36 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 6.053500 0.000000 0.000000 }, { 2.251666 9.656867 0.000000 }, { 2.016492 4.457730 12.356961 }] Dy 6.828049 6.797326 2.410967 1.925851 Dy 3.493609 7.317271 9.945994 1.925851 H 2.143134 0.589833 0.360823 0.112359 H 6.261997 5.905846 7.767586 0.103096 H 8.178524 13.524764 11.996138 0.112359 H 4.059661 8.208751 4.589375 0.103096 C 3.759469 8.016267 1.750981 0.608583 C 2.977769 8.932875 0.860044 0.080734 C 1.258360 0.356275 0.195240 0.099368 C 7.499764 5.641632 5.420999 0.571686 C 6.255951 6.398977 5.831250 0.098886 C 5.797248 6.395784 7.128731 0.088760 C 1.597619 4.392265 0.423844 0.503299 C 6.562189 6.098330 10.605980 0.608583 C 7.343889 5.181722 11.496917 0.080734 C 9.063298 13.758322 12.161721 0.099368 C 2.821894 8.472965 6.935962 0.571686 C 4.065707 7.715620 6.525711 0.098886 C 4.524410 7.718813 5.228230 0.088760 C 8.724039 9.722332 11.933117 0.503299 N 7.737534 8.582839 0.666040 -0.280654 N 5.615895 7.042885 4.856286 -0.328716 N 2.584124 5.531758 11.690921 -0.280654 N 4.705763 7.071712 7.500675 -0.328716 O 3.136404 7.067250 2.273681 -0.592447 O 4.992553 8.222783 1.884437 -0.634653 O 1.755097 5.694898 4.208781 -0.654853 O 2.113273 5.065019 6.293400 -0.542440 O 1.740707 4.728764 1.616290 -0.546884 O 4.169451 7.886948 12.193849 -0.611973 O 7.185254 7.047347 10.083280 -0.592447 O 5.329105 5.891814 10.472524 -0.634653 O 8.566561 8.419699 8.148180 -0.654854 O 8.208385 9.049578 6.063561 -0.542441 O 8.580951 9.385833 10.740671 -0.546884 O 6.152207 6.227649 0.163112 -0.611973 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 6.828049 6.797326 2.410967 1.925851 128.355943 0.29478399E+04 0.99619992E+05 16.954280 14.838937 2.503832 2.483318 0.999280 76.430396 180.557837 0.647039 0.280113 -1.319163 -0.003224 -0.040241 0.022405 0.046171 0.135342 0.094703 0.073973 -0.114836 -0.748987 -0.278906 -0.016950 0.295856 19.159394 19.235413 -0.923345 -1.543804 13.930555 0.253119 24.312213 0.000010 2 Dy 3.493609 7.317271 9.945994 1.925851 128.355943 0.29478399E+04 0.99619989E+05 16.954279 14.838936 2.503832 2.483318 0.999280 76.430397 180.557835 0.647039 0.280113 -1.319163 0.003224 0.040241 -0.022406 0.046171 0.135342 0.094703 0.073973 -0.114836 -0.748987 -0.278906 -0.016950 0.295856 19.159393 19.235413 -0.923346 -1.543804 13.930555 0.253119 24.312211 0.000011 3 H 2.143134 0.589833 0.360823 0.112359 1.230699 0.86966484E+01 0.87291411E+02 1.904275 1.726862 -1.285085 2.278207 0.994587 3.624192 10.302869 0.474561 1.285862 -0.707161 0.040297 0.017944 0.011743 0.045648 0.006873 0.007425 0.002734 0.012397 -0.014200 -0.008113 -0.006701 0.014813 2.009316 2.823230 0.244179 0.115157 1.696729 -0.077411 1.507989 0.000006 4 H 6.261997 5.905846 7.767586 0.103096 1.340082 0.10010929E+02 0.10450004E+03 2.043190 1.875733 -1.342306 2.240212 0.993414 3.864171 11.350219 0.445210 1.317950 -0.700003 0.017111 -0.023726 0.030427 0.042208 -0.000463 0.006717 -0.012210 -0.016691 0.017915 -0.014525 -0.004252 0.018777 2.122885 1.996170 -0.343104 0.440886 1.813960 -0.445733 2.558523 0.000006 5 H 8.178524 13.524764 11.996138 0.112359 1.230699 0.86966430E+01 0.87291342E+02 1.904274 1.726861 -1.285085 2.278207 0.994587 3.624191 10.302865 0.474561 1.285862 -0.707161 -0.040297 -0.017944 -0.011743 0.045648 0.006873 0.007425 0.002734 0.012397 -0.014200 -0.008113 -0.006701 0.014814 2.009315 2.823229 0.244179 0.115157 1.696729 -0.077411 1.507989 0.000006 6 H 4.059661 8.208751 4.589375 0.103096 1.340081 0.10010919E+02 0.10449989E+03 2.043188 1.875731 -1.342305 2.240212 0.993414 3.864168 11.350202 0.445211 1.317949 -0.700004 -0.017111 0.023726 -0.030427 0.042208 -0.000463 0.006717 -0.012210 -0.016691 0.017915 -0.014525 -0.004251 0.018777 2.122882 1.996168 -0.343104 0.440885 1.813959 -0.445733 2.558520 0.000006 7 C 3.759469 8.016267 1.750981 0.608583 24.127775 0.24341342E+03 0.50113553E+04 7.684485 5.548145 -0.024141 2.055507 0.999330 22.092392 61.866457 0.627354 0.474223 -1.017602 0.060233 -0.049164 0.037174 0.086181 -0.007484 -0.019482 0.088357 -0.097570 0.196690 -0.084427 -0.049985 0.134412 9.166533 11.923155 -0.013473 1.389561 8.167819 -3.336517 7.408626 0.000006 8 C 2.977769 8.932875 0.860044 0.080734 33.241568 0.37230634E+03 0.83436573E+04 8.941273 6.408508 0.231593 2.100184 0.999055 25.235889 68.753759 0.660702 0.413661 -1.075737 -0.053850 0.005226 -0.036946 0.065515 -0.017851 -0.011256 0.082939 -0.018813 0.063445 -0.074395 -0.022779 0.097174 10.925670 12.001524 -0.704322 2.709493 11.611000 -5.424729 9.164486 0.000006 9 C 1.258360 0.356275 0.195240 0.099368 27.009236 0.30686217E+03 0.66342745E+04 7.916041 5.913494 -0.007504 2.032260 0.999157 25.195311 70.206787 0.662948 0.427343 -1.053877 -0.036599 0.040868 -0.025640 0.060557 -0.024577 -0.017812 0.093508 -0.026954 0.057818 -0.082925 -0.029020 0.111945 9.226751 10.616075 0.492615 1.510214 9.766580 -3.897371 7.297597 0.000008 10 C 7.499764 5.641632 5.420999 0.571686 23.815743 0.26038046E+03 0.54552620E+04 7.622067 5.747657 -0.233330 1.975534 0.998890 22.899291 64.826014 0.614461 0.475778 -1.016113 0.068061 -0.051201 -0.051947 0.099761 0.077172 -0.008656 0.046534 -0.067468 -0.219025 -0.099146 -0.027621 0.126768 8.729703 9.408707 -2.623284 -0.949557 5.796606 -0.351465 10.983798 0.000004 11 C 6.255951 6.398977 5.831250 0.098886 32.644696 0.40143016E+03 0.92657449E+04 9.146272 6.869267 -0.216223 1.952712 0.999070 26.458297 75.751856 0.601996 0.440800 -1.047538 -0.057421 0.049126 -0.014762 0.076996 0.063244 0.027611 0.027175 -0.061448 -0.173571 -0.069192 -0.038647 0.107839 10.731025 13.183475 -4.065828 -2.713037 6.733279 0.306857 12.276321 0.000001 12 C 5.797248 6.395784 7.128731 0.088760 27.290677 0.33614362E+03 0.75014600E+04 8.204670 6.351674 -0.301197 1.931781 0.997671 26.616136 77.579834 0.609821 0.450073 -1.031069 -0.046775 0.036433 0.007598 0.059775 0.073037 0.045443 0.006308 -0.091206 -0.179383 -0.096643 -0.023759 0.120401 9.271493 10.408284 -3.019741 -1.304941 5.961208 -0.529682 11.444987 0.000004 13 C 1.597619 4.392265 0.423844 0.503299 24.075859 0.27075593E+03 0.56824316E+04 7.439797 5.720910 0.131705 2.086197 0.999395 22.930815 63.286379 0.643823 0.453298 -1.036790 0.102163 -0.091041 0.079841 0.158430 0.110418 -0.035631 -0.053575 0.074556 -0.232953 -0.108303 -0.061809 0.170112 8.434998 5.763299 -2.208342 0.247978 9.696382 3.390455 9.845312 0.000009 14 C 6.562189 6.098330 10.605980 0.608583 24.127773 0.24341339E+03 0.50113546E+04 7.684485 5.548146 -0.024141 2.055507 0.999330 22.092391 61.866460 0.627354 0.474223 -1.017602 -0.060233 0.049164 -0.037174 0.086181 -0.007484 -0.019482 0.088357 -0.097570 0.196690 -0.084427 -0.049985 0.134412 9.166534 11.923156 -0.013473 1.389562 8.167820 -3.336518 7.408627 0.000006 15 C 7.343889 5.181722 11.496917 0.080734 33.241568 0.37230633E+03 0.83436571E+04 8.941273 6.408508 0.231593 2.100184 0.999055 25.235889 68.753758 0.660702 0.413661 -1.075737 0.053850 -0.005226 0.036946 0.065515 -0.017851 -0.011256 0.082939 -0.018813 0.063445 -0.074395 -0.022779 0.097174 10.925670 12.001523 -0.704322 2.709493 11.611000 -5.424729 9.164486 0.000007 16 C 9.063298 13.758322 12.161721 0.099368 27.009245 0.30686229E+03 0.66342780E+04 7.916042 5.913495 -0.007504 2.032260 0.999157 25.195316 70.206805 0.662948 0.427343 -1.053877 0.036599 -0.040868 0.025640 0.060557 -0.024577 -0.017812 0.093508 -0.026954 0.057818 -0.082925 -0.029020 0.111945 9.226753 10.616076 0.492615 1.510214 9.766583 -3.897372 7.297599 0.000008 17 C 2.821894 8.472965 6.935962 0.571686 23.815746 0.26038049E+03 0.54552627E+04 7.622067 5.747657 -0.233330 1.975534 0.998890 22.899294 64.826026 0.614461 0.475778 -1.016113 -0.068061 0.051201 0.051947 0.099761 0.077172 -0.008657 0.046534 -0.067468 -0.219024 -0.099146 -0.027621 0.126768 8.729704 9.408708 -2.623285 -0.949556 5.796606 -0.351466 10.983798 0.000004 18 C 4.065707 7.715620 6.525711 0.098886 32.644688 0.40143004E+03 0.92657415E+04 9.146270 6.869266 -0.216223 1.952712 0.999070 26.458293 75.751836 0.601996 0.440800 -1.047538 0.057421 -0.049126 0.014762 0.076996 0.063244 0.027611 0.027175 -0.061448 -0.173571 -0.069192 -0.038647 0.107839 10.731023 13.183473 -4.065827 -2.713036 6.733278 0.306857 12.276317 0.000002 19 C 4.524410 7.718813 5.228230 0.088760 27.290668 0.33614350E+03 0.75014562E+04 8.204667 6.351672 -0.301196 1.931781 0.997671 26.616129 77.579791 0.609821 0.450073 -1.031070 0.046775 -0.036433 -0.007598 0.059775 0.073037 0.045443 0.006308 -0.091207 -0.179384 -0.096643 -0.023759 0.120401 9.271489 10.408279 -3.019739 -1.304941 5.961206 -0.529682 11.444982 0.000003 20 C 8.724039 9.722332 11.933117 0.503299 24.075855 0.27075586E+03 0.56824297E+04 7.439796 5.720909 0.131705 2.086197 0.999395 22.930813 63.286373 0.643823 0.453298 -1.036790 -0.102163 0.091040 -0.079841 0.158430 0.110418 -0.035631 -0.053575 0.074556 -0.232953 -0.108303 -0.061809 0.170112 8.434997 5.763299 -2.208342 0.247978 9.696381 3.390455 9.845311 0.000009 21 N 7.737534 8.582839 0.666040 -0.280654 39.434735 0.52420761E+03 0.12623357E+05 9.518279 7.317094 0.347805 2.111526 0.999697 28.355565 76.583762 0.664094 0.383006 -1.111735 0.075782 0.148297 -0.141949 0.218825 -0.074721 0.042159 0.122583 0.090210 0.039198 -0.179254 0.068393 0.110861 11.111878 14.495016 -0.558835 3.511276 9.859974 -3.695451 8.980646 0.000002 22 N 5.615895 7.042885 4.856286 -0.328716 40.473892 0.57962198E+03 0.14371012E+05 9.731067 7.721245 0.405106 2.107355 0.999773 30.047855 83.444600 0.640476 0.385710 -1.105291 -0.095139 0.003938 0.233146 0.251842 0.014870 0.089636 0.006666 -0.046361 -0.516447 -0.202439 0.083114 0.119325 10.976389 14.234388 -4.689646 -0.362489 7.538121 -0.561717 11.156657 0.000001 23 N 2.584124 5.531758 11.690921 -0.280654 39.434737 0.52420766E+03 0.12623358E+05 9.518279 7.317094 0.347805 2.111526 0.999697 28.355566 76.583765 0.664094 0.383006 -1.111735 -0.075782 -0.148297 0.141949 0.218825 -0.074721 0.042159 0.122583 0.090210 0.039198 -0.179254 0.068393 0.110861 11.111879 14.495017 -0.558835 3.511276 9.859974 -3.695451 8.980646 0.000002 24 N 4.705763 7.071712 7.500675 -0.328716 40.473906 0.57962219E+03 0.14371019E+05 9.731071 7.721247 0.405105 2.107355 0.999773 30.047859 83.444624 0.640475 0.385710 -1.105291 0.095139 -0.003938 -0.233146 0.251842 0.014870 0.089636 0.006666 -0.046361 -0.516447 -0.202439 0.083114 0.119325 10.976393 14.234396 -4.689649 -0.362490 7.538124 -0.561717 11.156659 0.000001 25 O 3.136404 7.067250 2.273681 -0.592447 42.116571 0.62479573E+03 0.15628743E+05 9.734134 7.867584 0.151507 2.081295 0.997044 28.872327 77.969863 0.659089 0.371515 -1.126815 0.077707 -0.042560 0.005563 0.088773 0.050774 -0.056826 0.026573 -0.116926 0.102504 -0.119918 0.055304 0.064613 11.096938 12.228525 4.425391 -2.116615 11.253249 -3.563100 9.809039 0.000003 26 O 4.992553 8.222783 1.884437 -0.634653 41.220540 0.57624621E+03 0.14118081E+05 9.521756 7.480857 0.167679 2.085634 0.995422 28.894289 77.086301 0.686456 0.364188 -1.133056 -0.065285 0.018365 -0.011118 0.068724 0.016160 -0.022061 0.080168 0.037230 0.033154 -0.095091 0.018714 0.076377 11.116641 18.921967 -0.245844 0.913229 6.955053 -0.935861 7.472903 0.000007 27 O 1.755097 5.694898 4.208781 -0.654853 46.189685 0.64799846E+03 0.16388189E+05 10.355403 8.004712 0.061389 2.034885 0.996245 30.000118 81.960748 0.653131 0.370808 -1.125246 0.083264 -0.080922 0.069760 0.135454 0.062184 -0.033243 0.009186 -0.049432 0.130901 -0.096399 0.037000 0.059400 12.178776 8.492701 -0.226642 -3.088824 6.680697 -0.175914 21.362930 0.000008 28 O 2.113273 5.065019 6.293400 -0.542440 27.882473 0.42927795E+03 0.97558466E+04 7.142394 6.311256 0.722808 2.266561 0.999035 27.364184 69.956170 0.774561 0.347956 -1.147824 0.002988 -0.006338 -0.065947 0.066318 0.064656 0.071814 -0.023106 -0.064903 -0.079522 -0.118467 0.028805 0.089662 7.525000 7.753921 -1.700340 2.461938 6.430725 -1.880305 8.390355 0.000015 29 O 1.740707 4.728764 1.616290 -0.546884 34.120402 0.48232272E+03 0.11282398E+05 8.308595 6.774073 0.371534 2.162693 0.998313 27.431480 71.087642 0.733921 0.356774 -1.140961 0.073830 -0.076992 -0.018004 0.108179 0.080618 -0.023092 0.040203 0.004257 0.094788 -0.110695 0.040790 0.069905 9.389983 5.493332 0.056468 0.510597 8.853964 4.697039 13.822651 0.000013 30 O 4.169451 7.886948 12.193849 -0.611973 38.049159 0.54990507E+03 0.13269951E+05 8.896593 7.211233 0.536683 2.195759 0.999231 28.488485 74.580036 0.715751 0.354619 -1.144585 0.028986 0.027651 0.112360 0.119288 0.034546 -0.064739 0.037718 -0.014399 -0.098042 -0.100639 0.042330 0.058309 10.249719 7.529541 -3.003941 -1.723209 13.943840 5.081358 9.275778 0.000007 31 O 7.185254 7.047347 10.083280 -0.592447 42.116578 0.62479583E+03 0.15628746E+05 9.734135 7.867584 0.151507 2.081295 0.997044 28.872328 77.969868 0.659089 0.371515 -1.126815 -0.077707 0.042560 -0.005563 0.088773 0.050774 -0.056826 0.026574 -0.116926 0.102504 -0.119918 0.055304 0.064614 11.096939 12.228527 4.425392 -2.116616 11.253251 -3.563100 9.809040 0.000003 32 O 5.329105 5.891814 10.472524 -0.634653 41.220547 0.57624632E+03 0.14118084E+05 9.521757 7.480857 0.167679 2.085634 0.995422 28.894290 77.086306 0.686456 0.364188 -1.133056 0.065285 -0.018365 0.011118 0.068724 0.016160 -0.022061 0.080168 0.037230 0.033154 -0.095091 0.018714 0.076377 11.116642 18.921970 -0.245844 0.913229 6.955053 -0.935861 7.472903 0.000007 33 O 8.566561 8.419699 8.148180 -0.654854 46.189746 0.64799945E+03 0.16388221E+05 10.355414 8.004720 0.061388 2.034885 0.996245 30.000133 81.960819 0.653131 0.370808 -1.125246 -0.083264 0.080923 -0.069760 0.135454 0.062184 -0.033243 0.009186 -0.049432 0.130901 -0.096399 0.037000 0.059400 12.178789 8.492710 -0.226643 -3.088827 6.680703 -0.175914 21.362954 0.000008 34 O 8.208385 9.049578 6.063561 -0.542441 27.882476 0.42927799E+03 0.97558476E+04 7.142395 6.311256 0.722807 2.266561 0.999035 27.364188 69.956179 0.774561 0.347956 -1.147824 -0.002987 0.006338 0.065947 0.066318 0.064657 0.071814 -0.023106 -0.064902 -0.079521 -0.118467 0.028805 0.089662 7.525001 7.753921 -1.700340 2.461938 6.430725 -1.880306 8.390356 0.000015 35 O 8.580951 9.385833 10.740671 -0.546884 34.120441 0.48232337E+03 0.11282418E+05 8.308603 6.774079 0.371533 2.162692 0.998313 27.431489 71.087688 0.733920 0.356774 -1.140960 -0.073830 0.076992 0.018004 0.108179 0.080617 -0.023092 0.040203 0.004257 0.094788 -0.110695 0.040790 0.069905 9.389992 5.493337 0.056468 0.510597 8.853974 4.697046 13.822666 0.000013 36 O 6.152207 6.227649 0.163112 -0.611973 38.049159 0.54990502E+03 0.13269950E+05 8.896594 7.211233 0.536683 2.195760 0.999231 28.488483 74.580030 0.715751 0.354619 -1.144585 -0.028986 -0.027651 -0.112360 0.119288 0.034546 -0.064739 0.037718 -0.014399 -0.098042 -0.100639 0.042330 0.058309 10.249720 7.529541 -3.003941 -1.723209 13.943841 5.081359 9.275779 0.000007 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 0.000234 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= 43580 The rms potential error without charges in kcal/mol is= 11.13948 The rms potential error with partial charges in kcal/mol is= 1.48126 The RRMSE value at monopole order= 0.13297 The rms potential error with partial charges and cloud penetration in kcal/mol is= 1.48083 The RRMSE value at monopole order with cloud penetration is= 0.13294 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.73124 The RRMSE value at dipole order= 0.06564 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.71736 The RRMSE value at dipole order with cloud penetration= 0.06440 ****************************************************** 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.