46 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 6.905900 0.000000 0.000000 }, { 0.000000 9.989000 0.000000 }, { -2.734860 -4.994438 9.518971 }] Nd 2.244801 7.595604 2.819614 2.071359 Nd 5.697751 2.393433 2.819614 2.071844 H 1.307280 3.371330 6.499553 0.114815 H 1.885734 3.970684 8.656552 0.124824 H 1.459112 -2.134599 7.660868 0.141189 H -0.447653 -1.395424 6.067392 0.129300 H 0.962565 -0.693197 6.031220 0.124199 H 4.760230 -3.371245 6.499553 0.114833 H -1.567216 -3.970571 8.656552 0.124493 H -1.993838 2.134699 7.660868 0.141710 H 3.005297 1.395503 6.067392 0.128526 H 4.415515 0.693276 6.031220 0.123763 C 1.183658 6.574800 6.114987 0.258473 C 1.142504 5.236271 5.734228 -0.148313 C 1.369662 4.272339 6.722297 -0.081252 C 1.685433 4.622961 8.024493 -0.120496 C 1.697903 -4.018520 8.372887 0.040317 C 1.448756 -3.033611 7.422894 -0.251426 C 0.337074 -1.231608 5.521003 -0.165032 C -0.050463 -0.518401 4.237846 0.670677 C 0.814144 4.762783 4.329228 0.675039 C 4.777123 1.421436 0.251301 0.590648 C 4.636608 3.414280 6.114987 0.260057 C 4.595454 4.752804 5.734228 -0.151437 C 4.822612 5.716748 6.722297 -0.080026 C -1.767517 5.366143 8.024493 -0.120715 C -1.755047 4.018629 8.372887 0.043223 C -2.004194 3.033708 7.422894 -0.254541 C 3.790024 1.231680 5.521003 -0.163100 C 3.402487 0.518457 4.237846 0.672014 C 4.267094 5.226273 4.329228 0.677765 C 1.324173 8.567567 0.251301 0.590266 O 0.945047 -2.473243 5.130725 -0.257722 O 0.176519 -1.105762 3.147353 -0.626154 O -0.563767 0.593375 4.370731 -0.642014 O 1.004882 5.551908 3.343253 -0.690157 O 0.351002 3.611051 4.203387 -0.675783 O 5.497009 0.675263 0.973791 -0.639162 O 4.365073 2.530218 0.666328 -0.643373 O 4.397997 2.473310 5.130725 -0.258634 O 3.629469 1.105803 3.147353 -0.626517 O 2.889183 -0.593318 4.370731 -0.643590 O 4.457832 4.437136 3.343253 -0.690418 O 3.803952 6.378004 4.203387 -0.676404 O 2.044059 9.313750 0.973791 -0.638820 O 0.912123 7.458791 0.666328 -0.644246 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 Nd 2.244801 7.595604 2.819614 2.071359 132.227387 0.32545554E+04 0.11297561E+06 16.899268 15.137639 2.662825 2.482558 0.999767 85.271750 205.556787 0.668278 0.264032 -1.336024 -0.008241 -0.012757 -0.007229 0.016820 0.041173 -0.054488 0.094311 0.129903 -0.177601 -0.160528 0.047416 0.113112 18.825051 15.923120 -2.201287 2.192765 19.637070 -6.268676 20.914965 0.000176 2 Nd 5.697751 2.393433 2.819614 2.071844 132.155769 0.32522514E+04 0.11287579E+06 16.892985 15.131980 2.661788 2.482193 0.999773 85.259028 205.508916 0.668422 0.264021 -1.336035 -0.008375 0.013598 -0.006289 0.017164 -0.040025 -0.054613 -0.093535 0.128776 -0.179741 -0.159511 0.046763 0.112749 18.818081 15.917690 2.199698 2.191794 19.631291 6.265821 20.905261 0.000170 3 H 1.307280 3.371330 6.499553 0.114815 0.976483 0.72728626E+01 0.69865164E+02 1.640048 1.590283 -0.824819 2.491127 0.999158 3.418418 9.531792 0.488963 1.303991 -0.704126 -0.005317 -0.038900 -0.008304 0.040131 0.000128 0.000118 -0.002504 -0.030440 0.005037 -0.016061 0.001204 0.014857 1.654280 1.444364 0.002513 0.024545 2.078373 0.236002 1.440101 0.000007 4 H 1.885734 3.970684 8.656552 0.124824 1.091017 0.83671277E+01 0.83113176E+02 1.763487 1.706358 -0.965907 2.432745 0.997900 3.437209 9.696268 0.472517 1.304953 -0.705099 0.010588 -0.028090 0.027290 0.040569 -0.002164 0.007500 -0.004984 -0.031689 0.007870 -0.019685 0.002676 0.017009 1.767696 1.576643 -0.130799 0.136823 1.778169 -0.355496 1.948277 0.000004 5 H 1.459112 -2.134599 7.660868 0.141189 1.010348 0.76060636E+01 0.73582485E+02 1.647912 1.602622 -1.174340 2.335609 0.996905 3.374877 9.316285 0.499986 1.266291 -0.712263 0.002615 0.032637 0.012623 0.035091 0.001313 0.001724 0.001752 -0.020974 -0.007293 -0.009718 -0.002307 0.012025 1.643354 1.337488 -0.019583 0.068787 2.042328 0.042821 1.550246 -0.000002 6 H -0.447653 -1.395424 6.067392 0.129300 0.999983 0.75745606E+01 0.72962566E+02 1.634997 1.594721 -0.730400 2.541144 0.999669 3.261451 8.888273 0.505034 1.259051 -0.715623 -0.028612 -0.007945 0.017639 0.034539 0.000551 -0.007608 0.003314 -0.000619 -0.019760 -0.011458 0.003903 0.007555 1.644388 1.951495 0.098828 -0.297869 1.507071 -0.155916 1.474597 -0.000001 7 H 0.962565 -0.693197 6.031220 0.124199 1.091293 0.85230659E+01 0.84608612E+02 1.730447 1.687833 -0.987500 2.413145 0.997754 3.446516 9.554221 0.492258 1.253413 -0.715987 0.024944 0.018111 0.018830 0.036122 -0.001134 0.007791 0.007118 -0.003062 -0.020336 -0.013814 0.004394 0.009421 1.743206 1.862441 0.329669 0.209899 1.839926 0.090531 1.527250 -0.000003 8 H 4.760230 -3.371245 6.499553 0.114833 0.980477 0.73132964E+01 0.70380366E+02 1.647292 1.596836 -0.836445 2.486673 0.999051 3.429085 9.583203 0.486776 1.307491 -0.703361 -0.005530 0.039061 -0.008283 0.040311 -0.000088 0.000254 0.002441 -0.030596 0.007285 -0.016516 0.001941 0.014575 1.661743 1.449930 -0.002634 0.024743 2.089465 -0.237908 1.445832 0.000007 9 H -1.567216 -3.970571 8.656552 0.124493 1.088700 0.83414354E+01 0.82755216E+02 1.757143 1.700677 -0.948517 2.439271 0.998141 3.432772 9.662835 0.474807 1.300271 -0.706066 0.010970 0.028259 0.027513 0.040938 0.002283 0.007412 0.004903 -0.031440 0.007756 -0.019512 0.002628 0.016883 1.761218 1.571543 0.129887 0.135896 1.771502 0.352959 1.940610 0.000004 10 H -1.993838 2.134699 7.660868 0.141710 1.009867 0.76058203E+01 0.73611567E+02 1.650727 1.605295 -1.187213 2.330715 0.996741 3.375778 9.334020 0.498094 1.270559 -0.711355 0.002293 -0.032533 0.012582 0.034957 -0.001369 0.001693 -0.001780 -0.020952 -0.007351 -0.009690 -0.002348 0.012038 1.646172 1.339482 0.019679 0.069013 2.046073 -0.042820 1.552962 -0.000002 11 H 3.005297 1.395503 6.067392 0.128526 1.005207 0.76241097E+01 0.73560601E+02 1.640598 1.599802 -0.732466 2.539546 0.999621 3.270586 8.920866 0.504284 1.258852 -0.715642 -0.028668 0.007253 0.017689 0.034458 -0.001555 -0.007511 -0.003222 -0.000255 -0.018618 -0.011296 0.004094 0.007202 1.650132 1.959406 -0.099567 -0.299939 1.511709 0.156909 1.479282 -0.000001 12 H 4.415515 0.693276 6.031220 0.123763 1.096351 0.85719526E+01 0.85215036E+02 1.735549 1.692407 -0.993503 2.410494 0.997688 3.454562 9.583106 0.491710 1.253029 -0.716047 0.024716 -0.017936 0.018701 0.035809 0.001334 0.008182 -0.007447 -0.003257 -0.020559 -0.014396 0.004627 0.009770 1.748477 1.868470 -0.331724 0.211206 1.845727 -0.091167 1.531234 -0.000003 13 C 1.183658 6.574800 6.114987 0.258473 30.277403 0.37294468E+03 0.84977875E+04 8.760455 6.703982 -0.216944 1.949546 0.999511 26.012603 75.334358 0.594829 0.451911 -1.035344 -0.006296 0.047588 -0.039532 0.062185 -0.018496 0.015763 -0.034782 -0.038666 -0.009743 -0.029209 -0.024666 0.053874 10.188693 5.512140 -0.973237 1.790568 13.378833 -2.288417 11.675107 0.000001 14 C 1.142504 5.236271 5.734228 -0.148313 36.235131 0.53435959E+03 0.13221015E+05 9.679313 7.879747 -0.294720 1.893792 0.997573 30.001675 88.335165 0.568136 0.435735 -1.052737 0.012773 -0.025568 0.030580 0.041857 0.006527 -0.004052 -0.016702 0.021961 -0.007865 -0.023400 0.004420 0.018980 10.735162 6.444115 0.164664 2.076192 12.671875 0.710443 13.089496 0.000004 15 C 1.369662 4.272339 6.722297 -0.081252 29.439640 0.45419060E+03 0.10886778E+05 8.511243 7.311722 -0.266723 1.890546 0.998608 30.064887 89.708379 0.578912 0.441400 -1.040012 -0.009512 0.024202 -0.002557 0.026129 0.002644 -0.005621 0.002546 -0.019111 -0.042630 -0.016801 -0.000324 0.017125 9.069021 6.166369 -0.175678 1.875291 8.991106 0.273944 12.049587 0.000016 16 C 1.685433 4.622961 8.024493 -0.120496 29.102877 0.45270216E+03 0.10836492E+05 8.412287 7.271292 -0.299980 1.883847 0.997524 30.117878 89.651646 0.584236 0.437967 -1.042593 -0.003431 0.007885 -0.009001 0.012449 -0.001059 -0.001290 -0.015195 -0.007467 -0.010982 -0.015138 -0.001694 0.016831 8.860517 5.991029 -0.067033 1.634437 8.649691 1.108913 11.940832 0.000009 17 C 1.697903 -4.018520 8.372887 0.040317 34.518478 0.44490456E+03 0.10499149E+05 9.374553 7.142957 -0.240486 1.941914 0.998293 27.051242 77.405667 0.603529 0.430052 -1.057786 -0.020949 -0.003598 -0.041706 0.046810 -0.014104 -0.011716 -0.011089 0.013149 -0.042527 -0.027412 0.004244 0.023169 11.014180 5.997152 -0.035526 2.829195 9.637201 0.982457 17.408187 0.000004 18 C 1.448756 -3.033611 7.422894 -0.251426 34.212353 0.49339039E+03 0.12015431E+05 9.198208 7.475644 -0.059483 1.942077 0.998720 31.393690 92.938943 0.592133 0.424754 -1.055147 0.008662 -0.005862 0.031738 0.033416 0.008359 -0.014882 -0.000075 -0.005561 -0.096388 -0.036670 0.010288 0.026382 10.134502 5.758718 -0.665469 2.460901 9.629373 -2.098518 15.015416 -0.000000 19 C 0.337074 -1.231608 5.521003 -0.165032 27.344684 0.39631034E+03 0.91296561E+04 7.931346 6.584351 -0.006101 1.992783 0.999040 28.793109 82.692431 0.648135 0.410225 -1.065204 0.038626 -0.097290 -0.006758 0.104895 -0.031242 -0.002481 0.041332 -0.060210 -0.173986 -0.071895 -0.011410 0.083305 9.018429 7.770484 -1.860857 0.878119 11.690153 -2.907786 7.594650 -0.000002 20 C -0.050463 -0.518401 4.237846 0.670677 21.135192 0.23002416E+03 0.46862204E+04 7.154182 5.465343 -0.063439 2.049062 0.999040 21.644725 61.016789 0.617397 0.486959 -1.007208 -0.036588 0.026728 -0.039677 0.060228 0.080205 0.005835 0.001589 0.102120 -0.126018 -0.074138 -0.042162 0.116300 8.250721 6.386693 -3.645221 0.261418 10.501447 -0.723132 7.864023 -0.000004 21 C 0.814144 4.762783 4.329228 0.675039 20.867023 0.24350279E+03 0.50651436E+04 7.218791 5.724316 -0.468252 1.913948 0.997707 22.585548 65.731866 0.583504 0.504632 -0.991729 -0.011970 -0.031534 -0.060319 0.069109 -0.087052 -0.014548 -0.012516 0.098962 -0.181455 -0.083991 -0.046592 0.130583 7.987437 5.813074 2.563436 0.528217 9.403086 0.159928 8.746152 -0.000005 22 C 4.777123 1.421436 0.251301 0.590648 23.321519 0.26020982E+03 0.54598113E+04 7.622203 5.767509 -0.217062 1.981072 0.999037 22.923151 65.293511 0.608931 0.479385 -1.012521 -0.025011 -0.004596 0.053015 0.058798 0.040194 -0.071165 -0.056740 0.055701 -0.170192 -0.104275 -0.018104 0.122379 8.887060 5.903679 -1.068541 2.218548 7.048441 2.044565 13.709059 -0.000005 23 C 4.636608 3.414280 6.114987 0.260057 30.230859 0.37226923E+03 0.84792885E+04 8.755746 6.701236 -0.217477 1.949460 0.999513 25.992805 75.284539 0.594456 0.452360 -1.034998 -0.008378 -0.047560 -0.038439 0.061723 0.015568 0.016420 0.035583 -0.036446 -0.013599 -0.031784 -0.021094 0.052878 10.182095 5.508974 0.971385 1.788842 13.369562 2.283852 11.667749 0.000001 24 C 4.595454 4.752804 5.734228 -0.151437 36.278121 0.53520128E+03 0.13244804E+05 9.679824 7.880621 -0.283302 1.897040 0.997563 30.015766 88.337580 0.568778 0.435146 -1.053272 0.014677 0.025221 0.030243 0.042026 -0.009575 -0.004154 0.017525 0.023575 -0.015287 -0.025335 0.003019 0.022316 10.735402 6.443941 -0.164642 2.075545 12.674661 -0.709214 13.087605 0.000005 25 C 4.822612 5.716748 6.722297 -0.080026 29.388436 0.45311176E+03 0.10853408E+05 8.495097 7.297168 -0.256522 1.893581 0.998549 30.036103 89.563063 0.580244 0.440691 -1.040531 -0.009049 -0.025110 -0.002301 0.026790 -0.002116 -0.006438 -0.001586 -0.018946 -0.043090 -0.017308 0.000394 0.016914 9.051714 6.152476 0.174009 1.869493 8.983584 -0.277551 12.019080 0.000016 26 C -1.767517 5.366143 8.024493 -0.120715 29.152696 0.45376107E+03 0.10869128E+05 8.427740 7.285483 -0.326209 1.875349 0.997627 30.146351 89.791939 0.582932 0.438653 -1.042095 -0.004059 -0.007960 -0.009113 0.012763 0.002079 -0.000728 0.015814 -0.008907 -0.009778 -0.015345 -0.002630 0.017975 8.876875 6.002818 0.064871 1.636869 8.664137 -1.119150 11.963670 0.000009 27 C -1.755047 4.018629 8.372887 0.043223 34.426796 0.44341896E+03 0.10456565E+05 9.364278 7.135408 -0.247591 1.940370 0.998298 27.005577 77.276676 0.603221 0.430581 -1.057337 -0.020606 0.002517 -0.042313 0.047131 0.013918 -0.013021 0.012285 0.014161 -0.038941 -0.028680 0.005751 0.022929 11.001772 5.991039 0.035526 2.825628 9.627594 -0.980754 17.386682 0.000004 28 C -2.004194 3.033708 7.422894 -0.254541 34.290759 0.49485176E+03 0.12058971E+05 9.205713 7.481457 -0.048431 1.944507 0.998746 31.444487 93.095762 0.592574 0.424159 -1.055601 0.008854 0.004563 0.031283 0.032830 -0.008943 -0.014804 -0.001152 -0.004630 -0.096404 -0.036741 0.010133 0.026609 10.142614 5.762547 0.665887 2.462618 9.638251 2.099787 15.027045 -0.000000 29 C 3.790024 1.231680 5.521003 -0.163100 27.222721 0.39413902E+03 0.90669053E+04 7.905849 6.564548 -0.002501 1.995020 0.999011 28.717740 82.410152 0.649389 0.410007 -1.065376 0.039148 0.097814 -0.006102 0.105534 0.031323 -0.002934 -0.040596 -0.058568 -0.178478 -0.072691 -0.010418 0.083109 8.986752 7.750343 1.845451 0.871803 11.640546 2.890292 7.569368 -0.000003 30 C 3.402487 0.518457 4.237846 0.672014 21.115020 0.22979582E+03 0.46802924E+04 7.149835 5.462898 -0.067887 2.048482 0.999046 21.629298 60.960141 0.617504 0.487007 -1.007208 -0.035655 -0.027493 -0.039587 0.059952 -0.080545 0.005174 -0.000801 0.101318 -0.129438 -0.073685 -0.043190 0.116876 8.244882 6.381834 3.641551 0.261066 10.492429 0.722094 7.860382 -0.000003 31 C 4.267094 5.226273 4.329228 0.677765 20.823339 0.24290729E+03 0.50501764E+04 7.213059 5.720458 -0.477529 1.911765 0.997871 22.556966 65.653663 0.583160 0.505187 -0.991355 -0.013239 0.032767 -0.059545 0.069242 0.086916 -0.013240 0.011728 0.098327 -0.172807 -0.082473 -0.046350 0.128823 7.980718 5.808639 -2.560990 0.527431 9.395355 -0.159397 8.738161 -0.000005 32 C 1.324173 8.567567 0.251301 0.590266 23.347911 0.26056549E+03 0.54689132E+04 7.625506 5.769608 -0.214123 1.981801 0.999064 22.941053 65.345383 0.609137 0.479079 -1.012725 -0.023744 0.003868 0.053782 0.058917 -0.040205 -0.070391 0.056771 0.054575 -0.172150 -0.104298 -0.017493 0.121791 8.891329 5.906127 1.068881 2.220104 7.050845 -2.045374 13.717015 -0.000006 33 O 0.945047 -2.473243 5.130725 -0.257722 38.623734 0.49126941E+03 0.11597083E+05 9.351511 6.977937 -0.284013 1.985634 0.998508 25.021536 66.111333 0.698090 0.371677 -1.124237 -0.069243 0.062212 0.168989 0.192931 -0.082146 0.010841 -0.021259 -0.175492 -0.165935 -0.092689 -0.057905 0.150594 11.515267 6.995342 -3.598789 0.888165 18.212535 -5.385656 9.337924 -0.000010 34 O 0.176519 -1.105762 3.147353 -0.626154 37.906984 0.63542236E+03 0.15946247E+05 9.015497 7.905828 0.238419 2.107202 0.996433 29.091430 78.440357 0.661678 0.368862 -1.129931 -0.081446 0.025876 -0.026767 0.089552 0.051065 -0.020880 0.052901 0.058060 0.090001 -0.098450 0.039709 0.058742 9.616043 7.864847 -2.069121 -1.533964 8.215825 1.853122 12.767456 0.000003 35 O -0.563767 0.593375 4.370731 -0.642014 43.768197 0.61838775E+03 0.15373748E+05 9.865565 7.728904 0.304625 2.138916 0.995983 28.554864 75.986363 0.680113 0.362248 -1.138002 0.005898 -0.053947 0.029781 0.061903 0.016865 -0.014844 0.022648 0.028404 -0.197147 -0.074273 0.019221 0.055052 11.571883 10.872880 -6.572976 -0.351006 17.535394 0.404318 6.307375 -0.000004 36 O 1.004882 5.551908 3.343253 -0.690157 42.211845 0.71556948E+03 0.18559092E+05 9.737769 8.427138 0.056341 2.018198 0.996501 31.040765 85.994818 0.634544 0.372169 -1.123754 -0.056371 -0.050835 0.023178 0.079367 -0.060801 -0.028845 -0.078278 0.070932 -0.124537 -0.128341 0.034966 0.093375 10.439633 7.682177 2.275606 -1.640543 12.052757 -4.600906 11.583964 -0.000004 37 O 0.351002 3.611051 4.203387 -0.675783 43.898420 0.67040115E+03 0.17054624E+05 9.928315 8.076185 0.178564 2.072022 0.997226 29.914691 81.268005 0.659917 0.364846 -1.132784 0.061163 0.046664 0.058179 0.096453 -0.016078 -0.005366 -0.011111 0.035511 -0.257345 -0.087213 0.020362 0.066851 11.312430 10.291836 5.280167 1.593295 16.224573 2.973662 7.420881 0.000007 38 O 5.497009 0.675263 0.973791 -0.639162 38.241730 0.63784598E+03 0.15993495E+05 9.017758 7.853482 0.407341 2.154414 0.996156 29.274099 78.436857 0.673657 0.362610 -1.136815 -0.043700 -0.072149 -0.044816 0.095518 -0.022580 0.000857 -0.066505 0.068650 -0.114006 -0.095448 0.028697 0.066751 9.822089 9.022014 -2.198684 3.115579 7.247185 -1.210235 13.197069 0.000008 39 O 4.365073 2.530218 0.666328 -0.643373 34.051544 0.54588164E+03 0.13188527E+05 8.289950 7.208010 0.479529 2.174039 0.997672 29.039335 76.822511 0.710305 0.356914 -1.139290 -0.074847 -0.040715 -0.038321 0.093425 0.001030 -0.072733 0.019085 -0.029012 -0.101993 -0.092730 0.029529 0.063201 8.850222 5.953277 -1.335279 -0.356974 9.869633 3.564565 10.727755 -0.000004 40 O 4.397997 2.473310 5.130725 -0.258634 38.665574 0.49201907E+03 0.11618762E+05 9.356046 6.982017 -0.276219 1.987545 0.998498 25.040044 66.163285 0.698099 0.371545 -1.124380 -0.070048 -0.061963 0.168840 0.193011 0.083753 0.010872 0.021412 -0.176535 -0.165955 -0.094148 -0.057948 0.152096 11.520125 6.997963 3.600045 0.887700 18.220138 5.386333 9.342273 -0.000011 41 O 3.629469 1.105803 3.147353 -0.626517 37.909280 0.63546703E+03 0.15947268E+05 9.014727 7.905210 0.242041 2.108433 0.996544 29.095254 78.444306 0.661832 0.368778 -1.130022 -0.082556 -0.025843 -0.027521 0.090779 -0.049388 -0.021272 -0.052529 0.056866 0.087610 -0.096697 0.039053 0.057644 9.615208 7.864360 2.069684 -1.533571 8.216577 -1.853262 12.764688 0.000004 42 O 2.889183 -0.593318 4.370731 -0.643590 43.811238 0.61932445E+03 0.15402365E+05 9.869293 7.733051 0.312260 2.140676 0.996100 28.580152 76.058790 0.680177 0.362089 -1.138164 0.004909 0.052837 0.030527 0.061219 -0.018017 -0.014190 -0.022260 0.028730 -0.195675 -0.073565 0.017818 0.055747 11.574813 10.876761 6.574159 -0.351056 17.537914 -0.404370 6.309764 -0.000004 43 O 4.457832 4.437136 3.343253 -0.690418 42.246766 0.71640017E+03 0.18586571E+05 9.744708 8.433300 0.054593 2.017893 0.996529 31.049185 86.040109 0.634150 0.372281 -1.123637 -0.055080 0.049887 0.024540 0.078261 0.062234 -0.027746 0.078477 0.071197 -0.114852 -0.128029 0.034445 0.093584 10.447052 7.688018 -2.277846 -1.641596 12.061932 4.603598 11.591205 -0.000005 44 O 3.803952 6.378004 4.203387 -0.676404 43.889415 0.67030866E+03 0.17051620E+05 9.927156 8.075683 0.176895 2.071738 0.997201 29.910236 81.253371 0.659934 0.364851 -1.132785 0.060369 -0.045776 0.057569 0.095152 0.016263 -0.005216 0.011188 0.035352 -0.257765 -0.087353 0.020369 0.066984 11.310788 10.290472 -5.279319 1.592907 16.221771 -2.972668 7.420122 0.000007 45 O 2.044059 9.313750 0.973791 -0.638820 38.263490 0.63829417E+03 0.16008558E+05 9.024094 7.858596 0.399339 2.151928 0.996068 29.277981 78.472863 0.673092 0.362828 -1.136572 -0.044419 0.071199 -0.044852 0.095153 0.023962 0.000839 0.066447 0.068620 -0.114911 -0.095669 0.027755 0.067915 9.829324 9.028202 2.200446 3.117817 7.251954 1.210712 13.207817 0.000008 46 O 0.912123 7.458791 0.666328 -0.644246 34.059585 0.54603996E+03 0.13193197E+05 8.290537 7.208550 0.475506 2.172746 0.997686 29.046859 76.842764 0.710359 0.356864 -1.139339 -0.076399 0.039539 -0.038095 0.094081 -0.003483 -0.072806 -0.018628 -0.028302 -0.099151 -0.092567 0.030381 0.062186 8.850776 5.953810 1.335648 -0.356874 9.869808 -3.564248 10.728710 -0.000003 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 0.000381 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= 8581 The rms potential error without charges in kcal/mol is= 7.13061 The rms potential error with partial charges in kcal/mol is= 1.33983 The RRMSE value at monopole order= 0.18790 The rms potential error with partial charges and cloud penetration in kcal/mol is= 1.35429 The RRMSE value at monopole order with cloud penetration is= 0.18993 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.45838 The RRMSE value at dipole order= 0.06428 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.44313 The RRMSE value at dipole order with cloud penetration= 0.06215 ****************************************************** 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.