136 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 9.276100 0.000000 0.000000 }, { -4.638123 10.578477 0.000000 }, { 0.000000 -4.824734 16.579345 }] Nd 1.707381 5.819984 15.368058 2.060462 Nd 6.345500 -2.478608 9.500959 2.061432 Nd 2.930596 -0.066241 1.211287 2.060462 Nd -1.707523 8.232351 7.078386 2.061431 Cu -0.650371 2.825372 2.230253 0.336373 Cu 3.987654 5.340738 6.059419 0.336549 Cu 5.288348 2.928371 14.349092 0.336376 Cu 0.650323 0.413005 10.519926 0.336549 H 4.301313 -1.678071 12.920284 0.136604 H 3.288356 -0.195572 11.482854 0.093292 H -0.229136 -1.290386 12.693147 0.098211 H 0.679929 -2.744599 14.215130 0.133058 H -1.640067 7.338263 0.905232 0.129889 H -1.856189 5.361758 2.040917 0.092375 H 0.959123 -1.081143 16.518001 0.099774 H 1.276355 0.872126 15.345842 0.128907 H -0.336781 5.019447 11.948734 0.136983 H -1.349724 3.536948 13.386163 0.092038 H 4.408874 4.631762 12.175871 0.097717 H -3.958175 6.085975 10.653887 0.133703 H 2.998015 0.827847 7.384440 0.129824 H 2.781870 2.804352 6.248755 0.092978 H 5.597151 4.422519 8.351016 0.099420 H 5.914405 2.469250 9.523176 0.127208 H 0.336664 7.431814 3.659061 0.136604 H 1.349621 5.949315 5.096491 0.093292 H 4.867113 7.044129 3.886198 0.098211 H 3.958048 8.498342 2.364215 0.133058 H 6.278044 -1.584520 15.674113 0.129889 H 6.494166 0.391985 14.538428 0.092376 H 3.678854 6.834886 0.061344 0.099774 H 3.361622 4.881617 1.233503 0.128907 H 4.974758 0.734296 4.630611 0.136983 H 5.987701 2.216795 3.193182 0.092038 H 0.229103 1.121981 4.403474 0.097717 H 8.596152 -0.332232 5.925458 0.133703 H 1.639962 4.925896 9.194905 0.129824 H 1.856107 2.949391 10.330590 0.092978 H -0.959174 1.331224 8.228329 0.099419 H -1.276428 3.284493 7.056169 0.127206 C 3.238281 -3.406286 14.637904 0.637361 C 2.594514 -2.403974 13.709129 0.016218 C 3.373703 -1.618127 12.888783 -0.131604 C 2.756838 -0.739065 12.020025 0.078309 C 0.695691 -1.372749 12.736253 0.081168 C 1.232782 -2.255892 13.648117 -0.149159 C 0.201237 3.292791 15.743912 0.593074 C -0.101156 1.943761 16.343918 0.025793 C -1.069582 6.628348 0.712912 -0.131345 C -1.199440 5.433856 1.386033 0.073686 C 0.448932 4.489251 0.160820 0.089348 C 0.645579 0.836255 16.028911 -0.151931 C 4.789183 5.105782 16.189399 0.505352 C 2.263301 6.254923 12.138070 0.501185 C -1.399831 6.747662 10.231114 0.636982 C -2.043587 5.745350 11.159889 0.015242 C -1.264391 4.959503 11.980235 -0.133787 C -1.881247 4.080441 12.848992 0.079813 C 5.333701 4.714125 12.132765 0.079276 C -3.405317 5.597268 11.220901 -0.147526 C 4.839323 0.048585 9.125106 0.593946 C 4.536914 1.397615 8.525099 0.021898 C 3.568490 1.537762 7.576761 -0.129289 C 3.438618 2.732254 6.903639 0.071858 C 5.086972 3.676859 8.128853 0.090802 C 5.283632 2.505121 8.840107 -0.147626 C 0.151195 -1.764406 8.679619 0.509664 C 6.901413 -2.913547 12.730947 0.501132 C 1.399696 9.160029 1.941441 0.637361 C 2.043463 8.157717 2.870216 0.016218 C 1.264274 7.371870 3.690562 -0.131603 C 1.881139 6.492808 4.559320 0.078309 C 3.942286 7.126492 3.843092 0.081167 C 3.405195 8.009635 2.931228 -0.149159 C 4.436740 2.460952 0.835433 0.593074 C 4.739133 3.809982 0.235427 0.025793 C 5.707559 -0.874605 15.866433 -0.131344 C 5.837417 0.319887 15.193312 0.073687 C 4.189045 1.264492 16.418525 0.089349 C 3.992398 4.917488 0.550434 -0.151930 C -0.151206 0.647961 0.389946 0.505353 C 2.374676 -0.501180 4.441275 0.501186 C 6.037808 -0.993919 6.348231 0.636982 C 6.681564 0.008393 5.419456 0.015241 C 5.902368 0.794240 4.599110 -0.133788 C 6.519224 1.673302 3.730353 0.079813 C -0.695724 1.039618 4.446580 0.079276 C 8.043294 0.156475 5.358444 -0.147525 C -0.201346 5.705158 7.454239 0.593946 C 0.101063 4.356128 8.054246 0.021898 C 1.069487 4.215981 9.002584 -0.129294 C 1.199359 3.021489 9.675706 0.071855 C -0.448995 2.076884 8.450492 0.090797 C -0.645655 3.248622 7.739238 -0.147630 C 4.486782 7.518149 7.899726 0.509666 C -2.263436 8.667290 3.848398 0.501132 N 1.434066 -0.635526 11.917233 -0.185329 N -0.427661 4.377596 1.140659 -0.177063 N -3.204018 3.976902 12.951784 -0.183172 N 4.210381 3.788514 7.149014 -0.178170 N 3.203911 6.389269 4.662112 -0.185329 N 5.065638 1.376147 15.438686 -0.177063 N 7.841995 1.776841 3.627561 -0.183172 N 0.427596 1.965229 9.430331 -0.178170 O 4.385737 -3.796003 14.331849 -0.654213 O 2.572257 -3.735326 15.644270 -0.648079 O 1.148328 3.396108 14.940311 -0.591352 O -0.460157 4.297718 16.133692 -0.714184 O 3.969180 4.758794 15.305388 -0.583030 O -3.454484 4.476566 16.510043 -0.586150 O 2.099119 5.304222 12.941837 -0.600488 O 2.458102 6.170106 10.904235 -0.606375 O -0.252380 7.137379 10.537169 -0.653590 O -2.065855 7.076702 9.224748 -0.648152 O 5.786412 -0.054732 9.928707 -0.591525 O 4.177944 -0.956342 8.735325 -0.714253 O 8.607284 -1.417418 9.563629 -0.584549 O 1.183621 -1.135190 8.358974 -0.589562 O 6.737221 -1.962846 11.927181 -0.600332 O 7.096208 -2.828730 13.964782 -0.607063 O 0.252240 9.549746 2.247496 -0.654212 O 2.065720 9.489069 0.935075 -0.648079 O 3.489649 2.357635 1.639034 -0.591351 O 5.098134 1.456025 0.445653 -0.714184 O 0.668797 0.994949 1.273957 -0.583029 O 8.092461 1.277177 0.069302 -0.586150 O 2.538858 0.449521 3.637508 -0.600488 O 2.179875 -0.416363 5.675110 -0.606376 O 4.890357 -1.383636 6.042176 -0.653590 O 6.703832 -1.322959 7.354597 -0.648152 O -1.148435 5.808475 6.650638 -0.591527 O 0.460033 6.710085 7.844020 -0.714255 O -3.969307 7.171161 7.015716 -0.584548 O 3.454356 6.888933 8.220371 -0.589561 O -2.099244 7.716589 4.652164 -0.600331 O -2.458231 8.582473 2.614563 -0.607063 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 Nd 1.707381 5.819984 15.368058 2.060462 190.789557 0.49914733E+04 0.19088432E+06 21.058831 18.573012 2.751534 2.503850 0.999565 86.233635 211.106446 0.618013 0.259160 -1.355883 -0.000114 0.007880 0.007779 0.011073 -0.036497 0.012029 0.043031 -0.109437 -0.022447 -0.072493 -0.012978 0.085471 23.403403 26.084309 -1.575314 2.414049 19.546954 -4.339385 24.578947 -0.000009 2 Nd 6.345500 -2.478608 9.500959 2.061432 190.587979 0.49850870E+04 0.19057098E+06 21.038704 18.556394 2.756036 2.505378 0.999571 86.196107 210.947019 0.618552 0.259027 -1.356113 -0.000051 -0.008415 -0.007978 0.011596 0.035911 -0.011767 0.042624 -0.109076 -0.023509 -0.071643 -0.013329 0.084972 23.379621 26.051660 1.570995 -2.411042 19.525946 -4.334362 24.561258 -0.000019 3 Nd 2.930596 -0.066241 1.211287 2.060462 190.789461 0.49914705E+04 0.19088418E+06 21.058820 18.573003 2.751535 2.503850 0.999565 86.233625 211.106389 0.618013 0.259159 -1.355883 0.000114 -0.007880 -0.007779 0.011073 -0.036497 0.012029 0.043031 -0.109437 -0.022447 -0.072493 -0.012978 0.085472 23.403390 26.084302 -1.575316 2.414047 19.546949 -4.339378 24.578918 -0.000011 4 Nd -1.707523 8.232351 7.078386 2.061431 190.588136 0.49850921E+04 0.19057123E+06 21.038721 18.556408 2.756036 2.505378 0.999571 86.196132 210.947132 0.618552 0.259028 -1.356113 0.000051 0.008414 0.007978 0.011595 0.035911 -0.011767 0.042624 -0.109076 -0.023508 -0.071643 -0.013329 0.084972 23.379640 26.051697 1.571006 -2.411042 19.525967 -4.334365 24.561255 -0.000016 5 Cu -0.650371 2.825372 2.230253 0.336373 92.347873 0.17381215E+04 0.54488129E+05 18.047140 14.817047 0.714080 2.028565 0.999109 52.456492 143.759147 0.412487 0.473668 -1.092768 0.075813 -0.143358 -0.104461 0.192902 -0.025333 0.029603 -0.030009 0.099545 -0.157844 -0.072460 -0.018855 0.091315 20.648239 12.231048 4.149952 -4.479881 28.049678 -10.060069 21.663991 0.000154 6 Cu 3.987654 5.340738 6.059419 0.336549 92.236107 0.17351819E+04 0.54371195E+05 18.030441 14.802220 0.714902 2.029135 0.999091 52.428668 143.634935 0.412802 0.473522 -1.092888 0.076014 0.144285 0.104590 0.193740 0.024545 -0.028940 -0.028942 0.101035 -0.156489 -0.071408 -0.019487 0.090895 20.630128 12.220458 -4.148433 4.477626 28.021917 -10.053210 21.648010 0.000150 7 Cu 5.288348 2.928371 14.349092 0.336376 92.347060 0.17381036E+04 0.54487419E+05 18.047034 14.816969 0.714081 2.028567 0.999109 52.456269 143.758275 0.412488 0.473668 -1.092768 -0.075813 0.143356 0.104459 0.192899 -0.025333 0.029607 -0.030006 0.099551 -0.157849 -0.072460 -0.018859 0.091319 20.648113 12.230975 4.149917 -4.479847 28.049493 -10.060000 21.663870 0.000153 8 Cu 0.650323 0.413005 10.519926 0.336549 92.233956 0.17351357E+04 0.54369370E+05 18.030170 14.802026 0.714896 2.029139 0.999091 52.428053 143.632609 0.412805 0.473522 -1.092888 -0.076017 -0.144276 -0.104581 0.193730 0.024546 -0.028948 -0.028928 0.101048 -0.156497 -0.071400 -0.019504 0.090904 20.629797 12.220284 -4.148349 4.477544 28.021431 -10.053012 21.647676 0.000158 9 H 4.301313 -1.678071 12.920284 0.136604 0.879492 0.64005150E+01 0.60686340E+02 1.633745 1.572332 -1.314257 2.275153 0.993890 3.673059 10.821836 0.445990 1.448454 -0.673054 0.038435 -0.005899 -0.000405 0.038888 0.001478 0.002403 -0.007931 0.015938 -0.016572 -0.013609 0.002522 0.011087 1.647024 2.185616 -0.089279 0.054953 1.357060 -0.014211 1.398395 0.000002 10 H 3.288356 -0.195572 11.482854 0.093292 1.120200 0.82179737E+01 0.81960978E+02 1.840109 1.720481 -1.142605 2.336053 0.995037 3.739161 10.867738 0.454671 1.350723 -0.693115 0.032424 0.021064 -0.026803 0.047047 0.006019 -0.003485 -0.011435 0.010867 -0.014232 -0.015481 0.000973 0.014508 1.878452 1.821673 0.329811 -0.406346 1.840427 -0.459114 1.973257 0.000007 11 H -0.229136 -1.290386 12.693147 0.098211 1.109538 0.80020699E+01 0.79492217E+02 1.841086 1.705423 -1.231270 2.290180 0.994769 3.813658 11.160150 0.452367 1.362992 -0.689689 -0.046420 0.000870 -0.000432 0.046430 -0.002926 -0.004142 -0.007921 0.014488 -0.009623 -0.013523 0.003371 0.010152 1.893031 2.709355 -0.031463 0.064697 1.465135 -0.028495 1.504603 0.000003 12 H 0.679929 -2.744599 14.215130 0.133058 0.861566 0.62303375E+01 0.58587014E+02 1.603127 1.545023 -1.258250 2.301009 0.994401 3.620254 10.569679 0.453343 1.436777 -0.675443 -0.021747 -0.021336 0.024600 0.039157 0.001996 -0.006624 -0.009100 0.003018 -0.005051 -0.011295 -0.000628 0.011923 1.612676 1.662592 0.205707 -0.260202 1.526768 -0.257580 1.648669 0.000001 13 H -1.640067 7.338263 0.905232 0.129889 0.943325 0.66991861E+01 0.64441008E+02 1.723979 1.615339 -1.397514 2.220883 0.993175 3.894483 11.671916 0.435942 1.460618 -0.669621 -0.025189 0.025432 0.005157 0.036164 -0.005796 -0.004142 -0.005729 0.006308 -0.021764 -0.012484 0.002229 0.010255 1.777887 1.760819 -0.434363 -0.151423 2.054680 0.193388 1.518164 0.000001 14 H -1.856189 5.361758 2.040917 0.092375 1.157584 0.88023903E+01 0.89025973E+02 1.859327 1.766089 -1.146839 2.333598 0.995234 3.730331 10.804990 0.455758 1.328788 -0.698182 -0.036577 0.006796 0.033393 0.049992 -0.005483 -0.016869 0.000006 0.010239 -0.006080 -0.016286 -0.003899 0.020185 1.871096 2.012590 0.054746 -0.500039 1.608280 -0.036758 1.992418 0.000008 15 H 0.959123 -1.081143 16.518001 0.099774 0.945790 0.65826069E+01 0.62366806E+02 1.666584 1.556149 -1.053497 2.382398 0.996392 3.635547 10.439676 0.468614 1.379544 -0.686607 0.023880 -0.039599 -0.011298 0.047603 -0.006550 -0.010930 -0.000828 -0.008778 -0.018822 -0.015967 0.003443 0.012524 1.716487 1.660254 -0.441080 -0.172287 2.075614 0.220354 1.413593 0.000001 16 H 1.276355 0.872126 15.345842 0.128907 0.983032 0.73832238E+01 0.71908233E+02 1.705093 1.647234 -1.138615 2.351108 0.996103 3.611543 10.476452 0.456329 1.378148 -0.687548 0.022812 0.003329 -0.030509 0.038240 -0.005484 -0.014420 -0.000255 0.001849 0.011617 -0.014828 -0.001820 0.016648 1.703551 1.804932 -0.042553 -0.408949 1.496133 0.032935 1.809587 0.000005 17 H -0.336781 5.019447 11.948734 0.136983 0.879742 0.64002206E+01 0.60656948E+02 1.631048 1.569908 -1.300950 2.280405 0.994126 3.667576 10.788257 0.447544 1.444059 -0.673853 0.038200 0.005871 0.000887 0.038659 -0.001503 -0.002546 -0.007927 0.015909 -0.016690 -0.013636 0.002505 0.011131 1.644250 2.181248 0.089013 -0.054813 1.355142 -0.014164 1.396361 0.000002 18 H -1.349724 3.536948 13.386163 0.092038 1.123400 0.82445944E+01 0.82266287E+02 1.840851 1.721123 -1.134305 2.338401 0.995155 3.743363 10.871056 0.455583 1.347367 -0.693772 0.032356 -0.021531 0.027159 0.047414 -0.006109 0.003559 -0.011673 0.011332 -0.014709 -0.015872 0.001049 0.014824 1.879249 1.822510 -0.329965 0.406564 1.841141 -0.459338 1.974097 0.000007 19 H 4.408874 4.631762 12.175871 0.097717 1.111925 0.80253915E+01 0.79799967E+02 1.845324 1.709120 -1.242550 2.285584 0.994577 3.821888 11.197840 0.451294 1.364929 -0.689288 -0.046443 -0.000942 0.000502 0.046455 0.002962 0.004043 -0.007577 0.014411 -0.010295 -0.013193 0.003025 0.010168 1.897506 2.716417 0.031472 -0.064901 1.468218 -0.028669 1.507883 0.000003 20 H -3.958175 6.085975 10.653887 0.133703 0.862605 0.62373498E+01 0.58648141E+02 1.601751 1.543761 -1.246799 2.305335 0.994572 3.617202 10.547811 0.454632 1.432820 -0.676155 -0.022568 0.021131 -0.024604 0.039512 -0.001844 0.006562 -0.009152 0.003012 -0.005223 -0.011386 -0.000433 0.011819 1.611264 1.661025 -0.205413 0.259843 1.525506 -0.257271 1.647261 0.000001 21 H 2.998015 0.827847 7.384440 0.129824 0.942501 0.66930728E+01 0.64385217E+02 1.725033 1.616204 -1.408198 2.216823 0.993006 3.896532 11.688828 0.435058 1.463518 -0.669105 -0.025398 -0.025091 -0.005274 0.036089 0.005922 0.004115 -0.005572 0.006312 -0.021214 -0.012300 0.002023 0.010278 1.779018 1.761943 0.434993 0.151640 2.056190 0.193674 1.518922 0.000001 22 H 2.781870 2.804352 6.248755 0.092978 1.158114 0.88075730E+01 0.89093991E+02 1.860010 1.766678 -1.146673 2.333448 0.995266 3.730845 10.808412 0.455643 1.328892 -0.698148 -0.036463 -0.007351 -0.032725 0.049543 0.005350 0.017128 -0.000161 0.010553 -0.005771 -0.016464 -0.003988 0.020453 1.871790 2.013381 -0.054770 0.500421 1.608766 -0.036780 1.993222 0.000008 23 H 5.597151 4.422519 8.351016 0.099420 0.947563 0.65956786E+01 0.62499271E+02 1.666102 1.555685 -1.043740 2.386100 0.996524 3.634553 10.425341 0.469760 1.375989 -0.687296 0.023841 0.039546 0.012085 0.047732 0.006657 0.010700 -0.000836 -0.008788 -0.019255 -0.015829 0.003246 0.012583 1.715978 1.659780 0.441002 0.172241 2.074991 0.220332 1.413163 0.000001 24 H 5.914405 2.469250 9.523176 0.127208 0.986777 0.74133027E+01 0.72228646E+02 1.704667 1.646789 -1.129055 2.353915 0.996266 3.613543 10.462484 0.458261 1.371815 -0.688779 0.024165 -0.003443 0.030934 0.039405 0.005675 0.014122 -0.000078 0.001151 0.012187 -0.014758 -0.001622 0.016379 1.703131 1.804526 0.042545 0.408948 1.495646 0.032960 1.809220 0.000004 25 H 0.336664 7.431814 3.659061 0.136604 0.879490 0.64004912E+01 0.60686060E+02 1.633743 1.572329 -1.314255 2.275154 0.993890 3.673053 10.821815 0.445990 1.448455 -0.673054 -0.038436 0.005899 0.000405 0.038888 0.001478 0.002403 -0.007931 0.015938 -0.016572 -0.013609 0.002522 0.011087 1.647021 2.185612 -0.089279 0.054954 1.357059 -0.014211 1.398393 0.000002 26 H 1.349621 5.949315 5.096491 0.093292 1.120206 0.82180395E+01 0.81961829E+02 1.840118 1.720490 -1.142619 2.336046 0.995037 3.739181 10.867822 0.454669 1.350726 -0.693115 -0.032424 -0.021064 0.026803 0.047047 0.006019 -0.003485 -0.011435 0.010868 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0.10761306E+05 8.494519 7.250944 -0.088723 1.960110 0.998606 29.443457 86.823189 0.587299 0.437120 -1.045580 -0.008461 -0.021567 -0.013876 0.027005 0.000135 -0.004080 0.026879 0.001944 0.015876 -0.026710 -0.001677 0.028388 8.949250 9.582270 -0.816833 0.601662 8.082675 -3.639399 9.182804 0.000016 44 C 2.756838 -0.739065 12.020025 0.078309 25.016275 0.34240192E+03 0.76426798E+04 7.643388 6.325964 0.165360 2.074158 0.999040 26.480220 76.088109 0.626106 0.438277 -1.042523 -0.042282 -0.031134 -0.003706 0.052639 0.019508 -0.025964 0.036690 0.005023 0.030319 -0.055380 0.014143 0.041238 8.119256 9.390548 -0.710013 0.459045 7.131219 -3.171621 7.836000 0.000015 45 C 0.695691 -1.372749 12.736253 0.081168 25.410890 0.33998801E+03 0.75767306E+04 7.737558 6.314836 0.121456 2.062494 0.998990 26.359860 75.725807 0.624879 0.439837 -1.041413 0.044561 0.005204 -0.029088 0.053468 0.009052 -0.007390 0.038606 0.017538 0.014146 -0.045259 0.009054 0.036205 8.301089 9.779140 -0.292801 0.188272 6.949140 -3.165047 8.174987 0.000010 46 C 1.232782 -2.255892 13.648117 -0.149159 30.080802 0.44880814E+03 0.10662963E+05 8.475270 7.142790 0.107037 2.017825 0.999340 29.318634 85.441066 0.604759 0.426291 -1.055285 0.008831 -0.002943 -0.004466 0.010325 0.012702 -0.011705 0.010258 -0.018346 0.028902 -0.026803 0.009094 0.017708 9.024017 11.106107 -1.461231 1.021374 7.488364 -3.078978 8.477579 0.000014 47 C 0.201237 3.292791 15.743912 0.593074 21.267373 0.25157591E+03 0.52525170E+04 7.163953 5.698935 -0.145850 2.006668 0.999272 22.983322 66.047592 0.605980 0.484116 -1.006537 -0.005090 0.053348 -0.024630 0.058979 -0.014726 0.069642 0.017626 0.088701 0.151083 -0.081046 -0.025207 0.106253 7.914954 6.500491 -0.094008 -1.732552 10.979522 -1.399693 6.264850 0.000010 48 C -0.101156 1.943761 16.343918 0.025793 32.134254 0.41523732E+03 0.96261129E+04 8.889148 6.874388 0.091910 2.052464 0.999418 26.523058 75.085954 0.619083 0.426779 -1.060394 -0.001178 -0.030686 0.018334 0.035765 -0.005086 0.016016 0.018375 0.039073 0.049326 -0.036719 0.004460 0.032259 10.057634 7.703809 -0.515009 -2.464419 15.188291 -1.941938 7.280802 0.000002 49 C -1.069582 6.628348 0.712912 -0.131345 30.632420 0.45078238E+03 0.10785420E+05 8.778159 7.298672 -0.245032 1.910570 0.997997 29.733712 88.657262 0.577675 0.443151 -1.038919 0.012093 -0.003800 0.002806 0.012982 0.005208 0.023877 0.017151 0.038247 0.019041 -0.031161 -0.008063 0.039225 9.387981 8.075366 -0.565092 -2.394771 12.390021 -1.634359 7.698557 0.000013 50 C -1.199440 5.433856 1.386033 0.073686 25.835355 0.35150216E+03 0.79122622E+04 7.832062 6.435280 -0.010007 2.010232 0.998832 26.973411 78.311515 0.615879 0.441813 -1.038480 0.033456 -0.010095 -0.017666 0.039158 -0.003586 -0.000181 0.042914 0.055811 0.020496 -0.059309 0.024171 0.035138 8.391025 7.003509 -1.149711 -1.892936 11.550772 -1.117779 6.618794 0.000011 51 C 0.448932 4.489251 0.160820 0.089348 25.188702 0.33856415E+03 0.75201872E+04 7.662799 6.290028 0.241134 2.105978 0.999021 25.946609 73.872303 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0.27778978E+03 0.59215679E+04 7.299158 5.921010 -0.055053 2.024376 0.999369 23.782065 68.158784 0.607126 0.473267 -1.016319 -0.000117 -0.129228 -0.056304 0.140962 -0.008744 0.029025 0.003207 0.217816 -0.224248 -0.080605 -0.069734 0.150338 7.900759 4.966306 0.137081 -0.797946 7.786118 0.029886 10.949852 0.000017 55 C -1.399831 6.747662 10.231114 0.636982 19.997317 0.23436730E+03 0.48128653E+04 6.907040 5.536197 -0.218853 1.998030 0.998758 22.253022 63.661189 0.608194 0.490408 -1.002136 0.026218 0.055236 -0.037466 0.071708 -0.062473 -0.018722 0.061540 -0.043851 -0.055631 -0.071735 -0.034274 0.106009 7.610589 8.113339 1.759342 0.243799 6.338756 -2.325520 8.379673 0.000004 56 C -2.043587 5.745350 11.159889 0.015242 30.836629 0.42562661E+03 0.99036736E+04 8.572306 6.900283 0.098022 2.048666 0.999445 26.612866 74.875151 0.627483 0.419504 -1.067588 -0.016796 -0.022163 0.034196 0.044075 -0.003668 0.021545 0.029963 0.003918 0.048376 -0.037551 -0.003956 0.041507 9.508034 10.675899 1.824284 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0.124841 -0.028681 0.014391 0.018482 0.091467 0.043408 -0.067062 0.017820 0.049242 9.408021 10.766313 0.357711 -0.276495 7.854236 -3.776090 9.603515 0.000012 104 N 0.427596 1.965229 9.430331 -0.178170 34.686902 0.48918605E+03 0.11669159E+05 8.872161 7.130709 -0.055538 2.003278 0.999572 27.582698 76.066295 0.658746 0.389783 -1.098236 -0.011221 0.086461 -0.072508 0.113397 0.018665 0.013818 0.036003 0.012626 -0.055205 -0.045301 -0.001644 0.046945 9.761103 8.205582 1.266572 2.852706 12.755969 -1.607259 8.321759 0.000012 105 O 4.385737 -3.796003 14.331849 -0.654213 43.354475 0.75101933E+03 0.19639615E+05 9.827486 8.611815 -0.046374 2.010028 0.994403 29.845270 81.985942 0.632492 0.370313 -1.129502 -0.052262 0.021725 -0.025965 0.062269 0.020108 -0.016593 0.058418 0.010050 -0.087997 -0.077962 0.024690 0.053272 10.582235 15.546692 -3.387916 -0.255232 7.937494 -0.054553 8.262519 0.000001 106 O 2.572257 -3.735326 15.644270 -0.648079 42.977438 0.71893315E+03 0.18580289E+05 9.740646 8.396812 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109 O 3.969180 4.758794 15.305388 -0.583030 41.125799 0.68726971E+03 0.17611401E+05 9.546180 8.275702 -0.079831 2.011871 0.994507 29.070418 79.537582 0.639625 0.373692 -1.124825 0.073089 -0.044873 0.005802 0.085961 0.049478 0.010917 -0.019204 0.047483 0.108078 -0.077194 0.036613 0.040581 10.258250 12.645486 -0.134907 3.137390 7.777341 1.529621 10.351924 0.000002 110 O -3.454484 4.476566 16.510043 -0.586150 42.224592 0.68490662E+03 0.17519310E+05 9.696535 8.243220 0.017481 2.040410 0.994870 29.038709 79.136741 0.643616 0.372043 -1.127125 -0.054991 -0.032839 -0.041073 0.076088 -0.005145 -0.015046 -0.084039 0.069195 -0.018696 -0.105159 0.036841 0.068318 10.663168 14.635606 -3.207364 2.778252 9.364586 -0.420416 7.989313 0.000001 111 O 2.099119 5.304222 12.941837 -0.600488 37.948161 0.61409929E+03 0.15270832E+05 8.931720 7.743208 0.341118 2.144170 0.996586 28.717000 76.923497 0.672740 0.366129 -1.132727 0.011879 -0.010817 -0.078952 0.080570 -0.000098 0.004542 -0.082302 0.110669 -0.049289 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0.367907 -1.132283 -0.002858 -0.005009 0.055980 0.056277 -0.059135 0.020340 0.047879 -0.019457 0.030957 -0.087969 0.020034 0.067935 10.478349 9.272837 -1.172717 2.772834 8.112873 -3.505973 14.049338 -0.000000 115 O 5.786412 -0.054732 9.928707 -0.591525 34.058688 0.56550929E+03 0.13779175E+05 8.309892 7.407563 0.391668 2.170619 0.996114 28.178604 74.778270 0.690845 0.363867 -1.134199 -0.014509 0.032695 0.018877 0.040445 -0.021846 -0.004052 -0.011557 0.148348 0.144952 -0.102441 0.048167 0.054274 8.601213 9.415790 -1.133025 2.899230 7.664941 -1.170623 8.722908 0.000004 116 O 4.177944 -0.956342 8.735325 -0.714253 48.983609 0.87774980E+03 0.23940745E+05 10.758220 9.379492 -0.221530 1.920607 0.995825 32.089657 90.949026 0.597475 0.375854 -1.121810 -0.011901 0.067437 0.044173 0.081490 0.042436 -0.057103 0.025736 0.030658 0.040847 -0.084317 0.014482 0.069835 11.675582 10.528194 4.062405 0.728121 15.864395 1.318307 8.634158 0.000001 117 O 8.607284 -1.417418 9.563629 -0.584549 41.124905 0.68727369E+03 0.17609840E+05 9.541541 8.272027 -0.071341 2.014150 0.994639 29.077109 79.527225 0.640258 0.373358 -1.125184 0.071651 0.043825 -0.004374 0.084105 -0.049900 -0.009552 -0.019315 0.046161 0.105618 -0.076684 0.035836 0.040848 10.252874 12.638263 0.134790 -3.135914 7.772945 1.528495 10.347413 0.000002 118 O 1.183621 -1.135190 8.358974 -0.589562 42.285679 0.68621960E+03 0.17560644E+05 9.703564 8.249335 0.019445 2.040585 0.994877 29.067474 79.222922 0.643610 0.371883 -1.127289 -0.052220 0.034711 0.040082 0.074421 0.003469 0.016024 -0.083367 0.067898 -0.017288 -0.103956 0.034916 0.069040 10.670609 14.645222 3.209221 -2.780525 9.370910 -0.420419 7.995695 -0.000000 119 O 6.737221 -1.962846 11.927181 -0.600332 37.975241 0.61464906E+03 0.15288732E+05 8.938075 7.748538 0.335964 2.142412 0.996551 28.724712 76.968088 0.672231 0.366306 -1.132531 0.012370 0.010456 0.079002 0.080646 0.000932 -0.005638 -0.082318 0.109550 -0.050737 -0.115284 0.050160 0.065124 9.460752 7.458016 -0.521305 0.891832 8.925792 -3.260603 11.998446 0.000007 120 O 7.096208 -2.828730 13.964782 -0.607063 41.244867 0.64515770E+03 0.16213525E+05 9.452382 7.919131 0.299791 2.136407 0.995170 28.610330 76.599052 0.668612 0.364519 -1.135986 0.009800 0.073220 -0.055696 0.092516 0.002111 0.001094 0.002105 0.146460 0.135684 -0.095906 0.045034 0.050871 10.397563 7.744316 0.127719 0.749006 6.950618 0.856071 16.497755 0.000004 121 O 0.252240 9.549746 2.247496 -0.654212 43.354483 0.75101940E+03 0.19639618E+05 9.827487 8.611815 -0.046375 2.010027 0.994403 29.845271 81.985949 0.632492 0.370313 -1.129502 0.052262 -0.021725 0.025965 0.062269 0.020108 -0.016593 0.058418 0.010050 -0.087996 -0.077962 0.024690 0.053272 10.582238 15.546698 -3.387920 -0.255230 7.937499 -0.054553 8.262517 0.000002 122 O 2.065720 9.489069 0.935075 -0.648079 42.977453 0.71893337E+03 0.18580297E+05 9.740650 8.396815 0.073144 2.052857 0.995137 29.478230 80.273859 0.644422 0.367766 -1.132436 0.002675 -0.004592 0.055693 0.055946 0.057749 -0.018850 0.048196 -0.019219 0.029278 -0.086083 0.018157 0.067925 10.474540 9.270713 1.172296 -2.772467 8.109728 -3.503807 14.043179 0.000001 123 O 3.489649 2.357635 1.639034 -0.591351 34.100120 0.56639606E+03 0.13807243E+05 8.320035 7.416398 0.385477 2.168542 0.996050 28.186744 74.836041 0.689957 0.364164 -1.133881 0.015182 0.032843 0.018839 0.040793 0.022571 0.003653 -0.011380 0.149070 0.144912 -0.102949 0.048503 0.054447 8.611916 9.427238 1.134597 -2.902748 7.675912 -1.172221 8.732597 0.000005 124 O 5.098134 1.456025 0.445653 -0.714184 48.988159 0.87789018E+03 0.23947020E+05 10.762353 9.383006 -0.224727 1.919787 0.995831 32.089346 90.971262 0.597062 0.376076 -1.121575 0.011890 0.067480 0.043224 0.081014 -0.042192 0.057604 0.024673 0.030989 0.040331 -0.083758 0.013221 0.070537 11.680423 10.532660 -4.063974 -0.728987 15.870786 1.318912 8.637823 0.000002 125 O 0.668797 0.994949 1.273957 -0.583029 41.125822 0.68727023E+03 0.17611418E+05 9.546185 8.275707 -0.079835 2.011870 0.994507 29.070423 79.537616 0.639625 0.373692 -1.124825 -0.073089 0.044874 -0.005801 0.085961 0.049478 0.010917 -0.019204 0.047483 0.108078 -0.077194 0.036613 0.040581 10.258256 12.645496 -0.134909 3.137390 7.777347 1.529623 10.351926 0.000003 126 O 8.092461 1.277177 0.069302 -0.586150 42.224605 0.68490697E+03 0.17519322E+05 9.696538 8.243222 0.017479 2.040410 0.994870 29.038713 79.136762 0.643616 0.372043 -1.127125 0.054991 0.032839 0.041073 0.076088 -0.005145 -0.015046 -0.084039 0.069195 -0.018696 -0.105159 0.036840 0.068318 10.663171 14.635609 -3.207364 2.778253 9.364588 -0.420414 7.989317 0.000001 127 O 2.538858 0.449521 3.637508 -0.600488 37.948213 0.61410044E+03 0.15270869E+05 8.931729 7.743217 0.341118 2.144169 0.996586 28.717016 76.923566 0.672740 0.366129 -1.132727 -0.011879 0.010817 0.078952 0.080570 -0.000098 0.004542 -0.082303 0.110670 -0.049289 -0.115540 0.050946 0.064594 9.453988 7.453538 0.520836 -0.891947 8.919944 -3.258281 11.988482 0.000008 128 O 2.179875 -0.416363 5.675110 -0.606376 41.235921 0.64500669E+03 0.16208945E+05 9.451886 7.918800 0.302898 2.137233 0.995093 28.604261 76.583469 0.668544 0.364574 -1.135932 -0.008685 0.073195 -0.056796 0.093052 -0.001508 -0.003186 0.001856 0.147928 0.137120 -0.096856 0.044239 0.052617 10.396966 7.743604 -0.128001 -0.748799 6.950275 0.856464 16.497017 0.000004 129 O 4.890357 -1.383636 6.042176 -0.653590 43.286603 0.74948826E+03 0.19587921E+05 9.814116 8.600373 -0.040842 2.012185 0.994393 29.820224 81.870123 0.633259 0.370085 -1.129772 0.053468 0.022052 -0.026299 0.063535 -0.021009 0.017847 0.058430 0.010110 -0.086690 -0.078575 0.025312 0.053263 10.567273 15.524265 3.382443 0.256368 7.926652 -0.053501 8.250903 0.000001 130 O 6.703832 -1.322959 7.354597 -0.648152 42.986417 0.71913405E+03 0.18587498E+05 9.744076 8.399598 0.068925 2.051606 0.995078 29.479529 80.291883 0.644105 0.367907 -1.132283 0.002859 0.005008 -0.055981 0.056277 -0.059135 0.020340 0.047879 -0.019457 0.030957 -0.087969 0.020034 0.067935 10.478352 9.272838 -1.172719 2.772833 8.112880 -3.505976 14.049339 -0.000000 131 O -1.148435 5.808475 6.650638 -0.591527 34.058748 0.56551066E+03 0.13779218E+05 8.309904 7.407574 0.391665 2.170618 0.996114 28.178621 74.778353 0.690844 0.363867 -1.134199 0.014510 -0.032695 -0.018878 0.040446 -0.021847 -0.004052 -0.011557 0.148347 0.144954 -0.102441 0.048167 0.054274 8.601225 9.415808 -1.133025 2.899234 7.664951 -1.170622 8.722916 0.000005 132 O 0.460033 6.710085 7.844020 -0.714255 48.983660 0.87775120E+03 0.23940793E+05 10.758227 9.379499 -0.221529 1.920607 0.995825 32.089677 90.949104 0.597475 0.375854 -1.121810 0.011901 -0.067437 -0.044173 0.081490 0.042436 -0.057103 0.025735 0.030658 0.040848 -0.084317 0.014482 0.069835 11.675589 10.528204 4.062407 0.728121 15.864399 1.318311 8.634165 0.000001 133 O -3.969307 7.171161 7.015716 -0.584548 41.124973 0.68727520E+03 0.17609890E+05 9.541556 8.272040 -0.071350 2.014147 0.994639 29.077128 79.527338 0.640257 0.373358 -1.125184 -0.071652 -0.043826 0.004374 0.084106 -0.049900 -0.009551 -0.019315 0.046161 0.105617 -0.076684 0.035836 0.040848 10.252891 12.638289 0.134797 -3.135915 7.772960 1.528500 10.347425 0.000002 134 O 3.454356 6.888933 8.220371 -0.589561 42.285722 0.68622063E+03 0.17560678E+05 9.703573 8.249343 0.019440 2.040583 0.994877 29.067488 79.222991 0.643609 0.371883 -1.127289 0.052220 -0.034711 -0.040083 0.074421 0.003469 0.016024 -0.083367 0.067898 -0.017287 -0.103956 0.034916 0.069040 10.670618 14.645235 3.209221 -2.780529 9.370916 -0.420415 7.995705 0.000000 135 O -2.099244 7.716589 4.652164 -0.600331 37.975243 0.61464919E+03 0.15288736E+05 8.938077 7.748540 0.335962 2.142412 0.996551 28.724705 76.968078 0.672230 0.366306 -1.132530 -0.012370 -0.010457 -0.079002 0.080645 0.000931 -0.005638 -0.082318 0.109550 -0.050737 -0.115284 0.050160 0.065124 9.460752 7.458022 -0.521304 0.891832 8.925795 -3.260602 11.998440 0.000008 136 O -2.458231 8.582473 2.614563 -0.607063 41.244847 0.64515745E+03 0.16213517E+05 9.452378 7.919130 0.299792 2.136408 0.995170 28.610323 76.599027 0.668612 0.364519 -1.135986 -0.009800 -0.073220 0.055696 0.092516 0.002111 0.001094 0.002105 0.146460 0.135684 -0.095905 0.045034 0.050871 10.397557 7.744314 0.127720 0.749004 6.950618 0.856071 16.497737 0.000005 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 0.001350 The total net atomic charge of the unit cell is 0.000003 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= 46 The rms potential error without charges in kcal/mol is= 1.86019 The rms potential error with partial charges in kcal/mol is= 0.32027 The RRMSE value at monopole order= 0.17217 The rms potential error with partial charges and cloud penetration in kcal/mol is= 0.31819 The RRMSE value at monopole order with cloud penetration is= 0.17105 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.07863 The RRMSE value at dipole order= 0.04227 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.07742 The RRMSE value at dipole order with cloud penetration= 0.04162 ****************************************************** 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.