160 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 13.866900 0.000000 0.000000 }, { -0.253763 14.891038 0.000000 }, { -6.806590 -7.445523 11.137965 }] Mn 3.466723 -0.000000 0.827774 0.957475 Mn 3.339824 7.445515 10.310191 0.957490 Mn 0.000000 0.000000 0.000000 1.202196 Mn 6.933450 0.000000 0.000000 1.202243 H 2.159499 -2.547858 4.475234 0.122920 H -0.985298 -0.363342 3.116403 0.107203 H -2.355125 -1.271696 4.789325 0.115966 H -3.490852 -2.653585 6.840938 0.116214 H -3.984999 -4.008671 8.674247 0.112364 H -0.186549 -5.409917 8.732165 0.118201 H 1.160484 9.041836 6.656048 0.103724 H 1.831732 9.850420 5.453148 0.097061 H -0.186668 9.732781 4.263613 0.136648 H 0.378984 8.274948 4.602207 0.144919 H -0.826724 8.883991 5.459830 0.131336 H 2.737546 -3.268585 6.996870 0.094458 H 2.060345 -4.053343 8.215363 0.111563 H 0.718472 -2.126443 8.609647 0.136046 H 2.281422 -1.891165 8.861365 0.146519 H 1.598409 -1.358065 7.515899 0.131892 H 4.773934 2.547855 4.475234 0.122069 H 7.918736 0.363340 3.116403 0.108171 H 9.288556 1.271693 4.789325 0.115493 H -3.442624 2.653581 6.840938 0.117440 H -2.948485 4.008664 8.674247 0.114311 H 7.119966 5.409911 8.732165 0.117620 H 5.519177 5.849197 6.656048 0.104761 H 4.847934 5.040614 5.453148 0.097425 H 6.866339 5.158254 4.263613 0.135540 H 6.300685 6.616087 4.602207 0.144501 H 7.506389 6.007043 5.459830 0.130735 H 4.195877 3.268580 6.996870 0.095317 H 4.873073 4.053338 8.215363 0.112075 H 6.214945 2.126437 8.609647 0.136536 H 4.651994 1.891159 8.861365 0.146923 H 5.335012 1.358060 7.515899 0.130949 H 4.647048 9.993373 6.662731 0.122920 H 7.791845 7.808857 8.021562 0.107203 H 9.161672 8.717211 6.348640 0.115966 H 10.297399 10.099100 4.297027 0.116214 H 10.791546 11.454186 2.463718 0.112364 H 6.993096 12.855432 2.405800 0.118201 H 5.646063 -1.596321 4.481917 0.103724 H 4.974815 -2.404905 5.684817 0.097060 H 6.993215 -2.287266 6.874352 0.136648 H 6.427563 -0.829433 6.535758 0.144919 H 7.633271 -1.438476 5.678135 0.131336 H 4.069001 10.714100 4.141095 0.094458 H 4.746202 11.498858 2.922602 0.111563 H 6.088075 9.571958 2.528318 0.136046 H 4.525125 9.336680 2.276600 0.146520 H 5.208138 8.803580 3.622066 0.131893 H 2.032613 4.897660 6.662731 0.122069 H -1.112189 7.082175 8.021562 0.108171 H -2.482009 6.173822 6.348640 0.115493 H 10.249171 4.791934 4.297027 0.117440 H 9.755032 3.436851 2.463718 0.114311 H -0.313419 2.035604 2.405800 0.117620 H 1.287370 1.596318 4.481917 0.104761 H 1.958613 2.404901 5.684817 0.097426 H -0.059792 2.287261 6.874352 0.135540 H 0.505862 0.829428 6.535758 0.144501 H -0.699842 1.438472 5.678135 0.130735 H 2.610670 4.176935 4.141095 0.095317 H 1.933474 3.392177 2.922602 0.112075 H 0.591602 5.319078 2.528318 0.136537 H 2.154553 5.554356 2.276600 0.146923 H 1.471535 6.087455 3.622066 0.130949 C 1.596292 -0.826454 2.561286 0.589091 C 0.704229 -1.371466 3.634986 -0.043410 C 1.245516 -2.294711 4.537607 -0.155568 C 0.437890 -2.830788 5.516857 0.037680 C -0.627892 -0.993234 3.731887 -0.106789 C -1.443839 -1.529311 4.723388 -0.129218 C -0.908276 -2.442132 5.611530 0.028717 C -1.522298 -3.191152 6.726440 0.022536 C -2.817341 -3.198598 7.229430 -0.135181 C -3.108483 -4.016116 8.309145 -0.100987 C -2.492378 -5.749433 10.001224 0.611955 C -2.154275 -4.839591 8.863147 -0.039156 C -0.849323 -4.844058 8.354588 -0.163105 C -0.540382 -4.013137 7.294253 0.039469 C 0.791205 -3.871672 6.578528 0.072036 C 0.981531 9.697042 5.934308 -0.172768 C 0.003075 9.095444 4.983126 -0.439256 C 1.900298 -3.368355 7.518126 -0.172104 C 1.599545 -2.075814 8.181949 -0.433892 C 5.337148 0.826452 2.561286 0.586862 C 6.229207 1.371463 3.634986 -0.039452 C 5.687916 2.294707 4.537607 -0.155688 C 6.495539 2.830784 5.516857 0.038511 C 7.561328 0.993231 3.731887 -0.111319 C 8.377271 1.529308 4.723388 -0.125633 C 7.841705 2.442128 5.611530 0.026397 C 8.455722 3.191147 6.726440 0.021416 C -4.116137 3.198592 7.229430 -0.135383 C -3.824999 4.016110 8.309145 -0.104633 C -4.441110 5.749426 10.001224 0.611240 C -4.779209 4.839584 8.863147 -0.037511 C 7.782740 4.844052 8.354588 -0.163875 C 7.473804 4.013132 7.294253 0.042618 C 6.142220 3.871668 6.578528 0.069842 C 5.698133 5.193992 5.934308 -0.172869 C 6.676593 5.795590 4.983126 -0.437573 C 5.033123 3.368350 7.518126 -0.173743 C 5.333873 2.075808 8.181949 -0.433617 C 5.210255 8.271969 8.576679 0.589091 C 6.102318 8.816981 7.502979 -0.043410 C 5.561031 9.740226 6.600358 -0.155568 C 6.368657 10.276303 5.621108 0.037680 C 7.434439 8.438749 7.406078 -0.106789 C 8.250386 8.974826 6.414577 -0.129219 C 7.714823 9.887647 5.526435 0.028717 C 8.328845 10.636667 4.411525 0.022536 C 9.623888 10.644113 3.908535 -0.135181 C 9.915030 11.461631 2.828820 -0.100987 C 9.298925 13.194948 1.136741 0.611955 C 8.960822 12.285106 2.274818 -0.039156 C 7.655870 12.289573 2.783377 -0.163105 C 7.346929 11.458652 3.843712 0.039469 C 6.015342 11.317187 4.559437 0.072036 C 5.825016 -2.251527 5.203657 -0.172768 C 6.803472 -1.649929 6.154839 -0.439255 C 4.906249 10.813870 3.619839 -0.172105 C 5.207002 9.521329 2.956016 -0.433892 C 1.469399 6.619063 8.576679 0.586863 C 0.577340 6.074052 7.502979 -0.039452 C 1.118631 5.150808 6.600358 -0.155688 C 0.311008 4.614731 5.621108 0.038511 C -0.754781 6.452284 7.406078 -0.111319 C -1.570724 5.916207 6.414577 -0.125633 C -1.035158 5.003387 5.526435 0.026397 C -1.649175 4.254368 4.411525 0.021416 C 10.922684 4.246923 3.908535 -0.135382 C 10.631546 3.429405 2.828820 -0.104633 C 11.247657 1.696089 1.136741 0.611240 C 11.585756 2.605931 2.274818 -0.037511 C -0.976193 2.601463 2.783377 -0.163875 C -0.667257 3.432383 3.843712 0.042618 C 0.664327 3.573847 4.559437 0.069842 C 1.108414 2.251523 5.203657 -0.172868 C 0.129954 1.649925 6.154839 -0.437573 C 1.773424 4.077165 3.619839 -0.173743 C 1.472674 5.369707 2.956016 -0.433617 O 2.729750 -1.305200 2.411592 -0.505535 O 1.177963 0.123595 1.812815 -0.632953 O -1.705351 -6.698142 10.295044 -0.642575 O -3.556194 -5.597992 10.644999 -0.536021 O 4.203691 1.305199 2.411592 -0.505917 O 5.755480 -0.123596 1.812815 -0.631116 O -5.228139 6.698134 10.295044 -0.642214 O -3.377297 5.597984 10.644999 -0.535910 O 4.076797 8.750715 8.726373 -0.505536 O 5.628584 7.321920 9.325150 -0.632955 O 8.511898 14.143657 0.842921 -0.642576 O 10.362741 13.043507 0.492966 -0.536023 O 2.602856 6.140316 8.726373 -0.505918 O 1.051067 7.569111 9.325150 -0.631117 O 12.034686 0.747381 0.842921 -0.642216 O 10.183844 1.847531 0.492966 -0.535911 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 3.466723 -0.000000 0.827774 0.957475 144.370665 0.31318102E+04 0.11380994E+06 23.505436 19.020417 0.262089 1.856902 0.999909 55.600056 164.345539 0.389086 0.433187 -1.116846 -0.000232 0.000007 0.003231 0.003239 -0.039946 0.000410 0.000329 -0.012774 0.022295 -0.044175 0.007437 0.036738 30.446418 32.851286 10.546836 -0.003801 20.111797 -0.000356 38.376172 4.724100 2 Mn 3.339824 7.445515 10.310191 0.957490 144.370238 0.31317990E+04 0.11380938E+06 23.505354 19.020355 0.262099 1.856906 0.999909 55.599848 164.344577 0.389088 0.433186 -1.116848 0.000232 -0.000007 -0.003231 0.003239 -0.039945 0.000410 0.000329 -0.012775 0.022299 -0.044174 0.007438 0.036736 30.446309 32.851157 10.546799 -0.003800 20.111732 -0.000356 38.376038 4.724096 3 Mn 0.000000 0.000000 0.000000 1.202196 148.799211 0.28457105E+04 0.99966452E+05 22.051339 17.003043 0.227531 1.914193 0.999958 47.877383 134.691828 0.457666 0.380973 -1.164820 -0.000000 -0.000000 0.000000 0.000001 0.158932 -0.036257 -0.057090 -0.284690 -0.398101 -0.155020 -0.135279 0.290298 27.221573 33.672489 -7.567984 0.756509 14.770025 1.403816 33.222206 4.765695 4 Mn 6.933450 0.000000 0.000000 1.202243 148.811676 0.28459761E+04 0.99979122E+05 22.053814 17.004857 0.221819 1.912716 0.999949 47.876037 134.694722 0.457596 0.381018 -1.164774 0.000000 0.000000 -0.000000 0.000000 0.158995 0.036140 0.056877 -0.284725 -0.397974 -0.154997 -0.135264 0.290261 27.224147 33.684652 -7.571110 -0.745193 14.772631 -1.409312 33.215157 4.765702 5 H 2.159499 -2.547858 4.475234 0.122920 1.036135 0.75725006E+01 0.73783180E+02 1.718406 1.627511 -1.256155 2.284005 0.994625 3.662917 10.424849 0.479235 1.311715 -0.700213 0.033059 -0.008752 -0.001958 0.034254 -0.003671 0.000939 -0.003457 0.008430 -0.013476 -0.007061 -0.001141 0.008201 1.761217 2.305492 -0.206921 -0.122796 1.505959 -0.129394 1.472200 0.000034 6 H -0.985298 -0.363342 3.116403 0.107203 1.086962 0.77871098E+01 0.77030640E+02 1.825758 1.687454 -1.320435 2.239108 0.994018 3.938502 11.598585 0.451544 1.371257 -0.686871 -0.019156 0.026497 -0.021201 0.038968 -0.006673 0.001472 -0.008707 0.016930 -0.020744 -0.015169 0.000006 0.015163 1.919068 1.671967 -0.226046 0.218288 2.090976 -0.564475 1.994261 -0.000405 7 H -2.355125 -1.271696 4.789325 0.115966 1.030772 0.74323284E+01 0.71396584E+02 1.666222 1.579919 -0.801931 2.497003 0.999359 3.363728 9.214414 0.506264 1.259436 -0.714139 -0.035695 0.010144 0.001788 0.037152 -0.007868 -0.004277 -0.013535 0.016670 -0.002846 -0.021000 0.008828 0.012171 1.705652 2.242511 -0.191152 -0.014293 1.508948 -0.067357 1.365496 -0.000039 8 H -3.490852 -2.653585 6.840938 0.116214 1.128931 0.82088675E+01 0.80774451E+02 1.767590 1.658573 -0.810752 2.492884 0.999194 3.426001 9.473397 0.495334 1.256658 -0.715112 -0.028212 0.021224 -0.014255 0.038074 -0.006983 -0.005242 -0.013031 0.012270 -0.011493 -0.019755 0.008466 0.011289 1.813275 2.074397 -0.388341 0.296857 1.752607 -0.298802 1.612823 0.000013 9 H -3.984999 -4.008671 8.674247 0.112364 1.316385 0.10027030E+02 0.10299250E+03 1.905797 1.793354 -1.093590 2.355235 0.996682 3.540058 9.772144 0.495772 1.202793 -0.728132 -0.039019 0.005002 0.015673 0.042345 -0.011069 -0.005365 -0.005803 0.019036 -0.026638 -0.017135 -0.002134 0.019268 1.947661 2.489659 0.031494 -0.354774 1.556100 -0.115448 1.797224 0.000015 10 H -0.186549 -5.409917 8.732165 0.118201 1.127038 0.83449746E+01 0.83698800E+02 1.845023 1.728771 -1.398626 2.208105 0.992916 3.900306 11.435615 0.454706 1.343016 -0.692851 0.027579 -0.018417 0.010210 0.034699 -0.002189 0.001389 -0.002479 0.017967 -0.001095 -0.009641 -0.000074 0.009715 1.914577 1.952186 -0.368669 0.168757 2.019671 -0.384053 1.771874 -0.000254 11 H 1.160484 9.041836 6.656048 0.103724 1.042878 0.80850510E+01 0.80098263E+02 1.738855 1.690870 -0.988808 2.401972 0.995146 3.729105 10.710812 0.466227 1.326077 -0.698130 -0.002428 -0.023324 0.021273 0.031661 -0.002846 0.002740 -0.002920 -0.007602 0.020742 -0.008407 -0.000425 0.008832 1.769004 1.491557 -0.090609 0.116323 2.010819 -0.426689 1.804636 -0.000255 12 H 1.831732 9.850420 5.453148 0.097061 1.065429 0.81860373E+01 0.80525507E+02 1.699774 1.650621 -0.742031 2.504943 0.998935 3.559855 9.854732 0.498877 1.248109 -0.716051 0.016431 0.002158 -0.022111 0.027632 0.000621 -0.004669 0.004819 0.001374 0.006663 -0.006808 -0.000444 0.007252 1.721850 2.151621 0.152153 -0.331037 1.502416 -0.059931 1.511512 0.000010 13 H -0.186668 9.732781 4.263613 0.136648 1.102235 0.84976079E+01 0.83201268E+02 1.652152 1.615506 -0.945505 2.417537 0.999166 3.284292 8.665100 0.543152 1.151733 -0.740886 0.002909 0.015458 -0.009147 0.018195 0.000858 0.003693 -0.004720 0.005443 0.009105 -0.007297 0.000327 0.006970 1.652012 1.387391 -0.122636 0.144800 1.844107 -0.396090 1.724538 0.000008 14 H 0.378984 8.274948 4.602207 0.144919 0.979543 0.69581575E+01 0.65235150E+02 1.564647 1.487257 -0.807107 2.496337 0.999414 3.207459 8.460480 0.548037 1.192090 -0.729722 0.012600 -0.012489 -0.001847 0.017837 -0.001934 0.002546 0.002520 0.002691 -0.007145 -0.005320 0.001469 0.003851 1.599242 1.344507 -0.274565 -0.115381 2.107029 0.333160 1.346188 -0.000005 15 H -0.826724 8.883991 5.459830 0.131336 1.101430 0.88757817E+01 0.89409624E+02 1.753761 1.732225 -1.159905 2.314038 0.997317 3.674877 10.414232 0.479617 1.267750 -0.710745 -0.009053 -0.000705 0.014871 0.017424 0.004276 -0.000665 -0.000461 0.015108 0.007315 -0.009906 0.002332 0.007574 1.746076 2.061995 0.198741 -0.318830 1.623228 -0.092469 1.553004 -0.000012 16 H 2.737546 -3.268585 6.996870 0.094458 1.085159 0.83200813E+01 0.82392638E+02 1.734651 1.673735 -0.845517 2.455469 0.997452 3.661164 10.256478 0.489855 1.262634 -0.712115 0.019842 0.012919 -0.010884 0.026059 0.004642 -0.001425 0.004044 0.004108 0.000799 -0.007476 0.002225 0.005251 1.764837 2.220909 0.054899 -0.371528 1.462835 -0.031669 1.610767 0.000011 17 H 2.060345 -4.053343 8.215363 0.111563 1.041033 0.79334306E+01 0.77649297E+02 1.696339 1.644536 -0.708331 2.533401 0.998917 3.494332 9.738003 0.489522 1.278371 -0.709778 0.000764 -0.016112 0.029986 0.034049 0.002569 0.003331 -0.004307 -0.012985 0.016192 -0.010768 0.001740 0.009029 1.723935 1.508393 -0.117455 0.149257 1.870106 -0.399166 1.793306 -0.000181 18 H 0.718472 -2.126443 8.609647 0.136046 1.191197 0.95439650E+01 0.96057291E+02 1.729517 1.704317 -1.055964 2.365147 0.998473 3.380266 8.998641 0.533214 1.141309 -0.743666 -0.014687 -0.009192 0.004880 0.018000 -0.003073 -0.005421 -0.000432 0.000628 -0.005805 -0.006671 0.000412 0.006259 1.709338 2.069551 0.091129 -0.318072 1.466582 0.013590 1.591882 -0.000003 19 H 2.281422 -1.891165 8.861365 0.146519 0.988528 0.69952810E+01 0.64386930E+02 1.461786 1.405521 -0.764278 2.514622 0.999876 2.948229 7.224297 0.628366 1.059012 -0.766623 0.014547 -0.007228 0.008665 0.018410 -0.004572 0.002632 -0.000352 0.002790 -0.005816 -0.004586 -0.001823 0.006409 1.468025 1.544422 0.126054 0.388540 1.268536 0.139207 1.591116 0.000001 20 H 1.598409 -1.358065 7.515899 0.131892 1.078391 0.81461035E+01 0.79263206E+02 1.644696 1.591217 -1.038730 2.368975 0.998620 3.398705 9.065977 0.540063 1.165575 -0.735494 0.003904 0.004279 -0.016068 0.017081 -0.000254 -0.005925 -0.003367 -0.006475 0.001530 -0.008187 0.001464 0.006723 1.659580 1.311773 0.000213 0.029925 1.983783 -0.448920 1.683184 -0.000000 21 H 4.773934 2.547855 4.475234 0.122069 1.038515 0.75935304E+01 0.74029993E+02 1.719966 1.628914 -1.256819 2.283396 0.994660 3.667496 10.436504 0.479467 1.310339 -0.700486 -0.033106 0.008854 -0.002172 0.034338 -0.003656 -0.001082 0.003612 0.008702 -0.014494 -0.007381 -0.001122 0.008503 1.762877 2.307816 -0.207092 0.123062 1.507272 0.129647 1.473543 0.000034 22 H 7.918736 0.363340 3.116403 0.108171 1.082266 0.77501874E+01 0.76606709E+02 1.824029 1.686205 -1.330272 2.236115 0.993925 3.934059 11.597053 0.450414 1.375751 -0.686020 0.018847 -0.026266 -0.021093 0.038601 -0.006703 -0.001601 0.008609 0.016866 -0.020868 -0.015050 -0.000165 0.015215 1.917088 1.670690 -0.225318 -0.217595 2.088536 0.563085 1.992036 -0.000404 23 H 9.288556 1.271693 4.789325 0.115493 1.033669 0.74553124E+01 0.71653644E+02 1.667171 1.580625 -0.795115 2.498900 0.999405 3.367170 9.218178 0.507120 1.256675 -0.714721 0.035601 -0.010369 0.001759 0.037122 -0.007810 0.004390 0.013492 0.016949 -0.002901 -0.021045 0.008887 0.012158 1.706692 2.244583 -0.191576 0.014345 1.509554 0.067382 1.365940 -0.000039 24 H -3.442624 2.653581 6.840938 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-0.168030 2.016138 0.382835 1.769189 -0.000255 27 H 5.519177 5.849197 6.656048 0.104761 1.040007 0.80560814E+01 0.79731952E+02 1.734999 1.687323 -0.983151 2.404729 0.995237 3.721471 10.680194 0.466975 1.325268 -0.698304 0.002582 0.022912 0.020963 0.031162 -0.002854 -0.002716 0.003041 -0.007771 0.020742 -0.008469 -0.000447 0.008917 1.764983 1.488564 -0.090196 -0.115900 2.005816 0.425150 1.800569 -0.000255 28 H 4.847934 5.040614 5.453148 0.097425 1.064682 0.81796021E+01 0.80452462E+02 1.699525 1.650418 -0.742397 2.505020 0.998927 3.558874 9.853850 0.498669 1.248782 -0.715900 -0.016106 -0.001810 -0.022296 0.027565 0.000874 0.004735 -0.004790 0.001576 0.006375 -0.007004 -0.000152 0.007156 1.721598 2.151389 0.152063 0.330844 1.502211 0.059828 1.511194 0.000009 29 H 6.866339 5.158254 4.263613 0.135540 1.106289 0.85354203E+01 0.83653096E+02 1.655162 1.618210 -0.949485 2.415092 0.999180 3.290612 8.682210 0.543217 1.150472 -0.741188 -0.002795 -0.015551 -0.009015 0.018191 0.000726 -0.003654 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1.460915 1.404707 -0.760901 2.515583 0.999872 2.947930 7.221975 0.628795 1.058507 -0.766742 -0.014308 0.007224 0.008687 0.018231 -0.004642 -0.002854 0.000366 0.002744 -0.005708 -0.004770 -0.001782 0.006552 1.467146 1.543652 0.125969 -0.388230 1.267776 -0.139060 1.590010 0.000001 36 H 5.335012 1.358060 7.515899 0.130949 1.079258 0.81532425E+01 0.79338476E+02 1.644548 1.591087 -1.035820 2.369798 0.998609 3.400311 9.066274 0.540585 1.164364 -0.735792 -0.003949 -0.004481 -0.016366 0.017422 -0.000271 0.006095 0.003435 -0.006657 0.001469 -0.008419 0.001540 0.006879 1.659416 1.311647 0.000396 -0.029751 1.983515 0.448911 1.683085 -0.000000 37 H 4.647048 9.993373 6.662731 0.122920 1.036134 0.75724932E+01 0.73783088E+02 1.718405 1.627510 -1.256153 2.284006 0.994625 3.662915 10.424841 0.479235 1.311715 -0.700213 -0.033059 0.008752 0.001958 0.034254 -0.003671 0.000939 -0.003457 0.008430 -0.013476 -0.007061 -0.001141 0.008201 1.761216 2.305490 -0.206921 -0.122796 1.505958 -0.129393 1.472199 0.000034 38 H 7.791845 7.808857 8.021562 0.107203 1.086963 0.77871188E+01 0.77030747E+02 1.825759 1.687454 -1.320437 2.239107 0.994018 3.938504 11.598590 0.451544 1.371256 -0.686872 0.019156 -0.026497 0.021201 0.038968 -0.006673 0.001472 -0.008707 0.016930 -0.020744 -0.015169 0.000006 0.015163 1.919069 1.671967 -0.226046 0.218288 2.090977 -0.564476 1.994262 -0.000405 39 H 9.161672 8.717211 6.348640 0.115966 1.030773 0.74323358E+01 0.71396669E+02 1.666222 1.579920 -0.801932 2.497002 0.999359 3.363730 9.214419 0.506264 1.259436 -0.714139 0.035695 -0.010144 -0.001788 0.037152 -0.007868 -0.004277 -0.013535 0.016671 -0.002846 -0.021000 0.008828 0.012171 1.705652 2.242512 -0.191152 -0.014293 1.508948 -0.067357 1.365496 -0.000039 40 H 10.297399 10.099100 4.297027 0.116214 1.128931 0.82088662E+01 0.80774435E+02 1.767590 1.658573 -0.810752 2.492884 0.999194 3.426001 9.473397 0.495334 1.256658 -0.715112 0.028212 -0.021224 0.014255 0.038074 -0.006983 -0.005242 -0.013031 0.012269 -0.011493 -0.019755 0.008466 0.011288 1.813275 2.074397 -0.388341 0.296857 1.752606 -0.298802 1.612822 0.000013 41 H 10.791546 11.454186 2.463718 0.112364 1.316385 0.10027027E+02 0.10299245E+03 1.905796 1.793353 -1.093589 2.355235 0.996682 3.540058 9.772142 0.495772 1.202792 -0.728133 0.039019 -0.005002 -0.015673 0.042345 -0.011069 -0.005365 -0.005803 0.019036 -0.026638 -0.017135 -0.002133 0.019268 1.947660 2.489658 0.031494 -0.354774 1.556099 -0.115448 1.797223 0.000015 42 H 6.993096 12.855432 2.405800 0.118201 1.127038 0.83449766E+01 0.83698823E+02 1.845023 1.728771 -1.398627 2.208105 0.992916 3.900306 11.435614 0.454706 1.343016 -0.692851 -0.027579 0.018417 -0.010210 0.034699 -0.002189 0.001389 -0.002479 0.017967 -0.001095 -0.009641 -0.000074 0.009715 1.914577 1.952186 -0.368669 0.168757 2.019670 -0.384053 1.771874 -0.000254 43 H 5.646063 -1.596321 4.481917 0.103724 1.042879 0.80850590E+01 0.80098360E+02 1.738855 1.690870 -0.988810 2.401971 0.995146 3.729107 10.710818 0.466227 1.326076 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1.564645 1.487256 -0.807106 2.496338 0.999414 3.207457 8.460471 0.548037 1.192090 -0.729722 -0.012600 0.012489 0.001847 0.017837 -0.001934 0.002546 0.002520 0.002691 -0.007145 -0.005320 0.001469 0.003851 1.599240 1.344506 -0.274565 -0.115381 2.107027 0.333160 1.346187 -0.000005 47 H 7.633271 -1.438476 5.678135 0.131336 1.101431 0.88757835E+01 0.89409637E+02 1.753760 1.732225 -1.159904 2.314038 0.997317 3.674877 10.414228 0.479618 1.267749 -0.710745 0.009053 0.000705 -0.014871 0.017424 0.004276 -0.000665 -0.000461 0.015108 0.007315 -0.009906 0.002332 0.007574 1.746075 2.061994 0.198741 -0.318829 1.623228 -0.092469 1.553003 -0.000012 48 H 4.069001 10.714100 4.141095 0.094458 1.085159 0.83200747E+01 0.82392556E+02 1.734651 1.673735 -0.845517 2.455469 0.997452 3.661163 10.256474 0.489856 1.262634 -0.712115 -0.019842 -0.012919 0.010884 0.026059 0.004642 -0.001425 0.004044 0.004108 0.000799 -0.007476 0.002225 0.005251 1.764836 2.220908 0.054899 -0.371527 1.462835 -0.031669 1.610766 0.000011 49 H 4.746202 11.498858 2.922602 0.111563 1.041035 0.79334452E+01 0.77649473E+02 1.696340 1.644537 -0.708332 2.533400 0.998917 3.494335 9.738012 0.489522 1.278371 -0.709779 -0.000764 0.016112 -0.029986 0.034049 0.002569 0.003331 -0.004307 -0.012985 0.016192 -0.010768 0.001740 0.009028 1.723936 1.508394 -0.117455 0.149257 1.870107 -0.399166 1.793307 -0.000181 50 H 6.088075 9.571958 2.528318 0.136046 1.191198 0.95439713E+01 0.96057372E+02 1.729518 1.704318 -1.055964 2.365147 0.998473 3.380267 8.998645 0.533214 1.141309 -0.743666 0.014687 0.009192 -0.004880 0.018000 -0.003073 -0.005421 -0.000432 0.000628 -0.005805 -0.006671 0.000412 0.006259 1.709339 2.069551 0.091129 -0.318072 1.466583 0.013590 1.591882 -0.000003 51 H 4.525125 9.336680 2.276600 0.146520 0.988526 0.69952668E+01 0.64386770E+02 1.461785 1.405520 -0.764276 2.514623 0.999876 2.948226 7.224289 0.628366 1.059012 -0.766623 -0.014547 0.007228 -0.008665 0.018410 -0.004572 0.002632 -0.000352 0.002790 -0.005816 -0.004586 -0.001823 0.006409 1.468023 1.544420 0.126054 0.388539 1.268535 0.139207 1.591115 0.000001 52 H 5.208138 8.803580 3.622066 0.131893 1.078392 0.81461082E+01 0.79263262E+02 1.644696 1.591217 -1.038731 2.368974 0.998620 3.398706 9.065980 0.540063 1.165575 -0.735494 -0.003904 -0.004279 0.016068 0.017080 -0.000254 -0.005925 -0.003367 -0.006475 0.001530 -0.008187 0.001464 0.006723 1.659580 1.311773 0.000213 0.029925 1.983783 -0.448920 1.683184 -0.000000 53 H 2.032613 4.897660 6.662731 0.122069 1.038514 0.75935260E+01 0.74029941E+02 1.719965 1.628913 -1.256819 2.283396 0.994660 3.667495 10.436501 0.479467 1.310339 -0.700486 0.033106 -0.008854 0.002172 0.034338 -0.003656 -0.001082 0.003612 0.008702 -0.014494 -0.007381 -0.001122 0.008503 1.762877 2.307816 -0.207092 0.123062 1.507272 0.129647 1.473543 0.000034 54 H -1.112189 7.082175 8.021562 0.108171 1.082267 0.77501906E+01 0.76606753E+02 1.824030 1.686206 -1.330273 2.236114 0.993925 3.934060 11.597059 0.450414 1.375751 -0.686020 -0.018847 0.026266 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0.014853 -0.010486 0.021100 -0.013097 -0.006962 0.020059 12.399306 14.871920 1.686811 4.688023 9.917165 5.868683 12.408833 0.001463 134 C 10.922684 4.246923 3.908535 -0.135382 34.740736 0.43769140E+03 0.10321891E+05 9.237682 6.991106 0.166237 2.023876 0.999619 29.620670 85.676678 0.620240 0.418750 -1.061232 0.005909 -0.013400 -0.014752 0.020787 -0.016006 -0.005474 0.011461 0.004727 -0.020400 -0.016869 -0.007196 0.024066 10.659408 12.742736 0.311103 2.307766 8.697100 4.584481 10.538389 0.000353 135 C 10.631546 3.429405 2.828820 -0.104633 33.427318 0.43205105E+03 0.10182960E+05 9.082614 6.994364 -0.071229 1.944795 0.999641 29.772745 86.843317 0.612032 0.424612 -1.054739 0.024918 0.012199 0.011295 0.029954 -0.008900 0.011412 -0.018766 0.026518 -0.033229 -0.028379 -0.000824 0.029203 10.420264 10.536036 -0.519560 1.113064 9.469496 5.346068 11.255260 0.001719 136 C 11.247657 1.696089 1.136741 0.611240 24.111430 0.24802649E+03 0.51243790E+04 7.757918 5.597173 -0.006663 2.058713 0.999609 22.125026 61.831545 0.625882 0.473664 -1.019089 -0.004878 -0.059602 -0.045770 0.075306 0.035806 -0.055728 -0.078242 -0.021622 -0.008826 -0.080374 -0.035891 0.116265 9.697724 8.377764 0.034394 2.835587 8.931301 5.011933 11.784108 0.012896 137 C 11.585756 2.605931 2.274818 -0.037511 39.383567 0.44133199E+03 0.10333792E+05 9.979553 6.933001 0.048696 2.013591 0.999253 27.462144 76.806859 0.640477 0.408421 -1.077750 0.015874 0.031930 0.038831 0.052720 -0.006292 0.009511 -0.006307 -0.007593 -0.020688 -0.013808 -0.001866 0.015674 12.810252 11.894197 0.392468 3.073681 11.546341 7.665336 14.990219 0.000042 138 C -0.976193 2.601463 2.783377 -0.163875 38.792192 0.47481667E+03 0.11465996E+05 10.086206 7.367923 -0.096135 1.936496 0.998673 30.645493 90.684833 0.591595 0.428741 -1.051466 -0.013651 0.006125 0.004085 0.015510 -0.006730 -0.013388 -0.024082 0.008452 -0.037629 -0.035193 0.014218 0.020976 12.404605 12.384654 1.334646 4.196767 11.286252 6.593888 13.542909 0.001969 139 C -0.667257 3.432383 3.843712 0.042618 37.339573 0.44348029E+03 0.10464837E+05 9.895556 7.132899 -0.231935 1.941532 0.998553 27.141335 77.847436 0.603335 0.430219 -1.056906 0.023224 -0.014428 -0.006591 0.028124 0.008504 0.004862 -0.021652 0.009194 -0.012615 -0.027606 0.008550 0.019055 12.523709 12.533424 1.520471 3.903159 11.433770 6.931532 13.603934 0.000252 140 C 0.664327 3.573847 4.559437 0.069842 27.763074 0.38245451E+03 0.87429394E+04 8.835756 7.224122 -0.560784 1.853564 0.995465 26.680883 76.632624 0.523609 0.511707 -1.006723 0.016238 -0.010904 -0.006657 0.020661 0.005453 -0.007058 -0.008610 -0.018997 0.012241 -0.014486 -0.002707 0.017193 10.114238 10.557390 -0.176294 -0.276042 10.698011 1.016503 9.087314 0.000040 141 C 1.108414 2.251523 5.203657 -0.172868 25.805849 0.43790724E+03 0.10370933E+05 7.695965 7.012565 -0.113016 1.950721 0.998552 29.733791 87.355496 0.614140 0.421117 -1.055376 -0.090181 0.001827 0.049389 0.102836 0.005765 -0.000820 -0.028124 -0.029605 0.045993 -0.024711 -0.015254 0.039965 8.049043 7.613956 0.024386 -0.447628 9.830430 -0.893344 6.702743 -0.000057 142 C 0.129954 1.649925 6.154839 -0.437573 24.831103 0.43247531E+03 0.10169822E+05 7.169856 6.714398 0.203762 2.013139 0.999259 32.073001 92.681230 0.666300 0.390917 -1.079482 0.073861 0.043425 -0.063912 0.106892 0.013132 -0.021927 -0.012857 0.033010 0.031632 -0.027387 -0.011041 0.038428 7.260019 6.638617 0.478213 -0.553432 8.776490 -0.736414 6.364949 0.000016 143 C 1.773424 4.077165 3.619839 -0.173743 26.193534 0.43472159E+03 0.10264740E+05 7.748479 6.970787 -0.083690 1.961289 0.998704 29.551843 86.361747 0.618850 0.419164 -1.057836 -0.060324 0.080251 -0.022289 0.102840 0.022445 -0.014139 -0.022596 -0.021059 0.029165 -0.029655 -0.012311 0.041966 8.105106 8.616345 0.274247 -1.131570 8.381699 -0.865640 7.317275 -0.000079 144 C 1.472674 5.369707 2.956016 -0.433617 24.312387 0.41068408E+03 0.95049832E+04 7.002461 6.500435 0.357931 2.063120 0.999772 31.435374 89.245398 0.685890 0.385841 -1.086250 0.023619 -0.098672 0.047288 0.111938 -0.014625 0.013031 -0.006920 -0.029841 -0.026579 -0.023741 -0.005168 0.028909 7.026968 6.238806 0.289066 -0.380670 8.143911 -0.802178 6.698187 0.000015 145 O 2.729750 -1.305200 2.411592 -0.505535 31.398674 0.46490049E+03 0.10768789E+05 7.873938 6.633424 0.497568 2.235112 0.996682 26.315312 67.727926 0.744993 0.354933 -1.143128 -0.007928 0.001013 0.006911 0.010566 0.004378 0.001469 0.065924 0.040173 -0.064523 -0.081656 0.030012 0.051643 8.926592 12.628287 -0.847119 -2.520457 6.247387 -1.216162 7.904101 0.042558 146 O 1.177963 0.123595 1.812815 -0.632953 41.687690 0.65017834E+03 0.16363680E+05 9.510933 7.855118 0.280770 2.126561 0.994960 28.887350 77.278375 0.683838 0.355880 -1.143357 0.037387 0.014440 0.071688 0.082130 -0.000649 0.035877 -0.017038 -0.104377 -0.003365 -0.070686 0.011783 0.058903 11.042700 9.744010 -1.618852 0.739622 9.683472 -3.554312 13.700617 0.062996 147 O -1.705351 -6.698142 10.295044 -0.642575 43.493217 0.66432651E+03 0.16810310E+05 9.742470 7.916960 0.228142 2.099249 0.996572 29.187021 78.296124 0.684141 0.353807 -1.145006 -0.063782 0.025200 -0.043918 0.081437 -0.005779 0.042053 0.028827 -0.057274 -0.054657 -0.066770 0.014458 0.052312 11.260403 11.833104 -3.434679 1.310528 10.946223 -3.887391 11.001883 0.065453 148 O -3.556194 -5.597992 10.644999 -0.536021 30.134736 0.45566159E+03 0.10492538E+05 7.595464 6.514443 0.638933 2.262211 0.998545 26.788540 68.541270 0.761596 0.349256 -1.148775 0.019718 0.000530 -0.002492 0.019882 0.037507 -0.024651 0.055450 0.046904 0.071706 -0.088704 0.031457 0.057247 8.622674 9.796424 0.532344 -3.840246 6.110089 -1.515681 9.961510 0.039160 149 O 4.203691 1.305199 2.411592 -0.505917 31.405539 0.46505582E+03 0.10773343E+05 7.874686 6.634502 0.493523 2.233687 0.996718 26.321873 67.748978 0.744934 0.354930 -1.143124 0.007687 -0.000274 0.006999 0.010400 0.004818 -0.001297 -0.065794 0.040929 -0.063522 -0.081609 0.030137 0.051472 8.926815 12.627118 -0.847353 2.519283 6.248652 1.216662 7.904676 0.042578 150 O 5.755480 -0.123596 1.812815 -0.631116 41.614075 0.64879592E+03 0.16319909E+05 9.499353 7.846720 0.283810 2.127718 0.994996 28.860134 77.179828 0.684222 0.355877 -1.143381 -0.037928 -0.013309 0.073283 0.083583 -0.001161 -0.036046 0.018097 -0.104417 -0.001280 -0.070966 0.011464 0.059502 11.027282 9.732198 -1.618106 -0.740058 9.671641 3.546656 13.678007 0.063108 151 O -5.228139 6.698134 10.295044 -0.642214 43.446079 0.66345317E+03 0.16782114E+05 9.734219 7.910885 0.226958 2.099198 0.996550 29.171023 78.230203 0.684540 0.353729 -1.145109 0.062992 -0.025841 -0.044292 0.081225 -0.006140 -0.041988 -0.028448 -0.059471 -0.053585 -0.067035 0.014459 0.052576 11.249976 11.822262 -3.431630 -1.309282 10.936494 3.882419 10.991173 0.065347 152 O -3.377297 5.597984 10.644999 -0.535910 30.132567 0.45562069E+03 0.10491290E+05 7.594395 6.513704 0.639268 2.262129 0.998565 26.790696 68.544277 0.761723 0.349208 -1.148822 -0.019301 -0.000886 -0.002349 0.019464 0.038092 0.024772 -0.055255 0.046379 0.072032 -0.088885 0.031695 0.057189 8.621096 9.794356 0.532009 3.838851 6.109215 1.515154 9.959717 0.039162 153 O 4.076797 8.750715 8.726373 -0.505536 31.398713 0.46490120E+03 0.10768810E+05 7.873945 6.633430 0.497569 2.235112 0.996682 26.315330 67.727989 0.744993 0.354933 -1.143128 0.007927 -0.001013 -0.006911 0.010566 0.004377 0.001470 0.065924 0.040173 -0.064523 -0.081656 0.030012 0.051644 8.926601 12.628300 -0.847119 -2.520460 6.247393 -1.216164 7.904109 0.042557 154 O 5.628584 7.321920 9.325150 -0.632955 41.687758 0.65017966E+03 0.16363723E+05 9.510945 7.855127 0.280767 2.126560 0.994960 28.887376 77.278478 0.683838 0.355881 -1.143357 -0.037387 -0.014440 -0.071688 0.082131 -0.000650 0.035878 -0.017038 -0.104378 -0.003365 -0.070687 0.011783 0.058904 11.042714 9.744024 -1.618854 0.739622 9.683482 -3.554316 13.700636 0.062997 155 O 8.511898 14.143657 0.842921 -0.642576 43.493264 0.66432739E+03 0.16810339E+05 9.742478 7.916967 0.228143 2.099248 0.996572 29.187038 78.296192 0.684140 0.353807 -1.145006 0.063783 -0.025200 0.043918 0.081437 -0.005780 0.042053 0.028828 -0.057274 -0.054658 -0.066771 0.014458 0.052312 11.260413 11.833115 -3.434682 1.310529 10.946232 -3.887395 11.001893 0.065453 156 O 10.362741 13.043507 0.492966 -0.536023 30.134782 0.45566246E+03 0.10492563E+05 7.595473 6.514450 0.638933 2.262210 0.998545 26.788561 68.541347 0.761595 0.349256 -1.148775 -0.019718 -0.000530 0.002492 0.019882 0.037507 -0.024651 0.055450 0.046904 0.071705 -0.088705 0.031457 0.057247 8.622685 9.796436 0.532345 -3.840251 6.110097 -1.515684 9.961522 0.039160 157 O 2.602856 6.140316 8.726373 -0.505918 31.405580 0.46505657E+03 0.10773365E+05 7.874693 6.634507 0.493525 2.233687 0.996718 26.321894 67.749047 0.744934 0.354930 -1.143124 -0.007687 0.000274 -0.006999 0.010400 0.004818 -0.001298 -0.065794 0.040928 -0.063523 -0.081609 0.030137 0.051472 8.926824 12.627130 -0.847354 2.519287 6.248658 1.216664 7.904684 0.042578 158 O 1.051067 7.569111 9.325150 -0.631117 41.614140 0.64879718E+03 0.16319949E+05 9.499364 7.846729 0.283809 2.127717 0.994996 28.860160 77.179927 0.684221 0.355877 -1.143380 0.037928 0.013309 -0.073283 0.083583 -0.001162 -0.036047 0.018097 -0.104418 -0.001280 -0.070967 0.011464 0.059503 11.027295 9.732211 -1.618108 -0.740058 9.671650 3.546660 13.678024 0.063107 159 O 12.034686 0.747381 0.842921 -0.642216 43.446135 0.66345423E+03 0.16782148E+05 9.734229 7.910893 0.226957 2.099198 0.996550 29.171043 78.230284 0.684539 0.353730 -1.145108 -0.062992 0.025841 0.044292 0.081225 -0.006141 -0.041989 -0.028449 -0.059471 -0.053585 -0.067036 0.014459 0.052577 11.249989 11.822275 -3.431633 -1.309284 10.936505 3.882424 10.991186 0.065347 160 O 10.183844 1.847531 0.492966 -0.535911 30.132608 0.45562148E+03 0.10491313E+05 7.594403 6.513710 0.639268 2.262128 0.998565 26.790716 68.544347 0.761722 0.349208 -1.148822 0.019301 0.000886 0.002349 0.019464 0.038092 0.024771 -0.055256 0.046379 0.072031 -0.088885 0.031695 0.057190 8.621105 9.794367 0.532010 3.838855 6.109221 1.515157 9.959728 0.039161 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 19.987187 The total net atomic charge of the unit cell is -0.000004 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= 87738 The rms potential error without charges in kcal/mol is= 2.21803 The rms potential error with partial charges in kcal/mol is= 0.84072 The RRMSE value at monopole order= 0.37904 The rms potential error with partial charges and cloud penetration in kcal/mol is= 0.82470 The RRMSE value at monopole order with cloud penetration is= 0.37182 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.53013 The RRMSE value at dipole order= 0.23901 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.51364 The RRMSE value at dipole order with cloud penetration= 0.23157 ****************************************************** 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.