52 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 9.631500 0.000000 0.000000 }, { 0.000000 11.613000 0.000000 }, { -1.938533 0.000000 12.062221 }] Dy 7.238719 5.654254 2.021628 1.945516 Dy 6.239265 11.460754 4.009482 1.945511 Dy 0.454248 5.958746 10.040593 1.945518 Dy 1.453702 0.152363 8.052739 1.945484 C 6.197298 2.984541 3.413609 0.540110 C 7.332049 2.472408 2.495674 0.524913 C 4.860261 6.577603 -0.013268 0.541012 C 0.514123 5.805339 0.576574 0.548296 C 7.280686 8.791041 2.617502 0.540110 C 6.145935 8.278908 3.535437 0.524915 C 8.617723 0.771103 6.044379 0.541022 C 3.332361 -0.001161 5.454536 0.548303 C 1.495669 8.628459 8.648612 0.540096 C 0.360918 9.140592 9.566547 0.524914 C 4.771239 5.035397 0.013268 0.541011 C 7.178844 5.807661 11.485647 0.548297 C 0.412281 2.821959 9.444719 0.540109 C 1.547032 3.334092 8.526784 0.524908 C -0.924756 10.841897 6.017842 0.541007 C 4.360606 0.001161 6.607685 0.548296 O 6.079096 4.217842 3.531818 -0.511569 O 5.480539 2.111243 3.966058 -0.518386 O 7.993200 3.342221 1.881706 -0.502954 O 7.506034 1.233301 2.455868 -0.507088 O 5.680839 7.101349 0.771982 -0.511390 O 2.171472 7.176834 11.251640 -0.524203 O 0.037928 5.686886 1.729722 -0.505922 O 1.711630 5.941211 0.268988 -0.518338 O 7.398888 10.024342 2.499292 -0.511569 O 7.997444 7.917743 2.065052 -0.518385 O 5.484784 9.148721 4.149404 -0.502954 O 5.971949 7.039801 3.575242 -0.507087 O 7.797145 1.294849 5.259128 -0.511381 O -0.263522 1.370334 6.841692 -0.524220 O 3.808556 11.493386 4.301388 -0.505919 O 2.134853 0.134711 5.762123 -0.518353 O 1.613871 7.395158 8.530403 -0.511568 O 2.212428 9.501757 8.096163 -0.518323 O -0.300233 8.270779 10.180515 -0.502950 O 0.186933 10.379699 9.606353 -0.507058 O 2.012128 4.511650 11.290239 -0.511389 O 5.521495 4.436166 0.810581 -0.524203 O 7.655039 5.926114 10.332499 -0.505923 O 5.981337 5.671789 11.793233 -0.518337 O 0.294079 1.588658 9.562929 -0.511595 O -0.304477 3.695257 9.997169 -0.518390 O 2.208183 2.464279 7.912817 -0.502967 O 1.721018 4.573199 8.486979 -0.507091 O -0.104178 10.318150 6.803093 -0.511364 O 7.956489 10.242666 5.220529 -0.524207 O 3.884411 0.119614 7.760833 -0.505920 O 5.558114 11.478289 6.300098 -0.518341 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 Dy 7.238719 5.654254 2.021628 1.945516 119.837615 0.27200233E+04 0.89878176E+05 16.032294 14.130913 2.555199 2.521536 0.999872 74.687448 173.124648 0.673326 0.275295 -1.328037 0.014740 -0.001481 0.031879 0.035153 -0.001514 0.099615 -0.002843 0.144041 0.314749 -0.124515 -0.046131 0.170646 18.196401 16.824847 0.133253 -1.199706 22.583054 -0.386713 15.181302 0.018516 2 Dy 6.239265 11.460754 4.009482 1.945511 119.838122 0.27200384E+04 0.89878812E+05 16.032355 14.130967 2.555195 2.521535 0.999872 74.687466 173.124905 0.673324 0.275296 -1.328036 -0.014740 -0.001481 -0.031880 0.035154 0.001516 0.099620 0.002845 0.144048 0.314751 -0.124518 -0.046134 0.170652 18.196471 16.824878 -0.133261 -1.199758 22.583167 0.386725 15.181367 0.018514 3 Dy 0.454248 5.958746 10.040593 1.945518 119.837327 0.27200146E+04 0.89877808E+05 16.032260 14.130883 2.555200 2.521537 0.999872 74.687394 173.124390 0.673327 0.275295 -1.328037 -0.014740 0.001482 -0.031880 0.035153 -0.001513 0.099614 -0.002846 0.144041 0.314749 -0.124515 -0.046131 0.170645 18.196366 16.824808 0.133227 -1.199707 22.583025 -0.386660 15.181264 0.018517 4 Dy 1.453702 0.152363 8.052739 1.945484 119.846448 0.27202697E+04 0.89888484E+05 16.033213 14.131674 2.555166 2.521513 0.999871 74.688914 173.130965 0.673298 0.275300 -1.328029 0.014715 0.001568 0.031876 0.035144 0.001477 0.099614 0.002873 0.144217 0.314872 -0.124624 -0.046071 0.170695 18.197501 16.825782 -0.133661 -1.199866 22.584562 0.387695 15.182159 0.018515 5 C 6.197298 2.984541 3.413609 0.540110 24.952149 0.27221144E+03 0.57236941E+04 7.709767 5.803689 -0.050744 2.038621 0.999175 22.549934 62.402188 0.627773 0.464016 -1.030200 -0.104023 0.045309 0.082413 0.140233 -0.021998 0.095470 0.008720 0.137692 0.221396 -0.113388 -0.037414 0.150802 8.971636 6.877568 0.611768 -2.147004 13.077586 -2.518858 6.959754 0.045974 6 C 7.332049 2.472408 2.495674 0.524913 25.164228 0.27503523E+03 0.57925708E+04 7.725371 5.818271 0.004135 2.054121 0.999284 22.639439 62.509433 0.630075 0.461563 -1.032535 0.104780 -0.045975 -0.083677 0.141754 -0.011766 0.098988 0.023373 0.144094 0.210398 -0.115896 -0.038433 0.154329 8.984239 6.754375 0.388610 -2.181233 13.005891 -2.763340 7.192452 0.043031 7 C 4.860261 6.577603 -0.013268 0.541012 24.286626 0.25701854E+03 0.53198742E+04 7.521021 5.603638 0.155744 2.113881 0.999547 22.042652 60.248969 0.645895 0.458149 -1.034906 0.006536 0.131352 -0.005130 0.131615 -0.005323 -0.131719 0.007724 0.073701 0.085159 -0.106275 -0.051407 0.157681 8.787031 9.581314 0.082002 4.727181 8.368885 -0.166994 8.410895 0.045593 8 C 0.514123 5.805339 0.576574 0.548296 23.887641 0.25658876E+03 0.53069301E+04 7.474924 5.625376 0.271502 2.159126 0.999723 21.827325 59.570664 0.640330 0.462484 -1.032827 0.089845 0.000153 0.101085 0.135242 -0.018464 0.027900 0.016512 -0.237730 -0.218344 -0.108272 -0.049312 0.157584 8.727429 12.678414 0.615209 -2.653579 4.271662 -0.395229 9.232211 0.047602 9 C 7.280686 8.791041 2.617502 0.540110 24.952202 0.27221185E+03 0.57237067E+04 7.709786 5.803699 -0.050755 2.038618 0.999175 22.549964 62.402354 0.627772 0.464017 -1.030199 0.104022 0.045308 -0.082413 0.140233 0.021998 0.095469 -0.008720 0.137692 0.221395 -0.113388 -0.037413 0.150800 8.971666 6.877582 -0.611767 -2.147007 13.077646 2.518869 6.959769 0.045973 10 C 6.145935 8.278908 3.535437 0.524915 25.164218 0.27503502E+03 0.57925651E+04 7.725370 5.818270 0.004132 2.054120 0.999284 22.639419 62.509366 0.630075 0.461563 -1.032535 -0.104780 -0.045974 0.083675 0.141754 0.011766 0.098988 -0.023373 0.144094 0.210397 -0.115896 -0.038432 0.154328 8.984242 6.754372 -0.388606 -2.181231 13.005903 2.763339 7.192450 0.043034 11 C 8.617723 0.771103 6.044379 0.541022 24.286258 0.25701362E+03 0.53197446E+04 7.520963 5.603599 0.155789 2.113902 0.999547 22.042304 60.247773 0.645895 0.458152 -1.034905 -0.006532 0.131340 0.005135 0.131603 0.005322 -0.131718 -0.007723 0.073685 0.085140 -0.106279 -0.051395 0.157674 8.786967 9.581268 -0.081946 4.727168 8.368782 0.167033 8.410852 0.045590 12 C 3.332361 -0.001161 5.454536 0.548303 23.887574 0.25658788E+03 0.53069083E+04 7.474919 5.625373 0.271451 2.159111 0.999723 21.827277 59.570555 0.640329 0.462485 -1.032827 -0.089848 0.000150 -0.101084 0.135243 0.018466 0.027902 -0.016514 -0.237729 -0.218343 -0.108274 -0.049311 0.157585 8.727423 12.678377 -0.615250 -2.653584 4.271667 0.395263 9.232224 0.047611 13 C 1.495669 8.628459 8.648612 0.540096 24.952353 0.27221491E+03 0.57237827E+04 7.709796 5.803718 -0.050712 2.038629 0.999175 22.550040 62.402471 0.627773 0.464015 -1.030201 0.104007 -0.045310 -0.082404 0.140218 -0.022003 0.095464 0.008718 0.137677 0.221382 -0.113381 -0.037410 0.150792 8.971662 6.877623 0.611775 -2.147027 13.077584 -2.518837 6.959780 0.045980 14 C 0.360918 9.140592 9.566547 0.524914 25.164232 0.27503556E+03 0.57925787E+04 7.725376 5.818279 0.004207 2.054145 0.999284 22.639403 62.509318 0.630074 0.461564 -1.032534 -0.104772 0.045967 0.083669 0.141742 -0.011766 0.098980 0.023370 0.144090 0.210397 -0.115892 -0.038427 0.154319 8.984241 6.754379 0.388563 -2.181213 13.005922 -2.763291 7.192421 0.043038 15 C 4.771239 5.035397 0.013268 0.541011 24.286656 0.25701889E+03 0.53198831E+04 7.521026 5.603641 0.155744 2.113881 0.999547 22.042662 60.248996 0.645895 0.458149 -1.034906 -0.006536 -0.131352 0.005130 0.131614 -0.005323 -0.131719 0.007724 0.073702 0.085159 -0.106275 -0.051407 0.157682 8.787039 9.581319 0.082005 4.727187 8.368892 -0.166992 8.410907 0.045592 16 C 7.178844 5.807661 11.485647 0.548297 23.887638 0.25658870E+03 0.53069286E+04 7.474924 5.625376 0.271501 2.159126 0.999723 21.827324 59.570669 0.640329 0.462484 -1.032827 -0.089844 -0.000153 -0.101085 0.135242 -0.018464 0.027900 0.016512 -0.237730 -0.218344 -0.108272 -0.049312 0.157584 8.727430 12.678416 0.615208 -2.653581 4.271662 -0.395230 9.232211 0.047602 17 C 0.412281 2.821959 9.444719 0.540109 24.952321 0.27221311E+03 0.57237381E+04 7.709792 5.803698 -0.050701 2.038633 0.999175 22.550063 62.402601 0.627774 0.464015 -1.030201 -0.104031 -0.045317 0.082422 0.140248 0.021997 0.095478 -0.008722 0.137687 0.221392 -0.113386 -0.037422 0.150808 8.971681 6.877589 -0.611826 -2.147031 13.077653 2.518929 6.959801 0.045963 18 C 1.547032 3.334092 8.526784 0.524908 25.164380 0.27503622E+03 0.57925949E+04 7.725377 5.818263 0.004201 2.054141 0.999284 22.639548 62.509682 0.630079 0.461560 -1.032537 0.104790 0.045979 -0.083682 0.141766 0.011760 0.098996 -0.023371 0.144093 0.210402 -0.115893 -0.038443 0.154337 8.984264 6.754344 -0.388614 -2.181215 13.006001 2.763380 7.192447 0.043026 19 C -0.924756 10.841897 6.017842 0.541007 24.286394 0.25701706E+03 0.53198335E+04 7.520982 5.603629 0.155710 2.113873 0.999547 22.042484 60.248365 0.645895 0.458150 -1.034905 0.006533 -0.131338 -0.005134 0.131600 0.005323 -0.131715 -0.007722 0.073685 0.085134 -0.106277 -0.051395 0.157671 8.786970 9.581220 -0.081967 4.727125 8.368850 0.167017 8.410840 0.045586 20 C 4.360606 0.001161 6.607685 0.548296 23.887739 0.25658993E+03 0.53069615E+04 7.474950 5.625393 0.271505 2.159127 0.999723 21.827374 59.570884 0.640328 0.462485 -1.032827 0.089844 -0.000155 0.101085 0.135241 0.018465 0.027901 -0.016512 -0.237725 -0.218346 -0.108272 -0.049311 0.157583 8.727461 12.678443 -0.615253 -2.653603 4.271682 0.395255 9.232260 0.047611 21 O 6.079096 4.217842 3.531818 -0.511569 31.871265 0.43169263E+03 0.98183204E+04 7.928908 6.385314 0.452347 2.206661 0.998266 26.500040 67.634293 0.760365 0.354178 -1.143468 -0.097152 -0.047683 0.071691 0.129814 -0.004257 0.044902 -0.000641 -0.053007 0.016259 -0.060140 0.023248 0.036892 9.145273 5.353719 -0.336978 -0.300329 15.688042 -1.598305 6.394057 0.086252 22 O 5.480539 2.111243 3.966058 -0.518386 33.699469 0.45563820E+03 0.10490552E+05 8.223930 6.555689 0.482502 2.210376 0.998765 26.702420 68.288304 0.752108 0.353710 -1.145284 -0.044786 0.114908 0.032327 0.127494 0.022144 0.035411 -0.023518 0.026843 0.020871 -0.054639 0.010745 0.043894 9.597564 8.287247 3.157460 -2.375957 12.538712 -4.396055 7.966734 0.105341 23 O 7.993200 3.342221 1.881706 -0.502954 32.315559 0.43528458E+03 0.99063912E+04 7.977933 6.392204 0.528431 2.227993 0.998880 26.440786 67.190716 0.764548 0.352013 -1.146858 0.045545 -0.114749 -0.034906 0.128297 0.022896 0.034805 -0.024807 0.028642 0.016248 -0.055812 0.012355 0.043458 9.279423 7.620441 2.796260 -2.346650 12.217535 -4.379575 8.000295 0.111799 24 O 7.506034 1.233301 2.455868 -0.507088 31.166460 0.42601426E+03 0.96502697E+04 7.783136 6.323282 0.514662 2.224381 0.998541 26.464997 67.252321 0.768243 0.351959 -1.146083 0.093996 0.045656 -0.073846 0.127957 -0.005906 0.043316 0.002512 -0.067748 0.009201 -0.063981 0.030642 0.033338 8.918678 5.319683 -0.537288 -0.297726 15.112747 -1.665081 6.323605 0.095497 25 O 5.680839 7.101349 0.771982 -0.511390 34.737195 0.47664409E+03 0.11092499E+05 8.408500 6.732719 0.503078 2.218920 0.998783 26.692296 68.507379 0.737994 0.356630 -1.143555 -0.053797 0.077738 -0.059952 0.111944 0.019576 -0.024658 0.022241 0.082112 0.077102 -0.066639 0.014982 0.051657 9.774644 11.108602 2.215313 5.416225 7.488043 2.729545 10.727288 0.103187 26 O 2.171472 7.176834 11.251640 -0.524203 34.574974 0.47352268E+03 0.11002978E+05 8.369867 6.702796 0.506546 2.219668 0.998623 26.752898 68.634897 0.740857 0.355797 -1.144098 0.066577 0.069639 0.054135 0.110511 -0.024612 -0.030952 -0.019563 0.081253 0.100055 -0.071625 0.011652 0.059972 9.695745 10.650460 -2.341287 5.174377 7.829665 -3.037292 10.607110 0.082092 27 O 0.037928 5.686886 1.729722 -0.505922 28.198052 0.40168723E+03 0.89662052E+04 7.240037 6.116725 0.519580 2.229500 0.998276 26.260999 66.239129 0.785605 0.349286 -1.148297 0.112259 0.005338 -0.003297 0.112435 -0.003998 -0.036567 0.002387 -0.091259 -0.034501 -0.064946 0.013067 0.051879 8.018135 8.665556 0.299843 -3.443407 5.250561 -0.511715 10.138287 0.113940 28 O 1.711630 5.941211 0.268988 -0.518338 34.322915 0.45588381E+03 0.10491250E+05 8.324951 6.561541 0.504242 2.222925 0.998709 26.498624 67.616904 0.751526 0.354151 -1.145622 -0.013635 0.002142 0.114698 0.115525 -0.001972 -0.023853 0.002240 -0.053335 -0.162931 -0.063255 0.009260 0.053995 9.866878 16.938409 0.755788 -3.584416 5.341077 -0.250604 7.321149 0.085586 29 O 7.398888 10.024342 2.499292 -0.511569 31.871453 0.43169518E+03 0.98183950E+04 7.928950 6.385341 0.452347 2.206662 0.998266 26.500054 67.634437 0.760362 0.354179 -1.143467 0.097153 -0.047683 -0.071692 0.129815 0.004257 0.044901 0.000641 -0.053006 0.016258 -0.060139 0.023248 0.036891 9.145332 5.353746 0.336980 -0.300334 15.688168 1.598317 6.394083 0.086242 30 O 7.997444 7.917743 2.065052 -0.518385 33.699532 0.45563862E+03 0.10490566E+05 8.223946 6.555695 0.482490 2.210372 0.998765 26.702412 68.288320 0.752107 0.353711 -1.145283 0.044785 0.114908 -0.032329 0.127494 -0.022142 0.035409 0.023517 0.026844 0.020871 -0.054637 0.010744 0.043893 9.597593 8.287262 -3.157468 -2.375955 12.538771 4.396075 7.966746 0.105338 31 O 5.484784 9.148721 4.149404 -0.502954 32.315396 0.43528184E+03 0.99063118E+04 7.977900 6.392179 0.528439 2.227995 0.998880 26.440750 67.190540 0.764550 0.352013 -1.146858 -0.045546 -0.114749 0.034906 0.128297 -0.022895 0.034804 0.024807 0.028643 0.016250 -0.055811 0.012354 0.043457 9.279387 7.620402 -2.796250 -2.346640 12.217498 4.379555 8.000260 0.111805 32 O 5.971949 7.039801 3.575242 -0.507087 31.166301 0.42601168E+03 0.96501956E+04 7.783105 6.323258 0.514655 2.224379 0.998541 26.464958 67.252143 0.768245 0.351959 -1.146083 -0.093997 0.045655 0.073845 0.127956 0.005906 0.043315 -0.002513 -0.067746 0.009204 -0.063979 0.030642 0.033337 8.918643 5.319664 0.537296 -0.297721 15.112682 1.665069 6.323584 0.095509 33 O 7.797145 1.294849 5.259128 -0.511381 34.736149 0.47662756E+03 0.11092026E+05 8.408385 6.732645 0.503052 2.218921 0.998783 26.691733 68.505828 0.737991 0.356635 -1.143551 0.053793 0.077754 0.059950 0.111952 -0.019572 -0.024658 -0.022231 0.082051 0.077047 -0.066602 0.014964 0.051637 9.774495 11.108433 -2.215254 5.416122 7.487923 -2.729480 10.727129 0.103212 34 O -0.263522 1.370334 6.841692 -0.524220 34.573630 0.47349909E+03 0.11002266E+05 8.369544 6.702537 0.506561 2.219669 0.998624 26.752719 68.633380 0.740888 0.355787 -1.144109 -0.066577 0.069646 -0.054141 0.110519 0.024618 -0.030965 0.019573 0.081262 0.100021 -0.071634 0.011651 0.059983 9.695376 10.650140 2.341203 5.174221 7.829278 3.037149 10.606712 0.082078 35 O 3.808556 11.493386 4.301388 -0.505919 28.198025 0.40168649E+03 0.89661848E+04 7.240035 6.116721 0.519590 2.229504 0.998276 26.260956 66.239010 0.785605 0.349286 -1.148297 -0.112261 0.005338 0.003297 0.112436 0.003999 -0.036567 -0.002388 -0.091253 -0.034502 -0.064944 0.013068 0.051876 8.018135 8.665544 -0.299857 -3.443409 5.250564 0.511738 10.138298 0.113956 36 O 2.134853 0.134711 5.762123 -0.518353 34.323281 0.45589015E+03 0.10491429E+05 8.324982 6.561564 0.504546 2.223016 0.998711 26.498883 67.617581 0.751529 0.354149 -1.145625 0.013634 0.002135 -0.114711 0.115538 0.001969 -0.023843 -0.002245 -0.053346 -0.162987 -0.063265 0.009255 0.054010 9.866915 16.938441 -0.755873 -3.584435 5.341103 0.250697 7.321200 0.085586 37 O 1.613871 7.395158 8.530403 -0.511568 31.871273 0.43169395E+03 0.98183610E+04 7.928922 6.385335 0.452320 2.206653 0.998266 26.500036 67.634391 0.760362 0.354179 -1.143467 0.097155 0.047678 -0.071693 0.129816 -0.004266 0.044893 -0.000635 -0.052996 0.016262 -0.060129 0.023243 0.036886 9.145283 5.353735 -0.336982 -0.300330 15.688043 -1.598283 6.394071 0.086265 38 O 2.212428 9.501757 8.096163 -0.518323 33.697408 0.45560423E+03 0.10489579E+05 8.223659 6.555492 0.482191 2.210304 0.998765 26.701310 68.284938 0.752111 0.353715 -1.145279 0.044756 -0.114878 -0.032324 0.127455 0.022119 0.035393 -0.023522 0.026803 0.020801 -0.054611 0.010750 0.043860 9.597233 8.287022 3.157440 -2.375901 12.538183 -4.395863 7.966495 0.105369 39 O -0.300233 8.270779 10.180515 -0.502950 32.315258 0.43528102E+03 0.99062915E+04 7.977894 6.392186 0.528422 2.227992 0.998880 26.440659 67.190368 0.764547 0.352014 -1.146857 -0.045550 0.114748 0.034910 0.128299 0.022890 0.034794 -0.024803 0.028657 0.016248 -0.055800 0.012349 0.043451 9.279363 7.620401 2.796222 -2.346618 12.217457 -4.379518 8.000231 0.111813 40 O 0.186933 10.379699 9.606353 -0.507058 31.165308 0.42599387E+03 0.96496902E+04 7.782958 6.323139 0.514583 2.224369 0.998541 26.464377 67.250283 0.768250 0.351960 -1.146082 -0.093980 -0.045652 0.073834 0.127937 -0.005899 0.043291 0.002506 -0.067742 0.009190 -0.063955 0.030622 0.033333 8.918474 5.319555 -0.537316 -0.297664 15.112474 -1.664994 6.323393 0.095516 41 O 2.012128 4.511650 11.290239 -0.511389 34.737174 0.47664370E+03 0.11092487E+05 8.408497 6.732716 0.503077 2.218920 0.998783 26.692280 68.507320 0.737994 0.356630 -1.143555 0.053796 -0.077737 0.059951 0.111943 0.019577 -0.024657 0.022241 0.082113 0.077104 -0.066640 0.014983 0.051657 9.774643 11.108589 2.215318 5.416227 7.488039 2.729556 10.727299 0.103187 42 O 5.521495 4.436166 0.810581 -0.524203 34.574931 0.47352183E+03 0.11002952E+05 8.369857 6.702787 0.506544 2.219668 0.998623 26.752883 68.634822 0.740858 0.355797 -1.144099 -0.066577 -0.069639 -0.054135 0.110511 -0.024612 -0.030952 -0.019564 0.081253 0.100054 -0.071625 0.011653 0.059972 9.695737 10.650444 -2.341286 5.174375 7.829655 -3.037297 10.607111 0.082091 43 O 7.655039 5.926114 10.332499 -0.505923 28.198088 0.40168783E+03 0.89662225E+04 7.240045 6.116731 0.519579 2.229500 0.998276 26.261006 66.239169 0.785604 0.349286 -1.148297 -0.112259 -0.005339 0.003297 0.112435 -0.003999 -0.036567 0.002388 -0.091260 -0.034502 -0.064946 0.013067 0.051879 8.018145 8.665569 0.299838 -3.443413 5.250567 -0.511714 10.138298 0.113940 44 O 5.981337 5.671789 11.793233 -0.518337 34.322944 0.45588418E+03 0.10491262E+05 8.324958 6.561545 0.504241 2.222925 0.998709 26.498624 67.616921 0.751526 0.354151 -1.145622 0.013635 -0.002143 -0.114698 0.115525 -0.001972 -0.023853 0.002239 -0.053335 -0.162930 -0.063255 0.009260 0.053995 9.866888 16.938427 0.755792 -3.584421 5.341080 -0.250609 7.321156 0.085587 45 O 0.294079 1.588658 9.562929 -0.511595 31.871874 0.43170282E+03 0.98186109E+04 7.928995 6.385379 0.452279 2.206639 0.998265 26.500367 67.635347 0.760363 0.354176 -1.143469 -0.097160 0.047691 0.071706 0.129831 0.004252 0.044926 0.000638 -0.053003 0.016231 -0.060161 0.023253 0.036908 9.145384 5.353793 0.336916 -0.300398 15.688167 1.598394 6.394190 0.086222 46 O -0.304477 3.695257 9.997169 -0.518390 33.700105 0.45564651E+03 0.10490794E+05 8.224038 6.555752 0.482480 2.210365 0.998765 26.702624 68.289041 0.752103 0.353711 -1.145283 -0.044780 -0.114907 0.032324 0.127490 -0.022149 0.035421 0.023521 0.026836 0.020872 -0.054651 0.010748 0.043903 9.597718 8.287368 -3.157534 -2.376009 12.538927 4.396161 7.966858 0.105321 47 O 2.208183 2.464279 7.912817 -0.502967 32.316555 0.43529958E+03 0.99068254E+04 7.978111 6.392327 0.528275 2.227940 0.998879 26.441123 67.192055 0.764538 0.352015 -1.146856 0.045538 0.114742 -0.034896 0.128285 -0.022896 0.034813 0.024805 0.028604 0.016238 -0.055812 0.012358 0.043455 9.279654 7.620547 -2.796257 -2.346680 12.217984 4.379702 8.000431 0.111773 48 O 1.721018 4.573199 8.486979 -0.507091 31.166799 0.42601832E+03 0.96503834E+04 7.783182 6.323303 0.514649 2.224373 0.998541 26.465167 67.252797 0.768244 0.351958 -1.146084 0.093991 -0.045659 -0.073840 0.127950 0.005900 0.043330 -0.002509 -0.067756 0.009200 -0.063996 0.030652 0.033344 8.918748 5.319703 0.537295 -0.297724 15.112898 1.665117 6.323642 0.095493 49 O -0.104178 10.318150 6.803093 -0.511364 34.735028 0.47661121E+03 0.11091540E+05 8.408179 6.732505 0.503189 2.218969 0.998783 26.691388 68.504396 0.738003 0.356632 -1.143554 -0.053784 -0.077751 -0.059953 0.111948 -0.019568 -0.024651 -0.022239 0.082061 0.077021 -0.066603 0.014971 0.051632 9.774229 11.108034 -2.215209 5.415881 7.487821 -2.729441 10.726833 0.103226 50 O 7.956489 10.242666 5.220529 -0.524207 34.574426 0.47351530E+03 0.11002759E+05 8.369763 6.702731 0.506561 2.219676 0.998623 26.752783 68.634364 0.740863 0.355796 -1.144100 0.066574 -0.069643 0.054133 0.110511 0.024616 -0.030949 0.019567 0.081249 0.100047 -0.071625 0.011658 0.059967 9.695608 10.650275 2.341260 5.174261 7.829593 3.037265 10.606958 0.082088 51 O 3.884411 0.119614 7.760833 -0.505920 28.198181 0.40168903E+03 0.89662560E+04 7.240061 6.116739 0.519501 2.229471 0.998277 26.261023 66.239239 0.785604 0.349286 -1.148297 0.112262 -0.005338 -0.003298 0.112438 0.003989 -0.036562 -0.002382 -0.091260 -0.034491 -0.064942 0.013066 0.051875 8.018166 8.665589 -0.299932 -3.443430 5.250580 0.511746 10.138330 0.113956 52 O 5.558114 11.478289 6.300098 -0.518341 34.323063 0.45588636E+03 0.10491325E+05 8.324975 6.561559 0.504247 2.222925 0.998709 26.498699 67.617158 0.751525 0.354151 -1.145622 -0.013637 -0.002144 0.114698 0.115526 0.001972 -0.023854 -0.002240 -0.053339 -0.162932 -0.063257 0.009260 0.053997 9.866906 16.938436 -0.755822 -3.584440 5.341096 0.250620 7.321186 0.085586 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 3.937721 The total net atomic charge of the unit cell is 0.000004 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= 95580 The rms potential error without charges in kcal/mol is= 7.43875 The rms potential error with partial charges in kcal/mol is= 2.56497 The RRMSE value at monopole order= 0.34481 The rms potential error with partial charges and cloud penetration in kcal/mol is= 2.56523 The RRMSE value at monopole order with cloud penetration is= 0.34485 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.77868 The RRMSE value at dipole order= 0.10468 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.76885 The RRMSE value at dipole order with cloud penetration= 0.10336 ****************************************************** 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.