140 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 12.766000 0.000000 0.000000 }, { 0.000000 23.340000 0.000000 }, { 0.000000 0.000000 14.903000 }] Zn 10.843951 2.302024 7.276837 0.862808 Zn 9.542074 22.982431 9.028237 0.937223 Zn 1.922049 21.037976 14.728337 0.862814 Zn 3.223926 0.357569 1.576737 0.937223 Zn 8.305049 13.972024 7.276837 0.862778 Zn 9.606926 11.312431 9.028237 0.937224 Zn 4.460951 9.367976 14.728337 0.862797 Zn 3.159074 12.027569 1.576737 0.937223 H 11.899189 3.953796 10.932841 0.109186 H 12.490254 0.275412 12.387374 0.137049 H 1.294472 3.522006 14.181695 0.119422 H 1.570218 8.283366 14.247268 0.093885 H 0.035745 11.684004 12.822541 0.141578 H 11.766422 8.161998 11.268158 0.114874 H 0.866811 19.386204 3.481341 0.109186 H 0.275746 23.064588 4.935874 0.137049 H 11.471528 19.817994 6.730195 0.119422 H 11.195782 15.056634 6.795768 0.093885 H -0.035745 11.655996 5.371041 0.141578 H 0.999578 15.178002 3.816658 0.114874 H 7.249811 15.623796 10.932841 0.109186 H 6.658746 11.945412 12.387374 0.137049 H 5.088528 15.192006 14.181695 0.119422 H 4.812782 19.953366 14.247268 0.093885 H 6.347255 0.014004 12.822541 0.141578 H 7.382578 19.831998 11.268158 0.114875 H 5.516189 7.716204 3.481341 0.109186 H 6.107254 11.394588 4.935874 0.137049 H 7.677472 8.147994 6.730195 0.119422 H 7.953218 3.386634 6.795768 0.093885 H 6.418745 -0.014004 5.371041 0.141578 H 5.383422 3.508002 3.816658 0.114874 Pt 0.340342 5.972473 12.678429 0.297302 Pt 12.425658 17.367527 5.226929 0.297301 Pt 6.042658 17.642473 12.678429 0.297300 Pt 6.723342 5.697527 5.226929 0.297302 C 12.294935 3.393636 11.564728 0.051891 C 12.113657 2.030580 11.442523 -0.038353 C 12.643446 1.190340 12.415689 -0.065564 C 0.639577 1.755168 13.432074 -0.046668 C 0.799152 3.136896 13.497647 0.058248 C 11.412804 1.517100 10.211536 0.630168 C 1.345536 0.858912 14.426104 0.621973 C 1.027663 8.729160 13.637735 0.009245 C 0.948514 10.108554 13.676483 -0.050690 C 0.118724 10.762074 12.795716 -0.054162 C 12.181317 10.010526 11.865769 -0.016650 C 12.271956 8.649804 11.868749 0.057751 C 1.709367 10.904448 14.676474 0.584179 C 11.283867 10.689720 10.838952 0.560859 C 0.471065 19.946364 4.113228 0.051891 C 0.652343 21.309420 3.991023 -0.038353 C 0.122554 22.149660 4.964189 -0.065564 C 12.126423 21.584832 5.980574 -0.046668 C 11.966848 20.203104 6.046147 0.058248 C 1.353196 21.822900 2.760036 0.630168 C 11.420464 22.481088 6.974604 0.621973 C 11.738337 14.610840 6.186235 0.009244 C 11.817486 13.231446 6.224983 -0.050690 C 12.647276 12.577926 5.344216 -0.054161 C 0.584683 13.329474 4.414269 -0.016650 C 0.494044 14.690196 4.417249 0.057751 C 11.056633 12.435552 7.224974 0.584179 C 1.482133 12.650280 3.387452 0.560859 C 6.854065 15.063636 11.564728 0.051891 C 7.035343 13.700580 11.442523 -0.038354 C 6.505554 12.860340 12.415689 -0.065564 C 5.743423 13.425168 13.432074 -0.046668 C 5.583848 14.806896 13.497647 0.058248 C 7.736196 13.187100 10.211536 0.630167 C 5.037464 12.528912 14.426104 0.621973 C 5.355337 20.399160 13.637735 0.009246 C 5.434486 21.778554 13.676483 -0.050691 C 6.264276 22.432074 12.795716 -0.054161 C 6.967683 21.680526 11.865769 -0.016650 C 6.877044 20.319804 11.868749 0.057751 C 4.673633 22.574448 14.676474 0.584180 C 7.865133 22.359720 10.838952 0.560859 C 5.911935 8.276364 4.113228 0.051891 C 5.730657 9.639420 3.991023 -0.038353 C 6.260446 10.479660 4.964189 -0.065564 C 7.022577 9.914832 5.980574 -0.046668 C 7.182152 8.533104 6.046147 0.058248 C 5.029804 10.152900 2.760036 0.630168 C 7.728536 10.811088 6.974604 0.621973 C 7.410663 2.940840 6.186235 0.009246 C 7.331514 1.561446 6.224983 -0.050690 C 6.501724 0.907926 5.344216 -0.054161 C 5.798317 1.659474 4.414269 -0.016650 C 5.888956 3.020196 4.417249 0.057751 C 8.092367 0.765552 7.224974 0.584179 C 4.900867 0.980280 3.387452 0.560859 N 0.246384 3.937925 12.561739 -0.072990 N 0.310214 7.988115 12.722691 -0.069353 N 12.519616 19.402075 5.110239 -0.072990 N 12.455786 15.351885 5.271191 -0.069353 N 6.136616 15.607925 12.561739 -0.072990 N 6.072786 19.658115 12.722691 -0.069353 N 6.629384 7.732075 5.110239 -0.072990 N 6.693214 3.681885 5.271191 -0.069353 Cl 0.737875 6.094774 10.407957 -0.345255 Cl 12.689787 5.863008 0.033830 -0.341829 Cl 12.028125 17.245226 2.956457 -0.345255 Cl 0.076213 17.476992 7.485330 -0.341828 Cl 5.645125 17.764774 10.407957 -0.345255 Cl 6.459213 17.533008 0.033830 -0.341829 Cl 7.120875 5.575226 2.956457 -0.345255 Cl 6.306787 5.806992 7.485330 -0.341829 O 11.408974 2.285686 9.217506 -0.550442 O 10.862589 0.378575 10.311386 -0.521537 O 1.184685 22.964226 14.274093 -0.589500 O 2.054049 1.442645 0.378536 -0.504824 O 2.651498 10.323282 0.445600 -0.577296 O 1.432345 12.087786 -0.035767 -0.454861 O 11.378336 11.912736 10.658626 -0.543981 O 10.505141 9.926502 10.177259 -0.543684 O 1.357026 21.054314 1.766006 -0.550443 O 1.903411 22.961425 2.859886 -0.521537 O 11.581315 0.375774 6.822593 -0.589499 O 10.711951 21.897355 7.830036 -0.504824 O 10.114502 13.016718 7.897100 -0.577290 O 11.333655 11.252214 7.415733 -0.454861 O 1.387664 11.427264 3.207126 -0.543981 O 2.260859 13.413498 2.725759 -0.543684 O 7.740026 13.955686 9.217506 -0.550431 O 8.286411 12.048575 10.311386 -0.521536 O 5.198315 11.294226 14.274093 -0.589495 O 4.328951 13.112645 0.378536 -0.504824 O 3.731502 21.993282 0.445600 -0.577302 O 4.950655 0.417786 -0.035767 -0.454861 O 7.770664 0.242736 10.658626 -0.543981 O 8.643859 21.596502 10.177259 -0.543684 O 5.025974 9.384314 1.766006 -0.550437 O 4.479589 11.291425 2.859886 -0.521537 O 7.567685 12.045774 6.822593 -0.589490 O 8.437049 10.227355 7.830036 -0.504824 O 9.034498 1.346718 7.897100 -0.577301 O 7.815345 22.922214 7.415733 -0.454861 O 4.995336 23.097264 3.207126 -0.543981 O 4.122141 1.743498 2.725759 -0.543684 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 10.843951 2.302024 7.276837 0.862808 102.512924 0.23968425E+04 0.81907226E+05 18.920397 16.951484 -0.090702 1.799458 0.999808 50.432992 147.122802 0.398672 0.449580 -1.100585 0.067824 -0.046996 0.071954 0.109481 -0.007131 -0.035364 0.144591 0.184751 -0.127600 -0.203203 0.067995 0.135209 20.741659 20.384718 -0.207788 2.872950 20.109404 0.351460 21.730856 0.193468 2 Zn 9.542074 22.982431 9.028237 0.937223 95.564222 0.18866579E+04 0.60190718E+05 17.496351 14.459191 0.152264 1.920138 0.998013 45.407343 124.325522 0.462002 0.415553 -1.132475 -0.001807 -0.020758 0.018076 0.027585 -0.039688 0.027184 -0.001728 -0.066323 -0.036844 -0.058373 -0.002029 0.060402 22.117591 23.405918 1.791705 -4.340401 14.279202 -2.469428 28.667654 -0.001501 3 Zn 1.922049 21.037976 14.728337 0.862814 102.511247 0.23967921E+04 0.81905057E+05 18.920181 16.951296 -0.090697 1.799462 0.999808 50.432614 147.121190 0.398675 0.449580 -1.100586 -0.067826 0.046989 0.071948 0.109475 -0.007128 0.035367 -0.144583 0.184742 -0.127595 -0.203193 0.067990 0.135204 20.741419 20.384483 -0.207784 -2.872910 20.109164 -0.351460 21.730611 0.193455 4 Zn 3.223926 0.357569 1.576737 0.937223 95.564215 0.18866576E+04 0.60190705E+05 17.496352 14.459191 0.152264 1.920138 0.998013 45.407337 124.325508 0.462002 0.415553 -1.132475 0.001807 0.020758 0.018076 0.027585 -0.039688 -0.027185 0.001728 -0.066323 -0.036844 -0.058373 -0.002029 0.060402 22.117594 23.405924 1.791700 4.340400 14.279197 2.469421 28.667661 -0.001500 5 Zn 8.305049 13.972024 7.276837 0.862778 102.531939 0.23974097E+04 0.81931588E+05 18.922695 16.953479 -0.090733 1.799410 0.999808 50.437834 147.142157 0.398649 0.449580 -1.100584 -0.067808 -0.047092 0.072039 0.109569 0.007157 0.035347 0.144683 0.184860 -0.127661 -0.203324 0.068050 0.135274 20.744235 20.387268 0.207838 -2.873394 20.111894 0.351486 21.733542 0.193491 6 Zn 9.606926 11.312431 9.028237 0.937224 95.563911 0.18866509E+04 0.60190432E+05 17.496308 14.459157 0.152270 1.920140 0.998013 45.407279 124.325237 0.462003 0.415552 -1.132476 0.001806 -0.020758 0.018076 0.027585 0.039685 -0.027183 -0.001729 -0.066322 -0.036843 -0.058370 -0.002029 0.060399 22.117543 23.405830 -1.791741 4.340450 14.279195 -2.469527 28.667603 -0.001500 7 Zn 4.460951 9.367976 14.728337 0.862797 102.521327 0.23970932E+04 0.81917999E+05 18.921420 16.952373 -0.090718 1.799436 0.999808 50.435104 147.131303 0.398662 0.449580 -1.100584 0.067817 0.047038 0.071991 0.109519 0.007143 -0.035356 -0.144632 0.184798 -0.127626 -0.203256 0.068019 0.135237 20.742805 20.385854 0.207813 2.873147 20.110500 -0.351470 21.732062 0.193477 8 Zn 3.159074 12.027569 1.576737 0.937223 95.564109 0.18866548E+04 0.60190592E+05 17.496336 14.459176 0.152267 1.920139 0.998013 45.407316 124.325405 0.462002 0.415553 -1.132475 -0.001807 0.020758 0.018076 0.027585 0.039687 0.027184 0.001728 -0.066323 -0.036844 -0.058372 -0.002029 0.060400 22.117585 23.405899 -1.791724 -4.340429 14.279191 2.469475 28.667665 -0.001501 9 H 11.899189 3.953796 10.932841 0.109186 1.550776 0.12068924E+02 0.13159433E+03 2.232884 2.046233 -1.529814 2.154448 0.992192 3.960548 11.767521 0.431782 1.300987 -0.704496 -0.026101 0.025687 -0.032771 0.049143 -0.008821 0.012277 -0.008516 0.014203 -0.013790 -0.013747 -0.008147 0.021894 2.326393 1.966764 -0.220269 0.520604 2.554729 -0.431539 2.457686 0.000053 10 H 12.490254 0.275412 12.387374 0.137049 1.102588 0.81419162E+01 0.79523074E+02 1.705190 1.625164 -1.133451 2.361330 0.997113 3.287141 8.898094 0.515514 1.216464 -0.724834 -0.011403 -0.040426 -0.000397 0.042006 0.006513 -0.005024 0.002739 -0.018695 -0.016887 -0.012925 -0.001349 0.014273 1.723718 1.486107 0.117127 0.170054 2.143478 -0.016511 1.541569 0.000147 11 H 1.294472 3.522006 14.181695 0.119422 1.453244 0.11133027E+02 0.11916018E+03 2.160744 1.984244 -1.406185 2.224694 0.993255 3.805039 11.261406 0.431499 1.326198 -0.699974 0.028526 0.018442 0.037687 0.050736 0.008088 0.010908 0.005566 0.014644 0.012783 -0.013083 -0.005879 0.018961 2.244984 2.050353 0.176451 0.626274 2.215858 0.307946 2.468742 0.000014 12 H 1.570218 8.283366 14.247268 0.093885 1.449959 0.11383439E+02 0.12371070E+03 2.208248 2.040620 -1.583604 2.116574 0.991075 4.277373 13.165596 0.410856 1.371773 -0.687404 0.016609 -0.021042 0.040900 0.048902 -0.006253 0.014607 -0.003003 -0.011349 0.041402 -0.020173 -0.001373 0.021546 2.292681 2.264377 -0.208406 0.660443 2.270993 -0.282020 2.342673 0.002319 13 H 0.035745 11.684004 12.822541 0.141578 1.123767 0.83235001E+01 0.81459667E+02 1.704803 1.626437 -1.116320 2.371107 0.997321 3.250808 8.708123 0.525133 1.191790 -0.731119 -0.005411 0.042177 0.001262 0.042541 -0.001373 -0.005167 0.001054 -0.016441 -0.034792 -0.013925 -0.000298 0.014223 1.717911 1.478163 -0.075120 0.162521 2.152648 0.026870 1.522922 -0.000017 14 H 11.766422 8.161998 11.268158 0.114874 1.495063 0.11506596E+02 0.12440492E+03 2.214007 2.025169 -1.443770 2.203004 0.992828 3.904976 11.684685 0.423846 1.336617 -0.697337 -0.028364 -0.021702 -0.032906 0.048562 0.011343 0.007176 0.007029 0.006053 0.006005 -0.012876 -0.004396 0.017272 2.309454 2.164174 0.249322 0.622268 2.414328 0.384768 2.349860 -0.000003 15 H 0.866811 19.386204 3.481341 0.109186 1.550775 0.12068911E+02 0.13159414E+03 2.232882 2.046231 -1.529813 2.154448 0.992192 3.960547 11.767511 0.431783 1.300985 -0.704496 0.026101 -0.025687 -0.032771 0.049143 -0.008821 -0.012277 0.008516 0.014203 -0.013790 -0.013747 -0.008147 0.021894 2.326390 1.966762 -0.220269 -0.520603 2.554726 0.431539 2.457683 0.000052 16 H 0.275746 23.064588 4.935874 0.137049 1.102589 0.81419248E+01 0.79523187E+02 1.705192 1.625166 -1.133451 2.361329 0.997113 3.287143 8.898104 0.515513 1.216464 -0.724834 0.011403 0.040426 -0.000397 0.042006 0.006513 0.005024 -0.002739 -0.018695 -0.016887 -0.012925 -0.001349 0.014273 1.723719 1.486108 0.117127 -0.170054 2.143480 0.016511 1.541570 0.000147 17 H 11.471528 19.817994 6.730195 0.119422 1.453245 0.11133038E+02 0.11916034E+03 2.160746 1.984246 -1.406185 2.224694 0.993255 3.805042 11.261422 0.431499 1.326199 -0.699973 -0.028526 -0.018442 0.037687 0.050736 0.008088 -0.010908 -0.005566 0.014644 0.012783 -0.013083 -0.005879 0.018961 2.244987 2.050355 0.176451 -0.626275 2.215861 -0.307947 2.468744 0.000013 18 H 11.195782 15.056634 6.795768 0.093885 1.449965 0.11383518E+02 0.12371185E+03 2.208259 2.040630 -1.583617 2.116567 0.991075 4.277407 13.165745 0.410854 1.371777 -0.687403 -0.016608 0.021042 0.040901 0.048903 -0.006252 -0.014608 0.003003 -0.011351 0.041405 -0.020174 -0.001373 0.021547 2.292693 2.264389 -0.208405 -0.660447 2.271005 0.282020 2.342685 0.002319 19 H -0.035745 11.655996 5.371041 0.141578 1.123766 0.83234886E+01 0.81459514E+02 1.704801 1.626435 -1.116320 2.371107 0.997321 3.250806 8.708111 0.525134 1.191789 -0.731119 0.005411 -0.042177 0.001262 0.042541 -0.001373 0.005167 -0.001054 -0.016441 -0.034792 -0.013925 -0.000298 0.014223 1.717909 1.478161 -0.075120 -0.162520 2.152645 -0.026870 1.522920 -0.000017 20 H 0.999578 15.178002 3.816658 0.114874 1.495061 0.11506583E+02 0.12440475E+03 2.214005 2.025168 -1.443770 2.203004 0.992828 3.904975 11.684679 0.423847 1.336617 -0.697337 0.028364 0.021702 -0.032906 0.048562 0.011343 -0.007176 -0.007029 0.006052 0.006005 -0.012876 -0.004396 0.017272 2.309453 2.164174 0.249322 -0.622268 2.414326 -0.384768 2.349858 -0.000003 21 H 7.249811 15.623796 10.932841 0.109186 1.550775 0.12068917E+02 0.13159430E+03 2.232888 2.046236 -1.529812 2.154448 0.992192 3.960553 11.767558 0.431780 1.300991 -0.704495 0.026101 0.025687 -0.032771 0.049143 0.008821 -0.012277 -0.008516 0.014203 -0.013790 -0.013747 -0.008147 0.021894 2.326397 1.966768 0.220269 -0.520606 2.554733 -0.431540 2.457692 0.000052 22 H 6.658746 11.945412 12.387374 0.137049 1.102593 0.81419717E+01 0.79523831E+02 1.705202 1.625175 -1.133451 2.361329 0.997113 3.287155 8.898173 0.515509 1.216472 -0.724832 0.011403 -0.040426 -0.000397 0.042006 -0.006513 0.005024 0.002739 -0.018695 -0.016887 -0.012925 -0.001349 0.014273 1.723731 1.486117 -0.117128 -0.170056 2.143495 -0.016512 1.541580 0.000147 23 H 5.088528 15.192006 14.181695 0.119422 1.453243 0.11133021E+02 0.11916008E+03 2.160742 1.984242 -1.406185 2.224694 0.993255 3.805038 11.261396 0.431500 1.326196 -0.699974 -0.028526 0.018442 0.037687 0.050736 -0.008088 -0.010908 0.005566 0.014644 0.012783 -0.013083 -0.005879 0.018961 2.244982 2.050351 -0.176451 -0.626273 2.215856 0.307946 2.468740 0.000013 24 H 4.812782 19.953366 14.247268 0.093885 1.449953 0.11383373E+02 0.12370973E+03 2.208238 2.040612 -1.583592 2.116580 0.991075 4.277343 13.165463 0.410858 1.371769 -0.687405 -0.016610 -0.021042 0.040900 0.048902 0.006254 -0.014606 -0.003003 -0.011347 0.041399 -0.020172 -0.001373 0.021545 2.292671 2.264366 0.208406 -0.660439 2.270982 -0.282020 2.342663 0.002319 25 H 6.347255 0.014004 12.822541 0.141578 1.123766 0.83234893E+01 0.81459527E+02 1.704801 1.626436 -1.116319 2.371107 0.997321 3.250806 8.708113 0.525134 1.191789 -0.731119 0.005411 0.042177 0.001262 0.042541 0.001373 0.005167 0.001054 -0.016441 -0.034792 -0.013925 -0.000298 0.014223 1.717910 1.478162 0.075120 -0.162520 2.152646 0.026871 1.522921 -0.000017 26 H 7.382578 19.831998 11.268158 0.114875 1.495061 0.11506581E+02 0.12440473E+03 2.214004 2.025167 -1.443770 2.203004 0.992828 3.904975 11.684680 0.423847 1.336617 -0.697337 0.028364 -0.021702 -0.032906 0.048562 -0.011343 -0.007176 0.007029 0.006052 0.006005 -0.012876 -0.004396 0.017272 2.309452 2.164172 -0.249321 -0.622266 2.414326 0.384768 2.349857 -0.000003 27 H 5.516189 7.716204 3.481341 0.109186 1.550776 0.12068922E+02 0.13159433E+03 2.232886 2.046234 -1.529813 2.154448 0.992192 3.960550 11.767536 0.431781 1.300989 -0.704496 -0.026101 -0.025687 -0.032771 0.049143 0.008821 0.012277 0.008516 0.014203 -0.013790 -0.013747 -0.008147 0.021894 2.326395 1.966766 0.220270 0.520605 2.554731 0.431540 2.457689 0.000053 28 H 6.107254 11.394588 4.935874 0.137049 1.102596 0.81420063E+01 0.79524335E+02 1.705213 1.625185 -1.133451 2.361330 0.997113 3.287166 8.898242 0.515504 1.216481 -0.724830 -0.011403 0.040426 -0.000397 0.042006 -0.006513 -0.005024 -0.002739 -0.018694 -0.016887 -0.012925 -0.001348 0.014273 1.723742 1.486126 -0.117129 0.170058 2.143510 0.016512 1.541589 0.000146 29 H 7.677472 8.147994 6.730195 0.119422 1.453244 0.11133027E+02 0.11916015E+03 2.160743 1.984243 -1.406185 2.224694 0.993255 3.805038 11.261397 0.431500 1.326196 -0.699974 0.028526 -0.018442 0.037687 0.050736 -0.008088 0.010908 -0.005566 0.014644 0.012783 -0.013083 -0.005879 0.018961 2.244983 2.050352 -0.176451 0.626273 2.215857 -0.307946 2.468740 0.000014 30 H 7.953218 3.386634 6.795768 0.093885 1.449952 0.11383363E+02 0.12370959E+03 2.208237 2.040611 -1.583593 2.116580 0.991075 4.277344 13.165467 0.410858 1.371769 -0.687405 0.016610 0.021042 0.040900 0.048902 0.006254 0.014606 0.003003 -0.011347 0.041400 -0.020172 -0.001373 0.021545 2.292670 2.264365 0.208406 0.660438 2.270982 0.282020 2.342662 0.002319 31 H 6.418745 -0.014004 5.371041 0.141578 1.123768 0.83235121E+01 0.81459821E+02 1.704805 1.626439 -1.116321 2.371107 0.997321 3.250810 8.708133 0.525133 1.191791 -0.731119 -0.005411 -0.042177 0.001262 0.042541 0.001373 -0.005167 -0.001054 -0.016441 -0.034791 -0.013925 -0.000298 0.014223 1.717913 1.478165 0.075120 0.162521 2.152652 -0.026871 1.522924 -0.000017 32 H 5.383422 3.508002 3.816658 0.114874 1.495063 0.11506595E+02 0.12440492E+03 2.214007 2.025169 -1.443771 2.203004 0.992828 3.904976 11.684685 0.423846 1.336617 -0.697337 -0.028364 0.021702 -0.032906 0.048562 -0.011343 0.007176 -0.007029 0.006053 0.006005 -0.012876 -0.004396 0.017272 2.309454 2.164174 -0.249322 0.622267 2.414329 -0.384768 2.349859 -0.000003 33 Pt 0.340342 5.972473 12.678429 0.297302 296.951722 0.60502421E+04 0.24844641E+06 31.078149 22.507767 1.434116 2.010976 0.998831 117.416657 321.206606 0.475032 0.313995 -1.262847 -0.028749 0.000623 -0.006315 0.029441 0.004052 -0.121500 -0.007177 -0.709799 0.921180 -0.526159 0.200905 0.325255 41.642427 16.769771 2.064783 -1.481493 79.464910 2.620926 28.692599 0.349464 34 Pt 12.425658 17.367527 5.226929 0.297301 296.952428 0.60502562E+04 0.24844716E+06 31.078219 22.507809 1.434115 2.010976 0.998831 117.416655 321.206856 0.475031 0.313996 -1.262846 0.028750 -0.000623 -0.006315 0.029442 0.004051 0.121500 0.007178 -0.709791 0.921185 -0.526156 0.200900 0.325256 41.642533 16.769813 2.064832 1.481488 79.465133 -2.620983 28.692653 0.349466 35 Pt 6.042658 17.642473 12.678429 0.297300 296.951191 0.60502312E+04 0.24844585E+06 31.078112 22.507747 1.434117 2.010976 0.998831 117.416569 321.206297 0.475032 0.313995 -1.262847 0.028749 0.000623 -0.006315 0.029441 -0.004052 0.121499 -0.007178 -0.709785 0.921181 -0.526152 0.200898 0.325255 41.642356 16.769742 -2.064752 1.481495 79.464717 2.620927 28.692608 0.349459 36 Pt 6.723342 5.697527 5.226929 0.297302 296.951264 0.60502311E+04 0.24844583E+06 31.078110 22.507740 1.434118 2.010977 0.998831 117.416613 321.206350 0.475032 0.313995 -1.262847 -0.028749 -0.000623 -0.006315 0.029441 -0.004052 -0.121500 0.007178 -0.709796 0.921180 -0.526157 0.200903 0.325254 41.642378 16.769745 -2.064747 -1.481495 79.464811 -2.620898 28.692576 0.349462 37 C 12.294935 3.393636 11.564728 0.051891 30.554737 0.35450970E+03 0.80012871E+04 8.771558 6.443244 -0.117629 1.968489 0.999401 27.418540 79.850578 0.617962 0.439149 -1.039490 0.025616 0.008879 0.038409 0.047013 -0.017221 -0.043082 -0.011062 0.133369 0.022627 -0.076388 -0.010674 0.087062 10.582805 7.375476 1.959867 4.220022 13.708374 2.032365 10.664565 -0.000407 38 C 12.113657 2.030580 11.442523 -0.038353 39.331354 0.41258639E+03 0.94515991E+04 9.905057 6.642310 0.227563 2.087483 0.999303 26.286875 71.531077 0.666747 0.401009 -1.088173 0.009325 -0.005403 0.031001 0.032821 0.003341 -0.022146 -0.015390 0.019590 -0.044839 -0.031607 -0.000092 0.031699 13.361006 10.134532 2.077440 7.773286 12.973507 2.180904 16.974980 0.000802 39 C 12.643446 1.190340 12.415689 -0.065564 32.706287 0.39736966E+03 0.91396616E+04 8.967296 6.700875 -0.034124 1.973964 0.999423 28.256235 80.495198 0.628451 0.423740 -1.058977 -0.005168 0.011292 0.004833 0.013326 -0.002089 -0.060222 0.006785 0.050566 -0.041476 -0.055805 -0.018185 0.073990 10.914187 9.274804 -0.270466 6.407622 9.711807 -1.331332 13.755951 -0.000189 40 C 0.639577 1.755168 13.432074 -0.046668 39.572001 0.42200663E+03 0.97216633E+04 9.948857 6.716924 0.206574 2.076210 0.999315 26.559143 72.463509 0.663181 0.400915 -1.088287 -0.020845 0.011631 -0.023648 0.033601 0.012119 -0.014256 0.012721 0.009288 -0.005508 -0.026388 0.009484 0.016904 13.372229 10.393658 -2.774318 7.147895 15.168247 -4.075618 14.554783 0.000576 41 C 0.799152 3.136896 13.497647 0.058248 30.484369 0.35599542E+03 0.80350057E+04 8.751843 6.455976 -0.103535 1.975866 0.999328 27.225260 79.024257 0.618093 0.439047 -1.040615 -0.024123 0.017850 -0.030317 0.042658 -0.005983 -0.038752 0.007569 0.132723 0.038908 -0.073566 -0.008668 0.082234 10.486036 7.007760 -1.302275 3.697668 14.527527 -2.104624 9.922820 -0.000297 42 C 11.412804 1.517100 10.211536 0.630168 23.738707 0.24230590E+03 0.49514698E+04 7.599816 5.491912 0.069499 2.094548 0.999600 21.365352 58.389469 0.642128 0.466782 -1.028112 -0.030545 -0.011464 -0.053627 0.062772 -0.071311 -0.041622 0.011629 0.071182 -0.149694 -0.069538 -0.045607 0.115145 9.577530 7.786960 3.230787 4.286277 8.578015 1.652149 12.367615 0.001499 43 C 1.345536 0.858912 14.426104 0.621973 23.364503 0.24444444E+03 0.50099404E+04 7.527282 5.511567 0.036806 2.077160 0.999491 21.654429 59.413408 0.641287 0.466016 -1.027757 0.019678 -0.043067 0.038853 0.061250 0.011053 -0.082684 0.010664 0.097127 0.015757 -0.071157 -0.039615 0.110772 9.420721 7.963018 -2.055466 4.727461 10.171434 -2.778605 10.127711 0.002099 44 C 1.027663 8.729160 13.637735 0.009245 34.561386 0.41712457E+03 0.98469487E+04 9.673885 7.099486 -0.293764 1.891836 0.998950 29.489036 89.057854 0.572599 0.453126 -1.027008 -0.062584 -0.017887 -0.012605 0.066299 -0.002927 -0.027945 -0.011271 0.051041 0.189073 -0.058732 -0.014903 0.073635 11.718607 9.243858 2.185473 4.916681 15.370780 2.815716 10.541181 0.002274 45 C 0.948514 10.108554 13.676483 -0.050690 39.860929 0.42293542E+03 0.97936705E+04 10.084342 6.784376 0.144145 2.055727 0.999345 26.903431 74.715089 0.648123 0.408110 -1.078453 -0.038459 -0.004442 -0.011127 0.040282 0.000029 -0.019591 -0.014931 0.000966 0.040743 -0.023162 -0.006939 0.030101 13.555316 12.485039 2.551261 8.306379 13.702491 3.502480 14.478417 0.000525 46 C 0.118724 10.762074 12.795716 -0.054162 32.112790 0.38549582E+03 0.88156678E+04 8.926634 6.640491 -0.070892 1.969680 0.999424 27.969959 79.926502 0.624394 0.428955 -1.053816 -0.004802 -0.010171 0.004428 0.012088 0.005299 -0.072742 -0.008930 0.049822 0.011286 -0.060298 -0.027327 0.087625 10.907856 10.746916 -0.081017 6.951772 9.342408 0.470812 12.634246 -0.000586 47 C 12.181317 10.010526 11.865769 -0.016650 38.621394 0.40705305E+03 0.93142070E+04 9.873609 6.654579 0.197614 2.083283 0.999302 26.128789 71.580919 0.656130 0.407964 -1.081087 0.021218 0.000859 0.016143 0.026674 0.015180 -0.029733 0.010685 0.011545 0.004919 -0.037322 0.003854 0.033468 13.270825 12.042939 -2.570300 8.134489 13.359897 -2.426131 14.409638 0.000331 48 C 12.271956 8.649804 11.868749 0.057751 29.759873 0.34704897E+03 0.78047023E+04 8.657223 6.399332 -0.153696 1.962115 0.999203 27.281970 79.754278 0.615504 0.442496 -1.035745 0.028566 -0.013728 0.027006 0.041639 0.013768 -0.049779 -0.002415 0.120701 0.100679 -0.078790 -0.010649 0.089439 10.339045 8.204138 -1.974960 4.196915 13.675130 -1.483491 9.137866 -0.000576 49 C 1.709367 10.904448 14.676474 0.584179 24.938714 0.25946395E+03 0.54121937E+04 7.947940 5.723710 -0.091422 2.028867 0.999488 22.292342 62.249537 0.620155 0.473489 -1.020925 0.023111 0.004133 0.060863 0.065234 0.027361 -0.071368 -0.067652 0.061300 0.098538 -0.087726 -0.036109 0.123835 10.148370 10.425712 1.775278 5.715726 9.319797 3.590611 10.699600 0.001018 50 C 11.283867 10.689720 10.838952 0.560859 25.334214 0.26980790E+03 0.56608997E+04 7.954886 5.775750 -0.028293 2.041267 0.999383 22.536485 62.308668 0.629625 0.463653 -1.030345 -0.027727 0.008007 -0.035013 0.045374 -0.015440 -0.079800 0.031343 0.070839 0.063803 -0.066440 -0.043409 0.109849 10.222483 10.004268 -2.275800 6.075706 9.441485 -3.336694 11.221698 0.000074 51 C 0.471065 19.946364 4.113228 0.051891 30.554740 0.35450971E+03 0.80012873E+04 8.771559 6.443245 -0.117629 1.968489 0.999401 27.418539 79.850571 0.617962 0.439150 -1.039490 -0.025616 -0.008879 0.038409 0.047013 -0.017221 0.043082 0.011062 0.133369 0.022627 -0.076388 -0.010674 0.087062 10.582808 7.375478 1.959870 -4.220022 13.708380 -2.032368 10.664565 -0.000409 52 C 0.652343 21.309420 3.991023 -0.038353 39.331363 0.41258651E+03 0.94516025E+04 9.905058 6.642311 0.227563 2.087483 0.999303 26.286879 71.531092 0.666747 0.401009 -1.088173 -0.009325 0.005403 0.031001 0.032821 0.003341 0.022146 0.015390 0.019590 -0.044839 -0.031607 -0.000092 0.031699 13.361009 10.134535 2.077442 -7.773287 12.973512 -2.180906 16.974981 0.000801 53 C 0.122554 22.149660 4.964189 -0.065564 32.706279 0.39736956E+03 0.91396585E+04 8.967293 6.700873 -0.034124 1.973964 0.999423 28.256234 80.495188 0.628451 0.423740 -1.058977 0.005168 -0.011292 0.004833 0.013326 -0.002089 0.060222 -0.006785 0.050566 -0.041476 -0.055805 -0.018185 0.073990 10.914183 9.274800 -0.270465 -6.407618 9.711806 1.331332 13.755943 -0.000190 54 C 12.126423 21.584832 5.980574 -0.046668 39.572008 0.42200670E+03 0.97216652E+04 9.948858 6.716924 0.206574 2.076210 0.999315 26.559145 72.463515 0.663181 0.400915 -1.088287 0.020845 -0.011631 -0.023648 0.033601 0.012119 0.014256 -0.012721 0.009289 -0.005508 -0.026388 0.009484 0.016904 13.372230 10.393657 -2.774318 -7.147893 15.168254 4.075617 14.554780 0.000575 55 C 11.966848 20.203104 6.046147 0.058248 30.484367 0.35599537E+03 0.80350045E+04 8.751843 6.455975 -0.103535 1.975866 0.999328 27.225259 79.024256 0.618093 0.439047 -1.040615 0.024123 -0.017850 -0.030317 0.042658 -0.005983 0.038752 -0.007569 0.132723 0.038908 -0.073566 -0.008668 0.082234 10.486035 7.007759 -1.302273 -3.697666 14.527530 2.104622 9.922817 -0.000298 56 C 1.353196 21.822900 2.760036 0.630168 23.738707 0.24230589E+03 0.49514696E+04 7.599816 5.491912 0.069498 2.094548 0.999600 21.365350 58.389466 0.642128 0.466782 -1.028112 0.030545 0.011464 -0.053627 0.062772 -0.071311 0.041622 -0.011629 0.071182 -0.149694 -0.069538 -0.045607 0.115145 9.577531 7.786961 3.230788 -4.286278 8.578017 -1.652150 12.367616 0.001499 57 C 11.420464 22.481088 6.974604 0.621973 23.364495 0.24444435E+03 0.50099381E+04 7.527279 5.511565 0.036808 2.077161 0.999491 21.654427 59.413397 0.641287 0.466016 -1.027757 -0.019678 0.043067 0.038853 0.061250 0.011053 0.082684 -0.010664 0.097127 0.015757 -0.071157 -0.039615 0.110772 9.420717 7.963014 -2.055465 -4.727457 10.171433 2.778604 10.127704 0.002098 58 C 11.738337 14.610840 6.186235 0.009244 34.561683 0.41712839E+03 0.98470688E+04 9.673966 7.099536 -0.293791 1.891826 0.998950 29.489199 89.058702 0.572595 0.453129 -1.027006 0.062585 0.017887 -0.012604 0.066300 -0.002926 0.027944 0.011271 0.051036 0.189081 -0.058731 -0.014906 0.073637 11.718718 9.243953 2.185515 -4.916740 15.370922 -2.815761 10.541279 0.002273 59 C 11.817486 13.231446 6.224983 -0.050690 39.861030 0.42293634E+03 0.97936993E+04 10.084365 6.784387 0.144143 2.055726 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9.958001 -0.000907 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 2.715436 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= 480777 The rms potential error without charges in kcal/mol is= 6.37155 The rms potential error with partial charges in kcal/mol is= 1.64773 The RRMSE value at monopole order= 0.25861 The rms potential error with partial charges and cloud penetration in kcal/mol is= 1.64396 The RRMSE value at monopole order with cloud penetration is= 0.25801 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.82671 The RRMSE value at dipole order= 0.12975 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.81772 The RRMSE value at dipole order with cloud penetration= 0.12834 ****************************************************** 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.