184 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 13.627000 0.000000 0.000000 }, { -5.976539 12.708852 0.000000 }, { 0.000000 0.000000 16.321000 }] Ag 1.228717 9.264372 15.190281 0.087197 Ag -0.391756 3.444480 7.029781 0.087197 Ag 6.421744 3.444480 1.130719 0.087197 Ag 8.042217 9.264372 9.291219 0.087197 H -0.931988 7.264380 0.031010 0.080190 H -1.360142 5.656710 1.610883 0.127223 H 1.802923 6.994952 3.659168 0.131015 H 2.109223 8.583559 2.043389 0.093701 H -0.745011 4.444286 3.525336 0.142923 H 0.800075 4.409972 3.766887 0.150330 H -2.502350 5.518184 4.907725 0.133148 H -1.977805 6.996223 5.023604 0.158587 H -1.512200 7.889655 7.297119 0.135846 H 8.852953 3.820281 6.918472 0.150355 H 9.642658 4.317197 5.661755 0.132032 H 9.420637 1.732217 8.366145 0.158355 H 10.540003 2.620565 9.027145 0.140661 H 4.363071 12.234812 7.212250 0.139756 H 12.369922 1.458976 10.073321 0.143362 H 7.628579 12.262771 10.396477 0.095531 H 5.651006 10.385674 7.618643 0.093449 H 1.768949 5.444472 8.191510 0.080190 H 2.197103 7.052142 9.771383 0.127224 H -0.965962 5.713900 11.819668 0.131015 H -1.272262 4.125293 10.203889 0.093701 H 1.581972 8.264566 11.685836 0.142923 H 0.036886 8.298880 11.927387 0.150330 H 3.339311 7.190668 13.068225 0.133148 H 2.814766 5.712629 13.184104 0.158587 H 2.349161 4.819197 15.457619 0.135846 H 5.611008 8.888571 15.078972 0.150355 H 4.821303 8.391655 13.822255 0.132032 H 5.043324 10.976635 0.205645 0.158355 H 3.923958 10.088287 0.866645 0.140661 H 10.100890 0.474040 15.372750 0.139756 H 2.094039 11.249876 1.912821 0.143362 H 6.835382 0.446081 2.235977 0.095531 H 8.812955 2.323178 15.779143 0.093450 H 8.582449 5.444472 -0.031010 0.080190 H 9.010603 7.052142 14.710117 0.127224 H 5.847538 5.713900 12.661832 0.131015 H 5.541238 4.125293 14.277611 0.093701 H 8.395472 8.264566 12.795664 0.142923 H 6.850386 8.298880 12.554113 0.150330 H 10.152811 7.190668 11.413275 0.133148 H 9.628266 5.712629 11.297396 0.158587 H 9.162661 4.819197 9.023881 0.135846 H -1.202492 8.888571 9.402528 0.150355 H -1.992197 8.391655 10.659245 0.132032 H -1.770176 10.976635 7.954855 0.158355 H -2.889542 10.088287 7.293855 0.140661 H 3.287390 0.474040 9.108750 0.139756 H -4.719461 11.249876 6.247679 0.143362 H 0.021882 0.446081 5.924523 0.095531 H 1.999455 2.323178 8.702357 0.093450 H 5.881512 7.264380 8.129490 0.080190 H 5.453358 5.656710 6.549617 0.127224 H 8.616423 6.994952 4.501332 0.131015 H 8.922723 8.583559 6.117111 0.093701 H 6.068489 4.444286 4.635164 0.142923 H 7.613575 4.409972 4.393613 0.150330 H 4.311150 5.518184 3.252775 0.133148 H 4.835695 6.996223 3.136896 0.158587 H 5.301300 7.889655 0.863381 0.135846 H 2.039453 3.820281 1.242028 0.150355 H 2.829158 4.317197 2.498745 0.132032 H 2.607137 1.732217 16.115355 0.158355 H 3.726503 2.620565 15.454355 0.140661 H -2.450429 12.234812 0.948250 0.139756 H 5.556422 1.458976 14.408179 0.143362 H 0.815079 12.262771 14.085023 0.095531 H -1.162494 10.385674 0.541857 0.093450 C -0.370317 7.205919 0.770351 0.089399 C -0.632355 6.227337 1.715337 -0.204084 C 0.195711 6.106603 2.813740 0.185765 C 1.232430 7.022912 2.926355 -0.187707 C 1.412992 7.974805 1.943831 0.114946 C 0.015863 4.979328 3.801161 -0.303549 C -1.959841 6.120583 5.441095 -0.272599 C -2.512857 6.207003 6.843232 0.074944 C 10.223949 5.260194 7.374154 0.068284 C -2.112349 7.270734 7.645246 -0.197258 C 9.732974 4.064291 6.593684 -0.290786 C 10.365160 1.952080 8.344927 -0.275827 C 11.193923 0.714237 8.605737 0.188882 C 5.019008 12.262771 7.871618 -0.188544 C 12.196033 0.701529 9.564106 -0.172584 C 6.955668 12.256417 9.753430 0.077577 C 5.796947 11.153289 8.122962 0.085243 C 1.207278 5.502933 8.930851 0.089399 C 1.469316 6.481515 9.875837 -0.204084 C 0.641250 6.602249 10.974240 0.185765 C -0.395469 5.685940 11.086855 -0.187707 C -0.576031 4.734047 10.104331 0.114946 C 0.821098 7.729524 11.961661 -0.303549 C 2.796802 6.588269 13.601595 -0.272599 C 3.349818 6.501849 15.003732 0.074944 C 4.240012 7.448658 15.534654 0.068284 C 2.949310 5.438118 15.805746 -0.197258 C 4.730987 8.644561 14.754184 -0.290786 C 4.098801 10.756772 0.184427 -0.275827 C 3.270038 11.994615 0.445237 0.188882 C 9.444953 0.446081 16.032118 -0.188544 C 2.267928 12.007323 1.403606 -0.172584 C 7.508293 0.452435 1.592930 0.077577 C 8.667014 1.555563 -0.037538 0.085243 C 8.020778 5.502933 15.550649 0.089398 C 8.282816 6.481515 14.605663 -0.204084 C 7.454750 6.602249 13.507260 0.185765 C 6.418031 5.685940 13.394645 -0.187707 C 6.237469 4.734047 14.377169 0.114946 C 7.634598 7.729524 12.519839 -0.303549 C 9.610302 6.588269 10.879905 -0.272599 C 10.163318 6.501849 9.477768 0.074944 C -2.573488 7.448658 8.946846 0.068284 C 9.762810 5.438118 8.675754 -0.197258 C -2.082513 8.644561 9.727316 -0.290786 C -2.714699 10.756772 7.976073 -0.275827 C -3.543462 11.994615 7.715263 0.188882 C 2.631453 0.446081 8.449382 -0.188544 C -4.545572 12.007323 6.756894 -0.172584 C 0.694793 0.452435 6.567570 0.077577 C 1.853514 1.555563 8.198038 0.085243 C 6.443183 7.205919 7.390149 0.089398 C 6.181145 6.227337 6.445163 -0.204084 C 7.009211 6.106603 5.346760 0.185765 C 8.045930 7.022912 5.234145 -0.187707 C 8.226492 7.974805 6.216669 0.114946 C 6.829363 4.979328 4.359339 -0.303549 C 4.853659 6.120583 2.719405 -0.272599 C 4.300643 6.207003 1.317268 0.074944 C 3.410449 5.260194 0.786346 0.068284 C 4.701151 7.270734 0.515254 -0.197258 C 2.919474 4.064291 1.566816 -0.290786 C 3.551660 1.952080 16.136573 -0.275827 C 4.380423 0.714237 15.875763 0.188882 C -1.794492 12.262771 0.288882 -0.188544 C 5.382533 0.701529 14.917394 -0.172584 C 0.142168 12.256417 14.728070 0.077577 C -1.016553 11.153289 0.037538 0.085243 S -0.239034 5.504839 5.518946 0.097442 S 10.823982 2.597689 6.701239 0.089605 S 1.075995 7.204013 13.679446 0.097442 S 3.639979 10.111163 14.861739 0.089605 S 7.889495 7.204013 10.802054 0.097442 S -3.173521 10.111163 9.619761 0.089605 S 6.574466 5.504839 2.641554 0.097442 S 4.010482 2.597689 1.459261 0.089605 N 0.645339 8.071392 0.859627 -0.194531 N 6.751291 11.129142 9.059297 -0.195303 N 0.191622 4.637460 9.020127 -0.194531 N 7.712670 1.579710 0.898797 -0.195303 N 7.005122 4.637460 15.461373 -0.194531 N 0.899170 1.579710 7.261703 -0.195303 N 7.458839 8.071392 7.300873 -0.194531 N -0.062209 11.129142 15.422203 -0.195303 P 5.221317 10.308658 4.051199 1.737098 P 9.242644 2.400194 12.211699 1.737098 P 2.429144 2.400194 12.269801 1.737098 P -1.592183 10.308658 4.109301 1.737098 F 6.141778 9.478262 3.086301 -0.444209 F 4.253772 11.082119 4.994226 -0.425910 F 6.486351 10.965198 4.713505 -0.424456 F 5.194209 11.446863 2.954101 -0.434518 F 5.259221 9.144019 5.108473 -0.446118 F 3.944008 9.616788 3.374204 -0.444861 F 8.322183 3.230590 11.246801 -0.444209 F 10.210189 1.626733 13.154726 -0.425910 F 7.977610 1.743654 12.874005 -0.424456 F 9.269752 1.261989 11.114601 -0.434518 F 9.204740 3.564833 13.268973 -0.446118 F 10.519953 3.092064 11.534704 -0.444861 F 1.508683 3.230590 13.234699 -0.444209 F 3.396689 1.626733 11.326774 -0.425910 F 1.164110 1.743654 11.607495 -0.424456 F 2.456252 1.261989 13.366899 -0.434518 F 2.391240 3.564833 11.212527 -0.446118 F 3.706453 3.092064 12.946796 -0.444861 F -0.671722 9.478262 5.074199 -0.444209 F -2.559728 11.082119 3.166274 -0.425910 F -0.327149 10.965198 3.446995 -0.424456 F -1.619291 11.446863 5.206399 -0.434518 F -1.554279 9.144019 3.052027 -0.446118 F -2.869492 9.616788 4.786296 -0.444861 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 Ag 1.228717 9.264372 15.190281 0.087197 208.097024 0.64084495E+04 0.26713531E+06 27.827262 26.056780 1.757639 2.139761 0.998268 94.407626 260.743677 0.369835 0.397301 -1.189949 -0.059623 0.046366 0.102836 0.127593 0.007890 0.052124 -0.024493 0.018553 0.097217 -0.057050 -0.014039 0.071089 30.582292 25.185234 -7.759613 -2.317660 41.446886 5.500784 25.114755 0.000001 2 Ag -0.391756 3.444480 7.029781 0.087197 208.097021 0.64084494E+04 0.26713531E+06 27.827262 26.056779 1.757639 2.139761 0.998268 94.407625 260.743674 0.369835 0.397301 -1.189949 0.059623 -0.046366 0.102836 0.127593 0.007890 -0.052124 0.024493 0.018553 0.097217 -0.057050 -0.014039 0.071089 30.582292 25.185234 -7.759613 2.317660 41.446886 -5.500784 25.114755 0.000001 3 Ag 6.421744 3.444480 1.130719 0.087197 208.097018 0.64084492E+04 0.26713530E+06 27.827262 26.056779 1.757639 2.139761 0.998268 94.407625 260.743671 0.369835 0.397301 -1.189949 0.059623 -0.046366 -0.102836 0.127593 0.007890 0.052124 -0.024493 0.018553 0.097217 -0.057050 -0.014039 0.071089 30.582291 25.185233 -7.759613 -2.317661 41.446885 5.500784 25.114755 0.000001 4 Ag 8.042217 9.264372 9.291219 0.087197 208.097023 0.64084495E+04 0.26713531E+06 27.827262 26.056780 1.757639 2.139761 0.998268 94.407625 260.743674 0.369835 0.397301 -1.189949 -0.059623 0.046366 -0.102836 0.127593 0.007890 -0.052124 0.024493 0.018553 0.097217 -0.057050 -0.014039 0.071089 30.582292 25.185234 -7.759613 2.317661 41.446886 -5.500784 25.114756 0.000001 5 H -0.931988 7.264380 0.031010 0.080190 1.308834 0.96301920E+01 0.98137542E+02 1.911566 1.765652 -0.972684 2.400342 0.997726 3.599916 9.969257 0.495107 1.213966 -0.724862 -0.032821 0.003405 -0.030398 0.044864 0.011531 0.015209 -0.007134 0.010226 -0.013264 -0.022859 0.003425 0.019433 1.975656 1.967161 -0.014841 0.576641 1.559898 -0.083757 2.399910 -0.000001 6 H -1.360142 5.656710 1.610883 0.127223 0.979097 0.68743104E+01 0.63581331E+02 1.498185 1.434581 -0.802791 2.501042 0.999801 3.033020 7.677782 0.589866 1.122671 -0.748587 -0.028109 -0.017605 -0.004399 0.033457 0.009638 0.008604 -0.006390 0.004213 0.003203 -0.016591 0.005726 0.010865 1.516060 1.727143 0.357556 0.069735 1.491862 0.007668 1.329176 -0.000000 7 H 1.802923 6.994952 3.659168 0.131015 1.077431 0.81998359E+01 0.81003348E+02 1.745763 1.687206 -0.858133 2.484379 0.999112 3.392055 9.527985 0.476262 1.301854 -0.705848 0.022567 0.004941 0.026730 0.035329 0.006729 0.014756 -0.003676 0.000205 -0.012573 -0.018568 0.003704 0.014864 1.754208 1.856698 0.002546 0.312459 1.460923 -0.065060 1.945004 -0.000001 8 H 2.109223 8.583559 2.043389 0.093701 0.981191 0.68107238E+01 0.65011193E+02 1.701739 1.577052 -1.018528 2.393211 0.996924 3.666645 10.531850 0.468577 1.369400 -0.688603 0.031366 0.032745 0.010650 0.046578 0.010123 0.005677 -0.006764 -0.001797 0.002284 -0.015324 0.005300 0.010024 1.768394 2.003410 0.534540 0.045052 1.923752 0.005421 1.378020 -0.000001 9 H -0.745011 4.444286 3.525336 0.142923 1.101742 0.86454341E+01 0.85721735E+02 1.720540 1.685301 -0.882068 2.472205 0.998656 3.281374 8.951111 0.501421 1.231967 -0.722505 -0.023462 -0.015042 -0.011739 0.030241 0.004792 0.001195 0.003811 0.001301 -0.019228 -0.007840 -0.000984 0.008824 1.733267 1.953250 0.281014 -0.049744 1.689402 -0.021219 1.557148 0.000000 10 H 0.800075 4.409972 3.766887 0.150330 1.003591 0.74685545E+01 0.72140550E+02 1.677047 1.612517 -0.818356 2.507050 0.998949 3.308250 9.215607 0.485691 1.305580 -0.704715 0.024487 -0.019589 -0.005593 0.031853 -0.006391 0.003845 0.006049 0.000215 -0.021506 -0.012394 0.002252 0.010142 1.709438 2.000416 -0.374635 -0.161464 1.651142 -0.044197 1.476757 -0.000000 11 H -2.502350 5.518184 4.907725 0.133148 1.025274 0.80507612E+01 0.79398848E+02 1.708698 1.680433 -0.925362 2.443496 0.997814 3.484496 9.873502 0.472163 1.315336 -0.701974 -0.016630 -0.014493 -0.014446 0.026368 0.004119 0.003642 0.006011 -0.002570 0.004762 -0.005378 -0.004254 0.009632 1.716975 1.698899 0.225227 0.019785 1.725429 0.187410 1.726597 -0.000001 12 H -1.977805 6.996223 5.023604 0.158587 0.924833 0.68918824E+01 0.66365078E+02 1.682402 1.622875 -1.188096 2.341535 0.994616 3.586886 10.546072 0.443854 1.433058 -0.676885 -0.003078 0.032240 -0.012120 0.034580 -0.000414 0.000983 -0.001905 -0.006580 0.002005 -0.003839 -0.000288 0.004127 1.715696 1.414521 0.047799 -0.126989 2.061623 -0.362308 1.670943 -0.000001 13 H -1.512200 7.889655 7.297119 0.135846 1.021295 0.77679257E+01 0.76415798E+02 1.742225 1.685275 -1.090761 2.383004 0.996437 3.516363 10.161751 0.454109 1.371096 -0.690287 0.022021 0.026057 -0.015909 0.037642 0.012083 -0.004337 0.004958 -0.007881 0.007040 -0.016125 0.004316 0.011809 1.763157 1.678786 0.288160 -0.218623 1.884117 -0.197309 1.726569 -0.000001 14 H 8.852953 3.820281 6.918472 0.150355 1.030220 0.80389448E+01 0.78783223E+02 1.687533 1.660852 -0.773630 2.531064 0.999307 3.264716 9.044151 0.485711 1.286749 -0.710052 -0.029326 -0.007493 0.016199 0.034330 0.009051 -0.003773 -0.000575 0.011499 -0.004785 -0.010142 -0.002298 0.012440 1.691886 1.941723 0.146693 -0.061283 1.579650 -0.111164 1.554284 -0.000000 15 H 9.642658 4.317197 5.661755 0.132032 1.090870 0.84021560E+01 0.84048076E+02 1.801026 1.731368 -1.032148 2.392146 0.996474 3.618466 10.444917 0.457667 1.337886 -0.696553 -0.002219 0.011012 -0.027250 0.029474 0.000128 0.001768 -0.002269 0.000928 0.034009 -0.006528 -0.005276 0.011804 1.840550 1.636450 -0.003276 0.165493 1.606495 -0.233498 2.278706 -0.000001 16 H 9.420637 1.732217 8.366145 0.158355 1.047871 0.81108219E+01 0.79291561E+02 1.685161 1.652579 -0.709018 2.569135 0.999811 3.138275 8.550994 0.496196 1.262674 -0.716770 -0.033456 -0.011318 0.007464 0.036099 0.006276 0.002052 0.000653 0.012322 -0.028311 -0.009642 -0.004069 0.013712 1.689744 2.077745 0.071014 0.028251 1.553664 -0.009588 1.437822 0.000001 17 H 10.540003 2.620565 9.027145 0.140661 0.901231 0.67308192E+01 0.64719263E+02 1.672053 1.615758 -1.359638 2.244222 0.992548 3.815917 11.375297 0.437950 1.454507 -0.671383 0.004946 0.016617 0.026509 0.031675 0.000637 0.005625 0.003010 0.000425 -0.008118 -0.007154 0.000703 0.006451 1.711534 1.429457 0.011444 0.056034 2.005726 0.313589 1.699420 -0.000001 18 H 4.363071 12.234812 7.212250 0.139756 1.134636 0.84434049E+01 0.83895556E+02 1.793643 1.699978 -1.109082 2.372793 0.996948 3.413463 9.568789 0.480269 1.283512 -0.709425 -0.028023 -0.003248 -0.026079 0.038419 -0.003791 0.011400 0.006812 0.010659 -0.026679 -0.017859 0.002665 0.015194 1.817096 1.877631 0.008285 0.484124 1.601195 0.154635 1.972462 0.000000 19 H 12.369922 1.458976 10.073321 0.143362 0.915457 0.64783546E+01 0.61154244E+02 1.641103 1.554472 -1.077192 2.394706 0.996830 3.437921 9.864437 0.463887 1.398725 -0.684021 0.006209 0.027913 0.023529 0.037031 -0.000995 0.009095 0.004827 -0.012575 -0.005257 -0.013583 0.003555 0.010028 1.687831 1.449388 0.048072 0.082105 2.035818 0.405282 1.578287 -0.000000 20 H 7.628579 12.262771 10.396477 0.095531 1.327531 0.10141791E+02 0.10572739E+03 2.010303 1.875941 -1.072524 2.367972 0.996243 3.708130 10.723906 0.451521 1.301232 -0.705449 0.031317 0.006105 0.034898 0.047285 -0.004606 0.012865 0.004563 -0.004497 0.013795 -0.016171 0.002399 0.013772 2.047089 2.248351 -0.026167 0.615619 1.730658 0.035938 2.162259 -0.000001 21 H 5.651006 10.385674 7.618643 0.093449 1.275208 0.91556551E+01 0.93447315E+02 1.979558 1.794343 -1.217130 2.299031 0.994434 3.777154 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0.81998359E+01 0.81003348E+02 1.745763 1.687206 -0.858133 2.484379 0.999112 3.392055 9.527985 0.476262 1.301854 -0.705848 -0.022567 -0.004941 0.026730 0.035329 0.006729 -0.014756 0.003676 0.000205 -0.012573 -0.018568 0.003704 0.014864 1.754208 1.856698 0.002546 -0.312459 1.460923 0.065060 1.945004 -0.000001 25 H -1.272262 4.125293 10.203889 0.093701 0.981192 0.68107246E+01 0.65011201E+02 1.701739 1.577052 -1.018528 2.393211 0.996924 3.666645 10.531849 0.468577 1.369399 -0.688603 -0.031366 -0.032745 0.010650 0.046578 0.010123 -0.005677 0.006764 -0.001797 0.002284 -0.015324 0.005300 0.010024 1.768394 2.003410 0.534540 -0.045052 1.923752 -0.005421 1.378020 -0.000001 26 H 1.581972 8.264566 11.685836 0.142923 1.101742 0.86454338E+01 0.85721729E+02 1.720540 1.685300 -0.882068 2.472205 0.998656 3.281374 8.951110 0.501421 1.231967 -0.722505 0.023462 0.015042 -0.011739 0.030241 0.004792 -0.001195 -0.003811 0.001301 -0.019228 -0.007840 -0.000984 0.008824 1.733267 1.953250 0.281014 0.049744 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0.83895556E+02 1.793643 1.699978 -1.109082 2.372793 0.996948 3.413463 9.568789 0.480269 1.283512 -0.709425 0.028023 0.003248 -0.026079 0.038419 -0.003791 -0.011400 -0.006812 0.010659 -0.026679 -0.017859 0.002665 0.015194 1.817096 1.877631 0.008285 -0.484124 1.601195 -0.154635 1.972462 0.000000 36 H 2.094039 11.249876 1.912821 0.143362 0.915458 0.64783588E+01 0.61154289E+02 1.641103 1.554472 -1.077192 2.394706 0.996830 3.437922 9.864438 0.463887 1.398724 -0.684021 -0.006209 -0.027913 0.023529 0.037031 -0.000995 -0.009095 -0.004827 -0.012575 -0.005257 -0.013583 0.003555 0.010028 1.687831 1.449388 0.048072 -0.082105 2.035818 -0.405282 1.578287 -0.000000 37 H 6.835382 0.446081 2.235977 0.095531 1.327531 0.10141791E+02 0.10572739E+03 2.010303 1.875941 -1.072524 2.367972 0.996243 3.708130 10.723906 0.451521 1.301232 -0.705449 -0.031317 -0.006105 0.034898 0.047285 -0.004606 -0.012865 -0.004563 -0.004497 0.013795 -0.016171 0.002399 0.013772 2.047089 2.248351 -0.026167 -0.615619 1.730658 -0.035938 2.162259 -0.000001 38 H 8.812955 2.323178 15.779143 0.093450 1.275208 0.91556558E+01 0.93447324E+02 1.979558 1.794343 -1.217130 2.299031 0.994434 3.777154 10.964953 0.455068 1.318720 -0.700011 0.010526 0.034933 -0.030255 0.047397 0.001558 -0.011366 -0.005805 -0.006973 -0.014763 -0.015094 0.002572 0.012522 2.089277 1.568310 0.063438 -0.133749 2.693412 -0.685680 2.006109 -0.000000 39 H 8.582449 5.444472 -0.031010 0.080190 1.308834 0.96301889E+01 0.98137496E+02 1.911565 1.765651 -0.972684 2.400342 0.997726 3.599916 9.969254 0.495108 1.213965 -0.724862 0.032821 -0.003405 0.030398 0.044864 0.011531 0.015209 -0.007134 0.010226 -0.013264 -0.022859 0.003425 0.019433 1.975655 1.967160 -0.014841 0.576641 1.559897 -0.083757 2.399908 -0.000001 40 H 9.010603 7.052142 14.710117 0.127224 0.979096 0.68743055E+01 0.63581274E+02 1.498184 1.434580 -0.802791 2.501042 0.999801 3.033019 7.677779 0.589866 1.122670 -0.748587 0.028109 0.017605 0.004399 0.033457 0.009638 0.008604 -0.006390 0.004213 0.003203 -0.016591 0.005726 0.010865 1.516059 1.727142 0.357555 0.069735 1.491861 0.007668 1.329175 -0.000000 41 H 5.847538 5.713900 12.661832 0.131015 1.077431 0.81998357E+01 0.81003348E+02 1.745763 1.687206 -0.858133 2.484379 0.999112 3.392055 9.527986 0.476262 1.301855 -0.705848 -0.022567 -0.004941 -0.026730 0.035329 0.006729 0.014756 -0.003676 0.000205 -0.012573 -0.018568 0.003704 0.014864 1.754208 1.856698 0.002546 0.312459 1.460923 -0.065060 1.945004 -0.000001 42 H 5.541238 4.125293 14.277611 0.093701 0.981191 0.68107238E+01 0.65011193E+02 1.701739 1.577052 -1.018528 2.393211 0.996924 3.666645 10.531850 0.468577 1.369400 -0.688603 -0.031366 -0.032745 -0.010650 0.046578 0.010123 0.005677 -0.006764 -0.001797 0.002284 -0.015324 0.005300 0.010024 1.768394 2.003410 0.534540 0.045052 1.923752 0.005421 1.378020 -0.000001 43 H 8.395472 8.264566 12.795664 0.142923 1.101742 0.86454338E+01 0.85721729E+02 1.720540 1.685300 -0.882068 2.472205 0.998656 3.281374 8.951110 0.501421 1.231967 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1.682402 1.622875 -1.188096 2.341535 0.994616 3.586886 10.546072 0.443854 1.433058 -0.676885 0.003078 -0.032240 0.012120 0.034580 -0.000414 0.000983 -0.001905 -0.006580 0.002005 -0.003839 -0.000288 0.004127 1.715696 1.414521 0.047799 -0.126989 2.061623 -0.362308 1.670943 -0.000001 47 H 9.162661 4.819197 9.023881 0.135846 1.021295 0.77679252E+01 0.76415794E+02 1.742225 1.685276 -1.090761 2.383004 0.996437 3.516363 10.161752 0.454109 1.371097 -0.690287 -0.022021 -0.026057 0.015909 0.037642 0.012083 -0.004337 0.004958 -0.007881 0.007040 -0.016125 0.004316 0.011809 1.763158 1.678786 0.288160 -0.218623 1.884117 -0.197309 1.726569 -0.000001 48 H -1.202492 8.888571 9.402528 0.150355 1.030221 0.80389489E+01 0.78783270E+02 1.687533 1.660852 -0.773630 2.531064 0.999307 3.264717 9.044153 0.485711 1.286749 -0.710052 0.029326 0.007493 -0.016199 0.034330 0.009051 -0.003773 -0.000575 0.011499 -0.004785 -0.010142 -0.002298 0.012440 1.691886 1.941723 0.146693 -0.061283 1.579650 -0.111164 1.554284 -0.000000 49 H -1.992197 8.391655 10.659245 0.132032 1.090870 0.84021560E+01 0.84048076E+02 1.801026 1.731368 -1.032148 2.392146 0.996474 3.618466 10.444917 0.457667 1.337886 -0.696553 0.002219 -0.011012 0.027250 0.029474 0.000128 0.001768 -0.002269 0.000928 0.034009 -0.006528 -0.005276 0.011804 1.840550 1.636450 -0.003276 0.165493 1.606495 -0.233498 2.278706 -0.000001 50 H -1.770176 10.976635 7.954855 0.158355 1.047871 0.81108236E+01 0.79291585E+02 1.685162 1.652580 -0.709018 2.569135 0.999811 3.138275 8.550995 0.496195 1.262674 -0.716770 0.033456 0.011318 -0.007464 0.036099 0.006276 0.002052 0.000653 0.012322 -0.028311 -0.009642 -0.004069 0.013712 1.689744 2.077745 0.071014 0.028251 1.553665 -0.009588 1.437822 0.000001 51 H -2.889542 10.088287 7.293855 0.140661 0.901231 0.67308192E+01 0.64719263E+02 1.672053 1.615758 -1.359638 2.244222 0.992548 3.815917 11.375297 0.437950 1.454507 -0.671383 -0.004946 -0.016617 -0.026509 0.031675 0.000637 0.005625 0.003010 0.000425 -0.008118 -0.007154 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2.544345 0.999492 21.033204 48.208174 0.892865 0.340071 -1.172084 -0.053475 -0.019991 0.019031 0.060178 0.019441 -0.016315 -0.010589 0.028047 -0.021940 -0.020982 -0.015256 0.036237 5.928947 6.835110 1.583353 -2.229228 5.082993 -1.347611 5.868738 -0.000000 170 F 9.269752 1.261989 11.114601 -0.434518 17.383523 0.26636112E+03 0.53069701E+04 5.119163 4.913160 0.692903 2.393555 0.998530 21.354799 49.106793 0.904582 0.339846 -1.168879 -0.000735 -0.034215 -0.047485 0.058533 -0.000094 -0.004711 0.024304 -0.008347 0.057862 -0.021170 -0.013356 0.034526 5.181166 4.218418 -0.226837 -1.003476 5.276634 1.336929 6.048445 -0.000000 171 F 9.204740 3.564833 13.268973 -0.446118 18.683557 0.29335153E+03 0.59765103E+04 5.366966 5.160801 0.729512 2.401819 0.998575 21.509633 49.718858 0.883018 0.340469 -1.170488 -0.003550 0.032031 0.037805 0.049677 -0.009075 -0.004921 0.013721 -0.012175 0.026257 -0.015603 -0.006578 0.022181 5.433350 4.334188 -0.522705 -0.916813 6.056781 1.212935 5.909080 -0.000000 172 F 10.519953 3.092064 11.534704 -0.444861 20.439510 0.30319406E+03 0.62066725E+04 5.735087 5.226399 1.194678 2.575529 0.999298 21.204265 48.577725 0.885630 0.337844 -1.176824 0.043349 0.013906 -0.010881 0.046807 0.015873 -0.017560 -0.009598 0.021330 -0.023817 -0.017759 -0.015140 0.032899 6.189735 7.206338 1.423197 -2.350091 5.392310 -1.106831 5.970557 -0.000001 173 F 1.508683 3.230590 13.234699 -0.444209 17.175857 0.26919681E+03 0.53780481E+04 5.062936 4.937697 0.931364 2.471181 0.999210 21.432982 49.364363 0.902695 0.339633 -1.168984 -0.037569 0.020125 0.033162 0.054002 -0.005628 -0.009829 0.013409 -0.000845 0.013696 -0.012920 -0.007636 0.020556 5.086422 4.786027 -0.693215 -0.251519 5.179853 1.208482 5.293387 -0.000001 174 F 3.396689 1.626733 11.326774 -0.425910 17.376526 0.26550299E+03 0.52837907E+04 5.117198 4.905313 0.804882 2.436044 0.999099 21.174297 48.609111 0.905596 0.339856 -1.169272 0.044889 -0.018905 -0.042795 0.064837 -0.012346 -0.014123 0.012739 0.024895 0.051204 -0.027222 -0.004604 0.031827 5.170208 4.752065 -0.662113 -0.355830 4.913534 1.489298 5.845026 -0.000001 175 F 1.164110 1.743654 11.607495 -0.424456 19.245009 0.28314940E+03 0.57117187E+04 5.526433 5.067301 1.095717 2.544345 0.999492 21.033203 48.208171 0.892865 0.340071 -1.172084 -0.053475 -0.019991 -0.019031 0.060178 0.019441 0.016315 0.010589 0.028047 -0.021940 -0.020982 -0.015256 0.036237 5.928947 6.835110 1.583352 2.229228 5.082993 1.347611 5.868738 -0.000000 176 F 2.456252 1.261989 13.366899 -0.434518 17.383532 0.26636130E+03 0.53069746E+04 5.119166 4.913162 0.692902 2.393555 0.998530 21.354801 49.106805 0.904582 0.339846 -1.168879 -0.000735 -0.034215 0.047485 0.058533 -0.000094 0.004711 -0.024304 -0.008347 0.057862 -0.021170 -0.013356 0.034526 5.181168 4.218420 -0.226838 1.003476 5.276637 -1.336930 6.048448 0.000000 177 F 2.391240 3.564833 11.212527 -0.446118 18.683558 0.29335155E+03 0.59765108E+04 5.366966 5.160801 0.729512 2.401819 0.998575 21.509633 49.718859 0.883018 0.340469 -1.170487 -0.003550 0.032031 -0.037805 0.049677 -0.009075 0.004921 -0.013721 -0.012175 0.026257 -0.015603 -0.006578 0.022181 5.433350 4.334188 -0.522705 0.916813 6.056781 -1.212935 5.909081 -0.000000 178 F 3.706453 3.092064 12.946796 -0.444861 20.439510 0.30319406E+03 0.62066725E+04 5.735087 5.226399 1.194678 2.575529 0.999298 21.204264 48.577724 0.885630 0.337844 -1.176824 0.043349 0.013906 0.010881 0.046807 0.015873 0.017560 0.009598 0.021330 -0.023816 -0.017759 -0.015140 0.032899 6.189735 7.206338 1.423197 2.350091 5.392311 1.106831 5.970557 -0.000001 179 F -0.671722 9.478262 5.074199 -0.444209 17.175861 0.26919689E+03 0.53780502E+04 5.062937 4.937698 0.931363 2.471181 0.999210 21.432983 49.364369 0.902695 0.339633 -1.168984 0.037569 -0.020125 0.033162 0.054002 -0.005628 0.009828 -0.013409 -0.000845 0.013696 -0.012920 -0.007636 0.020556 5.086424 4.786028 -0.693215 0.251519 5.179854 -1.208482 5.293389 -0.000001 180 F -2.559728 11.082119 3.166274 -0.425910 17.376529 0.26550305E+03 0.52837921E+04 5.117199 4.905314 0.804881 2.436044 0.999099 21.174297 48.609114 0.905596 0.339856 -1.169272 -0.044889 0.018905 -0.042795 0.064837 -0.012346 0.014123 -0.012739 0.024895 0.051204 -0.027222 -0.004604 0.031827 5.170209 4.752065 -0.662113 0.355830 4.913535 -1.489298 5.845027 -0.000001 181 F -0.327149 10.965198 3.446995 -0.424456 19.245013 0.28314946E+03 0.57117202E+04 5.526434 5.067302 1.095717 2.544345 0.999492 21.033203 48.208174 0.892865 0.340071 -1.172084 0.053475 0.019991 -0.019031 0.060178 0.019441 -0.016315 -0.010589 0.028047 -0.021940 -0.020982 -0.015256 0.036237 5.928948 6.835111 1.583353 -2.229229 5.082994 -1.347611 5.868739 -0.000001 182 F -1.619291 11.446863 5.206399 -0.434518 17.383530 0.26636126E+03 0.53069737E+04 5.119165 4.913161 0.692902 2.393555 0.998530 21.354801 49.106803 0.904582 0.339846 -1.168879 0.000735 0.034215 0.047485 0.058533 -0.000094 -0.004711 0.024304 -0.008347 0.057862 -0.021170 -0.013356 0.034526 5.181168 4.218420 -0.226837 -1.003476 5.276636 1.336930 6.048447 0.000000 183 F -1.554279 9.144019 3.052027 -0.446118 18.683558 0.29335155E+03 0.59765108E+04 5.366966 5.160801 0.729512 2.401819 0.998575 21.509633 49.718859 0.883018 0.340469 -1.170487 0.003550 -0.032031 -0.037805 0.049677 -0.009075 -0.004921 0.013721 -0.012175 0.026257 -0.015603 -0.006578 0.022181 5.433350 4.334188 -0.522705 -0.916813 6.056781 1.212935 5.909081 -0.000000 184 F -2.869492 9.616788 4.786296 -0.444861 20.439512 0.30319410E+03 0.62066737E+04 5.735088 5.226400 1.194678 2.575529 0.999298 21.204264 48.577726 0.885630 0.337844 -1.176824 -0.043349 -0.013906 0.010881 0.046807 0.015873 -0.017560 -0.009598 0.021330 -0.023816 -0.017759 -0.015140 0.032899 6.189736 7.206339 1.423197 -2.350092 5.392311 -1.106831 5.970558 -0.000001 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is -0.000054 The total net atomic charge of the unit cell is 0.000012 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= 69746 The rms potential error without charges in kcal/mol is= 8.64755 The rms potential error with partial charges in kcal/mol is= 2.04784 The RRMSE value at monopole order= 0.23681 The rms potential error with partial charges and cloud penetration in kcal/mol is= 2.06367 The RRMSE value at monopole order with cloud penetration is= 0.23864 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.68643 The RRMSE value at dipole order= 0.07938 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.69062 The RRMSE value at dipole order with cloud penetration= 0.07986 ****************************************************** 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.