34 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 6.605000 0.000000 0.000000 }, { 2.100107 10.234553 0.000000 }, { 3.165887 4.653211 9.553573 }] Cu 1.582944 2.326605 4.776787 0.914906 Cu 4.885444 2.326605 4.776787 0.685651 H 6.812503 9.542365 4.231277 0.110514 H 3.729445 7.245141 5.518144 0.120268 H 5.158060 4.537229 8.338359 0.122238 H 9.916206 13.952407 8.677510 0.124080 H 5.058491 5.345399 5.322296 0.110515 H 8.141549 7.642623 4.035429 0.120267 H 6.712934 10.350535 1.215214 0.122238 H 1.954788 0.935357 0.876063 0.124080 C 5.299793 13.586364 6.963599 0.621614 C 4.260347 9.792928 5.025179 0.586654 C 6.456228 8.690226 4.454831 -0.100247 C 3.183269 4.033593 8.308742 -0.013234 C 5.143159 8.584026 4.902894 -0.016794 C 4.627225 7.325679 5.219117 -0.084896 C 4.347330 4.584925 8.831323 -0.095260 C 10.711587 14.333361 9.030993 -0.095453 C 6.571201 1.301400 2.589974 0.621614 C 7.610647 5.094836 4.528394 0.586652 C 5.414766 6.197538 5.098742 -0.100245 C 6.587618 0.619618 1.244831 -0.013234 C 6.727835 6.303738 4.650679 -0.016790 C 7.243769 7.562085 4.334456 -0.084894 C 7.523664 10.302839 0.722250 -0.095261 C 1.159407 0.554403 0.522580 -0.095453 O 4.321128 3.244653 6.398983 -0.536160 O 4.803471 10.942169 4.974545 -0.551223 O 4.204496 13.192654 6.535599 -0.504605 O 9.644391 9.596348 5.163706 -0.487757 O 7.549866 11.643111 3.154590 -0.536161 O 7.067523 3.945595 4.579028 -0.551224 O 1.061498 1.695110 3.017974 -0.504605 O 2.226603 5.291416 4.389867 -0.487791 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 1.582944 2.326605 4.776787 0.914906 67.740804 0.96474301E+03 0.25905073E+05 14.501008 10.829123 0.680821 2.141685 0.997951 40.518650 100.227017 0.500411 0.455833 -1.111799 0.000003 0.000002 -0.000001 0.000003 -0.083002 0.020853 0.040208 -0.089326 0.229819 -0.139519 0.042596 0.096923 18.835139 14.260203 -2.724168 5.750593 24.916120 5.093908 17.329094 -0.467237 2 Cu 4.885444 2.326605 4.776787 0.685651 83.613648 0.13843400E+04 0.41040532E+05 17.265761 13.546894 0.450074 1.997819 0.999800 46.301159 123.821961 0.415593 0.497128 -1.078504 -0.000002 0.000002 -0.000002 0.000003 0.094257 -0.001754 0.054126 -0.155678 0.220680 -0.161714 0.032682 0.129032 21.176775 21.323732 -2.650884 -8.743805 19.279355 8.611133 22.927239 0.381994 3 H 6.812503 9.542365 4.231277 0.110514 1.105562 0.78656645E+01 0.78372880E+02 1.880187 1.720723 -1.473811 2.174955 0.991653 4.034806 12.110876 0.435470 1.411620 -0.678691 0.017221 0.031589 -0.009746 0.037275 -0.001181 -0.006477 -0.005101 0.004283 -0.026226 -0.012906 0.003936 0.008970 1.978120 1.809596 0.363283 -0.167472 2.583166 -0.317762 1.541597 -0.000297 4 H 3.729445 7.245141 5.518144 0.120268 1.252905 0.93096577E+01 0.94733076E+02 1.904127 1.771554 -1.239636 2.292330 0.995402 3.621934 10.254977 0.476137 1.264172 -0.712545 -0.040421 -0.007036 0.011902 0.042720 0.002308 -0.012722 -0.003578 0.008602 -0.021753 -0.014761 -0.001250 0.016011 1.968885 2.658813 0.102412 -0.259049 1.717344 -0.088539 1.530498 0.000495 5 H 5.158060 4.537229 8.338359 0.122238 1.050990 0.74583563E+01 0.71848314E+02 1.698334 1.588888 -0.891320 2.459549 0.998900 3.405527 9.401343 0.500908 1.269330 -0.711364 0.035482 -0.000925 -0.021773 0.041640 0.003300 -0.006063 0.005399 0.023333 -0.002423 -0.014690 0.000165 0.014525 1.750785 2.115483 -0.017091 -0.391483 1.332943 0.069799 1.803928 0.000104 6 H 9.916206 13.952407 8.677510 0.124080 1.135015 0.82208362E+01 0.80444631E+02 1.738023 1.632008 -0.907212 2.453871 0.998825 3.307038 8.944677 0.515187 1.214954 -0.725448 -0.034458 -0.017860 -0.015030 0.041620 0.008168 0.000903 0.005885 0.018517 -0.009189 -0.013477 -0.000923 0.014400 1.779889 2.150439 0.266921 0.279147 1.477503 0.204653 1.711726 -0.000196 7 H 5.058491 5.345399 5.322296 0.110515 1.105553 0.78655866E+01 0.78371918E+02 1.880178 1.720716 -1.473804 2.174960 0.991653 4.034787 12.110809 0.435470 1.411623 -0.678691 -0.017221 -0.031589 0.009746 0.037275 -0.001181 -0.006477 -0.005101 0.004283 -0.026225 -0.012906 0.003936 0.008970 1.978110 1.809588 0.363281 -0.167471 2.583152 -0.317760 1.541590 -0.000296 8 H 8.141549 7.642623 4.035429 0.120267 1.252908 0.93096845E+01 0.94733421E+02 1.904130 1.771557 -1.239638 2.292329 0.995402 3.621940 10.254999 0.476136 1.264173 -0.712545 0.040420 0.007035 -0.011902 0.042720 0.002309 -0.012721 -0.003578 0.008602 -0.021753 -0.014761 -0.001250 0.016011 1.968888 2.658818 0.102411 -0.259050 1.717347 -0.088539 1.530500 0.000495 9 H 6.712934 10.350535 1.215214 0.122238 1.050990 0.74583554E+01 0.71848301E+02 1.698334 1.588888 -0.891320 2.459549 0.998900 3.405527 9.401342 0.500908 1.269330 -0.711364 -0.035482 0.000925 0.021773 0.041640 0.003300 -0.006063 0.005399 0.023333 -0.002423 -0.014690 0.000166 0.014525 1.750784 2.115482 -0.017091 -0.391482 1.332943 0.069799 1.803928 0.000104 10 H 1.954788 0.935357 0.876063 0.124080 1.135014 0.82208215E+01 0.80444433E+02 1.738019 1.632005 -0.907212 2.453871 0.998825 3.307036 8.944662 0.515188 1.214952 -0.725448 0.034458 0.017860 0.015030 0.041620 0.008168 0.000903 0.005885 0.018517 -0.009190 -0.013477 -0.000923 0.014400 1.779886 2.150434 0.266920 0.279147 1.477500 0.204653 1.711723 -0.000196 11 C 5.299793 13.586364 6.963599 0.621614 24.542846 0.24460321E+03 0.50472498E+04 7.887089 5.603240 -0.132728 2.021755 0.999405 22.070856 62.087047 0.616688 0.481335 -1.012766 0.003164 -0.029577 -0.051477 0.059454 -0.009888 0.004304 -0.078926 -0.109306 -0.184842 -0.095951 -0.024651 0.120603 9.758145 9.994009 0.759479 -0.078974 6.422775 3.996112 12.857651 -0.001359 12 C 4.260347 9.792928 5.025179 0.586654 24.603341 0.25451499E+03 0.52907488E+04 7.799879 5.658386 -0.096442 2.023737 0.999483 22.407020 62.744099 0.624596 0.471740 -1.020463 -0.010356 0.064654 0.006686 0.065818 0.027653 0.016591 -0.003631 0.000073 0.363043 -0.089139 -0.033387 0.122526 9.413527 10.194735 -1.429267 -0.315643 13.813478 -0.112390 4.232367 -0.001966 13 C 6.456228 8.690226 4.454831 -0.100247 35.958211 0.44980584E+03 0.10725758E+05 9.660710 7.209936 -0.127167 1.939323 0.998907 29.685474 87.549156 0.592699 0.433380 -1.047694 0.005219 -0.022646 0.013465 0.026859 0.014462 0.014626 -0.007428 -0.002421 0.030012 -0.026460 0.007781 0.018679 11.277684 13.567277 -2.162939 -2.081692 14.629079 -1.113963 5.636695 0.000602 14 C 3.183269 4.033593 8.308742 -0.013234 37.064106 0.41965496E+03 0.96785740E+04 9.596605 6.748664 0.116103 2.048101 0.999316 26.589765 73.194136 0.652548 0.406981 -1.081456 -0.000986 0.020852 0.036699 0.042221 -0.001452 0.001312 -0.004357 -0.005915 -0.005644 -0.004331 -0.002323 0.006654 12.171553 10.617306 1.098817 -0.609950 7.532082 5.652125 18.365271 -0.002844 15 C 5.143159 8.584026 4.902894 -0.016794 37.511777 0.42795803E+03 0.99255720E+04 9.636390 6.807244 0.125247 2.045806 0.999364 26.856555 74.308126 0.650398 0.406044 -1.081312 0.021903 -0.030482 -0.002385 0.037610 0.003265 0.009437 0.009136 -0.002325 -0.006754 -0.012552 -0.002102 0.014654 11.941708 13.131176 -3.110808 -1.844473 17.296283 -1.109910 5.397666 0.000933 16 C 4.627225 7.325679 5.219117 -0.084896 34.356905 0.42474847E+03 0.99621030E+04 9.281979 6.937691 -0.063027 1.958635 0.999487 29.140678 84.621121 0.614551 0.424942 -1.055188 0.018901 -0.008181 -0.021537 0.029799 0.013618 0.002618 0.006878 0.034211 0.050478 -0.030948 0.010353 0.020595 10.849499 11.522668 -1.389529 -1.432829 15.761134 -1.488039 5.264694 0.004928 17 C 4.347330 4.584925 8.831323 -0.095260 33.825748 0.42240099E+03 0.98477970E+04 9.086650 6.857458 0.148705 2.025259 0.999719 28.723364 81.915883 0.629302 0.417477 -1.064773 -0.021974 0.004917 0.012620 0.025813 -0.006311 -0.015695 -0.010180 0.016764 -0.026096 -0.024106 0.003054 0.021053 10.645548 10.221479 1.324650 0.122776 6.658645 4.133467 15.056519 -0.000416 18 C 10.711587 14.333361 9.030993 -0.095453 32.973372 0.40796572E+03 0.94249870E+04 8.898377 6.707510 0.143617 2.023641 0.999707 28.544387 80.924730 0.641090 0.413552 -1.067738 0.018961 0.008572 0.013238 0.024663 0.012051 0.016458 -0.004725 0.003543 -0.039157 -0.025429 0.003532 0.021897 10.427280 9.990873 0.560238 -1.396134 6.263376 3.900113 15.027590 0.000020 19 C 6.571201 1.301400 2.589974 0.621614 24.542848 0.24460322E+03 0.50472498E+04 7.887087 5.603239 -0.132724 2.021756 0.999405 22.070854 62.087023 0.616689 0.481335 -1.012767 -0.003165 0.029579 0.051476 0.059454 -0.009888 0.004304 -0.078926 -0.109306 -0.184843 -0.095952 -0.024651 0.120603 9.758143 9.994008 0.759480 -0.078973 6.422774 3.996111 12.857647 -0.001359 20 C 7.610647 5.094836 4.528394 0.586652 24.603253 0.25451379E+03 0.52907207E+04 7.799876 5.658383 -0.096467 2.023730 0.999483 22.406997 62.744132 0.624594 0.471742 -1.020461 0.010354 -0.064652 -0.006687 0.065817 0.027651 0.016592 -0.003631 0.000069 0.363055 -0.089139 -0.033390 0.122530 9.413524 10.194738 -1.429263 -0.315643 13.813468 -0.112391 4.232367 -0.001956 21 C 5.414766 6.197538 5.098742 -0.100245 35.958023 0.44980308E+03 0.10725675E+05 9.660681 7.209917 -0.127162 1.939326 0.998907 29.685351 87.548708 0.592699 0.433380 -1.047694 -0.005222 0.022646 -0.013466 0.026859 0.014462 0.014628 -0.007428 -0.002419 0.030015 -0.026460 0.007778 0.018682 11.277648 13.567243 -2.162929 -2.081686 14.629021 -1.113958 5.636679 0.000603 22 C 6.587618 0.619618 1.244831 -0.013234 37.064103 0.41965498E+03 0.96785741E+04 9.596602 6.748662 0.116103 2.048100 0.999316 26.589770 73.194134 0.652549 0.406981 -1.081456 0.000986 -0.020852 -0.036699 0.042221 -0.001452 0.001312 -0.004357 -0.005915 -0.005644 -0.004331 -0.002322 0.006654 12.171548 10.617302 1.098817 -0.609949 7.532080 5.652123 18.365262 -0.002844 23 C 6.727835 6.303738 4.650679 -0.016790 37.511606 0.42795556E+03 0.99255025E+04 9.636378 6.807236 0.125237 2.045804 0.999364 26.856448 74.307842 0.650396 0.406045 -1.081311 -0.021900 0.030481 0.002384 0.037609 0.003266 0.009438 0.009137 -0.002322 -0.006742 -0.012551 -0.002104 0.014655 11.941695 13.131173 -3.110819 -1.844470 17.296254 -1.109906 5.397659 0.000929 24 C 7.243769 7.562085 4.334456 -0.084894 34.356839 0.42474748E+03 0.99620732E+04 9.281963 6.937679 -0.063021 1.958637 0.999487 29.140647 84.620980 0.614552 0.424941 -1.055188 -0.018901 0.008179 0.021534 0.029797 0.013617 0.002618 0.006878 0.034210 0.050479 -0.030947 0.010352 0.020594 10.849480 11.522646 -1.389544 -1.432826 15.761109 -1.488034 5.264684 0.004928 25 C 7.523664 10.302839 0.722250 -0.095261 33.825798 0.42240170E+03 0.98478184E+04 9.086660 6.857465 0.148702 2.025257 0.999719 28.723389 81.915987 0.629302 0.417477 -1.064773 0.021974 -0.004917 -0.012620 0.025813 -0.006311 -0.015695 -0.010180 0.016764 -0.026096 -0.024106 0.003054 0.021053 10.645561 10.221488 1.324652 0.122777 6.658654 4.133474 15.056541 -0.000416 26 C 1.159407 0.554403 0.522580 -0.095453 32.973394 0.40796612E+03 0.94249980E+04 8.898379 6.707512 0.143617 2.023641 0.999707 28.544402 80.924764 0.641090 0.413552 -1.067738 -0.018961 -0.008572 -0.013239 0.024663 0.012051 0.016458 -0.004724 0.003543 -0.039158 -0.025429 0.003532 0.021898 10.427281 9.990875 0.560237 -1.396136 6.263377 3.900114 15.027592 0.000020 27 O 4.321128 3.244653 6.398983 -0.536160 41.030093 0.56002722E+03 0.13654350E+05 9.577114 7.387610 0.074241 2.066217 0.996641 28.138596 75.450451 0.687407 0.365452 -1.129487 -0.013145 0.008719 0.017668 0.023685 -0.012379 -0.050026 -0.027530 -0.021571 -0.095983 -0.075402 0.031899 0.043503 11.355874 13.402214 -1.451842 -5.571881 7.878653 3.040301 12.786755 0.016670 28 O 4.803471 10.942169 4.974545 -0.551223 46.043095 0.64101307E+03 0.16152102E+05 10.406407 7.946018 0.023703 2.031024 0.997574 29.061541 79.002099 0.658083 0.369372 -1.127423 -0.017089 -0.061566 0.006404 0.064214 -0.006356 0.007495 0.000811 -0.047288 0.128189 -0.046485 0.003118 0.043367 12.655177 9.459678 0.836760 0.235507 22.188444 0.212286 6.317410 -0.026278 29 O 4.204496 13.192654 6.535599 -0.504605 38.300951 0.52389393E+03 0.12565281E+05 9.193302 7.170548 0.090367 2.077962 0.998069 27.499346 73.192950 0.693880 0.368038 -1.127216 0.019616 -0.000102 0.020137 0.028112 -0.008962 0.036678 -0.024928 -0.047318 -0.070852 -0.056906 0.004034 0.052873 10.956629 12.044320 2.720768 5.099433 8.180673 3.838256 12.644894 -0.034990 30 O 9.644391 9.596348 5.163706 -0.487757 29.866299 0.44869512E+03 0.10319206E+05 7.627667 6.558460 0.623677 2.254170 0.997890 26.796570 69.103559 0.740845 0.359487 -1.137549 0.017036 -0.031431 -0.004228 0.036001 0.055343 0.023329 -0.009439 0.115514 0.154882 -0.107742 0.035849 0.071893 8.311808 13.105650 0.902081 -0.170368 6.997513 -0.318184 4.832261 0.083102 31 O 7.549866 11.643111 3.154590 -0.536161 41.030065 0.56002681E+03 0.13654337E+05 9.577108 7.387605 0.074249 2.066220 0.996641 28.138592 75.450418 0.687408 0.365452 -1.129487 0.013144 -0.008717 -0.017669 0.023685 -0.012380 -0.050026 -0.027531 -0.021572 -0.095986 -0.075403 0.031900 0.043503 11.355866 13.402200 -1.451837 -5.571876 7.878648 3.040298 12.786749 0.016670 32 O 7.067523 3.945595 4.579028 -0.551224 46.043104 0.64101311E+03 0.16152105E+05 10.406415 7.946022 0.023711 2.031026 0.997574 29.061523 79.002080 0.658082 0.369372 -1.127423 0.017093 0.061568 -0.006405 0.064217 -0.006360 0.007495 0.000812 -0.047282 0.128179 -0.046482 0.003118 0.043364 12.655186 9.459697 0.836787 0.235507 22.188447 0.212282 6.317413 -0.026282 33 O 1.061498 1.695110 3.017974 -0.504605 38.300914 0.52389330E+03 0.12565261E+05 9.193295 7.170543 0.090374 2.077964 0.998069 27.499332 73.192886 0.693881 0.368038 -1.127216 -0.019615 0.000104 -0.020139 0.028113 -0.008962 0.036678 -0.024928 -0.047317 -0.070855 -0.056907 0.004035 0.052872 10.956621 12.044315 2.720767 5.099431 8.180666 3.838252 12.644880 -0.034989 34 O 2.226603 5.291416 4.389867 -0.487791 29.867202 0.44871193E+03 0.10319691E+05 7.627821 6.558584 0.623681 2.254163 0.997891 26.797003 69.105059 0.740838 0.359488 -1.137549 -0.017032 0.031431 0.004227 0.035998 0.055346 0.023329 -0.009440 0.115529 0.154879 -0.107749 0.035852 0.071897 8.311983 13.105938 0.902101 -0.170370 6.997667 -0.318193 4.832346 0.083043 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is -0.008286 The total net atomic charge of the unit cell is 0.000004 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= 47292 The rms potential error without charges in kcal/mol is= 2.14126 The rms potential error with partial charges in kcal/mol is= 0.54526 The RRMSE value at monopole order= 0.25465 The rms potential error with partial charges and cloud penetration in kcal/mol is= 0.54057 The RRMSE value at monopole order with cloud penetration is= 0.25245 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.51028 The RRMSE value at dipole order= 0.23831 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.50518 The RRMSE value at dipole order with cloud penetration= 0.23593 ****************************************************** 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.