56 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 10.414000 0.000000 0.000000 }, { -1.529614 10.846677 0.000000 }, { -3.626672 -3.609540 11.330185 }] Gd 4.967543 7.114777 9.134508 2.076565 Gd 0.175187 0.023767 2.202135 2.048283 H 1.704387 4.800046 2.166218 0.349499 H 3.175362 -2.561210 9.761634 0.138246 H 4.456945 0.264226 10.007159 0.138910 H 3.699970 9.102240 2.786659 0.357544 H 3.464935 3.668967 10.220053 0.369799 H 1.930844 9.937567 1.540112 0.116870 H 0.570444 6.708391 1.516998 0.115073 H -0.170836 -1.483647 9.251096 0.371891 H 1.268618 4.827163 7.203165 0.137139 H 4.058067 2.300158 3.968511 0.152951 H 5.718873 4.953405 5.543746 0.368059 H -0.587609 3.763550 6.341731 0.367395 C 4.053999 3.783289 5.520179 0.286760 C 1.882447 4.291934 6.488344 -0.223495 C 3.859873 5.420942 7.466932 0.599798 C 4.040090 10.184891 1.100501 0.276945 C 2.457034 -3.011532 10.435667 -0.190740 C 6.360409 -1.243638 11.240223 0.588366 C 9.753270 3.858732 0.050306 -0.119476 C 0.143638 4.689516 0.868005 0.281951 C 5.105873 0.869223 10.628960 -0.194605 C 6.486329 10.635417 0.539883 0.663153 C 5.012681 10.705092 0.204736 -0.121858 C 3.268926 4.496709 6.468969 -0.122577 C 1.272521 3.388516 5.606515 0.281064 C 3.447491 2.840810 4.682312 -0.189735 C 1.431798 1.716741 3.744739 0.620063 C 1.081316 -2.757500 10.235463 0.279263 C 2.653317 10.395306 0.875823 -0.233867 C -1.223504 8.217129 0.157603 0.676026 C 9.333308 6.711090 0.131657 -0.134699 C 4.875205 2.260115 10.672468 0.282285 C -0.075196 6.091612 0.903582 -0.236658 C -1.378716 -3.265058 10.769454 0.572063 C 0.096080 -3.309492 11.112532 -0.117992 C 2.061955 2.652158 4.697721 -0.097607 O 8.379625 -0.156857 1.743602 -0.687111 O 3.830887 7.028225 11.048290 -0.667027 O 5.840875 -1.843525 10.232290 -0.670320 O 0.413490 1.750829 0.671200 -0.489161 O 5.105436 5.422316 7.740442 -0.662989 O 3.171430 6.282086 8.128728 -0.671682 O 1.184876 4.128018 1.613192 -0.435657 O 4.459892 9.435683 2.204741 -0.457208 O 5.420679 4.011584 5.331985 -0.459293 O -3.267296 7.568287 9.561770 -0.738330 O 1.256025 0.303948 0.249491 -0.554079 O -1.041473 8.813102 1.285409 -0.705554 O 5.286414 5.209677 10.379243 -0.631532 O 0.220890 1.871145 3.373449 -0.633442 O 2.023897 0.689042 3.245192 -0.686701 O 3.778216 2.746423 9.951868 -0.467893 O 0.744351 -1.907177 9.176770 -0.474153 O -0.112689 3.192504 5.651836 -0.440520 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 4.967543 7.114777 9.134508 2.076565 130.869436 0.26906821E+04 0.89464876E+05 17.479491 14.169701 1.361110 2.205366 0.995482 76.177684 182.384179 0.658303 0.279827 -1.310844 -0.007795 -0.049782 0.053839 0.073740 -0.050030 -0.031850 -0.116016 -0.041387 0.096763 -0.133879 -0.001929 0.135808 21.847350 17.838285 4.114519 4.022884 23.563867 9.235721 24.139899 -0.000005 2 Gd 0.175187 0.023767 2.202135 2.048283 128.783121 0.27611751E+04 0.92403794E+05 17.277623 14.364901 1.422811 2.215776 0.996284 76.856340 184.601296 0.653082 0.280248 -1.310359 0.005847 0.023943 -0.023357 0.033956 -0.031467 -0.052653 -0.119559 -0.016881 0.176398 -0.139090 -0.009268 0.148358 21.228121 18.340607 5.343988 4.563553 23.294856 7.798739 22.048901 -0.000003 3 H 1.704387 4.800046 2.166218 0.349499 1.038071 0.77653107E+01 0.75866481E+02 1.747230 1.674129 -1.421330 2.301522 0.997711 2.818604 7.939222 0.463196 1.353475 -0.697243 0.028051 0.017401 0.027905 0.043224 0.003920 0.017275 0.006746 0.002348 -0.019126 -0.019575 -0.000399 0.019975 1.762421 1.778671 0.201457 0.415805 1.692560 0.172222 1.816031 -0.000002 4 H 3.175362 -2.561210 9.761634 0.138246 1.741435 0.14306201E+02 0.16237617E+03 2.403154 2.215844 -1.445631 2.181422 0.990653 4.093835 12.313889 0.419298 1.287020 -0.708084 0.028331 0.019631 -0.029276 0.045222 0.003148 -0.004110 -0.012517 0.010904 0.018223 -0.015715 0.000398 0.015317 2.523762 3.063374 0.372049 -0.575166 2.159425 -0.275038 2.348488 -0.000001 5 H 4.456945 0.264226 10.007159 0.138910 1.734910 0.14539960E+02 0.16416899E+03 2.317276 2.174255 -1.314253 2.234878 0.994373 3.944520 11.480500 0.444928 1.219239 -0.724418 -0.030535 -0.024042 -0.027147 0.047406 0.007818 0.017563 0.002033 -0.000257 -0.000625 -0.018627 -0.001343 0.019969 2.373388 2.304233 0.406512 0.455425 2.697394 0.368165 2.118538 -0.000001 6 H 3.699970 9.102240 2.786659 0.357544 1.007597 0.71894545E+01 0.68397601E+02 1.677132 1.584239 -1.354937 2.346003 0.998108 2.619855 7.109830 0.491795 1.309112 -0.708244 -0.024086 -0.017797 0.035030 0.046087 0.002578 -0.006709 -0.020260 0.012378 0.026158 -0.023430 -0.000356 0.023786 1.710949 1.724697 0.199568 -0.334430 1.571119 -0.317464 1.837033 0.000000 7 H 3.464935 3.668967 10.220053 0.369799 0.913922 0.66029303E+01 0.62880206E+02 1.696399 1.612253 -1.406065 2.330440 0.997791 2.827282 8.255833 0.435680 1.476253 -0.672148 -0.023693 0.038071 0.002460 0.044909 -0.020356 0.008101 0.005724 -0.000817 -0.004698 -0.023884 0.002619 0.021265 1.747981 1.615212 -0.366635 0.028347 2.225993 0.050575 1.402739 -0.000001 8 H 1.930844 9.937567 1.540112 0.116870 1.762275 0.14811708E+02 0.16918522E+03 2.362556 2.204552 -1.719898 2.037492 0.991623 4.400910 13.179074 0.435795 1.230458 -0.717754 -0.032529 -0.012579 0.023421 0.042011 0.006365 -0.004630 -0.010856 0.005116 0.011728 -0.012584 -0.002598 0.015182 2.459204 2.925270 0.300071 -0.531444 2.140414 -0.271693 2.311928 -0.000001 9 H 0.570444 6.708391 1.516998 0.115073 1.819217 0.15676118E+02 0.17924414E+03 2.313447 2.195857 -1.478587 2.137625 0.995979 4.122189 11.831670 0.464407 1.153456 -0.739097 0.020603 0.031783 0.021357 0.043483 0.007673 0.015358 0.002385 -0.006412 -0.009755 -0.018379 0.001110 0.017269 2.347937 2.259981 0.354134 0.454967 2.659611 0.328972 2.124219 -0.000002 10 H -0.170836 -1.483647 9.251096 0.371891 1.044170 0.76769874E+01 0.74800646E+02 1.765700 1.673444 -1.507210 2.282721 0.996879 2.723648 7.665143 0.459545 1.367927 -0.695290 -0.037015 0.026784 -0.006047 0.046088 -0.021932 -0.002403 -0.013752 0.000003 0.001979 -0.027182 0.002542 0.024639 1.802801 2.235181 -0.355681 0.051085 1.714707 -0.129232 1.458514 -0.000003 11 H 1.268618 4.827163 7.203165 0.137139 1.624989 0.13369677E+02 0.14689325E+03 2.158670 2.039586 -1.322394 2.224478 0.995233 3.796667 10.678426 0.477783 1.166794 -0.737053 -0.019801 0.026287 0.034988 0.048034 -0.007055 -0.009256 0.010216 0.013109 0.004661 -0.014079 -0.004620 0.018698 2.206632 2.168621 -0.232172 -0.344096 2.046191 0.545292 2.405086 -0.000002 12 H 4.058067 2.300158 3.968511 0.152951 1.553654 0.12514399E+02 0.13598000E+03 2.156107 2.021523 -1.247528 2.283285 0.994894 3.664788 10.434236 0.460323 1.224556 -0.724254 0.028658 -0.024478 -0.030918 0.048748 -0.005911 -0.007058 0.013342 0.018717 0.007840 -0.018999 0.000294 0.018705 2.214823 2.154093 -0.292119 -0.395779 2.099238 0.577746 2.391139 -0.000001 13 H 5.718873 4.953405 5.543746 0.368059 1.071693 0.79432935E+01 0.77493288E+02 1.742643 1.659532 -1.507228 2.270386 0.997425 2.725621 7.495635 0.482881 1.300176 -0.709307 0.027603 0.035291 0.003865 0.044970 0.011292 -0.004883 -0.002481 0.008616 -0.075802 -0.025870 0.000568 0.025302 1.766064 1.719829 0.393028 0.012545 2.006624 0.169530 1.571740 -0.000003 14 H -0.587609 3.763550 6.341731 0.367395 0.901243 0.62233182E+01 0.56967361E+02 1.541818 1.461837 -1.282656 2.392082 0.998420 2.472531 6.529057 0.519630 1.287678 -0.712932 -0.035386 0.018867 0.024813 0.047157 -0.004060 -0.010856 0.014478 0.026274 -0.015747 -0.023020 -0.000313 0.023332 1.568375 1.715155 -0.204813 -0.322802 1.392800 0.232163 1.597170 -0.000000 15 C 4.053999 3.783289 5.520179 0.286760 33.160426 0.38529941E+03 0.87776294E+04 9.167948 6.724389 -0.128757 1.968683 0.999463 25.600204 72.141212 0.610926 0.440087 -1.050956 0.102097 -0.017774 0.004998 0.103753 -0.016922 0.000982 0.005177 0.104380 -0.099497 -0.041580 -0.029869 0.071448 10.961558 12.039789 2.663406 0.878501 9.342358 5.205492 11.502526 -0.000005 16 C 1.882447 4.291934 6.488344 -0.223495 41.718776 0.54222318E+03 0.13443017E+05 10.280400 7.680854 0.003261 1.943824 0.999746 31.986965 93.782718 0.605502 0.408011 -1.071904 0.060049 0.015546 0.028363 0.068205 -0.024977 -0.007626 -0.010032 -0.020813 0.026343 -0.034731 0.010725 0.024006 12.192802 13.735194 3.278098 3.018992 10.120149 5.845682 12.723064 -0.000007 17 C 3.859873 5.420942 7.466932 0.599798 26.533529 0.27040113E+03 0.57152211E+04 8.305489 5.851825 -0.193882 1.983195 0.999228 22.981206 65.205662 0.610206 0.474904 -1.017243 0.000235 -0.008754 0.053290 0.054005 -0.015879 -0.031259 -0.089139 -0.011402 0.031048 -0.096655 0.000566 0.096089 10.677266 9.180744 1.875644 3.448615 9.933675 6.411501 12.917379 -0.000002 18 C 4.040090 10.184891 1.100501 0.276945 34.310497 0.39536259E+03 0.90711854E+04 9.389808 6.803878 -0.150203 1.955965 0.999436 25.995132 73.675822 0.607979 0.439085 -1.050852 0.048693 -0.034775 0.073439 0.094729 -0.025783 0.044078 -0.035889 0.009423 0.069664 -0.038427 -0.037486 0.075913 11.458860 17.949292 -0.298035 -0.625389 6.994264 -3.102930 9.433026 -0.000001 19 C 2.457034 -3.011532 10.435667 -0.190740 42.547360 0.54008873E+03 0.13401935E+05 10.541185 7.711488 -0.067071 1.935822 0.999401 31.556133 93.127439 0.597807 0.412898 -1.066723 0.022669 -0.021494 0.024026 0.039410 0.015228 -0.003103 -0.002846 -0.037336 0.096412 -0.040213 0.007463 0.032751 12.872336 21.460738 -1.750255 1.014568 7.595551 -2.702319 9.560720 -0.000003 20 C 6.360409 -1.243638 11.240223 0.588366 26.358350 0.27039106E+03 0.57305719E+04 8.375821 5.917878 -0.086237 2.032448 0.998810 22.928622 65.728278 0.595017 0.485703 -1.008784 -0.000797 -0.057945 -0.030498 0.065486 0.033351 -0.044537 -0.008406 0.141403 -0.171996 -0.069113 -0.049395 0.118508 10.924994 7.634066 -2.465082 2.222419 18.221612 0.933713 6.919304 -0.000002 21 C 9.753270 3.858732 0.050306 -0.119476 47.223454 0.51237021E+03 0.12469107E+05 11.326114 7.505220 -0.052781 1.965127 0.998870 29.312110 83.925924 0.610493 0.412263 -1.073864 -0.037422 0.016804 -0.014915 0.043649 -0.012018 0.003984 -0.018997 0.032135 0.017440 -0.031036 0.006448 0.024588 15.394382 10.561559 -3.560588 3.383277 27.133696 0.959989 8.487892 -0.000004 22 C 0.143638 4.689516 0.868005 0.281951 34.012141 0.38804711E+03 0.88646956E+04 9.326312 6.737501 -0.141993 1.960285 0.999364 25.868124 73.232919 0.611199 0.438677 -1.050761 0.058875 -0.060470 0.045231 0.095753 -0.047044 0.026777 -0.036270 0.002260 -0.013757 -0.047148 -0.027373 0.074521 11.433542 9.273196 -2.049617 3.813965 17.061430 -0.188908 7.965998 -0.000002 23 C 5.105873 0.869223 10.628960 -0.194605 44.822426 0.53767674E+03 0.13319354E+05 10.886341 7.682999 -0.124583 1.912543 0.999529 31.680973 93.237534 0.600582 0.411691 -1.068129 0.027515 -0.028944 0.017133 0.043455 0.011728 0.013853 -0.010044 0.045488 0.053096 -0.037637 0.007857 0.029780 13.769796 10.495780 -4.089819 3.343263 22.966290 -1.165139 7.847318 -0.000003 24 C 6.486329 10.635417 0.539883 0.663153 23.704716 0.24042823E+03 0.49700113E+04 7.910316 5.661651 -0.240279 1.998215 0.998455 22.086892 63.439117 0.592655 0.499956 -0.997102 0.046360 0.009147 0.029490 0.055701 0.001217 -0.025550 -0.029782 -0.178887 -0.127649 -0.085098 -0.031396 0.116494 10.075180 17.731145 -0.172972 -0.175333 4.718433 0.128874 7.775961 -0.000002 25 C 5.012681 10.705092 0.204736 -0.121858 45.096379 0.50742899E+03 0.12320062E+05 10.995109 7.479092 -0.035774 1.976718 0.998588 29.102900 83.253689 0.610260 0.413384 -1.073040 -0.012646 0.031345 -0.027420 0.043523 -0.010059 0.018227 -0.000608 -0.020977 0.066261 -0.030982 0.001715 0.029266 14.607803 26.403446 -0.218182 0.251547 7.393226 -2.656368 10.026737 -0.000004 26 C 3.268926 4.496709 6.468969 -0.122577 44.654806 0.50303334E+03 0.12198254E+05 10.894163 7.458864 -0.123382 1.947523 0.998722 29.225549 83.809633 0.609011 0.414744 -1.071153 -0.051870 -0.021751 0.021151 0.060091 -0.001482 0.016089 -0.010848 0.016523 -0.039577 -0.024408 0.000770 0.023637 14.216551 13.339457 3.484467 3.557761 12.060238 8.560969 17.249956 -0.000006 27 C 1.272521 3.388516 5.606515 0.281064 32.931203 0.38555392E+03 0.87898048E+04 9.121882 6.724131 -0.104832 1.974065 0.999475 25.716576 72.628359 0.610933 0.439763 -1.050560 -0.091615 -0.035532 -0.012613 0.099070 0.023634 0.028205 0.004793 0.082016 -0.080284 -0.037214 -0.031962 0.069176 10.854834 11.989424 1.673300 0.843286 8.914231 5.246299 11.660848 -0.000005 28 C 3.447491 2.840810 4.682312 -0.189735 40.281319 0.50751823E+03 0.12366448E+05 10.067310 7.430855 0.062140 1.979758 0.999726 30.774259 89.217888 0.616106 0.407997 -1.072762 -0.034064 -0.032888 0.003515 0.047480 -0.016952 -0.005516 -0.017739 0.041540 0.013530 -0.037306 0.012709 0.024597 11.993414 13.630572 3.205797 2.653647 10.356194 5.780153 11.993476 -0.000006 29 C 1.431798 1.716741 3.744739 0.620063 25.767905 0.26224838E+03 0.55122045E+04 8.230816 5.817841 -0.270676 1.970155 0.998657 22.618620 64.439365 0.602076 0.483996 -1.010307 0.002452 -0.002409 -0.039980 0.040128 -0.010994 -0.065115 -0.072963 0.021864 0.121809 -0.100998 -0.007724 0.108723 10.508323 8.949718 1.659266 3.695221 10.713472 6.091697 11.861779 -0.000002 30 C 1.081316 -2.757500 10.235463 0.279263 34.367125 0.39332131E+03 0.90104221E+04 9.420961 6.794689 -0.158492 1.956859 0.999500 25.836256 73.109159 0.607415 0.440173 -1.050465 -0.011091 0.047566 -0.085948 0.098856 0.000771 0.013507 -0.043335 -0.004684 0.149967 -0.045327 -0.026324 0.071651 11.580019 18.774762 -0.946702 0.054887 7.312116 -3.015331 8.653179 -0.000001 31 C 2.653317 10.395306 0.875823 -0.233867 43.526751 0.57825007E+03 0.14592512E+05 10.627278 7.951447 -0.076066 1.912198 0.999694 32.854618 97.705141 0.591948 0.410023 -1.068836 -0.035837 0.042202 -0.030735 0.063325 0.017400 -0.016869 0.016643 -0.026474 0.058703 -0.040264 0.009604 0.030660 12.790880 20.999525 -1.770396 1.170949 7.630935 -2.751315 9.742181 -0.000004 32 C -1.223504 8.217129 0.157603 0.676026 24.369683 0.25445362E+03 0.53186329E+04 7.995591 5.791603 -0.295219 1.973701 0.998574 22.142799 63.313989 0.592781 0.494334 -1.003007 0.011028 0.070565 0.009223 0.072015 0.007276 -0.021640 -0.007105 0.178693 -0.144261 -0.067858 -0.048747 0.116604 10.104432 5.124674 -1.420955 1.273313 16.940840 0.039653 8.247781 -0.000002 33 C 9.333308 6.711090 0.131657 -0.134699 46.317732 0.52279825E+03 0.12783678E+05 11.138720 7.564214 -0.074367 1.953471 0.998903 29.608037 84.900528 0.610323 0.410416 -1.075360 0.049719 -0.021630 0.029702 0.061822 -0.007011 -0.022411 -0.014285 0.008554 0.086488 -0.032536 -0.008291 0.040827 14.906945 9.786732 -2.826290 3.299829 26.698048 -0.514977 8.236053 -0.000003 34 C 4.875205 2.260115 10.672468 0.282285 33.871260 0.38643945E+03 0.88118139E+04 9.311946 6.720323 -0.104677 1.974102 0.999404 25.722770 72.566342 0.612904 0.438258 -1.051846 -0.068744 0.023076 -0.066224 0.098203 -0.012710 0.053414 -0.019090 0.036415 0.073692 -0.040270 -0.034150 0.074420 11.499235 9.362280 -2.575653 3.224496 18.098036 -0.432811 7.037389 -0.000001 35 C -0.075196 6.091612 0.903582 -0.236658 45.376478 0.57021946E+03 0.14327503E+05 10.885022 7.874057 -0.044038 1.919286 0.999728 32.833295 97.161043 0.597849 0.407743 -1.071232 -0.043530 0.040787 -0.025301 0.064796 0.023491 0.004621 0.008278 0.010810 0.042060 -0.031411 0.006852 0.024559 13.513723 10.126377 -3.968962 3.479644 22.282457 -1.637261 8.132334 -0.000004 36 C -1.378716 -3.265058 10.769454 0.572063 25.808993 0.26375713E+03 0.55643493E+04 8.248958 5.849773 -0.198177 1.991964 0.998496 23.113809 66.456839 0.596748 0.486525 -1.006730 -0.044460 0.026249 -0.041146 0.066021 -0.036542 -0.017430 0.023085 -0.140918 -0.104393 -0.066731 -0.035227 0.101958 10.627574 18.988930 -0.671517 -0.183689 4.901300 0.393520 7.992493 -0.000003 37 C 0.096080 -3.309492 11.112532 -0.117992 44.654240 0.51578926E+03 0.12569959E+05 10.875261 7.519458 0.035195 1.991246 0.999139 29.371309 84.083629 0.611382 0.411085 -1.074909 0.007112 -0.033332 0.040175 0.052684 -0.010401 0.019254 0.028119 -0.029979 0.074920 -0.042929 -0.002616 0.045545 14.355283 26.032806 -0.459435 0.851397 7.258857 -2.555395 9.774185 -0.000004 38 C 2.061955 2.652158 4.697721 -0.097607 43.390999 0.47827583E+03 0.11458801E+05 10.750111 7.304268 -0.114186 1.963605 0.998301 28.476087 81.315544 0.611138 0.418318 -1.068269 0.040141 0.001688 0.000580 0.040180 0.000259 0.014058 -0.017715 0.032509 -0.019213 -0.029581 0.002535 0.027046 14.007453 13.567864 3.446532 3.464381 12.283515 8.327482 16.170979 -0.000005 39 O 8.379625 -0.156857 1.743602 -0.687111 34.334848 0.57029741E+03 0.13944238E+05 8.378418 7.377031 0.308049 2.120161 0.997316 29.340035 78.345388 0.700035 0.357843 -1.137384 -0.083387 -0.006341 -0.052491 0.098736 0.012755 0.033444 0.009112 -0.088100 0.023154 -0.064170 0.015933 0.048237 9.141060 11.261716 0.906440 2.488360 5.591650 0.430541 10.569812 -0.000005 40 O 3.830887 7.028225 11.048290 -0.667027 51.615167 0.79593386E+03 0.21181921E+05 11.232883 8.880769 -0.226367 1.933333 0.997421 30.847601 86.324693 0.619387 0.371583 -1.125163 -0.023531 0.031320 0.065939 0.076699 -0.014559 -0.048126 -0.017609 -0.119202 -0.218074 -0.104627 0.006017 0.098610 13.906830 19.811194 -1.000755 -6.094282 10.418562 1.082112 11.490733 -0.000002 41 O 5.840875 -1.843525 10.232290 -0.670320 40.598491 0.64820513E+03 0.16382769E+05 9.531419 7.946725 0.083129 2.039067 0.997426 30.037418 81.840770 0.663340 0.365338 -1.130258 -0.037595 0.015972 0.123944 0.130501 0.048610 -0.015023 0.020356 0.031892 -0.035032 -0.058879 0.001881 0.056998 11.316286 8.414961 2.260976 2.012433 16.154265 4.191568 9.379631 -0.000005 42 O 0.413490 1.750829 0.671200 -0.489161 40.215844 0.59316626E+03 0.14685814E+05 9.590066 7.686426 -0.141268 2.015422 0.996161 27.488573 74.508597 0.662340 0.373511 -1.122264 0.067498 -0.013721 -0.110109 0.129878 -0.053631 -0.015376 -0.003269 0.044041 -0.074660 -0.050663 -0.021012 0.071675 11.696955 11.354129 -5.930380 2.313734 15.030474 -1.269746 8.706264 -0.000004 43 O 5.105436 5.422316 7.740442 -0.662989 34.723698 0.54774130E+03 0.13232081E+05 8.424728 7.189417 0.305611 2.120739 0.998023 28.884424 76.170962 0.716490 0.353870 -1.142822 -0.007345 -0.109825 0.014838 0.111066 0.009447 0.040178 -0.048053 0.082816 -0.064708 -0.083252 0.011996 0.071257 9.518343 10.928533 1.157752 3.048533 6.982348 2.528127 10.644149 -0.000006 44 O 3.171430 6.282086 8.128728 -0.671682 36.672428 0.55770800E+03 0.13538159E+05 8.774904 7.273114 0.409396 2.153728 0.998107 29.064109 76.912579 0.709395 0.355685 -1.140988 -0.063979 -0.063925 -0.015237 0.091717 -0.033691 -0.043625 0.007234 -0.091117 0.031916 -0.079610 0.017495 0.062115 10.191036 8.026998 -1.356810 -0.494331 10.848904 5.527903 11.697206 -0.000004 45 O 1.184876 4.128018 1.613192 -0.435657 26.153186 0.38303604E+03 0.84649731E+04 6.857705 5.886358 0.500311 2.245692 0.998663 25.278897 63.840573 0.817025 0.339223 -1.154519 -0.092995 0.009993 -0.044453 0.103557 0.004012 0.131935 0.013999 0.033069 -0.035478 -0.128261 -0.011095 0.139357 7.451535 7.770511 -1.086228 3.466870 7.196352 -0.771889 7.387742 -0.000004 46 O 4.459892 9.435683 2.204741 -0.457208 24.302444 0.35346116E+03 0.76475444E+04 6.435014 5.581147 0.508225 2.233684 0.999296 25.437330 63.333823 0.856622 0.330473 -1.163374 -0.016969 0.079654 -0.082123 0.115658 0.022991 -0.047394 -0.132922 0.065631 0.198612 -0.148501 -0.016676 0.165177 6.776683 6.424876 0.108922 -0.367660 5.979815 -2.789546 7.925358 -0.000004 47 O 5.420679 4.011584 5.331985 -0.459293 22.739399 0.32452167E+03 0.68663615E+04 6.099941 5.291248 0.587156 2.266672 0.999312 25.021370 61.410888 0.894786 0.323522 -1.170713 -0.091839 -0.034037 0.044994 0.107784 0.105841 -0.010913 0.026943 0.057111 -0.380064 -0.135668 -0.037503 0.173171 6.433559 8.975620 1.817827 -0.273569 5.721106 0.661808 4.603950 -0.000003 48 O -3.267296 7.568287 9.561770 -0.738330 36.210785 0.61482478E+03 0.15319596E+05 8.639504 7.629285 0.317860 2.097133 0.998422 30.593881 82.493469 0.692409 0.355016 -1.139537 0.078410 -0.016332 0.077864 0.111703 -0.008914 0.030838 0.032605 -0.079624 0.042656 -0.064592 0.005819 0.058773 9.443919 11.380215 1.432901 2.442701 5.964169 0.757734 10.987373 -0.000007 49 O 1.256025 0.303948 0.249491 -0.554079 49.125290 0.69120444E+03 0.17771587E+05 10.850849 8.220850 -0.174341 1.968330 0.997857 29.232461 80.618476 0.649723 0.366655 -1.128017 0.015578 0.105917 -0.064218 0.124840 -0.029149 -0.047969 0.016898 -0.126047 -0.228255 -0.104884 -0.006713 0.111597 13.855521 20.015721 -3.607059 -5.818301 11.059729 1.824347 10.491112 -0.000001 50 O -1.041473 8.813102 1.285409 -0.705554 40.976188 0.64268572E+03 0.16187220E+05 9.520566 7.869832 0.230342 2.079152 0.997762 30.328131 82.135566 0.672929 0.361380 -1.134837 0.016045 -0.056521 -0.085158 0.103460 0.007268 -0.010197 0.042098 0.094772 -0.034911 -0.072395 0.017615 0.054779 11.230629 6.571587 0.401950 0.811862 16.508482 5.173978 10.611817 -0.000004 51 O 5.286414 5.209677 10.379243 -0.631532 41.246641 0.66192162E+03 0.16771170E+05 9.588450 8.050261 0.030324 2.040488 0.996298 29.187475 78.913705 0.658422 0.367151 -1.131962 0.016041 -0.025534 0.043762 0.053145 -0.012222 -0.013983 -0.017770 0.122260 0.073132 -0.078114 0.022719 0.055395 11.012922 7.196841 -2.056851 2.401308 13.964247 -4.146513 11.877679 -0.000005 52 O 0.220890 1.871145 3.373449 -0.633442 34.755700 0.56251068E+03 0.13709521E+05 8.534859 7.379392 0.179434 2.090200 0.997580 28.721905 76.623439 0.692266 0.363029 -1.133063 0.009116 0.101628 0.018219 0.103650 -0.001513 0.021752 -0.042133 0.103307 0.005330 -0.076181 0.014249 0.061932 9.597942 10.796929 0.795974 3.547607 7.607712 2.291150 10.389183 -0.000007 53 O 2.023897 0.689042 3.245192 -0.686701 36.430524 0.56542671E+03 0.13779059E+05 8.724060 7.323030 0.427252 2.155878 0.998030 29.341309 77.913430 0.706686 0.355661 -1.140486 0.066481 0.070652 0.002559 0.097047 -0.018783 -0.054204 0.007928 -0.095656 0.047689 -0.086236 0.027204 0.059032 9.943413 7.908758 -1.533927 -0.139075 11.726041 4.888132 10.195442 -0.000003 54 O 3.778216 2.746423 9.951868 -0.467893 24.790194 0.35869134E+03 0.77907137E+04 6.563881 5.618657 0.689031 2.299525 0.999353 25.364983 63.314346 0.854426 0.330047 -1.163532 0.105393 -0.029548 0.037909 0.115836 -0.126672 0.058615 -0.004660 -0.051238 -0.186451 -0.128067 -0.039675 0.167743 7.178341 7.409806 -2.860088 2.163114 8.427878 -1.267033 5.697338 -0.000002 55 O 0.744351 -1.907177 9.176770 -0.474153 23.764614 0.34702584E+03 0.74792521E+04 6.322846 5.502889 0.520841 2.236129 0.999279 25.562032 63.669804 0.868478 0.327228 -1.165412 0.018994 -0.082339 0.079983 0.116352 -0.117267 0.035463 -0.093560 0.055417 -0.090646 -0.138018 -0.035530 0.173548 6.638732 7.222560 -1.683721 0.959030 6.216566 -2.226658 6.477070 -0.000002 56 O -0.112689 3.192504 5.651836 -0.440520 23.526204 0.33519786E+03 0.71450609E+04 6.285036 5.426767 0.599041 2.274480 0.999354 24.873078 61.139058 0.872146 0.329467 -1.166181 0.094422 0.006029 -0.030652 0.099456 -0.029539 -0.068592 0.082992 0.212298 -0.118206 -0.150474 -0.013731 0.164205 6.652179 9.530034 -0.040983 -1.228286 4.623967 1.070474 5.802538 -0.000006 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is -0.000177 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= 88175 The rms potential error without charges in kcal/mol is= 9.93021 The rms potential error with partial charges in kcal/mol is= 1.79951 The RRMSE value at monopole order= 0.18122 The rms potential error with partial charges and cloud penetration in kcal/mol is= 1.78586 The RRMSE value at monopole order with cloud penetration is= 0.17984 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.57874 The RRMSE value at dipole order= 0.05828 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.57197 The RRMSE value at dipole order with cloud penetration= 0.05760 ****************************************************** 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.