76 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 7.764800 0.000000 0.000000 }, { 0.000000 9.982700 0.000000 }, { -2.263332 0.000000 14.981498 }] La 5.216708 5.423301 9.598346 1.955740 La 3.035494 0.431951 12.873901 1.955737 La 0.284760 4.559399 5.383152 1.955745 La 2.465974 9.550749 2.107597 1.955742 H 5.350493 1.064156 5.490719 0.096236 H 3.711251 8.000136 7.264528 0.097916 H 4.967090 1.096100 9.472801 0.127355 H 5.165041 6.055506 2.000030 0.096235 H 6.804283 3.008786 0.226221 0.097916 H 3.285112 6.087450 12.999446 0.127355 H 0.150975 8.918544 9.490779 0.096236 H 1.790217 1.982564 7.716970 0.097916 H 0.534378 8.886600 5.508697 0.127354 H 0.336427 3.927194 12.981468 0.096236 H -1.302815 6.973914 14.755277 0.097916 H 2.216356 3.895250 1.982052 0.127354 C 3.880494 8.625053 9.788312 0.651438 C 5.937941 2.644617 7.512922 0.682752 C 5.272019 1.297851 7.480112 -0.077455 C 5.058755 0.651870 6.270506 0.059199 C 4.104837 8.841677 7.316514 0.074644 C 4.294733 9.393421 8.572863 -0.086210 C 4.862263 0.673832 8.650467 -0.075104 C 2.331120 4.670506 8.063342 0.503747 C 4.371708 3.633703 12.683935 0.651438 C 4.577593 7.635967 -0.022173 0.682752 C 5.243515 6.289201 0.010637 -0.077455 C 5.456779 5.643220 1.220243 0.059199 C 6.410697 3.850327 0.174235 0.074644 C 3.957469 4.402071 13.899384 -0.086211 C 3.389939 5.665182 13.821780 -0.075104 C -1.843718 9.661856 14.408905 0.503748 C 1.620974 1.357647 5.193186 0.651438 C -0.436473 7.338083 7.468576 0.682752 C 0.229449 8.684849 7.501386 -0.077456 C 0.442713 9.330830 8.710992 0.059200 C 1.396631 1.141023 7.664984 0.074644 C 1.206735 0.589279 6.408635 -0.086211 C 0.639205 9.308868 6.331031 -0.075104 C 3.170348 5.312194 6.918156 0.503747 C 1.129760 6.348997 2.297563 0.651439 C 3.187207 2.346733 0.022173 0.682752 C 2.521285 3.693499 -0.010637 -0.077456 C 0.044689 4.339480 13.761255 0.059199 C -0.909229 6.132373 14.807263 0.074644 C 1.543999 5.580629 1.082114 -0.086211 C 2.111529 4.317518 1.159718 -0.075105 C 7.345186 0.320844 0.572593 0.503747 N 4.450617 9.441538 6.173875 -0.278591 N 6.064917 4.450188 1.316874 -0.278592 N 1.050851 0.541162 8.807623 -0.278591 N -0.563449 5.532512 13.664624 -0.278591 O 5.834253 3.314356 8.564173 -0.638859 O 6.552775 3.006789 6.491034 -0.654742 O 3.755582 9.230603 10.866979 -0.642944 O 3.687452 7.381708 9.654227 -0.640955 O 2.912144 4.459671 9.147403 -0.566093 O 1.137538 4.399675 7.799518 -0.588071 O 2.417949 8.305706 13.908074 -0.638859 O 3.962759 7.998139 0.999715 -0.654742 O 4.496620 4.239253 11.605268 -0.642946 O 4.564750 2.390358 12.818020 -0.640954 O 5.340058 9.451021 13.324844 -0.566093 O -0.650136 9.391025 14.672729 -0.588071 O -0.332785 6.668344 6.417325 -0.638860 O -1.051307 6.975911 8.490464 -0.654742 O 1.745886 0.752097 4.114519 -0.642946 O 1.814016 2.600992 5.327271 -0.640955 O 2.589324 5.523029 5.834095 -0.566093 O 4.363930 5.583025 7.181980 -0.588071 O 3.083519 1.676994 1.073424 -0.638859 O 1.538709 1.984561 13.981783 -0.654742 O 1.004848 5.743447 3.376230 -0.642946 O 0.936718 7.592342 2.163478 -0.640955 O 0.161410 0.531679 1.656654 -0.566094 O 6.151604 0.591675 0.308769 -0.588071 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 5.216708 5.423301 9.598346 1.955740 209.014969 0.55291448E+04 0.22273927E+06 25.041757 21.759023 1.326125 2.022323 0.999452 102.400750 280.516484 0.473495 0.321109 -1.251587 0.001000 -0.017966 0.005496 0.018814 -0.029407 0.031782 0.010919 0.074153 -0.219791 -0.083370 -0.005022 0.088392 27.605402 23.568026 2.198273 -1.989245 30.134038 -3.355435 29.114141 0.000117 2 La 3.035494 0.431951 12.873901 1.955737 209.015694 0.55291704E+04 0.22274057E+06 25.041823 21.759081 1.326114 2.022319 0.999452 102.400880 280.517088 0.473494 0.321109 -1.251586 -0.001003 -0.017963 -0.005495 0.018812 0.029409 0.031780 -0.010921 0.074152 -0.219787 -0.083369 -0.005022 0.088391 27.605473 23.568085 -2.198277 -1.989246 30.134114 3.355444 29.114219 0.000112 3 La 0.284760 4.559399 5.383152 1.955745 209.014293 0.55291210E+04 0.22273806E+06 25.041699 21.758972 1.326127 2.022324 0.999452 102.400583 280.515805 0.473496 0.321109 -1.251587 -0.001001 0.017964 -0.005495 0.018812 -0.029410 0.031779 0.010920 0.074154 -0.219790 -0.083369 -0.005024 0.088393 27.605339 23.567978 2.198271 -1.989243 30.133979 -3.355426 29.114060 0.000127 4 La 2.465974 9.550749 2.107597 1.955742 209.015015 0.55291453E+04 0.22273929E+06 25.041764 21.759027 1.326119 2.022321 0.999452 102.400708 280.516382 0.473495 0.321109 -1.251587 0.001001 0.017962 0.005497 0.018811 0.029408 0.031780 -0.010921 0.074147 -0.219785 -0.083368 -0.005020 0.088388 27.605412 23.568046 -2.198284 -1.989250 30.134058 3.355438 29.114132 0.000123 5 H 5.350493 1.064156 5.490719 0.096236 1.152171 0.86338714E+01 0.86249604E+02 1.809296 1.715746 -0.945899 2.426420 0.998552 3.524762 9.900493 0.479538 1.278591 -0.710257 0.013839 0.016551 -0.040782 0.046137 -0.001678 -0.005065 -0.002866 -0.003083 0.046186 -0.011237 -0.005432 0.016669 1.831192 1.626102 0.194183 -0.252010 1.686356 -0.358343 2.181119 0.000001 6 H 3.711251 8.000136 7.264528 0.097916 1.008780 0.72539557E+01 0.70817825E+02 1.773060 1.658066 -1.279881 2.270817 0.993669 3.892443 11.558641 0.441447 1.421215 -0.677656 -0.017800 -0.040331 -0.007648 0.044743 0.013162 0.000236 0.007443 -0.005665 -0.006329 -0.014257 -0.002232 0.016489 1.830604 1.627399 0.431520 0.038945 2.420020 0.060686 1.444392 -0.000001 7 H 4.967090 1.096100 9.472801 0.127355 1.044620 0.80065985E+01 0.79604612E+02 1.780059 1.719438 -1.282788 2.286084 0.994686 3.678402 10.793755 0.444897 1.384702 -0.686485 0.006274 0.018152 0.032980 0.038165 -0.001440 0.007642 0.005036 0.001468 0.017382 -0.009580 -0.001747 0.011327 1.784273 1.468031 0.103716 0.036604 1.732144 0.313441 2.152646 -0.000001 8 H 5.165041 6.055506 2.000030 0.096235 1.152172 0.86338855E+01 0.86249787E+02 1.809298 1.715748 -0.945905 2.426417 0.998552 3.524765 9.900507 0.479537 1.278592 -0.710256 -0.013839 0.016552 0.040782 0.046137 0.001677 -0.005065 0.002866 -0.003083 0.046186 -0.011237 -0.005432 0.016669 1.831195 1.626104 -0.194183 -0.252011 1.686358 0.358344 2.181123 0.000001 9 H 6.804283 3.008786 0.226221 0.097916 1.008781 0.72539665E+01 0.70817961E+02 1.773062 1.658067 -1.279883 2.270816 0.993669 3.892447 11.558657 0.441447 1.421215 -0.677656 0.017799 -0.040331 0.007648 0.044743 -0.013162 0.000236 -0.007443 -0.005665 -0.006329 -0.014257 -0.002232 0.016489 1.830605 1.627400 -0.431521 0.038945 2.420022 -0.060687 1.444394 -0.000001 10 H 3.285112 6.087450 12.999446 0.127355 1.044620 0.80066036E+01 0.79604685E+02 1.780061 1.719439 -1.282790 2.286082 0.994686 3.678404 10.793767 0.444897 1.384703 -0.686485 -0.006274 0.018152 -0.032980 0.038165 0.001440 0.007642 -0.005036 0.001468 0.017382 -0.009580 -0.001747 0.011327 1.784275 1.468032 -0.103716 0.036604 1.732145 -0.313442 2.152648 -0.000001 11 H 0.150975 8.918544 9.490779 0.096236 1.152164 0.86338022E+01 0.86248714E+02 1.809287 1.715738 -0.945893 2.426423 0.998552 3.524746 9.900427 0.479540 1.278589 -0.710257 -0.013839 -0.016552 0.040782 0.046137 -0.001677 -0.005065 -0.002867 -0.003083 0.046187 -0.011238 -0.005432 0.016670 1.831183 1.626095 0.194181 -0.252008 1.686348 -0.358341 2.181108 0.000001 12 H 1.790217 1.982564 7.716970 0.097916 1.008782 0.72539708E+01 0.70818002E+02 1.773061 1.658067 -1.279881 2.270817 0.993669 3.892446 11.558648 0.441447 1.421214 -0.677656 0.017800 0.040331 0.007648 0.044743 0.013162 0.000236 0.007443 -0.005665 -0.006329 -0.014257 -0.002232 0.016489 1.830605 1.627400 0.431520 0.038945 2.420021 0.060687 1.444393 -0.000001 13 H 0.534378 8.886600 5.508697 0.127354 1.044620 0.80066081E+01 0.79604742E+02 1.780061 1.719440 -1.282790 2.286082 0.994686 3.678406 10.793774 0.444897 1.384703 -0.686485 -0.006274 -0.018152 -0.032980 0.038165 -0.001440 0.007642 0.005036 0.001468 0.017381 -0.009580 -0.001747 0.011327 1.784276 1.468033 0.103716 0.036604 1.732146 0.313442 2.152649 -0.000001 14 H 0.336427 3.927194 12.981468 0.096236 1.152166 0.86338258E+01 0.86249005E+02 1.809289 1.715739 -0.945895 2.426422 0.998552 3.524751 9.900443 0.479540 1.278588 -0.710257 0.013839 -0.016552 -0.040782 0.046137 0.001677 -0.005065 0.002867 -0.003083 0.046186 -0.011238 -0.005432 0.016669 1.831185 1.626096 -0.194181 -0.252009 1.686349 0.358341 2.181110 0.000001 15 H -1.302815 6.973914 14.755277 0.097916 1.008780 0.72539562E+01 0.70817827E+02 1.773060 1.658065 -1.279880 2.270818 0.993669 3.892442 11.558635 0.441447 1.421215 -0.677656 -0.017800 0.040331 -0.007648 0.044743 -0.013162 0.000236 -0.007443 -0.005665 -0.006329 -0.014257 -0.002232 0.016489 1.830603 1.627398 -0.431520 0.038945 2.420019 -0.060687 1.444392 -0.000001 16 H 2.216356 3.895250 1.982052 0.127354 1.044623 0.80066382E+01 0.79605128E+02 1.780065 1.719444 -1.282795 2.286080 0.994686 3.678414 10.793808 0.444896 1.384704 -0.686485 0.006274 -0.018152 0.032980 0.038165 0.001440 0.007642 -0.005036 0.001468 0.017381 -0.009580 -0.001747 0.011327 1.784280 1.468036 -0.103717 0.036604 1.732150 -0.313443 2.152654 -0.000001 17 C 3.880494 8.625053 9.788312 0.651438 22.826264 0.24174663E+03 0.49928584E+04 7.500025 5.604002 -0.363314 1.942576 0.998707 22.316870 63.602382 0.608765 0.487155 -1.005849 -0.030959 -0.036013 0.061464 0.077674 0.010959 0.052207 0.000861 0.160470 -0.122387 -0.062116 -0.056340 0.118456 8.536785 4.697918 0.830055 -1.445989 9.727408 -0.045296 11.185029 -0.000009 18 C 5.937941 2.644617 7.512922 0.682752 20.783713 0.23154465E+03 0.47444157E+04 7.191917 5.562166 -0.371333 1.954361 0.998519 21.895101 62.736308 0.596587 0.501054 -0.995951 0.040729 0.062912 0.004611 0.075087 -0.054907 0.055911 -0.029495 0.108131 -0.032136 -0.072569 -0.041627 0.114196 8.153788 6.828630 2.609934 -1.868786 10.359664 0.656429 7.273071 -0.000005 19 C 5.272019 1.297851 7.480112 -0.077455 34.448451 0.47120323E+03 0.11245842E+05 9.235879 7.256266 0.104693 2.042275 0.999196 27.804381 79.208836 0.612453 0.419034 -1.067958 -0.021491 -0.035359 0.017836 0.045058 -0.019080 -0.005184 -0.001674 0.030548 0.016656 -0.027645 0.005051 0.022594 10.600921 7.941770 5.035858 -0.913547 14.491689 -0.651069 9.369303 -0.000008 20 C 5.058755 0.651870 6.270506 0.059199 25.125424 0.36678588E+03 0.83326157E+04 7.647760 6.566992 -0.085560 1.976181 0.999075 27.457231 79.708144 0.611485 0.440912 -1.040506 -0.015931 -0.027326 0.005270 0.032067 -0.058680 -0.017494 -0.043817 0.073629 -0.031916 -0.091217 0.016128 0.075089 8.031818 6.466272 2.921601 -0.319993 9.308290 -0.071483 8.320893 -0.000005 21 C 4.104837 8.841677 7.316514 0.074644 25.383115 0.37761330E+03 0.86933102E+04 7.922083 6.820251 -0.383273 1.889879 0.997186 27.850799 83.003290 0.575948 0.461939 -1.022295 0.021490 0.022169 -0.025444 0.040008 -0.031602 0.001251 0.012280 0.046581 -0.246528 -0.083845 0.003379 0.080467 8.362101 6.122971 2.384268 -0.405980 9.594194 -0.663336 9.369139 -0.000001 22 C 4.294733 9.393421 8.572863 -0.086210 35.164914 0.49040125E+03 0.11861317E+05 9.413394 7.457318 -0.112728 1.965934 0.998739 28.540012 82.753854 0.595497 0.425251 -1.060458 0.016292 0.034092 -0.021315 0.043382 -0.006771 0.005669 0.015522 0.007429 -0.038257 -0.024426 0.009523 0.014903 10.635675 7.005870 3.415322 -1.483198 12.072649 -2.419776 12.828507 -0.000003 23 C 4.862263 0.673832 8.650467 -0.075104 30.077180 0.43884746E+03 0.10437487E+05 8.661406 7.194104 -0.172659 1.926750 0.999178 29.667282 88.412253 0.582308 0.442253 -1.038668 -0.000057 -0.004425 -0.015320 0.015947 -0.043539 0.024014 0.007257 0.065482 -0.065863 -0.053729 -0.015484 0.069212 9.426377 6.895348 3.582929 -1.401950 11.860905 -1.541126 9.522878 -0.000002 24 C 2.331120 4.670506 8.063342 0.503747 22.816897 0.27359371E+03 0.57948955E+04 7.327748 5.854215 0.086318 2.076822 0.999513 23.355130 66.157353 0.615608 0.469745 -1.020868 -0.079291 -0.056727 0.104324 0.142788 -0.063012 -0.028188 0.065259 -0.189147 -0.180736 -0.090660 -0.075192 0.165852 8.070759 10.413531 1.830128 1.899532 5.663803 -0.777452 8.134942 -0.000007 25 C 4.371708 3.633703 12.683935 0.651438 22.826280 0.24174682E+03 0.49928634E+04 7.500028 5.604004 -0.363317 1.942575 0.998707 22.316882 63.602426 0.608765 0.487155 -1.005849 0.030960 -0.036012 -0.061464 0.077674 -0.010959 0.052206 -0.000861 0.160470 -0.122387 -0.062115 -0.056340 0.118456 8.536789 4.697919 -0.830055 -1.445990 9.727411 0.045297 11.185035 -0.000009 26 C 4.577593 7.635967 -0.022173 0.682752 20.783701 0.23154450E+03 0.47444115E+04 7.191914 5.562164 -0.371330 1.954363 0.998519 21.895088 62.736256 0.596587 0.501054 -0.995951 -0.040729 0.062912 -0.004611 0.075086 0.054907 0.055911 0.029495 0.108130 -0.032136 -0.072569 -0.041627 0.114196 8.153785 6.828627 -2.609932 -1.868785 10.359660 -0.656429 7.273068 -0.000005 27 C 5.243515 6.289201 0.010637 -0.077455 34.448435 0.47120299E+03 0.11245835E+05 9.235877 7.256265 0.104694 2.042276 0.999196 27.804373 79.208811 0.612453 0.419034 -1.067958 0.021491 -0.035359 -0.017836 0.045058 0.019080 -0.005184 0.001674 0.030548 0.016656 -0.027645 0.005051 0.022595 10.600918 7.941768 -5.035856 -0.913548 14.491685 0.651070 9.369302 -0.000011 28 C 5.456779 5.643220 1.220243 0.059199 25.125423 0.36678584E+03 0.83326147E+04 7.647760 6.566991 -0.085562 1.976180 0.999075 27.457234 79.708159 0.611485 0.440912 -1.040506 0.015932 -0.027326 -0.005270 0.032067 0.058680 -0.017493 0.043817 0.073628 -0.031916 -0.091217 0.016128 0.075089 8.031818 6.466271 -2.921601 -0.319994 9.308290 0.071485 8.320893 -0.000005 29 C 6.410697 3.850327 0.174235 0.074644 25.383137 0.37761370E+03 0.86933224E+04 7.922088 6.820255 -0.383274 1.889879 0.997186 27.850824 83.003398 0.575948 0.461939 -1.022294 -0.021490 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7.327743 5.854212 0.086320 2.076823 0.999513 23.355114 66.157287 0.615608 0.469745 -1.020868 0.079291 -0.056727 -0.104324 0.142788 0.063012 -0.028188 -0.065259 -0.189147 -0.180736 -0.090660 -0.075192 0.165853 8.070754 10.413524 -1.830126 1.899531 5.663800 0.777452 8.134937 -0.000006 33 C 1.620974 1.357647 5.193186 0.651438 22.826281 0.24174683E+03 0.49928643E+04 7.500031 5.604006 -0.363318 1.942575 0.998707 22.316893 63.602489 0.608765 0.487155 -1.005849 0.030960 0.036012 -0.061464 0.077673 0.010959 0.052206 0.000861 0.160470 -0.122387 -0.062115 -0.056341 0.118456 8.536792 4.697922 0.830056 -1.445990 9.727417 -0.045297 11.185037 -0.000009 34 C -0.436473 7.338083 7.468576 0.682752 20.783718 0.23154471E+03 0.47444172E+04 7.191918 5.562167 -0.371332 1.954362 0.998519 21.895104 62.736318 0.596587 0.501054 -0.995951 -0.040729 -0.062912 -0.004611 0.075086 -0.054907 0.055911 -0.029495 0.108130 -0.032136 -0.072569 -0.041627 0.114196 8.153790 6.828631 2.609935 -1.868787 10.359666 0.656427 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-0.332785 6.668344 6.417325 -0.638860 38.729832 0.61691376E+03 0.15377921E+05 9.123756 7.759023 0.224944 2.106199 0.995630 29.011104 78.129257 0.671447 0.365949 -1.131426 -0.028935 0.065904 0.039413 0.082061 -0.048918 0.030571 0.019418 0.052132 0.057540 -0.076260 0.020860 0.055400 9.836281 6.971259 -0.798050 -1.176121 12.261368 4.684907 10.276217 -0.000016 66 O -1.051307 6.975911 8.490464 -0.654742 39.819307 0.62523311E+03 0.15626597E+05 9.289650 7.787909 0.233569 2.106098 0.995439 29.133704 78.383248 0.673678 0.363773 -1.133910 0.036020 0.035751 -0.066186 0.083404 -0.023967 0.009860 -0.031904 0.100613 0.017940 -0.070067 0.011266 0.058802 10.307825 11.424208 3.418809 -4.493912 9.436529 -2.796820 10.062739 -0.000018 67 O 1.745886 0.752097 4.114519 -0.642946 47.527635 0.64813919E+03 0.16321126E+05 10.421271 7.913188 0.310743 2.128615 0.996113 29.109768 78.231561 0.671364 0.362298 -1.136755 -0.055169 0.070962 0.055077 0.105417 -0.000572 0.029078 0.040573 0.120560 -0.007566 -0.081636 0.007171 0.074465 12.121337 6.555602 -0.581953 -1.679568 8.959172 4.914982 20.849237 -0.000011 68 O 1.814016 2.600992 5.327271 -0.640955 38.953423 0.60411578E+03 0.14944568E+05 9.079097 7.613209 0.387675 2.155362 0.996829 28.867963 76.848151 0.688171 0.359788 -1.138947 0.077522 -0.062381 0.006731 0.099731 0.009511 0.040328 0.035973 0.016586 -0.210952 -0.091669 0.023796 0.067873 9.912224 6.180381 0.906219 -0.053035 16.571528 0.725003 6.984762 -0.000018 69 O 2.589324 5.523029 5.834095 -0.566093 35.363877 0.54730114E+03 0.13224568E+05 8.522849 7.271177 0.335673 2.146908 0.997828 28.043214 74.066972 0.699740 0.362255 -1.135654 0.082292 0.023569 0.027241 0.089831 -0.048537 0.063849 0.041089 -0.076845 -0.008592 -0.112509 0.045790 0.066719 9.186468 9.124231 0.210984 4.097684 6.526303 -0.572142 11.908869 -0.000021 70 O 4.363930 5.583025 7.181980 -0.588071 40.553799 0.64152486E+03 0.16157261E+05 9.471381 7.979035 0.079313 2.055214 0.996170 29.076726 78.849577 0.653481 0.372150 -1.126076 -0.045454 0.008859 -0.079465 0.091973 -0.013838 0.045650 0.047363 -0.031741 -0.221127 -0.107220 0.038670 0.068550 10.522650 16.077134 2.563985 2.704290 8.388099 0.657092 7.102717 -0.000015 71 O 3.083519 1.676994 1.073424 -0.638859 38.729818 0.61691353E+03 0.15377913E+05 9.123753 7.759021 0.224944 2.106199 0.995630 29.011097 78.129230 0.671448 0.365949 -1.131426 0.028935 0.065904 -0.039413 0.082060 0.048918 0.030570 -0.019417 0.052132 0.057540 -0.076260 0.020861 0.055399 9.836278 6.971258 0.798050 -1.176121 12.261364 -4.684905 10.276213 -0.000017 72 O 1.538709 1.984561 13.981783 -0.654742 39.819277 0.62523256E+03 0.15626579E+05 9.289643 7.787903 0.233574 2.106100 0.995439 29.133694 78.383197 0.673679 0.363773 -1.133910 -0.036020 0.035750 0.066187 0.083404 0.023967 0.009860 0.031904 0.100613 0.017938 -0.070068 0.011265 0.058802 10.307817 11.424199 -3.418806 -4.493908 9.436521 2.796817 10.062731 -0.000017 73 O 1.004848 5.743447 3.376230 -0.642946 47.527590 0.64813860E+03 0.16321108E+05 10.421263 7.913184 0.310746 2.128616 0.996113 29.109758 78.231517 0.671365 0.362298 -1.136755 0.055169 0.070963 -0.055077 0.105417 0.000573 0.029079 -0.040573 0.120560 -0.007567 -0.081637 0.007171 0.074465 12.121327 6.555598 0.581953 -1.679568 8.959166 -4.914976 20.849219 -0.000013 74 O 0.936718 7.592342 2.163478 -0.640955 38.953352 0.60411442E+03 0.14944526E+05 9.079085 7.613199 0.387679 2.155363 0.996829 28.867937 76.848047 0.688172 0.359788 -1.138947 -0.077522 -0.062381 -0.006730 0.099731 -0.009511 0.040328 -0.035973 0.016586 -0.210952 -0.091669 0.023796 0.067873 9.912211 6.180374 -0.906218 -0.053035 16.571507 -0.725001 6.984752 -0.000017 75 O 0.161410 0.531679 1.656654 -0.566094 35.363974 0.54730298E+03 0.13224624E+05 8.522865 7.271189 0.335669 2.146906 0.997828 28.043253 74.067120 0.699739 0.362255 -1.135654 -0.082291 0.023568 -0.027242 0.089830 0.048537 0.063849 -0.041089 -0.076845 -0.008592 -0.112510 0.045791 0.066719 9.186486 9.124252 -0.210985 4.097695 6.526314 0.572142 11.908892 -0.000019 76 O 6.151604 0.591675 0.308769 -0.588071 40.553859 0.64152597E+03 0.16157298E+05 9.471393 7.979044 0.079309 2.055213 0.996170 29.076742 78.849657 0.653481 0.372151 -1.126076 0.045453 0.008858 0.079464 0.091973 0.013838 0.045651 -0.047364 -0.031740 -0.221129 -0.107221 0.038671 0.068550 10.522664 16.077157 -2.563989 2.704297 8.388109 -0.657093 7.102726 -0.000016 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is -0.000125 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= 3140 The rms potential error without charges in kcal/mol is= 5.52358 The rms potential error with partial charges in kcal/mol is= 1.72218 The RRMSE value at monopole order= 0.31179 The rms potential error with partial charges and cloud penetration in kcal/mol is= 1.71588 The RRMSE value at monopole order with cloud penetration is= 0.31065 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.89235 The RRMSE value at dipole order= 0.16155 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.88378 The RRMSE value at dipole order with cloud penetration= 0.16000 ****************************************************** 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.