0.017600 -0.042223 -0.014615 -0.001534 0.016149 1.639094 2.045344 0.214019 0.033735 1.541786 0.079957 1.330151 0.000471 31 H 8.180881 6.933336 4.215533 0.121018 1.088211 0.79468630E+01 0.76881182E+02 1.666765 1.588101 -0.888348 2.462478 0.999124 3.257094 8.675753 0.531973 1.190123 -0.731349 -0.031165 0.025370 0.006512 0.040710 -0.006636 0.000552 0.003733 0.015306 -0.043399 -0.015560 -0.001822 0.017382 1.695260 1.722257 -0.362926 -0.112044 1.949348 0.230258 1.414176 0.000828 32 H 7.566139 4.836443 3.505899 0.109902 1.120758 0.82158293E+01 0.80200421E+02 1.702326 1.615651 -0.959068 2.417899 0.998709 3.338961 8.953156 0.526630 1.191448 -0.730663 -0.040975 -0.001339 0.000128 0.040997 -0.005780 -0.002822 0.004855 0.016768 -0.036260 -0.014099 -0.002734 0.016833 1.737484 2.203946 0.341689 0.142329 1.624163 0.134202 1.384342 0.000052 33 H 1.180347 0.931572 11.770123 0.106310 1.171492 0.84719417E+01 0.83257730E+02 1.745110 1.632481 -1.001898 2.394323 0.998456 3.386361 9.082297 0.528348 1.179626 -0.733190 -0.002746 0.038682 0.010805 0.040256 -0.003365 0.001792 -0.000984 -0.034509 -0.011441 -0.015910 -0.003634 0.019544 1.802056 1.327146 -0.051830 -0.013703 2.102325 0.495212 1.976696 0.000151 34 H 1.036071 0.872082 9.478831 0.126092 1.052511 0.73781934E+01 0.70039099E+02 1.628558 1.527175 -0.862874 2.478104 0.999427 3.177673 8.373482 0.544323 1.185383 -0.732370 -0.004751 0.035814 -0.018187 0.040447 -0.003112 0.000927 -0.003339 -0.031732 -0.005572 -0.015267 -0.002426 0.017693 1.673638 1.248502 -0.096340 0.075661 1.950065 -0.420712 1.822348 0.000672 35 H 1.338214 11.257028 9.570038 0.125613 1.046680 0.74702164E+01 0.72453902E+02 1.727814 1.615114 -1.245065 2.298814 0.994951 3.560431 10.071058 0.482251 1.309496 -0.701337 0.001491 -0.036383 -0.016711 0.040065 -0.002349 0.001365 -0.001307 -0.028346 -0.003142 -0.013965 -0.001050 0.015015 1.790981 1.381344 0.002930 -0.040084 2.118650 0.456799 1.872950 0.000415 36 H 1.373761 -3.057212 11.872453 0.113859 1.155234 0.86586852E+01 0.85863673E+02 1.761875 1.679698 -0.938269 2.436838 0.998337 3.358489 9.154254 0.505483 1.221917 -0.724175 0.000672 -0.036329 0.019882 0.041419 -0.006206 0.001574 -0.003689 -0.030505 0.010917 -0.018319 0.002415 0.015904 1.792436 1.437646 0.067971 0.012101 2.062822 -0.366359 1.876840 0.000047 37 H 3.996870 -0.542171 12.611005 0.111545 1.172685 0.86342757E+01 0.85163473E+02 1.745049 1.649399 -0.909629 2.444904 0.998898 3.331750 8.920240 0.525560 1.181562 -0.733691 0.000305 0.021003 -0.036198 0.041851 -0.001257 -0.007327 -0.012688 0.009214 0.024272 -0.016772 -0.000308 0.017080 1.779994 1.685592 -0.161381 0.283069 1.546486 -0.348236 2.107905 0.000120 38 H 6.185060 -1.131123 13.142674 0.124244 1.079420 0.76493116E+01 0.72588051E+02 1.595620 1.509168 -0.910323 2.452930 0.999002 3.117297 7.965634 0.578068 1.116565 -0.750395 0.027502 0.007319 -0.028805 0.040493 0.000216 -0.007820 -0.010777 0.011007 0.030262 -0.015721 -0.002069 0.017790 1.627117 1.998738 0.060847 -0.337165 1.288543 -0.090737 1.594071 0.000713 39 H 4.909574 -2.619522 16.664145 0.126540 1.102148 0.80022044E+01 0.77097527E+02 1.649406 1.569732 -0.882292 2.470172 0.999256 3.148367 8.210050 0.550558 1.154709 -0.741228 0.004746 -0.016379 0.037476 0.041173 0.001133 -0.003674 -0.010746 0.010720 0.037908 -0.015750 -0.001752 0.017502 1.667359 1.622501 -0.112740 0.181637 1.470492 -0.330693 1.909085 0.001158 40 H 2.738112 -2.196010 16.063515 0.121748 1.080947 0.75258465E+01 0.73228229E+02 1.764957 1.618533 -1.346131 2.239008 0.995150 3.697220 10.521294 0.482241 1.305327 -0.700945 -0.026107 -0.008889 0.027969 0.039279 -0.001921 -0.000052 -0.009484 0.014723 0.036756 -0.016792 0.001402 0.015390 1.861719 2.302064 0.168617 -0.505825 1.535563 -0.160201 1.747532 0.000524 41 H 9.451139 0.346582 14.315015 0.121593 1.093295 0.78464868E+01 0.76798419E+02 1.765324 1.646595 -1.085602 2.371358 0.997108 3.498194 9.836934 0.482947 1.295775 -0.705436 -0.031784 -0.025916 -0.006763 0.041565 -0.001172 0.002720 0.009010 0.010032 -0.030180 -0.015681 0.005274 0.010407 1.840323 1.931427 0.512893 0.131662 2.106690 0.214837 1.482853 0.000361 42 H 8.861488 2.439953 15.031322 0.121218 1.078816 0.79528870E+01 0.76570946E+02 1.631224 1.569674 -0.820346 2.495631 0.999543 3.158489 8.257222 0.547573 1.161783 -0.739450 -0.040448 0.006193 0.002552 0.040999 0.001888 0.001572 0.002517 0.017600 -0.042223 -0.014615 -0.001534 0.016149 1.639094 2.045344 -0.214020 -0.033736 1.541786 0.079957 1.330151 0.000470 43 H 2.273919 3.458752 15.338310 0.121018 1.088207 0.79468259E+01 0.76880744E+02 1.666763 1.588099 -0.888339 2.462483 0.999124 3.257086 8.675731 0.531973 1.190125 -0.731349 0.031165 0.025370 0.006512 0.040710 0.006635 -0.000552 0.003733 0.015305 -0.043399 -0.015561 -0.001821 0.017382 1.695258 1.722254 0.362926 0.112044 1.949345 0.230258 1.414173 0.000827 44 H 2.888661 1.361859 14.628677 0.109902 1.120760 0.82158506E+01 0.80200705E+02 1.702330 1.615655 -0.959070 2.417899 0.998709 3.338965 8.953180 0.526629 1.191451 -0.730662 0.040975 -0.001339 0.000128 0.040997 0.005780 0.002822 0.004855 0.016768 -0.036260 -0.014099 -0.002734 0.016833 1.737488 2.203953 -0.341690 -0.142329 1.624167 0.134202 1.384345 0.000051 45 H 1.180347 3.027876 21.598209 0.106310 1.171491 0.84719326E+01 0.83257612E+02 1.745109 1.632480 -1.001897 2.394323 0.998456 3.386358 9.082285 0.528348 1.179626 -0.733190 -0.002746 -0.038682 -0.010805 0.040256 0.003365 -0.001792 -0.000984 -0.034509 -0.011441 -0.015910 -0.003634 0.019544 1.802055 1.327145 0.051830 0.013703 2.102323 0.495213 1.976696 0.000152 46 H 1.036071 10.036534 1.643947 0.126092 1.052514 0.73782123E+01 0.70039313E+02 1.628559 1.527176 -0.862881 2.478100 0.999427 3.177676 8.373488 0.544324 1.185381 -0.732370 -0.004751 -0.035814 0.018187 0.040447 0.003112 -0.000927 -0.003339 -0.031732 -0.005574 -0.015267 -0.002427 0.017693 1.673640 1.248503 0.096340 -0.075661 1.950065 -0.420713 1.822350 0.000672 47 H 1.338214 -0.348412 1.552740 0.125613 1.046680 0.74702132E+01 0.72453850E+02 1.727812 1.615112 -1.245066 2.298814 0.994951 3.560429 10.071045 0.482252 1.309494 -0.701338 0.001491 0.036383 0.016711 0.040065 0.002349 -0.001365 -0.001307 -0.028346 -0.003143 -0.013965 -0.001050 0.015015 1.790980 1.381343 -0.002930 0.040084 2.118648 0.456798 1.872948 0.000416 48 H 1.373761 7.016660 21.495880 0.113858 1.155233 0.86586752E+01 0.85863544E+02 1.761874 1.679697 -0.938269 2.436839 0.998337 3.358487 9.154245 0.505484 1.221917 -0.724175 0.000672 0.036329 -0.019882 0.041419 0.006206 -0.001574 -0.003689 -0.030505 0.010917 -0.018319 0.002415 0.015904 1.792435 1.437645 -0.067971 -0.012101 2.062821 -0.366359 1.876839 0.000048 49 H 3.996870 4.501619 20.757327 0.111545 1.172682 0.86342534E+01 0.85163187E+02 1.745045 1.649396 -0.909629 2.444904 0.998898 3.331746 8.920222 0.525561 1.181561 -0.733691 0.000305 -0.021003 0.036198 0.041851 0.001257 0.007327 -0.012688 0.009214 0.024272 -0.016772 -0.000308 0.017080 1.779991 1.685589 0.161380 -0.283068 1.546484 -0.348235 2.107901 0.000121 50 H 6.185060 5.090571 20.225659 0.124244 1.079418 0.76492952E+01 0.72587857E+02 1.595619 1.509167 -0.910318 2.452933 0.999002 3.117293 7.965622 0.578068 1.116566 -0.750395 0.027502 -0.007319 0.028805 0.040493 -0.000216 0.007820 -0.010777 0.011008 0.030261 -0.015721 -0.002068 0.017790 1.627116 1.998737 -0.060847 0.337165 1.288542 -0.090737 1.594069 0.000714 51 H 4.909574 6.578970 16.704187 0.126540 1.102140 0.80021327E+01 0.77096651E+02 1.649398 1.569724 -0.882281 2.470178 0.999256 3.148353 8.209999 0.550559 1.154708 -0.741228 0.004747 0.016379 -0.037476 0.041173 -0.001132 0.003674 -0.010746 0.010720 0.037907 -0.015751 -0.001751 0.017502 1.667351 1.622492 0.112739 -0.181636 1.470485 -0.330690 1.909075 0.001158 52 H 2.738112 6.155458 17.304817 0.121748 1.080945 0.75258303E+01 0.73228030E+02 1.764955 1.618532 -1.346128 2.239010 0.995150 3.697215 10.521276 0.482241 1.305327 -0.700945 -0.026107 0.008889 -0.027969 0.039279 0.001921 0.000052 -0.009484 0.014723 0.036757 -0.016792 0.001402 0.015390 1.861717 2.302061 -0.168616 0.505824 1.535562 -0.160201 1.747530 0.000524 53 H 9.451139 3.612866 19.053318 0.121593 1.093293 0.78464644E+01 0.76798144E+02 1.765321 1.646592 -1.085599 2.371359 0.997108 3.498189 9.836916 0.482947 1.295775 -0.705436 -0.031784 0.025916 0.006764 0.041565 0.001172 -0.002720 0.009010 0.010032 -0.030180 -0.015681 0.005274 0.010407 1.840321 1.931424 -0.512892 -0.131662 2.106687 0.214837 1.482851 0.000362 54 H 8.861488 1.519495 18.337011 0.121218 1.078818 0.79529015E+01 0.76571119E+02 1.631225 1.569675 -0.820350 2.495629 0.999543 3.158492 8.257231 0.547573 1.161783 -0.739450 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0.11333636E+05 8.025625 6.851596 0.210605 2.130930 0.995910 26.778345 69.836915 0.717512 0.364134 -1.133328 -0.000981 0.021556 0.012545 0.024960 -0.037473 -0.017180 0.003299 0.027649 -0.073807 -0.034706 -0.020751 0.055457 9.190676 8.041092 -2.237195 -1.052282 13.065143 1.982882 6.465793 0.204284 175 O 0.506012 6.047230 18.922069 -0.673794 46.428753 0.73393720E+03 0.19085002E+05 10.455451 8.528128 -0.216244 1.967642 0.993001 29.724147 81.453681 0.633859 0.371604 -1.128391 -0.006273 0.013194 0.013159 0.019661 -0.026766 0.006862 -0.021924 -0.001738 -0.056777 -0.032223 -0.010996 0.043219 12.432101 12.692857 -5.044276 3.885062 12.912219 -3.436326 11.691228 0.014706 176 O 9.313136 11.549957 5.763823 -0.433330 34.576382 0.46383773E+03 0.10728195E+05 8.443884 6.698196 0.293307 2.179508 0.996966 25.495738 65.373888 0.730070 0.362728 -1.137978 -0.022512 0.060187 -0.014023 0.065772 -0.022487 0.012966 0.002232 -0.053954 0.049458 -0.046048 0.018551 0.027498 9.917853 7.465525 -2.832856 0.474582 16.070510 -2.769439 6.217523 0.177657 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 5.988852 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= 203086 The rms potential error without charges in kcal/mol is= 3.50946 The rms potential error with partial charges in kcal/mol is= 0.74603 The RRMSE value at monopole order= 0.21258 The rms potential error with partial charges and cloud penetration in kcal/mol is= 0.74158 The RRMSE value at monopole order with cloud penetration is= 0.21131 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.27003 The RRMSE value at dipole order= 0.07694 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.26208 The RRMSE value at dipole order with cloud penetration= 0.07468 ****************************************************** 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.