160 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 10.190000 0.000000 0.000000 }, { 0.000000 11.232000 0.000000 }, { -2.645635 0.000000 21.981361 }] Gd 3.237094 7.707061 6.034543 1.892475 Gd 6.398278 4.624551 9.585852 2.145315 Gd 0.535088 2.091061 4.956137 1.892475 Gd 7.563905 10.240551 1.404829 2.145315 Gd 4.307271 3.524939 15.946818 1.892475 Gd 1.146087 6.607449 12.395509 2.145316 Gd 7.009277 9.140939 17.025224 1.892475 Gd -0.019540 0.991449 20.576532 2.145316 H 7.446948 4.377110 1.633215 0.178501 H 8.971890 4.146854 1.916775 0.204456 H 7.979570 2.933798 1.932162 0.192116 H -0.129542 7.510838 4.479801 0.208103 H 8.896473 6.522422 4.829305 0.174370 H 8.683099 8.069069 4.976580 0.167182 H 6.309779 5.284656 3.622528 0.332522 H 8.091768 6.941376 7.442889 0.313197 H 6.515234 9.993110 9.357465 0.178501 H 4.990293 9.762854 9.073906 0.204456 H 5.982613 8.549798 9.058519 0.192116 H 3.901725 1.894838 6.510879 0.208103 H 5.065710 0.906422 6.161375 0.174370 H 5.279083 2.453069 6.014100 0.167182 H 7.652403 10.900656 7.368152 0.332522 H 5.870415 1.325376 3.547792 0.313197 H 0.097417 6.854890 20.348146 0.178501 H -1.427525 7.085146 20.064586 0.204456 H -0.435205 8.298202 20.049199 0.192116 H 7.673907 3.721162 17.501560 0.208103 H -1.352108 4.709578 17.152056 0.174370 H -1.138734 3.162931 17.004781 0.167182 H 1.234586 5.947344 18.358833 0.332522 H -0.547403 4.290624 14.538472 0.313197 H 1.029131 1.238890 12.623896 0.178501 H 2.554072 1.469146 12.907455 0.204456 H 1.561752 2.682202 12.922842 0.192116 H 3.642640 9.337162 15.470482 0.208103 H 2.478655 10.325578 15.819986 0.174370 H 2.265282 8.778931 15.967261 0.167182 H -0.108038 0.331344 14.613209 0.332522 H 1.673950 9.906624 18.433569 0.313197 C 8.537818 3.496522 7.047224 0.654498 C 7.960907 3.976128 5.770107 -0.024429 C 6.910673 4.797187 5.462368 -0.015885 C 5.968719 5.669914 6.236112 0.629288 C 7.840357 4.080586 3.613736 0.467618 C 8.081811 3.864931 2.140985 -0.570217 C 2.045422 7.332250 9.065113 0.685912 C 0.780829 7.296307 8.269388 0.014740 C -0.527560 7.061558 8.667251 -0.002171 C 8.935522 6.906557 9.948764 0.681960 C -0.395427 7.286198 6.460322 0.476975 C 9.316525 7.352467 5.064506 -0.569407 C 2.278412 4.578163 6.121809 0.485008 C 1.843161 5.091466 4.725993 0.496144 C 5.424364 9.112522 3.943456 0.654498 C 6.001276 9.592128 5.220573 -0.024429 C 7.051510 10.413187 5.528312 -0.015885 C 7.993463 0.053914 4.754568 0.629288 C 6.121826 9.696586 7.376945 0.467618 C 5.880371 9.480931 8.849696 -0.570217 C 1.726760 1.716250 1.925567 0.685912 C 2.991353 1.680307 2.721292 0.014740 C 4.299742 1.445558 2.323430 -0.002171 C 5.026661 1.290557 1.041917 0.681960 C 4.167610 1.670198 4.530359 0.476975 C 4.645658 1.736467 5.926175 -0.569407 C 1.493771 10.194163 4.868871 0.485008 C 1.929021 10.707466 6.264688 0.496143 C -0.993453 7.735478 14.934137 0.654498 C -0.416542 7.255872 16.211254 -0.024429 C 0.633692 6.434813 16.518993 -0.015885 C 1.575646 5.562086 15.745249 0.629288 C -0.295992 7.151414 18.367625 0.467618 C -0.537446 7.367069 19.840376 -0.570217 C 5.498943 3.899750 12.916248 0.685912 C 6.763536 3.935693 13.711973 0.014740 C 8.071925 4.170442 13.314110 -0.002171 C -1.391157 4.325443 12.032597 0.681960 C 7.939792 3.945802 15.521039 0.476975 C -1.772160 3.879533 16.916855 -0.569407 C 5.265953 6.653837 15.859552 0.485008 C 5.701204 6.140534 17.255368 0.496144 C 2.120001 2.119478 18.037905 0.654498 C 1.543089 1.639872 16.760788 -0.024429 C 0.492855 0.818813 16.453049 -0.015885 C -0.449098 11.178086 17.226793 0.629288 C 1.422539 1.535414 14.604416 0.467618 C 1.663994 1.751069 13.131665 -0.570217 C 5.817605 9.515750 20.055794 0.685912 C 4.553012 9.551693 19.260069 0.014740 C 3.244623 9.786442 19.657931 -0.002171 C 2.517704 9.941443 20.939444 0.681960 C 3.376755 9.561802 17.451002 0.476975 C 2.898707 9.495533 16.055186 -0.569407 C 6.050594 1.037837 17.112490 0.485008 C 5.615344 0.524534 15.716673 0.496144 N 8.566662 3.508877 4.580916 -0.458295 N 6.873734 4.837622 4.092929 -0.321364 N 0.846545 7.411997 6.902147 -0.437330 N 8.940056 7.061558 7.506635 -0.324006 N 5.395521 9.124877 6.409765 -0.458295 N 7.088449 10.453622 6.897751 -0.321364 N 2.925638 1.795997 4.088533 -0.437330 N 5.022127 1.445558 3.484046 -0.324007 N -1.022297 7.723123 17.400445 -0.458295 N 0.670631 6.394378 17.888432 -0.321364 N 6.697820 3.820003 15.079214 -0.437330 N -1.395691 4.170442 14.474726 -0.324006 N 2.148844 2.107123 15.571596 -0.458295 N 0.455916 0.778378 15.083610 -0.321364 N 4.618727 9.436003 17.892828 -0.437330 N 2.522238 9.786442 18.497315 -0.324007 O 7.979752 3.777322 8.111122 -0.720263 O -0.587052 2.841696 6.985677 -0.546410 O 6.085611 5.766509 7.500040 -0.743488 O 3.090156 7.599571 8.436446 -0.578814 O 5.149184 6.295536 5.552492 -0.580009 O 2.027473 7.075037 10.289475 -0.781793 O -0.715915 7.136813 11.028049 -0.642848 O 7.705648 6.572966 9.821272 -0.693283 O 2.907688 5.375635 6.853788 -0.619847 O 1.966096 3.408912 6.405369 -0.576174 O 2.248363 6.250608 4.407263 -0.591035 O 1.136470 4.331059 4.044570 -0.603311 O 5.982431 9.393322 2.879558 -0.720263 O 4.359234 8.457696 4.005004 -0.546410 O 7.876571 0.150509 3.490640 -0.743488 O 0.682026 1.983571 2.554234 -0.578814 O 8.812999 0.679536 5.438189 -0.580009 O 1.744709 1.459037 0.701205 -0.781793 O 4.488098 1.520813 -0.037368 -0.642848 O 6.256534 0.956966 1.169408 -0.693283 O 0.864494 10.991635 4.136892 -0.619847 O 1.806087 9.024912 4.585312 -0.576174 O 1.523819 0.634608 6.583418 -0.591035 O 2.635712 9.947059 6.946110 -0.603311 O -0.435387 7.454678 13.870239 -0.720263 O 8.131417 8.390304 14.995684 -0.546410 O 1.458754 5.465491 14.481321 -0.743488 O 4.454209 3.632429 13.544915 -0.578814 O 2.395181 4.936464 16.428869 -0.580009 O 5.516892 4.156963 11.691886 -0.781793 O 8.260280 4.095187 10.953312 -0.642848 O -0.161283 4.659034 12.160089 -0.693284 O 4.636677 5.856365 15.127573 -0.619847 O 5.578269 7.823088 15.575992 -0.576174 O 5.296002 4.981392 17.574098 -0.591036 O 6.407895 6.900941 17.936791 -0.603311 O 1.561934 1.838678 19.101803 -0.720263 O 3.185131 2.774304 17.976357 -0.546410 O -0.332206 11.081491 18.490721 -0.743488 O 6.862339 9.248429 19.427127 -0.578814 O -1.268634 10.552464 16.543172 -0.580009 O 5.799656 9.772963 21.280156 -0.781793 O 5.701902 9.711187 0.037368 -0.642848 O 1.287831 10.275034 20.811953 -0.693284 O 6.679871 0.240365 17.844469 -0.619847 O 5.738278 2.207088 17.396049 -0.576174 O 6.020546 10.597392 15.397943 -0.591035 O 4.908653 1.284941 15.035251 -0.603311 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 Gd 3.237094 7.707061 6.034543 1.892475 193.857637 0.42803537E+04 0.15944730E+06 23.873928 19.118126 1.825944 2.260080 0.996047 83.873161 210.864497 0.513483 0.320215 -1.270487 0.017931 -0.024826 -0.029472 0.042503 -0.052537 0.053155 0.004670 -0.022476 0.421730 -0.131429 -0.021463 0.152892 30.132974 36.175199 1.904244 -5.412246 37.113919 -3.479784 17.109804 -0.000005 2 Gd 6.398278 4.624551 9.585852 2.145315 131.392853 0.26614879E+04 0.88095952E+05 17.432273 14.162941 1.690255 2.284897 0.999541 75.693800 179.767562 0.654728 0.282627 -1.309919 0.005610 0.015927 0.005545 0.017774 -0.039151 0.036524 0.059675 -0.099705 -0.754569 -0.264797 0.070975 0.193822 20.588073 16.080641 1.015451 -1.551327 12.527747 -2.546538 33.155831 0.000010 3 Gd 0.535088 2.091061 4.956137 1.892475 193.857571 0.42803534E+04 0.15944728E+06 23.873924 19.118126 1.825943 2.260080 0.996047 83.873162 210.864505 0.513483 0.320215 -1.270487 -0.017931 -0.024826 0.029472 0.042503 0.052537 0.053155 -0.004670 -0.022476 0.421730 -0.131429 -0.021463 0.152892 30.132965 36.175188 -1.904246 -5.412244 37.113909 3.479777 17.109799 -0.000005 4 Gd 7.563905 10.240551 1.404829 2.145315 131.392854 0.26614876E+04 0.88095941E+05 17.432273 14.162940 1.690255 2.284897 0.999541 75.693798 179.767553 0.654728 0.282627 -1.309919 -0.005610 0.015927 -0.005545 0.017774 0.039152 0.036524 -0.059675 -0.099705 -0.754569 -0.264797 0.070975 0.193823 20.588074 16.080641 -1.015450 -1.551335 12.527746 2.546538 33.155836 0.000010 5 Gd 4.307271 3.524939 15.946818 1.892475 193.857620 0.42803532E+04 0.15944728E+06 23.873929 19.118126 1.825943 2.260079 0.996047 83.873166 210.864523 0.513483 0.320215 -1.270487 -0.017931 0.024826 0.029472 0.042503 -0.052537 0.053155 0.004670 -0.022475 0.421730 -0.131429 -0.021463 0.152892 30.132975 36.175200 1.904246 -5.412246 37.113920 -3.479783 17.109804 -0.000005 6 Gd 1.146087 6.607449 12.395509 2.145316 131.392735 0.26614850E+04 0.88095832E+05 17.432261 14.162932 1.690257 2.284898 0.999541 75.693782 179.767482 0.654728 0.282627 -1.309919 -0.005610 -0.015927 -0.005545 0.017774 -0.039151 0.036524 0.059675 -0.099705 -0.754569 -0.264797 0.070975 0.193822 20.588058 16.080630 1.015451 -1.551326 12.527739 -2.546536 33.155805 0.000010 7 Gd 7.009277 9.140939 17.025224 1.892475 193.857572 0.42803534E+04 0.15944728E+06 23.873924 19.118126 1.825944 2.260080 0.996047 83.873163 210.864508 0.513483 0.320215 -1.270487 0.017931 0.024826 -0.029472 0.042503 0.052537 0.053155 -0.004670 -0.022475 0.421731 -0.131429 -0.021463 0.152892 30.132966 36.175188 -1.904244 -5.412245 37.113910 3.479777 17.109799 -0.000005 8 Gd -0.019540 0.991449 20.576532 2.145316 131.392770 0.26614856E+04 0.88095856E+05 17.432264 14.162934 1.690257 2.284897 0.999541 75.693786 179.767498 0.654728 0.282627 -1.309919 0.005610 -0.015927 0.005545 0.017774 0.039151 0.036524 -0.059675 -0.099705 -0.754569 -0.264797 0.070975 0.193822 20.588063 16.080634 -1.015450 -1.551335 12.527740 2.546536 33.155817 0.000010 9 H 7.446948 4.377110 1.633215 0.178501 0.840684 0.57865749E+01 0.50915045E+02 1.326331 1.290416 -0.732465 2.553932 0.999982 2.733213 6.599050 0.645078 1.079119 -0.761223 -0.006184 0.002473 -0.008100 0.010487 -0.004511 -0.000903 0.003130 0.004343 0.012242 -0.007475 0.001236 0.006239 1.327531 1.339964 -0.189276 0.213238 1.278510 -0.168503 1.364119 0.000001 10 H 8.971890 4.146854 1.916775 0.204456 0.918987 0.65161535E+01 0.60153629E+02 1.524416 1.462304 -0.950132 2.476402 0.999517 2.887702 7.581643 0.539163 1.230596 -0.723264 0.018014 0.000865 -0.001449 0.018093 0.003378 -0.000995 0.000614 0.009766 0.008410 -0.007415 0.002581 0.004834 1.541929 1.952149 0.200341 -0.189350 1.320968 -0.046921 1.352670 0.000001 11 H 7.979570 2.933798 1.932162 0.192116 0.954941 0.69000189E+01 0.65792913E+02 1.659805 1.576780 -1.189220 2.350319 0.996851 3.307723 9.362461 0.475395 1.351210 -0.693907 0.000641 -0.013789 -0.004473 0.014510 0.001622 0.000270 -0.002200 -0.005772 0.015838 -0.006013 -0.000102 0.006114 1.693735 1.427363 0.174767 0.037471 2.206430 0.264365 1.447413 0.000001 12 H -0.129542 7.510838 4.479801 0.208103 0.965407 0.71931463E+01 0.69514547E+02 1.701057 1.634434 -1.262059 2.327914 0.997369 3.283009 9.447756 0.455095 1.392667 -0.686609 0.017235 0.000660 -0.009430 0.019657 -0.000472 -0.000431 0.001899 0.001433 0.015891 -0.003837 -0.001893 0.005730 1.719169 2.001410 0.163157 -0.401269 1.497141 -0.116706 1.658955 -0.000000 13 H 8.896473 6.522422 4.829305 0.174370 0.880187 0.62794264E+01 0.58745027E+02 1.593930 1.518765 -1.183148 2.334420 0.997522 3.421725 9.735375 0.475294 1.377503 -0.687470 0.002319 -0.013098 -0.006468 0.014791 -0.000617 0.000932 0.002945 -0.008562 -0.000796 -0.004575 -0.001263 0.005838 1.630195 1.502835 0.420757 0.119795 2.070571 0.219836 1.317178 -0.000000 14 H 8.683099 8.069069 4.976580 0.167182 0.891047 0.63554180E+01 0.59332631E+02 1.575934 1.504201 -0.949483 2.433043 0.999662 3.363823 9.403262 0.491426 1.335054 -0.696402 -0.001405 0.008520 0.000441 0.008647 0.002649 -0.001629 0.001846 -0.002485 0.004107 -0.004564 0.001646 0.002918 1.613799 1.708066 -0.500506 0.095881 1.864293 -0.115746 1.269038 0.000002 15 H 6.309779 5.284656 3.622528 0.332522 0.555112 0.34184639E+01 0.27198173E+02 1.143092 1.107781 -1.125041 2.489116 0.999834 2.233659 5.673376 0.571859 1.346195 -0.698345 -0.027078 0.019177 -0.022226 0.039937 -0.009088 0.010020 -0.007533 0.005977 0.029121 -0.014423 -0.005567 0.019991 1.146237 1.201558 -0.192773 0.149623 1.132271 -0.099893 1.104881 0.000001 16 H 8.091768 6.941376 7.442889 0.313197 0.493870 0.30083340E+01 0.23943718E+02 1.182636 1.135489 -1.145074 2.450122 0.999936 2.706303 7.640434 0.478817 1.607203 -0.646840 -0.030897 -0.000853 -0.004676 0.031261 -0.004009 0.007048 -0.001131 0.021839 0.024291 -0.015682 0.000699 0.014982 1.202873 1.541457 0.090638 0.061919 1.022157 0.009396 1.045004 0.000001 17 H 6.515234 9.993110 9.357465 0.178501 0.840683 0.57865668E+01 0.50914952E+02 1.326330 1.290415 -0.732465 2.553932 0.999982 2.733212 6.599045 0.645079 1.079118 -0.761223 0.006184 0.002473 0.008100 0.010487 0.004511 -0.000903 -0.003130 0.004342 0.012242 -0.007475 0.001236 0.006239 1.327530 1.339963 0.189276 0.213238 1.278509 0.168503 1.364117 0.000001 18 H 4.990293 9.762854 9.073906 0.204456 0.918986 0.65161438E+01 0.60153515E+02 1.524414 1.462303 -0.950131 2.476403 0.999517 2.887701 7.581638 0.539163 1.230595 -0.723264 -0.018014 0.000865 0.001449 0.018093 -0.003378 -0.000995 -0.000614 0.009766 0.008410 -0.007415 0.002581 0.004834 1.541928 1.952147 -0.200341 -0.189350 1.320967 0.046921 1.352669 0.000001 19 H 5.982613 8.549798 9.058519 0.192116 0.954942 0.69000220E+01 0.65792946E+02 1.659805 1.576780 -1.189221 2.350319 0.996851 3.307723 9.362459 0.475395 1.351210 -0.693907 -0.000641 -0.013789 0.004473 0.014510 -0.001622 0.000270 0.002200 -0.005772 0.015838 -0.006013 -0.000102 0.006114 1.693735 1.427363 -0.174768 0.037471 2.206430 -0.264365 1.447413 0.000001 20 H 3.901725 1.894838 6.510879 0.208103 0.965407 0.71931442E+01 0.69514524E+02 1.701057 1.634434 -1.262059 2.327914 0.997369 3.283009 9.447757 0.455095 1.392668 -0.686609 -0.017235 0.000660 0.009430 0.019657 0.000472 -0.000431 -0.001899 0.001433 0.015891 -0.003837 -0.001893 0.005730 1.719169 2.001411 -0.163157 -0.401269 1.497141 0.116706 1.658955 -0.000000 21 H 5.065710 0.906422 6.161375 0.174370 0.880186 0.62794206E+01 0.58744963E+02 1.593930 1.518765 -1.183148 2.334420 0.997522 3.421724 9.735373 0.475294 1.377503 -0.687470 -0.002319 -0.013098 0.006468 0.014791 0.000617 0.000932 -0.002945 -0.008562 -0.000796 -0.004575 -0.001263 0.005838 1.630195 1.502835 -0.420758 0.119795 2.070571 -0.219835 1.317178 -0.000000 22 H 5.279083 2.453069 6.014100 0.167182 0.891046 0.63554136E+01 0.59332581E+02 1.575933 1.504200 -0.949483 2.433043 0.999662 3.363823 9.403262 0.491426 1.335054 -0.696402 0.001405 0.008520 -0.000441 0.008647 -0.002649 -0.001629 -0.001846 -0.002485 0.004107 -0.004564 0.001646 0.002918 1.613799 1.708066 0.500506 0.095880 1.864293 0.115746 1.269038 0.000002 23 H 7.652403 10.900656 7.368152 0.332522 0.555112 0.34184620E+01 0.27198156E+02 1.143092 1.107781 -1.125041 2.489116 0.999834 2.233659 5.673377 0.571859 1.346196 -0.698345 0.027078 0.019177 0.022226 0.039937 0.009088 0.010020 0.007533 0.005977 0.029121 -0.014423 -0.005567 0.019991 1.146236 1.201557 0.192773 0.149623 1.132271 0.099893 1.104881 0.000001 24 H 5.870415 1.325376 3.547792 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-0.015682 0.000699 0.014982 1.202873 1.541457 -0.090638 0.061918 1.022157 -0.009396 1.045004 0.000001 41 C 8.537818 3.496522 7.047224 0.654498 21.559911 0.22999636E+03 0.46965875E+04 7.239613 5.490532 -0.249692 1.992235 0.998783 21.932791 62.380150 0.610247 0.491518 -1.002495 0.030994 -0.013140 0.088893 0.095054 0.076057 0.024912 0.011800 -0.084556 -0.119050 -0.074650 -0.035706 0.110356 8.126584 7.981468 -2.635368 -0.781429 6.268585 0.741001 10.129699 0.000002 42 C 7.960907 3.976128 5.770107 -0.024429 35.700876 0.47820064E+03 0.11497104E+05 9.418217 7.320170 -0.009688 1.979780 0.999632 28.812664 83.377377 0.606268 0.420207 -1.063302 0.035072 -0.020122 -0.078041 0.087894 0.020108 -0.026311 0.031643 -0.010249 0.050118 -0.052765 0.010719 0.042046 10.646571 10.291836 -4.047948 2.110600 8.898737 -1.045430 12.749141 0.000001 43 C 6.910673 4.797187 5.462368 -0.015885 36.832745 0.45555624E+03 0.10768064E+05 9.576406 7.082732 0.215138 2.062195 0.999697 27.684006 78.179296 0.627508 0.412944 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0.98038599E+04 7.504189 6.537372 0.416033 2.103014 0.997636 31.341147 87.897671 0.695508 0.379422 -1.095380 0.010305 -0.011542 0.026119 0.030357 -0.018114 0.008869 0.003937 0.028155 0.154252 -0.049203 -0.003461 0.052664 7.882693 6.828662 0.189957 -0.458063 6.873292 0.987254 9.946124 -0.000001 47 C 2.045422 7.332250 9.065113 0.685912 23.704346 0.23348398E+03 0.48076361E+04 7.864929 5.630958 -0.522005 1.908746 0.997274 22.138167 64.174879 0.584107 0.509259 -0.989130 0.068052 -0.004345 0.066779 0.095443 -0.016165 -0.005230 0.038377 -0.185614 -0.150703 -0.069410 -0.058321 0.127731 9.223758 10.577735 1.100000 -0.475499 4.695092 -1.469653 12.398447 0.000002 48 C 0.780829 7.296307 8.269388 0.014740 35.048780 0.43297699E+03 0.10135715E+05 9.301808 6.942132 0.019166 2.002475 0.999424 27.607006 78.355360 0.626851 0.417400 -1.067055 -0.004330 -0.000991 -0.090545 0.090654 -0.003923 -0.003034 -0.000909 -0.098448 0.037214 -0.055721 0.012523 0.043198 10.684736 15.748661 1.276188 1.885643 4.911900 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0.16329841E+05 9.031481 7.905673 0.302521 2.114215 0.996297 29.851111 80.385085 0.672283 0.361610 -1.136690 -0.075573 -0.096717 -0.023325 0.124938 -0.015157 0.046254 0.010346 -0.015826 -0.131731 -0.072164 0.027185 0.044979 9.499689 13.012693 2.518338 0.854754 7.384671 -0.434215 8.101701 -0.000002 145 O 4.636677 5.856365 15.127573 -0.619847 41.934251 0.67627420E+03 0.17297229E+05 9.724632 8.218502 0.020056 2.015732 0.997668 30.144892 82.983688 0.639379 0.374536 -1.121765 0.031126 0.069782 0.006004 0.076645 0.026281 -0.057658 0.092041 0.070153 -0.188709 -0.147987 0.057890 0.090097 10.900544 10.055934 3.425666 1.953516 14.110660 4.081487 8.535039 0.000001 146 O 5.578269 7.823088 15.575992 -0.576174 39.425450 0.59487084E+03 0.14736652E+05 9.349189 7.698841 -0.001185 2.032103 0.996812 28.861268 78.218703 0.661715 0.373645 -1.122310 -0.026531 -0.051199 -0.053555 0.078698 0.006780 -0.080453 0.011037 -0.015781 -0.279196 -0.132069 0.055221 0.076847 10.682204 8.330605 2.906002 -0.101959 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O 5.701902 9.711187 0.037368 -0.642848 41.951973 0.59411399E+03 0.14700788E+05 9.685867 7.635162 0.103075 2.054925 0.996948 29.383293 79.367739 0.672725 0.367958 -1.127575 -0.110654 -0.027586 -0.030235 0.117981 0.035165 0.007468 -0.015437 -0.109119 -0.057475 -0.058787 -0.017412 0.076199 11.314654 7.908970 -0.596683 3.879988 6.217406 -0.642370 19.817588 0.000003 156 O 1.287831 10.275034 20.811953 -0.693284 38.660153 0.64813911E+03 0.16329824E+05 9.031479 7.905670 0.302521 2.114215 0.996297 29.851111 80.385085 0.672283 0.361610 -1.136690 0.075573 -0.096717 0.023325 0.124938 0.015157 0.046254 -0.010346 -0.015826 -0.131731 -0.072164 0.027185 0.044979 9.499686 13.012691 -2.518339 0.854754 7.384667 0.434213 8.101698 -0.000002 157 O 6.679871 0.240365 17.844469 -0.619847 41.934259 0.67627443E+03 0.17297236E+05 9.724633 8.218503 0.020056 2.015732 0.997668 30.144891 82.983682 0.639379 0.374536 -1.121765 -0.031126 0.069782 -0.006004 0.076645 -0.026281 -0.057658 -0.092040 0.070153 -0.188708 -0.147987 0.057890 0.090097 10.900545 10.055939 -3.425669 1.953517 14.110657 -4.081485 8.535039 0.000001 158 O 5.738278 2.207088 17.396049 -0.576174 39.425432 0.59487036E+03 0.14736637E+05 9.349185 7.698837 -0.001185 2.032103 0.996812 28.861263 78.218679 0.661715 0.373645 -1.122310 0.026531 -0.051199 0.053555 0.078698 -0.006780 -0.080453 -0.011037 -0.015781 -0.279195 -0.132069 0.055221 0.076847 10.682200 8.330604 -2.906004 -0.101958 17.666512 -0.662505 6.049485 -0.000001 159 O 6.020546 10.597392 15.397943 -0.591035 39.187086 0.57902985E+03 0.14232898E+05 9.257816 7.548484 0.013242 2.036579 0.995875 28.888008 77.721318 0.675249 0.369020 -1.126986 -0.028691 0.045338 -0.049444 0.072962 -0.011763 -0.054000 -0.011726 -0.043945 -0.311411 -0.124020 0.047169 0.076851 10.654948 8.316110 -3.759447 -0.202385 17.507620 0.377711 6.141113 0.000002 160 O 4.908653 1.284941 15.035251 -0.603311 38.200612 0.58965001E+03 0.14537243E+05 9.014303 7.571633 0.311978 2.120286 0.998258 29.073628 77.939000 0.681400 0.364600 -1.132153 0.037827 -0.072679 -0.024291 0.085458 -0.004666 -0.032066 -0.078020 0.058276 -0.160629 -0.114925 0.042282 0.072643 10.090157 9.310953 -3.705236 2.143176 13.229936 -3.704909 7.729583 -0.000001 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 0.000058 The total net atomic charge of the unit cell is -0.000000 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= 58676 The rms potential error without charges in kcal/mol is= 14.27725 The rms potential error with partial charges in kcal/mol is= 2.20562 The RRMSE value at monopole order= 0.15448 The rms potential error with partial charges and cloud penetration in kcal/mol is= 2.20431 The RRMSE value at monopole order with cloud penetration is= 0.15439 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.89297 The RRMSE value at dipole order= 0.06255 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.88555 The RRMSE value at dipole order with cloud penetration= 0.06203 ****************************************************** 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.