64 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 7.199100 0.000000 0.000000 }, { -1.592017 10.168731 0.000000 }, { 0.000000 0.000000 13.383800 }] La 0.697119 2.871446 12.124920 1.976575 La 5.705973 2.212919 5.433020 1.976565 La 4.909964 7.297285 1.258880 1.976569 La -0.098890 7.955812 7.950780 1.976576 P 5.534265 0.748419 0.695021 1.358216 P 0.868826 4.335947 7.386921 1.358217 P 0.072818 9.420312 12.688779 1.358216 P 4.738257 5.832784 5.996879 1.358216 H 3.940528 1.960531 0.657145 0.432837 H 6.285548 0.018304 3.424914 0.400743 H 0.294721 0.885696 1.982141 0.145829 H 2.462563 3.123834 7.349045 0.432838 H 0.117543 5.066062 10.116814 0.400743 H 6.108370 4.198669 8.674041 0.145830 H 1.666555 8.208200 12.726655 0.432837 H 0.913552 -0.018304 9.958886 0.400744 H 5.312362 9.283035 11.401659 0.145829 H 3.144520 7.044897 6.034755 0.432837 H 5.489540 5.102669 3.266986 0.400744 H -0.501287 5.970062 4.709759 0.145829 C 6.604957 1.284311 2.087873 -0.243256 C -0.455726 2.791317 2.180221 0.661070 C 2.381541 5.641612 13.035821 0.503920 C -0.201866 3.800055 8.779773 -0.243256 C -0.340282 2.293049 8.872121 0.661070 C 2.429534 9.611485 6.343921 0.503919 C -0.997874 8.884420 11.295927 -0.243256 C -1.136291 7.377414 11.203579 0.661070 C 3.225542 4.527119 0.347979 0.503919 C 5.808949 6.368676 4.604027 -0.243256 C -1.251735 7.875682 4.511679 0.661070 C 3.177549 0.557246 7.039879 0.503919 O 4.129609 1.313800 1.124239 -0.667884 O 6.015712 1.337188 12.784741 -0.827788 O 3.874170 9.424380 0.775457 -0.800073 O 6.001121 0.772824 3.276087 -0.555953 O 0.036905 3.383137 1.189954 -0.632544 O 6.383133 3.358732 3.249319 -0.606892 O 1.402038 5.294858 12.360341 -0.574006 O 2.766316 6.821185 13.251970 -0.570791 O 2.273482 3.770565 7.816139 -0.667884 O 0.387380 3.747177 6.092841 -0.827786 O 0.936905 5.828717 7.467357 -0.800074 O 0.401970 4.311542 9.967987 -0.555955 O 6.366186 1.701229 7.881854 -0.632543 O 0.019958 1.725634 9.941219 -0.606892 O 3.409037 9.958238 5.668441 -0.574004 O 2.044759 8.431912 6.560070 -0.570792 O 1.477474 8.854931 12.259561 -0.667883 O -0.408629 8.831543 0.599059 -0.827786 O 1.732913 0.744351 12.608343 -0.800073 O -0.394038 9.395907 10.107713 -0.555955 O 5.570178 6.785594 12.193846 -0.632543 O -0.776050 6.809999 10.134481 -0.606893 O 4.205045 4.873873 1.023459 -0.574004 O 2.840767 3.347546 0.131830 -0.570791 O 3.333601 6.398166 5.567661 -0.667884 O 5.219703 6.421554 7.290959 -0.827789 O 4.670178 4.340014 5.916443 -0.800073 O 5.205113 5.857189 3.415813 -0.555954 O -0.759103 8.467502 5.501946 -0.632544 O 5.587125 8.443097 3.442581 -0.606892 O 2.198046 0.210493 7.715359 -0.574006 O 3.562324 1.736819 6.823730 -0.570791 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 La 0.697119 2.871446 12.124920 1.976575 188.528303 0.52357685E+04 0.20725188E+06 23.113424 20.926167 1.822863 2.169254 0.999379 99.943205 267.941864 0.493353 0.313639 -1.263915 -0.003461 -0.054955 0.028177 0.061854 -0.133994 -0.099726 0.027914 0.224402 -0.360690 -0.154265 -0.107966 0.262231 24.744598 19.329646 3.607103 1.235564 26.744188 -1.594294 28.159960 0.000221 2 La 5.705973 2.212919 5.433020 1.976565 188.529954 0.52358290E+04 0.20725492E+06 23.113585 20.926312 1.822828 2.169243 0.999379 99.943504 267.943287 0.493350 0.313640 -1.263914 0.003459 0.054954 0.028178 0.061854 -0.133998 0.099726 -0.027916 0.224403 -0.360698 -0.154267 -0.107968 0.262235 24.744770 19.329773 3.607124 -1.235565 26.744365 1.594311 28.160171 0.000223 3 La 4.909964 7.297285 1.258880 1.976569 188.529305 0.52358048E+04 0.20725371E+06 23.113524 20.926256 1.822839 2.169247 0.999379 99.943360 267.942666 0.493351 0.313640 -1.263914 0.003460 0.054956 -0.028178 0.061856 -0.133994 -0.099725 0.027917 0.224404 -0.360701 -0.154266 -0.107967 0.262233 24.744706 19.329732 3.607116 1.235570 26.744285 -1.594299 28.160101 0.000223 4 La -0.098890 7.955812 7.950780 1.976576 188.528071 0.52357605E+04 0.20725148E+06 23.113406 20.926152 1.822857 2.169253 0.999379 99.943133 267.941612 0.493353 0.313639 -1.263915 -0.003462 -0.054955 -0.028178 0.061855 -0.133996 0.099724 -0.027917 0.224399 -0.360702 -0.154265 -0.107967 0.262232 24.744578 19.329632 3.607098 -1.235556 26.744156 1.594293 28.159948 0.000230 5 P 5.534265 0.748419 0.695021 1.358216 63.065365 0.12219414E+04 0.36658843E+05 12.889123 11.185493 0.211233 1.872994 0.999386 47.522440 147.159082 0.531724 0.383965 -1.101944 -0.116060 -0.077167 -0.080642 0.161021 -0.010776 -0.036149 -0.004545 0.074104 0.127647 -0.060913 -0.006845 0.067758 13.840110 13.031865 -0.473502 -0.665646 15.060156 0.240485 13.428309 0.000006 6 P 0.868826 4.335947 7.386921 1.358217 63.065344 0.12219409E+04 0.36658827E+05 12.889124 11.185494 0.211229 1.872994 0.999386 47.522432 147.159083 0.531724 0.383965 -1.101944 0.116060 0.077166 -0.080642 0.161021 -0.010777 0.036148 0.004544 0.074105 0.127646 -0.060913 -0.006844 0.067757 13.840111 13.031863 -0.473502 0.665639 15.060163 -0.240485 13.428308 0.000006 7 P 0.072818 9.420312 12.688779 1.358216 63.065343 0.12219409E+04 0.36658826E+05 12.889123 11.185493 0.211230 1.872994 0.999386 47.522432 147.159075 0.531724 0.383965 -1.101944 0.116060 0.077167 0.080642 0.161022 -0.010777 -0.036148 -0.004544 0.074105 0.127648 -0.060913 -0.006844 0.067758 13.840110 13.031868 -0.473504 -0.665644 15.060155 0.240487 13.428307 0.000007 8 P 4.738257 5.832784 5.996879 1.358216 63.065370 0.12219415E+04 0.36658848E+05 12.889129 11.185497 0.211228 1.872993 0.999386 47.522456 147.159184 0.531724 0.383965 -1.101944 -0.116060 -0.077167 0.080642 0.161021 -0.010777 0.036149 0.004545 0.074105 0.127646 -0.060913 -0.006845 0.067758 13.840116 13.031866 -0.473501 0.665643 15.060168 -0.240483 13.428315 0.000006 9 H 3.940528 1.960531 0.657145 0.432837 0.348322 0.19759011E+01 0.14256234E+02 0.955444 0.931579 -1.255935 2.453985 0.999863 2.289551 6.295424 0.515420 1.647044 -0.638445 -0.007210 0.007240 -0.006372 0.012042 0.002770 -0.004309 -0.000841 0.002016 0.006593 -0.004751 -0.001452 0.006204 0.965444 0.937001 -0.153961 0.069656 1.089717 -0.114311 0.869614 0.000000 10 H 6.285548 0.018304 3.424914 0.400743 0.392026 0.22731591E+01 0.16905991E+02 1.015141 0.984898 -1.286311 2.420632 0.999684 2.408952 6.622296 0.514650 1.600234 -0.646099 0.002636 -0.018432 0.002387 0.018772 0.003321 -0.007045 -0.007739 0.001114 0.015570 -0.007996 -0.005651 0.013647 1.030744 0.893923 -0.093027 -0.000679 1.226776 -0.151195 0.971532 0.000000 11 H 0.294721 0.885696 1.982141 0.145829 1.067904 0.85739908E+01 0.86523205E+02 1.804614 1.772563 -1.261553 2.301503 0.993491 3.637214 10.674051 0.441677 1.374206 -0.689337 0.046884 -0.019107 0.003583 0.050755 -0.001244 -0.000815 -0.005742 0.018540 -0.007553 -0.011729 0.001101 0.010628 1.821485 2.093870 -0.288049 -0.201583 1.750667 0.069393 1.619919 0.000001 12 H 2.462563 3.123834 7.349045 0.432838 0.348321 0.19759001E+01 0.14256226E+02 0.955444 0.931579 -1.255937 2.453985 0.999863 2.289551 6.295426 0.515420 1.647045 -0.638445 0.007210 -0.007240 -0.006372 0.012042 0.002770 0.004309 0.000841 0.002016 0.006593 -0.004752 -0.001452 0.006204 0.965444 0.937001 -0.153960 -0.069656 1.089717 0.114311 0.869614 0.000000 13 H 0.117543 5.066062 10.116814 0.400743 0.392027 0.22731649E+01 0.16906047E+02 1.015143 0.984899 -1.286314 2.420631 0.999684 2.408957 6.622316 0.514649 1.600235 -0.646099 -0.002636 0.018432 0.002387 0.018772 0.003321 0.007045 0.007739 0.001113 0.015570 -0.007996 -0.005652 0.013648 1.030746 0.893925 -0.093027 0.000679 1.226778 0.151196 0.971534 0.000000 14 H 6.108370 4.198669 8.674041 0.145830 1.067905 0.85740085E+01 0.86523435E+02 1.804616 1.772565 -1.261555 2.301501 0.993491 3.637220 10.674075 0.441677 1.374206 -0.689337 -0.046884 0.019107 0.003582 0.050754 -0.001243 0.000815 0.005742 0.018540 -0.007553 -0.011729 0.001101 0.010628 1.821487 2.093872 -0.288049 0.201584 1.750669 -0.069392 1.619921 0.000001 15 H 1.666555 8.208200 12.726655 0.432837 0.348322 0.19759027E+01 0.14256249E+02 0.955444 0.931579 -1.255937 2.453985 0.999863 2.289553 6.295433 0.515419 1.647045 -0.638445 0.007210 -0.007240 0.006372 0.012042 0.002770 -0.004309 -0.000840 0.002015 0.006593 -0.004751 -0.001452 0.006204 0.965445 0.937002 -0.153961 0.069656 1.089718 -0.114311 0.869615 0.000000 16 H 0.913552 -0.018304 9.958886 0.400744 0.392027 0.22731628E+01 0.16906027E+02 1.015142 0.984899 -1.286314 2.420631 0.999684 2.408955 6.622309 0.514649 1.600235 -0.646099 -0.002636 0.018432 -0.002387 0.018772 0.003321 -0.007045 -0.007739 0.001114 0.015570 -0.007996 -0.005651 0.013647 1.030745 0.893924 -0.093027 -0.000679 1.226777 -0.151195 0.971533 0.000000 17 H 5.312362 9.283035 11.401659 0.145829 1.067907 0.85740249E+01 0.86523639E+02 1.804618 1.772567 -1.261556 2.301501 0.993491 3.637222 10.674082 0.441677 1.374206 -0.689337 -0.046884 0.019107 -0.003582 0.050754 -0.001243 -0.000815 -0.005742 0.018540 -0.007553 -0.011729 0.001101 0.010628 1.821489 2.093874 -0.288050 -0.201584 1.750671 0.069393 1.619923 0.000001 18 H 3.144520 7.044897 6.034755 0.432837 0.348322 0.19759064E+01 0.14256282E+02 0.955445 0.931580 -1.255938 2.453984 0.999863 2.289555 6.295438 0.515420 1.647044 -0.638445 -0.007210 0.007240 0.006372 0.012042 0.002770 0.004309 0.000840 0.002016 0.006593 -0.004751 -0.001452 0.006204 0.965445 0.937003 -0.153961 -0.069656 1.089719 0.114311 0.869615 0.000000 19 H 5.489540 5.102669 3.266986 0.400744 0.392026 0.22731594E+01 0.16905991E+02 1.015140 0.984897 -1.286310 2.420633 0.999684 2.408951 6.622291 0.514650 1.600232 -0.646099 0.002636 -0.018432 -0.002387 0.018772 0.003321 0.007045 0.007739 0.001114 0.015570 -0.007996 -0.005651 0.013647 1.030743 0.893923 -0.093027 0.000679 1.226775 0.151195 0.971531 0.000000 20 H -0.501287 5.970062 4.709759 0.145829 1.067901 0.85739672E+01 0.86522914E+02 1.804612 1.772562 -1.261550 2.301504 0.993491 3.637210 10.674039 0.441677 1.374207 -0.689337 0.046884 -0.019107 -0.003583 0.050755 -0.001244 0.000815 0.005742 0.018540 -0.007554 -0.011729 0.001101 0.010628 1.821484 2.093868 -0.288048 0.201583 1.750665 -0.069392 1.619918 0.000001 21 C 6.604957 1.284311 2.087873 -0.243256 32.054246 0.52437881E+03 0.12900263E+05 8.707643 7.550095 -0.384529 1.865790 0.997146 30.766900 90.038101 0.610747 0.407653 -1.071478 -0.004376 -0.048158 0.180086 0.186465 0.001271 -0.084888 -0.059976 0.067431 -0.000635 -0.103177 -0.011319 0.114496 9.442214 7.234029 0.747653 -0.437309 11.188953 -0.104548 9.903659 -0.000006 22 C -0.455726 2.791317 2.180221 0.661070 21.710355 0.24254790E+03 0.49932123E+04 7.194321 5.565707 -0.241357 1.981771 0.998842 21.947223 61.623918 0.621225 0.478933 -1.014254 0.014496 0.068022 0.017706 0.071768 -0.019264 0.056775 -0.010728 0.132868 -0.179542 -0.078756 -0.039092 0.117847 8.054455 5.044127 0.445817 -2.276931 9.309498 0.683012 9.809739 -0.000002 23 C 2.381541 5.641612 13.035821 0.503920 24.026592 0.27034045E+03 0.56800908E+04 7.469368 5.730456 0.145345 2.091266 0.999409 23.070439 64.022020 0.639975 0.455511 -1.033968 -0.070030 0.103556 -0.071876 0.144202 -0.004006 -0.117652 -0.003017 0.075605 0.235450 -0.088021 -0.074754 0.162775 8.375651 8.638503 1.036712 2.902280 10.533544 0.095889 5.954907 0.000000 24 C -0.201866 3.800055 8.779773 -0.243256 32.054285 0.52437951E+03 0.12900288E+05 8.707655 7.550104 -0.384536 1.865787 0.997146 30.766948 90.038335 0.610747 0.407654 -1.071478 0.004376 0.048158 0.180086 0.186465 0.001271 0.084888 0.059976 0.067430 -0.000634 -0.103177 -0.011319 0.114496 9.442229 7.234041 0.747655 0.437311 11.188973 0.104550 9.903672 -0.000005 25 C -0.340282 2.293049 8.872121 0.661070 21.710370 0.24254806E+03 0.49932170E+04 7.194326 5.565710 -0.241357 1.981771 0.998842 21.947240 61.623997 0.621225 0.478933 -1.014253 -0.014495 -0.068022 0.017706 0.071768 -0.019264 -0.056775 0.010728 0.132868 -0.179542 -0.078756 -0.039092 0.117847 8.054461 5.044130 0.445817 2.276931 9.309510 -0.683014 9.809743 -0.000001 26 C 2.429534 9.611485 6.343921 0.503919 24.026567 0.27034010E+03 0.56800814E+04 7.469362 5.730452 0.145349 2.091267 0.999409 23.070421 64.021943 0.639976 0.455511 -1.033968 0.070030 -0.103555 -0.071876 0.144202 -0.004006 0.117652 0.003016 0.075604 0.235451 -0.088021 -0.074754 0.162775 8.375644 8.638501 1.036705 -2.902281 10.533529 -0.095886 5.954903 0.000000 27 C -0.997874 8.884420 11.295927 -0.243256 32.054276 0.52437931E+03 0.12900281E+05 8.707652 7.550101 -0.384536 1.865787 0.997146 30.766934 90.038272 0.610747 0.407654 -1.071478 0.004376 0.048158 -0.180086 0.186465 0.001271 -0.084888 -0.059976 0.067430 -0.000635 -0.103177 -0.011319 0.114496 9.442226 7.234038 0.747655 -0.437310 11.188971 -0.104548 9.903668 -0.000006 28 C -1.136291 7.377414 11.203579 0.661070 21.710375 0.24254814E+03 0.49932191E+04 7.194329 5.565711 -0.241361 1.981769 0.998842 21.947248 61.624036 0.621225 0.478933 -1.014253 -0.014495 -0.068022 -0.017706 0.071768 -0.019264 0.056775 -0.010728 0.132868 -0.179542 -0.078755 -0.039092 0.117847 8.054463 5.044132 0.445817 -2.276933 9.309511 0.683013 9.809747 -0.000001 29 C 3.225542 4.527119 0.347979 0.503919 24.026579 0.27034028E+03 0.56800858E+04 7.469363 5.730453 0.145352 2.091268 0.999409 23.070424 64.021943 0.639976 0.455511 -1.033968 0.070029 -0.103556 0.071877 0.144202 -0.004007 -0.117652 -0.003017 0.075604 0.235450 -0.088021 -0.074754 0.162775 8.375645 8.638497 1.036709 2.902278 10.533536 0.095888 5.954903 0.000000 30 C 5.808949 6.368676 4.604027 -0.243256 32.054239 0.52437868E+03 0.12900260E+05 8.707643 7.550095 -0.384530 1.865789 0.997146 30.766903 90.038130 0.610747 0.407653 -1.071478 -0.004376 -0.048158 -0.180086 0.186465 0.001271 0.084888 0.059976 0.067430 -0.000635 -0.103177 -0.011319 0.114496 9.442215 7.234032 0.747654 0.437309 11.188952 0.104549 9.903660 -0.000005 31 C -1.251735 7.875682 4.511679 0.661070 21.710367 0.24254805E+03 0.49932167E+04 7.194327 5.565711 -0.241359 1.981770 0.998842 21.947236 61.623988 0.621225 0.478933 -1.014253 0.014496 0.068022 -0.017706 0.071768 -0.019264 -0.056775 0.010728 0.132868 -0.179543 -0.078756 -0.039092 0.117847 8.054461 5.044131 0.445817 2.276932 9.309506 -0.683015 9.809747 -0.000002 32 C 3.177549 0.557246 7.039879 0.503919 24.026562 0.27034004E+03 0.56800796E+04 7.469360 5.730451 0.145349 2.091267 0.999409 23.070418 64.021925 0.639976 0.455511 -1.033968 -0.070030 0.103556 0.071875 0.144201 -0.004006 0.117652 0.003016 0.075604 0.235451 -0.088021 -0.074754 0.162775 8.375642 8.638498 1.036705 -2.902280 10.533527 -0.095886 5.954902 0.000001 33 O 4.129609 1.313800 1.124239 -0.667884 26.742811 0.45594876E+03 0.10573133E+05 7.170106 6.644738 -0.074340 2.059317 0.995821 26.790660 70.347566 0.727357 0.363137 -1.129853 -0.050109 -0.055582 0.052657 0.091504 -0.046564 -0.004950 -0.004472 0.013550 -0.086400 -0.037625 -0.023837 0.061462 7.470413 9.694148 -2.467556 0.193522 7.330964 -0.307294 5.386126 -0.000012 34 O 6.015712 1.337188 12.784741 -0.827788 40.250495 0.76095958E+03 0.19891841E+05 9.218374 8.513272 0.149145 2.051416 0.997485 31.398135 85.205953 0.656040 0.357160 -1.143957 -0.032127 -0.036691 -0.098378 0.109803 0.008537 -0.002741 -0.000998 0.004375 0.028796 -0.013647 0.002875 0.010772 9.615692 8.792146 1.245876 -3.085990 8.059443 -2.114284 11.995488 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2.727415 12.560724 -0.000028 46 O 0.019958 1.725634 9.941219 -0.606892 38.525946 0.56102320E+03 0.13575470E+05 8.992133 7.293209 0.305137 2.161247 0.992768 27.498233 71.556709 0.711941 0.355539 -1.146430 -0.034269 -0.041710 -0.060300 0.080933 -0.033079 -0.010566 -0.045299 0.072803 0.036132 -0.078683 0.032380 0.046303 10.093669 6.166947 -1.666696 2.519651 9.873828 -4.172177 14.240232 -0.000032 47 O 3.409037 9.958238 5.668441 -0.574004 37.955885 0.56910693E+03 0.13867461E+05 8.953134 7.429276 0.322668 2.152133 0.995545 27.893716 73.652419 0.691150 0.363689 -1.136086 -0.034059 -0.090067 0.006308 0.096499 0.045040 0.018536 -0.025415 0.094869 0.148838 -0.096589 0.037475 0.059114 9.826498 11.802182 2.401804 -4.506017 8.726891 -1.513268 8.950421 -0.000027 48 O 2.044759 8.431912 6.560070 -0.570792 36.640438 0.54284926E+03 0.13039968E+05 8.688949 7.189788 0.399339 2.182040 0.997368 27.413064 71.288069 0.714043 0.357095 -1.144128 0.054587 0.014579 -0.075987 0.094691 0.038881 0.049624 -0.025231 -0.055146 0.015993 -0.084738 0.039719 0.045019 9.586718 8.341549 2.034180 -1.284316 14.722666 -1.002350 5.695938 -0.000031 49 O 1.477474 8.854931 12.259561 -0.667883 26.742866 0.45594997E+03 0.10573169E+05 7.170118 6.644749 -0.074346 2.059315 0.995821 26.790683 70.347669 0.727356 0.363138 -1.129853 0.050109 0.055582 -0.052656 0.091504 -0.046563 -0.004950 -0.004471 0.013550 -0.086401 -0.037624 -0.023837 0.061461 7.470426 9.694169 -2.467562 0.193523 7.330977 -0.307294 5.386133 -0.000014 50 O -0.408629 8.831543 0.599059 -0.827786 40.250392 0.76095715E+03 0.19891761E+05 9.218359 8.513259 0.149143 2.051416 0.997485 31.398085 85.205779 0.656040 0.357160 -1.143957 0.032127 0.036692 0.098379 0.109804 0.008537 -0.002741 -0.000998 0.004374 0.028799 -0.013648 0.002874 0.010773 9.615676 8.792131 1.245873 -3.085983 8.059428 -2.114278 11.995469 -0.000048 51 O 1.732913 0.744351 12.608343 -0.800073 42.708851 0.74590615E+03 0.19397336E+05 9.659088 8.466756 0.086288 2.050964 0.993940 30.425213 82.298255 0.653532 0.360397 -1.141606 0.064190 0.023296 0.033379 0.076008 -0.001608 -0.000512 0.006929 -0.007218 0.028378 -0.008753 -0.004199 0.012952 10.398346 7.780425 -0.365200 0.428170 16.583624 0.322727 6.830988 -0.000037 52 O -0.394038 9.395907 10.107713 -0.555955 32.457820 0.52854793E+03 0.12774048E+05 8.305053 7.261342 -0.355650 1.928955 0.998311 27.969754 76.065197 0.677456 0.374094 -1.116555 -0.052933 -0.038733 0.168490 0.180806 0.023986 -0.064499 -0.101462 -0.034216 0.109035 -0.097637 -0.046908 0.144545 8.951358 5.856903 0.274182 -1.944381 9.031438 -2.470416 11.965734 -0.000023 53 O 5.570178 6.785594 12.193846 -0.632543 38.040199 0.59583161E+03 0.14663831E+05 8.865938 7.521963 0.383426 2.148946 0.997711 28.763442 75.948796 0.698895 0.356098 -1.143833 -0.003800 -0.012580 -0.075555 0.076689 -0.001068 0.012904 -0.042317 0.137220 0.065261 -0.094921 0.031240 0.063681 9.631816 8.276530 1.896777 -3.969288 8.058180 -2.727417 12.560739 -0.000029 54 O -0.776050 6.809999 10.134481 -0.606893 38.525970 0.56102363E+03 0.13575483E+05 8.992137 7.293212 0.305137 2.161247 0.992768 27.498238 71.556727 0.711941 0.355539 -1.146430 -0.034268 -0.041710 0.060300 0.080933 -0.033079 0.010566 0.045299 0.072804 0.036133 -0.078683 0.032380 0.046303 10.093674 6.166952 -1.666700 -2.519655 9.873833 4.172178 14.240238 -0.000034 55 O 4.205045 4.873873 1.023459 -0.574004 37.955853 0.56910640E+03 0.13867444E+05 8.953129 7.429273 0.322668 2.152134 0.995545 27.893702 73.652367 0.691151 0.363689 -1.136086 -0.034059 -0.090068 -0.006308 0.096499 0.045040 -0.018536 0.025414 0.094868 0.148836 -0.096589 0.037475 0.059114 9.826492 11.802173 2.401804 4.506013 8.726886 1.513268 8.950417 -0.000027 56 O 2.840767 3.347546 0.131830 -0.570791 36.640399 0.54284853E+03 0.13039945E+05 8.688941 7.189782 0.399342 2.182041 0.997368 27.413054 71.288020 0.714044 0.357095 -1.144129 0.054587 0.014578 0.075988 0.094691 0.038881 -0.049624 0.025231 -0.055146 0.015993 -0.084738 0.039719 0.045019 9.586709 8.341540 2.034179 1.284314 14.722653 1.002349 5.695933 -0.000030 57 O 3.333601 6.398166 5.567661 -0.667884 26.742879 0.45595030E+03 0.10573179E+05 7.170121 6.644752 -0.074347 2.059315 0.995821 26.790691 70.347702 0.727355 0.363138 -1.129853 -0.050109 -0.055582 -0.052656 0.091504 -0.046563 0.004950 0.004472 0.013550 -0.086402 -0.037624 -0.023837 0.061462 7.470429 9.694171 -2.467563 -0.193523 7.330980 0.307294 5.386137 -0.000012 58 O 5.219703 6.421554 7.290959 -0.827789 40.250576 0.76096163E+03 0.19891909E+05 9.218389 8.513285 0.149140 2.051414 0.997485 31.398165 85.206080 0.656039 0.357160 -1.143957 -0.032127 -0.036692 0.098378 0.109803 0.008537 0.002741 0.000998 0.004375 0.028797 -0.013647 0.002874 0.010773 9.615707 8.792159 1.245878 3.085994 8.059455 2.114289 11.995508 -0.000046 59 O 4.670178 4.340014 5.916443 -0.800073 42.708825 0.74590557E+03 0.19397317E+05 9.659082 8.466751 0.086289 2.050965 0.993940 30.425202 82.298207 0.653533 0.360397 -1.141606 -0.064190 -0.023297 0.033377 0.076008 -0.001607 0.000512 -0.006928 -0.007219 0.028377 -0.008753 -0.004198 0.012951 10.398339 7.780421 -0.365195 -0.428170 16.583611 -0.322725 6.830985 -0.000040 60 O 5.205113 5.857189 3.415813 -0.555954 32.457742 0.52854632E+03 0.12773998E+05 8.305037 7.261330 -0.355646 1.928957 0.998311 27.969715 76.065033 0.677457 0.374094 -1.116555 0.052933 0.038733 0.168489 0.180806 0.023986 0.064499 0.101462 -0.034216 0.109035 -0.097637 -0.046908 0.144545 8.951341 5.856892 0.274180 1.944376 9.031421 2.470412 11.965709 -0.000024 61 O -0.759103 8.467502 5.501946 -0.632544 38.040174 0.59583124E+03 0.14663819E+05 8.865933 7.521960 0.383428 2.148947 0.997711 28.763434 75.948758 0.698896 0.356098 -1.143833 0.003801 0.012581 -0.075556 0.076690 -0.001067 -0.012904 0.042316 0.137220 0.065261 -0.094921 0.031240 0.063681 9.631811 8.276527 1.896777 3.969286 8.058176 2.727414 12.560730 -0.000029 62 O 5.587125 8.443097 3.442581 -0.606892 38.525844 0.56102136E+03 0.13575413E+05 8.992116 7.293196 0.305140 2.161248 0.992768 27.498194 71.556565 0.711942 0.355539 -1.146430 0.034269 0.041710 0.060300 0.080933 -0.033079 -0.010566 -0.045299 0.072804 0.036132 -0.078683 0.032380 0.046303 10.093650 6.166937 -1.666692 2.519647 9.873802 -4.172166 14.240211 -0.000031 63 O 2.198046 0.210493 7.715359 -0.574006 37.955954 0.56910822E+03 0.13867500E+05 8.953146 7.429286 0.322667 2.152133 0.995545 27.893743 73.652518 0.691150 0.363689 -1.136086 0.034059 0.090068 -0.006309 0.096499 0.045040 0.018536 -0.025415 0.094868 0.148838 -0.096589 0.037475 0.059114 9.826511 11.802197 2.401807 -4.506024 8.726902 -1.513270 8.950434 -0.000028 64 O 3.562324 1.736819 6.823730 -0.570791 36.640370 0.54284801E+03 0.13039929E+05 8.688936 7.189778 0.399342 2.182042 0.997368 27.413040 71.287967 0.714044 0.357095 -1.144129 -0.054587 -0.014579 0.075985 0.094689 0.038881 0.049624 -0.025231 -0.055146 0.015995 -0.084738 0.039720 0.045019 9.586703 8.341536 2.034178 -1.284313 14.722642 -1.002349 5.695930 -0.000031 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is -0.000064 The total net atomic charge of the unit cell is 0.000001 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= 10704 The rms potential error without charges in kcal/mol is= 7.11178 The rms potential error with partial charges in kcal/mol is= 1.85726 The RRMSE value at monopole order= 0.26115 The rms potential error with partial charges and cloud penetration in kcal/mol is= 1.85791 The RRMSE value at monopole order with cloud penetration is= 0.26124 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.43462 The RRMSE value at dipole order= 0.06111 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.42268 The RRMSE value at dipole order with cloud penetration= 0.05943 ****************************************************** 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.