190 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 15.354000 0.000000 0.000000 }, { 0.000000 15.514000 0.000000 }, { 0.000000 -7.757000 13.435518 }] Pr 11.515500 7.757000 4.478596 1.871983 Pr 11.515500 0.000000 8.956922 1.871983 Pr 3.838500 0.000000 8.956922 1.871983 Pr 3.838500 7.757000 4.478596 1.871983 Fe 0.000000 3.878500 6.717759 1.004411 Fe 0.000000 -3.878500 6.717759 1.004503 Fe 0.000000 7.757000 0.000000 1.004510 Fe 7.677000 -3.878500 6.717759 1.004382 Fe 7.677000 3.878500 6.717759 1.004470 Fe 7.677000 7.757000 0.000000 1.004447 H 12.964918 6.359189 9.576837 0.128437 H 12.964918 12.871190 3.139881 0.128434 H 12.964918 4.040621 0.718800 0.128436 H 12.964918 1.397811 3.858681 0.128437 H 12.964918 -5.114190 10.295637 0.128434 H 12.964918 3.716379 12.716718 0.128436 H 10.066082 -1.397811 3.858681 0.128438 H 10.066082 5.114190 10.295637 0.128435 H 10.066082 -3.716379 12.716718 0.128436 H 10.066082 9.154811 9.576837 0.128438 H 10.066082 2.642810 3.139881 0.128435 H 10.066082 11.473379 0.718800 0.128436 H 2.389082 1.397811 3.858681 0.128437 H 2.389082 -5.114190 10.295637 0.128434 H 2.389082 3.716379 12.716718 0.128436 H 2.389082 6.359189 9.576837 0.128437 H 2.389082 12.871190 3.139881 0.128434 H 2.389082 4.040621 0.718800 0.128436 H 5.287918 9.154811 9.576837 0.128438 H 5.287918 2.642810 3.139881 0.128435 H 5.287918 11.473379 0.718800 0.128436 H 5.287918 -1.397811 3.858681 0.128438 H 5.287918 5.114190 10.295637 0.128435 H 5.287918 -3.716379 12.716718 0.128436 H 11.515500 7.757000 10.745727 0.099628 H 11.515500 13.184573 1.344895 0.099625 H 11.515500 2.329427 1.344895 0.099624 H 11.515500 -0.000000 2.689791 0.099628 H 11.515500 -5.427573 12.090623 0.099625 H 11.515500 5.427573 12.090623 0.099624 H 3.838500 -0.000000 2.689791 0.099628 H 3.838500 -5.427573 12.090623 0.099625 H 3.838500 5.427573 12.090623 0.099624 H 3.838500 7.757000 10.745727 0.099628 H 3.838500 13.184573 1.344895 0.099625 H 3.838500 2.329427 1.344895 0.099624 C 12.338474 6.941739 7.745576 0.141103 C 12.376859 6.920020 9.124060 -0.136269 C 13.219794 6.062871 6.884359 0.585384 C 12.338474 10.993996 3.551007 0.141132 C 12.376859 12.198658 2.880575 -0.136278 C 13.219794 10.687595 4.742738 0.585390 C 12.338474 5.335265 2.138934 0.141139 C 12.376859 4.152322 1.430883 -0.136277 C 13.219794 6.520534 1.808421 0.585388 C 12.338474 0.815261 5.689942 0.141103 C 12.376859 0.836980 4.311458 -0.136269 C 13.219794 1.694129 6.551159 0.585384 C 12.338474 -3.236996 9.884511 0.141132 C 12.376859 -4.441658 10.554943 -0.136278 C 13.219794 -2.930595 8.692780 0.585390 C 12.338474 2.421735 11.296584 0.141139 C 12.376859 3.604678 12.004635 -0.136277 C 13.219794 1.236466 11.627097 0.585388 C 10.692526 -0.815261 5.689942 0.141105 C 10.654141 -0.836980 4.311458 -0.136270 C 9.811206 -1.694129 6.551159 0.585382 C 10.692526 3.236996 9.884511 0.141131 C 10.654141 4.441658 10.554943 -0.136279 C 9.811206 2.930595 8.692780 0.585388 C 10.692526 -2.421735 11.296584 0.141140 C 10.654141 -3.604678 12.004635 -0.136276 C 9.811206 -1.236466 11.627097 0.585389 C 10.692526 8.572261 7.745576 0.141105 C 10.654141 8.593980 9.124060 -0.136270 C 9.811206 9.451129 6.884359 0.585382 C 10.692526 4.520004 3.551007 0.141131 C 10.654141 3.315342 2.880575 -0.136279 C 9.811206 4.826405 4.742738 0.585388 C 10.692526 10.178735 2.138934 0.141140 C 10.654141 11.361678 1.430883 -0.136276 C 9.811206 8.993466 1.808421 0.585389 C 3.015526 0.815261 5.689942 0.141103 C 2.977141 0.836980 4.311458 -0.136270 C 2.134206 1.694129 6.551159 0.585384 C 3.015526 -3.236996 9.884511 0.141132 C 2.977141 -4.441658 10.554943 -0.136278 C 2.134206 -2.930595 8.692780 0.585390 C 3.015526 2.421735 11.296584 0.141139 C 2.977141 3.604678 12.004635 -0.136277 C 2.134206 1.236466 11.627097 0.585388 C 3.015526 6.941739 7.745576 0.141103 C 2.977141 6.920020 9.124060 -0.136269 C 2.134206 6.062871 6.884359 0.585384 C 3.015526 10.993996 3.551007 0.141132 C 2.977141 12.198658 2.880575 -0.136278 C 2.134206 10.687595 4.742738 0.585390 C 3.015526 5.335265 2.138934 0.141139 C 2.977141 4.152322 1.430883 -0.136276 C 2.134206 6.520534 1.808421 0.585388 C 4.661474 8.572261 7.745576 0.141105 C 4.699859 8.593980 9.124060 -0.136270 C 5.542794 9.451129 6.884359 0.585382 C 4.661474 4.520004 3.551007 0.141131 C 4.699859 3.315342 2.880575 -0.136279 C 5.542794 4.826405 4.742738 0.585388 C 4.661474 10.178735 2.138934 0.141140 C 4.699859 11.361678 1.430883 -0.136276 C 5.542794 8.993466 1.808421 0.585389 C 4.661474 -0.815261 5.689942 0.141105 C 4.699859 -0.836980 4.311458 -0.136270 C 5.542794 -1.694129 6.551159 0.585382 C 4.661474 3.236996 9.884511 0.141131 C 4.699859 4.441658 10.554943 -0.136279 C 5.542794 2.930595 8.692780 0.585388 C 4.661474 -2.421735 11.296584 0.141140 C 4.699859 -3.604678 12.004635 -0.136276 C 5.542794 -1.236466 11.627097 0.585389 C 11.515500 7.757000 9.815989 -0.050326 C 11.515500 12.379396 1.809764 -0.050334 C 11.515500 3.134604 1.809764 -0.050335 C 11.515500 0.000000 3.619529 -0.050326 C 11.515500 -4.622396 11.625754 -0.050334 C 11.515500 4.622396 11.625754 -0.050335 C 3.838500 0.000000 3.619529 -0.050326 C 3.838500 -4.622396 11.625754 -0.050334 C 3.838500 4.622396 11.625754 -0.050335 C 3.838500 7.757000 9.815989 -0.050326 C 3.838500 12.379396 1.809764 -0.050334 C 3.838500 3.134604 1.809764 -0.050335 N 11.515500 7.757000 7.064664 -0.326233 N 11.515500 9.996679 3.185427 -0.326309 N 11.515500 5.517321 3.185427 -0.326311 N 11.515500 0.000000 6.370854 -0.326233 N 11.515500 -2.239679 10.250091 -0.326309 N 11.515500 2.239679 10.250091 -0.326311 N 3.838500 0.000000 6.370854 -0.326233 N 3.838500 -2.239679 10.250091 -0.326309 N 3.838500 2.239679 10.250091 -0.326311 N 3.838500 7.757000 7.064664 -0.326233 N 3.838500 9.996679 3.185427 -0.326309 N 3.838500 5.517321 3.185427 -0.326310 O 13.188779 6.278516 5.624108 -0.612250 O 13.906118 5.198741 7.456712 -0.531024 O 13.188779 9.488362 5.186110 -0.612262 O 13.906118 11.615332 5.204920 -0.531043 O 13.188779 7.504122 2.625300 -0.612261 O 13.906118 6.456927 0.773886 -0.531040 O 13.188779 1.478484 7.811410 -0.612250 O 13.906118 2.558259 5.978806 -0.531024 O 13.188779 -1.731362 8.249408 -0.612262 O 13.906118 -3.858332 8.230598 -0.531043 O 13.188779 0.252878 10.810218 -0.612261 O 13.906118 1.300073 12.661632 -0.531040 O 9.842221 -1.478484 7.811410 -0.612253 O 9.124882 -2.558259 5.978806 -0.531012 O 9.842221 1.731362 8.249408 -0.612265 O 9.124882 3.858332 8.230598 -0.531033 O 9.842221 -0.252878 10.810218 -0.612261 O 9.124882 -1.300073 12.661632 -0.531028 O 9.842221 9.235484 5.624108 -0.612253 O 9.124882 10.315259 7.456712 -0.531012 O 9.842221 6.025638 5.186110 -0.612265 O 9.124882 3.898668 5.204920 -0.531034 O 9.842221 8.009878 2.625300 -0.612261 O 9.124882 9.057073 0.773886 -0.531028 O 2.165221 1.478484 7.811410 -0.612250 O 1.447882 2.558259 5.978806 -0.531024 O 2.165221 -1.731362 8.249408 -0.612263 O 1.447882 -3.858332 8.230598 -0.531043 O 2.165221 0.252878 10.810218 -0.612261 O 1.447882 1.300073 12.661632 -0.531040 O 2.165221 6.278516 5.624108 -0.612250 O 1.447882 5.198741 7.456712 -0.531023 O 2.165221 9.488362 5.186110 -0.612262 O 1.447882 11.615332 5.204920 -0.531043 O 2.165221 7.504122 2.625300 -0.612261 O 1.447882 6.456927 0.773886 -0.531040 O 5.511779 9.235484 5.624108 -0.612253 O 6.229118 10.315259 7.456712 -0.531012 O 5.511779 6.025638 5.186110 -0.612265 O 6.229118 3.898668 5.204920 -0.531034 O 5.511779 8.009878 2.625300 -0.612261 O 6.229118 9.057073 0.773886 -0.531028 O 5.511779 -1.478484 7.811410 -0.612253 O 6.229118 -2.558259 5.978806 -0.531012 O 5.511779 1.731362 8.249408 -0.612265 O 6.229118 3.858332 8.230598 -0.531033 O 5.511779 -0.252878 10.810218 -0.612261 O 6.229118 -1.300073 12.661632 -0.531028 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 Pr 11.515500 7.757000 4.478596 1.871983 224.796714 0.62015279E+04 0.25264700E+06 25.110652 22.161335 2.676462 2.417109 0.998149 96.565009 251.270730 0.506251 0.296978 -1.298752 0.000000 -0.000001 -0.000015 0.000015 -0.000009 -0.000001 -0.000000 0.408304 -0.408715 -0.136238 -0.136033 0.272271 27.354737 20.149273 0.000213 0.000034 30.957355 -0.000032 30.957584 -0.000496 2 Pr 11.515500 0.000000 8.956922 1.871983 224.796734 0.62015286E+04 0.25264705E+06 25.110659 22.161341 2.676459 2.417108 0.998149 96.565036 251.270844 0.506251 0.296978 -1.298752 -0.000001 0.000001 0.000015 0.000015 0.000009 0.000001 -0.000000 0.408304 -0.408716 -0.136239 -0.136033 0.272271 27.354745 20.149279 -0.000215 -0.000035 30.957364 -0.000033 30.957593 -0.000482 3 Pr 3.838500 0.000000 8.956922 1.871983 224.796729 0.62015284E+04 0.25264703E+06 25.110653 22.161336 2.676462 2.417109 0.998149 96.565011 251.270738 0.506251 0.296978 -1.298752 -0.000000 0.000001 0.000015 0.000015 -0.000009 -0.000000 0.000000 0.408304 -0.408713 -0.136238 -0.136033 0.272271 27.354738 20.149274 0.000213 0.000034 30.957356 -0.000032 30.957584 -0.000492 4 Pr 3.838500 7.757000 4.478596 1.871983 224.796730 0.62015285E+04 0.25264704E+06 25.110656 22.161339 2.676460 2.417108 0.998149 96.565026 251.270801 0.506251 0.296978 -1.298752 0.000001 -0.000001 -0.000015 0.000015 0.000009 0.000001 -0.000000 0.408305 -0.408714 -0.136238 -0.136034 0.272272 27.354742 20.149278 -0.000214 -0.000036 30.957359 -0.000033 30.957590 -0.000492 5 Fe 0.000000 3.878500 6.717759 1.004411 165.145790 0.31720092E+04 0.11459478E+06 23.531764 17.847578 0.055629 1.834135 0.999123 51.698767 147.917172 0.450215 0.376578 -1.167180 0.000000 0.000000 -0.000000 0.000000 -0.000000 0.000001 0.243980 0.167741 -0.263514 -0.309047 0.127790 0.181257 29.883385 41.870902 -0.000001 0.000000 36.102123 1.791269 11.677129 3.850453 6 Fe 0.000000 -3.878500 6.717759 1.004503 165.141876 0.31719046E+04 0.11458985E+06 23.531199 17.847110 0.055766 1.834176 0.999123 51.698542 147.914961 0.450229 0.376571 -1.167187 0.000000 -0.000000 0.000000 0.000000 0.000008 0.000000 -0.101508 0.414984 0.478199 -0.309181 0.127792 0.181389 29.882699 41.869953 -0.000002 -0.000003 16.231702 9.680446 31.546441 3.850493 7 Fe 0.000000 7.757000 0.000000 1.004510 165.138105 0.31718346E+04 0.11458656E+06 23.530751 17.846835 0.055790 1.834182 0.999123 51.698248 147.913070 0.450236 0.376568 -1.167191 -0.000000 -0.000000 0.000000 0.000000 -0.000001 -0.000001 -0.142734 -0.007610 -0.789530 -0.309019 0.127783 0.181236 29.882072 41.868896 0.000001 -0.000000 19.333996 -11.471534 28.443325 3.850524 8 Fe 7.677000 -3.878500 6.717759 1.004382 165.142251 0.31719590E+04 0.11459234E+06 23.531297 17.847338 0.055718 1.834159 0.999123 51.698652 147.915722 0.450223 0.376574 -1.167184 -0.000000 -0.000000 -0.000000 0.000000 0.000003 0.000005 -0.243808 0.167538 -0.263757 -0.308856 0.127729 0.181128 29.882661 41.869785 -0.000001 -0.000000 36.101255 -1.791235 11.676944 3.850447 9 Fe 7.677000 3.878500 6.717759 1.004470 165.149734 0.31720758E+04 0.11459763E+06 23.531888 17.847566 0.055786 1.834170 0.999123 51.699868 147.919951 0.450224 0.376570 -1.167188 -0.000000 0.000000 -0.000000 0.000000 -0.000003 -0.000000 0.101214 0.414995 0.478144 -0.309057 0.127807 0.181250 29.883666 41.871433 0.000001 -0.000000 16.232174 -9.680783 31.547392 3.850477 10 Fe 7.677000 7.757000 0.000000 1.004447 165.144025 0.31719850E+04 0.11459357E+06 23.531467 17.847411 0.055737 1.834165 0.999123 51.698882 147.916795 0.450222 0.376574 -1.167184 -0.000000 -0.000000 0.000000 0.000000 -0.000004 0.000006 0.142708 -0.007654 -0.789552 -0.309008 0.127765 0.181244 29.882915 41.870134 -0.000001 -0.000002 19.334474 11.471788 28.444135 3.850471 11 H 12.964918 6.359189 9.576837 0.128437 1.169629 0.86424067E+01 0.85530648E+02 1.757850 1.662331 -1.130777 2.349319 0.996918 3.369305 9.128685 0.516164 1.199034 -0.728722 0.024880 -0.020956 0.017773 0.037068 -0.010213 0.009101 -0.002984 0.006204 0.013419 -0.013551 -0.002333 0.015884 1.792848 1.775539 -0.383389 0.212390 1.890931 -0.318392 1.712073 -0.000016 12 H 12.964918 12.871190 3.139881 0.128434 1.169679 0.86428802E+01 0.85536660E+02 1.757912 1.662386 -1.130783 2.349313 0.996917 3.369390 9.129040 0.516150 1.199047 -0.728719 0.024880 0.025868 0.009262 0.037067 0.012987 0.004295 -0.002756 -0.003741 -0.016408 -0.013550 -0.002331 0.015881 1.792913 1.775604 0.375652 0.225845 2.032601 0.236658 1.570535 -0.000015 13 H 12.964918 4.040621 0.718800 0.128436 1.169646 0.86425610E+01 0.85532560E+02 1.757866 1.662345 -1.130780 2.349316 0.996918 3.369334 9.128785 0.516162 1.199032 -0.728722 0.024880 -0.004913 -0.027034 0.037067 -0.002774 -0.013395 0.005740 0.001430 -0.000903 -0.013550 -0.002332 0.015882 1.792865 1.775557 0.007760 -0.438228 1.481064 0.081749 2.121975 -0.000015 14 H 12.964918 1.397811 3.858681 0.128437 1.169629 0.86424118E+01 0.85530708E+02 1.757850 1.662331 -1.130778 2.349319 0.996918 3.369306 9.128687 0.516164 1.199033 -0.728722 0.024880 0.020956 -0.017773 0.037068 0.010213 -0.009101 -0.002984 0.006204 0.013419 -0.013551 -0.002333 0.015884 1.792848 1.775540 0.383389 -0.212391 1.890931 -0.318392 1.712074 -0.000016 15 H 12.964918 -5.114190 10.295637 0.128434 1.169680 0.86428882E+01 0.85536759E+02 1.757913 1.662386 -1.130784 2.349312 0.996917 3.369392 9.129046 0.516150 1.199047 -0.728719 0.024880 -0.025868 -0.009262 0.037067 -0.012987 -0.004295 -0.002756 -0.003741 -0.016408 -0.013550 -0.002331 0.015881 1.792914 1.775604 -0.375652 -0.225845 2.032602 0.236658 1.570535 -0.000015 16 H 12.964918 3.716379 12.716718 0.128436 1.169646 0.86425645E+01 0.85532598E+02 1.757866 1.662344 -1.130780 2.349316 0.996918 3.369335 9.128786 0.516162 1.199032 -0.728723 0.024880 0.004913 0.027034 0.037067 0.002774 0.013395 0.005740 0.001430 -0.000903 -0.013550 -0.002332 0.015882 1.792865 1.775556 -0.007760 0.438228 1.481064 0.081749 2.121975 -0.000015 17 H 10.066082 -1.397811 3.858681 0.128438 1.169632 0.86424308E+01 0.85530944E+02 1.757852 1.662332 -1.130774 2.349321 0.996918 3.369310 9.128701 0.516164 1.199033 -0.728722 -0.024880 -0.020956 -0.017772 0.037068 0.010212 0.009100 0.002984 0.006203 0.013418 -0.013550 -0.002332 0.015882 1.792850 1.775542 0.383391 0.212392 1.890933 0.318394 1.712076 -0.000016 18 H 10.066082 5.114190 10.295637 0.128435 1.169640 0.86425034E+01 0.85531805E+02 1.757856 1.662336 -1.130778 2.349316 0.996917 3.369325 9.128736 0.516165 1.199028 -0.728723 -0.024881 0.025869 -0.009262 0.037068 -0.012988 0.004294 0.002757 -0.003739 -0.016411 -0.013551 -0.002332 0.015883 1.792854 1.775546 -0.375632 0.225832 2.032529 -0.236645 1.570487 -0.000015 19 H 10.066082 -3.716379 12.716718 0.128436 1.169681 0.86428964E+01 0.85536885E+02 1.757917 1.662389 -1.130791 2.349311 0.996917 3.369389 9.129049 0.516149 1.199050 -0.728718 -0.024879 -0.004913 0.027034 0.037067 0.002774 -0.013394 -0.005740 0.001428 -0.000900 -0.013550 -0.002332 0.015882 1.792918 1.775609 -0.007761 -0.438249 1.481102 -0.081752 2.122044 -0.000015 20 H 10.066082 9.154811 9.576837 0.128438 1.169632 0.86424346E+01 0.85530988E+02 1.757852 1.662332 -1.130774 2.349321 0.996918 3.369311 9.128703 0.516164 1.199032 -0.728723 -0.024880 0.020956 0.017772 0.037068 -0.010212 -0.009100 0.002984 0.006203 0.013418 -0.013550 -0.002332 0.015882 1.792851 1.775542 -0.383391 -0.212392 1.890933 0.318394 1.712076 -0.000016 21 H 10.066082 2.642810 3.139881 0.128435 1.169640 0.86425034E+01 0.85531805E+02 1.757856 1.662336 -1.130777 2.349316 0.996917 3.369325 9.128736 0.516165 1.199028 -0.728723 -0.024881 -0.025869 0.009262 0.037068 0.012988 -0.004294 0.002757 -0.003739 -0.016411 -0.013551 -0.002332 0.015883 1.792854 1.775546 0.375632 -0.225832 2.032529 -0.236645 1.570487 -0.000015 22 H 10.066082 11.473379 0.718800 0.128436 1.169680 0.86428942E+01 0.85536863E+02 1.757917 1.662389 -1.130791 2.349311 0.996917 3.369388 9.129048 0.516148 1.199051 -0.728718 -0.024879 0.004913 -0.027034 0.037067 -0.002774 0.013394 -0.005740 0.001428 -0.000900 -0.013550 -0.002332 0.015882 1.792918 1.775609 0.007761 0.438249 1.481102 -0.081752 2.122044 -0.000015 23 H 2.389082 1.397811 3.858681 0.128437 1.169629 0.86424064E+01 0.85530643E+02 1.757850 1.662330 -1.130777 2.349319 0.996918 3.369305 9.128684 0.516164 1.199034 -0.728722 -0.024880 0.020956 -0.017773 0.037068 -0.010213 0.009101 -0.002984 0.006204 0.013419 -0.013551 -0.002333 0.015884 1.792848 1.775539 -0.383389 0.212390 1.890930 -0.318392 1.712073 -0.000016 24 H 2.389082 -5.114190 10.295637 0.128434 1.169680 0.86428882E+01 0.85536759E+02 1.757913 1.662386 -1.130784 2.349312 0.996917 3.369392 9.129046 0.516150 1.199047 -0.728719 -0.024880 -0.025868 -0.009262 0.037067 0.012987 0.004295 -0.002756 -0.003741 -0.016408 -0.013550 -0.002331 0.015881 1.792914 1.775604 0.375652 0.225845 2.032602 0.236658 1.570535 -0.000015 25 H 2.389082 3.716379 12.716718 0.128436 1.169646 0.86425610E+01 0.85532560E+02 1.757866 1.662345 -1.130780 2.349316 0.996918 3.369334 9.128785 0.516162 1.199032 -0.728722 -0.024880 0.004913 0.027034 0.037067 -0.002774 -0.013395 0.005740 0.001430 -0.000903 -0.013550 -0.002332 0.015882 1.792865 1.775557 0.007760 -0.438228 1.481064 0.081749 2.121975 -0.000015 26 H 2.389082 6.359189 9.576837 0.128437 1.169629 0.86424102E+01 0.85530687E+02 1.757850 1.662331 -1.130777 2.349319 0.996918 3.369306 9.128686 0.516164 1.199033 -0.728722 -0.024880 -0.020956 0.017773 0.037068 0.010213 -0.009101 -0.002984 0.006204 0.013419 -0.013551 -0.002333 0.015884 1.792848 1.775539 0.383389 -0.212390 1.890930 -0.318392 1.712073 -0.000016 27 H 2.389082 12.871190 3.139881 0.128434 1.169679 0.86428824E+01 0.85536683E+02 1.757912 1.662385 -1.130784 2.349313 0.996917 3.369391 9.129041 0.516150 1.199047 -0.728719 -0.024880 0.025868 0.009262 0.037067 -0.012987 -0.004295 -0.002756 -0.003741 -0.016408 -0.013550 -0.002331 0.015881 1.792913 1.775604 -0.375652 -0.225845 2.032601 0.236658 1.570535 -0.000015 28 H 2.389082 4.040621 0.718800 0.128436 1.169646 0.86425661E+01 0.85532619E+02 1.757866 1.662345 -1.130780 2.349316 0.996918 3.369335 9.128787 0.516162 1.199032 -0.728723 -0.024880 -0.004913 -0.027034 0.037067 0.002774 0.013395 0.005740 0.001430 -0.000903 -0.013550 -0.002332 0.015882 1.792865 1.775557 -0.007760 0.438228 1.481064 0.081749 2.121975 -0.000015 29 H 5.287918 9.154811 9.576837 0.128438 1.169632 0.86424323E+01 0.85530966E+02 1.757853 1.662333 -1.130774 2.349321 0.996918 3.369310 9.128702 0.516164 1.199033 -0.728722 0.024880 0.020956 0.017772 0.037068 0.010212 0.009100 0.002984 0.006203 0.013418 -0.013550 -0.002332 0.015882 1.792851 1.775543 0.383391 0.212392 1.890934 0.318394 1.712076 -0.000016 30 H 5.287918 2.642810 3.139881 0.128435 1.169640 0.86425034E+01 0.85531805E+02 1.757856 1.662336 -1.130778 2.349316 0.996917 3.369325 9.128736 0.516165 1.199028 -0.728723 0.024881 -0.025869 0.009262 0.037068 -0.012988 0.004294 0.002757 -0.003739 -0.016411 -0.013551 -0.002332 0.015883 1.792854 1.775546 -0.375632 0.225832 2.032529 -0.236645 1.570487 -0.000015 31 H 5.287918 11.473379 0.718800 0.128436 1.169680 0.86428927E+01 0.85536842E+02 1.757917 1.662389 -1.130791 2.349311 0.996917 3.369388 9.129047 0.516148 1.199050 -0.728718 0.024879 0.004913 -0.027034 0.037067 0.002774 -0.013394 -0.005740 0.001428 -0.000900 -0.013550 -0.002332 0.015882 1.792918 1.775609 -0.007761 -0.438249 1.481102 -0.081752 2.122044 -0.000015 32 H 5.287918 -1.397811 3.858681 0.128438 1.169632 0.86424343E+01 0.85530983E+02 1.757852 1.662332 -1.130773 2.349321 0.996918 3.369311 9.128702 0.516164 1.199032 -0.728723 0.024880 -0.020956 -0.017772 0.037068 -0.010212 -0.009100 0.002984 0.006203 0.013418 -0.013550 -0.002332 0.015882 1.792850 1.775542 -0.383391 -0.212392 1.890933 0.318394 1.712076 -0.000016 33 H 5.287918 5.114190 10.295637 0.128435 1.169640 0.86425052E+01 0.85531832E+02 1.757857 1.662337 -1.130778 2.349316 0.996917 3.369325 9.128738 0.516165 1.199029 -0.728723 0.024881 0.025869 -0.009262 0.037068 0.012988 -0.004294 0.002757 -0.003739 -0.016411 -0.013551 -0.002332 0.015883 1.792855 1.775547 0.375632 -0.225832 2.032530 -0.236645 1.570488 -0.000015 34 H 5.287918 -3.716379 12.716718 0.128436 1.169680 0.86428927E+01 0.85536842E+02 1.757917 1.662389 -1.130790 2.349311 0.996917 3.369388 9.129047 0.516148 1.199050 -0.728718 0.024879 -0.004913 0.027034 0.037067 -0.002774 0.013394 -0.005740 0.001428 -0.000900 -0.013550 -0.002332 0.015882 1.792918 1.775609 0.007761 0.438249 1.481102 -0.081752 2.122044 -0.000015 35 H 11.515500 7.757000 10.745727 0.099628 1.084372 0.76386496E+01 0.72773507E+02 1.623083 1.523598 -0.725213 2.524267 0.999828 3.240906 8.415090 0.564149 1.139608 -0.743373 -0.000000 0.000000 0.034044 0.034044 -0.008935 0.000000 0.000000 0.006141 0.026674 -0.013893 0.005002 0.008891 1.661721 1.256098 -0.020174 -0.000000 1.529782 0.000000 2.199282 -0.000008 36 H 11.515500 13.184573 1.344895 0.099625 1.084387 0.76388038E+01 0.72775522E+02 1.623117 1.523629 -0.725216 2.524262 0.999828 3.240928 8.415246 0.564133 1.139632 -0.743367 0.000000 0.029482 -0.017022 0.034044 0.004468 0.007738 -0.007104 -0.006166 -0.010241 -0.013894 0.005002 0.008892 1.661756 1.256122 0.010087 0.017472 2.031952 -0.289909 1.697194 -0.000009 37 H 11.515500 2.329427 1.344895 0.099624 1.084389 0.76387974E+01 0.72775250E+02 1.623097 1.523611 -0.725218 2.524261 0.999828 3.240938 8.415186 0.564148 1.139605 -0.743374 -0.000000 -0.029482 -0.017022 0.034043 0.004468 -0.007738 0.007104 -0.006165 -0.010242 -0.013893 0.005002 0.008891 1.661735 1.256108 0.010087 -0.017471 2.031924 0.289905 1.697173 -0.000009 38 H 11.515500 -0.000000 2.689791 0.099628 1.084372 0.76386493E+01 0.72773502E+02 1.623083 1.523598 -0.725213 2.524267 0.999828 3.240906 8.415089 0.564149 1.139608 -0.743373 -0.000000 -0.000000 -0.034044 0.034044 0.008935 -0.000000 0.000000 0.006141 0.026674 -0.013893 0.005002 0.008891 1.661720 1.256098 0.020174 0.000000 1.529781 0.000000 2.199282 -0.000008 39 H 11.515500 -5.427573 12.090623 0.099625 1.084387 0.76388041E+01 0.72775528E+02 1.623117 1.523630 -0.725216 2.524262 0.999828 3.240928 8.415247 0.564133 1.139632 -0.743367 0.000000 -0.029482 0.017022 0.034044 -0.004468 -0.007738 -0.007104 -0.006166 -0.010241 -0.013894 0.005002 0.008892 1.661756 1.256122 -0.010087 -0.017472 2.031952 -0.289909 1.697195 -0.000009 40 H 11.515500 5.427573 12.090623 0.099624 1.084389 0.76387948E+01 0.72775222E+02 1.623097 1.523611 -0.725218 2.524261 0.999828 3.240937 8.415184 0.564148 1.139606 -0.743374 -0.000000 0.029482 0.017022 0.034044 -0.004468 0.007738 0.007104 -0.006165 -0.010242 -0.013893 0.005002 0.008891 1.661735 1.256108 -0.010087 0.017471 2.031924 0.289905 1.697173 -0.000009 41 H 3.838500 -0.000000 2.689791 0.099628 1.084373 0.76386512E+01 0.72773531E+02 1.623084 1.523599 -0.725213 2.524267 0.999828 3.240906 8.415092 0.564149 1.139609 -0.743373 0.000000 -0.000000 -0.034044 0.034044 -0.008935 0.000000 0.000000 0.006141 0.026674 -0.013893 0.005002 0.008891 1.661721 1.256099 -0.020174 -0.000000 1.529782 0.000000 2.199283 -0.000008 42 H 3.838500 -5.427573 12.090623 0.099625 1.084387 0.76388041E+01 0.72775528E+02 1.623117 1.523630 -0.725216 2.524262 0.999828 3.240928 8.415247 0.564133 1.139632 -0.743367 -0.000000 -0.029482 0.017022 0.034044 0.004468 0.007738 -0.007104 -0.006166 -0.010241 -0.013894 0.005002 0.008892 1.661756 1.256122 0.010087 0.017472 2.031952 -0.289909 1.697195 -0.000009 43 H 3.838500 5.427573 12.090623 0.099624 1.084389 0.76387977E+01 0.72775256E+02 1.623097 1.523611 -0.725219 2.524261 0.999828 3.240938 8.415187 0.564148 1.139605 -0.743374 0.000000 0.029482 0.017022 0.034044 0.004468 -0.007738 0.007104 -0.006165 -0.010242 -0.013893 0.005002 0.008891 1.661735 1.256108 0.010087 -0.017471 2.031925 0.289905 1.697173 -0.000009 44 H 3.838500 7.757000 10.745727 0.099628 1.084373 0.76386512E+01 0.72773531E+02 1.623084 1.523599 -0.725213 2.524267 0.999828 3.240906 8.415092 0.564149 1.139609 -0.743373 0.000000 0.000000 0.034044 0.034044 0.008935 -0.000000 0.000000 0.006141 0.026674 -0.013893 0.005002 0.008891 1.661721 1.256099 0.020174 0.000000 1.529782 0.000000 2.199283 -0.000008 45 H 3.838500 13.184573 1.344895 0.099625 1.084388 0.76388078E+01 0.72775570E+02 1.623117 1.523630 -0.725216 2.524262 0.999828 3.240929 8.415249 0.564133 1.139632 -0.743367 -0.000000 0.029482 -0.017022 0.034044 -0.004468 -0.007738 -0.007104 -0.006166 -0.010241 -0.013894 0.005002 0.008891 1.661756 1.256122 -0.010087 -0.017472 2.031952 -0.289909 1.697195 -0.000009 46 H 3.838500 2.329427 1.344895 0.099624 1.084388 0.76387937E+01 0.72775209E+02 1.623097 1.523611 -0.725218 2.524261 0.999828 3.240937 8.415184 0.564148 1.139606 -0.743374 0.000000 -0.029482 -0.017022 0.034044 -0.004468 0.007738 0.007104 -0.006165 -0.010242 -0.013893 0.005002 0.008891 1.661735 1.256108 -0.010087 0.017471 2.031924 0.289905 1.697173 -0.000009 47 C 12.338474 6.941739 7.745576 0.141103 31.335630 0.37974483E+03 0.86183111E+04 8.797984 6.628269 0.028270 2.039903 0.999346 25.586636 71.927309 0.622065 0.433850 -1.054887 -0.052664 0.053753 0.008507 0.075732 0.052209 0.005251 -0.014678 -0.001028 -0.157649 -0.058880 -0.019956 0.078836 10.204385 9.299586 -5.036755 -1.226085 10.022193 0.949848 11.291375 0.001667 48 C 12.376859 6.920020 9.124060 -0.136269 29.594602 0.41407810E+03 0.96250523E+04 8.303186 6.807968 0.103611 2.013247 0.999656 28.934202 82.933656 0.627771 0.419744 -1.061212 -0.015385 0.013691 -0.000963 0.020617 0.017246 0.015617 -0.007910 0.011471 -0.087619 -0.037299 0.003381 0.033918 8.930658 7.303546 -3.254377 -0.701106 8.770899 0.177275 10.717530 0.000222 49 C 13.219794 6.062871 6.884359 0.585384 23.226359 0.25130658E+03 0.52017244E+04 7.465015 5.604654 0.102303 2.095369 0.999540 22.157130 61.687144 0.631303 0.468732 -1.023233 0.056653 -0.048061 -0.043110 0.085895 0.102002 0.010455 0.004943 0.019077 -0.172606 -0.074384 -0.057476 0.131860 8.656269 8.293258 -4.486122 -0.222742 9.191030 -0.302337 8.484518 0.002033 50 C 12.338474 10.993996 3.551007 0.141132 31.334706 0.37973091E+03 0.86179187E+04 8.797839 6.628165 0.028103 2.039856 0.999346 25.586177 71.925761 0.622068 0.433852 -1.054886 -0.052667 -0.019523 -0.050812 0.075741 -0.021563 -0.047845 0.041694 0.045764 -0.017276 -0.058880 -0.019964 0.078844 10.204217 9.299438 1.456501 4.974922 10.151287 -1.024506 11.161928 0.001664 51 C 12.376859 12.198658 2.880575 -0.136278 29.594658 0.41407820E+03 0.96250527E+04 8.303169 6.807939 0.103636 2.013253 0.999656 28.934287 82.933815 0.627777 0.419740 -1.061214 -0.015384 -0.007684 -0.011380 0.020620 0.004902 -0.022740 0.020445 0.033169 -0.022514 -0.037300 0.003387 0.033913 8.930653 7.303560 1.020042 3.168952 10.077323 -0.931523 9.411075 0.000224 52 C 13.219794 10.687595 4.742738 0.585390 23.226223 0.25130398E+03 0.52016562E+04 7.464980 5.604620 0.102214 2.095342 0.999540 22.157023 61.686726 0.631305 0.468732 -1.023234 0.056656 -0.013309 0.063173 0.085894 -0.041943 -0.093567 0.030777 0.080931 0.012960 -0.074384 -0.057481 0.131865 8.656236 8.293214 2.050136 3.996441 8.922952 0.457057 8.752542 0.002031 53 C 12.338474 5.335265 2.138934 0.141139 31.334808 0.37973145E+03 0.86179393E+04 8.797879 6.628186 0.027992 2.039822 0.999346 25.586191 71.925984 0.622064 0.433854 -1.054884 -0.052673 -0.034238 0.042308 0.075741 -0.030656 0.042594 -0.027014 0.071185 0.058994 -0.058879 -0.019963 0.078842 10.204276 9.299514 3.580198 -3.748881 11.796524 0.074593 9.516789 0.001664 54 C 12.376859 4.152322 1.430883 -0.136277 29.594628 0.41407851E+03 0.96250572E+04 8.303155 6.807942 0.103638 2.013254 0.999656 28.934259 82.933594 0.627777 0.419740 -1.061215 -0.015386 -0.006012 0.012339 0.020619 -0.022147 0.007123 -0.012531 0.046879 0.018607 -0.037301 0.003386 0.033915 8.930629 7.303535 2.234352 -2.467836 10.384321 0.754272 9.104030 0.000222 55 C 13.219794 6.520534 1.808421 0.585388 23.226214 0.25130415E+03 0.52016615E+04 7.464990 5.604630 0.102187 2.095336 0.999540 22.157017 61.686754 0.631303 0.468733 -1.023233 0.056649 0.061367 -0.020065 0.085894 -0.060055 0.083103 -0.035715 0.072376 -0.012728 -0.074378 -0.057480 0.131858 8.656245 8.293230 2.435993 -3.773685 8.399330 -0.154779 9.276175 0.002032 56 C 12.338474 0.815261 5.689942 0.141103 31.335628 0.37974481E+03 0.86183106E+04 8.797984 6.628269 0.028270 2.039903 0.999346 25.586635 71.927305 0.622065 0.433850 -1.054887 -0.052664 -0.053753 -0.008507 0.075732 -0.052208 -0.005251 -0.014678 -0.001028 -0.157649 -0.058880 -0.019956 0.078836 10.204385 9.299586 5.036755 1.226085 10.022193 0.949848 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0.15598691E+05 8.872810 7.794738 0.295548 2.120113 0.997729 29.035629 77.781713 0.672996 0.364603 -1.134549 -0.046407 -0.010777 -0.019839 0.051608 0.069825 -0.070980 0.046451 -0.018698 0.099199 -0.130362 0.049913 0.080448 9.318584 7.064554 0.397367 1.665988 10.511949 3.529434 10.379250 0.002280 178 O 1.447882 6.456927 0.773886 -0.531040 37.087701 0.50737729E+03 0.12021874E+05 8.848787 6.955239 0.310979 2.159972 0.997537 27.027709 70.534448 0.723004 0.357540 -1.140142 0.022284 0.014822 0.039986 0.048116 0.037505 0.002071 -0.033521 0.089999 0.086325 -0.082370 0.031594 0.050775 10.436021 12.217543 -2.288531 6.051679 6.596661 -2.043823 12.493857 0.030932 179 O 5.511779 9.235484 5.624108 -0.612253 37.505639 0.62487103E+03 0.15597611E+05 8.872563 7.794541 0.295792 2.120212 0.997727 29.034810 77.779031 0.673002 0.364604 -1.134547 0.046421 0.011801 0.019249 0.051621 -0.096371 0.024987 0.040661 -0.008629 0.129320 -0.130356 0.049919 0.080436 9.318312 7.064440 1.244116 1.177133 7.355646 1.707208 13.534849 0.002280 180 O 6.229118 10.315259 7.456712 -0.531012 37.086020 0.50735052E+03 0.12021064E+05 8.848466 6.955012 0.311074 2.160010 0.997537 27.027200 70.532278 0.723023 0.357535 -1.140147 -0.022283 -0.027218 -0.032828 0.048115 -0.016955 0.033509 0.021414 -0.005150 -0.199117 -0.082361 0.031593 0.050768 10.435606 12.217038 6.384861 1.043898 12.789033 1.531611 6.300748 0.030927 181 O 5.511779 6.025638 5.186110 -0.612265 37.507270 0.62490068E+03 0.15598547E+05 8.872842 7.794741 0.295509 2.120111 0.997724 29.035355 77.781150 0.672991 0.364606 -1.134546 0.046418 -0.022577 0.000569 0.051620 0.026546 -0.095951 0.005782 -0.089094 -0.112067 -0.130346 0.049903 0.080443 9.318641 7.064667 -1.641627 0.488843 13.469122 1.822193 7.422135 0.002279 182 O 6.229118 3.898668 5.204920 -0.531034 37.088710 0.50739154E+03 0.12022311E+05 8.848988 6.955369 0.310950 2.159962 0.997537 27.027903 70.535521 0.722991 0.357543 -1.140138 -0.022280 0.042038 -0.007156 0.048113 -0.020544 -0.031446 -0.054939 0.052913 -0.024942 -0.082373 0.031593 0.050779 10.436288 12.217911 -4.096778 5.007925 9.249768 -3.575567 9.841185 0.030929 183 O 5.511779 8.009878 2.625300 -0.612261 37.507173 0.62490190E+03 0.15598571E+05 8.872788 7.794721 0.295546 2.120115 0.997729 29.035521 77.781340 0.672996 0.364603 -1.134549 0.046407 0.010776 -0.019840 0.051608 0.069828 0.070980 -0.046449 -0.018697 0.099199 -0.130364 0.049914 0.080449 9.318562 7.064544 0.397372 -1.665990 10.511922 -3.529430 10.379221 0.002278 184 O 6.229118 9.057073 0.773886 -0.531028 37.087375 0.50737276E+03 0.12021737E+05 8.848726 6.955205 0.311014 2.159987 0.997537 27.027576 70.533964 0.723006 0.357539 -1.140142 -0.022286 -0.014825 0.039986 0.048118 0.037501 -0.002073 0.033524 0.090000 0.086335 -0.082371 0.031598 0.050773 10.435930 12.217433 -2.288498 -6.051606 6.596616 2.043787 12.493741 0.030933 185 O 5.511779 -1.478484 7.811410 -0.612253 37.505650 0.62487127E+03 0.15597619E+05 8.872565 7.794543 0.295789 2.120211 0.997727 29.034814 77.779049 0.673002 0.364605 -1.134547 0.046421 -0.011801 -0.019249 0.051621 0.096371 -0.024987 0.040661 -0.008629 0.129321 -0.130356 0.049919 0.080437 9.318314 7.064442 -1.244117 -1.177134 7.355648 1.707209 13.534852 0.002280 186 O 6.229118 -2.558259 5.978806 -0.531012 37.086014 0.50735041E+03 0.12021061E+05 8.848465 6.955011 0.311075 2.160011 0.997537 27.027197 70.532268 0.723023 0.357535 -1.140147 -0.022283 0.027218 0.032828 0.048115 0.016955 -0.033509 0.021415 -0.005151 -0.199118 -0.082362 0.031593 0.050769 10.435605 12.217036 -6.384860 -1.043899 12.789032 1.531611 6.300748 0.030927 187 O 5.511779 1.731362 8.249408 -0.612265 37.507284 0.62490098E+03 0.15598557E+05 8.872845 7.794744 0.295507 2.120111 0.997724 29.035359 77.781171 0.672991 0.364606 -1.134546 0.046418 0.022577 -0.000569 0.051620 -0.026546 0.095951 0.005782 -0.089094 -0.112068 -0.130346 0.049903 0.080444 9.318644 7.064669 1.641627 -0.488844 13.469126 1.822194 7.422137 0.002279 188 O 6.229118 3.858332 8.230598 -0.531033 37.088702 0.50739141E+03 0.12022307E+05 8.848986 6.955367 0.310951 2.159962 0.997537 27.027902 70.535511 0.722991 0.357543 -1.140138 -0.022280 -0.042038 0.007156 0.048113 0.020544 0.031445 -0.054939 0.052913 -0.024943 -0.082373 0.031594 0.050779 10.436285 12.217908 4.096777 -5.007923 9.249766 -3.575566 9.841183 0.030929 189 O 5.511779 -0.252878 10.810218 -0.612261 37.507150 0.62490144E+03 0.15598556E+05 8.872783 7.794717 0.295549 2.120116 0.997729 29.035514 77.781306 0.672996 0.364603 -1.134549 0.046407 -0.010776 0.019840 0.051608 -0.069828 -0.070980 -0.046449 -0.018697 0.099199 -0.130364 0.049914 0.080449 9.318557 7.064540 -0.397372 1.665989 10.511917 -3.529428 10.379215 0.002278 190 O 6.229118 -1.300073 12.661632 -0.531028 37.087376 0.50737279E+03 0.12021738E+05 8.848726 6.955205 0.311013 2.159986 0.997537 27.027577 70.533967 0.723006 0.357539 -1.140142 -0.022287 0.014825 -0.039986 0.048118 -0.037501 0.002073 0.033524 0.089999 0.086334 -0.082370 0.031597 0.050773 10.435930 12.217433 2.288498 6.051605 6.596616 2.043787 12.493740 0.030933 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 24.000013 The total net atomic charge of the unit cell is -0.000006 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= 70696 The rms potential error without charges in kcal/mol is= 13.71719 The rms potential error with partial charges in kcal/mol is= 0.56775 The RRMSE value at monopole order= 0.04139 The rms potential error with partial charges and cloud penetration in kcal/mol is= 0.57765 The RRMSE value at monopole order with cloud penetration is= 0.04211 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 1.10782 The RRMSE value at dipole order= 0.08076 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 1.06062 The RRMSE value at dipole order with cloud penetration= 0.07732 ****************************************************** 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.