50 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 9.910000 0.000000 0.000000 }, { 4.256336 9.866034 0.000000 }, { 4.584531 3.466798 9.471411 }] La 5.182441 1.862538 4.833261 1.933773 La 13.568426 11.470294 4.638150 1.933777 H 9.327819 7.120300 3.129354 0.120852 H 9.878545 4.852343 3.229751 0.109561 H 3.823874 5.855905 3.939160 0.108273 H 13.155771 8.121678 3.897486 0.100429 H 13.644821 9.062533 8.424820 0.119955 H 9.602292 9.099473 8.657817 0.115369 H 9.423048 6.212532 6.342057 0.120852 H 8.872322 8.480489 6.241660 0.109560 H 5.016993 7.476927 5.532251 0.108273 H 5.595096 5.211154 5.573925 0.100429 H 5.106046 4.270299 1.046591 0.119953 H 9.148575 4.233359 0.813594 0.115368 C 10.746282 9.268424 3.704269 0.620345 C 11.171049 7.821285 3.575458 -0.020797 C 10.218207 6.859338 3.330148 -0.092248 C 10.548524 5.510173 3.374664 -0.093818 C 11.856845 5.123647 3.631339 -0.031047 C 12.828337 6.108870 3.802772 -0.100826 C 12.487929 7.457076 3.777199 -0.116246 C 6.558380 9.661431 5.645908 0.666956 C 11.546443 10.169029 7.175541 0.638177 C 11.607313 9.236520 8.355679 -0.029510 C 12.839978 8.795980 8.852928 -0.099652 C 10.445382 8.816997 8.991210 -0.105791 C 8.004585 4.064408 5.767142 0.620345 C 7.579818 5.511547 5.895953 -0.020797 C 8.532660 6.473494 6.141263 -0.092249 C 8.202343 7.822659 6.096747 -0.093818 C 6.894022 8.209185 5.840072 -0.031047 C 5.922530 7.223962 5.668639 -0.100826 C 6.262938 5.875756 5.694212 -0.116246 C 12.192487 3.671401 3.825503 0.666955 C 7.204424 3.163803 2.295870 0.638177 C 7.143554 4.096312 1.115732 -0.029512 C 5.910889 4.536852 0.618483 -0.099643 C 8.305485 4.515835 0.480201 -0.105782 O 9.545585 9.561732 3.527153 -0.569305 O 11.605787 10.131501 4.043345 -0.702700 O 15.247108 9.967754 5.531304 -0.660318 O 7.481540 10.484417 5.619388 -0.640199 O 10.405882 10.435928 6.713336 -0.649115 O 12.635956 10.602398 6.734173 -0.622125 O 9.205282 3.771100 5.944258 -0.569305 O 7.145080 3.201331 5.428066 -0.702700 O 3.503759 3.365078 3.940107 -0.660317 O 11.269327 2.848415 3.852023 -0.640199 O 8.344985 2.896904 2.758075 -0.649116 O 6.114911 2.730434 2.737238 -0.622125 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 5.182441 1.862538 4.833261 1.933773 235.819748 0.56809938E+04 0.23047150E+06 27.130022 22.039789 1.319068 2.012031 0.999843 103.443152 284.610899 0.470860 0.320643 -1.251717 -0.035137 0.013890 -0.006991 0.038424 0.017766 0.006701 0.062393 -0.088773 0.398712 -0.114394 -0.041071 0.155466 32.574059 36.875001 0.633090 0.112395 37.418584 -6.961310 23.428592 0.000163 2 La 13.568426 11.470294 4.638150 1.933777 235.818657 0.56809611E+04 0.23046982E+06 27.129933 22.039719 1.319073 2.012033 0.999843 103.442950 284.610036 0.470861 0.320643 -1.251717 0.035134 -0.013890 0.006995 0.038422 0.017764 0.006702 0.062394 -0.088767 0.398706 -0.114390 -0.041075 0.155464 32.573950 36.874876 0.633093 0.112394 37.418455 -6.961287 23.428518 0.000160 3 H 9.327819 7.120300 3.129354 0.120852 1.183448 0.91118928E+01 0.92024697E+02 1.825211 1.749606 -1.015315 2.400054 0.997607 3.499088 9.800307 0.481401 1.259805 -0.714708 -0.040077 0.009333 -0.011214 0.042650 0.001236 0.008874 -0.001731 0.018361 -0.042461 -0.016824 -0.001860 0.018684 1.845476 2.314915 -0.196928 0.177609 1.677562 0.008616 1.543952 0.000001 4 H 9.878545 4.852343 3.229751 0.109561 1.080388 0.77733914E+01 0.76915731E+02 1.817394 1.684612 -1.459874 2.176252 0.992213 4.001806 11.814017 0.452149 1.369053 -0.686659 -0.028814 -0.022712 -0.006493 0.037259 -0.000370 0.002901 0.003086 0.013920 -0.033884 -0.012505 -0.000449 0.012954 1.895793 2.104572 0.536578 0.190882 2.050707 0.153684 1.532100 -0.000002 5 H 3.823874 5.855905 3.939160 0.108273 1.183306 0.85415258E+01 0.85549216E+02 1.860721 1.714898 -1.250218 2.278542 0.994231 3.761741 10.764209 0.473645 1.291138 -0.704788 0.038339 -0.007992 0.003110 0.039286 0.001303 0.002756 0.001016 0.014244 -0.029930 -0.010404 -0.002182 0.012586 1.939982 2.673475 -0.257749 0.217296 1.668085 0.016501 1.478387 0.000002 6 H 13.155771 8.121678 3.897486 0.100429 1.331675 0.10008798E+02 0.10347883E+03 1.955084 1.814703 -1.261496 2.262280 0.994902 3.785949 10.727106 0.480149 1.233845 -0.718471 0.026713 0.021050 0.002809 0.034126 0.003358 -0.001411 -0.002276 0.009123 -0.036623 -0.012607 0.000663 0.011944 2.018482 2.270316 0.490733 0.181478 2.247452 0.144082 1.537679 0.000001 7 H 13.644821 9.062533 8.424820 0.119955 1.150187 0.84280744E+01 0.83003751E+02 1.749911 1.649413 -0.996334 2.408010 0.998042 3.375005 9.163731 0.513777 1.210491 -0.725973 0.036706 0.011073 -0.016212 0.041627 0.001374 -0.002507 -0.006776 0.027960 -0.017733 -0.015713 -0.001660 0.017373 1.786706 2.082559 0.185489 -0.402664 1.463234 -0.207574 1.814325 -0.000000 8 H 9.602292 9.099473 8.657817 0.115369 1.211867 0.90128120E+01 0.90170856E+02 1.805017 1.700245 -1.027671 2.388331 0.997617 3.437887 9.376687 0.508987 1.202801 -0.727879 -0.037287 0.010054 -0.012307 0.040532 -0.002849 -0.001254 -0.007620 0.028413 -0.021430 -0.016968 -0.001104 0.018072 1.842477 2.199453 -0.197920 0.380763 1.501535 -0.165565 1.826442 -0.000001 9 H 9.423048 6.212532 6.342057 0.120852 1.183446 0.91118688E+01 0.92024392E+02 1.825209 1.749604 -1.015313 2.400054 0.997607 3.499083 9.800289 0.481401 1.259805 -0.714708 0.040077 -0.009333 0.011214 0.042650 0.001236 0.008874 -0.001731 0.018361 -0.042461 -0.016824 -0.001860 0.018684 1.845474 2.314912 -0.196927 0.177608 1.677560 0.008616 1.543950 0.000001 10 H 8.872322 8.480489 6.241660 0.109560 1.080387 0.77733801E+01 0.76915583E+02 1.817392 1.684610 -1.459871 2.176254 0.992213 4.001802 11.813998 0.452149 1.369053 -0.686659 0.028814 0.022712 0.006493 0.037259 -0.000370 0.002901 0.003086 0.013920 -0.033883 -0.012505 -0.000449 0.012954 1.895791 2.104570 0.536577 0.190881 2.050704 0.153684 1.532099 -0.000002 11 H 5.016993 7.476927 5.532251 0.108273 1.183307 0.85415373E+01 0.85549355E+02 1.860722 1.714899 -1.250220 2.278541 0.994231 3.761744 10.764217 0.473645 1.291137 -0.704788 -0.038339 0.007992 -0.003110 0.039286 0.001303 0.002756 0.001016 0.014244 -0.029930 -0.010403 -0.002182 0.012586 1.939983 2.673476 -0.257749 0.217296 1.668086 0.016501 1.478388 0.000002 12 H 5.595096 5.211154 5.573925 0.100429 1.331675 0.10008801E+02 0.10347887E+03 1.955084 1.814704 -1.261497 2.262279 0.994902 3.785950 10.727110 0.480149 1.233845 -0.718471 -0.026713 -0.021050 -0.002809 0.034126 0.003358 -0.001411 -0.002276 0.009122 -0.036623 -0.012607 0.000663 0.011944 2.018482 2.270316 0.490733 0.181478 2.247453 0.144082 1.537679 0.000001 13 H 5.106046 4.270299 1.046591 0.119953 1.150193 0.84281224E+01 0.83004330E+02 1.749917 1.649417 -0.996337 2.408008 0.998042 3.375012 9.163752 0.513777 1.210490 -0.725973 -0.036706 -0.011072 0.016212 0.041627 0.001374 -0.002507 -0.006776 0.027960 -0.017732 -0.015713 -0.001660 0.017373 1.786712 2.082567 0.185491 -0.402667 1.463237 -0.207575 1.814330 -0.000000 14 H 9.148575 4.233359 0.813594 0.115368 1.211873 0.90128643E+01 0.90171503E+02 1.805023 1.700249 -1.027675 2.388328 0.997617 3.437894 9.376710 0.508986 1.202801 -0.727879 0.037287 -0.010054 0.012307 0.040532 -0.002850 -0.001254 -0.007620 0.028413 -0.021430 -0.016968 -0.001104 0.018072 1.842483 2.199462 -0.197922 0.380766 1.501539 -0.165566 1.826447 -0.000001 15 C 10.746282 9.268424 3.704269 0.620345 22.888351 0.24950956E+03 0.51703830E+04 7.483248 5.639273 -0.136779 2.015507 0.999315 22.251593 62.580737 0.618415 0.477959 -1.015283 -0.004120 0.068296 -0.004382 0.068560 0.029480 -0.015679 -0.045938 0.038268 0.329487 -0.095786 -0.027981 0.123767 8.784845 8.401686 -0.316041 0.646534 13.347309 1.333820 4.605540 -0.000012 16 C 11.171049 7.821285 3.575458 -0.020797 35.324536 0.42231037E+03 0.97757944E+04 9.295081 6.799222 0.116808 2.048596 0.999336 26.816770 74.466763 0.644567 0.410505 -1.076853 0.011501 -0.046704 0.001613 0.048126 0.001592 0.000265 -0.007389 -0.001897 0.050587 -0.011072 -0.007858 0.018931 11.152634 11.228596 -0.854902 0.772416 17.168707 1.633912 5.060599 0.000003 17 C 10.218207 6.859338 3.330148 -0.092248 31.313406 0.42081366E+03 0.98443819E+04 8.691628 6.895620 0.008844 1.982804 0.999625 29.047983 84.173465 0.617902 0.423729 -1.056210 0.022591 -0.010957 0.005395 0.025681 -0.005462 0.006106 -0.006385 0.042190 0.046892 -0.030295 0.008237 0.022058 9.725743 9.750354 0.595513 1.003679 14.329544 1.050225 5.097330 -0.000001 18 C 10.548524 5.510173 3.374664 -0.093818 34.120090 0.45580636E+03 0.10901526E+05 9.330370 7.271032 -0.194577 1.916516 0.998870 29.725152 87.708913 0.588784 0.434954 -1.047070 0.013700 0.023069 0.009037 0.028312 0.013479 -0.003207 0.008413 0.019102 0.064359 -0.028838 0.005736 0.023102 10.575673 12.250390 -0.845940 1.310084 14.126774 0.447516 5.349855 -0.000000 19 C 11.856845 5.123647 3.631339 -0.031047 35.973267 0.43302712E+03 0.10077354E+05 9.350601 6.857185 0.080261 2.031875 0.999342 27.022458 75.006336 0.646349 0.407200 -1.080050 -0.009824 0.049827 -0.005389 0.051071 0.000632 -0.013050 0.011077 0.012929 0.034089 -0.018472 -0.004034 0.022506 11.086435 12.424951 -1.186623 1.212858 15.942715 -0.386613 4.891638 0.000002 20 C 12.828337 6.108870 3.802772 -0.100826 34.207900 0.43938687E+03 0.10379238E+05 9.197008 7.035228 0.032788 1.983393 0.999650 29.421810 85.369889 0.613829 0.422416 -1.058173 -0.025800 0.011049 -0.008352 0.029283 -0.008470 -0.001900 -0.000803 0.049870 0.034887 -0.032176 0.011326 0.020850 10.405866 11.938234 -0.208976 0.935074 14.395266 0.661583 4.884097 -0.000001 21 C 12.487929 7.457076 3.777199 -0.116246 33.324910 0.43428317E+03 0.10237452E+05 9.013989 6.977277 0.036221 1.977376 0.999668 29.758776 86.498003 0.618098 0.420368 -1.058559 -0.015470 -0.022117 -0.002480 0.027104 0.021503 -0.007272 0.005981 0.018494 0.025020 -0.029712 0.009698 0.020014 10.107193 11.704909 -1.510397 0.875509 13.784622 0.649494 4.832048 0.000001 22 C 6.558380 9.661431 5.645908 0.666956 24.163376 0.23377547E+03 0.47629208E+04 7.705055 5.456858 -0.261398 1.982784 0.998798 21.565950 60.009982 0.629381 0.477659 -1.016118 -0.022280 0.077883 0.002860 0.081058 0.002309 -0.018816 0.035181 0.025002 0.346870 -0.077784 -0.046209 0.123993 9.218265 11.922003 -0.720076 0.201404 11.549503 -0.844054 4.183290 -0.000011 23 C 11.546443 10.169029 7.175541 0.638177 23.161910 0.24431034E+03 0.50360844E+04 7.539263 5.576690 -0.125950 2.019116 0.999172 22.059952 61.879723 0.622461 0.477356 -1.015598 -0.006972 0.050341 -0.050142 0.071394 -0.001410 -0.003349 0.098992 -0.076053 -0.033170 -0.086500 -0.032503 0.119003 8.974178 8.970399 0.483267 0.267256 7.323245 -4.355546 10.628892 -0.000014 24 C 11.607313 9.236520 8.355679 -0.029510 36.825430 0.43770874E+03 0.10207954E+05 9.538083 6.901577 0.081292 2.030002 0.999291 27.075080 75.093477 0.643591 0.408078 -1.080079 0.002953 -0.029008 0.042617 0.051637 0.006865 0.005809 0.006107 0.004381 -0.010604 -0.008305 -0.004825 0.013130 11.689855 10.320057 -0.142312 0.303729 9.244626 -6.861676 15.504882 0.000001 25 C 12.839978 8.795980 8.852928 -0.099652 32.954062 0.41945598E+03 0.97715358E+04 8.908554 6.825771 0.077012 1.997664 0.999645 28.948712 82.788757 0.631221 0.416532 -1.064342 -0.017678 -0.003901 0.015523 0.023848 0.013343 -0.013736 0.007780 0.025699 -0.041515 -0.026307 -0.001577 0.027883 10.216599 9.720765 -0.658203 0.718571 7.579378 -5.045226 13.349655 -0.000002 26 C 10.445382 8.816997 8.991210 -0.105791 32.824472 0.41782679E+03 0.97378722E+04 8.911544 6.831400 0.068569 1.994640 0.999703 29.127187 83.703093 0.627457 0.418846 -1.061368 0.020275 -0.012538 0.007581 0.025015 -0.006585 0.012920 0.012444 0.028470 -0.049276 -0.028769 0.002163 0.026606 10.225483 9.591024 0.314941 -0.162136 7.561982 -5.021223 13.523443 -0.000003 27 C 8.004585 4.064408 5.767142 0.620345 22.888344 0.24950949E+03 0.51703811E+04 7.483247 5.639273 -0.136779 2.015507 0.999315 22.251588 62.580721 0.618415 0.477959 -1.015283 0.004120 -0.068296 0.004382 0.068560 0.029480 -0.015680 -0.045938 0.038268 0.329487 -0.095786 -0.027981 0.123767 8.784843 8.401686 -0.316041 0.646534 13.347305 1.333820 4.605539 -0.000013 28 C 7.579818 5.511547 5.895953 -0.020797 35.324522 0.42231020E+03 0.97757896E+04 9.295080 6.799222 0.116808 2.048596 0.999336 26.816763 74.466742 0.644566 0.410505 -1.076853 -0.011501 0.046704 -0.001613 0.048126 0.001592 0.000265 -0.007389 -0.001897 0.050588 -0.011072 -0.007859 0.018931 11.152631 11.228594 -0.854902 0.772416 17.168701 1.633911 5.060598 0.000004 29 C 8.532660 6.473494 6.141263 -0.092249 31.313387 0.42081344E+03 0.98443749E+04 8.691623 6.895617 0.008847 1.982805 0.999625 29.047970 84.173404 0.617902 0.423729 -1.056210 -0.022592 0.010957 -0.005395 0.025681 -0.005462 0.006107 -0.006385 0.042190 0.046892 -0.030295 0.008237 0.022058 9.725737 9.750349 0.595514 1.003678 14.329534 1.050224 5.097328 -0.000001 30 C 8.202343 7.822659 6.096747 -0.093818 34.120045 0.45580569E+03 0.10901505E+05 9.330361 7.271026 -0.194573 1.916517 0.998870 29.725124 87.708795 0.588785 0.434954 -1.047070 -0.013700 -0.023069 -0.009037 0.028311 0.013479 -0.003207 0.008413 0.019102 0.064362 -0.028839 0.005736 0.023103 10.575662 12.250378 -0.845938 1.310083 14.126757 0.447515 5.349851 0.000000 31 C 6.894022 8.209185 5.840072 -0.031047 35.973250 0.43302696E+03 0.10077348E+05 9.350596 6.857182 0.080264 2.031876 0.999342 27.022453 75.006301 0.646349 0.407200 -1.080050 0.009823 -0.049827 0.005389 0.051071 0.000632 -0.013050 0.011077 0.012929 0.034089 -0.018472 -0.004034 0.022506 11.086428 12.424943 -1.186620 1.212857 15.942705 -0.386612 4.891635 0.000002 32 C 5.922530 7.223962 5.668639 -0.100826 34.207935 0.43938740E+03 0.10379254E+05 9.197015 7.035233 0.032785 1.983392 0.999650 29.421831 85.369972 0.613828 0.422416 -1.058173 0.025800 -0.011049 0.008352 0.029283 -0.008470 -0.001900 -0.000802 0.049869 0.034886 -0.032176 0.011326 0.020850 10.405873 11.938241 -0.208976 0.935074 14.395278 0.661583 4.884100 -0.000001 33 C 6.262938 5.875756 5.694212 -0.116246 33.324911 0.43428317E+03 0.10237452E+05 9.013989 6.977276 0.036220 1.977376 0.999668 29.758777 86.498008 0.618098 0.420368 -1.058559 0.015470 0.022117 0.002480 0.027104 0.021503 -0.007272 0.005981 0.018494 0.025020 -0.029712 0.009698 0.020014 10.107193 11.704909 -1.510397 0.875509 13.784623 0.649494 4.832048 0.000000 34 C 12.192487 3.671401 3.825503 0.666955 24.163384 0.23377553E+03 0.47629225E+04 7.705057 5.456860 -0.261399 1.982784 0.998798 21.565955 60.010007 0.629381 0.477659 -1.016118 0.022280 -0.077883 -0.002860 0.081058 0.002309 -0.018816 0.035181 0.025002 0.346870 -0.077784 -0.046208 0.123993 9.218269 11.922008 -0.720079 0.201405 11.549507 -0.844054 4.183292 -0.000011 35 C 7.204424 3.163803 2.295870 0.638177 23.161917 0.24431046E+03 0.50360875E+04 7.539262 5.576691 -0.125949 2.019116 0.999172 22.059962 61.879753 0.622462 0.477356 -1.015598 0.006972 -0.050342 0.050142 0.071394 -0.001410 -0.003349 0.098991 -0.076053 -0.033170 -0.086500 -0.032503 0.119003 8.974177 8.970399 0.483268 0.267255 7.323244 -4.355544 10.628889 -0.000013 36 C 7.143554 4.096312 1.115732 -0.029512 36.825545 0.43771035E+03 0.10208001E+05 9.538105 6.901592 0.081289 2.030001 0.999291 27.075124 75.093636 0.643590 0.408078 -1.080079 -0.002953 0.029007 -0.042617 0.051636 0.006865 0.005809 0.006107 0.004381 -0.010604 -0.008305 -0.004826 0.013130 11.689884 10.320077 -0.142312 0.303729 9.244648 -6.861697 15.504926 0.000001 37 C 5.910889 4.536852 0.618483 -0.099643 32.953798 0.41945181E+03 0.97714125E+04 8.908499 6.825730 0.077024 1.997669 0.999645 28.948575 82.788201 0.631224 0.416531 -1.064343 0.017678 0.003901 -0.015524 0.023848 0.013343 -0.013736 0.007780 0.025699 -0.041514 -0.026306 -0.001576 0.027883 10.216534 9.720711 -0.658192 0.718555 7.579330 -5.045188 13.349560 -0.000003 38 C 8.305485 4.515835 0.480201 -0.105782 32.824230 0.41782294E+03 0.97377582E+04 8.911492 6.831361 0.068580 1.994645 0.999703 29.127062 83.702578 0.627460 0.418845 -1.061369 -0.020276 0.012537 -0.007582 0.025015 -0.006585 0.012920 0.012444 0.028469 -0.049276 -0.028769 0.002163 0.026606 10.225422 9.590976 0.314934 -0.162127 7.561937 -5.021188 13.523352 -0.000003 39 O 9.545585 9.561732 3.527153 -0.569305 28.313842 0.45247626E+03 0.10423292E+05 7.277303 6.535824 0.517929 2.224086 0.996619 27.125229 69.905046 0.751036 0.354027 -1.142429 0.009545 -0.040582 -0.041096 0.058540 -0.026578 -0.010823 -0.032253 0.115559 0.115343 -0.091624 0.041980 0.049645 7.679200 10.127402 -1.652633 0.322635 7.698759 0.029926 5.211438 -0.000011 40 O 11.605787 10.131501 4.043345 -0.702700 47.503683 0.72909658E+03 0.18942577E+05 10.465092 8.421216 0.023134 2.008160 0.997213 30.796143 84.569901 0.646333 0.364750 -1.132770 -0.046282 -0.063137 -0.034027 0.085359 0.045925 -0.000495 -0.015661 -0.009855 0.235891 -0.086128 0.004954 0.081174 12.233245 11.304575 5.321082 1.565115 17.581697 2.084309 7.813463 -0.000013 41 O 15.247108 9.967754 5.531304 -0.660318 44.987300 0.58920663E+03 0.14435171E+05 9.921297 7.416044 0.521100 2.194464 0.998207 28.672281 75.108526 0.714239 0.350032 -1.150757 0.064424 -0.025792 0.063469 0.094042 -0.021073 -0.009559 0.021170 0.090913 0.138048 -0.075996 0.020491 0.055505 11.996066 19.976865 -5.071262 0.781846 9.923314 -0.890204 6.088019 -0.000010 42 O 7.481540 10.484417 5.619388 -0.640199 39.870269 0.54844278E+03 0.13260783E+05 9.234838 7.232623 0.244402 2.107583 0.996525 28.682987 75.813580 0.708234 0.357677 -1.139122 -0.065136 -0.047491 0.026446 0.084838 0.040778 -0.011020 0.020041 0.047318 0.228023 -0.088330 0.009137 0.079192 10.687189 14.128897 5.075714 -0.797855 12.234650 -1.188473 5.698021 -0.000010 43 O 10.405882 10.435928 6.713336 -0.649115 38.076763 0.58535136E+03 0.14385527E+05 8.993561 7.508997 0.247055 2.109446 0.995793 28.969326 77.196313 0.689951 0.361226 -1.136315 0.041880 -0.039780 0.043581 0.072359 -0.014669 0.029979 0.061660 -0.000802 -0.067817 -0.081140 0.021557 0.059583 10.083048 12.124377 -1.381293 3.989772 7.839602 -2.532744 10.285166 -0.000016 44 O 12.635956 10.602398 6.734173 -0.622125 38.258130 0.57156175E+03 0.13965692E+05 9.040742 7.426937 0.172886 2.090267 0.996450 28.628600 76.113167 0.692659 0.361899 -1.135580 -0.031753 -0.014513 0.059038 0.068589 0.021585 -0.035010 0.060937 -0.007254 -0.081753 -0.087220 0.027195 0.060025 10.287234 11.722122 2.953575 -3.745273 8.829064 -3.490848 10.310516 -0.000015 45 O 9.205282 3.771100 5.944258 -0.569305 28.313836 0.45247613E+03 0.10423288E+05 7.277301 6.535822 0.517929 2.224086 0.996619 27.125234 69.905048 0.751036 0.354027 -1.142429 -0.009545 0.040583 0.041097 0.058541 -0.026578 -0.010823 -0.032253 0.115559 0.115343 -0.091624 0.041980 0.049644 7.679197 10.127399 -1.652632 0.322635 7.698754 0.029926 5.211436 -0.000010 46 O 7.145080 3.201331 5.428066 -0.702700 47.503680 0.72909653E+03 0.18942575E+05 10.465091 8.421215 0.023134 2.008160 0.997213 30.796142 84.569894 0.646333 0.364750 -1.132770 0.046281 0.063137 0.034028 0.085359 0.045924 -0.000496 -0.015661 -0.009854 0.235892 -0.086128 0.004954 0.081174 12.233243 11.304574 5.321082 1.565115 17.581693 2.084308 7.813462 -0.000013 47 O 3.503759 3.365078 3.940107 -0.660317 44.987318 0.58920679E+03 0.14435176E+05 9.921301 7.416046 0.521100 2.194464 0.998207 28.672281 75.108533 0.714239 0.350032 -1.150757 -0.064424 0.025793 -0.063469 0.094042 -0.021073 -0.009560 0.021170 0.090913 0.138048 -0.075996 0.020491 0.055505 11.996071 19.976875 -5.071266 0.781847 9.923318 -0.890204 6.088021 -0.000009 48 O 11.269327 2.848415 3.852023 -0.640199 39.870288 0.54844307E+03 0.13260793E+05 9.234842 7.232626 0.244403 2.107583 0.996525 28.682991 75.813604 0.708233 0.357678 -1.139122 0.065136 0.047491 -0.026446 0.084838 0.040777 -0.011020 0.020041 0.047318 0.228026 -0.088330 0.009137 0.079193 10.687195 14.128905 5.075717 -0.797856 12.234657 -1.188474 5.698023 -0.000011 49 O 8.344985 2.896904 2.758075 -0.649116 38.076792 0.58535193E+03 0.14385545E+05 8.993566 7.509001 0.247056 2.109446 0.995793 28.969340 77.196367 0.689951 0.361226 -1.136315 -0.041880 0.039780 -0.043581 0.072359 -0.014669 0.029978 0.061660 -0.000802 -0.067817 -0.081140 0.021557 0.059583 10.083054 12.124385 -1.381293 3.989775 7.839606 -2.532745 10.285171 -0.000018 50 O 6.114911 2.730434 2.737238 -0.622125 38.258140 0.57156191E+03 0.13965697E+05 9.040744 7.426939 0.172885 2.090267 0.996450 28.628601 76.113181 0.692658 0.361899 -1.135580 0.031753 0.014513 -0.059038 0.068588 0.021585 -0.035011 0.060937 -0.007254 -0.081753 -0.087221 0.027195 0.060026 10.287237 11.722127 2.953577 -3.745275 8.829066 -3.490849 10.310518 -0.000015 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 0.000101 The total net atomic charge of the unit cell is 0.000000 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= 57011 The rms potential error without charges in kcal/mol is= 5.71089 The rms potential error with partial charges in kcal/mol is= 1.05310 The RRMSE value at monopole order= 0.18440 The rms potential error with partial charges and cloud penetration in kcal/mol is= 1.05217 The RRMSE value at monopole order with cloud penetration is= 0.18424 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.56312 The RRMSE value at dipole order= 0.09860 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.56071 The RRMSE value at dipole order with cloud penetration= 0.09818 ****************************************************** 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.