100 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 7.623800 0.000000 0.000000 }, { 0.895283 12.309084 0.000000 }, { -0.895283 -1.301108 12.240126 }] Zn 2.911236 2.662872 9.366389 0.993813 Zn 0.900664 9.032442 3.638010 0.993812 Zn 4.712564 8.345104 2.873737 0.993812 Zn 6.723136 1.975534 8.602116 0.993812 H 5.780870 5.557654 0.647503 0.129817 H 1.702196 5.088445 2.490866 0.136637 H -0.146037 1.437501 11.581607 0.142933 H 3.890284 4.300293 1.718514 0.105833 H 3.217040 3.381942 2.807885 0.091383 H 4.012933 1.482313 0.055081 0.113487 H 5.654830 0.056414 5.594962 0.129817 H 2.109704 1.939047 5.323231 0.136638 H 3.957937 11.364775 2.653659 0.142933 H -0.078384 1.254332 4.457854 0.105833 H 0.594860 2.434673 3.659798 0.091383 H 7.422767 -0.101913 1.479831 0.113487 H 1.842930 5.450322 11.592623 0.129817 H 5.921604 5.919531 9.749260 0.136637 H 7.769837 9.570475 0.658519 0.142934 H 3.733516 6.707683 10.521612 0.105833 H 4.406760 7.626034 9.432241 0.091383 H 3.610867 9.525663 12.185045 0.113487 H 1.968970 10.951562 6.645164 0.129817 H 5.514096 9.068929 6.916895 0.136637 H 3.665863 -0.356799 9.586467 0.142934 H 7.702184 9.753644 7.782272 0.105833 H 7.028940 8.573303 8.580328 0.091384 H 0.201033 11.109889 10.760295 0.113487 H 5.717850 10.911106 12.132413 0.110242 H 5.717850 3.008480 3.345226 0.125763 H 1.905950 0.096870 0.107713 0.110242 H 1.905950 7.999496 8.894900 0.125763 C 6.055081 2.809628 12.047956 -0.014682 C 6.602332 5.127455 0.711151 -0.164316 C 7.500263 5.470317 1.689137 0.001884 C 1.104982 4.831804 1.825003 -0.259183 C 1.420370 3.807559 0.946162 0.283178 C -0.360467 2.128624 12.166685 -0.223630 C 5.131663 2.453158 10.931657 0.605714 C 3.561704 3.405730 1.900892 -0.066686 C 4.676553 2.386160 1.730754 0.118477 C 4.692471 1.469076 0.689119 -0.169192 C 7.141010 6.598578 2.631627 0.634398 C 5.380619 11.683473 4.067394 -0.014682 C 4.833368 0.165179 5.173901 -0.164316 C 3.935437 1.101445 5.618218 0.001884 C 2.706918 1.304042 4.997643 -0.259184 C 2.391530 0.538390 3.886240 0.283179 C 4.172367 11.873521 3.402755 -0.223630 C 6.304037 10.611108 3.594925 0.605714 C 0.250196 1.530246 3.587581 -0.066686 C 6.759147 1.468833 2.555738 0.118477 C 6.743229 0.529973 1.533688 -0.169192 C 4.294690 1.919394 6.839782 0.634398 C 1.568719 8.198348 0.192170 -0.014682 C 1.021468 5.880521 11.528975 -0.164316 C 0.123537 5.537659 10.550989 0.001884 C 6.518818 6.176172 10.415123 -0.259184 C 6.203430 7.200417 11.293964 0.283178 C 7.984267 8.879352 0.073441 -0.223631 C 2.492137 8.554818 1.308469 0.605714 C 4.062096 7.602246 10.339234 -0.066686 C 2.947247 8.621816 10.509372 0.118477 C 2.931329 9.538900 11.551007 -0.169192 C 0.482790 4.409398 9.608499 0.634397 C 2.243181 -0.675497 8.172732 -0.014682 C 2.790432 10.842797 7.066225 -0.164316 C 3.688363 9.906531 6.621908 0.001884 C 4.916882 9.703934 7.242483 -0.259184 C 5.232270 10.469586 8.353886 0.283178 C 3.451433 -0.865545 8.837371 -0.223631 C 1.319763 0.396868 8.645201 0.605714 C 7.373604 9.477730 8.652545 -0.066686 C 0.864653 9.539143 9.684388 0.118477 C 0.880571 10.478003 10.706438 -0.169192 C 3.329110 9.088582 5.400344 0.634397 C 5.717850 0.525080 0.583854 -0.060065 C 5.717850 2.386529 2.653659 -0.239093 C 1.905950 10.482896 11.656272 -0.060065 C 1.905950 8.621447 9.586467 -0.239093 O 4.008174 3.042217 10.906687 -0.523918 O 5.461027 1.615659 10.058446 -0.587511 O 5.929260 6.832649 2.768717 -0.562004 O 0.465213 7.196899 3.198100 -0.579065 O 2.545989 3.052817 0.975783 -0.175790 O 7.427526 10.524012 4.178045 -0.523918 O 5.974673 9.831315 2.669816 -0.587511 O 5.506440 2.030973 7.087033 -0.562004 O 3.346687 2.419449 7.494629 -0.579065 O 1.265911 0.647624 3.138858 -0.175790 O 3.615626 7.965759 1.333439 -0.523918 O 2.162773 9.392317 2.181680 -0.587511 O 1.694540 4.175327 9.471409 -0.562004 O 7.158587 3.811077 9.042026 -0.579065 O 5.077811 7.955159 11.264343 -0.175789 O 0.196274 0.483964 8.062081 -0.523918 O 1.649127 1.176661 9.570310 -0.587511 O 2.117360 8.977003 5.153093 -0.562004 O 4.277113 8.588527 4.745497 -0.579065 O 6.357889 10.360352 9.101268 -0.175789 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 2.911236 2.662872 9.366389 0.993813 80.286656 0.16438651E+04 0.50792184E+05 15.470766 13.517040 0.157059 1.932908 0.999203 44.171887 119.966679 0.475606 0.416801 -1.128891 -0.040225 0.025603 0.007336 0.048243 0.019731 -0.016967 -0.010731 -0.085369 0.094978 -0.065005 0.018476 0.046530 16.915390 18.383054 -0.843781 0.650596 15.562211 3.877754 16.800905 -0.000001 2 Zn 0.900664 9.032442 3.638010 0.993812 80.286676 0.16438651E+04 0.50792182E+05 15.470768 13.517039 0.157059 1.932908 0.999203 44.171889 119.966685 0.475606 0.416801 -1.128891 0.040225 0.004589 0.026235 0.048243 0.018957 -0.017827 -0.009986 -0.092376 0.073956 -0.065005 0.018475 0.046530 16.915394 18.383058 -0.736142 0.770280 15.971881 3.921307 16.391244 -0.000001 3 Zn 4.712564 8.345104 2.873737 0.993812 80.286668 0.16438655E+04 0.50792199E+05 15.470768 13.517042 0.157059 1.932908 0.999203 44.171891 119.966697 0.475606 0.416801 -1.128891 0.040225 -0.025603 -0.007336 0.048243 0.019731 -0.016967 -0.010731 -0.085369 0.094978 -0.065005 0.018476 0.046530 16.915392 18.383056 -0.843780 0.650596 15.562213 3.877755 16.800908 -0.000001 4 Zn 6.723136 1.975534 8.602116 0.993812 80.286695 0.16438656E+04 0.50792202E+05 15.470771 13.517042 0.157059 1.932908 0.999203 44.171894 119.966709 0.475606 0.416801 -1.128891 -0.040225 -0.004589 -0.026235 0.048243 0.018957 -0.017827 -0.009986 -0.092376 0.073956 -0.065005 0.018475 0.046530 16.915398 18.383062 -0.736142 0.770281 15.971884 3.921308 16.391247 -0.000001 5 H 5.780870 5.557654 0.647503 0.129817 0.937294 0.69657214E+01 0.67274487E+02 1.684813 1.624998 -1.302643 2.270151 0.994367 3.745598 11.039400 0.446119 1.421578 -0.678052 -0.034043 0.018446 -0.003279 0.038858 -0.010236 0.003951 0.000771 0.008885 -0.028120 -0.011312 -0.004862 0.016174 1.705078 2.009229 -0.275984 0.032184 1.686491 0.034065 1.419513 0.000005 6 H 1.702196 5.088445 2.490866 0.136637 1.052090 0.81009939E+01 0.79787188E+02 1.707017 1.664911 -1.180084 2.327315 0.996826 3.479635 9.760349 0.484659 1.283143 -0.708385 0.021167 0.015560 0.026125 0.037050 0.000742 0.010362 0.008807 0.013967 0.019056 -0.014777 -0.002648 0.017425 1.696629 1.795281 -0.009057 0.286734 1.636539 0.144545 1.658065 0.000006 7 H -0.146037 1.437501 11.581607 0.142933 0.841024 0.61058210E+01 0.57459260E+02 1.612023 1.555658 -1.384418 2.244909 0.992978 3.725520 11.089140 0.437900 1.486330 -0.665870 0.008999 -0.030230 -0.018887 0.036763 -0.005388 0.000550 0.009720 -0.010432 -0.021260 -0.012493 -0.002217 0.014710 1.632106 1.457989 -0.152665 -0.084236 1.778963 0.333241 1.659365 0.000004 8 H 3.890284 4.300293 1.718514 0.105833 1.002082 0.75447198E+01 0.73407698E+02 1.695006 1.633825 -0.899246 2.447950 0.997016 3.590592 10.194799 0.474470 1.326781 -0.698571 0.015267 0.033401 -0.009864 0.038026 0.005257 0.007042 -0.006454 -0.008148 0.005236 -0.013264 0.004223 0.009041 1.721269 1.673030 0.272243 -0.108552 2.125183 -0.236386 1.365593 0.000006 9 H 3.217040 3.381942 2.807885 0.091383 1.200790 0.97446884E+01 0.10025834E+03 1.854007 1.811387 -0.959930 2.403245 0.996845 3.730398 10.606534 0.471485 1.262659 -0.713044 -0.009761 -0.001880 0.031825 0.033341 0.005936 0.001427 0.004949 0.016181 0.019054 -0.014114 0.004217 0.009897 1.856066 1.781301 -0.017070 -0.298905 1.584588 -0.221016 2.202311 0.000006 10 H 4.012933 1.482313 0.055081 0.113487 0.930690 0.68191127E+01 0.65535482E+02 1.673655 1.603766 -1.287702 2.263690 0.994263 3.842667 11.312465 0.450580 1.414443 -0.678633 -0.022369 -0.001837 -0.027309 0.035349 -0.000652 0.008563 0.004497 0.001153 0.021967 -0.009536 -0.003375 0.012911 1.699853 1.894418 -0.028140 0.381625 1.450350 0.039512 1.754792 0.000005 11 H 5.654830 0.056414 5.594962 0.129817 0.937293 0.69657168E+01 0.67274433E+02 1.684812 1.624997 -1.302642 2.270151 0.994367 3.745597 11.039397 0.446119 1.421578 -0.678052 0.034043 -0.005211 0.017996 0.038858 -0.005011 0.009761 -0.000257 0.018557 0.000895 -0.011312 -0.004862 0.016174 1.705077 2.009229 -0.061176 0.271036 1.415334 0.005242 1.690669 0.000005 12 H 2.109704 1.939047 5.323231 0.136638 1.052089 0.81009902E+01 0.79787144E+02 1.707016 1.664911 -1.180084 2.327315 0.996826 3.479634 9.760346 0.484659 1.283143 -0.708385 -0.021167 0.024334 0.018235 0.037050 -0.010225 -0.001833 0.010345 -0.000509 -0.024371 -0.014777 -0.002648 0.017425 1.696628 1.795280 -0.286084 -0.021303 1.627438 0.143577 1.667166 0.000006 13 H 3.957937 11.364775 2.653659 0.142933 0.841024 0.61058214E+01 0.57459266E+02 1.612024 1.555658 -1.384418 2.244909 0.992978 3.725520 11.089141 0.437900 1.486330 -0.665870 -0.008999 -0.015585 -0.032057 0.036763 -0.001116 0.005300 0.007837 0.007280 0.031876 -0.012493 -0.002217 0.014710 1.632106 1.457989 0.067627 0.160713 1.590647 0.313224 1.847682 0.000004 14 H -0.078384 1.254332 4.457854 0.105833 1.002082 0.75447164E+01 0.73407658E+02 1.695006 1.633824 -0.899247 2.447950 0.997016 3.590592 10.194799 0.474470 1.326781 -0.698571 -0.015267 -0.013339 0.032171 0.038026 -0.006446 -0.005972 -0.006463 -0.008065 0.005486 -0.013264 0.004223 0.009041 1.721269 1.673030 0.136721 -0.259244 1.423774 -0.310945 2.067002 0.000006 15 H 0.594860 2.434673 3.659798 0.091383 1.200791 0.97447045E+01 0.10025854E+03 1.854008 1.811389 -0.959930 2.403245 0.996845 3.730400 10.606541 0.471485 1.262658 -0.713044 0.009761 0.031845 0.001495 0.033341 -0.000791 -0.006053 0.006690 -0.000199 -0.030087 -0.014114 0.004217 0.009897 1.856068 1.781302 0.295426 0.048570 2.241873 -0.151148 1.545028 0.000006 16 H 7.422767 -0.101913 1.479831 0.113487 0.930690 0.68191204E+01 0.65535571E+02 1.673656 1.603767 -1.287702 2.263690 0.994263 3.842668 11.312467 0.450580 1.414442 -0.678634 0.022369 -0.026962 -0.004713 0.035349 -0.008584 -0.000257 0.005611 -0.009333 -0.009489 -0.009536 -0.003375 0.012911 1.699854 1.894418 -0.382462 -0.012357 1.743085 0.070630 1.462058 0.000005 17 H 1.842930 5.450322 11.592623 0.129817 0.937294 0.69657196E+01 0.67274461E+02 1.684812 1.624997 -1.302642 2.270151 0.994367 3.745597 11.039394 0.446120 1.421577 -0.678052 0.034043 -0.018446 0.003279 0.038858 -0.010236 0.003951 0.000771 0.008885 -0.028120 -0.011312 -0.004862 0.016174 1.705077 2.009228 -0.275984 0.032184 1.686491 0.034065 1.419513 0.000005 18 H 5.921604 5.919531 9.749260 0.136637 1.052089 0.81009889E+01 0.79787134E+02 1.707017 1.664911 -1.180084 2.327315 0.996826 3.479634 9.760349 0.484658 1.283144 -0.708385 -0.021167 -0.015560 -0.026125 0.037050 0.000742 0.010362 0.008807 0.013967 0.019056 -0.014777 -0.002648 0.017425 1.696629 1.795281 -0.009057 0.286734 1.636539 0.144545 1.658066 0.000006 19 H 7.769837 9.570475 0.658519 0.142934 0.841023 0.61058192E+01 0.57459240E+02 1.612023 1.555657 -1.384418 2.244909 0.992978 3.725519 11.089137 0.437900 1.486330 -0.665870 -0.008999 0.030230 0.018887 0.036763 -0.005388 0.000550 0.009720 -0.010432 -0.021260 -0.012493 -0.002217 0.014710 1.632105 1.457989 -0.152665 -0.084236 1.778963 0.333241 1.659365 0.000004 20 H 3.733516 6.707683 10.521612 0.105833 1.002083 0.75447212E+01 0.73407710E+02 1.695006 1.633825 -0.899246 2.447950 0.997016 3.590592 10.194797 0.474470 1.326780 -0.698572 -0.015267 -0.033401 0.009864 0.038026 0.005257 0.007042 -0.006454 -0.008148 0.005236 -0.013264 0.004223 0.009041 1.721269 1.673030 0.272243 -0.108552 2.125183 -0.236386 1.365593 0.000006 21 H 4.406760 7.626034 9.432241 0.091383 1.200790 0.97446924E+01 0.10025838E+03 1.854006 1.811387 -0.959930 2.403245 0.996845 3.730399 10.606534 0.471485 1.262658 -0.713044 0.009761 0.001880 -0.031825 0.033341 0.005936 0.001427 0.004949 0.016181 0.019054 -0.014114 0.004217 0.009897 1.856066 1.781301 -0.017070 -0.298905 1.584587 -0.221016 2.202310 0.000006 22 H 3.610867 9.525663 12.185045 0.113487 0.930690 0.68191134E+01 0.65535488E+02 1.673655 1.603766 -1.287702 2.263690 0.994263 3.842667 11.312463 0.450580 1.414442 -0.678634 0.022369 0.001837 0.027309 0.035349 -0.000652 0.008563 0.004497 0.001153 0.021967 -0.009536 -0.003375 0.012911 1.699853 1.894417 -0.028140 0.381625 1.450349 0.039512 1.754792 0.000005 23 H 1.968970 10.951562 6.645164 0.129817 0.937293 0.69657141E+01 0.67274398E+02 1.684812 1.624997 -1.302642 2.270151 0.994367 3.745596 11.039392 0.446120 1.421578 -0.678052 -0.034043 0.005211 -0.017996 0.038858 -0.005011 0.009761 -0.000257 0.018557 0.000895 -0.011312 -0.004862 0.016174 1.705077 2.009228 -0.061176 0.271036 1.415334 0.005242 1.690669 0.000005 24 H 5.514096 9.068929 6.916895 0.136637 1.052089 0.81009864E+01 0.79787101E+02 1.707016 1.664911 -1.180084 2.327315 0.996826 3.479633 9.760345 0.484659 1.283144 -0.708385 0.021167 -0.024334 -0.018235 0.037050 -0.010225 -0.001833 0.010345 -0.000509 -0.024371 -0.014777 -0.002648 0.017425 1.696628 1.795281 -0.286084 -0.021303 1.627438 0.143577 1.667166 0.000006 25 H 3.665863 -0.356799 9.586467 0.142934 0.841024 0.61058203E+01 0.57459251E+02 1.612023 1.555657 -1.384417 2.244909 0.992978 3.725519 11.089136 0.437900 1.486330 -0.665870 0.008999 0.015585 0.032057 0.036763 -0.001116 0.005300 0.007837 0.007280 0.031876 -0.012493 -0.002217 0.014710 1.632105 1.457989 0.067627 0.160713 1.590646 0.313223 1.847681 0.000004 26 H 7.702184 9.753644 7.782272 0.105833 1.002082 0.75447172E+01 0.73407661E+02 1.695006 1.633824 -0.899246 2.447950 0.997016 3.590592 10.194796 0.474470 1.326780 -0.698572 0.015267 0.013339 -0.032171 0.038026 -0.006446 -0.005972 -0.006463 -0.008065 0.005486 -0.013264 0.004223 0.009041 1.721268 1.673030 0.136721 -0.259244 1.423773 -0.310945 2.067001 0.000006 27 H 7.028940 8.573303 8.580328 0.091384 1.200791 0.97447040E+01 0.10025853E+03 1.854007 1.811388 -0.959930 2.403245 0.996845 3.730400 10.606539 0.471485 1.262658 -0.713044 -0.009761 -0.031845 -0.001495 0.033341 -0.000791 -0.006053 0.006690 -0.000199 -0.030087 -0.014114 0.004217 0.009897 1.856067 1.781301 0.295426 0.048570 2.241872 -0.151148 1.545028 0.000006 28 H 0.201033 11.109889 10.760295 0.113487 0.930690 0.68191171E+01 0.65535533E+02 1.673656 1.603766 -1.287702 2.263690 0.994263 3.842667 11.312464 0.450580 1.414443 -0.678634 -0.022369 0.026962 0.004713 0.035349 -0.008584 -0.000257 0.005611 -0.009333 -0.009489 -0.009536 -0.003375 0.012911 1.699854 1.894418 -0.382462 -0.012357 1.743085 0.070630 1.462058 0.000005 29 H 5.717850 10.911106 12.132413 0.110242 0.889279 0.62860021E+01 0.58870178E+02 1.597344 1.520588 -0.988493 2.411731 0.997104 3.581192 10.221934 0.474138 1.379368 -0.686675 -0.000000 -0.026695 -0.029683 0.039922 -0.009220 0.008292 0.006770 -0.000738 0.003617 -0.016333 0.007294 0.009039 1.621134 1.397610 0.001989 -0.001789 1.688259 0.419912 1.777532 0.000005 30 H 5.717850 3.008480 3.345226 0.125763 0.979107 0.75415709E+01 0.72703209E+02 1.614996 1.600041 -0.754527 2.531445 0.999686 3.287400 9.018244 0.499095 1.273009 -0.712302 -0.000000 0.023938 0.026617 0.035798 -0.008569 0.007707 0.011309 0.000283 0.004526 -0.018494 0.006815 0.011679 1.594229 1.459650 -0.030567 0.027490 1.637308 0.227763 1.685729 0.000000 31 H 1.905950 0.096870 0.107713 0.110242 0.889278 0.62860012E+01 0.58870170E+02 1.597344 1.520589 -0.988494 2.411731 0.997104 3.581192 10.221935 0.474138 1.379368 -0.686675 -0.000000 0.026695 0.029684 0.039922 -0.009220 0.008292 0.006770 -0.000739 0.003617 -0.016333 0.007294 0.009039 1.621134 1.397610 0.001989 -0.001789 1.688259 0.419912 1.777532 0.000005 32 H 1.905950 7.999496 8.894900 0.125763 0.979107 0.75415739E+01 0.72703240E+02 1.614996 1.600040 -0.754527 2.531445 0.999686 3.287401 9.018245 0.499095 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-0.036335 -0.021882 -0.012491 0.034373 10.111612 13.606618 -2.644965 3.902181 7.154618 1.040796 9.573599 0.000005 71 C 3.451433 -0.865545 8.837371 -0.223631 35.387708 0.53619244E+03 0.13388201E+05 9.613615 7.937318 -0.357183 1.847846 0.997759 32.078981 97.487396 0.556732 0.440614 -1.041148 -0.019765 0.003760 0.004683 0.020657 0.042764 0.001642 -0.015367 -0.001310 0.087115 -0.058933 0.019686 0.039247 10.544164 13.387187 -3.374884 1.837747 9.192227 1.525192 9.053078 0.000013 72 C 1.319763 0.396868 8.645201 0.605714 22.166969 0.26173324E+03 0.55122223E+04 7.381782 5.826971 -0.204167 1.981167 0.999413 23.063386 66.302073 0.597833 0.486472 -1.006539 -0.052231 0.036704 0.029883 0.070486 0.048535 -0.020061 -0.053939 -0.009657 0.144836 -0.077563 -0.015319 0.092882 8.186757 9.417985 -2.029889 0.375155 8.444185 2.548625 6.698101 0.000006 73 C 7.373604 9.477730 8.652545 -0.066686 26.019018 0.36802962E+03 0.83609632E+04 7.811385 6.436535 -0.163829 1.958858 0.997182 27.972161 80.982185 0.638675 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0.24552241E+03 0.50584565E+04 7.459712 5.583074 -0.139283 2.016829 0.999048 21.916736 61.111067 0.624442 0.476088 -1.018058 -0.017418 -0.052960 -0.050243 0.075050 -0.011559 -0.001438 -0.085311 -0.098162 -0.100737 -0.083565 -0.031913 0.115478 8.598627 9.381538 0.338748 0.617898 5.798437 3.344644 10.615907 0.000005 77 C 5.717850 0.525080 0.583854 -0.060065 29.037201 0.43245097E+03 0.10189345E+05 8.309897 7.042321 0.178303 2.048288 0.998567 28.667598 83.462747 0.604464 0.430057 -1.051942 -0.000000 0.018812 0.020917 0.028132 -0.000683 0.000614 -0.000659 -0.009309 0.009028 -0.006244 0.002417 0.003826 8.819343 9.685018 -2.089083 1.878790 8.216458 1.599712 8.556555 0.000022 78 C 5.717850 2.386529 2.653659 -0.239093 32.472154 0.49846533E+03 0.12173305E+05 8.915295 7.525389 -0.201699 1.903723 0.997520 31.361605 93.054590 0.588679 0.426044 -1.054071 0.000000 0.003364 0.003741 0.005031 0.005385 -0.004843 0.025908 -0.040592 0.051607 -0.031530 -0.008973 0.040503 9.809829 13.099474 -3.279240 2.949134 8.195847 -0.290111 8.134167 0.000000 79 C 1.905950 10.482896 11.656272 -0.060065 29.037198 0.43245091E+03 0.10189344E+05 8.309896 7.042321 0.178302 2.048287 0.998567 28.667596 83.462742 0.604464 0.430057 -1.051941 -0.000000 -0.018812 -0.020917 0.028132 -0.000683 0.000614 -0.000659 -0.009309 0.009028 -0.006244 0.002417 0.003826 8.819343 9.685017 -2.089082 1.878789 8.216457 1.599712 8.556555 0.000022 80 C 1.905950 8.621447 9.586467 -0.239093 32.472155 0.49846534E+03 0.12173305E+05 8.915295 7.525389 -0.201699 1.903723 0.997520 31.361606 93.054595 0.588679 0.426044 -1.054071 0.000000 -0.003364 -0.003741 0.005031 0.005385 -0.004843 0.025908 -0.040592 0.051608 -0.031530 -0.008973 0.040503 9.809830 13.099475 -3.279240 2.949135 8.195848 -0.290111 8.134168 0.000000 81 O 4.008174 3.042217 10.906687 -0.523918 33.711312 0.51591204E+03 0.12232703E+05 8.143353 6.942069 0.549242 2.255438 0.995570 26.419931 68.195971 0.737439 0.350295 -1.149971 0.013843 -0.003993 0.027009 0.030612 -0.010684 -0.001365 -0.037047 0.041033 -0.114679 -0.061644 0.018355 0.043289 8.785383 12.946250 -1.702973 2.370758 6.384709 0.286169 7.025190 0.000011 82 O 5.461027 1.615659 10.058446 -0.587511 37.443458 0.62995139E+03 0.15761204E+05 8.823909 7.785908 0.147207 2.095455 0.994232 28.281974 75.928205 0.678392 0.360863 -1.137122 -0.012427 -0.025703 0.043505 0.052036 0.012880 -0.059646 0.018496 -0.115046 0.047292 -0.099666 0.039301 0.060365 9.373772 7.883122 -0.498404 -1.803124 8.476708 3.431505 11.761485 0.000010 83 O 5.929260 6.832649 2.768717 -0.562004 34.387028 0.47767393E+03 0.11144538E+05 8.303978 6.694399 0.451573 2.208381 0.997386 26.899606 69.575684 0.746196 0.351822 -1.145170 0.023204 -0.015738 0.006185 0.028712 -0.024375 -0.011563 -0.061245 0.053727 0.047692 -0.082758 0.025462 0.057296 9.301015 13.245852 -4.153129 -2.116134 8.989446 1.697315 5.667747 0.000014 84 O 0.465213 7.196899 3.198100 -0.579065 34.605420 0.50676234E+03 0.12007968E+05 8.335995 6.904603 0.264330 2.131706 0.997009 27.628460 72.188722 0.732717 0.352780 -1.143558 -0.018481 -0.043300 0.005548 0.047405 0.048470 0.031368 -0.031612 -0.016620 0.021954 -0.076381 0.030050 0.046331 9.183190 8.663879 3.957559 2.209077 11.645583 3.497491 7.240110 0.000015 85 O 2.545989 3.052817 0.975783 -0.175790 31.319923 0.37944382E+03 0.83643964E+04 8.110650 6.083686 0.298875 2.238097 0.997481 22.462588 56.624124 0.759629 0.365778 -1.133166 0.024392 0.119920 0.112352 0.166128 -0.040600 0.107600 0.024817 0.183715 -0.108839 -0.126342 -0.043108 0.169451 9.862455 16.332384 -4.429788 3.144202 7.198317 -0.759493 6.056665 0.000014 86 O 7.427526 10.524012 4.178045 -0.523918 33.711314 0.51591203E+03 0.12232703E+05 8.143354 6.942069 0.549241 2.255438 0.995570 26.419929 68.195965 0.737438 0.350295 -1.149971 -0.013844 0.027280 -0.001116 0.030612 0.000228 0.010769 -0.040090 0.069656 -0.028810 -0.061643 0.018355 0.043289 8.785384 12.946251 -2.537490 1.442836 6.957876 0.347095 6.452026 0.000011 87 O 5.974673 9.831315 2.669816 -0.587511 37.443461 0.62995172E+03 0.15761214E+05 8.823909 7.785910 0.147207 2.095455 0.994232 28.281973 75.928201 0.678392 0.360863 -1.137122 0.012427 0.045978 -0.020960 0.052036 0.060674 -0.006503 0.014521 -0.077660 0.159451 -0.099666 0.039301 0.060365 9.373772 7.883122 1.740337 0.686206 11.003405 3.700088 9.234789 0.000010 88 O 5.506440 2.030973 7.087033 -0.562004 34.387045 0.47767410E+03 0.11144543E+05 8.303981 6.694401 0.451572 2.208381 0.997386 26.899608 69.575696 0.746195 0.351822 -1.145170 -0.023204 0.007813 -0.014996 0.028712 0.008921 0.025461 -0.054546 -0.009291 -0.141364 -0.082758 0.025462 0.057296 9.301020 13.245860 1.665278 4.353550 5.348049 1.310241 9.309152 0.000014 89 O 3.346687 2.419449 7.494629 -0.579065 34.605433 0.50676254E+03 0.12007974E+05 8.335998 6.904605 0.264329 2.131706 0.997009 27.628462 72.188736 0.732717 0.352780 -1.143558 0.018481 0.010094 -0.042472 0.047405 -0.026069 -0.051514 -0.030625 -0.025903 -0.005896 -0.076381 0.030050 0.046331 9.183194 8.663882 -1.778377 -4.168895 6.554087 2.956274 12.331613 0.000015 90 O 1.265911 0.647624 3.138858 -0.175790 31.319923 0.37944371E+03 0.83643934E+04 8.110650 6.083685 0.298875 2.238097 0.997481 22.462588 56.624122 0.759629 0.365778 -1.133166 -0.024392 0.099047 0.131124 0.166128 -0.111289 0.028999 0.028198 0.151912 -0.204249 -0.126342 -0.043108 0.169451 9.862455 16.332387 -3.594830 4.072618 6.229082 -0.862522 7.025897 0.000014 91 O 3.615626 7.965759 1.333439 -0.523918 33.711311 0.51591203E+03 0.12232703E+05 8.143353 6.942069 0.549242 2.255438 0.995570 26.419931 68.195970 0.737439 0.350295 -1.149971 -0.013843 0.003993 -0.027009 0.030612 -0.010684 -0.001365 -0.037047 0.041033 -0.114679 -0.061644 0.018355 0.043289 8.785383 12.946250 -1.702973 2.370758 6.384709 0.286169 7.025190 0.000011 92 O 2.162773 9.392317 2.181680 -0.587511 37.443459 0.62995140E+03 0.15761204E+05 8.823909 7.785908 0.147206 2.095455 0.994232 28.281974 75.928207 0.678392 0.360863 -1.137122 0.012427 0.025703 -0.043505 0.052036 0.012880 -0.059646 0.018496 -0.115046 0.047292 -0.099666 0.039301 0.060365 9.373772 7.883122 -0.498404 -1.803124 8.476709 3.431505 11.761486 0.000010 93 O 1.694540 4.175327 9.471409 -0.562004 34.387040 0.47767412E+03 0.11144543E+05 8.303980 6.694400 0.451573 2.208381 0.997386 26.899610 69.575700 0.746195 0.351822 -1.145170 -0.023204 0.015738 -0.006184 0.028712 -0.024375 -0.011563 -0.061245 0.053727 0.047692 -0.082758 0.025462 0.057296 9.301018 13.245856 -4.153131 -2.116134 8.989449 1.697316 5.667748 0.000014 94 O 7.158587 3.811077 9.042026 -0.579065 34.605424 0.50676239E+03 0.12007970E+05 8.335996 6.904604 0.264329 2.131706 0.997009 27.628460 72.188726 0.732717 0.352780 -1.143558 0.018481 0.043300 -0.005548 0.047405 0.048470 0.031368 -0.031612 -0.016620 0.021954 -0.076381 0.030050 0.046331 9.183192 8.663880 3.957559 2.209078 11.645584 3.497492 7.240110 0.000015 95 O 5.077811 7.955159 11.264343 -0.175789 31.319927 0.37944387E+03 0.83643978E+04 8.110650 6.083686 0.298875 2.238097 0.997481 22.462590 56.624128 0.759629 0.365778 -1.133166 -0.024392 -0.119920 -0.112352 0.166129 -0.040600 0.107600 0.024817 0.183716 -0.108839 -0.126342 -0.043108 0.169451 9.862456 16.332385 -4.429788 3.144202 7.198317 -0.759493 6.056665 0.000014 96 O 0.196274 0.483964 8.062081 -0.523918 33.711313 0.51591202E+03 0.12232702E+05 8.143354 6.942069 0.549242 2.255438 0.995570 26.419929 68.195964 0.737439 0.350295 -1.149971 0.013843 -0.027280 0.001116 0.030612 0.000228 0.010769 -0.040090 0.069656 -0.028810 -0.061643 0.018355 0.043289 8.785384 12.946250 -2.537490 1.442836 6.957876 0.347095 6.452026 0.000011 97 O 1.649127 1.176661 9.570310 -0.587511 37.443461 0.62995171E+03 0.15761214E+05 8.823909 7.785910 0.147207 2.095455 0.994232 28.281973 75.928201 0.678392 0.360863 -1.137122 -0.012427 -0.045978 0.020960 0.052036 0.060674 -0.006503 0.014521 -0.077660 0.159451 -0.099666 0.039301 0.060365 9.373772 7.883122 1.740337 0.686206 11.003405 3.700088 9.234789 0.000010 98 O 2.117360 8.977003 5.153093 -0.562004 34.387049 0.47767416E+03 0.11144545E+05 8.303982 6.694401 0.451573 2.208381 0.997386 26.899611 69.575703 0.746195 0.351822 -1.145170 0.023204 -0.007813 0.014996 0.028712 0.008921 0.025461 -0.054546 -0.009291 -0.141364 -0.082758 0.025462 0.057296 9.301020 13.245860 1.665278 4.353550 5.348049 1.310241 9.309152 0.000014 99 O 4.277113 8.588527 4.745497 -0.579065 34.605428 0.50676247E+03 0.12007972E+05 8.335997 6.904604 0.264329 2.131706 0.997009 27.628461 72.188731 0.732717 0.352780 -1.143558 -0.018481 -0.010094 0.042471 0.047405 -0.026069 -0.051514 -0.030625 -0.025903 -0.005896 -0.076381 0.030050 0.046331 9.183193 8.663881 -1.778376 -4.168895 6.554086 2.956273 12.331611 0.000015 100 O 6.357889 10.360352 9.101268 -0.175789 31.319923 0.37944372E+03 0.83643936E+04 8.110649 6.083684 0.298876 2.238097 0.997481 22.462589 56.624122 0.759629 0.365778 -1.133166 0.024392 -0.099047 -0.131124 0.166129 -0.111289 0.028999 0.028198 0.151912 -0.204249 -0.126342 -0.043108 0.169451 9.862455 16.332386 -3.594830 4.072618 6.229082 -0.862522 7.025897 0.000014 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 0.000754 The total net atomic charge of the unit cell is -0.000001 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= 10918 The rms potential error without charges in kcal/mol is= 1.74575 The rms potential error with partial charges in kcal/mol is= 0.39222 The RRMSE value at monopole order= 0.22467 The rms potential error with partial charges and cloud penetration in kcal/mol is= 0.39157 The RRMSE value at monopole order with cloud penetration is= 0.22430 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.36215 The RRMSE value at dipole order= 0.20745 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.35775 The RRMSE value at dipole order with cloud penetration= 0.20493 ****************************************************** 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.