54 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 5.118600 0.000000 0.000000 }, { 1.970723 11.152620 0.000000 }, { -2.559402 0.000015 12.313421 }] Cu 1.250569 8.737970 2.782094 0.786274 Cu 2.824452 3.161668 9.531327 0.786375 H 3.768763 5.654388 8.161335 0.094065 H 3.255774 6.936937 6.306934 0.134376 H 0.097518 4.523510 5.654323 0.130231 H 0.679307 3.314568 7.533351 0.101690 H -0.139286 1.202265 9.939393 0.105816 H 2.579443 10.809133 11.481034 0.135195 H 0.043768 0.630125 1.519476 0.127085 H 1.985096 2.202657 12.276481 0.095172 H 0.224135 0.078073 4.152086 0.094329 H -0.288885 1.360627 6.006487 0.134082 H 3.642172 10.099821 6.659098 0.130587 H 4.223991 8.890874 4.780070 0.101536 H 3.405438 6.778565 2.374028 0.105426 H 4.153469 5.232810 0.832387 0.134088 H 3.588352 6.206446 10.793945 0.126349 H 5.529858 7.778952 0.036940 0.095080 C 3.012355 5.429105 7.649836 0.080784 C 2.718579 6.199749 6.533994 -0.150792 C 1.620900 5.865170 5.762927 0.037869 C 0.852947 4.772214 6.154740 -0.154257 C 1.202053 4.053986 7.281418 0.084847 C 1.230862 6.670388 4.535525 0.548684 C -0.616524 1.094085 10.742228 0.094340 C -0.166816 0.157266 11.657116 -0.150370 C 3.655715 11.114702 0.529231 0.025883 C 0.553961 0.739420 0.736589 -0.147926 C 2.741608 1.669562 12.108033 0.083423 C 4.108406 10.131042 1.574887 0.581500 C 1.438441 11.005411 4.663585 0.079816 C -0.826076 0.623438 5.779427 -0.149835 C 3.194832 0.288861 6.550494 0.037448 C 4.397608 10.348524 6.158681 -0.154086 C 4.746733 9.630293 5.032003 0.083522 C 2.804773 1.094081 7.777896 0.549180 C 2.928214 6.670384 1.571193 0.094577 C 3.377936 5.733563 0.656305 -0.149679 C 0.110961 5.538405 11.784190 0.027045 C -1.020067 6.315743 11.576832 -0.147661 C 6.286368 7.245857 0.205388 0.082821 C 0.563668 4.554743 10.738534 0.580439 N 2.280793 4.388566 8.034015 -0.196479 N -1.699207 1.852464 10.948355 -0.208668 N 5.825486 9.964871 4.279406 -0.194546 N 1.845534 7.428762 1.365066 -0.207508 O 2.017214 7.618360 4.229660 -0.528453 O 5.304590 6.382649 3.941526 -0.566656 O 5.324673 9.746276 1.456924 -0.569429 O 3.313178 9.773044 2.457020 -0.574744 O 3.591121 2.042055 8.083761 -0.528344 O 1.759892 0.806345 8.371895 -0.567188 O 1.779934 4.169978 10.856497 -0.569105 O -0.231544 4.196743 9.856401 -0.574208 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 1.250569 8.737970 2.782094 0.786274 67.880608 0.11326964E+04 0.31517165E+05 14.240799 11.538181 1.187474 2.294123 0.994459 41.822865 103.766012 0.499436 0.440750 -1.126276 0.049495 0.032149 -0.004774 0.059212 -0.014554 0.053193 -0.073663 0.049954 0.043555 -0.090376 -0.010702 0.101078 17.048004 13.523517 -4.593738 -0.749009 17.958634 1.662928 19.661860 0.736881 2 Cu 2.824452 3.161668 9.531327 0.786375 67.850057 0.11320459E+04 0.31494114E+05 14.235629 11.534209 1.189177 2.294814 0.994413 41.814817 103.733290 0.499572 0.440700 -1.126324 0.049189 0.032016 0.005123 0.058913 -0.014300 -0.052531 0.072727 0.049859 0.042470 -0.089408 -0.010337 0.099745 17.041599 13.516374 -4.591498 0.750443 17.951658 -1.668061 19.656765 0.736030 3 H 3.768763 5.654388 8.161335 0.094065 1.208674 0.88363212E+01 0.88748368E+02 1.857355 1.723473 -1.077620 2.356440 0.996968 3.627637 10.203153 0.483780 1.260575 -0.713075 0.040372 0.013825 0.022076 0.048046 0.016284 0.008492 -0.000982 0.000179 -0.021060 -0.017414 -0.003450 0.020863 1.917731 2.252196 0.148425 0.559378 1.507731 0.036780 1.993266 0.000834 4 H 3.255774 6.936937 6.306934 0.134376 0.995848 0.70666717E+01 0.67672736E+02 1.684500 1.582440 -1.049700 2.396110 0.997219 3.456472 9.751540 0.481323 1.328835 -0.697968 0.021873 0.030143 -0.011896 0.039097 0.012244 0.006054 -0.003504 -0.003666 -0.017257 -0.014774 -0.000570 0.015344 1.730382 1.692647 0.417360 -0.117994 2.000477 -0.322302 1.498021 0.000781 5 H 0.097518 4.523510 5.654323 0.130231 1.139156 0.86571893E+01 0.86371235E+02 1.775733 1.702693 -1.137093 2.345830 0.996818 3.482016 9.711685 0.488863 1.255818 -0.714856 -0.031238 -0.011571 -0.020190 0.038953 0.014465 0.007342 0.000647 0.004520 -0.013486 -0.014471 -0.004024 0.018495 1.787576 2.063843 0.190791 0.361449 1.579586 0.010204 1.719299 0.000409 6 H 0.679307 3.314568 7.533351 0.101690 1.033810 0.73050122E+01 0.71493848E+02 1.802924 1.662315 -1.456031 2.185441 0.992702 3.971490 11.836368 0.441186 1.418524 -0.677480 -0.032279 -0.035288 0.010680 0.049003 0.008415 0.004579 -0.004172 -0.000022 -0.011827 -0.011508 0.001115 0.010393 1.884984 1.851534 0.491106 -0.156460 2.208822 -0.270850 1.594597 0.000665 7 H -0.139286 1.202265 9.939393 0.105816 1.107244 0.79020005E+01 0.78689644E+02 1.872445 1.717990 -1.453365 2.187620 0.992758 3.964200 11.828585 0.439127 1.400669 -0.681190 0.024776 -0.000809 -0.041129 0.048022 -0.007840 -0.007186 -0.000605 -0.004548 0.017423 -0.013125 0.002723 0.010402 1.958714 1.882415 0.047865 -0.496344 1.519380 -0.226463 2.474347 0.000490 8 H 2.579443 10.809133 11.481034 0.135195 1.083275 0.80998796E+01 0.79806456E+02 1.750428 1.672977 -1.079975 2.381942 0.997225 3.424931 9.621710 0.479749 1.295784 -0.706359 0.032277 -0.021908 -0.009538 0.040159 -0.011773 -0.010966 -0.000080 0.006895 -0.001128 -0.015603 -0.001594 0.017197 1.771347 2.088437 -0.399595 -0.094808 1.718564 -0.047162 1.507041 0.000539 9 H 0.043768 0.630125 1.519476 0.127085 1.112220 0.81874011E+01 0.80848385E+02 1.765471 1.666654 -1.252594 2.290325 0.995352 3.556267 9.986676 0.487534 1.272261 -0.709930 -0.023458 -0.005622 0.030225 0.038671 -0.010495 -0.010511 0.000332 0.011642 0.013538 -0.015762 -0.001261 0.017023 1.802492 1.748037 0.074848 -0.418470 1.499390 -0.254481 2.160050 0.000334 10 H 1.985096 2.202657 12.276481 0.095172 1.163473 0.85556837E+01 0.85320102E+02 1.817595 1.701646 -1.048965 2.371688 0.997281 3.601858 10.125971 0.483943 1.269156 -0.711191 -0.039020 0.027051 0.014671 0.049695 -0.012984 -0.014143 0.000422 0.012452 0.012784 -0.019268 -0.002312 0.021580 1.869788 2.183869 -0.555374 -0.069372 1.954553 -0.029667 1.470942 0.000504 11 H 0.224135 0.078073 4.152086 0.094329 1.204203 0.87939402E+01 0.88165368E+02 1.847919 1.715584 -1.052076 2.366896 0.997322 3.618754 10.149814 0.486766 1.255081 -0.714269 0.040365 0.013862 -0.021944 0.047990 0.016296 -0.008561 0.000849 0.000281 -0.020869 -0.017388 -0.003519 0.020907 1.907545 2.238981 0.147094 -0.554349 1.501176 -0.036456 1.982479 0.000832 12 H -0.288885 1.360627 6.006487 0.134082 0.995220 0.70602699E+01 0.67592356E+02 1.683542 1.581526 -1.046715 2.397441 0.997190 3.454636 9.743217 0.481578 1.328504 -0.698050 0.022063 0.030049 0.012210 0.039228 0.012322 -0.006124 0.003430 -0.003696 -0.017317 -0.014833 -0.000614 0.015447 1.729401 1.691727 0.417195 0.117952 1.999398 0.322014 1.497076 0.000782 13 H 3.642172 10.099821 6.659098 0.130587 1.134345 0.86102451E+01 0.85779610E+02 1.770368 1.697811 -1.131860 2.348656 0.996817 3.473554 9.678705 0.489715 1.255436 -0.714965 -0.031118 -0.011640 0.020327 0.038949 0.014455 -0.007192 -0.000585 0.004360 -0.013261 -0.014431 -0.003931 0.018362 1.782091 2.056995 0.189848 -0.359754 1.575136 -0.010214 1.714142 0.000408 14 H 4.223991 8.890874 4.780070 0.101536 1.031474 0.72856674E+01 0.71258668E+02 1.800634 1.660490 -1.453844 2.186690 0.992737 3.966810 11.819376 0.441269 1.419171 -0.677390 -0.032438 -0.035475 -0.010751 0.049258 0.008227 -0.004519 0.004014 0.000007 -0.011734 -0.011242 0.001048 0.010194 1.882457 1.849015 0.489720 0.155981 2.205429 0.270143 1.592926 0.000665 15 H 3.405438 6.778565 2.374028 0.105426 1.112057 0.79445273E+01 0.79237980E+02 1.879354 1.723681 -1.465963 2.181922 0.992640 3.976964 11.885150 0.437889 1.402417 -0.680817 0.024836 -0.000814 0.041200 0.048114 -0.007941 0.007163 0.000701 -0.004530 0.017212 -0.013200 0.002858 0.010341 1.966305 1.889443 0.048188 0.499514 1.524218 0.227934 2.485252 0.000490 16 H 4.153469 5.232810 0.832387 0.134088 1.086121 0.81263405E+01 0.80128091E+02 1.752984 1.675304 -1.081284 2.380665 0.997228 3.430502 9.639301 0.479615 1.295160 -0.706482 0.032693 -0.021847 0.009785 0.040520 -0.011813 0.010994 0.000129 0.006788 -0.001470 -0.015661 -0.001561 0.017222 1.773970 2.091780 -0.400575 0.094989 1.721071 0.047348 1.509060 0.000540 17 H 3.588352 6.206446 10.793945 0.126349 1.114476 0.82059220E+01 0.81063509E+02 1.766561 1.667482 -1.246867 2.292033 0.995480 3.559054 9.991033 0.487958 1.270650 -0.710274 -0.023292 -0.005452 -0.030369 0.038659 -0.010472 0.010737 -0.000307 0.011482 0.013319 -0.015780 -0.001385 0.017165 1.803715 1.749172 0.074981 0.419191 1.500075 0.254753 2.161896 0.000334 18 H 5.529858 7.778952 0.036940 0.095080 1.160431 0.85242238E+01 0.84872852E+02 1.809256 1.694496 -1.026898 2.380560 0.997574 3.593248 10.072388 0.487006 1.263157 -0.712498 -0.039156 0.026804 -0.014827 0.049714 -0.013150 0.014156 -0.000384 0.012323 0.012416 -0.019390 -0.002234 0.021624 1.860872 2.172525 -0.551037 0.068871 1.945020 0.029352 1.465071 0.000503 19 C 3.012355 5.429105 7.649836 0.080784 26.963140 0.33322982E+03 0.73541487E+04 7.895802 6.144864 0.211880 2.084258 0.999745 26.098282 73.468711 0.653139 0.424925 -1.055402 -0.029969 -0.040926 -0.008495 0.051432 -0.006807 -0.011757 0.039424 0.019908 -0.044607 -0.048915 0.009994 0.038921 8.908230 8.373177 1.486131 1.975050 8.519131 -3.530711 9.832382 -0.000293 20 C 2.718579 6.199749 6.533994 -0.150792 32.931334 0.43822514E+03 0.10320201E+05 8.926374 6.992258 0.100480 2.008032 0.999631 29.254428 84.094172 0.621651 0.418378 -1.063260 -0.000405 -0.015508 -0.009264 0.018068 0.002085 -0.016664 0.004529 -0.013555 -0.032090 -0.024016 0.010687 0.013329 10.049263 9.274261 1.080419 2.750249 9.477220 -4.341257 11.396307 0.004336 21 C 1.620900 5.865170 5.762927 0.037869 35.240237 0.41948966E+03 0.97020765E+04 9.366889 6.828725 0.073426 2.037348 0.999212 26.415500 73.514343 0.635292 0.416859 -1.071859 0.012835 -0.025410 0.023823 0.037121 -0.007239 -0.024399 0.023970 0.018356 -0.037836 -0.036849 -0.001759 0.038609 11.298554 9.250117 1.176142 2.691691 11.320569 -6.153024 13.324975 0.004649 22 C 0.852947 4.772214 6.154740 -0.154257 32.417293 0.43587646E+03 0.10270664E+05 8.859863 6.989352 0.091472 2.003769 0.999666 29.504956 85.367976 0.618485 0.420283 -1.060031 0.008397 0.013220 -0.000922 0.015688 0.000924 -0.005176 0.023924 0.013674 -0.002057 -0.028174 0.006891 0.021283 9.945698 8.646205 1.809373 1.378112 10.502395 -4.710120 10.688493 0.004266 23 C 1.202053 4.053986 7.281418 0.084847 28.125855 0.36732943E+03 0.83389227E+04 8.291577 6.571699 -0.064772 1.994222 0.998873 26.866405 77.686534 0.611957 0.440891 -1.041658 0.035753 0.031067 0.021612 0.052062 -0.005137 -0.024086 0.038380 0.020528 -0.081167 -0.056924 0.011037 0.045887 9.296623 8.913456 1.519216 2.083501 9.096757 -3.325106 9.879655 -0.000880 24 C 1.230862 6.670388 4.535525 0.548684 23.974604 0.26413629E+03 0.55471985E+04 7.657869 5.755234 -0.097039 2.016061 0.999129 23.052405 65.084196 0.620199 0.470250 -1.020299 0.003527 0.029304 -0.044980 0.053799 -0.041620 -0.056051 0.060423 -0.012482 -0.025944 -0.068160 -0.037583 0.105743 8.987835 7.870447 1.085630 1.707886 8.970220 -4.195846 10.122839 -0.001193 25 C -0.616524 1.094085 10.742228 0.094340 27.852967 0.35162603E+03 0.79081131E+04 8.278298 6.456836 -0.093864 1.992926 0.998316 26.568592 76.859761 0.612526 0.444621 -1.037837 -0.043374 0.012742 0.024124 0.051241 0.030617 0.002168 0.045892 0.001088 -0.020956 -0.054876 -0.001311 0.056187 9.376329 9.103819 -2.792066 -0.549459 8.573269 -3.481519 10.451899 -0.001193 26 C -0.166816 0.157266 11.657116 -0.150370 32.147790 0.43014708E+03 0.10084344E+05 8.762888 6.902776 0.152582 2.026216 0.999729 29.151436 83.646870 0.628946 0.415396 -1.065017 -0.009651 0.004143 0.002782 0.010865 -0.000397 -0.000364 0.019570 0.002694 -0.019074 -0.022257 0.004504 0.017753 9.858613 8.921118 -2.248742 -0.636496 9.197940 -4.589173 11.456782 0.003342 27 C 3.655715 11.114702 0.529231 0.025883 34.808236 0.42299691E+03 0.97961661E+04 9.249801 6.835817 0.119102 2.050221 0.999277 26.476293 73.550438 0.638428 0.414262 -1.074348 -0.015688 0.019852 -0.030891 0.039931 0.026875 0.005576 0.023115 0.023009 -0.055684 -0.037520 -0.006192 0.043712 11.038929 9.969340 -3.472004 0.007985 10.854931 -5.650714 12.292515 0.003383 28 C 0.553961 0.739420 0.736589 -0.147926 32.681604 0.43674237E+03 0.10295709E+05 8.914925 7.009686 0.013804 1.978004 0.999572 29.490716 85.333399 0.615846 0.421894 -1.059066 0.002548 -0.019657 -0.012130 0.023238 0.015218 -0.005875 0.022484 0.011348 0.014462 -0.032065 0.008953 0.023113 10.015592 9.703585 -3.114407 -0.272262 9.969178 -4.334517 10.374013 0.004111 29 C 2.741608 1.669562 12.108033 0.083423 27.143531 0.34325692E+03 0.76328335E+04 7.944575 6.250028 0.170870 2.067093 0.999755 26.308785 74.374357 0.645452 0.426752 -1.054126 0.035038 -0.006689 -0.035927 0.050628 0.015068 -0.012228 0.036738 0.000605 -0.061148 -0.050641 0.014618 0.036023 8.903222 8.390703 -2.529044 -0.713692 8.784998 -3.526271 9.533966 -0.000022 30 C 4.108406 10.131042 1.574887 0.581500 24.025573 0.25006146E+03 0.51860612E+04 7.655133 5.607618 0.007391 2.058845 0.999441 22.544074 63.484363 0.626288 0.471565 -1.018436 0.029162 -0.042075 0.039620 0.064734 0.030460 0.019754 0.080994 -0.072185 0.006068 -0.064899 -0.045170 0.110069 9.063147 10.542743 -1.758185 -0.483078 7.740217 -3.645277 8.906482 0.000821 31 C 1.438441 11.005411 4.663585 0.079816 27.015021 0.33407540E+03 0.73776200E+04 7.909073 6.156398 0.205801 2.082150 0.999746 26.123145 73.567152 0.651920 0.425442 -1.055061 -0.030431 -0.040894 0.008373 0.051657 -0.006900 0.011657 -0.039330 0.019249 -0.045716 -0.048813 0.009912 0.038901 8.922729 8.381780 1.488293 -1.973362 8.537484 3.541374 9.848922 -0.000292 32 C -0.826076 0.623438 5.779427 -0.149835 32.897843 0.43774108E+03 0.10306025E+05 8.920415 6.988734 0.101559 2.008547 0.999652 29.237810 84.036961 0.621758 0.418419 -1.063227 -0.000361 -0.015167 0.009287 0.017788 0.002005 0.016216 -0.004609 -0.013538 -0.033645 -0.023830 0.010334 0.013495 10.041193 9.267330 1.081656 -2.745487 9.471767 4.336532 11.384481 0.004334 33 C 3.194832 0.288861 6.550494 0.037448 35.271116 0.41996466E+03 0.97157009E+04 9.371050 6.831913 0.075274 2.037685 0.999223 26.431146 73.565157 0.635245 0.416776 -1.071925 0.012194 -0.025238 -0.023161 0.036360 -0.007290 0.024154 -0.023581 0.017913 -0.040506 -0.036797 -0.001451 0.038248 11.303186 9.252160 1.175222 -2.692943 11.325971 6.157101 13.331428 0.004652 34 C 4.397608 10.348524 6.158681 -0.154086 32.401428 0.43567047E+03 0.10264428E+05 8.857411 6.988321 0.092770 2.004329 0.999627 29.492844 85.322589 0.618459 0.420358 -1.060001 0.008913 0.012974 -0.000004 0.015740 0.000186 0.005040 -0.023815 0.014502 -0.003917 -0.028254 0.007221 0.021033 9.942421 8.640515 1.808284 -1.375273 10.501631 4.710347 10.685118 0.004266 35 C 4.746733 9.630293 5.032003 0.083522 28.201928 0.36863027E+03 0.83762335E+04 8.307963 6.585019 -0.068097 1.992382 0.998821 26.911755 77.865391 0.611074 0.441118 -1.041477 0.034906 0.030557 -0.021513 0.051137 -0.004914 0.023937 -0.037832 0.019818 -0.082822 -0.056679 0.011346 0.045333 9.314961 8.929743 1.520878 -2.087891 9.114589 3.333080 9.900551 -0.000877 36 C 2.804773 1.094081 7.777896 0.549180 23.943761 0.26373812E+03 0.55366430E+04 7.651157 5.750742 -0.100496 2.015589 0.999135 23.033701 65.014494 0.620478 0.470225 -1.020332 0.004255 0.029244 0.045901 0.054591 -0.041791 0.055538 -0.060105 -0.012804 -0.025354 -0.067448 -0.037873 0.105321 8.979241 7.863940 1.085100 -1.706261 8.961971 4.190339 10.111811 -0.001197 37 C 2.928214 6.670384 1.571193 0.094577 27.817419 0.35101652E+03 0.78906957E+04 8.268819 6.448685 -0.094623 1.993084 0.998393 26.549575 76.777596 0.613299 0.444269 -1.038080 -0.042293 0.012246 -0.023848 0.050074 0.030165 -0.002472 -0.045695 0.000537 -0.020513 -0.054246 -0.001725 0.055971 9.365856 9.092008 -2.786577 0.552444 8.561552 3.477282 10.444009 -0.001197 38 C 3.377936 5.733563 0.656305 -0.149679 32.138117 0.42993692E+03 0.10078275E+05 8.761584 6.901188 0.155987 2.027135 0.999723 29.145778 83.628299 0.629000 0.415407 -1.065000 -0.008822 0.002770 -0.003156 0.009771 -0.001485 0.000136 -0.019594 0.003244 -0.020280 -0.022578 0.004905 0.017673 9.857708 8.919299 -2.248674 0.636570 9.196868 4.589467 11.456959 0.003345 39 C 0.110961 5.538405 11.784190 0.027045 34.788240 0.42270888E+03 0.97883386E+04 9.249072 6.835613 0.114508 2.048877 0.999272 26.463714 73.523653 0.638107 0.414519 -1.074125 -0.016496 0.020237 0.030412 0.040082 0.026129 -0.005393 -0.022589 0.022410 -0.056041 -0.036792 -0.005977 0.042770 11.037719 9.968058 -3.470406 -0.006388 10.852199 5.649500 12.292899 0.003375 40 C -1.020067 6.315743 11.576832 -0.147661 32.643836 0.43609093E+03 0.10276286E+05 8.907342 7.004011 0.007275 1.976419 0.999559 29.469967 85.250242 0.616168 0.421840 -1.059123 0.001151 -0.018905 0.011399 0.022106 0.015461 0.006940 -0.022072 0.010981 0.014289 -0.032284 0.009832 0.022452 10.006549 9.694188 -3.108230 0.275598 9.957218 4.329464 10.368241 0.004115 41 C 6.286368 7.245857 0.205388 0.082821 27.151078 0.34340232E+03 0.76367152E+04 7.947658 6.253646 0.167164 2.066139 0.999731 26.308320 74.371109 0.644923 0.427066 -1.053955 0.034327 -0.006825 0.035642 0.049953 0.014731 0.011798 -0.036196 -0.001330 -0.064168 -0.050108 0.013793 0.036315 8.906216 8.388860 -2.525371 0.713762 8.787654 3.530775 9.542134 -0.000027 42 C 0.563668 4.554743 10.738534 0.580439 24.049534 0.25037125E+03 0.51939423E+04 7.658767 5.610160 0.011386 2.059916 0.999457 22.558811 63.528733 0.626320 0.471408 -1.018550 0.029582 -0.041959 -0.039800 0.064959 0.030596 -0.019697 -0.080831 -0.072434 0.004871 -0.064868 -0.045126 0.109993 9.067517 10.548180 -1.758859 0.484103 7.742791 3.646799 8.911578 0.000824 43 N 2.280793 4.388566 8.034015 -0.196479 36.149799 0.51972011E+03 0.12559027E+05 9.183322 7.413955 -0.051970 2.011192 0.999131 27.588529 76.029477 0.639084 0.396608 -1.095882 -0.029171 0.069660 -0.111424 0.134606 0.010751 -0.014747 0.040874 0.043628 -0.122428 -0.069452 0.024191 0.045261 10.353680 10.439709 2.235862 2.009422 10.276432 -3.215742 10.344899 0.061604 44 N -1.699207 1.852464 10.948355 -0.208668 37.106488 0.53123461E+03 0.12903317E+05 9.333374 7.482594 0.011018 2.024911 0.999404 27.874622 76.928003 0.638031 0.395229 -1.097217 0.042721 -0.089766 0.091641 0.135208 0.009361 -0.042634 0.043394 0.021616 -0.022248 -0.068158 0.012579 0.055579 10.579860 10.798580 -3.051717 -1.478010 9.496172 -3.155045 11.444828 0.054818 45 N 5.825486 9.964871 4.279406 -0.194546 35.999615 0.51710886E+03 0.12477956E+05 9.152209 7.390831 -0.040039 2.015963 0.999144 27.517286 75.734089 0.640780 0.396128 -1.096411 -0.029796 0.069455 0.111866 0.135003 0.010790 0.014290 -0.040652 0.044327 -0.122198 -0.069188 0.023705 0.045482 10.316621 10.403386 2.228909 -2.000498 10.240682 3.200676 10.305795 0.061605 46 N 1.845534 7.428762 1.365066 -0.207508 37.108063 0.53125850E+03 0.12904839E+05 9.336354 7.484931 0.005445 2.023234 0.999406 27.873087 76.942109 0.637615 0.395459 -1.096990 0.042953 -0.090164 -0.091954 0.135757 0.008853 0.042856 -0.043310 0.021816 -0.022980 -0.068054 0.012111 0.055943 10.583416 10.801705 -3.052995 1.477967 9.500076 3.156536 11.448468 0.054814 47 O 2.017214 7.618360 4.229660 -0.528453 40.833969 0.62129482E+03 0.15505269E+05 9.550964 7.824262 0.115892 2.088750 0.995656 27.911415 75.064836 0.664208 0.369505 -1.129370 -0.014209 -0.024259 -0.012817 0.030898 0.016654 -0.030661 -0.018967 -0.042933 -0.051258 -0.045831 -0.003192 0.049023 10.925214 8.956156 2.612166 -0.978551 13.221001 -4.634717 10.598486 0.069660 48 O 5.304590 6.382649 3.941526 -0.566656 32.450545 0.51545259E+03 0.12248704E+05 7.982016 6.999791 0.814195 2.299113 0.998012 27.839806 72.511151 0.723089 0.356462 -1.142197 0.006072 -0.001987 0.007822 0.010100 -0.028022 0.017751 0.092741 0.119478 -0.042251 -0.133539 0.060110 0.073428 8.516354 10.775866 0.912908 3.372031 6.098096 -0.366451 8.675101 -0.000363 49 O 5.324673 9.746276 1.456924 -0.569429 45.272075 0.66132170E+03 0.16735457E+05 10.123431 7.997191 0.153381 2.079500 0.997756 28.721726 77.354266 0.667402 0.362655 -1.136589 -0.027980 -0.006190 0.013702 0.031764 -0.027451 0.019898 0.033986 0.041960 -0.093188 -0.064823 0.014610 0.050212 11.818857 17.384579 -5.239472 1.666515 9.863246 -1.880287 8.208747 0.052590 50 O 3.313178 9.773044 2.457020 -0.574744 43.756461 0.66376189E+03 0.16831899E+05 9.951632 8.113799 0.104296 2.073117 0.994709 28.703150 77.673313 0.649408 0.371935 -1.128142 0.020652 -0.000795 0.000559 0.020675 0.060558 -0.038240 0.037949 -0.030462 0.073868 -0.098119 0.043074 0.055045 11.306641 13.489699 2.537894 -4.670327 8.152760 -2.717656 12.277463 -0.000789 51 O 3.591121 2.042055 8.083761 -0.528344 40.816974 0.62101539E+03 0.15496060E+05 9.547251 7.821715 0.120411 2.090160 0.995631 27.906118 75.037380 0.664438 0.369431 -1.129462 -0.014295 -0.023582 0.013023 0.030497 0.016078 0.030870 0.018808 -0.042449 -0.050861 -0.045909 -0.002552 0.048461 10.920384 8.953619 2.611893 0.977471 13.216003 4.631295 10.591530 0.069708 52 O 1.759892 0.806345 8.371895 -0.567188 32.503998 0.51655952E+03 0.12282154E+05 7.992187 7.008660 0.811312 2.297737 0.998011 27.861762 72.600302 0.722389 0.356600 -1.142034 0.005514 -0.002337 -0.008151 0.010114 -0.028691 -0.018005 -0.093071 0.119344 -0.040081 -0.133980 0.060580 0.073400 8.527181 10.789284 0.914352 -3.376255 6.106159 0.367512 8.686100 -0.000366 53 O 1.779934 4.169978 10.856497 -0.569105 45.241423 0.66082825E+03 0.16719467E+05 10.117927 7.993625 0.151256 2.079014 0.997724 28.712748 77.316207 0.667640 0.362602 -1.136656 -0.027648 -0.006181 -0.013953 0.031581 -0.026950 -0.020183 -0.033922 0.042305 -0.092121 -0.064635 0.014833 0.049802 11.811729 17.373327 -5.235339 -1.664800 9.856872 1.877705 8.204987 0.052642 54 O -0.231544 4.196743 9.856401 -0.574208 43.727815 0.66320349E+03 0.16813922E+05 9.946954 8.110020 0.043038 2.053433 0.994486 28.692290 77.630904 0.649614 0.371902 -1.128186 0.021151 -0.000798 -0.000194 0.021167 0.061110 0.038303 -0.037864 -0.030280 0.073764 -0.098545 0.043395 0.055150 11.301418 13.483813 2.535666 4.669469 8.147507 2.715129 12.272934 -0.000792 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 1.999798 The total net atomic charge of the unit cell is -0.000000 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= 11270 The rms potential error without charges in kcal/mol is= 2.63396 The rms potential error with partial charges in kcal/mol is= 0.39935 The RRMSE value at monopole order= 0.15161 The rms potential error with partial charges and cloud penetration in kcal/mol is= 0.38639 The RRMSE value at monopole order with cloud penetration is= 0.14670 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.31802 The RRMSE value at dipole order= 0.12074 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.29994 The RRMSE value at dipole order with cloud penetration= 0.11387 ****************************************************** 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.