100 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 8.236800 0.000000 0.000000 }, { -3.261225 8.822862 0.000000 }, { 0.000000 0.000000 20.366000 }] Nd 1.821964 3.553849 13.198797 2.138991 Nd 4.784224 0.857582 3.015797 2.138909 Nd 3.153611 5.269013 7.167203 2.138969 Nd 0.191351 7.965280 17.350203 2.138955 Cu -2.784831 8.417804 14.315465 0.864302 Cu 6.129793 4.816489 4.132465 0.863270 Cu 7.760406 0.405058 6.050535 0.863452 Cu -1.154218 4.006373 16.233535 0.864080 P -0.488285 6.172827 14.243573 1.348719 P 3.833247 7.061466 4.060573 1.348717 P 5.463860 2.650035 6.122427 1.348690 P 1.142328 1.761396 16.305427 1.348726 H 4.039507 6.513037 12.044452 0.148422 H 5.189191 5.426060 12.294954 0.158960 H -2.039921 7.985572 10.767504 0.150071 H 4.716143 8.352603 11.266471 0.148929 H -0.991386 6.073658 12.005757 0.162055 H -0.414326 7.502962 12.354016 0.173973 H -0.694545 6.721256 1.861452 0.148369 H -1.844229 7.808233 2.111954 0.158869 H 5.384883 5.248721 0.584504 0.149912 H -1.371180 4.881690 1.083471 0.148872 H 4.336349 7.160635 1.822757 0.161932 H 3.759289 5.731331 2.171016 0.173930 H 0.936068 2.309825 8.321548 0.148332 H -0.213616 3.396802 8.071046 0.158838 H 7.015496 0.837290 9.598496 0.149887 H 0.259432 0.470259 9.099529 0.148843 H 5.966961 2.749204 8.360243 0.161918 H 5.389901 1.319900 8.011984 0.173931 H 5.670120 2.101606 18.504548 0.148383 H 6.819804 1.014629 18.254046 0.158898 H -0.409308 3.574141 19.781496 0.149976 H 6.346755 3.941172 19.282529 0.148874 H 0.639226 1.662227 18.543243 0.162021 H 1.216286 3.091531 18.194984 0.173943 C 4.229791 5.996017 14.043986 0.675983 C 4.781821 6.256291 12.647286 -0.300583 C -2.572648 8.297019 11.543041 -0.282583 C 1.177938 0.844348 11.988242 0.626549 C -1.034561 6.807720 12.644638 -0.419216 C 3.184995 4.076162 10.236766 0.522891 C -0.884829 7.238276 3.860986 0.675979 C -1.436859 6.978002 2.464286 -0.300581 C 5.917610 4.937274 1.360041 -0.282561 C 5.428250 3.567083 1.805242 0.626567 C 4.379523 6.426573 2.461638 -0.419011 C 3.421192 0.335269 0.053766 0.522883 C 0.745784 2.826845 6.322014 0.675963 C 0.193754 2.566571 7.718714 -0.300595 C 7.548223 0.525843 8.822959 -0.282577 C 3.797637 7.978514 8.377758 0.626552 C 6.010136 2.015142 7.721362 -0.419034 C 1.790580 4.746700 10.129234 0.522877 C 5.860404 1.584586 16.505014 0.675980 C 6.412434 1.844860 17.901714 -0.300562 C -0.942035 3.885588 19.005959 -0.282551 C -0.452675 5.255779 18.560758 0.626534 C 0.596052 2.396289 17.904362 -0.419176 C 1.554383 8.487593 20.312234 0.522899 N -2.432790 7.341503 12.662560 -0.004021 N 5.777753 5.892790 2.479560 -0.004127 N 7.408365 1.481359 7.703439 -0.004059 N -0.802178 2.930072 17.886439 -0.004060 O 4.404190 6.892420 14.934999 -0.516462 O 3.599261 4.931980 14.250090 -0.616713 O 1.299396 1.030510 13.262136 -0.652309 O 1.400144 1.749574 11.187044 -0.570443 O 0.907323 5.629868 14.043375 -0.848736 O -1.467788 5.036090 14.635008 -0.759393 O -0.574623 7.370619 15.172059 -0.900507 O 3.537261 3.657959 11.375022 -0.631970 O 3.855236 4.014402 9.184048 -0.615725 O -1.059228 6.341873 4.751999 -0.516652 O -0.254298 8.302313 4.067090 -0.616884 O 5.306791 3.380921 3.079136 -0.652361 O 5.206044 2.661857 1.004044 -0.570755 O 2.437639 7.604425 3.860375 -0.848746 O 4.812751 8.198203 4.452008 -0.759159 O 3.919585 5.863674 4.989059 -0.900380 O 3.068927 0.753472 1.192022 -0.631837 O 2.750951 0.397029 19.367048 -0.615841 O 0.571385 1.930442 5.431001 -0.516609 O 1.376314 3.890882 6.115910 -0.616865 O 3.676179 7.792352 7.103864 -0.652360 O 3.575431 7.073288 9.178956 -0.570816 O 4.068252 3.192994 6.322625 -0.848745 O 6.443363 3.786772 5.730992 -0.759196 O 5.550198 1.452243 5.193941 -0.900382 O 1.438314 5.164903 8.990978 -0.631802 O 1.120339 4.808460 11.181952 -0.615867 O 6.034803 2.480989 15.614001 -0.516689 O 5.229873 0.520549 16.298910 -0.616905 O -0.331216 5.441941 17.286864 -0.652403 O -0.230469 6.161005 19.361956 -0.570557 O 2.537936 1.218437 16.505625 -0.848734 O 0.162824 0.624659 15.913992 -0.759286 O 1.055990 2.959188 15.376941 -0.900502 O 1.906648 8.069390 19.173978 -0.631946 O 2.224624 8.425833 0.998952 -0.615752 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 1.821964 3.553849 13.198797 2.138991 132.959357 0.32676231E+04 0.11313211E+06 16.758416 15.090729 2.593076 2.484118 0.999710 83.057422 197.603026 0.676912 0.261348 -1.344304 -0.010675 0.034333 0.099744 0.106026 -0.083134 0.091080 0.014310 0.216244 -0.321666 -0.152870 -0.058462 0.211333 18.165960 13.614705 2.238982 -2.964187 20.685913 -0.333898 20.197261 0.004016 2 Nd 4.784224 0.857582 3.015797 2.138909 132.967616 0.32678637E+04 0.11314266E+06 16.759276 15.091421 2.593011 2.484094 0.999710 83.058172 197.607476 0.676887 0.261353 -1.344296 0.010681 -0.034333 0.099708 0.105994 -0.083102 -0.091020 -0.014275 0.216364 -0.321497 -0.152773 -0.058544 0.211317 18.167046 13.615660 2.239664 2.964134 20.687988 0.333469 20.197489 -0.004023 3 Nd 3.153611 5.269013 7.167203 2.138969 132.961045 0.32676668E+04 0.11313404E+06 16.758644 15.090895 2.593000 2.484100 0.999710 83.056972 197.602545 0.676904 0.261351 -1.344300 0.010670 -0.034321 -0.099721 0.106000 -0.083105 0.091020 0.014280 0.216342 -0.321410 -0.152762 -0.058536 0.211298 18.166323 13.615154 2.239522 -2.964019 20.687190 -0.333390 20.196625 0.003903 4 Nd 0.191351 7.965280 17.350203 2.138955 132.964290 0.32677427E+04 0.11313735E+06 16.758958 15.091093 2.593027 2.484106 0.999710 83.057205 197.603781 0.676898 0.261351 -1.344299 -0.010646 0.034323 -0.099723 0.106001 -0.083140 -0.091044 -0.014289 0.216180 -0.321508 -0.152806 -0.058470 0.211276 18.166687 13.615199 2.239458 2.964076 20.687252 0.333756 20.197609 0.003884 5 Cu -2.784831 8.417804 14.315465 0.864302 49.684375 0.90372165E+03 0.23877236E+05 11.737673 10.423476 1.028827 2.271343 0.994779 40.136431 98.534133 0.514204 0.450839 -1.114685 0.033911 0.060233 0.121384 0.139685 0.056535 -0.068810 -0.031978 -0.048010 0.009072 -0.088056 -0.016975 0.105030 12.879299 8.405472 1.017317 -1.543214 16.590824 3.125383 13.641602 0.745732 6 Cu 6.129793 4.816489 4.132465 0.863270 49.741247 0.90499399E+03 0.23920364E+05 11.748707 10.432547 1.025709 2.270139 0.994771 40.155294 98.614870 0.513828 0.450989 -1.114541 -0.033952 -0.060221 0.121416 0.139718 0.056652 0.068927 0.031915 -0.048266 0.009341 -0.088307 -0.016840 0.105146 12.892080 8.412973 1.018694 1.544595 16.609003 -3.129257 13.654264 -0.779560 7 Cu 7.760406 0.405058 6.050535 0.863452 49.733904 0.90483068E+03 0.23914844E+05 11.747340 10.431432 1.026055 2.270275 0.994773 40.152615 98.604131 0.513871 0.450974 -1.114556 -0.033976 -0.060214 -0.121413 0.139718 0.056656 -0.068926 -0.031916 -0.048285 0.009387 -0.088314 -0.016834 0.105148 12.890495 8.412057 1.018538 -1.544447 16.606793 3.128671 13.652636 0.743843 8 Cu -1.154218 4.006373 16.233535 0.864080 49.699547 0.90404555E+03 0.23888301E+05 11.740811 10.425952 1.027952 2.271007 0.994776 40.140662 98.554657 0.514090 0.450892 -1.114635 0.033941 0.060220 -0.121402 0.139703 0.056636 0.068926 0.031902 -0.048229 0.009313 -0.088290 -0.016834 0.105125 12.883012 8.407602 1.017932 1.543619 16.596142 -3.126420 13.645291 0.745807 9 P -0.488285 6.172827 14.243573 1.348719 66.787225 0.11808255E+04 0.35314339E+05 13.431388 10.985780 0.184190 1.847034 0.999780 49.379993 155.397594 0.534359 0.383272 -1.096485 0.043208 0.017504 0.074296 0.087711 0.057680 0.008648 -0.015094 0.079387 -0.045062 -0.068193 -0.009341 0.077533 15.103181 15.433919 -3.232609 -0.189373 16.026619 -0.453490 13.849005 0.007201 10 P 3.833247 7.061466 4.060573 1.348717 66.787307 0.11808423E+04 0.35314764E+05 13.431281 10.985777 0.184395 1.847101 0.999781 49.378039 155.388397 0.534368 0.383267 -1.096495 -0.043251 -0.017650 0.074216 0.087694 0.057621 -0.008582 0.015235 0.079179 -0.045039 -0.068153 -0.009267 0.077420 15.103125 15.434307 -3.233058 0.189503 16.026762 0.453752 13.848307 0.004029 11 P 5.463860 2.650035 6.122427 1.348690 66.787749 0.11808485E+04 0.35315026E+05 13.431375 10.985828 0.184385 1.847095 0.999781 49.378515 155.390488 0.534365 0.383268 -1.096493 -0.043265 -0.017648 -0.074234 0.087715 0.057608 0.008594 -0.015250 0.079207 -0.044963 -0.068171 -0.009234 0.077405 15.103256 15.434298 -3.232987 -0.189455 16.026952 -0.453861 13.848517 -0.004298 12 P 1.142328 1.761396 16.305427 1.348726 66.786691 0.11808266E+04 0.35314272E+05 13.431192 10.985702 0.184243 1.847053 0.999780 49.378999 155.392727 0.534369 0.383266 -1.096492 0.043141 0.017525 -0.074265 0.087656 0.057729 -0.008589 0.015054 0.079413 -0.045403 -0.068158 -0.009479 0.077637 15.102906 15.434081 -3.232847 0.189409 16.026163 0.453273 13.848476 0.007165 13 H 4.039507 6.513037 12.044452 0.148422 1.035766 0.80883277E+01 0.80224825E+02 1.751525 1.709580 -1.039180 2.401530 0.995916 3.530419 10.181696 0.455727 1.355038 -0.693626 -0.024654 0.006172 -0.021117 0.033043 -0.003273 0.004694 -0.000717 0.011915 -0.021233 -0.008318 -0.003218 0.011537 1.767771 1.950217 -0.022269 0.398184 1.545402 -0.143737 1.807694 0.000054 14 H 5.189191 5.426060 12.294954 0.158960 0.989031 0.78830842E+01 0.77975007E+02 1.724459 1.709044 -1.144384 2.362769 0.995689 3.523239 10.269906 0.445662 1.389446 -0.686756 0.016329 -0.029919 -0.009217 0.035309 -0.004825 -0.004400 0.000688 -0.008118 -0.013611 -0.008194 -0.000870 0.009064 1.726554 1.667961 -0.152536 -0.028843 1.979422 0.225135 1.532279 0.000904 15 H -2.039921 7.985572 10.767504 0.150071 1.020849 0.80583706E+01 0.78888998E+02 1.667869 1.654322 -0.773373 2.530342 0.999343 3.253663 8.959540 0.491262 1.273574 -0.713074 0.019618 -0.015939 -0.020853 0.032768 -0.003063 -0.009172 0.001118 -0.007319 0.004129 -0.011328 0.002013 0.009315 1.664649 1.578840 -0.161453 -0.157932 1.487845 0.057698 1.927263 0.001677 16 H 4.716143 8.352603 11.266471 0.148929 1.141275 0.90671135E+01 0.91843446E+02 1.809997 1.760508 -1.267630 2.287748 0.994762 3.583921 10.191170 0.471725 1.281853 -0.708642 -0.030738 -0.001716 -0.006648 0.031496 -0.005555 -0.002973 -0.004147 0.015412 -0.023476 -0.011752 -0.001780 0.013532 1.832219 2.131395 -0.048420 0.405003 1.563533 -0.156624 1.801729 0.000116 17 H -0.991386 6.073658 12.005757 0.162055 0.986065 0.77096071E+01 0.75562672E+02 1.688126 1.662498 -1.214840 2.321006 0.995903 3.507285 10.057286 0.464846 1.344378 -0.694946 -0.000109 -0.020610 -0.018357 0.027600 0.003457 0.005304 0.004770 0.002774 -0.017886 -0.009211 -0.000665 0.009876 1.698490 1.597062 -0.152853 -0.088705 1.846633 0.340961 1.651776 0.002347 18 H -0.414326 7.502962 12.354016 0.173973 0.951398 0.73730824E+01 0.70912767E+02 1.623595 1.610541 -0.831571 2.524717 0.998856 3.136149 8.686625 0.482731 1.319245 -0.703645 0.024089 0.020945 -0.007806 0.032862 0.004480 -0.002405 -0.000999 0.007956 -0.037812 -0.012874 0.000312 0.012562 1.619544 1.734471 0.213221 -0.068910 1.720108 -0.134049 1.404054 0.000634 19 H -0.694545 6.721256 1.861452 0.148369 1.035903 0.80896871E+01 0.80241371E+02 1.751645 1.709696 -1.039102 2.401529 0.995916 3.530704 10.182584 0.455724 1.354994 -0.693634 0.024659 -0.006177 -0.021103 0.033038 -0.003274 -0.004701 0.000716 0.011919 -0.021235 -0.008322 -0.003220 0.011542 1.767893 1.950354 -0.022266 -0.398226 1.545501 0.143752 1.807825 0.000127 20 H -1.844229 7.808233 2.111954 0.158869 0.989137 0.78840648E+01 0.77986299E+02 1.724515 1.709095 -1.144065 2.362876 0.995690 3.523388 10.270087 0.445681 1.389356 -0.686775 -0.016348 0.029924 -0.009198 0.035317 -0.004841 0.004387 -0.000680 -0.008127 -0.013633 -0.008192 -0.000886 0.009078 1.726612 1.668011 -0.152551 0.028846 1.979503 -0.225149 1.532323 -0.000832 21 H 5.384883 5.248721 0.584504 0.149912 1.021190 0.80617115E+01 0.78928791E+02 1.668141 1.654581 -0.773248 2.530307 0.999343 3.254278 8.961231 0.491267 1.273445 -0.713102 -0.019641 0.015943 -0.020827 0.032767 -0.003065 0.009173 -0.001122 -0.007274 0.004058 -0.011314 0.001998 0.009315 1.664922 1.579087 -0.161492 0.157985 1.488068 -0.057718 1.927612 -0.001660 22 H -1.371180 4.881690 1.083471 0.148872 1.141416 0.90685959E+01 0.91862465E+02 1.810169 1.760671 -1.267497 2.287790 0.994760 3.584224 10.192344 0.471694 1.281880 -0.708636 0.030745 0.001710 -0.006639 0.031500 -0.005556 0.002959 0.004152 0.015418 -0.023477 -0.011753 -0.001780 0.013533 1.832395 2.131625 -0.048424 -0.405060 1.563667 0.156645 1.801894 0.000525 23 H 4.336349 7.160635 1.822757 0.161932 0.986161 0.77103779E+01 0.75570721E+02 1.688120 1.662490 -1.214416 2.321152 0.995907 3.507320 10.056813 0.464895 1.344230 -0.694978 0.000129 0.020602 -0.018393 0.027619 0.003478 -0.005281 -0.004752 0.002728 -0.017867 -0.009182 -0.000682 0.009864 1.698484 1.597045 -0.152860 0.088708 1.846634 -0.340973 1.651774 -0.002534 24 H 3.759289 5.731331 2.171016 0.173930 0.951246 0.73714607E+01 0.70892730E+02 1.623393 1.610344 -0.831331 2.524852 0.998859 3.135780 8.685114 0.482773 1.319213 -0.703655 -0.024091 -0.020947 -0.007836 0.032872 0.004481 0.002418 0.001006 0.007942 -0.037690 -0.012837 0.000295 0.012542 1.619343 1.734250 0.213200 0.068896 1.719894 0.134029 1.403885 0.000752 25 H 0.936068 2.309825 8.321548 0.148332 1.036014 0.80908018E+01 0.80255136E+02 1.751762 1.709806 -1.039139 2.401488 0.995915 3.530953 10.183451 0.455713 1.354981 -0.693636 0.024656 -0.006175 0.021096 0.033032 -0.003272 0.004701 -0.000717 0.011919 -0.021238 -0.008323 -0.003218 0.011541 1.768013 1.950494 -0.022267 0.398266 1.545599 -0.143767 1.807945 -0.000010 26 H -0.213616 3.396802 8.071046 0.158838 0.989227 0.78850262E+01 0.77998362E+02 1.724632 1.709209 -1.144182 2.362807 0.995688 3.523635 10.271051 0.445662 1.389372 -0.686771 -0.016348 0.029922 0.009193 0.035314 -0.004838 -0.004386 0.000680 -0.008125 -0.013637 -0.008190 -0.000885 0.009075 1.726730 1.668127 -0.152564 -0.028847 1.979645 0.225170 1.532420 0.000801 27 H 7.015496 0.837290 9.598496 0.149887 1.021263 0.80624727E+01 0.78938104E+02 1.668217 1.654656 -0.773269 2.530280 0.999342 3.254441 8.961784 0.491257 1.273440 -0.713103 -0.019642 0.015944 0.020819 0.032763 -0.003064 -0.009171 0.001120 -0.007277 0.004059 -0.011313 0.002001 0.009313 1.664998 1.579158 -0.161504 -0.157994 1.488135 0.057721 1.927700 0.001589 28 H 0.259432 0.470259 9.099529 0.148843 1.141516 0.90695993E+01 0.91875021E+02 1.810258 1.760753 -1.267438 2.287792 0.994760 3.584424 10.192991 0.471690 1.281859 -0.708640 0.030740 0.001711 0.006631 0.031493 -0.005557 -0.002959 -0.004154 0.015415 -0.023474 -0.011754 -0.001778 0.013532 1.832486 2.131737 -0.048426 0.405087 1.563742 -0.156656 1.801979 0.000062 29 H 5.966961 2.749204 8.360243 0.161918 0.986252 0.77113302E+01 0.75582619E+02 1.688237 1.662602 -1.214528 2.321087 0.995905 3.507575 10.057815 0.464873 1.344246 -0.694974 0.000131 0.020602 0.018388 0.027614 0.003476 0.005282 0.004752 0.002732 -0.017876 -0.009185 -0.000680 0.009864 1.698604 1.597160 -0.152879 -0.088718 1.846766 0.341005 1.651885 0.002430 30 H 5.389901 1.319900 8.011984 0.173931 0.951320 0.73722226E+01 0.70901943E+02 1.623473 1.610421 -0.831362 2.524820 0.998858 3.135959 8.685747 0.482764 1.319204 -0.703656 -0.024087 -0.020946 0.007830 0.032867 0.004480 -0.002417 -0.001005 0.007941 -0.037700 -0.012840 0.000297 0.012542 1.619423 1.734337 0.213212 -0.068898 1.719983 -0.134037 1.403948 -0.000768 31 H 5.670120 2.101606 18.504548 0.148383 1.035816 0.80888208E+01 0.80230803E+02 1.751573 1.709626 -1.039145 2.401532 0.995916 3.530518 10.181994 0.455724 1.355027 -0.693628 -0.024650 0.006176 0.021111 0.033037 -0.003272 -0.004691 0.000718 0.011917 -0.021230 -0.008316 -0.003219 0.011535 1.767819 1.950272 -0.022272 -0.398203 1.545441 0.143747 1.807744 -0.000081 32 H 6.819804 1.014629 18.254046 0.158898 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21.288171 0.25010641E+03 0.52112432E+04 7.256946 5.764858 -0.269462 1.977566 0.999449 22.164303 63.511776 0.589937 0.498292 -0.999867 0.014775 0.031019 0.063516 0.072214 -0.074878 -0.016139 0.026073 0.100971 -0.023892 -0.089398 -0.011420 0.100818 8.069368 7.250882 3.490297 0.940565 9.330264 -0.401827 7.626959 -0.001894 44 C -1.436859 6.978002 2.464286 -0.300581 29.214713 0.48611342E+03 0.11809945E+05 8.296881 7.335276 -0.319854 1.880294 0.996732 31.188870 92.621868 0.607392 0.415075 -1.059841 -0.067550 -0.047261 -0.019697 0.084762 0.025099 -0.012045 0.019487 0.028167 -0.142915 -0.057605 0.005002 0.052603 8.863124 9.294728 2.338328 0.401485 8.520257 0.685175 8.774386 -0.000791 45 C 5.917610 4.937274 1.360041 -0.282561 29.166395 0.45655560E+03 0.10880478E+05 8.208526 7.033461 -0.214367 1.919648 0.996760 30.253225 87.955098 0.632523 0.406327 -1.069297 -0.015454 0.065815 0.046492 0.082049 -0.015598 -0.007065 0.034369 -0.026493 -0.053450 -0.037681 -0.009850 0.047530 8.969282 6.656782 0.234359 -1.516349 10.724469 1.733630 9.526595 -0.001014 46 C 5.428250 3.567083 1.805242 0.626567 21.817569 0.24614972E+03 0.50673344E+04 7.124944 5.541351 0.043963 2.069649 0.999425 21.951447 60.897078 0.636008 0.467803 -1.024005 -0.025680 -0.017557 0.021658 0.037905 -0.058724 -0.000855 -0.006563 0.177102 -0.132644 -0.085187 -0.043180 0.128368 7.936981 4.116176 1.684666 -0.056993 10.407509 1.431875 9.287258 -0.002280 47 C 4.379523 6.426573 2.461638 -0.419011 30.864511 0.53289919E+03 0.13186643E+05 8.530087 7.598954 -0.381271 1.854686 0.996880 32.330142 95.451951 0.609148 0.406344 -1.070402 0.084673 -0.057220 -0.046812 0.112406 0.011039 0.013123 -0.018925 0.094771 -0.265233 -0.093664 0.000139 0.093525 9.234570 10.841776 -2.487032 -1.308719 8.367114 1.147149 8.494819 0.002370 48 C 3.421192 0.335269 0.053766 0.522883 23.577298 0.28009273E+03 0.59651735E+04 7.513890 5.945700 -0.126613 2.007433 0.999000 23.375311 66.312906 0.607644 0.473299 -1.019339 -0.134157 0.069663 0.009486 0.151463 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10.129234 0.522877 23.577622 0.28009683E+03 0.59652900E+04 7.513962 5.945743 -0.126639 2.007420 0.999000 23.375675 66.314366 0.607642 0.473299 -1.019338 -0.134153 0.069654 -0.009484 0.151455 0.078734 0.026324 0.056773 -0.147554 -0.241053 -0.096443 -0.067642 0.164086 8.277473 8.145862 -1.089016 -1.337163 5.163522 -0.733472 11.523035 0.000273 55 C 5.860404 1.584586 16.505014 0.675980 21.288388 0.25011068E+03 0.52113452E+04 7.256960 5.764895 -0.269683 1.977488 0.999449 22.164308 63.511505 0.589938 0.498290 -0.999869 -0.014795 -0.031008 -0.063540 0.072234 -0.074877 -0.016172 0.026056 0.101027 -0.023864 -0.089406 -0.011430 0.100836 8.069328 7.250897 3.490195 0.940622 9.330018 -0.401840 7.627070 0.001874 56 C 6.412434 1.844860 17.901714 -0.300562 29.213916 0.48609730E+03 0.11809435E+05 8.296687 7.335127 -0.319808 1.880321 0.996731 31.188082 92.618530 0.607403 0.415072 -1.059845 0.067520 0.047228 0.019771 0.084736 0.025166 -0.012008 0.019493 0.028168 -0.142814 -0.057578 0.004934 0.052644 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4.404190 6.892420 14.934999 -0.516462 32.987076 0.53191879E+03 0.12790300E+05 8.196598 7.196959 0.193856 2.112274 0.996953 27.622543 73.314018 0.697568 0.365161 -1.130845 -0.010913 -0.024974 0.028402 0.039363 0.012165 0.031132 0.051807 -0.038676 -0.170590 -0.084643 0.007294 0.077349 8.745358 7.062396 2.343027 0.398566 11.305520 2.994530 7.868159 0.068088 66 O 3.599261 4.931980 14.250090 -0.616713 40.287979 0.58125012E+03 0.14253369E+05 9.371768 7.506755 0.314662 2.144142 0.994896 28.458612 75.643175 0.687035 0.363557 -1.134988 0.055332 0.051276 0.069534 0.102595 -0.020820 0.015437 -0.024715 0.026232 -0.229594 -0.083051 0.015559 0.067492 10.673238 12.264077 6.180541 -0.331698 13.322457 -0.792780 6.433180 0.013351 67 O 1.299396 1.030510 13.262136 -0.652309 40.221262 0.67080049E+03 0.17054983E+05 9.279494 8.030667 0.180327 2.068002 0.998381 29.839148 80.848249 0.668201 0.360530 -1.136982 0.017567 -0.055119 0.010140 0.058733 -0.045955 0.006527 0.006767 0.120365 0.187279 -0.107361 0.043670 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-0.075651 -0.043035 0.012497 0.087927 0.039472 0.039648 -0.037578 -0.009955 -0.017716 -0.078119 0.035052 0.043067 11.488554 9.774900 1.072447 0.290501 13.682258 -5.362809 11.008503 0.042681 71 O -0.574623 7.370619 15.172059 -0.900507 52.905857 0.99309601E+03 0.27804709E+05 11.213932 9.833873 -0.193832 1.913637 0.997306 33.903795 95.869779 0.599087 0.365165 -1.135263 -0.004126 0.051908 -0.033474 0.061903 0.001409 -0.030216 -0.015480 -0.025906 -0.076998 -0.047736 0.013502 0.034233 12.185998 8.485776 -1.097851 1.295585 15.070026 4.822526 13.002193 -0.000476 72 O 3.537261 3.657959 11.375022 -0.631970 34.506129 0.55721712E+03 0.13524760E+05 8.306636 7.277243 0.368587 2.130820 0.998760 29.181433 77.246681 0.708044 0.356402 -1.140287 0.068558 0.001068 -0.091366 0.114233 0.061044 0.039775 0.000145 -0.110845 0.118750 -0.111082 0.038197 0.072885 8.784898 6.924388 0.288572 1.017368 6.554477 -1.244494 12.875830 0.000705 73 O 3.855236 4.014402 9.184048 -0.615725 37.978082 0.56730903E+03 0.13795764E+05 8.871020 7.328579 0.573772 2.210706 0.999016 28.517304 74.921776 0.709462 0.355019 -1.144364 0.018246 -0.069921 0.096963 0.120928 0.048280 -0.034234 0.033779 -0.095176 0.078712 -0.097306 0.030665 0.066640 9.867579 8.985751 -1.082409 -4.571934 6.350261 0.818884 14.266727 0.000635 74 O -1.059228 6.341873 4.751999 -0.516652 32.999076 0.53215153E+03 0.12797436E+05 8.198832 7.198710 0.193444 2.112063 0.996953 27.627048 73.333014 0.697450 0.365179 -1.130819 0.010831 0.024884 0.028292 0.039204 0.012201 -0.031188 -0.051921 -0.038483 -0.171002 -0.084836 0.007397 0.077439 8.747964 7.064552 2.344329 -0.398715 11.309446 -2.995265 7.869893 -0.070918 75 O -0.254298 8.302313 4.067090 -0.616884 40.301020 0.58146106E+03 0.14259919E+05 9.373982 7.508248 0.314482 2.144012 0.994898 28.462605 75.658897 0.686945 0.363570 -1.134972 -0.055343 -0.051331 0.069544 0.102636 -0.020798 -0.015445 0.024730 0.026335 -0.229478 -0.083026 0.015542 0.067484 10.676088 12.267439 6.182721 0.331631 13.326358 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-0.003259 0.011516 -0.022211 0.001122 0.021089 12.286783 17.905461 -5.047485 2.809923 10.480467 -1.373528 8.474422 -0.000599 79 O 4.812751 8.198203 4.452008 -0.759159 46.307540 0.83717161E+03 0.22514745E+05 10.438421 9.094617 -0.218559 1.936284 0.995387 31.587290 88.247489 0.614707 0.370498 -1.128374 0.075707 0.043133 0.012474 0.088020 0.039409 -0.039715 0.037618 -0.009995 -0.017748 -0.078155 0.035135 0.043020 11.485876 9.772642 1.071994 -0.290453 13.678994 5.361535 11.005993 0.042281 80 O 3.919585 5.863674 4.989059 -0.900380 52.896637 0.99291026E+03 0.27798190E+05 11.212633 9.832999 -0.193792 1.913698 0.997304 33.900628 95.858343 0.599110 0.365168 -1.135262 0.004231 -0.051927 -0.033496 0.061938 0.001404 0.030251 0.015466 -0.025916 -0.076923 -0.047751 0.013523 0.034228 12.184442 8.485240 -1.097975 -1.295469 15.067996 -4.821299 13.000092 -0.000205 81 O 3.068927 0.753472 1.192022 -0.631837 34.503674 0.55716409E+03 0.13523174E+05 8.306382 7.277004 0.368406 2.130799 0.998758 29.179606 77.241424 0.708039 0.356413 -1.140277 -0.068548 -0.001050 -0.091313 0.114184 0.061067 -0.039768 -0.000148 -0.110880 0.118727 -0.111102 0.038197 0.072906 8.784652 6.924112 0.288618 -1.017330 6.554309 1.244408 12.875534 -0.000579 82 O 2.750951 0.397029 19.367048 -0.615841 37.982340 0.56738802E+03 0.13798188E+05 8.871711 7.329117 0.573743 2.210674 0.999015 28.519015 74.928050 0.709430 0.355021 -1.144360 -0.018245 0.069952 0.097039 0.121007 0.048238 0.034217 -0.033791 -0.095151 0.078748 -0.097268 0.030633 0.066635 9.868373 8.986368 -1.082496 4.572296 6.350706 -0.818932 14.268045 0.000058 83 O 0.571385 1.930442 5.431001 -0.516609 32.996720 0.53210549E+03 0.12796032E+05 8.198413 7.198377 0.193516 2.112099 0.996953 27.626077 73.329218 0.697470 0.365176 -1.130823 0.010838 0.024917 -0.028331 0.039254 0.012221 0.031170 0.051910 -0.038484 -0.170926 -0.084799 0.007367 0.077432 8.747485 7.064147 2.344094 0.398683 11.308746 2.995117 7.869563 0.067718 84 O 1.376314 3.890882 6.115910 -0.616865 40.299059 0.58143012E+03 0.14258959E+05 9.373649 7.508028 0.314608 2.144059 0.994899 28.462019 75.656594 0.686958 0.363568 -1.134974 -0.055344 -0.051338 -0.069578 0.102663 -0.020795 0.015444 -0.024729 0.026350 -0.229402 -0.083002 0.015530 0.067472 10.675665 12.266941 6.182394 -0.331659 13.325777 -0.792841 6.434277 0.013358 85 O 3.676179 7.792352 7.103864 -0.652360 40.223311 0.67083230E+03 0.17056039E+05 9.279776 8.030811 0.180332 2.067993 0.998381 29.839894 80.851557 0.668199 0.360526 -1.136982 -0.017506 0.055201 -0.010194 0.058801 -0.046001 0.006520 0.006783 0.120304 0.187413 -0.107388 0.043660 0.063728 9.962554 5.332601 1.083700 -0.061361 9.989530 -0.025810 14.565532 0.039216 86 O 3.575431 7.073288 9.178956 -0.570816 33.746411 0.48583782E+03 0.11339938E+05 8.145093 6.727190 0.757976 2.295830 0.997926 27.079268 69.191002 0.751241 0.349307 -1.151595 -0.014660 0.022924 0.041861 0.049928 -0.020619 -0.020238 -0.083419 0.093859 -0.123111 -0.121860 0.049910 0.071949 8.979427 5.334288 1.921626 -0.611161 11.579906 -4.255457 10.024086 0.008459 87 O 4.068252 3.192994 6.322625 -0.848745 50.849753 0.86043172E+03 0.23198234E+05 10.913632 9.111822 0.037120 2.009167 0.997115 32.168186 88.713046 0.627830 0.361847 -1.140007 -0.080976 -0.060829 -0.047955 0.112058 0.003155 0.014325 -0.015528 -0.003246 0.011554 -0.022213 0.001109 0.021105 12.286807 17.905483 -5.047482 -2.809921 10.480496 1.373520 8.474442 0.000623 88 O 6.443363 3.786772 5.730992 -0.759196 46.308322 0.83718147E+03 0.22515084E+05 10.438546 9.094663 -0.218562 1.936281 0.995387 31.587459 88.248196 0.614706 0.370497 -1.128374 0.075717 0.043126 -0.012511 0.088031 0.039410 0.039701 -0.037630 -0.009962 -0.017754 -0.078153 0.035131 0.043022 11.486068 9.772696 1.072032 0.290439 13.679292 -5.361749 11.006216 -0.044273 89 O 5.550198 1.452243 5.193941 -0.900382 52.896929 0.99291252E+03 0.27798265E+05 11.212675 9.833004 -0.193794 1.913696 0.997304 33.900661 95.858414 0.599110 0.365168 -1.135262 0.004234 -0.051912 0.033472 0.061912 0.001395 -0.030251 -0.015463 -0.025901 -0.076906 -0.047747 0.013532 0.034215 12.184516 8.485215 -1.097912 1.295482 15.068152 4.821400 13.000182 0.000201 90 O 1.438314 5.164903 8.990978 -0.631802 34.503923 0.55716873E+03 0.13523334E+05 8.306497 7.277098 0.368268 2.130762 0.998758 29.179375 77.241312 0.708024 0.356419 -1.140270 -0.068534 -0.001070 0.091282 0.114151 0.061079 0.039777 0.000140 -0.110899 0.118741 -0.111124 0.038209 0.072914 8.784776 6.924217 0.288653 1.017337 6.554405 -1.244417 12.875707 0.000705 91 O 1.120339 4.808460 11.181952 -0.615867 37.985301 0.56744012E+03 0.13799793E+05 8.872211 7.329485 0.573712 2.210647 0.999015 28.520060 74.932076 0.709407 0.355024 -1.144356 -0.018250 0.069945 -0.097043 0.121008 0.048240 -0.034228 0.033792 -0.095134 0.078735 -0.097270 0.030641 0.066628 9.868968 8.986904 -1.082578 -4.572653 6.351012 0.818997 14.268988 0.000594 92 O 6.034803 2.480989 15.614001 -0.516689 32.998053 0.53213154E+03 0.12796778E+05 8.198543 7.198484 0.193642 2.112118 0.996955 27.627124 73.331652 0.697477 0.365169 -1.130831 -0.010901 -0.024929 -0.028317 0.039270 0.012159 -0.031162 -0.051855 -0.038667 -0.170782 -0.084733 0.007333 0.077400 8.747585 7.064224 2.344061 -0.398705 11.308732 -2.995294 7.869798 0.068074 93 O 5.229873 0.520549 16.298910 -0.616905 40.299089 0.58143205E+03 0.14258985E+05 9.373503 7.507925 0.314665 2.144063 0.994900 28.462622 75.657570 0.686980 0.363557 -1.134986 0.055310 0.051348 -0.069492 0.102591 -0.020816 -0.015445 0.024714 0.026253 -0.229701 -0.083086 0.015574 0.067512 10.675436 12.266698 6.182240 0.331677 13.325404 0.792802 6.434206 0.013327 94 O -0.331216 5.441941 17.286864 -0.652403 40.224097 0.67085140E+03 0.17056603E+05 9.279841 8.030881 0.180461 2.068017 0.998382 29.840520 80.852763 0.668203 0.360522 -1.136988 0.017541 -0.055169 -0.010139 0.058771 -0.045955 -0.006518 -0.006769 0.120302 0.187397 -0.107355 0.043633 0.063722 9.962612 5.332606 1.083605 0.061309 9.989378 0.025520 14.565854 0.039294 95 O -0.230469 6.161005 19.361956 -0.570557 33.739792 0.48572201E+03 0.11336561E+05 8.144115 6.726455 0.757735 2.295826 0.997923 27.076008 69.180657 0.751271 0.349314 -1.151589 0.014666 -0.022939 0.041954 0.050014 -0.020617 0.020249 0.083398 0.093859 -0.122942 -0.121825 0.049903 0.071923 8.978294 5.333700 1.921290 0.611025 11.578304 4.254805 10.022876 0.008452 96 O 2.537936 1.218437 16.505625 -0.848734 50.848264 0.86039549E+03 0.23196997E+05 10.913408 9.111614 0.037113 2.009175 0.997115 32.167615 88.710770 0.627840 0.361846 -1.140009 0.081013 0.060883 -0.047822 0.112057 0.003174 -0.014301 0.015525 -0.003241 0.011542 -0.022206 0.001128 0.021078 12.286533 17.905002 -5.047499 2.809771 10.480294 -1.373537 8.474303 -0.000400 97 O 0.162824 0.624659 15.913992 -0.759286 46.317555 0.83742417E+03 0.22523341E+05 10.440107 9.096219 -0.219087 1.936064 0.995392 31.591166 88.263191 0.614626 0.370517 -1.128354 -0.075692 -0.042959 -0.012380 0.087909 0.039444 -0.039664 0.037583 -0.009976 -0.017548 -0.078115 0.035097 0.043018 11.487551 9.774413 1.072244 -0.290544 13.680835 5.362003 11.007406 0.042731 98 O 1.055990 2.959188 15.376941 -0.900502 52.903794 0.99305888E+03 0.27803368E+05 11.213540 9.833625 -0.193697 1.913678 0.997307 33.903424 95.867741 0.599101 0.365160 -1.135269 -0.004184 0.051969 0.033569 0.062010 0.001424 0.030226 0.015481 -0.025916 -0.077016 -0.047747 0.013496 0.034250 12.185491 8.485629 -1.097983 -1.295519 15.069126 -4.822177 13.001719 -0.000467 99 O 1.906648 8.069390 19.173978 -0.631946 34.504908 0.55719278E+03 0.13524022E+05 8.306455 7.277096 0.368414 2.130773 0.998759 29.180853 77.244742 0.708050 0.356403 -1.140286 0.068548 0.001071 0.091357 0.114220 0.061054 -0.039766 -0.000153 -0.110870 0.118743 -0.111090 0.038192 0.072898 8.784705 6.924220 0.288600 -1.017352 6.554372 1.244429 12.875523 0.000469 100 O 2.224624 8.425833 0.998952 -0.615752 37.977418 0.56729841E+03 0.13795416E+05 8.870820 7.328430 0.573942 2.210754 0.999017 28.517432 74.921414 0.709482 0.355011 -1.144373 0.018249 -0.069925 -0.096991 0.120953 0.048280 0.034225 -0.033777 -0.095175 0.078707 -0.097299 0.030659 0.066640 9.867342 8.985493 -1.082342 4.571780 6.350110 -0.818837 14.266422 -0.000185 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 1.999419 The total net atomic charge of the unit cell is -0.000011 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= 15482 The rms potential error without charges in kcal/mol is= 6.86781 The rms potential error with partial charges in kcal/mol is= 1.57264 The RRMSE value at monopole order= 0.22899 The rms potential error with partial charges and cloud penetration in kcal/mol is= 1.58111 The RRMSE value at monopole order with cloud penetration is= 0.23022 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.69827 The RRMSE value at dipole order= 0.10167 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.69119 The RRMSE value at dipole order with cloud penetration= 0.10064 ****************************************************** 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.