164 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 9.629900 0.000000 0.000000 }, { 0.000000 9.769800 0.000000 }, { 0.000000 0.000000 24.563900 }] Zn 4.816587 8.670795 24.150735 0.941417 Zn 3.550929 8.590585 12.351220 0.948442 Zn -0.001637 1.099005 11.868785 0.941417 Zn 1.264021 1.179215 0.069270 0.948442 Zn 4.813313 3.785895 12.695115 0.941417 Zn 6.078971 3.705685 24.494630 0.948442 Zn 0.001637 5.983905 0.413165 0.941417 Zn 8.365879 6.064115 12.212680 0.948442 P 7.027901 6.462332 23.262013 1.244403 P 4.039262 1.661648 22.991565 1.241804 P 7.416949 3.307468 10.980063 1.244403 P 0.775688 8.108152 10.709615 1.241804 P 2.601999 1.577432 13.583837 1.244403 P 5.590638 6.546548 13.854285 1.241804 P 2.212951 8.192368 1.301887 1.244403 P 8.854212 3.223252 1.572335 1.241805 H 7.221462 8.294560 1.380491 0.104455 H 8.013040 9.074190 3.394731 0.134457 H 4.986362 1.960799 3.470879 0.125786 H 4.260268 1.111803 1.466465 0.092145 H 8.043855 1.100079 5.084727 0.119951 H 6.923898 2.241192 5.020861 0.117041 H 5.368669 0.716126 6.042719 0.093526 H 6.550258 9.415156 6.182734 0.097935 H 6.577222 2.211883 7.467426 0.119131 H 7.725106 1.110826 7.632004 0.124981 H 7.559471 9.364353 9.459558 0.137765 H 6.407735 8.523174 11.274830 0.105297 H 3.145125 0.637968 10.149803 0.096017 H 4.219822 1.513342 8.309967 0.126773 H 7.720291 6.744093 22.156638 -0.153349 H 3.756624 2.181596 21.825025 -0.141698 H 7.223388 1.475240 13.662441 0.104455 H 6.431810 0.695610 15.676681 0.134457 H 9.458488 7.809001 15.752829 0.125786 H 0.554682 8.657997 13.748415 0.092145 H 6.400995 8.669721 17.366677 0.119952 H 7.520952 7.528608 17.302811 0.117041 H 9.076181 9.053674 18.324669 0.093526 H 7.894592 0.354644 18.464684 0.097935 H 7.867628 7.557917 19.749376 0.119131 H 6.719744 8.658974 19.913954 0.124981 H 6.885378 0.405447 21.741508 0.137765 H 8.037115 1.246626 23.556780 0.105297 H 1.669825 9.131832 22.431753 0.096017 H 0.595128 8.256458 20.591917 0.126773 H 6.724559 3.025707 9.874688 -0.153349 H 1.058326 7.588204 9.543075 -0.141698 H 2.408438 3.409660 10.901459 0.104455 H 1.616860 4.189290 8.887219 0.134457 H 4.643538 6.845699 8.811071 0.125786 H 5.369632 5.996703 10.815485 0.092145 H 1.586045 5.984979 7.197223 0.119951 H 2.706002 7.126092 7.261089 0.117041 H 4.261231 5.601026 6.239231 0.093527 H 3.079642 4.530256 6.099216 0.097936 H 3.052678 7.096783 4.814524 0.119131 H 1.904794 5.995726 4.649946 0.124981 H 2.070428 4.479453 2.822392 0.137765 H 3.222165 3.638274 1.007120 0.105297 H 6.484775 5.522868 2.132147 0.096017 H 5.410078 6.398242 3.971983 0.126773 H 1.909609 1.859193 14.689212 -0.153349 H 5.873276 7.066496 15.020825 -0.141699 H 2.406512 6.360140 23.183409 0.104455 H 3.198090 5.580510 21.169169 0.134457 H 0.171412 2.924101 21.093021 0.125786 H 9.075218 3.773097 23.097435 0.092145 H 3.228905 3.784821 19.479173 0.119951 H 2.108948 2.643708 19.543039 0.117041 H 0.553719 4.168774 18.521181 0.093527 H 1.735308 5.239544 18.381166 0.097936 H 1.762272 2.673017 17.096474 0.119131 H 2.910156 3.774074 16.931896 0.124981 H 2.744521 5.290347 15.104342 0.137765 H 1.592785 6.131526 13.289070 0.105297 H 7.960075 4.246932 14.414097 0.096017 H 9.034772 3.371558 16.253933 0.126773 H 2.905341 7.910607 2.407262 -0.153349 H 8.571574 2.703304 2.738875 -0.141699 C 6.757301 8.998963 1.815027 0.113963 C 7.236870 9.467913 3.014236 -0.200314 C 6.605148 0.730781 3.673286 0.186359 C 5.464968 1.250534 3.060416 -0.208245 C 5.035475 0.737620 1.867102 0.107817 C 7.072199 1.262258 4.994087 -0.247029 C 6.345141 0.613543 6.167013 -0.151051 C 6.752486 1.237834 7.501078 -0.244368 C 6.023502 0.653600 8.678672 0.186706 C 6.645594 9.592967 9.581395 -0.187638 C 5.954167 9.089822 10.662698 0.113291 C 4.058040 0.417170 10.004876 0.096990 C 4.693613 0.947671 8.907361 -0.214909 C 7.687549 0.770837 14.096977 0.113963 C 7.207980 0.301887 15.296186 -0.200314 C 7.839702 9.039019 15.955236 0.186359 C 8.979882 8.519266 15.342366 -0.208245 C 9.409375 9.032180 14.149052 0.107817 C 7.372651 8.507542 17.276037 -0.247029 C 8.099709 9.156257 18.448963 -0.151051 C 7.692364 8.531966 19.783028 -0.244368 C 8.421348 9.116200 20.960622 0.186706 C 7.799256 0.176833 21.863345 -0.187638 C 8.490683 0.679978 22.944648 0.113291 C 0.756910 9.352630 22.286826 0.096991 C 0.121337 8.822129 21.189311 -0.214909 C 2.872599 4.114063 10.466923 0.113963 C 2.393030 4.583013 9.267714 -0.200314 C 3.024752 5.615681 8.608664 0.186359 C 4.164932 6.135434 9.221534 -0.208245 C 4.594425 5.622520 10.414848 0.107817 C 2.557701 6.147158 7.287863 -0.247029 C 3.284759 5.498443 6.114937 -0.151052 C 2.877414 6.122734 4.780872 -0.244368 C 3.606398 5.538500 3.603278 0.186706 C 2.984306 4.708067 2.700555 -0.187638 C 3.675733 4.204922 1.619252 0.113291 C 5.571860 5.302070 2.277074 0.096991 C 4.936287 5.832571 3.374589 -0.214909 C 1.942351 5.655737 22.748873 0.113963 C 2.421920 5.186787 21.549664 -0.200314 C 1.790198 4.154119 20.890614 0.186359 C 0.650018 3.634366 21.503484 -0.208245 C 0.220525 4.147280 22.696798 0.107817 C 2.257249 3.622642 19.569813 -0.247029 C 1.530191 4.271357 18.396887 -0.151051 C 1.937536 3.647066 17.062822 -0.244368 C 1.208552 4.231300 15.885228 0.186706 C 1.830644 5.061733 14.982505 -0.187638 C 1.139217 5.564878 13.901202 0.113291 C 8.872990 4.467730 14.559024 0.096991 C 9.508563 3.937229 15.656539 -0.214909 N 5.656892 9.502694 1.237038 -0.251991 N 4.658464 9.378324 10.876404 -0.249980 N 8.787958 0.267106 13.518988 -0.251991 N 0.156486 0.391476 23.158354 -0.249980 N 3.973008 4.617794 11.044912 -0.251991 N 4.971436 4.493424 1.405546 -0.249980 N 0.841942 5.152006 23.326862 -0.251991 N 9.473414 5.276376 13.687496 -0.249980 O 5.822719 7.347280 23.234010 -0.733635 O 4.263638 0.173023 22.763120 -0.759339 O 7.946882 6.765098 24.419956 -0.762714 O 6.660617 4.987581 23.167197 -0.763808 O 2.871347 1.961580 23.893060 -0.763926 O 5.309445 2.319644 23.460981 -0.742457 O 8.622131 2.422520 10.952060 -0.733635 O 0.551312 9.596777 10.481170 -0.759339 O 6.497968 3.004702 12.138006 -0.762714 O 7.784233 4.782219 10.885247 -0.763808 O 1.943603 7.808220 11.611110 -0.763926 O 9.135405 7.450156 11.179031 -0.742457 O 3.807181 2.462380 13.611840 -0.733635 O 5.366262 5.057923 14.082730 -0.759339 O 1.683018 1.880198 12.425894 -0.762714 O 2.969283 0.102681 13.678653 -0.763808 O 6.758553 6.846480 12.952790 -0.763926 O 4.320455 7.204544 13.384869 -0.742457 O 1.007769 7.307420 1.329890 -0.733635 O 9.078588 4.711877 1.800780 -0.759339 O 3.131932 7.889602 0.143944 -0.762714 O 1.845667 9.667119 1.396703 -0.763808 O 7.686297 2.923320 0.670840 -0.763926 O 0.494495 2.565256 1.102919 -0.742457 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 4.816587 8.670795 24.150735 0.941417 83.708627 0.17332363E+04 0.54236265E+05 15.767250 13.748200 0.256922 1.955886 0.998038 45.146867 123.165049 0.478640 0.408945 -1.134918 -0.059440 -0.066161 -0.119757 0.149172 -0.001935 -0.004710 0.000068 -0.005946 -0.036231 -0.013432 0.003743 0.009690 17.632632 20.242574 -1.831786 -0.986370 18.986980 0.469945 13.668342 -0.000008 2 Zn 3.550929 8.590585 12.351220 0.948442 85.018699 0.17124196E+04 0.53464611E+05 15.919616 13.661037 0.227243 1.945982 0.998490 45.160878 123.376426 0.480022 0.408685 -1.134221 -0.078217 -0.064589 0.103030 0.144585 0.001285 0.023899 -0.003821 -0.015756 -0.030821 -0.031019 0.012865 0.018153 17.981329 19.893027 -1.646525 -1.113430 19.943899 -0.364855 14.107061 -0.000007 3 Zn -0.001637 1.099005 11.868785 0.941417 83.708629 0.17332364E+04 0.54236268E+05 15.767251 13.748200 0.256922 1.955886 0.998038 45.146868 123.165051 0.478640 0.408945 -1.134918 0.059440 0.066161 -0.119757 0.149172 -0.001935 0.004710 -0.000068 -0.005945 -0.036231 -0.013432 0.003743 0.009690 17.632632 20.242574 -1.831786 0.986370 18.986979 -0.469945 13.668342 -0.000008 4 Zn 1.264021 1.179215 0.069270 0.948442 85.018699 0.17124196E+04 0.53464610E+05 15.919616 13.661037 0.227243 1.945982 0.998490 45.160878 123.376425 0.480022 0.408685 -1.134221 0.078217 0.064589 0.103030 0.144585 0.001285 -0.023898 0.003821 -0.015756 -0.030821 -0.031019 0.012865 0.018153 17.981329 19.893027 -1.646525 1.113430 19.943898 0.364856 14.107061 -0.000007 5 Zn 4.813313 3.785895 12.695115 0.941417 83.708634 0.17332364E+04 0.54236272E+05 15.767251 13.748201 0.256922 1.955886 0.998038 45.146869 123.165056 0.478640 0.408945 -1.134918 0.059440 -0.066161 0.119757 0.149172 0.001935 -0.004710 -0.000068 -0.005946 -0.036231 -0.013432 0.003743 0.009690 17.632633 20.242575 1.831786 -0.986370 18.986981 -0.469945 13.668343 -0.000008 6 Zn 6.078971 3.705685 24.494630 0.948442 85.018697 0.17124196E+04 0.53464608E+05 15.919616 13.661037 0.227243 1.945982 0.998490 45.160877 123.376423 0.480022 0.408685 -1.134221 0.078217 -0.064589 -0.103030 0.144585 -0.001285 0.023899 0.003821 -0.015757 -0.030821 -0.031019 0.012865 0.018153 17.981329 19.893027 1.646525 -1.113430 19.943900 0.364855 14.107060 -0.000007 7 Zn 0.001637 5.983905 0.413165 0.941417 83.708632 0.17332364E+04 0.54236270E+05 15.767251 13.748200 0.256922 1.955886 0.998038 45.146869 123.165054 0.478640 0.408945 -1.134918 -0.059440 0.066160 0.119758 0.149172 0.001935 0.004710 0.000068 -0.005945 -0.036231 -0.013432 0.003743 0.009690 17.632632 20.242574 1.831786 0.986370 18.986980 0.469945 13.668342 -0.000008 8 Zn 8.365879 6.064115 12.212680 0.948442 85.018697 0.17124196E+04 0.53464610E+05 15.919615 13.661037 0.227243 1.945982 0.998490 45.160878 123.376423 0.480022 0.408685 -1.134221 -0.078216 0.064589 -0.103030 0.144585 -0.001285 -0.023899 -0.003821 -0.015756 -0.030821 -0.031019 0.012865 0.018153 17.981328 19.893026 1.646525 1.113430 19.943899 -0.364855 14.107060 -0.000007 9 P 7.027901 6.462332 23.262013 1.244403 70.992570 0.12803998E+04 0.38858410E+05 13.343248 10.915688 0.572694 1.937604 0.999905 51.114441 159.122864 0.578334 0.348970 -1.128751 -0.061068 -0.010904 0.050102 0.079739 0.013637 0.014879 0.019405 0.001011 0.099841 -0.030599 -0.014911 0.045509 14.997366 16.211384 -1.820239 -0.289675 18.212071 -1.213706 10.568644 -0.000001 10 P 4.039262 1.661648 22.991565 1.241804 71.301610 0.12563447E+04 0.37929357E+05 13.335526 10.779386 0.663978 1.964320 0.999722 50.849291 157.630372 0.584964 0.346825 -1.131048 0.025082 -0.019780 0.054932 0.063544 -0.005127 -0.015925 0.010728 -0.008797 0.017642 -0.018155 -0.004817 0.022972 15.040525 18.442556 0.682475 0.924216 15.694126 -0.157976 10.984892 -0.000000 11 P 7.416949 3.307468 10.980063 1.244403 70.992573 0.12803999E+04 0.38858413E+05 13.343248 10.915689 0.572694 1.937604 0.999905 51.114442 159.122868 0.578334 0.348970 -1.128751 0.061068 0.010904 0.050102 0.079739 0.013637 -0.014879 -0.019405 0.001011 0.099840 -0.030599 -0.014911 0.045509 14.997367 16.211384 -1.820240 0.289675 18.212071 1.213706 10.568644 -0.000001 12 P 0.775688 8.108152 10.709615 1.241804 71.301601 0.12563445E+04 0.37929351E+05 13.335525 10.779385 0.663978 1.964320 0.999722 50.849286 157.630350 0.584964 0.346825 -1.131048 -0.025082 0.019780 0.054931 0.063544 -0.005127 0.015925 -0.010728 -0.008797 0.017642 -0.018155 -0.004817 0.022972 15.040523 18.442554 0.682476 -0.924216 15.694124 0.157977 10.984892 -0.000000 13 P 2.601999 1.577432 13.583837 1.244403 70.992569 0.12803997E+04 0.38858409E+05 13.343248 10.915688 0.572695 1.937604 0.999905 51.114441 159.122862 0.578334 0.348970 -1.128751 0.061068 -0.010904 -0.050102 0.079739 -0.013637 0.014879 -0.019405 0.001011 0.099841 -0.030599 -0.014911 0.045509 14.997366 16.211383 1.820239 -0.289675 18.212070 1.213706 10.568644 -0.000001 14 P 5.590638 6.546548 13.854285 1.241804 71.301580 0.12563439E+04 0.37929329E+05 13.335522 10.779381 0.663979 1.964321 0.999722 50.849278 157.630317 0.584964 0.346825 -1.131048 -0.025082 -0.019780 -0.054931 0.063544 0.005127 -0.015925 -0.010728 -0.008797 0.017642 -0.018155 -0.004817 0.022972 15.040520 18.442547 -0.682474 0.924217 15.694120 0.157979 10.984893 -0.000000 15 P 2.212951 8.192368 1.301887 1.244403 70.992569 0.12803998E+04 0.38858410E+05 13.343248 10.915688 0.572695 1.937604 0.999905 51.114439 159.122852 0.578334 0.348970 -1.128751 -0.061068 0.010904 -0.050102 0.079739 -0.013637 -0.014879 0.019405 0.001011 0.099840 -0.030599 -0.014911 0.045509 14.997365 16.211383 1.820240 0.289675 18.212070 -1.213706 10.568643 -0.000001 16 P 8.854212 3.223252 1.572335 1.241805 71.301579 0.12563439E+04 0.37929329E+05 13.335521 10.779381 0.663979 1.964321 0.999722 50.849278 157.630315 0.584964 0.346825 -1.131048 0.025082 0.019780 -0.054931 0.063544 0.005127 0.015925 0.010728 -0.008797 0.017642 -0.018155 -0.004818 0.022972 15.040519 18.442546 -0.682474 -0.924217 15.694119 -0.157980 10.984893 -0.000000 17 H 7.221462 8.294560 1.380491 0.104455 1.015594 0.70060811E+01 0.67347958E+02 1.739505 1.596216 -1.041285 2.376366 0.996931 3.709243 10.690445 0.467216 1.363764 -0.689339 0.030670 -0.032836 -0.017830 0.048340 -0.010923 0.007805 0.000310 0.006344 -0.010822 -0.012730 -0.002501 0.015232 1.817061 1.652266 -0.411744 -0.287410 2.095179 0.476353 1.703737 0.000000 18 H 8.013040 9.074190 3.394731 0.134457 1.046193 0.76850057E+01 0.73640845E+02 1.621755 1.561902 -0.816415 2.500713 0.999657 3.147334 8.311374 0.536954 1.190405 -0.732169 0.031790 -0.013858 0.011068 0.036403 -0.011416 0.008057 0.006432 0.004520 0.007069 -0.017882 0.006475 0.011406 1.626578 1.869610 -0.287140 0.220302 1.494645 -0.059582 1.515479 0.000002 19 H 4.986362 1.960799 3.470879 0.125786 1.118640 0.85444820E+01 0.85339372E+02 1.788866 1.719512 -0.992145 2.412457 0.997668 3.509336 9.933725 0.472592 1.297645 -0.705939 -0.016465 0.024652 0.014796 0.033132 -0.007553 0.004281 0.010471 0.005222 0.009307 -0.015994 0.005314 0.010680 1.799892 1.635640 -0.388165 -0.099875 2.053509 0.268123 1.710526 0.000003 20 H 4.260268 1.111803 1.466465 0.092145 1.107815 0.80645484E+01 0.80676435E+02 1.867249 1.731773 -1.416096 2.196534 0.992321 4.034853 12.046594 0.439042 1.394546 -0.682289 -0.041304 0.021849 -0.015248 0.049152 -0.015782 0.003584 0.007342 0.008041 -0.005234 -0.019112 0.001790 0.017322 1.942475 2.277933 -0.336847 0.509372 1.769566 -0.188785 1.779925 -0.000000 21 H 8.043855 1.100079 5.084727 0.119951 1.173818 0.92660663E+01 0.92391234E+02 1.711092 1.677218 -0.732346 2.520567 0.999322 3.295278 8.675273 0.539580 1.138453 -0.745604 0.025484 -0.010670 0.004351 0.027968 -0.003802 -0.000091 0.000232 0.012004 -0.005422 -0.006211 -0.001801 0.008011 1.710764 2.094915 -0.060712 0.026990 1.402108 -0.005132 1.635268 0.000004 22 H 6.923898 2.241192 5.020861 0.117041 1.213704 0.97962369E+01 0.99922061E+02 1.808556 1.771601 -0.798074 2.487672 0.998715 3.467635 9.502866 0.499804 1.201445 -0.729180 -0.008952 0.024617 0.002892 0.026353 -0.001952 0.001010 -0.001083 -0.009210 -0.006931 -0.004193 -0.002149 0.006342 1.810774 1.460375 -0.061900 -0.015462 2.229376 -0.026457 1.742571 0.000004 23 H 5.368669 0.716126 6.042719 0.093526 1.260513 0.10672242E+02 0.11094860E+03 1.828934 1.829100 -0.909707 2.424826 0.997658 3.614419 9.922266 0.501175 1.175576 -0.734909 -0.026326 0.012113 -0.003470 0.029186 -0.004344 0.001395 -0.000853 0.010943 -0.005089 -0.006166 -0.001930 0.008096 1.799693 2.101397 -0.046694 0.057348 1.472282 -0.012274 1.825399 0.000003 24 H 6.550258 9.415156 6.182734 0.097935 1.197785 0.97813189E+01 0.98945958E+02 1.735345 1.725535 -0.729644 2.510379 0.999414 3.413993 9.079450 0.530425 1.141514 -0.744435 0.016112 -0.025700 0.002437 0.030431 -0.006075 0.000033 -0.001934 -0.006316 -0.003897 -0.006392 -0.001413 0.007805 1.715947 1.391418 -0.104276 -0.022891 2.114283 -0.005364 1.642140 0.000003 25 H 6.577222 2.211883 7.467426 0.119131 1.181774 0.94894326E+01 0.96075830E+02 1.779029 1.744895 -0.786640 2.490981 0.999027 3.448189 9.430576 0.502808 1.203178 -0.728538 -0.007638 0.024198 -0.003671 0.025639 -0.003081 0.000356 -0.000014 -0.008861 -0.012370 -0.004248 -0.003211 0.007459 1.782267 1.432741 -0.088824 -0.028291 2.189876 0.032190 1.724184 0.000004 26 H 7.725106 1.110826 7.632004 0.124981 1.113261 0.87376386E+01 0.86449207E+02 1.696375 1.664957 -0.662459 2.557987 0.999742 3.301219 8.855298 0.520350 1.189716 -0.732351 0.028038 -0.009343 0.004287 0.029863 -0.003215 0.002577 -0.000151 0.010139 -0.001423 -0.005834 -0.001248 0.007082 1.698631 2.050717 -0.045023 0.114788 1.385576 -0.028803 1.659602 0.000003 27 H 7.559471 9.364353 9.459558 0.137765 1.088214 0.80929662E+01 0.80045534E+02 1.774849 1.685094 -1.277305 2.286131 0.994932 3.557226 10.146223 0.470658 1.315745 -0.700814 0.036130 -0.007524 -0.003521 0.037073 -0.007310 -0.008288 -0.005456 0.010144 0.004869 -0.014646 0.002997 0.011650 1.805378 2.376478 -0.233557 0.000868 1.503354 -0.067353 1.536303 0.000002 28 H 6.407735 8.523174 11.274830 0.105297 1.000004 0.69975473E+01 0.67571386E+02 1.750106 1.617656 -1.227594 2.292553 0.994564 3.822454 11.217507 0.452305 1.402354 -0.681245 0.028999 -0.026718 0.027878 0.048291 -0.007337 -0.000082 -0.003742 0.009076 -0.005082 -0.009258 -0.000498 0.009756 1.819795 1.702228 -0.284997 0.346728 1.872242 -0.486387 1.884915 -0.000000 29 H 3.145125 0.637968 10.149803 0.096017 1.197304 0.87815830E+01 0.89136975E+02 1.925739 1.776976 -1.305447 2.253440 0.993501 3.895661 11.460590 0.447507 1.348408 -0.692709 -0.046951 0.015936 0.003645 0.049716 -0.012029 0.001425 -0.010956 0.014664 -0.003732 -0.018412 0.000995 0.017418 2.001964 2.740791 -0.210766 -0.367399 1.661643 0.028598 1.603458 0.000001 30 H 4.219822 1.513342 8.309967 0.126773 1.145189 0.86936617E+01 0.86393354E+02 1.758424 1.689893 -0.966059 2.426070 0.998284 3.354723 9.186952 0.500359 1.231819 -0.721913 -0.015848 0.020070 -0.021061 0.033129 -0.003020 -0.002396 -0.013633 0.020034 0.006185 -0.020124 0.009355 0.010769 1.763025 1.644462 -0.273861 0.171227 1.785502 -0.345287 1.859109 0.000004 31 H 7.720291 6.744093 22.156638 -0.153349 2.888792 0.29919793E+02 0.39743465E+03 2.975622 2.873304 -1.240440 2.109548 0.992730 5.973229 17.786324 0.445618 1.034751 -0.768373 0.044170 0.021592 -0.073594 0.088506 0.000681 -0.004361 -0.002167 0.006602 0.011018 -0.005662 -0.001768 0.007430 3.056372 2.873890 0.271309 -0.769979 2.825768 -0.642316 3.469457 0.000002 32 H 3.756624 2.181596 21.825025 -0.141698 2.701230 0.26744462E+02 0.34389214E+03 2.814386 2.696093 -1.091750 2.192691 0.994542 5.498996 15.877130 0.467359 1.019218 -0.774732 -0.016397 0.038925 -0.076328 0.087235 0.000421 0.001690 -0.005556 -0.001782 0.013941 -0.005436 -0.002641 0.008078 2.889463 2.591908 -0.363251 0.535381 2.663210 -0.704763 3.413270 0.000002 33 H 7.223388 1.475240 13.662441 0.104455 1.015594 0.70060820E+01 0.67347966E+02 1.739505 1.596216 -1.041285 2.376366 0.996931 3.709243 10.690444 0.467216 1.363764 -0.689339 -0.030670 0.032836 -0.017830 0.048340 -0.010923 -0.007805 -0.000310 0.006344 -0.010822 -0.012730 -0.002501 0.015232 1.817061 1.652266 -0.411744 0.287410 2.095179 -0.476353 1.703737 0.000000 34 H 6.431810 0.695610 15.676681 0.134457 1.046193 0.76850061E+01 0.73640852E+02 1.621755 1.561902 -0.816415 2.500714 0.999657 3.147334 8.311375 0.536954 1.190405 -0.732169 -0.031790 0.013858 0.011068 0.036403 -0.011416 -0.008057 -0.006432 0.004520 0.007069 -0.017882 0.006475 0.011406 1.626578 1.869611 -0.287140 -0.220302 1.494645 0.059582 1.515479 0.000002 35 H 9.458488 7.809001 15.752829 0.125786 1.118640 0.85444832E+01 0.85339388E+02 1.788867 1.719512 -0.992145 2.412457 0.997668 3.509336 9.933726 0.472592 1.297646 -0.705939 0.016465 -0.024652 0.014796 0.033132 -0.007553 -0.004281 -0.010471 0.005222 0.009307 -0.015994 0.005314 0.010680 1.799892 1.635640 -0.388165 0.099875 2.053510 -0.268123 1.710526 0.000003 36 H 0.554682 8.657997 13.748415 0.092145 1.107815 0.80645503E+01 0.80676455E+02 1.867249 1.731772 -1.416096 2.196534 0.992321 4.034853 12.046592 0.439043 1.394546 -0.682289 0.041304 -0.021849 -0.015248 0.049152 -0.015782 -0.003584 -0.007342 0.008041 -0.005234 -0.019112 0.001790 0.017322 1.942475 2.277933 -0.336847 -0.509372 1.769566 0.188785 1.779925 -0.000000 37 H 6.400995 8.669721 17.366677 0.119952 1.173818 0.92660674E+01 0.92391253E+02 1.711092 1.677219 -0.732346 2.520567 0.999322 3.295278 8.675275 0.539580 1.138453 -0.745604 -0.025484 0.010670 0.004351 0.027968 -0.003802 0.000091 -0.000232 0.012004 -0.005422 -0.006211 -0.001801 0.008011 1.710764 2.094915 -0.060712 -0.026990 1.402108 0.005132 1.635268 0.000003 38 H 7.520952 7.528608 17.302811 0.117041 1.213704 0.97962363E+01 0.99922047E+02 1.808555 1.771601 -0.798075 2.487672 0.998715 3.467635 9.502864 0.499805 1.201445 -0.729181 0.008952 -0.024617 0.002892 0.026353 -0.001952 -0.001010 0.001083 -0.009210 -0.006931 -0.004193 -0.002149 0.006342 1.810773 1.460375 -0.061900 0.015462 2.229375 0.026457 1.742570 0.000004 39 H 9.076181 9.053674 18.324669 0.093526 1.260513 0.10672242E+02 0.11094861E+03 1.828935 1.829101 -0.909707 2.424826 0.997658 3.614419 9.922267 0.501175 1.175576 -0.734909 0.026326 -0.012113 -0.003470 0.029186 -0.004344 -0.001395 0.000853 0.010943 -0.005089 -0.006166 -0.001930 0.008096 1.799693 2.101397 -0.046694 -0.057348 1.472283 0.012274 1.825399 0.000003 40 H 7.894592 0.354644 18.464684 0.097935 1.197785 0.97813238E+01 0.98946027E+02 1.735346 1.725536 -0.729644 2.510379 0.999414 3.413993 9.079453 0.530425 1.141515 -0.744435 -0.016112 0.025700 0.002437 0.030431 -0.006075 -0.000033 0.001934 -0.006316 -0.003897 -0.006392 -0.001413 0.007805 1.715948 1.391418 -0.104276 0.022891 2.114285 0.005364 1.642141 0.000002 41 H 7.867628 7.557917 19.749376 0.119131 1.181773 0.94894283E+01 0.96075776E+02 1.779029 1.744895 -0.786640 2.490981 0.999027 3.448188 9.430573 0.502808 1.203178 -0.728538 0.007638 -0.024198 -0.003671 0.025639 -0.003081 -0.000356 0.000014 -0.008861 -0.012370 -0.004248 -0.003211 0.007459 1.782267 1.432741 -0.088823 0.028291 2.189876 -0.032190 1.724184 0.000004 42 H 6.719744 8.658974 19.913954 0.124981 1.113261 0.87376386E+01 0.86449207E+02 1.696375 1.664957 -0.662459 2.557987 0.999742 3.301219 8.855298 0.520350 1.189716 -0.732351 -0.028038 0.009343 0.004287 0.029863 -0.003215 -0.002577 0.000151 0.010139 -0.001423 -0.005834 -0.001248 0.007082 1.698631 2.050717 -0.045023 -0.114788 1.385576 0.028803 1.659602 0.000003 43 H 6.885378 0.405447 21.741508 0.137765 1.088215 0.80929775E+01 0.80045667E+02 1.774849 1.685094 -1.277305 2.286131 0.994932 3.557227 10.146225 0.470658 1.315744 -0.700814 -0.036130 0.007524 -0.003521 0.037073 -0.007310 0.008288 0.005456 0.010144 0.004870 -0.014646 0.002997 0.011650 1.805379 2.376479 -0.233557 -0.000868 1.503355 0.067353 1.536303 0.000002 44 H 8.037115 1.246626 23.556780 0.105297 1.000004 0.69975452E+01 0.67571363E+02 1.750106 1.617656 -1.227594 2.292553 0.994564 3.822454 11.217508 0.452305 1.402355 -0.681245 -0.028999 0.026718 0.027878 0.048291 -0.007337 0.000082 0.003742 0.009076 -0.005082 -0.009258 -0.000498 0.009756 1.819795 1.702228 -0.284997 -0.346728 1.872241 0.486387 1.884915 -0.000000 45 H 1.669825 9.131832 22.431753 0.096017 1.197304 0.87815837E+01 0.89136982E+02 1.925739 1.776976 -1.305447 2.253440 0.993501 3.895661 11.460589 0.447507 1.348408 -0.692709 0.046951 -0.015936 0.003645 0.049716 -0.012029 -0.001425 0.010956 0.014664 -0.003732 -0.018412 0.000995 0.017418 2.001964 2.740791 -0.210766 0.367399 1.661643 -0.028598 1.603458 0.000001 46 H 0.595128 8.256458 20.591917 0.126773 1.145189 0.86936594E+01 0.86393330E+02 1.758425 1.689893 -0.966058 2.426071 0.998284 3.354722 9.186951 0.500359 1.231820 -0.721912 0.015848 -0.020070 -0.021061 0.033129 -0.003020 0.002396 0.013633 0.020034 0.006185 -0.020124 0.009355 0.010769 1.763025 1.644463 -0.273861 -0.171227 1.785503 0.345287 1.859110 0.000004 47 H 6.724559 3.025707 9.874688 -0.153349 2.888792 0.29919782E+02 0.39743445E+03 2.975621 2.873303 -1.240440 2.109548 0.992730 5.973228 17.786319 0.445618 1.034751 -0.768373 -0.044170 -0.021592 -0.073594 0.088506 0.000681 0.004361 0.002167 0.006602 0.011018 -0.005662 -0.001768 0.007430 3.056371 2.873889 0.271308 0.769979 2.825767 0.642315 3.469456 0.000002 48 H 1.058326 7.588204 9.543075 -0.141698 2.701231 0.26744472E+02 0.34389228E+03 2.814386 2.696093 -1.091750 2.192691 0.994542 5.498997 15.877132 0.467359 1.019218 -0.774732 0.016397 -0.038925 -0.076328 0.087235 0.000421 -0.001690 0.005556 -0.001782 0.013941 -0.005436 -0.002641 0.008078 2.889463 2.591908 -0.363251 -0.535381 2.663210 0.704764 3.413271 0.000003 49 H 2.408438 3.409660 10.901459 0.104455 1.015594 0.70060861E+01 0.67348013E+02 1.739505 1.596216 -1.041285 2.376366 0.996931 3.709244 10.690446 0.467216 1.363763 -0.689339 -0.030670 -0.032836 0.017830 0.048340 0.010923 0.007805 -0.000310 0.006344 -0.010822 -0.012730 -0.002501 0.015232 1.817061 1.652266 0.411744 -0.287410 2.095179 -0.476353 1.703737 0.000000 50 H 1.616860 4.189290 8.887219 0.134457 1.046193 0.76850061E+01 0.73640852E+02 1.621755 1.561902 -0.816415 2.500714 0.999657 3.147334 8.311375 0.536954 1.190405 -0.732169 -0.031790 -0.013858 -0.011068 0.036403 0.011416 0.008057 -0.006432 0.004520 0.007069 -0.017882 0.006475 0.011406 1.626578 1.869611 0.287140 0.220302 1.494645 0.059582 1.515479 0.000002 51 H 4.643538 6.845699 8.811071 0.125786 1.118640 0.85444780E+01 0.85339320E+02 1.788866 1.719512 -0.992145 2.412457 0.997668 3.509335 9.933721 0.472592 1.297645 -0.705939 0.016465 0.024652 -0.014796 0.033132 0.007553 0.004281 -0.010471 0.005222 0.009307 -0.015994 0.005314 0.010680 1.799891 1.635639 0.388165 -0.099875 2.053509 -0.268122 1.710525 0.000003 52 H 5.369632 5.996703 10.815485 0.092145 1.107815 0.80645503E+01 0.80676455E+02 1.867249 1.731772 -1.416096 2.196534 0.992321 4.034853 12.046592 0.439043 1.394546 -0.682289 0.041304 0.021849 0.015248 0.049152 0.015782 0.003584 -0.007342 0.008041 -0.005234 -0.019112 0.001790 0.017322 1.942475 2.277933 0.336847 0.509372 1.769566 0.188785 1.779925 -0.000000 53 H 1.586045 5.984979 7.197223 0.119951 1.173819 0.92660771E+01 0.92391374E+02 1.711093 1.677220 -0.732347 2.520567 0.999322 3.295279 8.675279 0.539579 1.138453 -0.745603 -0.025484 -0.010670 -0.004351 0.027968 0.003802 -0.000091 -0.000232 0.012004 -0.005422 -0.006211 -0.001801 0.008011 1.710765 2.094917 0.060712 0.026990 1.402109 0.005132 1.635270 0.000004 54 H 2.706002 7.126092 7.261089 0.117041 1.213705 0.97962441E+01 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-0.000002 142 O 4.263638 0.173023 22.763120 -0.759339 39.660340 0.68544637E+03 0.17494969E+05 9.199682 8.067583 0.176914 2.065321 0.997796 30.511948 82.419234 0.673941 0.356078 -1.142262 0.007854 -0.053203 -0.012851 0.055293 -0.003273 -0.002340 -0.004940 -0.080633 -0.111031 -0.037663 -0.021536 0.059198 10.059835 8.188898 -1.833282 0.428357 15.102921 -1.007588 6.887686 -0.000001 143 O 7.946882 6.765098 24.419956 -0.762714 42.515723 0.80250169E+03 0.21272686E+05 9.613422 8.763514 0.049208 2.030803 0.996327 30.677328 84.017270 0.643855 0.358874 -1.141821 0.008787 0.023379 0.060715 0.065651 -0.006166 0.039583 0.013759 0.017582 0.029217 -0.040225 -0.006888 0.047112 10.235284 13.938319 -1.549843 2.642945 8.365365 0.125554 8.402167 -0.000004 144 O 6.660617 4.987581 23.167197 -0.763808 41.808600 0.69847651E+03 0.17923276E+05 9.559750 8.150069 0.106283 2.037891 0.998097 30.757921 83.482882 0.669327 0.356617 -1.141091 -0.016292 -0.046883 -0.020026 0.053521 -0.000423 0.003481 -0.005981 -0.085068 -0.088253 -0.032415 -0.025244 0.057659 10.743268 8.086594 2.710100 -0.967368 17.268858 -2.075847 6.874350 -0.000001 145 O 2.871347 1.961580 23.893060 -0.763926 46.323793 0.82277470E+03 0.21950864E+05 10.207396 8.890610 -0.012174 2.012109 0.995163 30.767462 84.590078 0.637268 0.360258 -1.140498 -0.019515 0.022857 0.047670 0.056354 0.000419 -0.034786 0.011167 0.006401 0.005562 -0.034970 -0.003266 0.038236 11.246540 17.230990 0.502132 -2.777364 8.362301 -0.086857 8.146329 -0.000005 146 O 5.309445 2.319644 23.460981 -0.742457 46.735423 0.71440962E+03 0.18414421E+05 10.302234 8.265474 0.097731 2.057416 0.995698 29.951169 81.167391 0.662637 0.358608 -1.140826 0.052252 0.005871 0.002240 0.052628 0.021288 0.005991 0.012953 0.033637 -0.087352 -0.034457 -0.008947 0.043404 11.927594 15.598473 5.862119 2.903007 12.451098 2.554694 7.733211 -0.000002 147 O 8.622131 2.422520 10.952060 -0.733635 44.020428 0.66279493E+03 0.16751678E+05 9.851916 7.911478 0.315003 2.128500 0.997787 29.500880 78.934019 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-0.763808 41.808595 0.69847643E+03 0.17923274E+05 9.559749 8.150068 0.106283 2.037891 0.998097 30.757920 83.482877 0.669327 0.356617 -1.141091 0.016292 0.046883 -0.020026 0.053521 -0.000423 -0.003481 0.005981 -0.085068 -0.088253 -0.032415 -0.025244 0.057659 10.743267 8.086594 2.710099 0.967368 17.268856 2.075847 6.874350 -0.000000 151 O 1.943603 7.808220 11.611110 -0.763926 46.323790 0.82277466E+03 0.21950863E+05 10.207396 8.890610 -0.012174 2.012109 0.995163 30.767461 84.590077 0.637268 0.360258 -1.140498 0.019515 -0.022857 0.047670 0.056354 0.000419 0.034786 -0.011167 0.006401 0.005562 -0.034969 -0.003266 0.038236 11.246540 17.230989 0.502132 2.777364 8.362301 0.086857 8.146329 -0.000005 152 O 9.135405 7.450156 11.179031 -0.742457 46.735412 0.71440942E+03 0.18414415E+05 10.302232 8.265473 0.097732 2.057416 0.995698 29.951165 81.167377 0.662637 0.358608 -1.140826 -0.052252 -0.005871 0.002240 0.052628 0.021288 -0.005991 -0.012953 0.033637 -0.087352 -0.034457 -0.008947 0.043403 11.927592 15.598471 5.862118 -2.903007 12.451096 -2.554693 7.733210 -0.000002 153 O 3.807181 2.462380 13.611840 -0.733635 44.020431 0.66279499E+03 0.16751679E+05 9.851917 7.911478 0.315003 2.128500 0.997787 29.500881 78.934023 0.684321 0.354134 -1.145439 0.050517 0.008578 0.011020 0.052412 0.030518 0.006911 -0.004761 0.016650 -0.070984 -0.029997 -0.013568 0.043566 11.385961 14.290850 6.613791 -1.550062 13.209170 -1.113105 6.657863 -0.000002 154 O 5.366262 5.057923 14.082730 -0.759339 39.660331 0.68544615E+03 0.17494962E+05 9.199680 8.067582 0.176915 2.065321 0.997796 30.511944 82.419217 0.673941 0.356078 -1.142262 -0.007854 -0.053203 0.012851 0.055293 0.003273 -0.002340 0.004940 -0.080633 -0.111031 -0.037663 -0.021536 0.059198 10.059834 8.188896 1.833283 0.428358 15.102920 1.007589 6.887685 -0.000001 155 O 1.683018 1.880198 12.425894 -0.762714 42.515725 0.80250174E+03 0.21272688E+05 9.613422 8.763514 0.049208 2.030803 0.996327 30.677329 84.017272 0.643855 0.358874 -1.141821 -0.008787 0.023379 -0.060715 0.065651 0.006166 0.039583 -0.013759 0.017582 0.029217 -0.040225 -0.006888 0.047112 10.235284 13.938319 1.549843 2.642944 8.365364 -0.125554 8.402167 -0.000005 156 O 2.969283 0.102681 13.678653 -0.763808 41.808596 0.69847645E+03 0.17923274E+05 9.559750 8.150069 0.106284 2.037892 0.998097 30.757919 83.482876 0.669327 0.356617 -1.141091 0.016292 -0.046883 0.020026 0.053521 0.000423 0.003481 0.005981 -0.085068 -0.088253 -0.032415 -0.025244 0.057659 10.743267 8.086594 -2.710100 -0.967368 17.268857 2.075847 6.874350 -0.000001 157 O 6.758553 6.846480 12.952790 -0.763926 46.323790 0.82277465E+03 0.21950863E+05 10.207395 8.890610 -0.012174 2.012109 0.995163 30.767461 84.590073 0.637268 0.360258 -1.140498 0.019515 0.022857 -0.047670 0.056354 -0.000420 -0.034786 -0.011167 0.006401 0.005562 -0.034969 -0.003266 0.038236 11.246539 17.230987 -0.502133 -2.777365 8.362301 0.086857 8.146329 -0.000005 158 O 4.320455 7.204544 13.384869 -0.742457 46.735420 0.71440955E+03 0.18414419E+05 10.302234 8.265473 0.097732 2.057416 0.995698 29.951167 81.167384 0.662637 0.358608 -1.140826 -0.052252 0.005871 -0.002240 0.052628 -0.021288 0.005991 -0.012953 0.033637 -0.087352 -0.034457 -0.008947 0.043404 11.927594 15.598474 -5.862119 2.903009 12.451097 -2.554694 7.733211 -0.000002 159 O 1.007769 7.307420 1.329890 -0.733635 44.020426 0.66279490E+03 0.16751677E+05 9.851916 7.911478 0.315003 2.128501 0.997787 29.500879 78.934017 0.684321 0.354134 -1.145439 -0.050517 -0.008578 0.011020 0.052412 0.030518 -0.006912 0.004761 0.016650 -0.070984 -0.029997 -0.013568 0.043566 11.385960 14.290848 6.613791 1.550062 13.209170 1.113104 6.657863 -0.000002 160 O 9.078588 4.711877 1.800780 -0.759339 39.660332 0.68544617E+03 0.17494963E+05 9.199681 8.067582 0.176915 2.065321 0.997796 30.511944 82.419218 0.673941 0.356078 -1.142262 0.007854 0.053203 0.012851 0.055293 0.003273 0.002340 -0.004940 -0.080634 -0.111031 -0.037663 -0.021536 0.059198 10.059834 8.188897 1.833283 -0.428357 15.102921 -1.007589 6.887686 -0.000001 161 O 3.131932 7.889602 0.143944 -0.762714 42.515723 0.80250168E+03 0.21272686E+05 9.613421 8.763514 0.049208 2.030803 0.996327 30.677328 84.017268 0.643855 0.358874 -1.141821 0.008787 -0.023379 -0.060715 0.065651 0.006166 -0.039583 0.013759 0.017582 0.029217 -0.040225 -0.006888 0.047112 10.235283 13.938319 1.549843 -2.642944 8.365364 0.125554 8.402167 -0.000005 162 O 1.845667 9.667119 1.396703 -0.763808 41.808587 0.69847629E+03 0.17923269E+05 9.559748 8.150068 0.106284 2.037892 0.998097 30.757917 83.482866 0.669327 0.356617 -1.141091 -0.016292 0.046883 0.020026 0.053521 0.000423 -0.003481 -0.005981 -0.085068 -0.088253 -0.032415 -0.025244 0.057659 10.743265 8.086593 -2.710099 0.967368 17.268853 -2.075846 6.874349 -0.000001 163 O 7.686297 2.923320 0.670840 -0.763926 46.323793 0.82277471E+03 0.21950865E+05 10.207396 8.890610 -0.012174 2.012109 0.995163 30.767462 84.590077 0.637268 0.360258 -1.140498 -0.019515 -0.022857 -0.047670 0.056354 -0.000419 0.034786 0.011167 0.006401 0.005563 -0.034969 -0.003266 0.038236 11.246540 17.230989 -0.502133 2.777366 8.362301 -0.086857 8.146330 -0.000005 164 O 0.494495 2.565256 1.102919 -0.742457 46.735423 0.71440960E+03 0.18414421E+05 10.302234 8.265474 0.097732 2.057416 0.995698 29.951168 81.167388 0.662637 0.358608 -1.140826 0.052252 -0.005871 -0.002240 0.052628 -0.021288 -0.005991 0.012953 0.033637 -0.087352 -0.034457 -0.008947 0.043404 11.927594 15.598474 -5.862119 -2.903009 12.451097 2.554695 7.733212 -0.000002 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 0.000008 The total net atomic charge of the unit cell is 0.000010 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= 28260 The rms potential error without charges in kcal/mol is= 4.88124 The rms potential error with partial charges in kcal/mol is= 0.64996 The RRMSE value at monopole order= 0.13316 The rms potential error with partial charges and cloud penetration in kcal/mol is= 0.65633 The RRMSE value at monopole order with cloud penetration is= 0.13446 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.19256 The RRMSE value at dipole order= 0.03945 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.18407 The RRMSE value at dipole order with cloud penetration= 0.03771 ****************************************************** 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.