112 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 10.303600 0.000000 0.000000 }, { 0.000000 15.224800 0.000000 }, { 5.151812 7.612384 18.219550 }] Cu 11.264731 15.224785 17.298734 0.847028 Cu 0.961120 15.224799 0.920816 0.847477 Cu 14.494292 7.612385 17.298734 0.847477 Cu 4.190681 7.612399 0.920816 0.847021 H 9.020811 17.476535 14.254976 0.142604 H 5.392911 16.821872 10.286758 0.128170 H 9.020804 12.973049 3.964574 0.144453 H 5.392909 13.627712 7.932792 0.128069 H 6.434608 20.585440 14.254976 0.143029 H 10.062503 6.015309 10.286758 0.128286 H 6.434601 9.864144 3.964574 0.142178 H 10.062501 9.209475 7.932792 0.128197 H 6.434601 5.360649 3.964574 0.142604 H 10.062501 6.015312 7.932792 0.128170 H 6.434608 9.864135 14.254976 0.144453 H 10.062503 9.209472 10.286758 0.128069 H 9.020804 2.251744 3.964574 0.143029 H 5.392909 16.821875 7.932792 0.128287 H 9.020811 12.973040 14.254976 0.142178 H 5.392911 13.627709 10.286758 0.128197 H 7.727712 19.030984 17.764061 0.136622 H 7.727700 11.418600 0.455489 0.136838 H 7.727700 3.806200 0.455489 0.136622 H 7.727712 11.418584 17.764061 0.136838 C 9.185671 17.009893 16.874947 0.603956 C 8.446902 18.077761 16.130861 0.021102 C 8.483994 18.096946 14.733057 -0.174305 C 6.809657 18.202760 11.987735 0.446203 C 6.829233 18.199717 10.497740 -0.059143 C 5.987428 17.392803 9.813050 -0.077931 C 9.185660 13.439691 1.344603 0.602495 C 8.446893 12.371823 2.088689 0.024458 C 8.483987 12.352638 3.486493 -0.177406 C 6.809653 12.246824 6.231815 0.443741 C 6.829231 12.249867 7.721810 -0.056403 C 5.987427 13.056781 8.406500 -0.079827 C 6.269752 21.052077 16.874947 0.603570 C 7.008519 19.984211 16.130861 0.022047 C 6.971425 19.965029 14.733057 -0.175595 C 8.645759 19.859219 11.987735 0.441820 C 8.626181 4.637465 10.497740 -0.055607 C 9.467985 5.444380 9.813050 -0.080413 C 6.269741 9.397507 1.344603 0.603475 C 7.008510 10.465373 2.088689 0.022656 C 6.971418 10.484555 3.486493 -0.175317 C 8.645755 10.590365 6.231815 0.444706 C 8.626179 10.587319 7.721810 -0.057331 C 9.467984 9.780404 8.406500 -0.079050 C 6.269741 5.827291 1.344603 0.603956 C 7.008510 4.759423 2.088689 0.021102 C 6.971418 4.740238 3.486493 -0.174305 C 8.645755 4.634424 6.231815 0.446203 C 8.626179 4.637467 7.721810 -0.059143 C 9.467984 5.444381 8.406500 -0.077932 C 6.269752 9.397493 16.874947 0.602495 C 7.008519 10.465361 16.130861 0.024458 C 6.971425 10.484546 14.733057 -0.177406 C 8.645759 10.590360 11.987735 0.443741 C 8.626181 10.587317 10.497740 -0.056403 C 9.467985 9.780403 9.813050 -0.079826 C 9.185660 1.785107 1.344603 0.603570 C 8.446893 2.852973 2.088689 0.022047 C 8.483987 2.872155 3.486493 -0.175595 C 6.809653 2.977965 6.231815 0.441820 C 6.829231 18.199719 7.721810 -0.055607 C 5.987427 17.392804 8.406500 -0.080413 C 9.185671 13.439677 16.874947 0.603475 C 8.446902 12.371811 16.130861 0.022656 C 8.483994 12.352629 14.733057 -0.175317 C 6.809657 12.246819 11.987735 0.444706 C 6.829233 12.249865 10.497740 -0.057332 C 5.987428 13.056780 9.813050 -0.079050 C 7.727711 19.030985 16.814094 -0.119773 C 7.727709 19.030988 14.065493 0.212993 C 7.727706 19.030991 9.817058 0.024164 C 7.727701 11.418599 1.405456 -0.122230 C 7.727703 11.418596 4.154057 0.213608 C 7.727706 11.418593 8.402492 0.023561 C 7.727701 3.806199 1.405456 -0.119773 C 7.727703 3.806196 4.154057 0.212993 C 7.727706 3.806193 8.402492 0.024164 C 7.727711 11.418585 16.814094 -0.122230 C 7.727709 11.418588 14.065493 0.213608 C 7.727706 11.418591 9.817058 0.023561 N 7.727708 19.030989 12.611573 -0.216192 N 7.727704 11.418595 5.607977 -0.215418 N 7.727704 3.806195 5.607977 -0.216192 N 7.727708 11.418589 12.611573 -0.215418 O 10.235607 16.577814 16.352046 -0.514009 O 8.659054 16.629577 17.949901 -0.531888 O 6.068829 17.517644 12.636715 -0.426566 O 10.235597 13.871770 1.867504 -0.513495 O 8.659043 13.820007 0.269649 -0.531358 O 6.068824 12.931940 5.582835 -0.425462 O 5.219815 21.484158 16.352046 -0.514831 O 6.796369 21.432392 17.949901 -0.531218 O 9.386588 5.319534 12.636715 -0.424798 O 5.219805 8.965426 1.867504 -0.513785 O 6.796358 9.017192 0.269649 -0.531570 O 9.386583 9.905250 5.582835 -0.426582 O 5.219805 6.259370 1.867504 -0.514007 O 6.796358 6.207607 0.269649 -0.531889 O 9.386583 5.319540 5.582835 -0.426566 O 5.219815 8.965414 16.352046 -0.513494 O 6.796369 9.017177 17.949901 -0.531359 O 9.386588 9.905244 12.636715 -0.425462 O 10.235597 1.353026 1.867504 -0.514831 O 8.659043 1.404792 0.269649 -0.531217 O 6.068824 17.517650 5.582835 -0.424798 O 10.235607 13.871758 16.352046 -0.513786 O 8.659054 13.819992 17.949901 -0.531568 O 6.068829 12.931934 12.636715 -0.426582 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 11.264731 15.224785 17.298734 0.847028 48.663069 0.75208614E+03 0.19013748E+05 11.644938 9.502117 0.990833 2.251507 0.996023 39.887354 96.360147 0.538148 0.450199 -1.113048 0.118466 0.000350 -0.093395 0.150854 -0.000568 0.087003 -0.000406 -0.090767 -0.080438 -0.116437 0.057325 0.059112 14.594625 12.474298 -0.000886 5.153108 18.551302 -0.001196 12.758274 -0.000476 2 Cu 0.961120 15.224799 0.920816 0.847477 48.664312 0.75207106E+03 0.19013607E+05 11.646496 9.503054 0.982987 2.249277 0.996105 39.882324 96.354169 0.538024 0.450297 -1.112968 0.117793 0.000392 0.093934 0.150662 0.000104 -0.087404 -0.000119 -0.091335 -0.078768 -0.116859 0.058030 0.058828 14.597468 12.476628 -0.001252 -5.154601 18.554814 0.001255 12.760961 -0.000100 3 Cu 14.494292 7.612385 17.298734 0.847477 48.664569 0.75207505E+03 0.19013738E+05 11.646554 9.503093 0.982979 2.249274 0.996105 39.882328 96.354339 0.538022 0.450298 -1.112967 -0.117793 -0.000392 -0.093933 0.150661 0.000104 -0.087411 -0.000119 -0.091344 -0.078770 -0.116868 0.058035 0.058833 14.597552 12.476697 -0.001251 -5.154639 18.554928 0.001255 12.761031 0.000093 4 Cu 4.190681 7.612399 0.920816 0.847021 48.663383 0.75209210E+03 0.19013943E+05 11.645010 9.502174 0.990813 2.251500 0.996023 39.887388 96.360459 0.538144 0.450201 -1.113047 -0.118468 -0.000350 0.093396 0.150856 -0.000568 0.087012 -0.000406 -0.090777 -0.080440 -0.116448 0.057331 0.059117 14.594719 12.474377 -0.000888 5.153144 18.551424 -0.001197 12.758354 0.000462 5 H 9.020811 17.476535 14.254976 0.142604 1.140300 0.85879127E+01 0.84564894E+02 1.723232 1.655468 -0.952018 2.445661 0.998613 3.187592 8.518160 0.519779 1.196699 -0.731596 0.024425 -0.024765 -0.018586 0.039437 -0.008425 -0.008419 0.006475 -0.005418 0.011701 -0.011693 -0.004152 0.015845 1.742182 1.637062 -0.375508 -0.129354 1.827136 0.161958 1.762348 0.000001 6 H 5.392911 16.821872 10.286758 0.128170 1.227180 0.88710710E+01 0.87756574E+02 1.781395 1.658028 -0.946953 2.437514 0.998660 3.242478 8.586030 0.532799 1.162088 -0.739569 -0.027326 -0.024939 0.018052 0.041165 0.015874 -0.000079 -0.001119 0.004053 -0.016294 -0.013365 -0.005379 0.018745 1.829747 1.803708 0.425186 -0.270749 1.906914 -0.261984 1.778620 0.000001 7 H 9.020804 12.973049 3.964574 0.144453 1.137102 0.85603155E+01 0.84244513E+02 1.721805 1.654242 -0.954596 2.445602 0.998571 3.182218 8.507667 0.519176 1.198780 -0.731112 0.024050 0.024591 0.018105 0.038870 0.008544 0.008575 0.006614 -0.005369 0.011556 -0.011791 -0.004319 0.016110 1.740697 1.635711 0.374845 0.129047 1.825463 0.161572 1.760916 -0.000001 8 H 5.392909 13.627712 7.932792 0.128069 1.227582 0.88757027E+01 0.87816958E+02 1.782038 1.658674 -0.949008 2.436366 0.998600 3.243448 8.590303 0.532574 1.162387 -0.739496 -0.027315 0.025388 -0.018022 0.041418 -0.015743 0.000094 -0.001011 0.004025 -0.016360 -0.013207 -0.005413 0.018620 1.830384 1.804310 -0.425274 0.270754 1.907525 -0.261973 1.779317 0.000000 9 H 6.434608 20.585440 14.254976 0.143029 1.135390 0.85408784E+01 0.83971139E+02 1.716540 1.649501 -0.938970 2.451348 0.998760 3.182913 8.494019 0.521488 1.194631 -0.732045 -0.024583 0.024947 -0.018899 0.039798 -0.008222 0.008346 -0.006391 -0.005507 0.011866 -0.011574 -0.004059 0.015633 1.735281 1.630827 -0.372846 0.128318 1.819594 -0.160675 1.755422 -0.000000 10 H 10.062503 6.015309 10.286758 0.128286 1.227253 0.88722463E+01 0.87766153E+02 1.780863 1.657662 -0.941031 2.439640 0.998697 3.243138 8.586094 0.533118 1.161421 -0.739717 0.027360 0.024645 0.017922 0.040953 0.016176 0.000294 0.001228 0.004012 -0.016457 -0.013622 -0.005464 0.019087 1.829151 1.803094 0.424788 0.270451 1.906221 0.261667 1.778136 0.000000 11 H 6.434601 9.864144 3.964574 0.142178 1.137663 0.85610124E+01 0.84208853E+02 1.717874 1.650658 -0.938179 2.450658 0.998717 3.186651 8.502771 0.521739 1.193494 -0.732305 -0.024693 -0.025269 0.018936 0.040085 0.008354 -0.008329 -0.006488 -0.005353 0.011946 -0.011608 -0.004159 0.015766 1.736654 1.632085 0.373446 -0.128607 1.821139 -0.161033 1.756737 -0.000002 12 H 10.062501 9.209475 7.932792 0.128197 1.229538 0.88929005E+01 0.88039140E+02 1.784925 1.661060 -0.951832 2.435398 0.998598 3.244795 8.599421 0.531760 1.163479 -0.739243 0.027323 -0.024924 -0.017923 0.041097 -0.016094 -0.000279 0.001054 0.003789 -0.015868 -0.013604 -0.005280 0.018884 1.833487 1.807354 -0.426573 -0.271622 1.910864 0.262835 1.782243 -0.000001 13 H 6.434601 5.360649 3.964574 0.142604 1.140298 0.85878931E+01 0.84564646E+02 1.723230 1.655465 -0.952016 2.445662 0.998613 3.187588 8.518144 0.519779 1.196699 -0.731596 -0.024425 0.024765 0.018585 0.039437 -0.008425 -0.008419 0.006475 -0.005418 0.011701 -0.011693 -0.004152 0.015845 1.742179 1.637060 -0.375507 -0.129353 1.827133 0.161958 1.762345 -0.000002 14 H 10.062501 6.015312 7.932792 0.128170 1.227179 0.88710689E+01 0.87756546E+02 1.781395 1.658028 -0.946953 2.437514 0.998660 3.242478 8.586029 0.532799 1.162088 -0.739569 0.027326 0.024939 -0.018052 0.041165 0.015874 -0.000079 -0.001119 0.004053 -0.016294 -0.013365 -0.005379 0.018745 1.829747 1.803707 0.425186 -0.270749 1.906914 -0.261984 1.778619 -0.000001 15 H 6.434608 9.864135 14.254976 0.144453 1.137102 0.85603147E+01 0.84244517E+02 1.721806 1.654243 -0.954594 2.445603 0.998571 3.182218 8.507672 0.519175 1.198782 -0.731112 -0.024050 -0.024591 -0.018105 0.038870 0.008544 0.008575 0.006614 -0.005369 0.011556 -0.011791 -0.004319 0.016110 1.740698 1.635712 0.374846 0.129047 1.825464 0.161572 1.760917 -0.000000 16 H 10.062503 9.209472 10.286758 0.128069 1.227584 0.88757209E+01 0.87817200E+02 1.782042 1.658677 -0.949007 2.436366 0.998600 3.243450 8.590317 0.532573 1.162388 -0.739495 0.027315 -0.025388 0.018022 0.041418 -0.015743 0.000093 -0.001011 0.004025 -0.016360 -0.013207 -0.005413 0.018620 1.830388 1.804313 -0.425276 0.270755 1.907529 -0.261974 1.779320 0.000000 17 H 9.020804 2.251744 3.964574 0.143029 1.135391 0.85408811E+01 0.83971166E+02 1.716540 1.649501 -0.938970 2.451348 0.998760 3.182913 8.494017 0.521489 1.194631 -0.732045 0.024583 -0.024947 0.018899 0.039798 -0.008222 0.008346 -0.006391 -0.005507 0.011866 -0.011575 -0.004059 0.015633 1.735281 1.630827 -0.372845 0.128318 1.819594 -0.160675 1.755422 -0.000001 18 H 5.392909 16.821875 7.932792 0.128287 1.227252 0.88722349E+01 0.87766009E+02 1.780861 1.657660 -0.941031 2.439641 0.998697 3.243136 8.586086 0.533118 1.161420 -0.739717 -0.027360 -0.024645 -0.017922 0.040953 0.016176 0.000294 0.001228 0.004012 -0.016457 -0.013622 -0.005464 0.019087 1.829149 1.803093 0.424788 0.270451 1.906219 0.261667 1.778135 0.000000 19 H 9.020811 12.973040 14.254976 0.142178 1.137664 0.85610254E+01 0.84209032E+02 1.717877 1.650660 -0.938179 2.450658 0.998717 3.186653 8.502785 0.521738 1.193496 -0.732304 0.024693 0.025269 -0.018936 0.040085 0.008354 -0.008329 -0.006488 -0.005353 0.011946 -0.011608 -0.004159 0.015766 1.736657 1.632088 0.373447 -0.128607 1.821143 -0.161033 1.756740 0.000001 20 H 5.392911 13.627709 10.286758 0.128197 1.229540 0.88929139E+01 0.88039321E+02 1.784928 1.661062 -0.951831 2.435398 0.998598 3.244796 8.599431 0.531758 1.163480 -0.739243 -0.027323 0.024924 0.017923 0.041097 -0.016094 -0.000279 0.001054 0.003789 -0.015867 -0.013604 -0.005280 0.018884 1.833490 1.807357 -0.426574 -0.271622 1.910868 0.262836 1.782246 0.000001 21 H 7.727712 19.030984 17.764061 0.136622 1.115829 0.82876368E+01 0.81048831E+02 1.700415 1.625075 -1.109487 2.367925 0.997161 3.261879 8.744298 0.524134 1.194944 -0.730387 0.000300 0.000418 0.043389 0.043392 -0.003953 -0.000147 -0.000181 0.006841 0.049769 -0.013524 -0.003067 0.016591 1.727435 1.444539 -0.160047 -0.000003 1.549984 -0.000004 2.187782 -0.000001 22 H 7.727700 11.418600 0.455489 0.136838 1.115032 0.82810828E+01 0.80972469E+02 1.699946 1.624704 -1.109800 2.367905 0.997131 3.261115 8.742910 0.524038 1.195344 -0.730292 -0.000316 -0.000467 -0.043339 0.043343 0.003935 -0.000116 -0.000141 0.006931 0.049705 -0.013528 -0.003042 0.016570 1.726940 1.444288 0.160009 0.000020 1.549698 0.000023 2.186834 -0.000001 23 H 7.727700 3.806200 0.455489 0.136622 1.115829 0.82876337E+01 0.81048811E+02 1.700417 1.625076 -1.109487 2.367926 0.997161 3.261879 8.744305 0.524133 1.194946 -0.730386 -0.000300 -0.000418 -0.043389 0.043392 -0.003953 -0.000147 -0.000181 0.006841 0.049769 -0.013524 -0.003067 0.016591 1.727436 1.444540 -0.160047 -0.000003 1.549985 -0.000003 2.187784 -0.000001 24 H 7.727712 11.418584 17.764061 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-0.086553 0.038188 0.048365 8.795461 6.444164 1.416890 -0.861459 9.602666 -4.198018 10.339555 -0.000011 106 O 9.386588 9.905244 12.636715 -0.425462 22.581444 0.32150461E+03 0.67927012E+04 6.152438 5.421227 0.787139 2.326893 0.999519 25.003566 61.501374 0.845691 0.342799 -1.152869 -0.027097 0.021634 -0.010542 0.036241 0.057515 0.048216 -0.044293 -0.015567 -0.218407 -0.117503 0.023042 0.094461 6.494953 6.086900 -2.034806 1.567117 6.171766 -1.398750 7.226192 0.000001 107 O 10.235597 1.353026 1.867504 -0.514831 29.030365 0.44082111E+03 0.10086553E+05 7.464666 6.426971 0.427639 2.185748 0.999196 26.818649 68.832913 0.761805 0.351384 -1.144822 -0.012772 0.002085 -0.004084 0.013570 -0.006317 -0.014858 -0.048473 0.035141 -0.121343 -0.074204 0.033054 0.041149 8.497114 9.882761 -3.956328 -1.006129 9.134413 1.359203 6.474169 -0.000012 108 O 8.659043 1.404792 0.269649 -0.531217 30.520107 0.47038955E+03 0.10939903E+05 7.741690 6.660194 0.418921 2.176912 0.999045 27.252015 70.531375 0.744737 0.353629 -1.142931 0.000229 0.009798 0.013040 0.016312 0.061179 -0.005156 -0.000300 -0.053999 0.119295 -0.086891 0.038760 0.048131 8.797173 6.445476 -1.417138 -0.861292 9.604585 4.198760 10.341457 0.000007 109 O 6.068824 17.517650 5.582835 -0.424798 22.592593 0.32169354E+03 0.67978711E+04 6.155649 5.423814 0.789449 2.327333 0.999535 25.005106 61.515803 0.845234 0.342924 -1.152733 0.027526 0.022382 0.010890 0.037111 -0.056645 0.048429 0.044362 -0.015491 -0.218545 -0.117443 0.023827 0.093616 6.498536 6.090114 2.036231 1.568275 6.175139 1.399683 7.230354 -0.000004 110 O 10.235607 13.871758 16.352046 -0.513786 28.982145 0.43993772E+03 0.10060899E+05 7.455376 6.419746 0.426504 2.185680 0.999222 26.799058 68.755245 0.762403 0.351298 -1.144937 -0.012773 -0.001915 0.004378 0.013638 0.007362 0.015277 -0.048015 0.035036 -0.123431 -0.074421 0.033258 0.041163 8.485498 9.870195 3.949668 1.003370 9.120671 1.355833 6.465627 -0.000042 111 O 8.659054 13.819992 17.949901 -0.531568 30.525714 0.47050139E+03 0.10943187E+05 7.742988 6.661310 0.413613 2.175384 0.998967 27.253926 70.539203 0.744618 0.353663 -1.142900 0.000451 -0.010356 -0.012090 0.015925 -0.061610 0.005113 0.000354 -0.054014 0.115222 -0.086633 0.037950 0.048683 8.798803 6.446632 1.418020 0.861921 9.607463 4.200050 10.342314 0.000035 112 O 6.068829 12.931934 12.636715 -0.426582 22.621892 0.32221997E+03 0.68117748E+04 6.160764 5.428134 0.786985 2.326255 0.999529 25.022235 61.570377 0.844925 0.342910 -1.152746 0.026290 -0.021315 -0.010008 0.035294 0.057667 -0.048142 0.043919 -0.015335 -0.218736 -0.117321 0.022677 0.094643 6.504027 6.094966 -2.038449 -1.569532 6.180380 1.400749 7.236734 0.000002 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is -0.000082 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= 306180 The rms potential error without charges in kcal/mol is= 9.29129 The rms potential error with partial charges in kcal/mol is= 0.48936 The RRMSE value at monopole order= 0.05267 The rms potential error with partial charges and cloud penetration in kcal/mol is= 0.49835 The RRMSE value at monopole order with cloud penetration is= 0.05364 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.43340 The RRMSE value at dipole order= 0.04665 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.41717 The RRMSE value at dipole order with cloud penetration= 0.04490 ****************************************************** 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.