120 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 12.064800 0.000000 0.000000 }, { -5.244972 11.212604 0.000000 }, { 0.000000 0.000000 12.514800 }] Sm -1.374500 3.978568 6.892526 1.973346 Sm 10.816814 1.627734 0.635126 1.973348 Sm 8.194328 7.234036 5.622274 1.973346 Sm -3.996986 9.584870 11.879674 1.973347 H 0.660414 1.930810 8.980620 0.420939 H 5.527347 2.789696 8.079555 0.142785 H 8.046479 0.839824 10.493660 0.138739 H 3.976503 1.931932 8.981872 0.141826 H 1.207200 10.627306 10.889127 0.141015 H 8.781900 3.675492 2.723220 0.420939 H 3.914967 2.816606 1.822155 0.142785 H 1.395835 4.766478 4.236260 0.138739 H 5.465811 3.674370 2.724472 0.141826 H 2.990142 6.191600 4.631727 0.141015 H 6.159414 9.281794 3.534180 0.420939 H 1.292481 8.422908 4.435245 0.142785 H -1.226651 10.372780 2.021140 0.138739 H 2.843325 9.280672 3.532928 0.141826 H 5.612628 0.585298 1.625673 0.141015 H -1.962072 7.537112 9.791580 0.420939 H 2.904861 8.395998 10.692645 0.142785 H 5.423993 6.446126 8.278540 0.138739 H 1.354017 7.538234 9.790328 0.141826 H 3.829686 5.021004 7.883073 0.141015 C 7.294926 4.414402 6.911924 0.575127 C 10.338224 2.017147 9.671437 0.635235 C 1.674157 0.663786 9.622630 0.610895 C -0.681553 8.977932 11.956640 0.572330 C 7.464981 3.305476 7.876815 0.150197 C 6.384148 2.603567 8.387419 -0.175595 C 6.570367 1.630313 9.347304 0.133137 C 7.872673 1.448668 9.812855 -0.151390 C 8.894233 2.174124 9.257198 0.139172 C 3.104713 0.375622 9.914225 0.114160 C 4.140282 1.171717 9.492476 -0.164078 C 5.433190 0.821884 9.837884 0.133237 C 0.355544 10.895287 10.628820 -0.161332 C -0.748581 10.170953 11.021784 0.158753 C 2.147388 1.191900 0.654524 0.575127 C -0.895910 3.589155 3.414037 0.635235 C 7.768157 4.942516 3.365230 0.610895 C 4.878895 7.840974 5.699240 0.572330 C 1.977333 2.300826 1.619415 0.150197 C 3.058166 3.002735 2.130019 -0.175595 C 2.871947 3.975989 3.089904 0.133138 C 1.569641 4.157634 3.555455 -0.151390 C 0.548081 3.432178 2.999798 0.139172 C 6.337601 5.230680 3.656825 0.114160 C 5.302032 4.434585 3.235076 -0.164078 C 4.009124 4.784418 3.580484 0.133237 C 3.841798 5.923619 4.371420 -0.161332 C 4.945923 6.647953 4.764384 0.158753 C -0.475098 6.798202 5.602876 0.575127 C -3.518396 9.195457 2.843363 0.635235 C 5.145671 10.548818 2.892170 0.610895 C 7.501381 2.234672 0.558160 0.572330 C -0.645153 7.907128 4.637985 0.150197 C 0.435680 8.609037 4.127381 -0.175596 C 0.249461 9.582291 3.167496 0.133137 C -1.052845 9.763936 2.701945 -0.151390 C -2.074405 9.038480 3.257602 0.139172 C 3.715115 10.836982 2.600575 0.114160 C 2.679546 10.040887 3.022324 -0.164079 C 1.386638 10.390720 2.676916 0.133236 C 6.464284 0.317317 1.885980 -0.161332 C 7.568409 1.041651 1.493016 0.158753 C 4.672440 10.020704 11.860276 0.575127 C 7.715738 7.623449 9.100763 0.635235 C -0.948329 6.270088 9.149570 0.610895 C 1.940933 3.371630 6.815560 0.572330 C 4.842495 8.911778 10.895385 0.150197 C 3.761662 8.209869 10.384781 -0.175596 C 3.947881 7.236615 9.424896 0.133138 C 5.250187 7.054970 8.959345 -0.151390 C 6.271747 7.780426 9.515002 0.139172 C 0.482227 5.981924 8.857975 0.114160 C 1.517796 6.778019 9.279724 -0.164078 C 2.810704 6.428186 8.934316 0.133237 C 2.978030 5.288985 8.143380 -0.161332 C 1.873905 4.564651 7.750416 0.158753 N 8.718081 3.058798 8.262271 -0.384009 N -1.984681 10.505089 10.660107 -0.374568 N 0.724233 2.547504 2.004871 -0.384009 N 6.182023 6.313817 4.402707 -0.374568 N -1.898253 8.153806 4.252529 -0.384009 N 8.804509 0.707515 1.854693 -0.374568 N 6.095595 8.665100 10.509929 -0.384009 N 0.637805 4.898787 8.112093 -0.374568 O 8.381566 4.812450 6.316220 -0.749406 O 6.207285 4.921212 6.764249 -0.494991 O -0.896704 2.461167 8.810419 -0.656206 O 10.613485 1.521550 10.760225 -0.613796 O -4.428929 11.038809 9.826621 -0.539773 O 1.457578 1.848958 9.158331 -0.474756 O -1.813883 8.556338 12.360868 -0.693093 O 0.425815 8.537277 12.236971 -0.547899 O 1.060748 0.793852 0.058820 -0.749406 O 3.235029 0.685090 0.506849 -0.494991 O 10.339018 3.145135 2.553019 -0.656206 O -1.171171 4.084752 4.502825 -0.613796 O 8.626271 5.780097 3.569221 -0.539773 O 7.984736 3.757344 2.900931 -0.474755 O 6.011225 8.262568 6.103468 -0.693093 O 3.771527 8.281629 5.979571 -0.547899 O -1.561738 6.400154 6.198580 -0.749406 O 0.612543 6.291392 5.750551 -0.494991 O 7.716532 8.751437 3.704381 -0.656206 O -3.793657 9.691054 1.754575 -0.613796 O 11.248757 0.173795 2.688179 -0.539773 O 5.362250 9.363646 3.356469 -0.474756 O 8.633711 2.656266 0.153932 -0.693093 O 6.394013 2.675327 0.277829 -0.547899 O 5.759080 10.418752 12.455980 -0.749407 O 3.584799 10.527514 12.007951 -0.494991 O -3.519190 8.067469 9.961781 -0.656207 O 7.990999 7.127852 8.011975 -0.613796 O -1.806443 5.432507 8.945579 -0.539773 O -1.164908 7.455260 9.613869 -0.474755 O 0.808603 2.950036 6.411332 -0.693093 O 3.048301 2.930975 6.535229 -0.547899 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 Sm -1.374500 3.978568 6.892526 1.973346 144.966539 0.36335006E+04 0.12942827E+06 17.995909 16.162421 2.665172 2.491019 0.999371 83.891270 203.707575 0.637798 0.269599 -1.331361 -0.001155 -0.005375 -0.076803 0.076999 -0.046889 0.012542 0.070090 -0.360918 -0.052989 -0.180638 -0.034563 0.215200 19.738148 20.408941 0.681499 -1.064337 15.870008 -3.171463 22.935494 0.000018 2 Sm 10.816814 1.627734 0.635126 1.973348 144.966308 0.36334932E+04 0.12942794E+06 17.995885 16.162400 2.665172 2.491019 0.999371 83.891241 203.707419 0.637799 0.269599 -1.331362 0.001155 0.005374 -0.076803 0.076999 -0.046889 -0.012542 -0.070089 -0.360918 -0.052989 -0.180637 -0.034563 0.215200 19.738121 20.408914 0.681498 1.064336 15.869987 3.171459 22.935462 0.000018 3 Sm 8.194328 7.234036 5.622274 1.973346 144.966685 0.36335052E+04 0.12942848E+06 17.995924 16.162433 2.665172 2.491019 0.999371 83.891289 203.707672 0.637798 0.269599 -1.331361 0.001155 0.005375 0.076803 0.076999 -0.046889 0.012542 0.070090 -0.360918 -0.052989 -0.180638 -0.034563 0.215201 19.738164 20.408958 0.681501 -1.064338 15.870020 -3.171467 22.935515 0.000018 4 Sm -3.996986 9.584870 11.879674 1.973347 144.966439 0.36334973E+04 0.12942812E+06 17.995898 16.162411 2.665172 2.491019 0.999371 83.891259 203.707508 0.637799 0.269599 -1.331361 -0.001155 -0.005374 0.076803 0.076999 -0.046889 -0.012542 -0.070089 -0.360918 -0.052988 -0.180637 -0.034563 0.215200 19.738136 20.408928 0.681499 1.064337 15.869999 3.171462 22.935481 0.000018 5 H 0.660414 1.930810 8.980620 0.420939 0.356151 0.19431204E+01 0.13964505E+02 0.973649 0.925135 -1.256102 2.455718 0.999863 2.298551 6.312584 0.515987 1.651739 -0.637840 -0.008260 0.001150 -0.006304 0.010454 0.004417 -0.000529 -0.000696 -0.014399 0.002650 -0.008899 0.000802 0.008097 1.001195 1.263897 -0.168408 0.092821 0.903205 -0.073345 0.836484 0.000002 6 H 5.527347 2.789696 8.079555 0.142785 0.950381 0.67380862E+01 0.63927599E+02 1.640042 1.549644 -1.349755 2.257341 0.994443 3.513300 9.949445 0.483054 1.336468 -0.695170 -0.031009 0.005447 -0.012171 0.033755 -0.000267 0.000623 0.002625 0.011877 0.000311 -0.006982 0.001029 0.005953 1.666918 2.109498 -0.078355 0.167761 1.462205 -0.201150 1.429051 0.000007 7 H 8.046479 0.839824 10.493660 0.138739 0.918017 0.64774498E+01 0.61722908E+02 1.689374 1.585983 -1.390532 2.232636 0.993423 3.779744 11.237176 0.441407 1.456212 -0.670812 0.003566 -0.019045 0.027018 0.033248 0.000143 -0.004942 -0.003738 0.002304 0.003224 -0.005859 -0.000926 0.006785 1.738489 1.556444 -0.063294 0.128019 1.802593 -0.486000 1.856430 0.000002 8 H 3.976503 1.931932 8.981872 0.141826 0.961245 0.67812486E+01 0.64504169E+02 1.659722 1.560614 -1.322831 2.271245 0.994744 3.528067 10.036863 0.478096 1.346829 -0.693138 -0.004438 0.029610 -0.017503 0.034682 0.000506 -0.000228 -0.004398 -0.012523 -0.013072 -0.005726 -0.004102 0.009828 1.693124 1.591465 -0.060392 0.049387 1.909325 -0.481229 1.578583 0.000005 9 H 1.207200 10.627306 10.889127 0.141015 0.941308 0.66823135E+01 0.63831560E+02 1.684216 1.585783 -1.378066 2.239991 0.994614 3.680960 10.767852 0.454365 1.411212 -0.679709 0.029914 -0.007380 0.011596 0.032921 -0.000420 -0.001787 0.002603 0.008365 -0.004284 -0.005290 -0.000217 0.005506 1.723795 2.209584 -0.145999 0.157863 1.543191 -0.111212 1.418609 0.000003 10 H 8.781900 3.675492 2.723220 0.420939 0.356151 0.19431198E+01 0.13964501E+02 0.973650 0.925135 -1.256102 2.455718 0.999863 2.298551 6.312585 0.515987 1.651740 -0.637840 0.008260 -0.001150 -0.006304 0.010454 0.004417 0.000529 0.000696 -0.014399 0.002650 -0.008899 0.000802 0.008097 1.001195 1.263897 -0.168408 -0.092821 0.903205 0.073345 0.836484 0.000002 11 H 3.914967 2.816606 1.822155 0.142785 0.950381 0.67380876E+01 0.63927612E+02 1.640042 1.549644 -1.349755 2.257341 0.994443 3.513300 9.949443 0.483054 1.336467 -0.695170 0.031009 -0.005447 -0.012171 0.033755 -0.000267 -0.000623 -0.002625 0.011877 0.000311 -0.006982 0.001029 0.005953 1.666918 2.109498 -0.078355 -0.167761 1.462205 0.201150 1.429050 0.000007 12 H 1.395835 4.766478 4.236260 0.138739 0.918017 0.64774530E+01 0.61722945E+02 1.689375 1.585984 -1.390533 2.232636 0.993423 3.779745 11.237179 0.441407 1.456211 -0.670812 -0.003566 0.019045 0.027018 0.033248 0.000143 0.004942 0.003738 0.002304 0.003224 -0.005859 -0.000926 0.006785 1.738489 1.556444 -0.063294 -0.128019 1.802593 0.486000 1.856431 0.000002 13 H 5.465811 3.674370 2.724472 0.141826 0.961245 0.67812463E+01 0.64504140E+02 1.659721 1.560614 -1.322831 2.271246 0.994744 3.528066 10.036859 0.478096 1.346829 -0.693138 0.004438 -0.029611 -0.017503 0.034682 0.000506 0.000228 0.004398 -0.012523 -0.013072 -0.005726 -0.004102 0.009828 1.693124 1.591464 -0.060392 -0.049387 1.909324 0.481229 1.578582 0.000005 14 H 2.990142 6.191600 4.631727 0.141015 0.941308 0.66823153E+01 0.63831585E+02 1.684216 1.585784 -1.378067 2.239991 0.994613 3.680961 10.767858 0.454365 1.411212 -0.679709 -0.029914 0.007380 0.011596 0.032921 -0.000420 0.001787 -0.002603 0.008365 -0.004284 -0.005290 -0.000217 0.005506 1.723795 2.209585 -0.145999 -0.157863 1.543191 0.111212 1.418610 0.000003 15 H 6.159414 9.281794 3.534180 0.420939 0.356151 0.19431204E+01 0.13964505E+02 0.973649 0.925135 -1.256102 2.455718 0.999863 2.298551 6.312584 0.515987 1.651739 -0.637840 0.008260 -0.001150 0.006304 0.010454 0.004417 -0.000529 -0.000696 -0.014399 0.002650 -0.008899 0.000802 0.008097 1.001195 1.263897 -0.168408 0.092821 0.903205 -0.073345 0.836484 0.000002 16 H 1.292481 8.422908 4.435245 0.142785 0.950380 0.67380785E+01 0.63927508E+02 1.640041 1.549643 -1.349754 2.257342 0.994443 3.513298 9.949438 0.483054 1.336468 -0.695170 0.031009 -0.005447 0.012171 0.033755 -0.000267 0.000623 0.002625 0.011877 0.000311 -0.006982 0.001029 0.005953 1.666917 2.109497 -0.078354 0.167761 1.462204 -0.201150 1.429050 0.000007 17 H -1.226651 10.372780 2.021140 0.138739 0.918017 0.64774550E+01 0.61722967E+02 1.689375 1.585984 -1.390532 2.232636 0.993423 3.779745 11.237178 0.441407 1.456211 -0.670812 -0.003566 0.019045 -0.027018 0.033248 0.000143 -0.004942 -0.003738 0.002304 0.003224 -0.005859 -0.000926 0.006785 1.738490 1.556444 -0.063294 0.128019 1.802593 -0.486000 1.856431 0.000002 18 H 2.843325 9.280672 3.532928 0.141826 0.961245 0.67812451E+01 0.64504127E+02 1.659721 1.560614 -1.322831 2.271246 0.994744 3.528066 10.036859 0.478096 1.346829 -0.693138 0.004438 -0.029610 0.017503 0.034682 0.000506 -0.000228 -0.004398 -0.012523 -0.013072 -0.005726 -0.004102 0.009828 1.693123 1.591464 -0.060392 0.049387 1.909324 -0.481229 1.578582 0.000005 19 H 5.612628 0.585298 1.625673 0.141015 0.941307 0.66823104E+01 0.63831523E+02 1.684215 1.585783 -1.378065 2.239991 0.994614 3.680959 10.767849 0.454365 1.411212 -0.679709 -0.029914 0.007380 -0.011596 0.032921 -0.000420 -0.001787 0.002603 0.008365 -0.004284 -0.005290 -0.000217 0.005506 1.723794 2.209584 -0.145999 0.157863 1.543190 -0.111212 1.418609 0.000003 20 H -1.962072 7.537112 9.791580 0.420939 0.356151 0.19431192E+01 0.13964496E+02 0.973650 0.925135 -1.256102 2.455718 0.999863 2.298551 6.312586 0.515987 1.651741 -0.637840 -0.008260 0.001150 0.006304 0.010454 0.004417 0.000529 0.000696 -0.014399 0.002650 -0.008899 0.000802 0.008097 1.001195 1.263897 -0.168408 -0.092821 0.903205 0.073345 0.836484 0.000002 21 H 2.904861 8.395998 10.692645 0.142785 0.950380 0.67380785E+01 0.63927508E+02 1.640041 1.549643 -1.349755 2.257342 0.994443 3.513298 9.949438 0.483054 1.336468 -0.695170 -0.031009 0.005447 0.012171 0.033755 -0.000267 -0.000623 -0.002625 0.011877 0.000311 -0.006982 0.001029 0.005953 1.666917 2.109497 -0.078354 -0.167761 1.462204 0.201150 1.429050 0.000007 22 H 5.423993 6.446126 8.278540 0.138739 0.918017 0.64774532E+01 0.61722949E+02 1.689375 1.585984 -1.390533 2.232636 0.993423 3.779745 11.237180 0.441407 1.456212 -0.670812 0.003566 -0.019045 -0.027018 0.033248 0.000143 0.004942 0.003738 0.002304 0.003224 -0.005859 -0.000926 0.006785 1.738490 1.556445 -0.063294 -0.128019 1.802594 0.486000 1.856431 0.000002 23 H 1.354017 7.538234 9.790328 0.141826 0.961245 0.67812463E+01 0.64504140E+02 1.659721 1.560614 -1.322831 2.271245 0.994744 3.528066 10.036859 0.478096 1.346829 -0.693138 -0.004438 0.029611 0.017503 0.034682 0.000506 0.000228 0.004398 -0.012523 -0.013072 -0.005726 -0.004102 0.009828 1.693124 1.591464 -0.060392 -0.049387 1.909324 0.481229 1.578582 0.000005 24 H 3.829686 5.021004 7.883073 0.141015 0.941307 0.66823119E+01 0.63831543E+02 1.684216 1.585784 -1.378066 2.239991 0.994614 3.680960 10.767854 0.454365 1.411212 -0.679709 0.029914 -0.007380 -0.011596 0.032921 -0.000420 0.001787 -0.002603 0.008365 -0.004284 -0.005289 -0.000217 0.005506 1.723795 2.209584 -0.145999 -0.157863 1.543191 0.111212 1.418610 0.000004 25 C 7.294926 4.414402 6.911924 0.575127 23.369568 0.24527873E+03 0.50700119E+04 7.546105 5.557382 -0.053169 2.037224 0.999416 22.608676 63.874571 0.627545 0.472185 -1.016567 0.022971 0.057081 -0.055048 0.082561 0.038230 0.025904 0.097239 -0.029376 0.171787 -0.089208 -0.046470 0.135678 8.949502 9.498987 -1.251151 -0.138334 9.115610 -4.205528 8.233910 0.000006 26 C 10.338224 2.017147 9.671437 0.635235 23.117316 0.23248763E+03 0.47394263E+04 7.506508 5.449955 -0.112792 2.037548 0.999079 21.689286 60.758428 0.627138 0.479090 -1.013370 0.094554 -0.015655 0.022454 0.098437 -0.009364 -0.018208 0.063906 -0.175890 -0.175864 -0.086979 -0.052118 0.139097 8.779405 10.788542 -0.219313 0.633536 5.814651 -3.257789 9.735023 0.000009 27 C 1.674157 0.663786 9.622630 0.610895 21.908344 0.23574675E+03 0.48006983E+04 7.236262 5.459316 0.070400 2.101420 0.999658 21.271618 58.676595 0.634432 0.474091 -1.020670 -0.080862 0.043549 -0.039726 0.100066 -0.006119 -0.007755 0.047774 -0.046599 0.247042 -0.065288 -0.036722 0.102011 8.308654 10.654358 -0.956253 1.279549 9.078413 -2.353664 5.193189 0.000006 28 C -0.681553 8.977932 11.956640 0.572330 22.107299 0.26590291E+03 0.56233431E+04 7.349618 5.885130 -0.322885 1.948320 0.998489 23.310037 67.194691 0.592945 0.488450 -1.005316 -0.022989 -0.065874 0.061762 0.093180 0.025203 0.005966 0.072761 -0.081875 0.133897 -0.073383 -0.034696 0.108078 8.013321 9.447492 -0.734530 -0.112362 7.820966 -2.300586 6.771505 0.000003 29 C 7.464981 3.305476 7.876815 0.150197 33.837865 0.35996136E+03 0.80479360E+04 9.200898 6.388938 0.023865 2.036825 0.999284 25.165417 69.850791 0.644236 0.425239 -1.061880 0.035142 -0.030177 0.062323 0.077651 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0.092632 -0.014645 0.001911 -0.014082 -0.163461 0.034610 -0.088805 0.008606 0.080199 11.416798 8.430225 -1.542536 -2.519590 8.567092 5.211790 17.253078 0.000003 101 O 8.626271 5.780097 3.569221 -0.539773 32.498559 0.51832297E+03 0.12360264E+05 8.106867 7.125702 0.277245 2.146682 0.996993 27.253936 71.605364 0.699186 0.367355 -1.131226 0.034387 -0.019699 -0.049977 0.063782 0.043292 0.033093 -0.050906 -0.016151 0.156639 -0.093662 0.013798 0.079864 8.656522 9.980587 3.287291 0.381413 10.036188 0.973917 5.952791 0.000007 102 O 7.984736 3.757344 2.900931 -0.474755 28.064294 0.38134116E+03 0.84854080E+04 7.533256 6.141108 0.019349 2.117907 0.994253 24.695031 64.227214 0.742226 0.370861 -1.120121 -0.013948 0.029571 0.001715 0.032741 -0.042502 -0.015046 0.014785 -0.074193 0.012547 -0.059459 -0.001721 0.061180 8.430416 8.426610 -2.879986 -1.559622 10.694138 3.507876 6.170499 0.000011 103 O 6.011225 8.262568 6.103468 -0.693093 39.657463 0.68709933E+03 0.17629146E+05 9.258855 8.208525 0.041651 2.010649 0.996327 30.978669 85.177472 0.649161 0.367741 -1.127862 -0.093408 0.032156 0.004551 0.098893 0.043484 0.024230 -0.055779 0.067495 0.030668 -0.095186 0.044231 0.050955 9.742238 12.189946 1.521821 2.216862 7.608262 0.967418 9.428505 0.000008 104 O 3.771527 8.281629 5.979571 -0.547899 29.510985 0.46122775E+03 0.10669772E+05 7.425846 6.585377 0.787204 2.296388 0.997758 27.366204 70.542449 0.750912 0.352596 -1.144243 0.038002 -0.007135 0.001579 0.038698 -0.023134 -0.017284 -0.102206 0.094817 0.003402 -0.133164 0.051453 0.081711 7.692365 10.214441 -2.384494 -1.039368 6.510472 0.452311 6.352183 0.000022 105 O -1.561738 6.400154 6.198580 -0.749406 53.642642 0.89441000E+03 0.24516648E+05 11.506631 9.478017 -0.327270 1.881531 0.995466 32.685619 92.949606 0.593270 0.376643 -1.120923 0.053239 0.012119 -0.011897 0.055882 0.075116 -0.035282 0.043525 0.058525 0.065141 -0.114401 0.043937 0.070464 13.136738 16.072698 2.245499 -4.221441 10.440670 -3.720423 12.896846 -0.000000 106 O 0.612543 6.291392 5.750551 -0.494991 34.327208 0.51765278E+03 0.12315049E+05 8.418072 7.117816 0.378305 2.202424 0.992729 26.415587 68.858427 0.701491 0.367017 -1.133806 -0.001425 0.005837 0.018351 0.019310 -0.041070 0.037974 0.079911 0.026734 0.052199 -0.111437 0.031091 0.080346 9.274890 12.203517 -3.613407 1.496925 8.188983 -1.630217 7.432171 0.000004 107 O 7.716532 8.751437 3.704381 -0.656206 44.475701 0.65478057E+03 0.16533816E+05 10.016144 7.964993 0.058495 2.038992 0.997970 29.451848 79.312741 0.667609 0.363334 -1.135712 -0.026307 0.030612 -0.066700 0.077962 0.014645 -0.059421 0.029568 -0.047079 -0.034454 -0.082784 0.029871 0.052914 11.392055 14.228260 1.488135 -3.605477 8.940522 -4.136687 11.007383 0.000010 108 O -3.793657 9.691054 1.754575 -0.613796 43.998259 0.63183883E+03 0.15833396E+05 9.961429 7.899211 0.136476 2.083769 0.995770 28.663810 77.223214 0.660003 0.370333 -1.128844 0.001193 0.037766 0.084576 0.092632 -0.014645 -0.001911 0.014082 -0.163461 0.034611 -0.088805 0.008606 0.080199 11.416803 8.430228 -1.542537 2.519591 8.567096 -5.211792 17.253086 0.000003 109 O 11.248757 0.173795 2.688179 -0.539773 32.498545 0.51832266E+03 0.12360255E+05 8.106865 7.125700 0.277247 2.146682 0.996993 27.253930 71.605339 0.699186 0.367355 -1.131227 0.034387 -0.019699 0.049977 0.063783 0.043292 -0.033093 0.050906 -0.016151 0.156639 -0.093662 0.013797 0.079864 8.656519 9.980584 3.287290 -0.381413 10.036184 -0.973916 5.952789 0.000007 110 O 5.362250 9.363646 3.356469 -0.474756 28.064298 0.38134123E+03 0.84854100E+04 7.533257 6.141109 0.019349 2.117907 0.994253 24.695033 64.227222 0.742226 0.370861 -1.120121 -0.013948 0.029572 -0.001715 0.032741 -0.042502 0.015046 -0.014785 -0.074193 0.012547 -0.059459 -0.001721 0.061180 8.430417 8.426611 -2.879987 1.559622 10.694140 -3.507877 6.170500 0.000012 111 O 8.633711 2.656266 0.153932 -0.693093 39.657520 0.68710058E+03 0.17629187E+05 9.258865 8.208534 0.041649 2.010649 0.996327 30.978689 85.177559 0.649160 0.367741 -1.127862 -0.093408 0.032155 -0.004551 0.098892 0.043484 -0.024230 0.055779 0.067495 0.030668 -0.095186 0.044231 0.050955 9.742249 12.189960 1.521823 -2.216864 7.608270 -0.967419 9.428516 0.000008 112 O 6.394013 2.675327 0.277829 -0.547899 29.511021 0.46122845E+03 0.10669792E+05 7.425853 6.585382 0.787201 2.296387 0.997758 27.366219 70.542507 0.750912 0.352596 -1.144243 0.038002 -0.007136 -0.001579 0.038698 -0.023134 0.017284 0.102206 0.094817 0.003402 -0.133165 0.051453 0.081711 7.692372 10.214451 -2.384497 1.039369 6.510477 -0.452312 6.352188 0.000022 113 O 5.759080 10.418752 12.455980 -0.749407 53.642668 0.89441051E+03 0.24516666E+05 11.506636 9.478021 -0.327271 1.881531 0.995466 32.685626 92.949641 0.593269 0.376643 -1.120922 -0.053239 -0.012119 -0.011897 0.055882 0.075116 0.035283 -0.043525 0.058525 0.065141 -0.114401 0.043937 0.070464 13.136744 16.072704 2.245500 4.221443 10.440675 3.720425 12.896852 -0.000000 114 O 3.584799 10.527514 12.007951 -0.494991 34.327210 0.51765282E+03 0.12315050E+05 8.418073 7.117817 0.378305 2.202424 0.992729 26.415587 68.858430 0.701491 0.367017 -1.133806 0.001425 -0.005837 0.018351 0.019310 -0.041070 -0.037974 -0.079911 0.026734 0.052199 -0.111437 0.031091 0.080346 9.274891 12.203519 -3.613408 -1.496925 8.188984 1.630217 7.432171 0.000004 115 O -3.519190 8.067469 9.961781 -0.656207 44.475727 0.65478103E+03 0.16533831E+05 10.016148 7.964996 0.058494 2.038991 0.997970 29.451857 79.312776 0.667609 0.363334 -1.135712 0.026307 -0.030612 -0.066700 0.077962 0.014645 0.059421 -0.029568 -0.047078 -0.034454 -0.082784 0.029871 0.052913 11.392060 14.228268 1.488135 3.605478 8.940525 4.136689 11.007387 0.000010 116 O 7.990999 7.127852 8.011975 -0.613796 43.998238 0.63183845E+03 0.15833383E+05 9.961426 7.899209 0.136477 2.083770 0.995770 28.663801 77.223181 0.660003 0.370333 -1.128844 -0.001193 -0.037766 0.084575 0.092632 -0.014645 0.001911 -0.014082 -0.163461 0.034610 -0.088805 0.008606 0.080199 11.416800 8.430225 -1.542536 -2.519591 8.567093 5.211790 17.253081 0.000003 117 O -1.806443 5.432507 8.945579 -0.539773 32.498566 0.51832310E+03 0.12360268E+05 8.106869 7.125704 0.277245 2.146682 0.996993 27.253937 71.605373 0.699186 0.367355 -1.131226 -0.034387 0.019699 0.049977 0.063782 0.043292 0.033093 -0.050906 -0.016151 0.156639 -0.093662 0.013798 0.079864 8.656524 9.980590 3.287291 0.381413 10.036190 0.973917 5.952793 0.000007 118 O -1.164908 7.455260 9.613869 -0.474755 28.064298 0.38134123E+03 0.84854101E+04 7.533257 6.141109 0.019348 2.117907 0.994253 24.695032 64.227221 0.742226 0.370861 -1.120121 0.013948 -0.029571 -0.001715 0.032741 -0.042502 -0.015046 0.014785 -0.074193 0.012547 -0.059459 -0.001721 0.061180 8.430417 8.426611 -2.879987 -1.559622 10.694140 3.507877 6.170500 0.000011 119 O 0.808603 2.950036 6.411332 -0.693093 39.657483 0.68709977E+03 0.17629160E+05 9.258858 8.208528 0.041650 2.010649 0.996327 30.978676 85.177503 0.649161 0.367741 -1.127862 0.093408 -0.032156 -0.004551 0.098892 0.043484 0.024230 -0.055779 0.067495 0.030668 -0.095186 0.044231 0.050955 9.742242 12.189951 1.521822 2.216863 7.608265 0.967418 9.428509 0.000008 120 O 3.048301 2.930975 6.535229 -0.547899 29.511000 0.46122803E+03 0.10669780E+05 7.425849 6.585379 0.787203 2.296387 0.997758 27.366209 70.542471 0.750912 0.352596 -1.144243 -0.038002 0.007136 -0.001580 0.038698 -0.023134 -0.017284 -0.102206 0.094817 0.003403 -0.133165 0.051453 0.081711 7.692369 10.214445 -2.384495 -1.039368 6.510474 0.452311 6.352186 0.000022 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 0.000952 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= 43424 The rms potential error without charges in kcal/mol is= 7.78363 The rms potential error with partial charges in kcal/mol is= 1.30792 The RRMSE value at monopole order= 0.16803 The rms potential error with partial charges and cloud penetration in kcal/mol is= 1.29765 The RRMSE value at monopole order with cloud penetration is= 0.16672 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.92752 The RRMSE value at dipole order= 0.11916 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.91394 The RRMSE value at dipole order with cloud penetration= 0.11742 ****************************************************** 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.