140 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 9.667700 0.000000 0.000000 }, { -2.554245 11.075997 0.000000 }, { 0.000000 0.000000 22.105600 }] Mn 1.849004 2.880645 8.955421 1.143847 Mn 0.430601 8.195352 20.008221 1.143971 Mn 5.264451 8.195352 13.150179 1.144391 Mn 6.682854 2.880645 2.097379 1.143492 H 6.598427 5.050655 21.720963 0.348798 H 1.292149 0.852852 18.044801 0.130228 H 8.115954 3.710459 11.256172 0.130239 H 0.259299 1.893995 14.317797 0.123991 H 0.225341 1.747792 21.745279 0.126099 H 7.044075 4.585463 15.009702 0.127252 H 8.138392 3.655079 18.663758 0.126242 H 0.296655 10.577577 0.265267 0.362457 H 5.348878 6.025342 10.668163 0.348789 H 0.987456 10.223145 6.992001 0.130252 H 3.831351 7.365538 0.203372 0.130229 H 2.020306 9.182002 3.264997 0.123990 H 2.054264 9.328205 10.692479 0.126083 H 4.903230 6.490534 3.956902 0.127239 H 3.808913 7.420918 7.610958 0.126254 H 1.982950 0.498420 11.318067 0.362453 H 0.515028 6.025342 0.384637 0.348798 H 5.821306 10.223145 4.060799 0.130235 H -1.002499 7.365538 10.849428 0.130223 H 6.854156 9.182002 7.787803 0.123998 H 6.888114 9.328205 0.360321 0.126089 H 0.069380 6.490534 7.095898 0.127256 H -1.024937 7.420918 3.441842 0.126245 H 6.816800 0.498420 21.840333 0.362456 H 1.764577 5.050655 11.437437 0.348794 H 6.125999 0.852852 15.113599 0.130249 H 3.282104 3.710459 21.902228 0.130240 H 5.093149 1.893995 18.840603 0.123988 H 5.059191 1.747792 11.413121 0.126097 H 2.210225 4.585463 18.148698 0.127231 H 3.304542 3.655079 14.494642 0.126246 H 5.130505 10.577577 10.787533 0.362451 C 6.429083 5.336415 12.502485 0.626888 C 7.394916 4.300810 13.021304 -0.015448 C 8.185165 3.586408 12.141722 -0.110063 C -0.525683 2.690360 12.604613 -0.014897 C 0.373938 2.004755 11.617598 0.619059 C -0.374894 2.497637 13.969634 -0.150208 C 8.497468 3.213147 14.864248 0.175187 C 7.554406 4.108087 14.386103 -0.165672 C -0.119766 2.271687 18.137203 0.173624 C 8.772604 3.030393 19.015237 -0.148976 C 8.883008 2.819949 20.375837 -0.016539 C 8.006406 3.539889 21.361747 0.614499 C 0.119081 1.877381 20.860834 -0.106766 C 0.895268 1.127536 20.003357 -0.020954 C 1.835564 0.085285 20.541187 0.639953 C 0.776473 1.332442 18.638337 -0.163491 C 5.518222 5.739582 1.449685 0.626823 C 4.552389 6.775187 1.968504 -0.015424 C 3.762140 7.489589 1.088922 -0.110051 C 2.805288 8.385637 1.551813 -0.014900 C 1.905667 9.071242 0.564798 0.619077 C 2.654499 8.578360 2.916834 -0.150194 C 3.449837 7.862850 3.811448 0.175168 C 4.392899 6.967910 3.333303 -0.165652 C 2.399371 8.804310 7.084403 0.173652 C 3.174701 8.045604 7.962437 -0.148968 C 3.064297 8.256048 9.323037 -0.016579 C 3.940899 7.536108 10.308947 0.614558 C 2.160524 9.198616 9.808034 -0.106817 C 1.384337 9.948461 8.950557 -0.020947 C 0.444041 10.990712 9.488387 0.639938 C 1.503132 9.743555 7.585537 -0.163461 C 0.684372 5.739582 9.603115 0.626847 C -0.281461 6.775187 9.084296 -0.015432 C -1.071710 7.489589 9.963878 -0.110082 C 7.639138 8.385637 9.500987 -0.014919 C 6.739517 9.071242 10.488002 0.619096 C 7.488349 8.578360 8.135966 -0.150200 C -1.384013 7.862850 7.241352 0.175192 C -0.440951 6.967910 7.719497 -0.165649 C 7.233221 8.804310 3.968397 0.173626 C -1.659149 8.045604 3.090363 -0.148962 C -1.769553 8.256048 1.729763 -0.016559 C -0.892951 7.536108 0.743853 0.614537 C 6.994374 9.198616 1.244766 -0.106787 C 6.218187 9.948461 2.102243 -0.020938 C 5.277891 10.990712 1.564413 0.639913 C 6.336982 9.743555 3.467263 -0.163469 C 1.595233 5.336415 20.655915 0.626862 C 2.561066 4.300810 20.137096 -0.015440 C 3.351315 3.586408 21.016678 -0.110031 C 4.308167 2.690360 20.553787 -0.014878 C 5.207788 2.004755 21.540802 0.619040 C 4.458956 2.497637 19.188766 -0.150205 C 3.663618 3.213147 18.294152 0.175166 C 2.720556 4.108087 18.772297 -0.165675 C 4.714084 2.271687 15.021197 0.173649 C 3.938754 3.030393 14.143163 -0.148980 C 4.049158 2.819949 12.782563 -0.016559 C 3.172556 3.539889 11.796653 0.614519 C 4.952931 1.877381 12.297566 -0.106798 C 5.729118 1.127536 13.155043 -0.020963 C 6.669414 0.085285 12.617213 0.639981 C 5.610323 1.332442 14.520063 -0.163486 N 8.580140 3.114570 16.283648 -0.129560 N -0.190071 2.366941 16.710286 -0.127493 N 3.367165 7.961427 5.230848 -0.129531 N 2.469676 8.709056 5.657486 -0.127503 N -1.466685 7.961427 5.821952 -0.129550 N 7.303526 8.709056 5.395314 -0.127485 N 3.746290 3.114570 16.874752 -0.129540 N 4.643779 2.366941 16.448114 -0.127513 O 6.031916 6.203444 13.286350 -0.587333 O 6.114928 5.231415 11.273414 -0.490379 O 0.336053 2.370263 10.429864 -0.586160 O 1.137111 1.101729 12.072531 -0.506786 O 7.262626 4.463627 20.891339 -0.481839 O 8.039110 3.192656 0.443217 -0.578750 O 2.154996 0.234479 21.767163 -0.484842 O -0.337680 10.251168 19.803965 -0.582310 O 5.915389 4.872553 2.233550 -0.587257 O 5.832377 5.844582 0.220614 -0.490466 O 1.943552 8.705734 21.482664 -0.586164 O 1.142494 9.974268 1.019731 -0.506743 O 4.684679 6.612370 9.838539 -0.481740 O 3.908195 7.883341 11.496017 -0.578830 O 0.124609 10.841518 10.714363 -0.484899 O 2.617285 0.824829 8.751165 -0.582277 O 1.081539 4.872553 8.819250 -0.587271 O 0.998527 5.844582 10.832186 -0.490454 O 6.777402 8.705734 11.675736 -0.586200 O 5.976344 9.974268 10.033069 -0.506712 O -0.149171 6.612370 1.214261 -0.481771 O -0.925655 7.883341 21.662383 -0.578785 O 4.958459 10.841518 0.338437 -0.484909 O 7.451135 0.824829 2.301635 -0.582262 O 1.198066 6.203444 19.872050 -0.587299 O 1.281078 5.231415 21.884986 -0.490391 O 5.169903 2.370263 0.622936 -0.586137 O 5.970961 1.101729 21.085869 -0.506809 O 2.428776 4.463627 12.267061 -0.481817 O 3.205260 3.192656 10.609583 -0.578781 O 6.988846 0.234479 11.391237 -0.484832 O 4.496170 10.251168 13.354435 -0.582346 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 Mn 1.849004 2.880645 8.955421 1.143847 133.577796 0.31045511E+04 0.11138402E+06 20.582049 17.754333 0.090519 1.858030 0.999844 49.553777 140.577438 0.448374 0.380751 -1.165772 0.003605 -0.006528 -0.074824 0.075194 0.025585 0.008642 0.000829 0.215952 0.048308 -0.119017 0.015243 0.103774 23.081083 17.568070 -5.384499 0.012988 33.456155 -0.297329 18.219024 4.790850 2 Mn 0.430601 8.195352 20.008221 1.143971 133.583142 0.31046291E+04 0.11138749E+06 20.582469 17.754419 0.090606 1.858051 0.999844 49.554857 140.580847 0.448379 0.380745 -1.165777 -0.003613 0.006525 -0.074809 0.075180 0.025604 -0.008642 -0.000829 0.215997 0.048187 -0.119023 0.015204 0.103819 23.081931 17.568594 -5.385184 -0.012988 33.458233 0.297341 18.218966 4.790939 3 Mn 5.264451 8.195352 13.150179 1.144391 133.511831 0.31025767E+04 0.11129378E+06 20.573799 17.747290 0.091519 1.858388 0.999844 49.546222 140.536773 0.448523 0.380691 -1.165836 -0.003624 0.006520 0.074993 0.075363 0.025666 0.008638 0.000826 0.216247 0.048709 -0.119246 0.015378 0.103869 23.071819 17.561446 -5.382195 0.013017 33.442205 -0.297215 18.211806 4.790826 4 Mn 6.682854 2.880645 2.097379 1.143492 133.625160 0.31059289E+04 0.11144672E+06 20.587551 17.758899 0.090072 1.857844 0.999844 49.560405 140.608344 0.448289 0.380778 -1.165742 0.003607 -0.006529 0.074755 0.075126 0.025571 -0.008642 -0.000827 0.215893 0.048019 -0.118937 0.015148 0.103789 23.087457 17.572617 -5.386307 -0.012969 33.466177 0.297411 18.223576 4.790853 5 H 6.598427 5.050655 21.720963 0.348798 0.976692 0.60315936E+01 0.56585151E+02 1.768932 1.515379 -1.675523 2.138872 0.992336 3.458851 10.278097 0.457292 1.427717 -0.672629 -0.002307 0.008298 -0.007968 0.011734 0.002209 0.008687 -0.009160 -0.001362 0.004350 -0.013557 0.001445 0.012112 1.988784 2.059169 -0.671753 -0.667570 2.049819 0.708925 1.857366 -0.000355 6 H 1.292149 0.852852 18.044801 0.130228 1.319712 0.10516152E+02 0.11052598E+03 1.999056 1.910609 -1.302241 2.278746 0.993757 3.644073 10.549768 0.447693 1.301721 -0.706034 0.022520 -0.019506 -0.023662 0.038046 -0.005204 -0.010389 0.010098 0.008217 -0.001998 -0.013123 -0.004620 0.017743 2.007184 1.988327 -0.315288 -0.252190 1.882628 0.159224 2.150595 -0.000235 7 H 8.115954 3.710459 11.256172 0.130239 1.013968 0.76967178E+01 0.75113439E+02 1.694483 1.646598 -1.100118 2.376017 0.997605 3.436893 9.710740 0.475109 1.320993 -0.700709 -0.002334 0.002535 -0.038350 0.038505 0.002959 0.003559 -0.000908 -0.006588 0.046735 -0.012688 -0.003370 0.016058 1.703850 1.562843 -0.107445 -0.000776 1.530982 -0.174091 2.017725 -0.000058 8 H 0.259299 1.893995 14.317797 0.123991 1.446752 0.11877599E+02 0.12876844E+03 2.107892 2.011534 -1.615881 2.111327 0.992157 3.961158 11.669401 0.442250 1.277489 -0.708941 0.025101 -0.024232 0.009041 0.036042 -0.005160 0.000218 -0.002456 0.000358 -0.063462 -0.021345 0.005511 0.015835 2.128043 2.250845 -0.430145 0.194288 1.954820 -0.153639 2.178465 0.000043 9 H 0.225341 1.747792 21.745279 0.126099 1.027485 0.78262630E+01 0.76837701E+02 1.719154 1.667203 -1.121995 2.361875 0.997152 3.513203 10.015955 0.468416 1.331846 -0.697997 0.006869 -0.003583 0.039327 0.040083 0.002243 0.004956 -0.000261 -0.006165 0.050481 -0.013001 -0.004669 0.017670 1.734625 1.586704 -0.114910 0.012275 1.565499 -0.191818 2.051672 -0.000090 10 H 7.044075 4.585463 15.009702 0.127252 1.403270 0.11385130E+02 0.12192117E+03 2.069955 1.977166 -1.369739 2.240304 0.992569 3.750492 10.919963 0.444207 1.287595 -0.708756 -0.021424 0.019944 0.025257 0.038660 -0.005582 -0.011543 0.010968 0.006082 0.000727 -0.013635 -0.005615 0.019249 2.079871 2.070839 -0.323500 -0.261690 1.932282 0.164022 2.236492 -0.000259 11 H 8.138392 3.655079 18.663758 0.126242 1.506731 0.12468182E+02 0.13659575E+03 2.150882 2.048803 -1.634832 2.097822 0.992237 4.001735 11.787313 0.442837 1.262491 -0.712210 -0.026455 0.023739 -0.007770 0.036384 -0.006617 -0.000879 -0.004071 0.000948 -0.067068 -0.022933 0.005006 0.017927 2.172495 2.259698 -0.440865 0.212898 2.014346 -0.166160 2.243440 0.000046 12 H 0.296655 10.577577 0.265267 0.362457 0.930852 0.56443465E+01 0.52161667E+02 1.725753 1.476628 -1.693908 2.145622 0.991794 3.334406 9.883894 0.457518 1.448638 -0.669151 -0.002593 0.007845 0.013507 0.015834 0.003867 -0.007671 0.008599 -0.002926 0.014015 -0.013543 0.001414 0.012128 1.936763 2.080109 -0.652313 0.647796 1.950293 -0.649912 1.779888 -0.000300 13 H 5.348878 6.025342 10.668163 0.348789 0.976748 0.60319608E+01 0.56588996E+02 1.768944 1.515384 -1.675368 2.138921 0.992338 3.458834 10.277809 0.457314 1.427639 -0.672643 0.002308 -0.008308 -0.007977 0.011746 0.002206 -0.008687 0.009160 -0.001360 0.004352 -0.013555 0.001442 0.012113 1.988801 2.059186 -0.671769 0.667586 2.049834 -0.708941 1.857382 -0.000351 14 H 0.987456 10.223145 6.992001 0.130252 1.319442 0.10513372E+02 0.11048913E+03 1.998774 1.910351 -1.302069 2.278855 0.993760 3.643592 10.547907 0.447727 1.301714 -0.706037 -0.022517 0.019511 -0.023670 0.038052 -0.005202 0.010388 -0.010102 0.008214 -0.001999 -0.013127 -0.004616 0.017743 2.006898 1.988042 -0.315216 0.252149 1.882366 -0.159206 2.150287 -0.000257 15 H 3.831351 7.365538 0.203372 0.130229 1.014030 0.76973369E+01 0.75121144E+02 1.694562 1.646671 -1.100200 2.375973 0.997604 3.437042 9.711333 0.475094 1.321006 -0.700706 0.002336 -0.002535 -0.038346 0.038501 0.002960 -0.003556 0.000906 -0.006591 0.046730 -0.012688 -0.003367 0.016056 1.703930 1.562913 -0.107455 0.000777 1.531050 0.174103 2.017827 -0.000075 16 H 2.020306 9.182002 3.264997 0.123990 1.446602 0.11876010E+02 0.12874671E+03 2.107747 2.011401 -1.615726 2.111408 0.992159 3.960897 11.668373 0.442265 1.277491 -0.708942 -0.025099 0.024240 0.009041 0.036045 -0.005162 -0.000219 0.002457 0.000352 -0.063454 -0.021342 0.005507 0.015836 2.127896 2.250687 -0.430104 -0.194273 1.954696 0.153627 2.178304 0.000017 17 H 2.054264 9.328205 10.692479 0.126083 1.027560 0.78270030E+01 0.76846725E+02 1.719226 1.667272 -1.121994 2.361857 0.997151 3.513382 10.016555 0.468412 1.331829 -0.698000 -0.006872 0.003581 0.039322 0.040079 0.002236 -0.004951 0.000256 -0.006167 0.050480 -0.012996 -0.004671 0.017668 1.734699 1.586774 -0.114922 -0.012276 1.565566 0.191830 2.051758 -0.000075 18 H 4.903230 6.490534 3.956902 0.127239 1.403312 0.11385552E+02 0.12192694E+03 2.070007 1.977211 -1.369825 2.240263 0.992568 3.750553 10.920232 0.444199 1.287607 -0.708754 0.021425 -0.019949 0.025254 0.038662 -0.005576 0.011545 -0.010972 0.006085 0.000727 -0.013642 -0.005609 0.019251 2.079925 2.070887 -0.323514 0.261704 1.932329 -0.164033 2.236557 -0.000288 19 H 3.808913 7.420918 7.610958 0.126254 1.506570 0.12466453E+02 0.13657165E+03 2.150710 2.048647 -1.634741 2.097875 0.992239 4.001445 11.786116 0.442859 1.262475 -0.712214 0.026454 -0.023744 -0.007776 0.036387 -0.006620 0.000881 0.004069 0.000943 -0.067081 -0.022937 0.005005 0.017932 2.172318 2.259509 -0.440810 -0.212880 2.014191 0.166147 2.243255 0.000043 20 H 1.982950 0.498420 11.318067 0.362453 0.930876 0.56445161E+01 0.52163668E+02 1.725782 1.476649 -1.694015 2.145570 0.991794 3.334492 9.884215 0.457515 1.448636 -0.669150 0.002592 -0.007839 0.013505 0.015829 0.003868 0.007672 -0.008598 -0.002929 0.014013 -0.013543 0.001416 0.012128 1.936798 2.080146 -0.652327 -0.647809 1.950330 0.649926 1.779919 -0.000287 21 H 0.515028 6.025342 0.384637 0.348798 0.976699 0.60316287E+01 0.56585379E+02 1.768921 1.515370 -1.675423 2.138912 0.992337 3.458795 10.277812 0.457301 1.427691 -0.672634 0.002308 -0.008304 0.007972 0.011740 0.002207 0.008686 -0.009160 -0.001361 0.004352 -0.013556 0.001443 0.012113 1.988772 2.059156 -0.671751 -0.667569 2.049804 0.708923 1.857355 -0.000362 22 H 5.821306 10.223145 4.060799 0.130235 1.319608 0.10515061E+02 0.11051142E+03 1.998941 1.910503 -1.302195 2.278779 0.993758 3.643876 10.548981 0.447709 1.301712 -0.706037 -0.022518 0.019510 0.023664 0.038049 -0.005201 -0.010388 0.010101 0.008216 -0.002000 -0.013127 -0.004615 0.017743 2.007067 1.988209 -0.315258 -0.252176 1.882520 0.159220 2.150473 -0.000257 23 H -1.002499 7.365538 10.849428 0.130223 1.014046 0.76974937E+01 0.75122993E+02 1.694573 1.646682 -1.100161 2.375985 0.997604 3.437077 9.711425 0.475096 1.320996 -0.700707 0.002338 -0.002534 0.038346 0.038500 0.002955 0.003553 -0.000903 -0.006591 0.046734 -0.012685 -0.003371 0.016056 1.703942 1.562926 -0.107458 -0.000777 1.531062 -0.174105 2.017838 -0.000055 24 H 6.854156 9.182002 7.787803 0.123998 1.446588 0.11875851E+02 0.12874442E+03 2.107721 2.011378 -1.615737 2.111402 0.992160 3.960867 11.668219 0.442271 1.277480 -0.708945 -0.025098 0.024240 -0.009044 0.036045 -0.005164 0.000217 -0.002455 0.000351 -0.063465 -0.021346 0.005507 0.015838 2.127869 2.250655 -0.430093 0.194270 1.954672 -0.153626 2.178280 0.000028 25 H 6.888114 9.328205 0.360321 0.126089 1.027537 0.78267738E+01 0.76843975E+02 1.719208 1.667253 -1.122025 2.361850 0.997151 3.513331 10.016404 0.468411 1.331839 -0.697998 -0.006871 0.003582 -0.039323 0.040079 0.002241 0.004953 -0.000258 -0.006166 0.050478 -0.012999 -0.004669 0.017668 1.734680 1.586754 -0.114919 0.012275 1.565548 -0.191826 2.051737 -0.000093 26 H 0.069380 6.490534 7.095898 0.127256 1.403140 0.11383773E+02 0.12190307E+03 2.069844 1.977063 -1.369713 2.240334 0.992570 3.750268 10.919171 0.444213 1.287615 -0.708753 0.021424 -0.019949 -0.025259 0.038665 -0.005577 -0.011544 0.010973 0.006082 0.000728 -0.013641 -0.005609 0.019251 2.079759 2.070721 -0.323472 -0.261677 1.932180 0.164019 2.236375 -0.000287 27 H -1.024937 7.420918 3.441842 0.126245 1.506583 0.12466592E+02 0.13657372E+03 2.150736 2.048670 -1.634729 2.097881 0.992239 4.001472 11.786269 0.442852 1.262489 -0.712211 0.026455 -0.023744 0.007773 0.036387 -0.006619 -0.000879 -0.004071 0.000943 -0.067069 -0.022934 0.005004 0.017929 2.172346 2.259540 -0.440821 0.212882 2.014217 -0.166149 2.243280 0.000033 28 H 6.816800 0.498420 21.840333 0.362456 0.930853 0.56443666E+01 0.52162024E+02 1.725767 1.476639 -1.694011 2.145578 0.991793 3.334465 9.884162 0.457512 1.448655 -0.669147 0.002591 -0.007840 -0.013503 0.015827 0.003868 -0.007672 0.008599 -0.002928 0.014012 -0.013544 0.001416 0.012128 1.936779 2.080125 -0.652316 0.647799 1.950311 -0.649916 1.779902 -0.000293 29 H 1.764577 5.050655 11.437437 0.348794 0.976732 0.60318642E+01 0.56588208E+02 1.768962 1.515400 -1.675533 2.138858 0.992337 3.458906 10.278238 0.457296 1.427691 -0.672633 -0.002309 0.008298 0.007970 0.011735 0.002209 -0.008687 0.009159 -0.001364 0.004350 -0.013556 0.001445 0.012112 1.988822 2.059208 -0.671774 0.667590 2.049858 -0.708946 1.857400 -0.000349 30 H 6.125999 0.852852 15.113599 0.130249 1.319549 0.10514466E+02 0.11050340E+03 1.998864 1.910435 -1.302099 2.278824 0.993759 3.643784 10.548567 0.447723 1.301693 -0.706040 0.022518 -0.019505 0.023667 0.038048 -0.005206 0.010386 -0.010097 0.008213 -0.002000 -0.013121 -0.004620 0.017741 2.006989 1.988136 -0.315239 0.252159 1.882450 -0.159208 2.150381 -0.000228 31 H 3.282104 3.710459 21.902228 0.130240 1.013977 0.76968179E+01 0.75114834E+02 1.694510 1.646622 -1.100169 2.375999 0.997604 3.436914 9.710900 0.475098 1.321016 -0.700704 -0.002335 0.002536 0.038350 0.038504 0.002963 -0.003559 0.000908 -0.006591 0.046732 -0.012691 -0.003366 0.016057 1.703877 1.562864 -0.107448 0.000777 1.531003 0.174095 2.017764 -0.000073 32 H 5.093149 1.893995 18.840603 0.123988 1.446732 0.11877389E+02 0.12876564E+03 2.107878 2.011520 -1.615828 2.111351 0.992158 3.961135 11.669324 0.442250 1.277495 -0.708940 0.025099 -0.024235 -0.009039 0.036042 -0.005160 -0.000220 0.002457 0.000355 -0.063452 -0.021342 0.005509 0.015833 2.128030 2.250833 -0.430144 -0.194285 1.954810 0.153636 2.178446 0.000029 33 H 5.059191 1.747792 11.413121 0.126097 1.027485 0.78262556E+01 0.76837483E+02 1.719141 1.667192 -1.121950 2.361890 0.997152 3.513202 10.015888 0.468423 1.331829 -0.698000 0.006869 -0.003582 -0.039328 0.040083 0.002239 -0.004957 0.000260 -0.006163 0.050482 -0.012999 -0.004672 0.017670 1.734612 1.586696 -0.114910 -0.012276 1.565490 0.191815 2.051650 -0.000077 34 H 2.210225 4.585463 18.148698 0.127231 1.403437 0.11386878E+02 0.12194490E+03 2.070137 1.977330 -1.369868 2.240230 0.992568 3.750778 10.921118 0.444183 1.287612 -0.708752 -0.021426 0.019945 -0.025252 0.038659 -0.005580 0.011545 -0.010969 0.006086 0.000729 -0.013637 -0.005613 0.019250 2.080056 2.071023 -0.323547 0.261720 1.932449 -0.164038 2.236696 -0.000267 35 H 3.304542 3.655079 14.494642 0.126246 1.506742 0.12468281E+02 0.13659688E+03 2.150874 2.048797 -1.634883 2.097797 0.992237 4.001737 11.787256 0.442843 1.262474 -0.712213 -0.026457 0.023736 0.007773 0.036384 -0.006617 0.000880 0.004070 0.000950 -0.067079 -0.022937 0.005008 0.017929 2.172486 2.259687 -0.440860 -0.212898 2.014336 0.166161 2.243436 0.000059 36 H 5.130505 10.577577 10.787533 0.362451 0.930882 0.56445459E+01 0.52163734E+02 1.725758 1.476630 -1.693845 2.145638 0.991796 3.334417 9.883801 0.457532 1.448590 -0.669159 -0.002593 0.007848 -0.013512 0.015839 0.003866 0.007671 -0.008599 -0.002926 0.014016 -0.013542 0.001413 0.012128 1.936769 2.080116 -0.652318 -0.647801 1.950300 0.649917 1.779893 -0.000289 37 C 6.429083 5.336415 12.502485 0.626888 22.118942 0.25439417E+03 0.52920957E+04 7.418306 5.732029 -0.115484 2.027147 0.999415 22.063281 61.975540 0.607918 0.484329 -1.012906 -0.040328 0.052611 -0.016001 0.068193 0.071061 -0.038463 -0.011891 0.061032 -0.037730 -0.073502 -0.023817 0.097318 8.815598 8.026234 -4.119810 2.452599 10.139158 -1.855007 8.281401 0.003861 38 C 7.394916 4.300810 13.021304 -0.015448 37.563220 0.43902062E+03 0.10291584E+05 9.800746 6.984119 -0.054714 1.993963 0.999032 27.168715 76.646349 0.627103 0.416648 -1.069744 0.033326 -0.030503 0.023508 0.050928 0.015324 -0.005369 0.015355 -0.007428 0.024747 -0.025773 0.004758 0.021014 12.511033 12.213590 -6.634893 2.200789 12.231418 -3.382554 13.088091 0.000119 39 C 8.185165 3.586408 12.141722 -0.110063 32.198034 0.44362192E+03 0.10590562E+05 9.134558 7.277945 -0.366975 1.860264 0.998716 30.217355 90.525077 0.573013 0.447750 -1.034395 0.002629 -0.008025 0.017827 0.019726 0.061452 0.019519 0.007561 -0.013926 0.016847 -0.065971 0.001008 0.064963 10.398456 11.987649 -5.367302 -1.008059 9.884474 -0.202710 9.323245 0.001421 40 C -0.525683 2.690360 12.604613 -0.014897 37.063176 0.45291901E+03 0.10708607E+05 9.721344 7.115485 -0.078566 1.985921 0.998899 27.346949 77.673102 0.617979 0.419199 -1.067299 -0.026567 0.026259 0.033315 0.050052 0.006696 0.019516 -0.013749 -0.024410 0.006961 -0.030871 0.008157 0.022714 11.860231 12.391652 -5.021217 -3.143706 9.152964 1.377178 14.036078 0.002567 41 C 0.373938 2.004755 11.617598 0.619059 21.407682 0.25793549E+03 0.53991857E+04 7.293475 5.807587 -0.202195 1.996596 0.999157 22.407442 63.708344 0.596729 0.490356 -1.007003 0.025430 -0.036944 -0.048487 0.066050 0.057579 0.044584 0.009846 -0.004828 -0.104189 -0.068002 -0.019310 0.087313 8.339091 8.881747 -3.196877 -2.802499 7.619766 0.919685 8.515761 0.007604 42 C -0.374894 2.497637 13.969634 -0.150208 33.711940 0.45914670E+03 0.11037659E+05 9.287491 7.295173 -0.175898 1.916587 0.998806 30.641621 91.621637 0.586178 0.434661 -1.043813 0.004198 0.007279 -0.016590 0.018597 0.056396 0.009140 -0.008023 -0.016923 -0.189002 -0.066601 -0.021926 0.088528 10.656440 8.669807 -2.414283 -1.449808 6.792235 0.596972 16.507276 0.001975 43 C 8.497468 3.213147 14.864248 0.175187 38.342758 0.39002784E+03 0.89520416E+04 10.215496 6.785122 -0.350567 1.906110 0.999272 26.204878 75.201802 0.602877 0.442640 -1.044800 0.010135 -0.005072 0.030498 0.032536 0.017963 0.009202 -0.017429 -0.006598 -0.004473 -0.029766 0.007191 0.022575 13.777174 10.346252 -3.674214 3.318224 8.221255 -2.897524 22.764015 -0.000070 44 C 7.554406 4.108087 14.386103 -0.165672 35.974832 0.46764001E+03 0.11302870E+05 9.718755 7.367171 -0.323754 1.860741 0.998831 31.220740 93.861226 0.582248 0.435232 -1.042603 -0.005152 0.013044 -0.026739 0.030193 0.048149 -0.025109 0.027036 -0.000922 -0.128296 -0.072500 0.002943 0.069558 11.724187 10.397240 -4.114268 3.261311 9.157762 -3.750019 15.617559 0.001065 45 C -0.119766 2.271687 18.137203 0.173624 38.938416 0.39662067E+03 0.91401250E+04 10.328245 6.847183 -0.368850 1.899681 0.999266 26.307195 75.608115 0.599583 0.443282 -1.044589 -0.008375 0.006627 -0.029915 0.031764 0.018231 0.006921 -0.018583 -0.005687 -0.002434 -0.029345 0.005276 0.024069 13.996780 10.036788 -3.654301 3.452559 8.529669 -3.037230 23.423881 -0.000041 46 C 8.772604 3.030393 19.015237 -0.148976 34.124663 0.46115009E+03 0.11094719E+05 9.349748 7.304174 -0.173522 1.918142 0.998770 30.617078 91.499489 0.586815 0.433842 -1.044605 -0.000085 -0.005984 0.016821 0.017854 0.059586 0.006211 -0.008211 -0.009915 -0.185996 -0.064865 -0.025949 0.090814 10.773559 8.452662 -2.426855 -1.325599 7.013764 0.628242 16.854253 0.001776 47 C 8.883008 2.819949 20.375837 -0.016539 37.348697 0.45366226E+03 0.10738200E+05 9.787460 7.134969 -0.115910 1.973974 0.998727 27.438771 78.158641 0.614928 0.420807 -1.065521 0.025254 -0.029513 -0.034381 0.051874 0.005926 0.019545 -0.011449 -0.017267 0.000922 -0.028149 0.008734 0.019415 11.963212 11.835798 -4.968108 -3.135001 9.511767 1.399605 14.542070 0.002606 48 C 8.006406 3.539889 21.361747 0.614499 21.487794 0.26000468E+03 0.54552107E+04 7.325053 5.836573 -0.196552 1.997448 0.999201 22.495986 64.104952 0.594169 0.491322 -1.006171 -0.030780 0.034290 0.045551 0.064793 0.054545 0.045047 0.005689 0.002911 -0.109596 -0.068812 -0.015479 0.084291 8.385853 8.682550 -3.219234 -2.834728 7.801209 1.083293 8.673800 0.007683 49 C 0.119081 1.877381 20.860834 -0.106766 32.456216 0.44836285E+03 0.10737611E+05 9.196651 7.324796 -0.402801 1.847385 0.998712 30.360946 91.248478 0.569948 0.448738 -1.033307 -0.007488 0.007196 -0.018899 0.021564 0.059093 0.018613 0.008410 0.000920 0.026380 -0.064221 0.002544 0.061677 10.479426 11.556223 -5.426680 -0.804034 10.397755 -0.402817 9.484299 0.001259 50 C 0.895268 1.127536 20.003357 -0.020954 37.370655 0.43429235E+03 0.10152484E+05 9.757179 6.937114 -0.062199 1.992371 0.999001 27.127041 76.404394 0.630535 0.415534 -1.070538 -0.030961 0.030459 -0.025509 0.050369 0.018856 -0.003721 0.014834 -0.001792 0.023394 -0.027703 0.006088 0.021615 12.465487 11.538742 -6.471029 2.171352 12.488980 -3.577983 13.368740 -0.000014 51 C 1.835564 0.085285 20.541187 0.639953 21.959015 0.24891154E+03 0.51477905E+04 7.388962 5.676163 -0.103146 2.037573 0.999314 21.741587 60.811238 0.610147 0.485396 -1.012767 0.044153 -0.047333 0.022445 0.068510 0.066839 -0.040362 -0.014764 0.068045 -0.032200 -0.071121 -0.025798 0.096919 8.798967 7.722434 -4.064215 2.466818 10.406532 -1.885092 8.267935 0.003022 52 C 0.776473 1.332442 18.638337 -0.163491 35.667885 0.46264257E+03 0.11155846E+05 9.687539 7.345324 -0.317709 1.864765 0.998784 31.117989 93.545436 0.580820 0.437328 -1.041000 0.003072 -0.010350 0.025044 0.027272 0.047111 -0.021906 0.029110 0.014637 -0.128833 -0.071907 0.002704 0.069202 11.682161 9.871270 -3.997927 3.057604 9.355781 -3.899923 15.819432 0.000988 53 C 5.518222 5.739582 1.449685 0.626823 22.119211 0.25439694E+03 0.52921525E+04 7.418251 5.731969 -0.115223 2.027225 0.999416 22.063509 61.975598 0.607937 0.484314 -1.012917 0.040312 -0.052594 -0.016034 0.068178 0.071043 0.038443 0.011913 0.061019 -0.037817 -0.073458 -0.023849 0.097308 8.815551 8.026154 -4.119822 -2.452535 10.139205 1.854931 8.281294 0.003857 54 C 4.552389 6.775187 1.968504 -0.015424 37.562719 0.43901167E+03 0.10291337E+05 9.800749 6.984111 -0.054816 1.993937 0.999032 27.168348 76.645540 0.627094 0.416656 -1.069737 -0.033323 0.030489 0.023505 0.050917 0.015358 0.005369 -0.015361 -0.007433 0.024741 -0.025804 0.004773 0.021031 12.511061 12.213580 -6.634948 -2.200746 12.231525 3.382518 13.088078 0.000093 55 C 3.762140 7.489589 1.088922 -0.110051 32.197542 0.44361262E+03 0.10590296E+05 9.134503 7.277888 -0.366989 1.860264 0.998716 30.217118 90.524523 0.573012 0.447753 -1.034393 -0.002619 0.008031 0.017818 0.019719 0.061458 -0.019521 -0.007560 -0.013955 0.016771 -0.065967 0.000989 0.064978 10.398419 11.987571 -5.367312 1.008063 9.884480 0.202691 9.323205 0.001395 56 C 2.805288 8.385637 1.551813 -0.014900 37.062744 0.45291472E+03 0.10708472E+05 9.721255 7.115442 -0.078547 1.985933 0.998898 27.346750 77.672238 0.617983 0.419197 -1.067300 0.026584 -0.026239 0.033317 0.050052 0.006694 -0.019514 0.013747 -0.024431 0.006969 -0.030873 0.008156 0.022716 11.860110 12.391539 -5.021181 3.143653 9.152923 -1.377149 14.035867 0.002551 57 C 1.905667 9.071242 0.564798 0.619077 21.407319 0.25793101E+03 0.53990761E+04 7.293447 5.807579 -0.202245 1.996586 0.999157 22.407234 63.707956 0.596722 0.490363 -1.006998 -0.025408 0.036958 -0.048498 0.066058 0.057585 -0.044588 -0.009834 -0.004837 -0.104187 -0.068015 -0.019300 0.087315 8.339054 8.881727 -3.196866 2.802468 7.619759 -0.919663 8.515675 0.007581 58 C 2.654499 8.578360 2.916834 -0.150194 33.711107 0.45913532E+03 0.11037300E+05 9.287341 7.295094 -0.175860 1.916608 0.998806 30.640909 91.618714 0.586181 0.434663 -1.043814 -0.004174 -0.007263 -0.016595 0.018589 0.056387 -0.009145 0.008021 -0.016954 -0.189021 -0.066608 -0.021917 0.088524 10.656236 8.669653 -2.414226 1.449781 6.792158 -0.596970 16.506896 0.001942 59 C 3.449837 7.862850 3.811448 0.175168 38.342167 0.39002551E+03 0.89519576E+04 10.215340 6.785073 -0.350509 1.906132 0.999272 26.204674 75.200625 0.602884 0.442637 -1.044804 -0.010138 0.005078 0.030497 0.032536 0.017958 -0.009207 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2.206824 0.998111 27.545892 71.414815 0.744545 0.349198 -1.148195 0.015582 -0.050848 0.018862 0.056428 0.033713 0.043676 -0.014890 -0.008971 -0.090509 -0.069080 0.014802 0.054278 8.775901 6.705067 -3.405755 0.267203 13.271693 -0.422086 6.350943 0.031419 134 O 1.281078 5.231415 21.884986 -0.490391 28.751659 0.41765039E+03 0.94147548E+04 7.521213 6.241091 0.693122 2.319071 0.997008 25.435761 64.495642 0.776910 0.349735 -1.147811 -0.003606 0.011468 -0.007129 0.013977 0.029943 -0.034992 0.016694 0.051614 0.156957 -0.073170 0.003368 0.069801 8.684108 8.281880 -2.449805 -3.795544 7.834073 3.359946 9.936372 0.005184 135 O 5.169903 2.370263 0.622936 -0.586137 30.150285 0.51973844E+03 0.12415510E+05 7.621467 7.055243 0.317095 2.150043 0.995682 27.920252 73.672011 0.713931 0.359145 -1.136442 -0.042340 -0.027414 -0.037745 0.062999 0.049737 -0.025601 0.017832 -0.000784 0.062400 -0.070512 0.028713 0.041799 7.788102 6.827319 0.346597 1.966542 6.509045 1.304275 10.027941 0.047971 136 O 5.970961 1.101729 21.085869 -0.506809 29.256771 0.42898280E+03 0.97448084E+04 7.602903 6.343275 0.667694 2.302310 0.997555 25.816487 65.926169 0.766574 0.351737 -1.145039 -0.010653 0.000725 0.021531 0.024033 -0.034324 -0.030262 -0.003848 -0.015881 -0.198821 -0.077069 0.006734 0.070335 8.679951 10.189186 -4.306592 1.930341 9.654062 -1.775090 6.196605 0.007049 137 O 2.428776 4.463627 12.267061 -0.481817 27.746235 0.40773492E+03 0.91528899E+04 7.330046 6.172485 0.636204 2.299322 0.997654 25.447472 64.775764 0.778668 0.350408 -1.145168 0.002025 -0.006083 -0.014429 0.015789 -0.045180 -0.023685 -0.007102 -0.018198 -0.188083 -0.072343 -0.005760 0.078103 8.298571 9.177807 -3.938282 1.832200 9.360617 -1.868808 6.357289 0.005998 138 O 3.205260 3.192656 10.609583 -0.578781 31.375473 0.54200178E+03 0.13092249E+05 7.870242 7.243705 0.193701 2.111981 0.995075 28.004659 74.463686 0.698458 0.363038 -1.132653 0.037451 0.013680 0.038624 0.055511 0.050263 -0.028963 0.015997 0.008966 0.049205 -0.070152 0.022747 0.047404 8.088854 7.030372 0.244617 2.205039 6.632245 1.158847 10.603946 0.046994 139 O 6.988846 0.234479 11.391237 -0.484832 28.420630 0.40847865E+03 0.91611895E+04 7.457362 6.159119 0.646535 2.309872 0.996874 25.209320 63.853448 0.784196 0.348256 -1.148506 0.007932 -0.013176 0.014323 0.021016 0.025607 -0.033322 0.009935 0.057404 0.162572 -0.069477 -0.000910 0.070386 8.616005 8.201759 -2.431984 -3.791071 7.761436 3.303622 9.884819 0.003869 140 O 4.496170 10.251168 13.354435 -0.582346 31.909329 0.47963689E+03 0.11187083E+05 7.854927 6.672593 0.579660 2.234883 0.998317 27.309045 70.321501 0.754386 0.348103 -1.149728 -0.006065 0.047265 -0.020036 0.051693 0.033855 0.048976 -0.011739 -0.007797 -0.111482 -0.074808 0.014246 0.060562 8.634357 6.443359 -3.297451 0.178815 13.229288 -0.392865 6.230423 0.025702 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 20.000413 The total net atomic charge of the unit cell is 0.000001 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= 114321 The rms potential error without charges in kcal/mol is= 6.99122 The rms potential error with partial charges in kcal/mol is= 0.56128 The RRMSE value at monopole order= 0.08028 The rms potential error with partial charges and cloud penetration in kcal/mol is= 0.54673 The RRMSE value at monopole order with cloud penetration is= 0.07820 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.49035 The RRMSE value at dipole order= 0.07014 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.47548 The RRMSE value at dipole order with cloud penetration= 0.06801 ****************************************************** 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.