44 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 6.026000 0.000000 0.000000 }, { -0.093617 7.449412 0.000000 }, { -2.639911 -2.963552 12.680402 }] Gd 1.645795 2.316918 6.340455 1.973964 Gd 2.346740 6.086100 1.775383 1.984326 H 2.685847 3.355950 10.945723 0.084839 H -1.319554 3.154540 9.681487 0.079546 H -0.731477 2.029341 3.241111 0.109748 H -0.191979 2.816905 1.152649 0.116955 H 4.126234 -0.946690 6.976757 0.122112 H 4.692939 5.854174 4.878151 0.112580 H 2.174511 1.791519 12.067939 0.379969 H -0.509214 1.295115 9.407590 0.384391 H 0.770506 3.929749 4.222574 0.380765 H 1.692075 3.247637 0.925669 0.434835 H 2.058903 -0.433400 7.113706 0.436260 H 3.365621 0.312055 4.019687 0.384939 C 2.299403 2.415207 9.173003 0.591401 C 2.940490 2.499942 10.541218 0.072725 C -1.554079 2.491521 10.363693 0.057694 C -0.884962 2.897558 11.679918 0.577841 C 1.272330 1.515082 3.162492 0.633957 C 0.114796 2.522900 3.210678 0.055332 C 0.162611 3.360458 1.886844 0.037913 C 5.374539 4.663186 1.983215 0.623795 C 4.628467 0.913056 6.219737 0.635291 C 3.808953 -0.372528 6.247634 0.051795 C 3.921211 -1.136025 4.902243 0.054895 C 2.719834 5.256916 4.906048 0.610262 O 1.484684 1.486308 8.857261 -0.646377 O 2.597315 3.324055 8.372869 -0.649165 O 2.583820 1.472169 11.432650 -0.523121 O -1.161427 1.218418 9.898322 -0.529114 O 0.036487 2.175742 12.170650 -0.653583 O -1.281464 3.907876 12.284773 -0.634671 O 1.331707 0.715890 2.215266 -0.604354 O 2.077933 1.575485 4.143955 -0.654727 O 0.215548 3.341905 4.388687 -0.592160 O 1.516027 3.696062 1.601535 -0.576170 O -0.005649 5.736845 1.905864 -0.615447 O 4.126406 4.563605 2.055493 -0.633772 O 4.015919 1.976568 6.246366 -0.593042 O -0.148904 0.776411 6.201985 -0.658427 O 2.439489 -0.006902 6.487294 -0.597873 O 3.810824 -0.335639 3.753399 -0.581815 O 1.877885 5.286547 3.960090 -0.624571 O 2.707492 4.385942 5.846933 -0.619745 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 Gd 1.645795 2.316918 6.340455 1.973964 138.920290 0.36109828E+04 0.12871616E+06 17.947459 16.515376 1.910979 2.308792 0.997393 80.469072 196.910115 0.606619 0.283258 -1.312053 0.022244 0.018476 0.009851 0.030548 -0.072091 -0.084608 0.074252 0.038640 -0.347819 -0.159515 -0.016368 0.175883 19.323493 19.358850 1.453474 2.092650 16.958712 -0.491253 21.652916 -0.000011 2 Gd 2.346740 6.086100 1.775383 1.984326 133.422407 0.34576974E+04 0.12191429E+06 17.437489 16.128899 2.065863 2.357984 0.997843 79.893006 194.392068 0.615722 0.282133 -1.313451 -0.017682 0.008026 -0.014438 0.024198 0.083053 -0.060509 -0.085198 0.009279 -0.392011 -0.166770 -0.015541 0.182311 18.685658 18.867712 -1.322118 1.604650 16.219384 1.842903 20.969879 -0.000017 3 H 2.685847 3.355950 10.945723 0.084839 1.357684 0.11780451E+02 0.12653660E+03 1.986821 1.973331 -1.141561 2.325257 0.994927 3.810751 10.913998 0.460026 1.239565 -0.719477 -0.011072 0.042921 0.022763 0.049829 -0.006482 -0.006443 -0.000367 -0.015431 -0.012547 -0.012599 0.000196 0.012404 1.972525 1.823519 -0.170712 -0.071512 2.125545 0.308363 1.968510 -0.000009 4 H -1.319554 3.154540 9.681487 0.079546 1.349241 0.11470210E+02 0.12241206E+03 1.977581 1.946101 -0.976044 2.392165 0.996939 3.812299 10.891152 0.463514 1.238200 -0.719516 0.007614 0.029620 -0.036269 0.047442 0.002679 -0.006223 -0.002662 -0.012906 -0.004573 -0.010193 0.000802 0.009391 1.979026 1.791188 0.115556 -0.109663 1.886319 -0.392604 2.259571 -0.000006 5 H -0.731477 2.029341 3.241111 0.109748 0.957594 0.71808433E+01 0.68976990E+02 1.642847 1.593662 -0.874285 2.469902 0.997324 3.493067 9.839483 0.480761 1.326319 -0.698958 -0.046924 -0.020406 0.004952 0.051408 0.006858 -0.000748 0.009575 0.007348 0.011058 -0.014026 0.003086 0.010939 1.672455 1.991039 0.382154 -0.092505 1.665962 -0.097226 1.360364 -0.000002 6 H -0.191979 2.816905 1.152649 0.116955 1.120897 0.90132555E+01 0.90698205E+02 1.768223 1.744023 -0.817714 2.499146 0.998530 3.418948 9.529957 0.480989 1.265476 -0.714559 -0.018474 -0.032095 -0.043511 0.057137 0.008422 0.000400 0.012294 0.017211 0.003850 -0.019124 0.004745 0.014379 1.767300 1.619371 0.112249 0.222948 1.752587 0.203639 1.929942 -0.000013 7 H 4.126234 -0.946690 6.976757 0.122112 1.074257 0.84481232E+01 0.83515814E+02 1.711646 1.683525 -0.735347 2.543552 0.999366 3.300351 9.071709 0.492479 1.258085 -0.716725 0.015465 -0.031771 0.045416 0.057543 -0.008778 0.000629 -0.009186 0.014514 0.022260 -0.017753 0.004469 0.013284 1.712423 1.533579 -0.103239 0.181082 1.754815 -0.268238 1.848874 -0.000013 8 H 4.692939 5.854174 4.878151 0.112580 0.966219 0.72912929E+01 0.70312056E+02 1.654063 1.607127 -0.899715 2.459755 0.997116 3.495411 9.868244 0.478138 1.328395 -0.698622 0.048311 -0.019825 -0.006840 0.052667 -0.007209 -0.002271 -0.008806 0.007850 0.007786 -0.014145 0.004819 0.009326 1.681765 2.028946 -0.355344 -0.084494 1.643473 0.084655 1.372877 -0.000001 9 H 2.174511 1.791519 12.067939 0.379969 0.426169 0.25370606E+01 0.19324953E+02 1.057312 1.027774 -1.247512 2.428019 0.999800 2.472502 6.799040 0.515018 1.561335 -0.652408 -0.016493 0.004035 0.019208 0.025637 0.003081 -0.010918 -0.004365 -0.016698 0.020655 -0.016865 0.002134 0.014731 1.073063 1.068838 -0.032753 -0.178779 0.882543 -0.000130 1.267807 0.000001 10 H -0.509214 1.295115 9.407590 0.384391 0.432944 0.25547894E+01 0.19377741E+02 1.043911 1.012246 -1.201627 2.449409 0.999960 2.388620 6.427760 0.536920 1.504003 -0.662486 0.020010 -0.005695 -0.011720 0.023878 -0.005497 -0.010310 0.008975 -0.016291 -0.012164 -0.015631 -0.002791 0.018423 1.054985 1.206961 -0.040048 -0.218631 0.886337 0.058076 1.071656 -0.000001 11 H 0.770506 3.929749 4.222574 0.380765 0.410066 0.24651829E+01 0.18876952E+02 1.078576 1.050373 -1.359918 2.365041 0.997565 2.672924 7.675997 0.476600 1.678298 -0.632791 0.005957 0.013556 -0.007876 0.016772 0.000229 -0.004054 0.009851 -0.003950 0.022812 -0.009658 -0.004703 0.014361 1.097901 1.119097 0.231167 0.016066 1.232932 0.017806 0.941672 -0.000001 12 H 1.692075 3.247637 0.925669 0.434835 0.375314 0.22519166E+01 0.16581802E+02 0.979001 0.979322 -1.259728 2.498864 0.999795 2.004662 5.348567 0.520831 1.597093 -0.651365 0.009539 -0.021288 -0.028733 0.037010 -0.000047 -0.006437 0.017309 0.010328 0.010689 -0.020406 0.002144 0.018262 0.976559 0.965618 -0.023815 -0.102967 0.923821 0.050497 1.040240 -0.000007 13 H 2.058903 -0.433400 7.113706 0.436260 0.407833 0.24660418E+01 0.18570470E+02 1.035387 1.025717 -1.249950 2.500493 0.999854 2.040255 5.500011 0.508391 1.599875 -0.651260 -0.018816 -0.019799 0.026445 0.038018 0.001941 -0.009105 -0.016257 0.012879 0.004079 -0.020356 0.001065 0.019291 1.037195 1.072644 0.044720 -0.135481 0.974964 -0.050373 1.063979 -0.000009 14 H 3.365621 0.312055 4.019687 0.384939 0.400665 0.24051265E+01 0.18320953E+02 1.068307 1.042860 -1.331701 2.384854 0.998208 2.631708 7.560896 0.474188 1.695687 -0.630574 -0.003747 0.014049 0.011205 0.018357 0.001194 -0.003332 -0.007212 -0.010124 0.022201 -0.009429 -0.003320 0.012749 1.086583 1.066912 -0.198837 0.001264 1.247495 0.000345 0.945343 -0.000001 15 C 2.299403 2.415207 9.173003 0.591401 22.174664 0.26465859E+03 0.55624932E+04 7.335001 5.811740 -0.112234 2.014432 0.999621 22.728807 64.255145 0.608927 0.478583 -1.015540 -0.019698 -0.009836 -0.033237 0.039868 -0.058823 -0.075992 0.015791 0.018415 -0.231932 -0.114105 -0.008421 0.122526 8.249815 6.971834 1.782512 2.414412 6.068365 -0.612540 11.709247 0.000008 16 C 2.940490 2.499942 10.541218 0.072725 25.236292 0.36242205E+03 0.81465789E+04 7.574963 6.363059 -0.238038 1.965382 0.997573 25.801833 72.675011 0.650425 0.418937 -1.061950 0.008955 -0.109716 0.071160 0.131078 0.008437 -0.034987 -0.028731 -0.085308 -0.159978 -0.077243 -0.001353 0.078596 8.418869 8.706868 0.185136 0.957268 5.401370 -0.545683 11.148368 0.000011 17 C -1.554079 2.491521 10.363693 0.057694 24.864306 0.37291081E+03 0.84268587E+04 7.452679 6.427436 -0.164386 1.983655 0.997920 25.979431 72.930499 0.652444 0.415434 -1.066138 -0.009057 -0.124709 -0.033703 0.129500 -0.020787 -0.024984 -0.011411 -0.074353 -0.185135 -0.073681 0.000054 0.073627 8.083355 8.818016 -0.066159 1.056470 5.754084 1.079914 9.677965 0.000008 18 C -0.884962 2.897558 11.679918 0.577841 21.540233 0.26356032E+03 0.55308391E+04 7.151636 5.776469 -0.084727 2.020736 0.999566 22.807783 64.321505 0.614779 0.474762 -1.018095 0.033858 0.013108 0.023199 0.043086 0.042199 -0.083799 -0.055305 0.002635 -0.183965 -0.116135 -0.009521 0.125656 7.891955 7.342526 -1.217297 2.563208 6.225400 1.654350 10.107940 0.000005 19 C 1.272330 1.515082 3.162492 0.633957 20.457538 0.24437736E+03 0.50501597E+04 6.977983 5.628514 -0.058871 2.047823 0.999520 22.077844 62.505740 0.609683 0.486136 -1.008509 0.062119 -0.045966 -0.001379 0.077288 0.077072 -0.031111 -0.058348 0.000199 -0.044506 -0.079029 -0.036599 0.115628 7.706851 6.879980 -2.262900 1.387761 8.779771 1.623698 7.460801 -0.000003 20 C 0.114796 2.522900 3.210678 0.055332 24.803572 0.38984125E+03 0.89110174E+04 7.522966 6.645711 -0.148243 1.995892 0.997129 25.983992 73.449885 0.630725 0.424841 -1.059801 -0.025821 0.111702 0.082417 0.141197 0.042259 -0.008698 0.047423 -0.023310 0.147432 -0.079211 0.002839 0.076372 8.161867 7.546768 -1.035546 0.090783 9.552442 -0.880843 7.386390 -0.000003 21 C 0.162611 3.360458 1.886844 0.037913 24.684558 0.37669924E+03 0.85064876E+04 7.323987 6.391254 -0.067425 2.015178 0.997888 25.795216 71.628254 0.667025 0.406639 -1.075324 0.129829 -0.009474 0.008876 0.130477 0.060599 -0.010615 0.013238 0.125384 -0.020798 -0.087029 -0.003877 0.090906 7.989329 8.114572 -1.298768 0.016183 8.725444 -1.481090 7.127970 -0.000000 22 C 5.374539 4.663186 1.983215 0.623795 21.514089 0.24838787E+03 0.51596356E+04 7.240996 5.699378 -0.151436 2.018209 0.999258 22.300742 63.527743 0.601259 0.490406 -1.005202 -0.046054 0.055369 0.013621 0.073295 0.012959 0.010996 0.006284 -0.009421 0.325992 -0.068290 -0.041411 0.109702 8.185110 11.861501 -0.544440 -0.259196 8.270085 -0.296466 4.423745 -0.000001 23 C 4.628467 0.913056 6.219737 0.635291 20.895089 0.23528530E+03 0.48227589E+04 7.099082 5.543873 -0.155758 2.022452 0.999256 21.921724 62.078106 0.610018 0.489850 -1.005265 0.049500 0.050628 -0.000207 0.070806 -0.010078 -0.001391 -0.006127 -0.009050 0.344185 -0.068522 -0.046436 0.114958 8.026709 11.475438 0.389286 0.029157 8.401474 0.453914 4.203214 -0.000001 24 C 3.808953 -0.372528 6.247634 0.051795 24.586005 0.36992852E+03 0.83141485E+04 7.317307 6.348571 -0.015094 2.035388 0.998430 25.512035 70.628591 0.667023 0.408569 -1.074265 -0.136896 -0.010955 -0.005419 0.137441 -0.059807 -0.012766 -0.010262 0.132326 -0.000916 -0.091250 0.001151 0.090098 7.984649 8.118251 1.180293 -0.023780 8.878332 1.371579 6.957364 -0.000001 25 C 3.921211 -1.136025 4.902243 0.054895 24.415123 0.37919994E+03 0.86235697E+04 7.455556 6.557901 -0.211678 1.974588 0.997083 26.042467 73.861574 0.633278 0.425297 -1.057605 0.015876 0.111502 -0.080479 0.138425 -0.039586 -0.011666 -0.039274 -0.018953 0.131415 -0.072756 0.008014 0.064742 8.102554 7.369908 1.029504 0.002399 9.568087 0.743392 7.369669 -0.000003 26 C 2.719834 5.256916 4.906048 0.610262 21.704287 0.25912490E+03 0.54258584E+04 7.234442 5.770191 -0.062868 2.039216 0.999479 22.448784 63.664990 0.607078 0.481840 -1.012257 -0.056657 -0.053400 0.004082 0.077963 -0.074659 -0.037864 0.056059 0.013760 -0.027096 -0.076771 -0.038025 0.114795 8.082138 7.155081 2.435710 1.566783 9.528337 -1.526611 7.562995 -0.000004 27 O 1.484684 1.486308 8.857261 -0.646377 33.552372 0.57106062E+03 0.13901271E+05 8.120571 7.330803 0.572489 2.213798 0.996951 28.841583 75.659208 0.712987 0.352900 -1.146789 0.014726 -0.028930 0.097725 0.102975 0.032958 -0.024019 0.066251 0.014196 -0.273132 -0.125860 0.041982 0.083878 8.439094 9.582887 2.739391 0.978663 7.211856 1.541647 8.522539 -0.000010 28 O 2.597315 3.324055 8.372869 -0.649165 33.845264 0.53405992E+03 0.12795804E+05 8.138413 7.039983 0.407078 2.145591 0.998734 28.831459 75.248503 0.734588 0.348004 -1.149799 0.047286 0.023257 0.053500 0.075095 -0.031984 -0.074807 -0.039975 -0.035993 -0.001224 -0.105136 0.036730 0.068407 8.830406 5.673086 0.773598 -0.243275 8.179912 -3.583833 12.638221 -0.000027 29 O 2.583820 1.472169 11.432650 -0.523121 25.255064 0.41207031E+03 0.93553892E+04 6.975458 6.370874 -0.012206 2.080271 0.995123 26.164421 68.900456 0.730395 0.369367 -1.120434 0.022426 0.095738 -0.127801 0.161251 0.029048 -0.111356 -0.083289 -0.029143 0.237680 -0.120988 -0.058344 0.179331 7.333008 6.365688 0.510168 -1.930012 5.581521 -1.919455 10.051816 -0.000009 30 O -1.161427 1.218418 9.898322 -0.529114 23.574721 0.39737336E+03 0.89254622E+04 6.568384 6.203033 0.209236 2.145029 0.997845 26.083769 67.954014 0.750989 0.363112 -1.127083 -0.032997 0.127417 0.080225 0.154143 -0.079648 -0.101900 0.099504 -0.048328 -0.164883 -0.139917 -0.051677 0.191594 6.646782 6.806345 -1.148288 -1.660512 6.311280 1.735919 6.822719 -0.000016 31 O 0.036487 2.175742 12.170650 -0.653583 37.383356 0.63877563E+03 0.15993704E+05 8.787253 7.805298 0.464417 2.171616 0.996589 29.240404 77.829190 0.683980 0.357653 -1.142797 -0.007294 -0.038296 -0.095350 0.103012 -0.027394 -0.008913 -0.093931 0.042067 -0.127407 -0.121030 0.039023 0.082007 9.287312 11.699088 -2.636561 1.890752 6.499708 -1.156086 9.663140 0.000000 32 O -1.281464 3.907876 12.284773 -0.634671 31.074372 0.50557651E+03 0.11949870E+05 7.635635 6.835452 0.474514 2.170113 0.998496 28.549347 74.035215 0.747741 0.346560 -1.150864 -0.037340 0.018638 -0.061188 0.074065 0.008401 -0.091842 0.018138 -0.068799 -0.033930 -0.114482 0.040383 0.074099 7.983280 5.666028 -1.162626 -0.402613 8.998837 3.067021 9.284974 -0.000043 33 O 1.331707 0.715890 2.215266 -0.604354 38.772501 0.57248185E+03 0.13959419E+05 9.044643 7.411523 0.297816 2.143129 0.995880 27.989397 73.742318 0.698097 0.359819 -1.140019 -0.052998 0.036308 0.001889 0.064270 0.068654 -0.024075 0.008229 -0.049691 0.101100 -0.094530 0.035957 0.058573 10.080760 5.992765 -1.190629 -0.283890 14.461972 5.140667 9.787544 -0.000028 34 O 2.077933 1.575485 4.143955 -0.654727 40.046914 0.69711045E+03 0.17878885E+05 9.316812 8.262946 -0.018750 2.029929 0.994695 29.270288 79.415944 0.650231 0.367282 -1.132752 0.027240 -0.024034 -0.068682 0.077698 0.047032 0.023611 -0.046452 0.043081 0.005852 -0.084039 0.032158 0.051881 9.866978 10.396280 -1.707105 3.891231 8.111147 0.026932 11.093505 -0.000006 35 O 0.215548 3.341905 4.388687 -0.592160 29.276452 0.55892905E+03 0.13707357E+05 7.763857 7.502877 -0.239201 1.968064 0.997223 28.414408 78.008631 0.661270 0.377685 -1.113161 -0.058661 -0.064653 -0.135912 0.161533 0.069244 0.002813 0.110046 -0.108367 0.068931 -0.121619 -0.034852 0.156471 7.932060 7.020360 0.938267 0.076681 8.964831 1.075903 7.810989 -0.000012 36 O 1.516027 3.696062 1.601535 -0.576170 30.359436 0.54479734E+03 0.13267662E+05 8.019657 7.468022 -0.395967 1.940273 0.995113 27.634334 75.456057 0.655148 0.383891 -1.109292 -0.113315 -0.046056 0.047778 0.131317 0.017145 -0.090106 0.052665 0.193023 -0.029816 -0.132678 -0.019526 0.152203 8.434164 10.844354 1.464299 -1.748086 7.384062 -0.550458 7.074078 -0.000004 37 O -0.005649 5.736845 1.905864 -0.615447 38.111914 0.64034183E+03 0.16105639E+05 9.023014 7.937323 0.086557 2.061950 0.995480 29.001739 78.364091 0.660043 0.368950 -1.129518 -0.052627 0.009889 0.011068 0.054680 0.064377 0.003331 -0.010379 -0.076097 0.204312 -0.109197 0.038899 0.070299 9.657537 11.178773 3.721627 -0.295558 11.422996 -0.046286 6.370842 -0.000006 38 O 4.126406 4.563605 2.055493 -0.633772 42.968053 0.61870891E+03 0.15374312E+05 9.713712 7.707955 0.319834 2.146152 0.995005 28.461711 75.568890 0.684500 0.360100 -1.140394 0.046186 -0.047845 0.012432 0.067653 0.029930 0.006290 0.015333 0.097551 0.170568 -0.086846 0.025611 0.061235 11.239040 20.557035 -1.106613 -0.502619 6.628191 -0.123885 6.531895 -0.000010 39 O 4.015919 1.976568 6.246366 -0.593042 37.108604 0.60643290E+03 0.15056066E+05 8.884858 7.741969 0.118580 2.083180 0.995126 28.426834 76.468888 0.665619 0.370639 -1.127528 0.054274 0.012784 -0.003203 0.055852 -0.061511 -0.000620 0.000963 -0.073566 0.223476 -0.108916 0.034392 0.074525 9.537527 10.812910 -3.686703 -0.334564 11.562220 0.310377 6.237452 -0.000003 40 O -0.148904 0.776411 6.201985 -0.658427 43.506597 0.62423522E+03 0.15540361E+05 9.765471 7.712585 0.345815 2.143286 0.995962 28.849858 76.577016 0.688510 0.357341 -1.143015 -0.050068 -0.042589 -0.010060 0.066497 -0.036149 0.001736 -0.011274 0.108434 0.139978 -0.089272 0.038978 0.050293 11.294330 20.880342 0.860663 0.076468 6.762057 0.224136 6.240592 -0.000009 41 O 2.439489 -0.006902 6.487294 -0.597873 32.398640 0.56927120E+03 0.13995552E+05 8.314113 7.577769 -0.344039 1.948219 0.996118 28.009529 76.463093 0.658628 0.378264 -1.115086 0.135213 -0.067212 -0.034786 0.154952 -0.020470 -0.069062 -0.051988 0.187585 -0.076131 -0.125384 -0.010659 0.136044 8.832914 11.919320 -1.515427 -2.040776 7.699040 0.509054 6.880382 -0.000006 42 O 3.810824 -0.335639 3.753399 -0.581815 29.151474 0.55030206E+03 0.13452872E+05 7.756220 7.452961 -0.281244 1.957027 0.997309 28.272636 77.674310 0.661918 0.378519 -1.111764 0.056390 -0.074636 0.123448 0.154886 -0.065612 0.004513 -0.101975 -0.133985 0.058586 -0.116632 -0.038099 0.154731 7.953048 6.629949 -0.743932 -0.034719 9.366340 -0.975221 7.862854 -0.000009 43 O 1.877885 5.286547 3.960090 -0.624571 38.869754 0.66714915E+03 0.16927926E+05 9.153152 8.095724 -0.035352 2.033371 0.994567 28.757911 77.673649 0.655248 0.368400 -1.131601 -0.030164 -0.031434 0.064480 0.077818 -0.041809 0.020496 0.052249 0.060337 -0.003851 -0.087280 0.033841 0.053439 9.727869 10.464787 1.740506 3.853211 8.021111 0.081838 10.697710 -0.000005 44 O 2.707492 4.385942 5.846933 -0.619745 42.202141 0.62372095E+03 0.15522697E+05 9.584758 7.737377 0.288890 2.133084 0.995645 28.521380 75.666817 0.683755 0.359939 -1.141069 0.056444 0.037152 -0.000450 0.067575 -0.067727 -0.024418 -0.023528 -0.051599 0.123876 -0.100999 0.044964 0.056035 10.839930 6.259007 0.995491 -0.076750 15.605341 -5.765715 10.655441 -0.000028 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is -0.000303 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= 3929 The rms potential error without charges in kcal/mol is= 12.62799 The rms potential error with partial charges in kcal/mol is= 1.16627 The RRMSE value at monopole order= 0.09236 The rms potential error with partial charges and cloud penetration in kcal/mol is= 1.17910 The RRMSE value at monopole order with cloud penetration is= 0.09337 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.64854 The RRMSE value at dipole order= 0.05136 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.65712 The RRMSE value at dipole order with cloud penetration= 0.05204 ****************************************************** 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.