312 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 14.382700 0.000000 0.000000 }, { -7.191350 12.455784 0.000000 }, { 0.000000 0.000000 19.992000 }] P 4.242465 3.625879 0.659936 1.139952 P 3.218273 5.632007 2.663334 1.079635 P 8.210220 6.968762 0.659936 1.139952 P -3.923025 6.852674 2.663334 1.079636 P 9.121365 1.861143 0.659936 1.139953 P 7.896102 -0.028897 2.663334 1.079636 P 2.948885 8.829905 19.332064 1.139952 P 3.973077 6.823777 17.328666 1.079635 P -1.018870 5.487022 19.332064 1.139953 P -3.268325 5.603110 17.328666 1.079636 P -1.930015 10.594641 19.332064 1.139953 P 6.486598 0.028897 17.328666 1.079636 P 10.140235 3.625879 9.336064 1.139953 P -3.218273 5.632007 7.332666 1.079636 P 6.172480 6.968762 9.336064 1.139952 P 3.923025 6.852674 7.332666 1.079635 P 5.261335 1.861143 9.336064 1.139952 P 6.486598 -0.028897 7.332666 1.079635 P -2.948885 8.829905 10.655936 1.139953 P -3.973077 6.823777 12.659334 1.079636 P 1.018870 5.487022 10.655936 1.139952 P 3.268325 5.603110 12.659334 1.079635 P 1.930015 10.594641 10.655936 1.139952 P 7.896102 0.028897 12.659334 1.079635 H 2.123606 3.005581 2.221111 0.373936 H 4.768584 3.932291 4.194322 0.171424 H 5.746608 4.181407 2.992802 0.175589 H 5.218044 2.735290 3.286685 0.162220 H 8.732456 9.113897 2.221111 0.373935 H 8.212522 6.359923 4.194322 0.171424 H 7.939250 5.388372 2.992802 0.175589 H 6.951159 6.569180 3.286685 0.162220 H 10.717988 0.336306 2.221111 0.373935 H 8.592944 2.163570 4.194322 0.171424 H 7.888192 2.886005 2.992802 0.175589 H 9.404848 3.151313 3.286685 0.162221 H 5.067744 9.450203 17.770889 0.373936 H 2.422766 8.523493 15.797678 0.171424 H 1.444742 8.274377 16.999198 0.175589 H 1.973306 9.720494 16.705315 0.162220 H -1.541106 3.341887 17.770889 0.373935 H -1.021172 6.095861 15.797678 0.171424 H -0.747900 7.067412 16.999198 0.175589 H 0.240191 5.886604 16.705315 0.162220 H -3.526638 12.119478 17.770889 0.373935 H -1.401594 10.292214 15.797678 0.171424 H -0.696842 9.569779 16.999198 0.175589 H 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0.155473 H 0.310666 4.058094 3.620551 0.099349 H 12.361931 3.158787 4.806077 0.108999 H -0.883817 2.213393 4.288284 0.064099 H 11.916786 2.350406 2.668932 0.341280 H -1.305230 3.050422 2.143142 0.362311 H 11.946271 3.803996 2.656937 0.379244 H 0.809746 4.977331 5.785685 0.155473 H -0.310666 4.058094 6.375449 0.099348 H 2.020769 3.158787 5.189923 0.108998 H 0.883817 2.213393 5.707716 0.064100 H 2.465914 2.350406 7.327068 0.341280 H 1.305230 3.050422 7.852858 0.362311 H 2.436429 3.803996 7.339063 0.379244 H -2.475982 10.668379 4.210315 0.155473 H -3.832270 10.157692 3.620551 0.099349 H 3.745974 0.170644 4.806077 0.108999 H -4.832587 12.114496 4.288284 0.064099 H 3.268469 0.960341 2.668932 0.341280 H -3.896993 12.060936 2.143142 0.362310 H 4.512572 0.208012 2.656937 0.379244 H -3.285728 9.265858 5.785685 0.155473 H -3.521604 10.695782 6.375449 0.099349 H 8.916555 9.126353 5.189923 0.108999 H -5.716404 10.583680 5.707716 0.064100 H 7.993905 9.145037 7.327068 0.341280 H -5.202223 9.800211 7.852858 0.362310 H 9.267493 8.443776 7.339063 0.379244 H 3.285728 9.265858 4.210315 0.155473 H 3.521604 10.695782 3.620551 0.099348 H 5.466145 9.126353 4.806077 0.108998 H 5.716404 10.583680 4.288284 0.064100 H 6.388795 9.145037 2.668932 0.341280 H 5.202223 9.800211 2.143142 0.362310 H 5.115207 8.443776 2.656937 0.379244 H 2.475982 10.668379 5.785685 0.155473 H 3.832270 10.157692 6.375449 0.099349 H 10.636726 0.170644 5.189923 0.108999 H 4.832587 12.114496 5.707716 0.064100 H 11.114231 0.960341 7.327068 0.341280 H 3.896993 12.060936 7.852858 0.362311 H 9.870128 0.208012 7.339063 0.379244 H 8.001096 7.478453 15.781685 0.155473 H 6.880684 8.397690 16.371449 0.099349 H -5.170581 9.296997 15.185923 0.108999 H 8.075167 10.242391 15.703716 0.064099 H -4.725436 10.105378 17.323068 0.341280 H 8.496580 9.405362 17.848858 0.362310 H -4.754921 8.651788 17.335063 0.379244 H 6.381604 7.478453 14.206315 0.155473 H 7.502016 8.397690 13.616551 0.099348 H 5.170581 9.296997 14.802077 0.108998 H 6.307533 10.242391 14.284284 0.064100 H 4.725436 10.105378 12.664932 0.341280 H 5.886120 9.405362 12.139142 0.362311 H 4.754921 8.651788 12.652937 0.379244 H 9.667332 1.787405 15.781685 0.155473 H 11.023620 2.298092 16.371449 0.099349 H 3.445376 12.285140 15.185923 0.108999 H 12.023937 0.341288 15.703716 0.064099 H 3.922881 11.495443 17.323068 0.341280 H 11.088343 0.394848 17.848858 0.362310 H 2.678778 12.247772 17.335063 0.379244 H 10.477078 3.189926 14.206315 0.155473 H 10.712954 1.760002 13.616551 0.099349 H -1.725205 3.329431 14.802077 0.108999 H 12.907754 1.872104 14.284284 0.064100 H -0.802555 3.310747 12.664932 0.341280 H 12.393573 2.655573 12.139142 0.362310 H -2.076143 4.012008 12.652937 0.379244 H 3.905622 3.189926 15.781685 0.155473 H 3.669746 1.760002 16.371449 0.099348 H 1.725205 3.329431 15.185923 0.108998 H 1.474946 1.872104 15.703716 0.064100 H 0.802555 3.310747 17.323068 0.341280 H 1.989127 2.655573 17.848858 0.362310 H 2.076143 4.012008 17.335063 0.379244 H 4.715368 1.787405 14.206315 0.155473 H 3.359080 2.298092 13.616551 0.099349 H -3.445376 12.285140 14.802077 0.108999 H 2.358763 0.341288 14.284284 0.064100 H -3.922881 11.495443 12.664932 0.341280 H 3.294357 0.394848 12.139142 0.362311 H -2.678778 12.247772 12.652937 0.379244 Ru 4.702352 6.555105 0.222511 1.018716 Ru 10.517062 5.105875 0.222511 1.018714 Ru 6.354636 0.794804 0.222511 1.018717 Ru 2.488998 5.900679 19.769489 1.018715 Ru -3.325712 7.349909 19.769489 1.018715 Ru 0.836714 11.660980 19.769489 1.018713 Ru 9.680348 6.555105 9.773489 1.018715 Ru 3.865638 5.105875 9.773489 1.018717 Ru 8.028064 0.794804 9.773489 1.018711 Ru -2.488998 5.900679 10.218511 1.018716 Ru 3.325712 7.349909 10.218511 1.018713 Ru -0.836714 11.660980 10.218511 1.018718 C 3.812135 3.914853 2.385046 -0.113004 C 4.994393 3.668228 3.298680 -0.477284 C 8.675645 7.196952 2.385046 -0.113004 C 7.870933 6.296399 3.298680 -0.477284 C 9.086271 1.343979 2.385046 -0.113005 C 8.708725 2.491157 3.298680 -0.477284 C 3.379215 8.540931 17.606954 -0.113004 C 2.196957 8.787556 16.693320 -0.477284 C -1.484295 5.258832 17.606954 -0.113004 C -0.679583 6.159385 16.693320 -0.477284 C -1.894921 11.111805 17.606954 -0.113005 C -1.517375 9.964627 16.693320 -0.477284 C 10.570565 3.914853 7.610954 -0.113005 C 9.388307 3.668228 6.697320 -0.477284 C 5.707055 7.196952 7.610954 -0.113004 C 6.511767 6.296399 6.697320 -0.477284 C 5.296429 1.343979 7.610954 -0.113004 C 5.673975 2.491157 6.697320 -0.477283 C -3.379215 8.540931 12.381046 -0.113005 C -2.196957 8.787556 13.294680 -0.477284 C 1.484295 5.258832 12.381046 -0.113004 C 0.679583 6.159385 13.294680 -0.477284 C 1.894921 11.111805 12.381046 -0.113004 C 1.517375 9.964627 13.294680 -0.477283 C -0.357410 4.126601 4.320271 -0.189973 C -1.320332 3.066614 4.140343 0.003024 C 0.357410 4.126601 5.675729 -0.189973 C 1.320332 3.066614 5.855657 0.003024 C -3.438904 10.702010 4.320271 -0.189973 C -3.875419 12.065918 4.140343 0.003024 C -3.796314 10.082957 5.675729 -0.189973 C -5.195750 9.779036 5.855657 0.003024 C 3.796314 10.082957 4.320271 -0.189973 C 5.195750 9.779036 4.140343 0.003024 C 3.438904 10.702010 5.675729 -0.189973 C 3.875419 12.065918 5.855657 0.003024 C 7.548760 8.329183 15.671729 -0.189973 C 8.511682 9.389170 15.851657 0.003024 C 6.833940 8.329183 14.316271 -0.189973 C 5.871018 9.389170 14.136343 0.003024 C 10.630254 1.753774 15.671729 -0.189973 C 11.066769 0.389866 15.851657 0.003024 C 10.987664 2.372827 14.316271 -0.189973 C 12.387100 2.676748 14.136343 0.003024 C 3.395036 2.372827 15.671729 -0.189973 C 1.995600 2.676748 15.851657 0.003024 C 3.752446 1.753774 14.316271 -0.189973 C 3.315931 0.389866 14.136343 0.003024 O 5.363309 4.616114 0.307877 -0.574130 O 2.984410 3.943501 19.817470 -0.689500 O 4.623319 2.178517 0.520992 -0.683453 O 4.362992 6.560461 2.260895 -0.654042 O 1.994880 5.866674 1.733506 -0.595809 O 2.808222 5.763291 4.110555 -0.627055 O 2.785210 2.963231 2.752299 -0.522852 O 8.507367 5.502965 0.307877 -0.574130 O 9.114317 7.899458 19.817470 -0.689500 O 6.766341 7.362614 0.520992 -0.683453 O 10.691380 5.397091 2.260895 -0.654042 O -3.108101 7.794830 1.733506 -0.595808 O -3.604305 7.142147 4.110555 -0.627055 O 8.364978 8.562106 2.752299 -0.522851 O 7.703374 2.336705 0.307877 -0.574130 O 9.475323 0.612825 19.817470 -0.689501 O 10.184390 2.914653 0.520992 -0.683453 O 6.519678 0.498231 2.260895 -0.654042 O 1.113221 11.250064 1.733506 -0.595807 O 0.796082 12.006130 4.110555 -0.627055 O 10.423862 0.930447 2.752299 -0.522851 O 1.828041 7.839670 19.684123 -0.574130 O 4.206940 8.512283 0.174530 -0.689500 O 2.568031 10.277267 19.471008 -0.683453 O 2.828358 5.895323 17.731105 -0.654042 O 5.196470 6.589110 18.258494 -0.595809 O 4.383128 6.692493 15.881445 -0.627055 O 4.406140 9.492553 17.239701 -0.522852 O -1.316017 6.952819 19.684123 -0.574130 O -1.922967 4.556326 0.174530 -0.689500 O 0.425009 5.093170 19.471008 -0.683453 O -3.500030 7.058693 17.731105 -0.654042 O 10.299451 4.660954 18.258494 -0.595807 O 10.795655 5.313637 15.881445 -0.627055 O -1.173628 3.893678 17.239701 -0.522851 O -0.512024 10.119079 19.684123 -0.574130 O -2.283973 11.842959 0.174530 -0.689501 O -2.993040 9.541131 19.471008 -0.683454 O 0.671672 11.957553 17.731105 -0.654041 O 6.078129 1.205720 18.258494 -0.595808 O 6.395268 0.449654 15.881445 -0.627055 O -3.232512 11.525337 17.239701 -0.522851 O 9.019391 4.616114 9.688123 -0.574130 O 11.398290 3.943501 10.170530 -0.689502 O 9.759381 2.178517 9.475008 -0.683454 O 10.019708 6.560461 7.735105 -0.654042 O -1.994880 5.866674 8.262494 -0.595808 O -2.808222 5.763291 5.885445 -0.627055 O 11.597490 2.963231 7.243701 -0.522851 O 5.875333 5.502965 9.688123 -0.574130 O 5.268383 7.899458 10.170530 -0.689500 O 7.616359 7.362614 9.475008 -0.683453 O 3.691320 5.397091 7.735105 -0.654042 O 3.108101 7.794830 8.262494 -0.595809 O 3.604305 7.142147 5.885445 -0.627055 O 6.017722 8.562106 7.243701 -0.522852 O 6.679326 2.336705 9.688123 -0.574130 O 4.907377 0.612825 10.170530 -0.689500 O 4.198310 2.914653 9.475008 -0.683453 O 7.863022 0.498231 7.735105 -0.654041 O -1.113221 11.250064 8.262494 -0.595808 O -0.796082 12.006130 5.885445 -0.627055 O 3.958838 0.930447 7.243701 -0.522851 O -1.828041 7.839670 10.303877 -0.574130 O -4.206940 8.512283 9.821470 -0.689501 O -2.568031 10.277267 10.516992 -0.683454 O -2.828358 5.895323 12.256895 -0.654042 O 9.186230 6.589110 11.729506 -0.595808 O 9.999572 6.692493 14.106555 -0.627055 O -4.406140 9.492553 12.748299 -0.522851 O 1.316017 6.952819 10.303877 -0.574130 O 1.922967 4.556326 9.821470 -0.689500 O -0.425009 5.093170 10.516992 -0.683453 O 3.500030 7.058693 12.256895 -0.654042 O 4.083249 4.660954 11.729506 -0.595809 O 3.587045 5.313637 14.106555 -0.627055 O 1.173628 3.893678 12.748299 -0.522852 O 0.512024 10.119079 10.303877 -0.574130 O 2.283973 11.842959 9.821470 -0.689500 O 2.993040 9.541131 10.516992 -0.683453 O -0.671672 11.957553 12.256895 -0.654042 O 8.304571 1.205720 11.729506 -0.595807 O 7.987432 0.449654 14.106555 -0.627055 O 3.232512 11.525337 12.748299 -0.522852 N 12.436002 3.067860 2.760295 -0.508149 N 1.946698 3.067860 7.235705 -0.508149 N 3.630193 0.151961 2.760295 -0.508149 N 8.874845 9.235964 7.235705 -0.508149 N 5.507855 9.235964 2.760295 -0.508149 N 10.752507 0.151961 7.235705 -0.508149 N -5.244652 9.387924 17.231705 -0.508149 N 5.244652 9.387924 12.756295 -0.508149 N 3.561157 12.303823 17.231705 -0.508149 N -1.683495 3.219820 12.756295 -0.508149 N 1.683495 3.219820 17.231705 -0.508149 N -3.561157 12.303823 12.756295 -0.508149 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 P 4.242465 3.625879 0.659936 1.139952 75.519007 0.13484288E+04 0.41421384E+05 14.259011 11.514321 0.408701 1.889435 0.999838 52.257018 163.220568 0.540791 0.368706 -1.114266 0.067476 -0.080849 -0.149546 0.182903 0.032131 0.021916 -0.002487 0.236652 0.091264 -0.137994 0.025040 0.112954 16.596285 14.184547 -5.099644 0.827985 21.830773 -1.208357 13.773536 0.006983 2 P 3.218273 5.632007 2.663334 1.079635 74.760816 0.14819323E+04 0.46434628E+05 13.902856 11.887644 0.448319 1.892561 0.999832 53.399489 166.395500 0.546636 0.357598 -1.127050 -0.021782 0.149485 0.053286 0.160186 -0.005712 0.077693 -0.006317 0.074004 -0.420392 -0.162624 0.032625 0.129999 15.246661 12.898467 -0.159955 -0.701846 13.347528 -1.381928 19.493990 0.005137 3 P 8.210220 6.968762 0.659936 1.139952 75.519028 0.13484289E+04 0.41421389E+05 14.259018 11.514325 0.408700 1.889435 0.999838 52.257052 163.220727 0.540791 0.368706 -1.114265 -0.103755 -0.018011 -0.149546 0.182903 0.086407 -0.013111 -0.017737 -0.173978 0.091263 -0.137993 0.025040 0.112954 16.596295 24.335661 -0.761071 -1.460474 11.679685 -0.112894 13.773540 0.006983 4 P -3.923025 6.852674 2.663334 1.079636 74.760786 0.14819339E+04 0.46434668E+05 13.902829 11.887635 0.448318 1.892562 0.999832 53.399396 166.394923 0.546637 0.357597 -1.127051 0.140350 -0.055879 0.053286 0.160187 0.034902 -0.044317 -0.064125 -0.027106 -0.420394 -0.162624 0.032625 0.129999 15.246620 13.373755 -0.114476 -0.845854 12.872190 1.298785 19.493914 0.005137 5 P 9.121365 1.861143 0.659936 1.139953 75.518922 0.13484250E+04 0.41421248E+05 14.259010 11.514310 0.408710 1.889438 0.999838 52.257041 163.220734 0.540791 0.368706 -1.114265 0.036279 0.098861 -0.149546 0.182903 -0.118538 -0.008803 0.020222 -0.062676 0.091271 -0.137995 0.025043 0.112952 16.596294 15.502786 5.860744 0.632478 20.512562 1.321258 13.773534 0.006984 6 P 7.896102 -0.028897 2.663334 1.079636 74.760711 0.14819315E+04 0.46434582E+05 13.902825 11.887629 0.448338 1.892567 0.999832 53.399381 166.394919 0.546637 0.357597 -1.127051 -0.118567 -0.093606 0.053286 0.160186 -0.029187 -0.033375 0.070443 -0.046897 -0.420394 -0.162625 0.032627 0.129998 15.246618 13.096724 0.274429 1.547705 13.149216 0.083138 19.493915 0.005137 7 P 2.948885 8.829905 19.332064 1.139952 75.519008 0.13484289E+04 0.41421386E+05 14.259011 11.514321 0.408701 1.889435 0.999838 52.257018 163.220566 0.540791 0.368706 -1.114266 -0.067476 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0.026677 0.149710 -0.045507 -0.011589 0.057097 7.121448 7.527997 -0.622394 2.034637 5.744188 0.150233 8.092158 0.000407 309 N 3.561157 12.303823 17.231705 -0.508149 22.253993 0.34806824E+03 0.76823381E+04 6.759479 6.090760 -0.424828 1.953043 0.989402 26.163415 71.102765 0.694332 0.399678 -1.083323 0.011352 0.050980 -0.117493 0.128579 0.013467 0.015686 -0.020645 -0.006703 0.149708 -0.045506 -0.011590 0.057096 7.121466 5.651140 0.461216 -1.147426 7.621077 -1.686931 8.092181 0.000407 310 N -1.683495 3.219820 12.756295 -0.508149 22.253995 0.34806828E+03 0.76823392E+04 6.759479 6.090760 -0.424828 1.953043 0.989402 26.163417 71.102770 0.694332 0.399678 -1.083323 -0.038474 -0.035321 0.117493 0.128579 0.009636 -0.025722 0.003263 -0.019973 0.149707 -0.045506 -0.011590 0.057096 7.121466 6.729167 1.083613 -0.887213 6.543048 -1.837166 8.092183 0.000407 311 N 1.683495 3.219820 17.231705 -0.508149 22.254021 0.34806874E+03 0.76823467E+04 6.759461 6.090745 -0.424833 1.953041 0.989402 26.163444 71.102680 0.694337 0.399675 -1.083325 0.038474 -0.035322 -0.117493 0.128579 -0.009635 -0.025722 -0.003265 -0.019975 0.149710 -0.045507 -0.011590 0.057097 7.121447 6.729151 -1.083609 -0.887215 6.543035 1.837162 8.092155 0.000407 312 N -3.561157 12.303823 12.756295 -0.508149 22.254137 0.34807104E+03 0.76824166E+04 6.759507 6.090781 -0.424838 1.953039 0.989402 26.163529 71.103194 0.694331 0.399677 -1.083323 -0.011351 0.050981 0.117494 0.128580 -0.013469 0.015686 0.020642 -0.006706 0.149706 -0.045507 -0.011587 0.057094 7.121498 5.651159 -0.461213 -1.147433 7.621122 1.686953 8.092213 0.000407 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 23.929104 The total net atomic charge of the unit cell is -0.000002 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= 31864 The rms potential error without charges in kcal/mol is= 47.33888 The rms potential error with partial charges in kcal/mol is= 11.25297 The RRMSE value at monopole order= 0.23771 The rms potential error with partial charges and cloud penetration in kcal/mol is= 11.23304 The RRMSE value at monopole order with cloud penetration is= 0.23729 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.57813 The RRMSE value at dipole order= 0.01221 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.57427 The RRMSE value at dipole order with cloud penetration= 0.01213 ****************************************************** 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.