108 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 10.207000 0.000000 0.000000 }, { 0.000000 11.720300 0.000000 }, { 0.000000 -0.375575 14.950883 }] Mn 0.809925 8.383611 12.990523 0.988382 Mn 4.009922 8.365086 12.155666 0.980035 Mn 5.913425 8.633476 9.435801 0.988052 Mn 9.113422 8.652001 10.270659 0.979978 Mn 9.397075 2.961114 1.960360 0.990463 Mn 6.197078 2.979639 2.795217 0.980483 Mn 4.293575 2.711249 5.515082 0.988637 Mn 1.093578 2.692724 4.680224 0.980520 Mn 0.000000 0.000000 0.000000 1.001110 Mn 5.103500 5.672362 7.475441 1.000287 Mn 0.000000 5.860150 0.000000 1.009418 Mn 5.103500 -0.187787 7.475441 1.009158 H 8.243173 5.880569 11.551052 0.022203 H 3.004941 5.570583 14.699708 0.031156 H 2.461928 7.264696 9.499791 0.024920 H 3.842935 10.623713 14.352848 0.028900 H 9.862003 -0.046472 11.041227 0.027896 H 8.645329 9.345382 1.088424 0.029653 H 3.139673 11.136519 10.875272 0.022114 H 8.108441 11.446505 7.726616 0.031157 H 7.565428 9.752392 12.926533 0.024848 H 8.946436 6.393374 8.073477 0.028842 H 4.758503 5.343260 11.385097 0.027743 H 3.541829 8.047280 6.387017 0.029580 H 1.963827 5.464156 3.399831 0.022285 H 7.202059 5.774142 0.251175 0.031340 H 7.745072 4.080029 5.451092 0.025043 H 6.364065 0.721012 0.598035 0.029026 H 0.344997 11.391197 3.909656 0.028005 H 1.561671 1.999343 13.862459 0.029804 H 7.067327 0.208206 4.075611 0.022134 H 2.098559 -0.101780 7.224267 0.031276 H 2.641572 1.592333 2.024350 0.024912 H 1.260564 4.951351 6.877406 0.028899 H 5.448497 6.001465 3.565786 0.027788 H 6.665171 3.297445 8.563866 0.029671 C 8.866821 6.162077 12.195435 0.532138 C 2.831422 6.294083 14.125594 0.536268 C 1.769894 7.613520 10.030547 0.538015 C 2.927368 10.453595 14.219785 0.529428 C 10.060019 11.181970 11.818673 0.532172 C 9.185279 8.869475 0.484409 0.541780 C 3.763321 10.855010 10.230889 0.532005 C 7.934922 10.723005 8.300730 0.536258 C 6.873394 9.403567 12.395777 0.537954 C 8.030868 6.563492 8.206540 0.529313 C 4.956519 5.835118 10.607651 0.532011 C 4.081779 8.523188 6.991033 0.541670 C 1.340179 5.182648 2.755448 0.532240 C 7.375578 5.050642 0.825289 0.536530 C 8.437106 3.731205 4.920336 0.538254 C 7.279632 0.891130 0.731098 0.529580 C 0.146981 0.162755 3.132210 0.532266 C 1.021721 2.475250 14.466474 0.541900 C 6.443679 0.489715 4.719994 0.532002 C 2.272078 0.621720 6.650153 0.536415 C 3.333606 1.941158 2.555106 0.538080 C 2.176132 4.781233 6.744343 0.529344 C 5.250481 5.509607 4.343232 0.532018 C 6.125221 2.821537 7.959850 0.541692 O 9.382274 7.302112 12.022753 -0.551690 O 0.673662 7.783214 9.480654 -0.510404 O 2.630344 9.577769 13.346055 -0.552836 O 9.910997 9.173654 14.643044 -0.554967 O 2.046504 7.865618 11.239177 -0.554708 O 10.131468 9.928875 11.695777 -0.556616 O 1.619851 6.670375 14.029460 -0.547363 O 2.140408 11.098550 14.906180 -0.500005 O 3.799045 6.778722 13.542211 -0.502271 O 0.016331 0.095792 12.842958 -0.505411 O 9.132203 7.647168 0.526271 -0.511248 O 9.090354 5.385450 13.111476 -0.501342 O 4.278774 9.714975 10.403572 -0.551691 O 5.777162 9.233874 12.945671 -0.510500 O 7.733844 7.439319 9.080269 -0.552858 O 4.807497 7.843433 7.783280 -0.554888 O 7.150003 9.151470 11.187148 -0.554594 O 5.027968 7.088212 10.730548 -0.556672 O 6.723351 10.346712 8.396864 -0.547277 O 7.243908 5.918538 7.520145 -0.499921 O 8.902545 10.238366 8.884114 -0.502366 O 5.119831 5.200995 9.583366 -0.505290 O 4.028703 9.745495 6.949170 -0.511351 O 3.986854 -0.088663 9.314849 -0.501259 O 0.824726 4.042613 2.928130 -0.551983 O 9.533338 3.561511 5.470229 -0.510193 O 7.576656 1.766956 1.604828 -0.553133 O 0.296003 2.171071 0.307839 -0.555219 O 8.160497 3.479107 3.711706 -0.554902 O 0.075532 1.415850 3.255106 -0.556893 O 8.587149 4.674350 0.921423 -0.547535 O 8.066592 0.246175 0.044703 -0.499671 O 6.407955 4.566003 1.408672 -0.502208 O -0.016331 11.248933 2.107925 -0.505161 O 1.074797 3.697557 14.424612 -0.511092 O 1.116646 5.959275 1.839407 -0.501066 O 5.928226 1.629750 4.547311 -0.551824 O 4.429838 2.110851 2.005212 -0.510359 O 2.473156 3.905406 5.870614 -0.553041 O 5.399503 3.501292 7.167603 -0.554994 O 3.056996 2.193255 3.763735 -0.554659 O 5.179032 4.256513 4.220335 -0.556805 O 3.483649 0.998013 6.554019 -0.547291 O 2.963092 5.426187 7.430738 -0.499656 O 1.304455 1.106359 6.066769 -0.502405 O 5.087169 6.143730 5.367517 -0.505113 O 6.178297 1.599230 8.001713 -0.511268 O 6.220146 11.433388 5.636034 -0.501057 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 0.809925 8.383611 12.990523 0.988382 104.692855 0.24783149E+04 0.85507884E+05 19.404967 17.293295 0.159916 1.837925 0.999678 54.614013 160.734539 0.392307 0.452512 -1.097438 0.002871 0.000683 -0.005755 0.006468 0.003311 0.006701 -0.001084 0.016527 0.022131 -0.012893 0.000006 0.012887 21.386101 23.192589 -0.658265 -0.543803 19.824006 -0.356811 21.141708 4.704360 2 Mn 4.009922 8.365086 12.155666 0.980035 138.415716 0.31129726E+04 0.11269705E+06 22.317189 18.746475 0.173505 1.844834 0.999419 54.363542 159.193292 0.399644 0.423346 -1.125851 0.009151 -0.004198 0.009239 0.013665 -0.033456 0.020755 0.004532 0.017341 0.065433 -0.049334 0.011355 0.037979 25.979202 32.018903 1.092763 -7.638090 19.920190 -0.234477 25.998513 4.694644 3 Mn 5.913425 8.633476 9.435801 0.988052 104.693830 0.24783456E+04 0.85510186E+05 19.405997 17.294117 0.159654 1.837827 0.999678 54.617100 160.750790 0.392269 0.452550 -1.097403 0.002845 -0.000717 0.005742 0.006448 -0.003346 -0.006713 -0.001058 0.016418 0.022099 -0.012850 -0.000027 0.012877 21.387336 23.193689 0.658228 0.543833 19.825633 -0.356978 21.142686 4.703949 4 Mn 9.113422 8.652001 10.270659 0.979978 138.422308 0.31131697E+04 0.11270578E+06 22.317639 18.746871 0.173538 1.844831 0.999419 54.365111 159.198129 0.399647 0.423337 -1.125859 0.009141 0.004199 -0.009283 0.013688 0.033504 -0.020768 0.004507 0.017310 0.065467 -0.049376 0.011358 0.038019 25.979696 32.019505 -1.092826 7.638572 19.920443 -0.234676 25.999140 4.694128 5 Mn 9.397075 2.961114 1.960360 0.990463 104.670029 0.24774912E+04 0.85466431E+05 19.396892 17.286245 0.161426 1.838565 0.999673 54.588593 160.611068 0.392556 0.452294 -1.097647 -0.002857 -0.000696 0.005732 0.006442 0.003383 0.006726 -0.001086 0.016468 0.022100 -0.012897 -0.000003 0.012900 21.377029 23.182271 -0.658327 -0.543592 19.815642 -0.356569 21.133173 4.704788 6 Mn 6.197078 2.979639 2.795217 0.980483 138.407509 0.31127326E+04 0.11268409E+06 22.314113 18.744033 0.173850 1.844981 0.999417 54.357432 159.162669 0.399733 0.423268 -1.125924 -0.009168 0.004174 -0.009227 0.013660 -0.033492 0.020869 0.004605 0.017171 0.065558 -0.049430 0.011380 0.038050 25.975418 32.013342 1.091893 -7.637013 19.917512 -0.234002 25.995400 4.694010 7 Mn 4.293575 2.711249 5.515082 0.988637 104.686481 0.24780923E+04 0.85497652E+05 19.403650 17.292107 0.160001 1.837985 0.999677 54.609860 160.716025 0.392337 0.452491 -1.097460 -0.002841 0.000728 -0.005712 0.006421 -0.003402 -0.006739 -0.001044 0.016330 0.022108 -0.012837 -0.000054 0.012891 21.384639 23.190386 0.658150 0.543817 19.823211 -0.356807 21.140321 4.704234 8 Mn 1.093578 2.692724 4.680224 0.980520 138.406504 0.31127156E+04 0.11268310E+06 22.313776 18.743797 0.173847 1.844986 0.999417 54.356611 159.159019 0.399742 0.423260 -1.125932 -0.009102 -0.004205 0.009298 0.013675 0.033546 -0.020879 0.004537 0.017155 0.065460 -0.049445 0.011347 0.038098 25.974963 32.012035 -1.091871 7.637397 19.917271 -0.234428 25.995582 4.693991 9 Mn 0.000000 0.000000 0.000000 1.001110 123.492427 0.28049075E+04 0.99229733E+05 21.075314 18.071485 0.169711 1.847662 0.999416 53.854001 157.425531 0.396536 0.436617 -1.113857 0.000058 -0.000022 -0.000075 0.000097 0.024515 0.043568 -0.032136 -0.016090 -0.053032 -0.071457 0.034592 0.036866 24.035033 20.297329 -1.130297 -1.613653 28.807661 6.714025 23.000107 4.687266 10 Mn 5.103500 5.672362 7.475441 1.000287 123.505551 0.28053096E+04 0.99250232E+05 21.079039 18.074548 0.169209 1.847443 0.999419 53.863342 157.471884 0.396433 0.436702 -1.113772 0.000025 0.000011 0.000048 0.000055 -0.024425 -0.043483 -0.032082 -0.016021 -0.052830 -0.071293 0.034464 0.036829 24.039419 20.300656 1.130682 1.614166 28.812637 6.715213 23.004963 4.686076 11 Mn 0.000000 5.860150 0.000000 1.009418 139.204231 0.31267166E+04 0.11325514E+06 22.369618 18.793550 0.144175 1.839311 0.999582 53.831290 157.385195 0.399187 0.423604 -1.126318 -0.000030 0.000057 -0.000062 0.000090 0.016922 -0.019857 0.059562 0.060535 -0.026992 -0.083181 0.037613 0.045568 25.963039 21.804919 0.862184 -1.079163 31.580466 -9.038288 24.503732 4.685520 12 Mn 5.103500 -0.187787 7.475441 1.009158 139.205615 0.31266753E+04 0.11325468E+06 22.371094 18.794467 0.143977 1.839243 0.999582 53.833335 157.398306 0.399139 0.423651 -1.126272 -0.000014 -0.000020 0.000036 0.000044 -0.016922 0.019791 0.059463 0.060381 -0.026908 -0.083027 0.037577 0.045450 25.965031 21.805991 -0.860728 1.078359 31.583941 -9.038456 24.505162 4.684998 13 H 8.243173 5.880569 11.551052 0.022203 1.343749 0.98047646E+01 0.99720331E+02 1.896772 1.742215 -0.720961 2.498209 0.999698 3.649094 9.884817 0.518754 1.160908 -0.737754 -0.041834 -0.023155 -0.038043 0.061102 0.005285 0.005321 0.004918 0.001423 -0.008877 -0.006821 -0.003843 0.010664 1.964252 2.089915 0.221026 0.689102 1.587756 0.162079 2.215085 0.002499 14 H 3.004941 5.570583 14.699708 0.031156 1.418401 0.10311122E+02 0.10654816E+03 1.984271 1.799362 -1.085601 2.340236 0.996525 3.778124 10.427146 0.503389 1.177504 -0.732730 0.018796 -0.048606 0.037924 0.064451 -0.007495 0.003397 -0.009171 -0.002795 -0.005623 -0.009842 -0.004231 0.014073 2.077448 1.698701 -0.086610 0.072891 2.393816 -0.783767 2.139827 0.002214 15 H 2.461928 7.264696 9.499791 0.024920 1.276808 0.90675694E+01 0.92285250E+02 1.963746 1.768752 -1.190736 2.286446 0.994745 4.046299 11.713139 0.465147 1.293821 -0.703657 0.044656 -0.023148 -0.036550 0.062176 -0.005112 -0.005387 -0.003564 0.004816 0.000664 -0.009511 0.002337 0.007174 2.079056 2.465277 -0.408413 -0.639170 1.689351 0.359424 2.082541 0.001435 16 H 3.842935 10.623713 14.352848 0.028900 1.362267 0.99030174E+01 0.10084633E+03 1.900411 1.739780 -0.914908 2.412213 0.998455 3.665012 9.894167 0.524760 1.146179 -0.741028 0.057637 0.013046 0.014687 0.060892 0.006173 0.004675 0.000727 0.003506 -0.002948 -0.006980 -0.001776 0.008757 1.965878 2.792182 0.181039 0.138278 1.541772 0.158025 1.563680 0.002346 17 H 9.862003 -0.046472 11.041227 0.027896 1.372567 0.10151332E+02 0.10310122E+03 1.852012 1.720292 -0.841209 2.444496 0.999124 3.526689 9.237402 0.551636 1.093233 -0.756502 -0.013303 0.037826 -0.047017 0.061793 -0.003593 0.000642 -0.007656 -0.012834 -0.006072 -0.007359 -0.005013 0.012372 1.892089 1.510750 -0.089277 0.249390 1.772774 -0.443859 2.392741 0.002378 18 H 8.645329 9.345382 1.088424 0.029653 1.473125 0.10975197E+02 0.11436290E+03 1.988476 1.824195 -0.981104 2.385143 0.997745 3.679411 9.958982 0.516978 1.137002 -0.744540 -0.038583 0.025242 0.044978 0.064411 -0.002235 -0.014378 0.000305 0.007991 0.009443 -0.011907 -0.005399 0.017306 2.054186 1.901752 -0.373549 -0.427978 2.207905 0.504979 2.052902 0.002134 19 H 3.139673 11.136519 10.875272 0.022114 1.344215 0.98089005E+01 0.99772248E+02 1.897125 1.742513 -0.721043 2.498085 0.999697 3.649884 9.887230 0.518745 1.160815 -0.737774 -0.041817 0.023147 0.038014 0.061070 -0.005286 -0.005317 0.004914 0.001424 -0.008880 -0.006816 -0.003844 0.010660 1.964630 2.090321 -0.221080 -0.689294 1.588031 0.162108 2.215536 0.002506 20 H 8.108441 11.446505 7.726616 0.031157 1.418649 0.10313374E+02 0.10657804E+03 1.984544 1.799588 -1.086053 2.340027 0.996519 3.778577 10.428976 0.503341 1.177542 -0.732719 0.018780 0.048608 -0.037924 0.064449 0.007491 -0.003390 -0.009175 -0.002794 -0.005632 -0.009848 -0.004223 0.014070 2.077745 1.698926 0.086618 -0.072899 2.394183 -0.783928 2.140126 0.002204 21 H 7.565428 9.752392 12.926533 0.024848 1.277229 0.90711159E+01 0.92330003E+02 1.964118 1.769049 -1.190789 2.286354 0.994741 4.047075 11.715782 0.465129 1.293750 -0.703670 0.044640 0.023145 0.036536 0.062155 0.005108 0.005390 -0.003561 0.004805 0.000661 -0.009507 0.002335 0.007172 2.079473 2.465812 0.408534 0.639361 1.689643 0.359534 2.082962 0.001439 22 H 8.946436 6.393374 8.073477 0.028842 1.362605 0.99059696E+01 0.10088354E+03 1.900675 1.739999 -0.915235 2.412015 0.998452 3.665563 9.895887 0.524748 1.146125 -0.741039 0.057626 -0.013048 -0.014691 0.060884 -0.006173 -0.004679 0.000730 0.003504 -0.002969 -0.006980 -0.001782 0.008762 1.966163 2.792648 -0.181078 -0.138308 1.541969 0.158063 1.563873 0.002329 23 H 4.758503 5.343260 11.385097 0.027743 1.373427 0.10159159E+02 0.10320074E+03 1.852767 1.720939 -0.841833 2.444109 0.999118 3.527978 9.241715 0.551540 1.093212 -0.756505 -0.013302 -0.037814 0.046985 0.061762 0.003593 -0.000644 -0.007648 -0.012829 -0.006084 -0.007354 -0.005012 0.012366 1.892880 1.511291 0.089329 -0.249550 1.773499 -0.444119 2.393850 0.002378 24 H 3.541829 8.047280 6.387017 0.029580 1.473797 0.10981354E+02 0.11444403E+03 1.989126 1.824741 -0.981750 2.384806 0.997736 3.680364 9.962563 0.516882 1.137045 -0.744527 -0.038567 -0.025247 -0.044962 0.064392 0.002232 0.014379 0.000305 0.007984 0.009417 -0.011910 -0.005393 0.017302 2.054882 1.902351 0.373729 0.428176 2.208726 0.505233 2.053569 0.002124 25 H 1.963827 5.464156 3.399831 0.022285 1.343232 0.98001493E+01 0.99661399E+02 1.896290 1.741812 -0.720643 2.498412 0.999700 3.648234 9.881809 0.518813 1.160916 -0.737755 0.041844 0.023185 0.038044 0.061121 0.005301 0.005316 0.004928 0.001402 -0.008918 -0.006829 -0.003851 0.010680 1.963734 2.089349 0.220946 0.688828 1.587386 0.162030 2.214468 0.002490 26 H 7.202059 5.774142 0.251175 0.031340 1.417466 0.10303039E+02 0.10644610E+03 1.983639 1.798843 -1.085094 2.340622 0.996534 3.776712 10.423092 0.503372 1.177749 -0.732676 -0.018814 0.048639 -0.037961 0.064504 -0.007508 0.003404 -0.009184 -0.002790 -0.005635 -0.009857 -0.004237 0.014095 2.076757 1.698182 -0.086582 0.072872 2.392982 -0.783381 2.139108 0.002211 27 H 7.745072 4.080029 5.451092 0.025043 1.276309 0.90633180E+01 0.92231126E+02 1.963253 1.768354 -1.190538 2.286609 0.994751 4.045295 11.709526 0.465193 1.293845 -0.703654 -0.044662 0.023159 0.036570 0.062196 -0.005112 -0.005382 -0.003570 0.004819 0.000691 -0.009513 0.002345 0.007168 2.078504 2.464546 -0.408251 -0.638927 1.688963 0.359290 2.082004 0.001430 28 H 6.364065 0.721012 0.598035 0.029026 1.361522 0.98964169E+01 0.10076258E+03 1.899780 1.739252 -0.914184 2.412641 0.998462 3.663799 9.890165 0.524816 1.146247 -0.741015 -0.057655 -0.013071 -0.014718 0.060923 0.006179 0.004690 0.000728 0.003506 -0.002924 -0.006995 -0.001774 0.008770 1.965203 2.791097 0.180965 0.138226 1.541311 0.157935 1.563202 0.002341 29 H 0.344997 11.391197 3.909656 0.028005 1.371774 0.10144102E+02 0.10300911E+03 1.851303 1.719685 -0.840585 2.444860 0.999129 3.525524 9.233415 0.551732 1.093240 -0.756503 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1.799216 -1.085649 2.340309 0.996527 3.777608 10.426082 0.503342 1.177685 -0.732688 -0.018789 -0.048628 0.037954 0.064484 0.007494 -0.003393 -0.009186 -0.002798 -0.005634 -0.009856 -0.004226 0.014082 2.077250 1.698554 0.086596 -0.072885 2.393586 -0.783652 2.139610 0.002205 33 H 2.641572 1.592333 2.024350 0.024912 1.277025 0.90693862E+01 0.92308077E+02 1.963921 1.768891 -1.190743 2.286408 0.994743 4.046674 11.714381 0.465145 1.293766 -0.703667 -0.044637 -0.023160 -0.036545 0.062165 0.005109 0.005387 -0.003573 0.004817 0.000664 -0.009515 0.002344 0.007171 2.079252 2.465511 0.408466 0.639268 1.689489 0.359485 2.082757 0.001433 34 H 1.260564 4.951351 6.877406 0.028899 1.362224 0.99025934E+01 0.10084037E+03 1.900328 1.739709 -0.914784 2.412262 0.998455 3.664933 9.893696 0.524790 1.146134 -0.741039 -0.057631 0.013061 0.014722 0.060899 -0.006173 -0.004688 0.000731 0.003512 -0.002963 -0.006985 -0.001784 0.008769 1.965791 2.792045 -0.181039 -0.138282 1.541717 0.158015 1.563611 0.002331 35 H 5.448497 6.001465 3.565786 0.027788 1.373007 0.10155310E+02 0.10315148E+03 1.852378 1.720604 -0.841459 2.444309 0.999121 3.527368 9.239551 0.551600 1.093200 -0.756509 0.013291 0.037837 -0.046988 0.061775 0.003593 -0.000639 -0.007656 -0.012847 -0.006085 -0.007363 -0.005014 0.012378 1.892473 1.511007 0.089303 -0.249466 1.773130 -0.443988 2.393283 0.002364 36 H 6.665171 3.297445 8.563866 0.029671 1.473241 0.10976327E+02 0.11437863E+03 1.988653 1.824345 -0.981533 2.384966 0.997741 3.679571 9.959874 0.516928 1.137072 -0.744522 0.038571 0.025251 0.044986 0.064413 0.002233 0.014391 0.000298 0.007988 0.009416 -0.011923 -0.005392 0.017315 2.054377 1.901909 0.373597 0.428022 2.208153 0.505052 2.053070 0.002133 37 C 8.866821 6.162077 12.195435 0.532138 18.822739 0.20088741E+03 0.39362347E+04 6.308554 4.883820 0.546163 2.241734 0.999632 21.688175 58.968753 0.702069 0.445244 -1.035282 0.042587 0.027867 0.034370 0.061413 -0.056084 -0.072050 0.065441 0.097615 -0.063497 -0.096004 -0.043785 0.139789 7.022233 5.396853 0.910575 1.713056 7.959768 -2.468760 7.710078 0.016183 38 C 2.831422 6.294083 14.125594 0.536268 19.820237 0.21081757E+03 0.41931111E+04 6.625279 5.065605 0.237067 2.137206 0.999757 22.115293 61.159937 0.674667 0.456443 -1.025885 -0.022925 0.051581 -0.034417 0.066111 0.003953 0.035871 0.095229 -0.091736 0.157285 -0.089894 -0.047117 0.137010 7.428213 9.464483 0.577532 -1.626065 6.584690 -2.720086 6.235465 0.018832 39 C 1.769894 7.613520 10.030547 0.538015 19.327908 0.21280552E+03 0.42460320E+04 6.543859 5.097597 0.286190 2.156704 0.999713 22.100800 61.378582 0.670388 0.457909 -1.024233 -0.041459 0.020650 0.044801 0.064440 0.044011 -0.033238 -0.047809 -0.173231 -0.156425 -0.089859 -0.048946 0.138805 7.265586 9.439689 -1.012083 0.556615 4.180824 1.197212 8.176246 0.018702 40 C 2.927368 10.453595 14.219785 0.529428 19.727952 0.20329217E+03 0.39952487E+04 6.516953 4.912334 0.498348 2.223859 0.999686 21.793533 59.344915 0.700159 0.445129 -1.035342 -0.060060 -0.027149 -0.012236 0.067038 0.009467 0.017740 -0.107435 -0.086242 0.082813 -0.090181 -0.045893 0.136074 7.407296 7.941630 -0.766232 -0.956267 7.123852 3.616213 7.156406 0.018525 41 C 10.060019 11.181970 11.818673 0.532172 18.751360 0.20151211E+03 0.39601946E+04 6.337939 4.931644 0.409114 2.196416 0.999891 21.870658 59.980134 0.688616 0.452599 -1.028797 0.010871 -0.041179 0.044873 0.061867 0.006075 -0.038328 -0.024957 0.179468 -0.190043 -0.088890 -0.040788 0.129678 7.015147 3.996302 0.215087 0.993645 8.531507 1.699920 8.517631 0.020149 42 C 9.185279 8.869475 0.484409 0.541780 19.362120 0.20595747E+03 0.40778887E+04 6.537378 5.016452 0.288361 2.156526 0.999842 22.050840 61.100495 0.675151 0.458192 -1.023583 0.047282 -0.022549 -0.038800 0.065188 -0.005800 0.086435 0.000309 0.147385 0.094757 -0.089906 -0.042347 0.132253 7.341005 5.143646 0.322436 -1.641909 11.132806 -0.291694 5.746564 0.020080 43 C 3.763321 10.855010 10.230889 0.532005 18.825787 0.20092361E+03 0.39371298E+04 6.309100 4.884156 0.546174 2.241666 0.999631 21.691160 58.978667 0.702066 0.445225 -1.035291 0.042576 -0.027899 -0.034395 0.061434 0.056062 0.072017 0.065462 0.097647 -0.063484 -0.096032 -0.043732 0.139764 7.022882 5.397350 -0.910669 -1.713287 7.960468 -2.469014 7.710828 0.016192 44 C 7.934922 10.723005 8.300730 0.536258 19.821406 0.21083059E+03 0.41934596E+04 6.625629 5.065815 0.236758 2.137089 0.999757 22.116389 61.164809 0.674638 0.456453 -1.025873 -0.022890 -0.051592 0.034403 0.066100 -0.003976 -0.035852 0.095224 -0.091735 0.157212 -0.089859 -0.047136 0.136996 7.428636 9.464958 -0.577605 1.626143 6.585164 -2.720331 6.235785 0.018810 45 C 6.873394 9.403567 12.395777 0.537954 19.329644 0.21282504E+03 0.42465144E+04 6.544074 5.097689 0.286397 2.156726 0.999713 22.102572 61.383969 0.670411 0.457884 -1.024248 -0.041494 -0.020636 -0.044805 0.064460 -0.043990 0.033287 -0.047797 -0.173221 -0.156464 -0.089907 -0.048890 0.138797 7.265859 9.440054 1.012185 -0.556468 4.180947 1.197312 8.176575 0.018714 46 C 8.030868 6.563492 8.206540 0.529313 19.729978 0.20331582E+03 0.39958241E+04 6.517245 4.912509 0.498379 2.223823 0.999686 21.795381 59.350500 0.700171 0.445109 -1.035355 -0.060086 0.027185 0.012267 0.067080 -0.009485 -0.017766 -0.107433 -0.086182 0.082628 -0.090215 -0.045827 0.136042 7.407644 7.942151 0.766254 0.956283 7.124196 3.616355 7.156583 0.018505 47 C 4.956519 5.835118 10.607651 0.532011 18.754403 0.20154585E+03 0.39610425E+04 6.338507 4.931945 0.409155 2.196359 0.999891 21.873905 59.991374 0.688615 0.452578 -1.028804 0.010847 0.041225 -0.044880 0.061898 -0.006056 0.038314 -0.025001 0.179447 -0.189957 -0.088916 -0.040733 0.129649 7.015842 3.996568 -0.215067 -0.993822 8.532348 1.699921 8.518610 0.020155 48 C 4.081779 8.523188 6.991033 0.541670 19.364504 0.20598232E+03 0.40785391E+04 6.537968 5.016764 0.288173 2.156420 0.999842 22.053324 61.110291 0.675123 0.458193 -1.023573 0.047297 0.022536 0.038783 0.065185 0.005810 -0.086435 0.000323 0.147322 0.094658 -0.089861 -0.042369 0.132230 7.341760 5.144111 -0.322358 1.642146 11.134080 -0.291567 5.747089 0.020075 49 C 1.340179 5.182648 2.755448 0.532240 18.820859 0.20086714E+03 0.39357294E+04 6.308186 4.883629 0.546229 2.241799 0.999632 21.686416 58.962720 0.702073 0.445254 -1.035279 -0.042565 -0.027935 -0.034318 0.061400 -0.056077 -0.072101 0.065438 0.097521 -0.063561 -0.095986 -0.043820 0.139806 7.021788 5.396445 0.910429 1.712829 7.959315 -2.468687 7.709603 0.016159 50 C 7.375578 5.050642 0.825289 0.536530 19.815872 0.21076948E+03 0.41919298E+04 6.624647 5.065276 0.236817 2.137223 0.999756 22.111320 61.147990 0.674637 0.456488 -1.025856 0.022935 -0.051555 0.034364 0.066067 0.003978 0.035851 0.095304 -0.091565 0.157261 -0.089841 -0.047207 0.137048 7.427419 9.463533 0.577518 -1.625909 6.583925 -2.719638 6.234800 0.018795 51 C 8.437106 3.731205 4.920336 0.538254 19.324586 0.21276664E+03 0.42450725E+04 6.543387 5.097363 0.285896 2.156688 0.999711 22.097651 61.368986 0.670356 0.457951 -1.024207 0.041418 -0.020638 -0.044824 0.064425 0.044043 -0.033166 -0.047834 -0.173313 -0.156362 -0.089809 -0.049039 0.138848 7.264980 9.438715 -1.011914 0.556677 4.180559 1.197076 8.175665 0.018664 52 C 7.279632 0.891130 0.731098 0.529580 19.724478 0.20325435E+03 0.39943001E+04 6.516246 4.911930 0.498751 2.224067 0.999686 21.790393 59.333891 0.700180 0.445139 -1.035341 0.060011 0.027186 0.012294 0.067020 0.009467 0.017765 -0.107420 -0.086357 0.083048 -0.090173 -0.045935 0.136108 7.406438 7.940520 -0.766191 -0.956202 7.123107 3.615765 7.155687 0.018482 53 C 0.146981 0.162755 3.132210 0.532266 18.749301 0.20149062E+03 0.39596483E+04 6.337514 4.931432 0.409250 2.196508 0.999891 21.868514 59.972409 0.688623 0.452608 -1.028797 -0.010829 0.041232 -0.044818 0.061855 0.006091 -0.038377 -0.024933 0.179419 -0.190179 -0.088884 -0.040811 0.129695 7.014636 3.996091 0.215118 0.993486 8.530871 1.700004 8.516944 0.020113 54 C 1.021721 2.475250 14.466474 0.541900 19.359765 0.20593414E+03 0.40773079E+04 6.537002 5.016297 0.288258 2.156546 0.999842 22.048543 61.093064 0.675137 0.458215 -1.023571 -0.047328 0.022460 0.038733 0.065151 -0.005744 0.086452 0.000212 0.147353 0.094678 -0.089860 -0.042398 0.132258 7.340540 5.143259 0.322531 -1.641601 11.132271 -0.291814 5.746090 0.020069 55 C 6.443679 0.489715 4.719994 0.532002 18.825571 0.20092208E+03 0.39370771E+04 6.308975 4.884090 0.546396 2.241740 0.999630 21.690891 58.977018 0.702084 0.445216 -1.035300 -0.042593 0.027926 0.034371 0.061444 0.056035 0.072032 0.065488 0.097610 -0.063503 -0.096053 -0.043710 0.139763 7.022741 5.397196 -0.910608 -1.713209 7.960315 -2.469019 7.710710 0.016168 56 C 2.272078 0.621720 6.650153 0.536415 19.818670 0.21080041E+03 0.41927051E+04 6.625178 5.065573 0.236677 2.137123 0.999757 22.113706 61.156059 0.674631 0.456475 -1.025862 0.022864 0.051603 -0.034357 0.066076 -0.003989 -0.035844 0.095259 -0.091649 0.157194 -0.089833 -0.047179 0.137012 7.428074 9.464314 -0.577574 1.626013 6.584613 -2.720014 6.235296 0.018807 57 C 3.333606 1.941158 2.555106 0.538080 19.327816 0.21280349E+03 0.42459784E+04 6.543806 5.097553 0.286392 2.156772 0.999713 22.100693 61.378044 0.670395 0.457906 -1.024236 0.041509 0.020588 0.044803 0.064453 -0.044007 0.033253 -0.047806 -0.173292 -0.156402 -0.089891 -0.048935 0.138826 7.265517 9.439476 1.012103 -0.556424 4.180791 1.197260 8.176284 0.018686 58 C 2.176132 4.781233 6.744343 0.529344 19.728603 0.20330151E+03 0.39954475E+04 6.516872 4.912293 0.498768 2.223976 0.999685 21.794030 59.344893 0.700200 0.445102 -1.035366 0.060069 -0.027229 -0.012257 0.067082 -0.009506 -0.017805 -0.107418 -0.086239 0.082728 -0.090236 -0.045815 0.136050 7.407197 7.941518 0.766217 0.956227 7.123840 3.616159 7.156232 0.018497 59 C 5.250481 5.509607 4.343232 0.532018 18.753639 0.20153834E+03 0.39608289E+04 6.338227 4.931784 0.409514 2.196491 0.999891 21.872920 59.986747 0.688646 0.452566 -1.028819 -0.010863 -0.041255 0.044860 0.061906 -0.006056 0.038342 -0.025018 0.179404 -0.190022 -0.088939 -0.040710 0.129649 7.015520 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2.881161 12.695414 -1.199724 9.940860 0.085833 101 O 3.056996 2.193255 3.763735 -0.554659 38.838496 0.61089202E+03 0.15182967E+05 9.137909 7.702546 -0.079096 2.026077 0.995336 28.014985 75.213184 0.676672 0.364196 -1.133348 0.028456 -0.011796 -0.056553 0.064398 -0.035183 -0.024528 0.001423 -0.096988 0.119185 -0.084033 0.033028 0.051005 10.043126 9.624104 -0.479018 -1.305137 5.974410 1.953391 14.530864 0.078535 102 O 5.179032 4.256513 4.220335 -0.556805 41.166579 0.64210651E+03 0.16180513E+05 9.548008 7.946080 -0.234394 1.979414 0.993574 28.244345 76.689126 0.659160 0.368748 -1.128320 -0.000199 0.061627 0.016243 0.063732 -0.002484 0.024767 0.015302 -0.032286 -0.206646 -0.077288 0.024762 0.052527 10.589687 7.645412 -0.281376 -1.418475 15.726931 2.222298 8.396717 0.082969 103 O 3.483649 0.998013 6.554019 -0.547291 38.527434 0.60148313E+03 0.14884697E+05 9.088328 7.629656 -0.189290 1.998639 0.993230 27.786990 74.333615 0.681980 0.362926 -1.134836 -0.063605 -0.013263 0.000752 0.064978 0.020771 -0.015644 0.052583 0.060370 -0.026861 -0.076632 0.035464 0.041167 10.005808 14.160726 1.167349 0.747729 8.828630 -2.322386 7.028069 0.085830 104 O 2.963092 5.426187 7.430738 -0.499656 34.248270 0.47146594E+03 0.10947021E+05 8.321159 6.685607 0.476761 2.223830 0.997325 26.281876 67.476830 0.741990 0.355519 -1.143930 -0.021968 -0.041505 -0.029608 0.055515 0.056497 0.051219 -0.035877 -0.053062 0.037531 -0.102591 0.045824 0.056767 9.453755 10.231428 3.462128 3.159218 9.242708 4.111750 8.887130 0.046888 105 O 1.304455 1.106359 6.066769 -0.502405 31.830721 0.43628868E+03 0.99298281E+04 7.868303 6.370054 0.566386 2.252340 0.998465 26.027532 66.030890 0.771604 0.348774 -1.150107 0.051301 -0.007273 0.020251 0.055631 -0.069386 0.046128 0.036925 -0.012983 0.089032 -0.109522 0.051295 0.058227 8.862441 10.687998 -2.737401 3.863316 7.271062 -3.011541 8.628263 0.050535 106 O 5.087169 6.143730 5.367517 -0.505113 33.597039 0.45844622E+03 0.10579223E+05 8.210738 6.584405 0.411308 2.199241 0.997370 26.333796 67.584678 0.748453 0.354630 -1.143697 0.008467 -0.040279 -0.036625 0.055095 -0.021491 0.012340 0.061925 0.111055 0.056960 -0.101988 0.049833 0.052155 9.309243 5.392537 -0.882331 -1.187377 9.209967 4.966615 13.325225 0.048123 107 O 6.178297 1.599230 8.001713 -0.511268 35.018992 0.46890723E+03 0.10877576E+05 8.456440 6.654274 0.474088 2.219702 0.997625 26.405703 67.860615 0.745616 0.354116 -1.144560 -0.016331 0.053414 -0.008681 0.056525 -0.003976 -0.084381 -0.001488 -0.058918 -0.105940 -0.108843 0.046927 0.061916 9.751113 5.687958 0.011495 0.308163 17.955988 -1.027982 5.609391 0.048794 108 O 6.220146 11.433388 5.636034 -0.501057 31.469861 0.42694266E+03 0.96688697E+04 7.803031 6.302994 0.421573 2.200365 0.998085 26.113796 66.179312 0.775076 0.348944 -1.149465 -0.006933 0.042249 -0.035173 0.055409 0.072663 0.039267 -0.043097 0.024293 0.110483 -0.114519 0.054449 0.060071 8.829163 5.625876 0.968230 -1.888684 9.110818 -5.036579 11.750796 0.045178 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 60.000406 The total net atomic charge of the unit cell is -0.000005 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= 41144 The rms potential error without charges in kcal/mol is= 2.76450 The rms potential error with partial charges in kcal/mol is= 0.71312 The RRMSE value at monopole order= 0.25796 The rms potential error with partial charges and cloud penetration in kcal/mol is= 0.70202 The RRMSE value at monopole order with cloud penetration is= 0.25394 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.68098 The RRMSE value at dipole order= 0.24633 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.66336 The RRMSE value at dipole order with cloud penetration= 0.23996 ****************************************************** 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.