130 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 9.105000 0.000000 0.000000 }, { 0.000000 17.492000 0.000000 }, { 0.000000 0.000000 17.492000 }] Cu 3.779759 16.727250 9.510750 0.875792 Cu 3.779759 9.510750 16.727250 0.875613 Cu 3.779759 16.727250 16.727250 0.875849 Cu 3.779759 9.510750 9.510750 0.875643 Cu 5.325241 0.764750 0.764750 0.875839 Cu 5.325241 7.981250 7.981250 0.875667 Cu 5.325241 0.764750 7.981250 0.875824 Cu 5.325241 7.981250 0.764750 0.876090 Si 0.000000 13.119000 4.373000 0.664747 Si 0.000000 4.373000 13.119000 0.664747 H 7.831210 15.127082 6.092464 0.115137 H 7.831210 11.110918 2.653536 0.115129 H 7.831210 2.653536 15.127082 0.115131 H 7.831210 6.092464 11.110918 0.115132 H 1.273789 2.364918 14.838464 0.115128 H 1.273789 6.381082 11.399536 0.115136 H 1.273789 14.838464 6.381082 0.115130 H 1.273789 11.399536 2.364918 0.115137 H 1.273789 2.364918 11.399536 0.115136 H 1.273789 6.381082 14.838464 0.115132 H 1.273789 14.838464 2.364918 0.115137 H 1.273789 11.399536 6.381082 0.115129 H 7.831210 15.127082 2.653536 0.115127 H 7.831210 11.110918 6.092464 0.115140 H 7.831210 2.653536 11.110918 0.115129 H 7.831210 6.092464 15.127082 0.115133 H 5.557692 13.119000 8.707518 0.132657 H 5.557692 13.119000 0.038482 0.132673 H 5.557692 0.038482 13.119000 0.132662 H 5.557692 8.707518 13.119000 0.132663 H 3.547308 4.373000 17.453518 0.132668 H 3.547308 4.373000 8.784482 0.132664 H 3.547308 17.453518 4.373000 0.132662 H 3.547308 8.784482 4.373000 0.132672 C 7.528924 14.318077 6.438805 -0.078967 C 6.602946 14.320700 7.481328 -0.009237 C 5.998374 15.576626 8.018333 0.606869 C 7.528924 11.919923 2.307195 -0.078986 C 6.602946 11.917300 1.264672 -0.009250 C 5.998374 10.661374 0.727667 0.606886 C 7.528924 2.307195 14.318077 -0.078968 C 6.602946 1.264672 14.320700 -0.009233 C 5.998374 0.727667 15.576626 0.606863 C 7.528924 6.438805 11.919923 -0.078974 C 6.602946 7.481328 11.917300 -0.009242 C 5.998374 8.018333 10.661374 0.606853 C 1.576076 3.173923 15.184805 -0.078972 C 2.502054 3.171300 16.227328 -0.009234 C 3.106626 1.915374 16.764333 0.606872 C 1.576076 5.572077 11.053195 -0.078960 C 2.502054 5.574700 10.010672 -0.009226 C 3.106626 6.830626 9.473667 0.606843 C 1.576076 15.184805 5.572077 -0.078974 C 2.502054 16.227328 5.574700 -0.009242 C 3.106626 16.764333 6.830626 0.606869 C 1.576076 11.053195 3.173923 -0.078967 C 2.502054 10.010672 3.171300 -0.009254 C 3.106626 9.473667 1.915374 0.606884 C 1.576076 3.173923 11.053195 -0.078967 C 2.502054 3.171300 10.010672 -0.009238 C 3.106626 1.915374 9.473667 0.606868 C 1.576076 5.572077 15.184805 -0.078970 C 2.502054 5.574700 16.227328 -0.009257 C 3.106626 6.830626 16.764333 0.606884 C 1.576076 15.184805 3.173923 -0.078965 C 2.502054 16.227328 3.171300 -0.009230 C 3.106626 16.764333 1.915374 0.606863 C 1.576076 11.053195 5.572077 -0.078969 C 2.502054 10.010672 5.574700 -0.009231 C 3.106626 9.473667 6.830626 0.606852 C 7.528924 14.318077 2.307195 -0.078974 C 6.602946 14.320700 1.264672 -0.009242 C 5.998374 15.576626 0.727667 0.606873 C 7.528924 11.919923 6.438805 -0.078963 C 6.602946 11.917300 7.481328 -0.009226 C 5.998374 10.661374 8.018333 0.606844 C 7.528924 2.307195 11.919923 -0.078976 C 6.602946 1.264672 11.917300 -0.009245 C 5.998374 0.727667 10.661374 0.606870 C 7.528924 6.438805 14.318077 -0.078981 C 6.602946 7.481328 14.320700 -0.009249 C 5.998374 8.018333 15.576626 0.606883 C 8.007847 13.119000 5.903550 -0.202281 C 6.161354 13.119000 7.999092 -0.105419 C 8.007847 13.119000 2.842450 -0.202287 C 6.161354 13.119000 0.746908 -0.105415 C 8.007847 2.842450 13.119000 -0.202290 C 6.161354 0.746908 13.119000 -0.105407 C 8.007847 5.903550 13.119000 -0.202282 C 6.161354 7.999092 13.119000 -0.105431 C 1.097152 4.373000 14.649550 -0.202296 C 2.943646 4.373000 16.745092 -0.105442 C 1.097152 4.373000 11.588450 -0.202284 C 2.943646 4.373000 9.492908 -0.105418 C 1.097152 14.649550 4.373000 -0.202290 C 2.943646 16.745092 4.373000 -0.105403 C 1.097152 11.588450 4.373000 -0.202293 C 2.943646 9.492908 4.373000 -0.105456 O 5.088785 15.431442 8.854625 -0.542790 O 6.414473 16.669876 7.565290 -0.524441 O 5.088785 10.806558 17.383375 -0.542789 O 6.414473 9.568124 1.180710 -0.524481 O 5.088785 17.383375 15.431442 -0.542810 O 6.414473 1.180710 16.669876 -0.524456 O 5.088785 8.854625 10.806558 -0.542725 O 6.414473 7.565290 9.568124 -0.524510 O 4.016215 2.060558 0.108625 -0.542795 O 2.690527 0.822124 16.311290 -0.524544 O 4.016215 6.685442 8.637375 -0.542782 O 2.690527 7.923876 9.926710 -0.524396 O 4.016215 0.108625 6.685442 -0.542809 O 2.690527 16.311290 7.923876 -0.524434 O 4.016215 8.637375 2.060558 -0.542732 O 2.690527 9.926710 0.822124 -0.524541 O 4.016215 2.060558 8.637375 -0.542806 O 2.690527 0.822124 9.926710 -0.524435 O 4.016215 6.685442 0.108625 -0.542731 O 2.690527 7.923876 16.311290 -0.524542 O 4.016215 0.108625 2.060558 -0.542819 O 2.690527 16.311290 0.822124 -0.524450 O 4.016215 8.637375 6.685442 -0.542758 O 2.690527 9.926710 7.923876 -0.524493 O 5.088785 15.431442 17.383375 -0.542780 O 6.414473 16.669876 1.180710 -0.524549 O 5.088785 10.806558 8.854625 -0.542752 O 6.414473 9.568124 7.565290 -0.524417 O 5.088785 17.383375 10.806558 -0.542798 O 6.414473 1.180710 9.568124 -0.524444 O 5.088785 8.854625 15.431442 -0.542782 O 6.414473 7.565290 16.669876 -0.524479 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 Cu 3.779759 16.727250 9.510750 0.875792 47.556662 0.72103256E+03 0.18023782E+05 11.437233 9.267880 1.137397 2.298882 0.996996 39.443304 94.514849 0.548501 0.446722 -1.116058 -0.063796 -0.087671 0.087670 0.139435 -0.059112 0.059112 0.062210 -0.001339 0.001340 -0.120293 0.057637 0.062656 14.307360 12.798199 -2.217973 2.217899 15.062077 6.530583 15.061802 -0.653726 2 Cu 3.779759 9.510750 16.727250 0.875613 47.563680 0.72116265E+03 0.18027960E+05 11.438683 9.269017 1.136809 2.298682 0.996993 39.444818 94.522840 0.548438 0.446751 -1.116033 -0.063865 0.087718 -0.087720 0.139528 0.059057 -0.059057 0.062165 -0.001308 0.001306 -0.120190 0.057589 0.062601 14.309244 12.799774 2.218194 -2.218271 15.063843 6.531576 15.064116 0.655592 3 Cu 3.779759 16.727250 16.727250 0.875849 47.549834 0.72091553E+03 0.18020040E+05 11.435906 9.266923 1.137579 2.298950 0.996997 39.441870 94.507821 0.548551 0.446702 -1.116075 -0.063810 -0.087654 -0.087675 0.139434 -0.059111 -0.059084 -0.062207 -0.001308 0.001346 -0.120272 0.057626 0.062646 14.305534 12.796658 -2.217649 -2.217613 15.059992 -6.529563 15.059951 0.654082 4 Cu 3.779759 9.510750 9.510750 0.875643 47.573016 0.72131696E+03 0.18032891E+05 11.440477 9.270263 1.136783 2.298670 0.996993 39.446417 94.531346 0.548375 0.446775 -1.116011 -0.063811 0.087671 0.087652 0.139431 0.059095 0.059121 -0.062220 -0.001318 0.001282 -0.120295 0.057639 0.062656 14.311773 12.801998 2.218645 2.218692 15.066637 -6.532977 15.066683 0.652961 5 Cu 5.325241 0.764750 0.764750 0.875839 47.550154 0.72092195E+03 0.18020236E+05 11.435922 9.266939 1.137555 2.298936 0.996997 39.442185 94.508571 0.548553 0.446700 -1.116077 0.063805 0.087647 0.087667 0.139422 -0.059123 -0.059095 -0.062225 -0.001295 0.001340 -0.120299 0.057639 0.062660 14.305548 12.796669 -2.217672 -2.217593 15.059991 -6.529568 15.059985 -0.653950 6 Cu 5.325241 7.981250 7.981250 0.875667 47.568508 0.72124283E+03 0.18030495E+05 11.439479 9.269560 1.136940 2.298709 0.996994 39.446125 94.527872 0.548418 0.446754 -1.116029 0.063793 -0.087654 -0.087634 0.139400 0.059116 0.059145 -0.062247 -0.001309 0.001263 -0.120343 0.057663 0.062680 14.310375 12.800835 2.218393 2.218468 15.065140 -6.532173 15.065151 -0.652946 7 Cu 5.325241 0.764750 7.981250 0.875824 47.552199 0.72096030E+03 0.18021462E+05 11.436317 9.267251 1.137472 2.298906 0.996997 39.442677 94.510925 0.548537 0.446706 -1.116071 0.063789 0.087662 -0.087662 0.139422 -0.059109 0.059108 0.062207 -0.001338 0.001342 -0.120287 0.057633 0.062654 14.306056 12.797111 -2.217746 2.217676 15.060659 6.529813 15.060399 0.653882 8 Cu 5.325241 7.981250 0.764750 0.876090 47.540995 0.72075036E+03 0.18014770E+05 11.434217 9.265602 1.138395 2.299228 0.997000 39.439249 94.496666 0.548616 0.446677 -1.116098 0.063794 -0.087623 0.087623 0.139375 0.059168 -0.059170 0.062320 -0.001252 0.001249 -0.120443 0.057706 0.062737 14.303350 12.794831 2.217262 -2.217336 15.057474 6.528395 15.057746 -0.655290 9 Si 0.000000 13.119000 4.373000 0.664747 129.360250 0.24687816E+04 0.86924924E+05 20.092430 15.266877 0.279204 1.847062 0.997002 54.324930 173.125543 0.491355 0.354037 -1.142339 0.000003 -0.000006 -0.000010 0.000012 -0.000013 0.000010 -0.000005 -0.031901 0.031909 -0.021268 0.010629 0.010639 25.925645 32.837614 -0.000112 -0.000013 22.469660 -0.000074 22.469663 0.000017 10 Si 0.000000 4.373000 13.119000 0.664747 129.360079 0.24687786E+04 0.86924786E+05 20.092412 15.266866 0.279204 1.847062 0.997002 54.324878 173.125324 0.491355 0.354037 -1.142339 0.000002 0.000008 0.000009 0.000012 -0.000009 0.000011 -0.000005 -0.031902 0.031905 -0.021268 0.010629 0.010639 25.925618 32.837582 -0.000025 0.000069 22.469651 -0.000073 22.469623 0.000015 11 H 7.831210 15.127082 6.092464 0.115137 1.135071 0.85215080E+01 0.84620545E+02 1.764088 1.681195 -1.142761 2.338929 0.996448 3.516172 9.760670 0.495902 1.243801 -0.717101 0.011613 0.036560 -0.013548 0.040682 0.004871 -0.001867 -0.006620 -0.016566 -0.005292 -0.008728 -0.004847 0.013575 1.795280 1.746735 0.225070 -0.258660 2.030601 -0.190597 1.608506 0.000280 12 H 7.831210 11.110918 2.653536 0.115129 1.135059 0.85214277E+01 0.84619842E+02 1.764101 1.681208 -1.142764 2.338925 0.996448 3.516207 9.760883 0.495889 1.243832 -0.717094 0.011614 -0.036560 0.013546 0.040682 -0.004871 0.001867 -0.006618 -0.016566 -0.005289 -0.008729 -0.004845 0.013574 1.795294 1.746748 -0.225069 0.258663 2.030616 -0.190596 1.608518 -0.000276 13 H 7.831210 2.653536 15.127082 0.115131 1.135048 0.85213062E+01 0.84618149E+02 1.764077 1.681186 -1.142745 2.338939 0.996448 3.516143 9.760608 0.495898 1.243818 -0.717098 0.011614 0.013548 0.036561 0.040683 0.001867 0.004871 0.006620 -0.005637 0.027497 -0.008728 -0.004847 0.013576 1.795268 1.746723 0.258656 0.225066 1.608496 0.190594 2.030586 -0.000278 14 H 7.831210 6.092464 11.110918 0.115132 1.135066 0.85214992E+01 0.84620718E+02 1.764107 1.681214 -1.142774 2.338921 0.996448 3.516211 9.760900 0.495889 1.243831 -0.717094 0.011614 -0.013545 -0.036560 0.040682 -0.001867 -0.004873 0.006618 -0.005639 0.027487 -0.008729 -0.004844 0.013573 1.795301 1.746756 -0.258665 -0.225069 1.608524 0.190595 2.030621 -0.000270 15 H 1.273789 2.364918 14.838464 0.115128 1.135057 0.85213970E+01 0.84619358E+02 1.764092 1.681200 -1.142769 2.338927 0.996448 3.516177 9.760751 0.495893 1.243825 -0.717096 -0.011613 -0.036562 -0.013546 0.040683 0.004872 0.001868 0.006618 -0.016564 -0.005289 -0.008728 -0.004845 0.013574 1.795284 1.746738 0.225068 0.258660 2.030605 0.190594 1.608509 0.000284 16 H 1.273789 6.381082 11.399536 0.115136 1.134992 0.85208088E+01 0.84612404E+02 1.764062 1.681173 -1.142721 2.338961 0.996449 3.516072 9.760526 0.495881 1.243870 -0.717086 -0.011614 0.036564 0.013550 0.040686 -0.004872 -0.001866 0.006621 -0.016566 -0.005292 -0.008728 -0.004848 0.013576 1.795254 1.746711 -0.225064 -0.258654 2.030568 0.190591 1.608483 0.000289 17 H 1.273789 14.838464 6.381082 0.115130 1.135040 0.85212586E+01 0.84617790E+02 1.764091 1.681199 -1.142741 2.338943 0.996448 3.516155 9.760735 0.495887 1.243843 -0.717092 -0.011613 -0.013550 0.036561 0.040684 0.001867 -0.004871 -0.006620 -0.005636 0.027495 -0.008728 -0.004847 0.013575 1.795283 1.746738 0.258661 -0.225069 1.608509 -0.190595 2.030601 -0.000270 18 H 1.273789 11.399536 2.364918 0.115137 1.135052 0.85213242E+01 0.84618216E+02 1.764064 1.681174 -1.142778 2.338923 0.996448 3.516140 9.760534 0.495906 1.243797 -0.717102 -0.011613 0.013547 -0.036562 0.040684 -0.001868 0.004873 -0.006620 -0.005639 0.027493 -0.008729 -0.004846 0.013576 1.795255 1.746712 -0.258654 0.225064 1.608485 -0.190591 2.030569 0.000287 19 H 1.273789 2.364918 11.399536 0.115136 1.135053 0.85213535E+01 0.84618806E+02 1.764087 1.681194 -1.142748 2.338939 0.996448 3.516157 9.760684 0.495894 1.243823 -0.717096 -0.011613 -0.036561 0.013549 0.040683 0.004871 -0.001867 -0.006620 -0.016566 -0.005293 -0.008728 -0.004847 0.013575 1.795280 1.746734 0.225070 -0.258660 2.030600 -0.190596 1.608505 -0.000273 20 H 1.273789 6.381082 14.838464 0.115132 1.135034 0.85211873E+01 0.84616746E+02 1.764069 1.681180 -1.142770 2.338930 0.996448 3.516133 9.760595 0.495896 1.243826 -0.717096 -0.011613 0.036563 -0.013548 0.040685 -0.004873 0.001868 -0.006620 -0.016565 -0.005288 -0.008729 -0.004847 0.013576 1.795260 1.746717 -0.225063 0.258655 2.030573 -0.190591 1.608491 0.000289 21 H 1.273789 14.838464 2.364918 0.115137 1.135026 0.85210896E+01 0.84615406E+02 1.764050 1.681162 -1.142735 2.338948 0.996448 3.516091 9.760409 0.495903 1.243813 -0.717099 -0.011613 -0.013549 -0.036562 0.040684 0.001867 0.004871 0.006621 -0.005637 0.027498 -0.008728 -0.004848 0.013576 1.795240 1.746695 0.258649 0.225061 1.608471 0.190589 2.030553 0.000281 22 H 1.273789 11.399536 6.381082 0.115129 1.135026 0.85211409E+01 0.84616589E+02 1.764100 1.681207 -1.142754 2.338939 0.996448 3.516160 9.760845 0.495875 1.243872 -0.717086 -0.011614 0.013547 0.036563 0.040685 -0.001867 -0.004873 0.006619 -0.005638 0.027488 -0.008728 -0.004845 0.013574 1.795293 1.746750 -0.258664 -0.225070 1.608517 0.190595 2.030614 0.000293 23 H 7.831210 15.127082 2.653536 0.115127 1.135080 0.85216017E+01 0.84621696E+02 1.764095 1.681203 -1.142785 2.338915 0.996448 3.516204 9.760767 0.495901 1.243800 -0.717101 0.011613 0.036560 0.013545 0.040682 0.004872 0.001868 0.006618 -0.016565 -0.005289 -0.008729 -0.004845 0.013574 1.795287 1.746740 0.225067 0.258660 2.030609 0.190593 1.608512 -0.000279 24 H 7.831210 11.110918 6.092464 0.115140 1.135037 0.85212266E+01 0.84617448E+02 1.764090 1.681198 -1.142745 2.338940 0.996448 3.516153 9.760749 0.495886 1.243846 -0.717091 0.011615 -0.036560 -0.013547 0.040683 -0.004872 -0.001866 0.006620 -0.016565 -0.005289 -0.008729 -0.004846 0.013575 1.795282 1.746739 -0.225069 -0.258661 2.030600 0.190595 1.608508 -0.000268 25 H 7.831210 2.653536 11.110918 0.115129 1.135068 0.85215083E+01 0.84620734E+02 1.764103 1.681210 -1.142760 2.338930 0.996448 3.516191 9.760803 0.495892 1.243823 -0.717096 0.011613 0.013549 -0.036560 0.040682 0.001867 -0.004871 -0.006619 -0.005637 0.027495 -0.008728 -0.004847 0.013575 1.795296 1.746751 0.258664 -0.225071 1.608520 -0.190598 2.030616 0.000285 26 H 7.831210 6.092464 15.127082 0.115133 1.135059 0.85214047E+01 0.84619377E+02 1.764085 1.681192 -1.142753 2.338929 0.996448 3.516185 9.760741 0.495898 1.243812 -0.717098 0.011614 -0.013546 0.036559 0.040681 -0.001867 0.004871 -0.006618 -0.005639 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1.658835 1.589901 -1.163269 2.337451 0.997012 3.321735 8.933747 0.527273 1.199003 -0.727998 0.026754 -0.000001 -0.032682 0.042236 0.000000 -0.008807 0.000001 0.011957 0.029193 -0.010844 -0.004383 0.015227 1.673760 1.617840 0.000001 -0.378929 1.666334 -0.000001 1.737104 0.000005 33 H 3.547308 17.453518 4.373000 0.132662 1.069978 0.79053989E+01 0.76588321E+02 1.658706 1.589782 -1.163261 2.337453 0.997012 3.321618 8.932975 0.527333 1.198899 -0.728023 0.026754 0.032682 -0.000000 0.042236 0.008807 -0.000001 0.000001 -0.008620 -0.032534 -0.010845 -0.004383 0.015227 1.673627 1.617721 0.378891 -0.000000 1.736975 -0.000000 1.666186 -0.000005 34 H 3.547308 8.784482 4.373000 0.132672 1.069953 0.79053214E+01 0.76588688E+02 1.658814 1.589883 -1.163093 2.337543 0.997013 3.321624 8.933554 0.527253 1.199063 -0.727985 0.026753 -0.032682 0.000001 0.042236 -0.008815 -0.000002 0.000001 -0.008620 -0.032551 -0.010850 -0.004387 0.015237 1.673739 1.617819 -0.378918 0.000001 1.737080 -0.000000 1.666316 -0.000402 35 C 7.528924 14.318077 6.438805 -0.078967 33.327029 0.42503462E+03 0.99767481E+04 9.118393 6.962797 -0.064591 1.956091 0.999545 29.280601 85.235706 0.610052 0.427735 -1.052800 -0.009001 -0.030721 0.009808 0.033481 0.016954 0.049946 -0.018458 -0.005278 -0.018342 -0.062157 0.014951 0.047206 10.725619 10.721702 -1.743569 -5.645579 11.189221 2.002183 10.265935 -0.000876 36 C 6.602946 14.320700 7.481328 -0.009237 37.765295 0.40570348E+03 0.92687955E+04 9.662684 6.600604 0.167124 2.068391 0.999351 26.213121 71.583374 0.665735 0.402708 -1.085396 0.014626 -0.033105 -0.014387 0.038947 0.007454 -0.003276 -0.002056 0.000160 0.000304 -0.007610 -0.001401 0.009010 12.525678 10.216482 -3.552313 -5.165461 17.479124 3.081272 9.881429 -0.000346 37 C 5.998374 15.576626 8.018333 0.606869 22.068785 0.24595701E+03 0.50625911E+04 7.328434 5.571750 -0.023011 2.056514 0.999610 21.893522 60.740161 0.628691 0.473321 -1.020964 -0.018007 0.046806 0.028524 0.057695 0.033746 0.081685 -0.009069 0.088709 0.149393 -0.092928 -0.025951 0.118879 8.885708 7.397930 -3.064481 -2.779559 12.625679 2.779143 6.633515 -0.001130 38 C 7.528924 11.919923 2.307195 -0.078986 33.327405 0.42504166E+03 0.99769470E+04 9.118403 6.962816 -0.064611 1.956080 0.999545 29.280903 85.236512 0.610057 0.427730 -1.052804 -0.008998 0.030723 -0.009812 0.033483 -0.016963 -0.049940 -0.018459 -0.005300 -0.018354 -0.062160 0.014966 0.047194 10.725618 10.721646 1.743627 5.645542 11.189264 2.002251 10.265945 0.000792 39 C 6.602946 11.917300 1.264672 -0.009250 37.764966 0.40570305E+03 0.92687651E+04 9.662550 6.600561 0.167026 2.068357 0.999351 26.213154 71.582929 0.665745 0.402703 -1.085402 0.014616 0.033114 0.014379 0.038948 -0.007448 0.003282 -0.002049 0.000181 0.000324 -0.007609 -0.001395 0.009003 12.525414 10.216264 3.552285 5.165325 17.478705 3.081262 9.881275 -0.000557 40 C 5.998374 10.661374 0.727667 0.606886 22.068513 0.24595437E+03 0.50625154E+04 7.328316 5.571684 -0.023041 2.056504 0.999610 21.893411 60.739414 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22.068705 0.24595667E+03 0.50625826E+04 7.328423 5.571756 -0.023039 2.056506 0.999610 21.893474 60.740027 0.628689 0.473322 -1.020963 -0.018009 -0.028524 0.046807 0.057696 -0.081687 0.033746 0.009063 -0.030330 -0.207756 -0.092924 -0.025956 0.118880 8.885655 7.397929 2.779564 -3.064435 6.633528 -2.779122 12.625506 0.001135 44 C 7.528924 6.438805 11.919923 -0.078974 33.327284 0.42503696E+03 0.99768285E+04 9.118484 6.962842 -0.064628 1.956081 0.999544 29.280673 85.236349 0.610046 0.427738 -1.052797 -0.008998 0.009818 0.030721 0.033483 0.049944 -0.016960 0.018453 0.006530 0.017106 -0.062158 0.014956 0.047202 10.725779 10.721854 -5.645679 1.743728 10.266076 -2.002349 11.189406 0.000758 45 C 6.602946 7.481328 11.917300 -0.009242 37.765828 0.40570644E+03 0.92688949E+04 9.662848 6.600673 0.167031 2.068364 0.999351 26.213164 71.583988 0.665724 0.402713 -1.085391 0.014631 -0.014382 0.033102 0.038944 -0.003277 -0.007450 0.002050 -0.000066 -0.000426 -0.007608 -0.001397 0.009005 12.525978 10.216710 -5.165596 3.552601 9.881626 -3.081532 17.479599 -0.000585 46 C 5.998374 8.018333 10.661374 0.606853 22.068723 0.24595471E+03 0.50625424E+04 7.328468 5.571747 -0.023023 2.056511 0.999610 21.893578 60.740717 0.628686 0.473324 -1.020960 -0.018000 0.028524 -0.046818 0.057702 0.081672 -0.033741 0.009063 -0.030323 -0.207768 -0.092917 -0.025949 0.118866 8.885811 7.398040 -2.779644 3.064633 6.633596 -2.779262 12.625795 0.000928 47 C 1.576076 3.173923 15.184805 -0.078972 33.326998 0.42503510E+03 0.99767643E+04 9.118391 6.962807 -0.064653 1.956073 0.999544 29.280594 85.235762 0.610051 0.427735 -1.052800 0.009010 0.030717 0.009811 0.033480 0.016957 -0.049939 0.018452 -0.005292 -0.018359 -0.062153 0.014958 0.047195 10.725607 10.721639 -1.743624 5.645539 11.189255 -2.002250 10.265929 -0.000741 48 C 2.502054 3.171300 16.227328 -0.009234 37.764809 0.40569961E+03 0.92686788E+04 9.662581 6.600568 0.166987 2.068349 0.999351 26.212992 71.582754 0.665738 0.402707 -1.085398 -0.014623 0.033102 -0.014394 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0.167107 2.068384 0.999351 26.213210 71.583752 0.665732 0.402709 -1.085396 -0.014625 -0.033102 0.014391 0.038946 -0.007454 -0.003272 0.002055 0.000157 0.000292 -0.007608 -0.001401 0.009009 12.525870 10.216625 3.552546 -5.165538 17.479453 -3.081480 9.881531 -0.000319 52 C 3.106626 6.830626 9.473667 0.606843 22.068959 0.24595816E+03 0.50626249E+04 7.328474 5.571755 -0.022993 2.056518 0.999610 21.893731 60.740961 0.628691 0.473319 -1.020964 0.018014 0.046810 -0.028523 0.057699 -0.033738 0.081684 0.009055 0.088710 0.149370 -0.092912 -0.025964 0.118876 8.885812 7.398019 3.064614 -2.779616 12.625850 -2.779248 6.633565 -0.001106 53 C 1.576076 15.184805 5.572077 -0.078974 33.326996 0.42503520E+03 0.99767579E+04 9.118346 6.962775 -0.064607 1.956085 0.999545 29.280601 85.235484 0.610057 0.427731 -1.052803 0.009010 0.009801 -0.030719 0.033480 -0.049944 -0.016955 -0.018461 0.006534 0.017094 -0.062158 0.014954 0.047204 10.725551 10.721606 5.645529 1.743611 10.265907 2.002232 11.189141 0.000903 54 C 2.502054 16.227328 5.574700 -0.009242 37.765030 0.40570364E+03 0.92687804E+04 9.662554 6.600559 0.167084 2.068374 0.999351 26.213176 71.582952 0.665746 0.402702 -1.085403 -0.014620 -0.014396 -0.033106 0.038948 0.003274 -0.007454 -0.002056 -0.000075 -0.000388 -0.007610 -0.001399 0.009010 12.525428 10.216316 5.165376 3.552298 9.881325 3.081278 17.478644 0.000356 55 C 3.106626 16.764333 6.830626 0.606869 22.068758 0.24595752E+03 0.50625995E+04 7.328393 5.571737 -0.023035 2.056504 0.999610 21.893541 60.740012 0.628695 0.473317 -1.020967 0.018011 0.028521 0.046805 0.057693 -0.081684 -0.033746 -0.009068 -0.030346 -0.207764 -0.092928 -0.025951 0.118879 8.885612 7.397903 2.779571 3.064438 6.633532 2.779115 12.625400 0.001141 56 C 1.576076 11.053195 3.173923 -0.078967 33.327347 0.42503897E+03 0.99768893E+04 9.118511 6.962878 -0.064700 1.956057 0.999544 29.280725 85.236607 0.610042 0.427740 -1.052796 0.009011 -0.009818 0.030718 0.033484 0.049936 0.016957 -0.018454 0.006527 0.017114 -0.062151 0.014959 0.047192 10.725774 10.721861 -5.645672 -1.743634 10.266079 2.002257 11.189384 -0.000786 57 C 2.502054 10.010672 3.171300 -0.009254 37.766107 0.40571132E+03 0.92690326E+04 9.662859 6.600694 0.167003 2.068350 0.999351 26.213409 71.584717 0.665726 0.402711 -1.085393 -0.014637 0.014404 0.033098 0.038951 -0.003274 0.007453 -0.002058 -0.000068 -0.000384 -0.007607 -0.001404 0.009011 12.525948 10.216655 -5.165543 -3.552463 9.881587 3.081420 17.479603 0.000630 58 C 3.106626 9.473667 1.915374 0.606884 22.068896 0.24595763E+03 0.50626120E+04 7.328485 5.571771 -0.023073 2.056493 0.999610 21.893592 60.740598 0.628687 0.473323 -1.020962 0.018020 -0.028534 -0.046806 0.057703 0.081667 0.033745 -0.009060 -0.030325 -0.207816 -0.092925 -0.025946 0.118871 8.885798 7.397955 -2.779556 -3.064518 6.633540 2.779193 12.625898 -0.000937 59 C 1.576076 3.173923 11.053195 -0.078967 33.327010 0.42503476E+03 0.99767491E+04 9.118373 6.962787 -0.064602 1.956088 0.999545 29.280584 85.235557 0.610054 0.427733 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69.493885 0.752687 0.352954 -1.143696 -0.003159 0.017764 0.013093 0.022293 0.014307 -0.046154 0.012384 -0.043718 -0.021664 -0.063252 0.029492 0.033760 8.101886 6.535586 -1.203351 0.881191 12.086255 -1.238787 5.683818 0.058338 109 O 4.016215 6.685442 8.637375 -0.542782 32.422684 0.49351484E+03 0.11618963E+05 8.098027 6.845778 0.360584 2.155647 0.999163 27.447030 71.525981 0.730571 0.356104 -1.140675 -0.027219 -0.008619 0.004023 0.028833 0.000922 0.014117 -0.013250 0.113911 0.108354 -0.076630 0.024391 0.052239 9.300649 9.609895 3.496493 -3.504960 9.623475 -3.095136 8.668577 -0.049382 110 O 2.690527 7.923876 9.926710 -0.524396 28.817447 0.45461085E+03 0.10481139E+05 7.413271 6.541392 0.444993 2.189216 0.999212 26.983510 69.489405 0.752672 0.352965 -1.143686 -0.003159 -0.017749 -0.013093 0.022281 -0.014290 0.046120 0.012368 -0.043707 -0.021663 -0.063208 0.029479 0.033729 8.101897 6.535595 1.203468 -0.881263 12.086315 -1.238860 5.683780 0.058218 111 O 4.016215 0.108625 6.685442 -0.542809 32.420698 0.49348295E+03 0.11617986E+05 8.097536 6.845437 0.360567 2.155633 0.999163 27.447094 71.524660 0.730611 0.356091 -1.140689 -0.027226 -0.004013 -0.008640 0.028845 -0.014115 0.000921 0.013241 0.002776 -0.225053 -0.076631 0.024393 0.052238 9.299962 9.609236 3.504683 3.496000 8.668154 3.094774 9.622496 0.049447 112 O 2.690527 16.311290 7.923876 -0.524434 28.816547 0.45459697E+03 0.10480717E+05 7.412993 6.541199 0.444950 2.189184 0.999212 26.984001 69.489856 0.752700 0.352955 -1.143696 -0.003160 0.013084 -0.017764 0.022288 -0.046121 -0.014284 -0.012367 -0.011017 0.076381 -0.063204 0.029474 0.033731 8.101507 6.535310 0.881153 1.203277 5.683594 1.238692 12.085616 -0.058198 113 O 4.016215 8.637375 2.060558 -0.542732 32.422468 0.49351608E+03 0.11619012E+05 8.098044 6.845842 0.360579 2.155644 0.999163 27.447152 71.526614 0.730558 0.356110 -1.140669 -0.027250 0.004040 0.008632 0.028868 0.014141 -0.000930 0.013250 0.002776 -0.224974 -0.076608 0.024357 0.052251 9.300615 9.609851 -3.504862 -3.496370 8.668587 3.095086 9.623407 -0.049647 114 O 2.690527 9.926710 0.822124 -0.524541 28.816028 0.45458370E+03 0.10480293E+05 7.412729 6.540939 0.444977 2.189180 0.999212 26.984435 69.489691 0.752747 0.352937 -1.143715 -0.003166 -0.013082 0.017722 0.022254 0.046136 0.014329 -0.012411 -0.011039 0.076496 -0.063262 0.029535 0.033728 8.101265 6.535023 -0.881107 -1.203194 5.683348 1.238629 12.085424 0.058548 115 O 4.016215 2.060558 8.637375 -0.542806 32.421591 0.49349871E+03 0.11618465E+05 8.097750 6.845598 0.360570 2.155635 0.999163 27.447181 71.525524 0.730593 0.356097 -1.140683 -0.027226 0.008640 0.004013 0.028845 -0.000922 0.014117 0.013243 0.113915 0.108359 -0.076631 0.024392 0.052240 9.300248 9.609491 -3.496201 -3.504753 9.622973 3.094919 8.668281 0.049456 116 O 2.690527 0.822124 9.926710 -0.524435 28.816110 0.45458708E+03 0.10480421E+05 7.412880 6.541087 0.444950 2.189182 0.999212 26.983971 69.489336 0.752715 0.352951 -1.143701 -0.003160 0.017765 -0.013086 0.022289 0.014285 0.046121 -0.012369 -0.043700 -0.021670 -0.063205 0.029475 0.033730 8.101418 6.535193 -1.203237 -0.881125 12.085595 1.238647 5.683466 -0.058205 117 O 4.016215 6.685442 0.108625 -0.542731 32.421513 0.49349927E+03 0.11618503E+05 8.097820 6.845675 0.360577 2.155643 0.999163 27.447024 71.525626 0.730576 0.356104 -1.140675 -0.027250 -0.008631 -0.004042 0.028868 0.000930 -0.014140 0.013249 0.113874 0.108324 -0.076607 0.024358 0.052249 9.300315 9.609583 3.496159 3.504786 9.622913 3.094931 8.668448 -0.049658 118 O 2.690527 7.923876 16.311290 -0.524542 28.816677 0.45459776E+03 0.10480712E+05 7.412896 6.541096 0.444977 2.189182 0.999212 26.984491 69.490463 0.752727 0.352943 -1.143708 -0.003165 -0.017721 0.013078 0.022250 -0.014327 -0.046136 -0.012407 -0.043766 -0.021685 -0.063260 0.029531 0.033728 8.101416 6.535191 1.203251 0.881144 12.085541 1.238688 5.683515 0.058551 119 O 4.016215 0.108625 2.060558 -0.542819 32.420600 0.49348149E+03 0.11617941E+05 8.097514 6.845421 0.360553 2.155626 0.999163 27.447136 71.524707 0.730612 0.356091 -1.140690 -0.027220 -0.004020 0.008638 0.028839 -0.014119 -0.000918 -0.013243 0.002773 -0.225055 -0.076632 0.024390 0.052242 9.299935 9.609237 3.504647 -3.495998 8.668081 -3.094757 9.622485 -0.049468 120 O 2.690527 16.311290 0.822124 -0.524450 28.815470 0.45457661E+03 0.10480113E+05 7.412733 6.540988 0.444951 2.189180 0.999212 26.983967 69.488955 0.752725 0.352948 -1.143703 -0.003168 0.013091 0.017763 0.022292 -0.046122 0.014292 0.012369 -0.011019 0.076377 -0.063208 0.029475 0.033733 8.101208 6.535039 0.881089 -1.203130 5.683393 -1.238610 12.085191 0.058240 121 O 4.016215 8.637375 6.685442 -0.542758 32.421872 0.49349925E+03 0.11618498E+05 8.097883 6.845661 0.360675 2.155680 0.999163 27.446623 71.524488 0.730579 0.356103 -1.140677 -0.027230 0.004017 -0.008611 0.028840 0.014109 0.000931 -0.013244 0.002780 -0.224960 -0.076602 0.024386 0.052216 9.300474 9.609716 -3.504909 3.496398 8.668446 -3.095054 9.623260 -0.049418 122 O 2.690527 9.926710 7.923876 -0.524493 28.820341 0.45466754E+03 0.10482791E+05 7.413820 6.541841 0.444886 2.189165 0.999212 26.984796 69.494260 0.752638 0.352970 -1.143680 -0.003151 -0.013096 -0.017750 0.022282 0.046152 -0.014307 0.012384 -0.011029 0.076421 -0.063252 0.029496 0.033756 8.102540 6.536111 -0.881360 1.203680 5.684183 -1.239031 12.087326 0.058316 123 O 5.088785 15.431442 17.383375 -0.542780 32.419070 0.49345243E+03 0.11617077E+05 8.097251 6.845209 0.360695 2.155683 0.999163 27.446384 71.522004 0.730626 0.356090 -1.140691 0.027231 -0.008639 0.004012 0.028849 -0.000925 -0.014105 -0.013236 0.113869 0.108312 -0.076599 0.024388 0.052212 9.299616 9.608913 -3.495822 3.504549 9.622090 -3.094622 8.667846 0.049503 124 O 6.414473 16.669876 1.180710 -0.524549 28.817814 0.45462270E+03 0.10481450E+05 7.413138 6.541320 0.444842 2.189126 0.999212 26.985221 69.493280 0.752705 0.352948 -1.143703 0.003158 -0.017764 -0.013098 0.022296 0.014309 -0.046156 0.012385 -0.043717 -0.021667 -0.063255 0.029493 0.033762 8.101685 6.535421 -1.203301 0.881164 12.085937 -1.238750 5.683696 -0.058330 125 O 5.088785 10.806558 8.854625 -0.542752 32.423158 0.49352073E+03 0.11619163E+05 8.098244 6.845923 0.360638 2.155683 0.999162 27.446518 71.525367 0.730545 0.356115 -1.140664 0.027214 0.008631 -0.004011 0.028831 0.000917 0.014106 -0.013245 0.113909 0.108335 -0.076625 0.024399 0.052226 9.300950 9.610196 3.496690 -3.505098 9.623834 -3.095294 8.668819 0.049443 126 O 6.414473 9.568124 7.565290 -0.524417 28.817548 0.45461467E+03 0.10481240E+05 7.413225 6.541369 0.444990 2.189200 0.999212 26.983999 69.490523 0.752682 0.352960 -1.143691 0.003154 0.017759 0.013113 0.022299 -0.014284 0.046135 0.012362 -0.043691 -0.021674 -0.063215 0.029469 0.033746 8.101818 6.535553 1.203414 -0.881243 12.086164 -1.238803 5.683736 -0.058123 127 O 5.088785 17.383375 10.806558 -0.542798 32.421376 0.49349247E+03 0.11618284E+05 8.097744 6.845571 0.360611 2.155655 0.999163 27.446882 71.524706 0.730591 0.356098 -1.140682 0.027225 0.004008 0.008643 0.028844 -0.014114 0.000923 0.013241 0.002779 -0.225048 -0.076629 0.024394 0.052235 9.300262 9.609514 3.504820 3.496200 8.668405 3.094960 9.622867 -0.049446 128 O 6.414473 1.180710 9.568124 -0.524444 28.815960 0.45458702E+03 0.10480418E+05 7.412828 6.541076 0.444934 2.189174 0.999212 26.984121 69.489679 0.752717 0.352950 -1.143702 0.003162 -0.013088 0.017768 0.022293 -0.046123 -0.014285 -0.012369 -0.011013 0.076379 -0.063207 0.029474 0.033733 8.101295 6.535150 0.881116 1.203181 5.683467 1.238607 12.085268 0.058234 129 O 5.088785 8.854625 15.431442 -0.542782 32.418834 0.49344437E+03 0.11616833E+05 8.097213 6.845147 0.360825 2.155733 0.999163 27.445933 71.520533 0.730631 0.356089 -1.140693 0.027192 -0.003989 -0.008655 0.028814 0.014073 -0.000911 0.013229 0.002783 -0.224982 -0.076604 0.024420 0.052184 9.299603 9.608920 -3.504548 -3.495911 8.667707 3.094620 9.622182 0.049682 130 O 6.414473 7.565290 16.669876 -0.524479 28.819480 0.45465587E+03 0.10482441E+05 7.413575 6.541687 0.444814 2.189121 0.999212 26.985489 69.495476 0.752659 0.352962 -1.143687 0.003162 0.013112 -0.017795 0.022329 0.046179 0.014299 -0.012367 -0.011019 0.076330 -0.063256 0.029458 0.033798 8.102208 6.535835 -0.881232 -1.203414 5.684015 1.238882 12.086774 -0.058507 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 0.001800 The total net atomic charge of the unit cell is -0.000002 Accuracy of reproducing the electrostatic potential in the unit cell: The inner radius (bohr) = 5.0000 The outer radius (bohr) = 12.0000 Valid grid points have density less than (e/(bohr^3)) = 0.0001 The number of valid grid points were= 220454 The rms potential error without charges in kcal/mol is= 2.52102 The rms potential error with partial charges in kcal/mol is= 0.69163 The RRMSE value at monopole order= 0.27434 The rms potential error with partial charges and cloud penetration in kcal/mol is= 0.70876 The RRMSE value at monopole order with cloud penetration is= 0.28114 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.68338 The RRMSE value at dipole order= 0.27107 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.66126 The RRMSE value at dipole order with cloud penetration= 0.26230 ****************************************************** 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.