119 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 10.110800 0.000000 0.000000 }, { 0.712910 10.787469 0.000000 }, { 2.681893 2.417567 13.258022 }] Dy 2.439309 1.326812 2.694428 1.988834 Dy 11.066294 11.878224 10.563594 1.988835 Co 5.411855 5.393735 0.000000 0.849672 H 2.908704 4.394557 4.595230 0.143163 H 3.166981 8.270991 5.621401 0.138637 H 3.013307 7.229088 1.747407 0.127113 H 3.880756 7.717080 10.049581 0.129514 H 4.120624 6.827567 12.140371 0.093298 H 3.725955 3.237288 10.754907 0.089537 H 3.468393 4.000273 8.615063 0.122818 H 9.495418 2.702804 6.131835 0.146794 H 5.501460 2.837351 6.094713 0.136139 H 7.483449 1.459420 2.886271 0.129093 H 7.028387 7.161435 8.351228 0.140700 H 7.438893 8.275549 10.308112 0.092513 H 7.388852 4.953221 12.320680 0.095939 H 7.086127 3.726136 10.400918 0.134723 H 2.864774 5.067716 6.872959 0.309828 H 8.027044 3.189735 8.198761 0.307267 H 10.596899 8.810479 8.662792 0.143163 H 10.338622 4.934045 7.636621 0.138637 H 10.492296 5.975948 11.510615 0.127113 H 9.624847 5.487956 3.208441 0.129514 H 9.384979 6.377469 1.117651 0.093298 H 9.779648 9.967748 2.503115 0.089537 H 10.037210 9.204763 4.642959 0.122818 H 4.010185 10.502232 7.126187 0.146794 H 8.004143 10.367685 7.163309 0.136140 H 6.022154 11.745616 10.371751 0.129093 H 6.477216 6.043601 4.906794 0.140700 H 6.066710 4.929487 2.949910 0.092513 H 6.116751 8.251815 0.937342 0.095939 H 6.419476 9.478900 2.857104 0.134723 H 10.640829 8.137320 6.385063 0.309827 H 5.478559 10.015301 5.059261 0.307267 C 2.976031 5.648024 3.009571 -0.026513 C 2.977865 5.290388 4.355260 -0.201367 C 3.083316 6.261218 5.342983 0.281826 C 3.116655 7.608600 4.970432 -0.220014 C 3.074962 7.948400 3.639327 0.002527 C 3.020234 6.983912 2.644975 -0.152114 C 3.136442 9.385095 3.277383 0.581901 C 3.023018 4.592812 1.943626 0.670502 C 3.575019 6.613894 7.714843 0.498654 C 3.654246 5.966334 9.073790 0.000302 C 3.848857 6.795288 10.164925 -0.162433 C 3.993414 6.252091 11.421786 0.077462 C 3.761134 4.154952 10.605092 0.087320 C 3.604359 4.601007 9.312435 -0.178278 C 8.688887 2.027122 4.396360 -0.003686 C 8.688985 2.564642 5.687691 -0.156204 C 7.504233 2.889572 6.304189 0.264502 C 6.304285 2.640006 5.669130 -0.193497 C 6.297389 2.091475 4.388405 -0.016988 C 7.489390 1.803427 3.749369 -0.140415 C 10.017069 1.745788 3.758649 0.595177 C 4.968960 1.856044 3.748043 0.574104 C 6.808690 4.606417 7.839468 0.490071 C 7.048999 5.317410 9.153338 0.044683 C 7.128901 6.687047 9.145384 -0.123230 C 7.360499 7.349537 10.329325 0.083535 C 7.345433 5.400251 11.506637 0.101911 C 7.148651 4.652836 10.359818 -0.156368 C 10.529572 7.557012 10.248451 -0.026513 C 10.527738 7.914648 8.902762 -0.201366 C 10.422287 6.943818 7.915039 0.281827 C 10.388948 5.596436 8.287590 -0.220015 C 10.430641 5.256636 9.618695 0.002525 C 10.485369 6.221124 10.613047 -0.152115 C 10.369161 3.819941 9.980639 0.581900 C 10.482585 8.612224 11.314396 0.670503 C 9.930584 6.591142 5.543179 0.498654 C 9.851357 7.238702 4.184232 0.000302 C 9.656746 6.409748 3.093097 -0.162434 C 9.512189 6.952945 1.836236 0.077461 C 9.744469 9.050084 2.652930 0.087320 C 9.901244 8.604029 3.945587 -0.178277 C 4.816716 11.177914 8.861662 -0.003687 C 4.816618 10.640394 7.570331 -0.156203 C 6.001370 10.315464 6.953833 0.264504 C 7.201318 10.565030 7.588892 -0.193496 C 7.208214 11.113561 8.869617 -0.016989 C 6.016213 11.401609 9.508653 -0.140417 C 3.488534 11.459248 9.499373 0.595177 C 8.536643 11.348992 9.509979 0.574104 C 6.696913 8.598619 5.418554 0.490072 C 6.456604 7.887626 4.104684 0.044684 C 6.376702 6.517989 4.112638 -0.123231 C 6.145104 5.855499 2.928697 0.083534 C 6.160170 7.804785 1.751385 0.101910 C 6.356952 8.552200 2.898204 -0.156367 N 3.137039 5.862589 6.688672 -0.416136 N 3.959733 4.948364 11.655127 -0.274806 N 7.530444 3.519958 7.578285 -0.413305 N 7.476598 6.727109 11.506637 -0.257439 N 10.368564 7.342447 6.569350 -0.416135 N 9.545870 8.256672 1.602895 -0.274806 N 5.975159 9.685078 5.679737 -0.413304 N 6.029005 6.477927 1.751385 -0.257438 O 3.587783 4.851011 0.863097 -0.562475 O 2.468789 3.490475 2.192877 -0.678199 O 2.782299 9.794599 2.145148 -0.648327 O 3.554299 10.224693 4.119267 -0.630481 O 3.904664 7.772675 7.615408 -0.457109 O 10.113055 1.526590 2.526979 -0.653890 O 0.937950 1.721574 4.459999 -0.615651 O 4.890476 1.467743 2.529631 -0.691304 O 3.922301 2.044753 4.404315 -0.597309 O 5.966999 5.076285 7.067852 -0.477683 O 9.917820 8.354025 12.394925 -0.562475 O 11.036814 9.714561 11.065145 -0.678199 O 10.723304 3.410437 11.112874 -0.648327 O 9.951304 2.980343 9.138755 -0.630481 O 9.600939 5.432361 5.642614 -0.457110 O 3.392548 11.678446 10.731043 -0.653890 O 2.456853 11.483462 8.798023 -0.615652 O 8.615127 11.737293 10.728391 -0.691303 O 9.583302 11.160283 8.853707 -0.597310 O 7.538604 8.128751 6.190170 -0.477683 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 Dy 2.439309 1.326812 2.694428 1.988834 120.438309 0.26749029E+04 0.88249268E+05 16.417481 14.093271 2.230419 2.447015 0.999717 73.912523 172.665677 0.666739 0.278450 -1.320795 -0.017455 0.023242 -0.015148 0.032777 -0.021024 -0.003098 0.012639 -0.028581 0.365366 -0.086364 -0.036478 0.122843 19.012283 19.922649 1.939177 -0.337900 26.273650 -3.504498 10.840551 0.000508 2 Dy 11.066294 11.878224 10.563594 1.988835 120.438145 0.26748986E+04 0.88249087E+05 16.417464 14.093258 2.230422 2.447016 0.999717 73.912498 172.665565 0.666740 0.278450 -1.320795 0.017456 -0.023241 0.015148 0.032777 -0.021024 -0.003098 0.012639 -0.028581 0.365366 -0.086364 -0.036478 0.122843 19.012262 19.922626 1.939174 -0.337899 26.273619 -3.504494 10.840541 0.000508 3 Co 5.411855 5.393735 0.000000 0.849672 126.866824 0.22993236E+04 0.75721773E+05 18.937051 14.416886 1.199065 2.211784 0.998701 47.285460 124.144330 0.548670 0.338980 -1.212925 -0.000000 -0.000000 0.000000 0.000000 -0.054269 0.031582 -0.149973 0.179199 -0.533092 -0.263350 0.053380 0.209970 23.874408 19.179446 3.947914 -3.961836 14.779137 8.683952 37.664640 2.792322 4 H 2.908704 4.394557 4.595230 0.143163 0.892526 0.65149232E+01 0.61657637E+02 1.615532 1.560026 -1.162009 2.347705 0.996447 3.514665 10.135992 0.462001 1.400831 -0.682970 -0.006037 -0.034649 0.011840 0.037111 0.003426 -0.002155 -0.008892 -0.009629 0.026154 -0.010304 -0.004646 0.014950 1.626380 1.356309 0.005275 -0.009868 2.081844 -0.087541 1.440987 0.000004 5 H 3.166981 8.270991 5.621401 0.138637 0.931385 0.71082602E+01 0.68814593E+02 1.661062 1.628063 -1.291684 2.273089 0.995785 3.687703 10.786655 0.452458 1.398332 -0.682683 0.001286 0.030461 0.023031 0.038209 -0.004263 -0.005472 0.008785 -0.018703 -0.006962 -0.011516 -0.005073 0.016590 1.657277 1.430266 0.073602 0.058869 1.718343 0.218737 1.823222 -0.000006 6 H 3.013307 7.229088 1.747407 0.127113 1.128948 0.89713061E+01 0.91361615E+02 1.847759 1.799997 -1.276418 2.286422 0.994140 3.687612 10.793200 0.444098 1.354314 -0.693385 -0.006468 0.014088 -0.038779 0.041763 0.003681 0.006062 -0.005716 -0.009759 0.050489 -0.016300 -0.002801 0.019101 1.850574 1.550263 -0.025496 -0.003213 1.659248 -0.105575 2.342211 -0.000283 7 H 3.880756 7.717080 10.049581 0.129514 0.928762 0.70036686E+01 0.66836164E+02 1.599561 1.572565 -0.975109 2.425923 0.998553 3.413766 9.575286 0.484727 1.324107 -0.699460 -0.000901 0.038370 -0.000785 0.038389 -0.000025 0.003538 0.007520 -0.027309 -0.010540 -0.013469 -0.004611 0.018080 1.580991 1.357713 0.001912 0.004603 1.975387 -0.089763 1.409874 -0.000004 8 H 4.120624 6.827567 12.140371 0.093298 1.046533 0.72656451E+01 0.69219284E+02 1.668587 1.549130 -0.734482 2.525241 0.999737 3.333352 9.016011 0.519064 1.238604 -0.719003 0.005274 0.027300 0.035236 0.044886 0.002026 0.001057 0.003865 -0.027091 0.026255 -0.018095 0.005106 0.012988 1.728071 1.380243 0.074378 0.169061 1.613251 0.515644 2.190721 -0.000029 9 H 3.725955 3.237288 10.754907 0.089537 1.108599 0.78457344E+01 0.77252571E+02 1.818072 1.672686 -1.010233 2.392638 0.996879 3.702623 10.650277 0.465158 1.337293 -0.695698 -0.004905 -0.043463 0.011418 0.045204 -0.002630 0.002806 -0.005538 -0.021021 0.023231 -0.014917 0.001626 0.013291 1.877758 1.455002 0.066334 -0.005140 2.708285 -0.163731 1.469986 0.000002 10 H 3.468393 4.000273 8.615063 0.122818 0.911742 0.67727309E+01 0.63950428E+02 1.569349 1.538944 -0.776230 2.520625 0.999472 3.335960 9.240187 0.494667 1.311333 -0.702718 -0.006026 -0.027058 -0.027489 0.039040 0.003361 0.005058 0.006226 -0.018988 0.029093 -0.015594 0.000453 0.015141 1.560670 1.349324 0.028540 0.055637 1.642999 0.234825 1.689686 0.000000 11 H 9.495418 2.702804 6.131835 0.146794 0.922127 0.66785383E+01 0.63532026E+02 1.649522 1.579241 -1.137771 2.369523 0.996392 3.454110 9.952565 0.459778 1.400383 -0.683747 0.034878 0.004919 0.019698 0.040356 0.002884 0.008744 0.003277 0.014657 0.008935 -0.009706 -0.004379 0.014085 1.669852 2.006637 0.097995 0.218269 1.455432 0.120681 1.547488 -0.000001 12 H 5.501460 2.837351 6.094713 0.136139 0.949319 0.72238195E+01 0.70136991E+02 1.679452 1.639471 -1.305524 2.276634 0.995181 3.641336 10.627460 0.452120 1.395314 -0.683820 -0.034603 0.008258 0.017510 0.039651 -0.004678 -0.008891 0.001728 0.021911 0.020203 -0.015280 -0.001462 0.016741 1.682957 1.960527 -0.101944 -0.207484 1.530804 0.133011 1.557539 -0.000002 13 H 7.483449 1.459420 2.886271 0.129093 1.089498 0.82153706E+01 0.81132590E+02 1.742636 1.672980 -1.177073 2.332920 0.995858 3.481359 9.752759 0.485459 1.277573 -0.709726 -0.000151 -0.013373 -0.038414 0.040676 -0.000264 -0.000534 0.009199 0.002685 0.033154 -0.010750 -0.004201 0.014951 1.748114 1.589884 -0.021714 -0.007070 1.617841 0.295974 2.036618 -0.000007 14 H 7.028387 7.161435 8.351228 0.140700 0.853325 0.62279359E+01 0.58732452E+02 1.607413 1.555892 -1.321946 2.268896 0.994463 3.695170 10.908881 0.445580 1.457626 -0.671025 -0.004894 0.017869 -0.029690 0.034997 -0.003095 0.000668 0.000311 -0.013659 0.009038 -0.009047 0.003046 0.006001 1.614051 1.325677 -0.036022 0.099173 1.559665 -0.357475 1.956811 0.000146 15 H 7.438893 8.275549 10.308112 0.092513 1.023279 0.75662933E+01 0.73756435E+02 1.716500 1.639430 -0.976082 2.411935 0.997137 3.627627 10.349146 0.471689 1.332091 -0.697058 0.001325 0.046261 -0.007219 0.046840 0.003824 0.000835 -0.001691 -0.023593 0.008116 -0.013826 0.002501 0.011325 1.727119 1.399693 0.097410 0.029176 2.348417 -0.020487 1.433247 0.000061 16 H 7.388852 4.953221 12.320680 0.095939 1.117672 0.81335347E+01 0.80253726E+02 1.790164 1.677322 -0.893908 2.455833 0.998313 3.513000 9.889343 0.478559 1.297134 -0.705888 0.000697 -0.029816 0.039587 0.049564 0.000206 0.004484 -0.008695 -0.033358 0.016933 -0.020367 0.000871 0.019496 1.838607 1.412866 -0.012927 0.031448 1.617017 -0.353175 2.485936 0.000073 17 H 7.086127 3.726136 10.400918 0.134723 0.920659 0.66871646E+01 0.63517930E+02 1.634027 1.569618 -1.030406 2.408390 0.997150 3.472218 9.937419 0.466740 1.381584 -0.687322 -0.004477 -0.037511 0.004323 0.038024 0.005143 0.000976 -0.001736 -0.023274 0.019756 -0.016092 0.006009 0.010083 1.648517 1.348000 0.045918 -0.007752 2.201891 0.039160 1.395660 0.000170 18 H 2.864774 5.067716 6.872959 0.309828 0.518777 0.33416800E+01 0.26863017E+02 1.157777 1.145830 -1.064579 2.498270 0.999888 2.478216 6.666517 0.517141 1.473354 -0.671928 -0.012568 -0.035946 0.002334 0.038152 0.013972 0.003346 0.000275 -0.027053 0.003060 -0.020372 0.001298 0.019074 1.157029 1.075027 0.082671 -0.018302 1.245844 -0.107621 1.150217 0.000002 19 H 8.027044 3.189735 8.198761 0.307267 0.496512 0.31234839E+01 0.25219532E+02 1.206690 1.171269 -1.224388 2.399779 0.999020 2.871439 8.298374 0.460577 1.647046 -0.639711 0.016330 -0.014941 0.016697 0.027725 -0.012275 -0.000407 0.003429 -0.014616 0.024829 -0.018492 0.005942 0.012550 1.216863 1.213260 -0.104573 0.201968 1.150895 -0.078377 1.286434 0.000010 20 H 10.596899 8.810479 8.662792 0.143163 0.892525 0.65149203E+01 0.61657602E+02 1.615531 1.560026 -1.162008 2.347705 0.996447 3.514664 10.135989 0.462001 1.400832 -0.682970 0.006037 0.034649 -0.011840 0.037111 0.003426 -0.002155 -0.008892 -0.009629 0.026154 -0.010304 -0.004646 0.014950 1.626380 1.356309 0.005275 -0.009868 2.081844 -0.087541 1.440987 0.000004 21 H 10.338622 4.934045 7.636621 0.138637 0.931385 0.71082552E+01 0.68814535E+02 1.661062 1.628063 -1.291684 2.273089 0.995785 3.687702 10.786653 0.452458 1.398332 -0.682683 -0.001286 -0.030461 -0.023031 0.038209 -0.004263 -0.005472 0.008785 -0.018703 -0.006962 -0.011516 -0.005073 0.016590 1.657276 1.430266 0.073602 0.058869 1.718343 0.218737 1.823221 -0.000006 22 H 10.492296 5.975948 11.510615 0.127113 1.128947 0.89712992E+01 0.91361528E+02 1.847759 1.799997 -1.276418 2.286422 0.994140 3.687611 10.793196 0.444098 1.354314 -0.693385 0.006468 -0.014088 0.038780 0.041763 0.003681 0.006062 -0.005716 -0.009759 0.050489 -0.016300 -0.002801 0.019101 1.850573 1.550262 -0.025496 -0.003213 1.659247 -0.105575 2.342210 -0.000283 23 H 9.624847 5.487956 3.208441 0.129514 0.928761 0.70036630E+01 0.66836104E+02 1.599561 1.572565 -0.975109 2.425923 0.998553 3.413765 9.575286 0.484727 1.324108 -0.699460 0.000901 -0.038370 0.000785 0.038389 -0.000025 0.003538 0.007520 -0.027309 -0.010540 -0.013469 -0.004611 0.018080 1.580991 1.357713 0.001912 0.004603 1.975387 -0.089763 1.409874 -0.000004 24 H 9.384979 6.377469 1.117651 0.093298 1.046532 0.72656387E+01 0.69219208E+02 1.668587 1.549129 -0.734482 2.525241 0.999737 3.333351 9.016008 0.519064 1.238604 -0.719003 -0.005274 -0.027300 -0.035236 0.044886 0.002026 0.001057 0.003865 -0.027091 0.026254 -0.018095 0.005106 0.012988 1.728071 1.380242 0.074378 0.169061 1.613250 0.515644 2.190720 -0.000029 25 H 9.779648 9.967748 2.503115 0.089537 1.108599 0.78457324E+01 0.77252550E+02 1.818072 1.672686 -1.010233 2.392638 0.996879 3.702623 10.650278 0.465157 1.337294 -0.695698 0.004905 0.043463 -0.011418 0.045204 -0.002630 0.002806 -0.005538 -0.021021 0.023231 -0.014917 0.001626 0.013291 1.877757 1.455002 0.066334 -0.005140 2.708285 -0.163731 1.469986 0.000002 26 H 10.037210 9.204763 4.642959 0.122818 0.911743 0.67727385E+01 0.63950517E+02 1.569350 1.538945 -0.776230 2.520625 0.999472 3.335962 9.240194 0.494667 1.311333 -0.702718 0.006026 0.027058 0.027489 0.039040 0.003361 0.005058 0.006226 -0.018988 0.029093 -0.015594 0.000453 0.015141 1.560670 1.349324 0.028540 0.055637 1.643000 0.234825 1.689687 0.000000 27 H 4.010185 10.502232 7.126187 0.146794 0.922128 0.66785423E+01 0.63532073E+02 1.649523 1.579242 -1.137772 2.369522 0.996392 3.454111 9.952568 0.459778 1.400383 -0.683747 -0.034878 -0.004919 -0.019698 0.040356 0.002884 0.008744 0.003277 0.014657 0.008935 -0.009706 -0.004379 0.014085 1.669853 2.006638 0.097995 0.218269 1.455432 0.120682 1.547488 -0.000001 28 H 8.004143 10.367685 7.163309 0.136140 0.949319 0.72238192E+01 0.70136988E+02 1.679451 1.639471 -1.305524 2.276634 0.995181 3.641336 10.627460 0.452120 1.395313 -0.683820 0.034603 -0.008258 -0.017510 0.039651 -0.004678 -0.008891 0.001728 0.021911 0.020203 -0.015280 -0.001462 0.016741 1.682957 1.960527 -0.101944 -0.207484 1.530804 0.133011 1.557539 -0.000002 29 H 6.022154 11.745616 10.371751 0.129093 1.089495 0.82153445E+01 0.81132274E+02 1.742634 1.672978 -1.177072 2.332921 0.995858 3.481354 9.752744 0.485459 1.277574 -0.709725 0.000151 0.013373 0.038414 0.040676 -0.000264 -0.000534 0.009199 0.002685 0.033154 -0.010750 -0.004201 0.014951 1.748112 1.589882 -0.021714 -0.007070 1.617839 0.295974 2.036616 -0.000007 30 H 6.477216 6.043601 4.906794 0.140700 0.853326 0.62279390E+01 0.58732489E+02 1.607413 1.555893 -1.321946 2.268896 0.994463 3.695171 10.908884 0.445580 1.457626 -0.671025 0.004894 -0.017869 0.029690 0.034997 -0.003095 0.000668 0.000311 -0.013659 0.009038 -0.009047 0.003046 0.006001 1.614051 1.325677 -0.036022 0.099173 1.559665 -0.357475 1.956811 0.000146 31 H 6.066710 4.929487 2.949910 0.092513 1.023279 0.75662999E+01 0.73756520E+02 1.716501 1.639431 -0.976083 2.411934 0.997137 3.627629 10.349155 0.471688 1.332092 -0.697058 -0.001325 -0.046261 0.007219 0.046840 0.003824 0.000835 -0.001691 -0.023593 0.008116 -0.013826 0.002501 0.011325 1.727120 1.399693 0.097410 0.029176 2.348418 -0.020487 1.433248 0.000061 32 H 6.116751 8.251815 0.937342 0.095939 1.117673 0.81335423E+01 0.80253823E+02 1.790165 1.677323 -0.893909 2.455833 0.998313 3.513002 9.889351 0.478559 1.297134 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1.206691 1.171270 -1.224388 2.399778 0.999020 2.871440 8.298378 0.460577 1.647046 -0.639711 -0.016330 0.014941 -0.016697 0.027725 -0.012275 -0.000407 0.003429 -0.014616 0.024829 -0.018492 0.005942 0.012550 1.216864 1.213261 -0.104573 0.201968 1.150896 -0.078377 1.286435 0.000010 36 C 2.976031 5.648024 3.009571 -0.026513 34.757704 0.46943543E+03 0.11212344E+05 9.296079 7.247379 -0.118145 1.964648 0.999059 27.911070 79.990528 0.611179 0.419582 -1.065780 -0.016558 0.030151 0.051684 0.062085 0.016978 0.001153 -0.018653 0.002465 -0.017333 -0.026168 0.000815 0.025353 10.698285 5.332315 -0.125731 -0.561146 13.163614 3.151939 13.598925 0.002073 37 C 2.977865 5.290388 4.355260 -0.201367 32.500525 0.48197790E+03 0.11674765E+05 8.968188 7.435174 -0.078126 1.952296 0.997651 30.465095 90.092898 0.587894 0.430117 -1.051326 -0.010211 -0.007076 -0.029482 0.031993 -0.005517 0.002370 -0.040628 0.043512 -0.068346 -0.057709 0.021674 0.036034 9.730164 5.296603 0.113230 -0.022998 9.921191 1.834602 13.972698 0.000611 38 C 3.083316 6.261218 5.342983 0.281826 28.362849 0.35248343E+03 0.79001596E+04 8.405814 6.492972 -0.126938 1.994764 0.999204 24.773641 70.603599 0.609297 0.448518 -1.039779 0.018738 -0.020556 0.077843 0.082663 0.014178 0.015344 -0.019349 -0.052399 0.149362 -0.058365 0.000872 0.057493 9.557276 4.931756 -0.030082 0.483064 8.730263 -0.631410 15.009810 0.000304 39 C 3.116655 7.608600 4.970432 -0.220014 32.474673 0.51676171E+03 0.12786105E+05 9.054199 7.765808 -0.370077 1.843158 0.998138 31.891795 96.517582 0.565645 0.437637 -1.042784 0.009909 0.018038 -0.018902 0.027944 -0.014830 0.005100 0.019660 0.048282 -0.022244 -0.038075 0.006029 0.032046 9.649419 5.675490 0.331827 0.081805 10.855318 -2.719129 12.417450 0.001479 40 C 3.074962 7.948400 3.639327 0.002527 33.228790 0.44256333E+03 0.10465677E+05 9.188275 7.186939 -0.298447 1.915043 0.998374 27.739896 80.346868 0.591794 0.437667 -1.049577 -0.009092 -0.043065 0.013159 0.045939 -0.001670 0.017986 0.011323 0.007892 0.060149 -0.022089 -0.009096 0.031185 10.447917 5.430121 0.300785 0.069226 15.175711 -0.772308 10.737918 -0.000579 41 C 3.020234 6.983912 2.644975 -0.152114 31.000324 0.48230234E+03 0.11770089E+05 8.858560 7.561245 -0.443035 1.824791 0.998014 31.479004 95.691037 0.564608 0.444527 -1.035126 -0.017340 0.003961 0.017285 0.024802 -0.005118 0.019063 -0.025721 0.058241 0.022221 -0.045577 0.003235 0.042342 9.467446 5.539306 -0.080250 -0.139778 12.938852 1.889060 9.924178 0.000745 42 C 3.136442 9.385095 3.277383 0.581901 21.925826 0.26053091E+03 0.54754567E+04 7.312047 5.772562 -0.155457 1.995831 0.999503 23.150279 66.279315 0.607625 0.479633 -1.011055 -0.012164 0.041403 -0.009189 0.044121 -0.021257 -0.037196 0.034872 0.157038 0.039072 -0.096685 0.000043 0.096642 8.251155 5.161578 0.603123 1.316762 12.699524 -1.376379 6.892363 -0.000012 43 C 3.023018 4.592812 1.943626 0.670502 22.761669 0.23039297E+03 0.47062754E+04 7.564868 5.509781 -0.257356 1.992642 0.998666 21.738664 61.819677 0.606830 0.494118 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0.11173616E+05 8.184609 7.318424 -0.068442 1.949450 0.999369 30.229266 89.244200 0.590341 0.431855 -1.049495 -0.003075 -0.016707 -0.002018 0.017107 0.000373 -0.007853 0.015528 -0.009894 -0.103916 -0.039739 0.013321 0.026418 8.443302 5.421167 -0.072589 1.170924 7.944201 -0.166143 11.964538 0.000066 47 C 3.993414 6.252091 11.421786 0.077462 23.570695 0.33962667E+03 0.75449719E+04 7.269085 6.272337 0.118700 2.055345 0.999188 26.345559 74.860702 0.634690 0.434398 -1.047661 -0.008819 -0.027145 -0.008181 0.029691 0.009119 -0.013604 0.042216 0.072600 -0.056341 -0.067492 0.019043 0.048450 7.611785 4.672139 0.176098 1.124922 7.747477 0.474840 10.415740 0.000069 48 C 3.761134 4.154952 10.605092 0.087320 24.603770 0.35044676E+03 0.78815951E+04 7.587445 6.449452 -0.085609 1.990740 0.998078 26.833632 77.839881 0.611870 0.445097 -1.036688 -0.019688 0.037034 0.016420 0.045042 -0.003281 -0.022120 -0.014935 0.029870 -0.170673 -0.064549 0.016505 0.048044 7.942713 4.793203 0.494390 0.759640 10.014665 -0.183273 9.020270 0.000050 49 C 3.604359 4.601007 9.312435 -0.178278 28.658766 0.47212601E+03 0.11382963E+05 8.227652 7.375008 -0.011069 1.969092 0.998662 30.363165 89.729992 0.588045 0.432014 -1.049641 -0.003672 0.006230 0.006762 0.009901 0.016566 -0.004974 0.035449 0.003671 -0.017871 -0.042745 0.006696 0.036049 8.431624 5.423911 0.019383 0.518945 9.873317 -1.708412 9.997645 0.000141 50 C 8.688887 2.027122 4.396360 -0.003686 36.300107 0.42917470E+03 0.99748389E+04 9.451807 6.863512 0.118808 2.051487 0.999237 26.668432 74.204814 0.640242 0.411614 -1.076125 -0.033104 0.020407 0.020323 0.043879 0.001428 0.015182 0.003009 -0.003550 0.061751 -0.018041 -0.008823 0.026864 11.269058 17.350357 -1.357776 -2.358355 6.747791 2.798680 9.709027 0.000028 51 C 8.688985 2.564642 5.687691 -0.156204 33.266616 0.45911119E+03 0.10986124E+05 9.127546 7.276302 -0.138746 1.941101 0.998117 29.685712 87.243372 0.591895 0.432449 -1.049947 0.024394 -0.006678 -0.025963 0.036245 0.010299 0.030267 -0.030571 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0.26804467E+03 0.56615556E+04 7.330231 5.842241 -0.042759 2.031643 0.999691 23.157829 66.008504 0.607288 0.477511 -1.014322 -0.037814 -0.004744 -0.024341 0.045221 -0.015742 -0.038201 -0.036432 -0.169471 -0.025760 -0.101502 0.000325 0.101177 8.201626 11.907232 0.892253 2.025967 5.227786 1.146617 7.469860 -0.000027 58 C 6.808690 4.606417 7.839468 0.490071 23.431111 0.27398259E+03 0.57947746E+04 7.547136 5.865841 0.042363 2.079080 0.999296 22.724269 63.947644 0.614927 0.470944 -1.022053 0.000124 -0.019196 -0.061149 0.064091 0.042411 -0.040127 -0.020529 -0.023924 -0.034886 -0.053242 -0.017525 0.070766 8.519647 6.940686 -2.566576 0.890747 9.236031 3.031196 9.382225 -0.000009 59 C 7.048999 5.317410 9.153338 0.044683 29.915937 0.43991014E+03 0.10378101E+05 8.608058 7.183720 -0.262516 1.933492 0.998469 27.158465 78.341605 0.590182 0.439912 -1.049165 -0.005787 0.024243 0.029602 0.038698 -0.014957 -0.002967 -0.012372 0.050947 -0.061558 -0.032633 -0.007169 0.039802 9.444810 5.198358 0.520410 1.110251 10.227468 2.456879 12.908603 0.000170 60 C 7.128901 6.687047 9.145384 -0.123230 27.882450 0.44763461E+03 0.10687803E+05 8.248904 7.286054 -0.326472 1.892403 0.996483 29.464093 87.666446 0.576831 0.444726 -1.038344 -0.001983 -0.007345 0.008125 0.011131 -0.008244 -0.015555 -0.007113 0.045871 -0.053587 -0.028346 -0.008701 0.037047 8.652376 5.265681 0.612980 1.256202 9.942617 1.293229 10.748831 0.001321 61 C 7.360499 7.349537 10.329325 0.083535 23.931250 0.34839860E+03 0.78113709E+04 7.399885 6.381234 0.056339 2.031897 0.999541 26.698058 76.918278 0.623291 0.438293 -1.042379 -0.006621 -0.038335 0.025196 0.046349 -0.015862 -0.017273 -0.022249 0.008138 -0.101872 -0.049722 0.016368 0.033354 7.857145 4.731095 0.688873 1.073539 8.419799 0.661279 10.420542 0.000546 62 C 7.345433 5.400251 11.506637 0.101911 24.463200 0.34547327E+03 0.77451539E+04 7.595546 6.415826 -0.074318 1.995573 0.998822 26.664286 77.328124 0.611461 0.446809 -1.035275 -0.007849 0.038486 -0.026191 0.047210 -0.019233 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-0.016376 -0.095521 0.027300 0.068220 9.716287 8.048887 1.901812 2.129979 13.602185 1.441524 7.497788 0.000035 104 O 3.904664 7.772675 7.615408 -0.457109 27.492380 0.45655500E+03 0.10489991E+05 7.066489 6.589561 0.752061 2.343886 0.994986 25.241206 63.946590 0.747434 0.356657 -1.145847 -0.004105 -0.026858 -0.015222 0.031144 -0.015490 -0.027221 -0.001972 0.021059 -0.207750 -0.075687 0.017944 0.057742 7.115668 5.744194 1.873012 -0.006551 9.587982 -0.921635 6.014828 0.000104 105 O 10.113055 1.526590 2.526979 -0.653890 32.808843 0.55555266E+03 0.13459550E+05 8.030469 7.257654 0.552278 2.200513 0.997419 28.930827 76.239942 0.711054 0.355548 -1.142220 -0.071337 0.007709 0.011460 0.072662 0.023394 -0.008339 0.014943 -0.144233 0.117726 -0.096269 0.032480 0.063790 8.312996 8.076316 -0.150845 -1.585484 6.571650 0.836368 10.291023 0.000086 106 O 0.937950 1.721574 4.459999 -0.615651 33.213835 0.52740328E+03 0.12581687E+05 8.098549 7.035907 0.647455 2.248944 0.998903 27.829323 72.193041 0.729426 0.351989 -1.147905 -0.044609 0.008420 0.051006 0.068283 0.005019 0.064566 -0.019103 -0.011766 -0.126009 -0.087133 0.028647 0.058486 8.924468 14.313861 -1.015941 0.843348 6.307874 0.085988 6.151669 0.000029 107 O 4.890476 1.467743 2.529631 -0.691304 33.371729 0.58873812E+03 0.14448621E+05 8.036273 7.405839 0.649008 2.213348 0.999226 29.728436 78.434269 0.714404 0.349348 -1.149106 0.082529 0.015476 0.019566 0.086217 -0.006757 0.004632 0.017551 -0.125543 0.171425 -0.091916 0.025274 0.066643 8.226210 7.363029 0.428250 1.345129 6.941206 1.178622 10.374395 -0.000165 108 O 3.922301 2.044753 4.404315 -0.597309 33.914621 0.57129383E+03 0.13940810E+05 8.320142 7.440110 0.357606 2.164076 0.995684 28.027633 74.175829 0.690792 0.363354 -1.135801 0.037837 0.004677 0.047247 0.060711 -0.008733 -0.067166 -0.032931 -0.029172 -0.136294 -0.098615 0.037514 0.061101 8.919665 13.089103 -0.295195 -0.588051 7.443736 0.247197 6.226155 0.000121 109 O 5.966999 5.076285 7.067852 -0.477683 30.307082 0.50959624E+03 0.12016572E+05 7.558405 6.959439 0.757148 2.333181 0.995007 25.838758 65.986682 0.728783 0.356413 -1.147789 0.026073 -0.012163 0.000770 0.028781 0.015692 0.012350 -0.069610 0.073212 -0.083075 -0.097526 0.043662 0.053864 7.771454 8.888953 -2.450792 2.387831 6.655978 -1.099331 7.769432 0.000829 110 O 9.917820 8.354025 12.394925 -0.562475 42.935328 0.59015214E+03 0.14545613E+05 9.815107 7.573879 0.201251 2.102855 0.997207 28.280810 75.682381 0.681764 0.364505 -1.132779 0.051894 0.010875 -0.008248 0.053659 -0.015407 -0.014791 -0.046196 0.115955 0.008071 -0.086903 0.026335 0.060568 11.592236 9.888491 1.261617 -5.819268 6.505593 -0.116701 18.382625 0.048454 111 O 11.036814 9.714561 11.065145 -0.678199 47.114305 0.68448882E+03 0.17504309E+05 10.426232 8.178427 0.144656 2.062023 0.997153 29.960480 81.613667 0.653616 0.366441 -1.131515 0.018983 -0.108055 0.016290 0.110912 -0.000881 0.036853 -0.066909 0.073429 -0.149341 -0.105451 0.026224 0.079227 11.876401 8.774363 4.636722 -1.123002 18.879326 -2.694295 7.975515 0.008707 112 O 10.723304 3.410437 11.112874 -0.648327 32.591556 0.55282861E+03 0.13388376E+05 8.020147 7.247460 0.519653 2.191249 0.997728 28.901588 76.357954 0.709833 0.356297 -1.140658 0.031956 0.084010 0.001088 0.089889 -0.037421 0.010975 -0.023756 0.095310 0.120251 -0.083575 0.023827 0.059748 8.418522 6.371923 -0.689136 1.658608 9.321332 -2.540918 9.562311 0.000127 113 O 9.951304 2.980343 9.138755 -0.630481 37.707388 0.62949488E+03 0.15729858E+05 8.955904 7.820710 0.263815 2.127295 0.994296 28.655561 76.610587 0.672732 0.364361 -1.135614 0.012237 0.045392 -0.049256 0.068091 0.024396 0.002555 0.074746 0.064833 -0.016376 -0.095521 0.027300 0.068220 9.716285 8.048886 1.901812 2.129979 13.602181 1.441525 7.497787 0.000035 114 O 9.600939 5.432361 5.642614 -0.457110 27.492390 0.45655522E+03 0.10489997E+05 7.066491 6.589562 0.752060 2.343886 0.994986 25.241211 63.946606 0.747434 0.356657 -1.145847 0.004105 0.026859 0.015222 0.031144 -0.015490 -0.027221 -0.001972 0.021059 -0.207749 -0.075686 0.017944 0.057742 7.115670 5.744195 1.873013 -0.006551 9.587985 -0.921635 6.014829 0.000105 115 O 3.392548 11.678446 10.731043 -0.653890 32.808840 0.55555258E+03 0.13459547E+05 8.030467 7.257652 0.552281 2.200514 0.997419 28.930832 76.239945 0.711054 0.355548 -1.142220 0.071337 -0.007709 -0.011460 0.072661 0.023394 -0.008339 0.014943 -0.144233 0.117726 -0.096269 0.032480 0.063790 8.312994 8.076314 -0.150845 -1.585483 6.571648 0.836367 10.291021 0.000086 116 O 2.456853 11.483462 8.798023 -0.615652 33.213829 0.52740318E+03 0.12581683E+05 8.098548 7.035906 0.647455 2.248944 0.998903 27.829321 72.193032 0.729426 0.351989 -1.147905 0.044609 -0.008420 -0.051007 0.068283 0.005019 0.064567 -0.019103 -0.011766 -0.126009 -0.087133 0.028647 0.058486 8.924467 14.313859 -1.015941 0.843349 6.307873 0.085988 6.151668 0.000029 117 O 8.615127 11.737293 10.728391 -0.691303 33.371708 0.58873761E+03 0.14448605E+05 8.036268 7.405835 0.649012 2.213350 0.999226 29.728432 78.434240 0.714405 0.349347 -1.149106 -0.082529 -0.015476 -0.019566 0.086217 -0.006757 0.004632 0.017551 -0.125543 0.171425 -0.091916 0.025274 0.066643 8.226205 7.363024 0.428249 1.345128 6.941201 1.178621 10.374389 -0.000165 118 O 9.583302 11.160283 8.853707 -0.597310 33.914620 0.57129378E+03 0.13940809E+05 8.320143 7.440111 0.357603 2.164076 0.995684 28.027628 74.175821 0.690792 0.363355 -1.135800 -0.037837 -0.004677 -0.047247 0.060711 -0.008733 -0.067166 -0.032931 -0.029172 -0.136294 -0.098615 0.037514 0.061101 8.919666 13.089105 -0.295195 -0.588051 7.443737 0.247197 6.226155 0.000121 119 O 7.538604 8.128751 6.190170 -0.477683 30.307105 0.50959672E+03 0.12016587E+05 7.558407 6.959441 0.757152 2.333182 0.995007 25.838773 65.986726 0.728783 0.356413 -1.147789 -0.026073 0.012163 -0.000770 0.028781 0.015692 0.012350 -0.069610 0.073212 -0.083075 -0.097525 0.043662 0.053864 7.771457 8.888957 -2.450793 2.387832 6.655981 -1.099331 7.769435 0.000829 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 2.986506 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= 1644 The rms potential error without charges in kcal/mol is= 9.68940 The rms potential error with partial charges in kcal/mol is= 3.52192 The RRMSE value at monopole order= 0.36348 The rms potential error with partial charges and cloud penetration in kcal/mol is= 3.51820 The RRMSE value at monopole order with cloud penetration is= 0.36310 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.76707 The RRMSE value at dipole order= 0.07917 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.75896 The RRMSE value at dipole order with cloud penetration= 0.07833 ****************************************************** 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.