36 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 6.113900 0.000000 0.000000 }, { 2.298452 9.714804 0.000000 }, { 2.107504 4.456363 12.474287 }] Sm 6.906068 6.845798 2.450075 1.934380 Sm 3.613788 7.325369 10.024212 1.934380 H 2.146854 0.611089 0.361754 0.115213 H 6.369785 5.975266 7.866285 0.103284 H 8.373002 13.560078 12.112533 0.115213 H 4.150071 8.195901 4.608002 0.103284 C 3.809676 8.078871 1.751390 0.604696 C 3.012049 9.002479 0.853241 0.081040 C 1.264413 0.372336 0.188362 0.093641 C 7.606127 5.684199 5.482449 0.568393 C 6.367362 6.419370 5.897843 0.103116 C 5.900268 6.441218 7.212633 0.088134 C 1.628468 4.429711 0.415394 0.504261 C 6.710180 6.092296 10.722897 0.604696 C 7.507807 5.168688 11.621046 0.081040 C 9.255443 13.798831 12.285925 0.093641 C 2.913729 8.486968 6.991838 0.568393 C 4.152494 7.751797 6.576444 0.103116 C 4.619588 7.729949 5.261654 0.088134 C 8.891388 9.741456 12.058893 0.504261 N 7.842882 8.643708 0.681096 -0.277297 N 5.716416 7.062479 4.916117 -0.333044 N 2.676974 5.527459 11.793191 -0.277296 N 4.803440 7.108688 7.558170 -0.333044 O 3.187963 7.152445 2.299011 -0.592826 O 5.041694 8.298586 1.882370 -0.635559 O 1.799690 5.713465 4.269948 -0.647624 O 2.151185 5.096393 6.360639 -0.547948 O 1.773127 4.759768 1.616668 -0.553913 O 4.280113 7.917738 12.308379 -0.607948 O 7.331893 7.018722 10.175276 -0.592826 O 5.478162 5.872581 10.591917 -0.635559 O 8.720166 8.457702 8.204339 -0.647624 O 8.368671 9.074774 6.113648 -0.547948 O 8.746729 9.411399 10.857619 -0.553913 O 6.239743 6.253429 0.165908 -0.607948 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 Sm 6.906068 6.845798 2.450075 1.934380 151.294723 0.36905422E+04 0.13212671E+06 18.667829 16.388861 2.607094 2.463670 0.999033 85.054209 207.842798 0.626855 0.272922 -1.325747 0.008635 -0.049226 0.015413 0.052301 0.121791 0.109140 0.072519 -0.103365 -0.780319 -0.295119 0.005803 0.289316 21.059142 20.948690 -0.859799 -1.939474 15.255945 0.304161 26.972791 0.000014 2 Sm 3.613788 7.325369 10.024212 1.934380 151.294753 0.36905430E+04 0.13212675E+06 18.667832 16.388863 2.607094 2.463670 0.999033 85.054211 207.842810 0.626855 0.272922 -1.325747 -0.008635 0.049226 -0.015413 0.052301 0.121791 0.109140 0.072519 -0.103365 -0.780319 -0.295119 0.005803 0.289316 21.059145 20.948696 -0.859800 -1.939473 15.255948 0.304161 26.972792 0.000014 3 H 2.146854 0.611089 0.361754 0.115213 1.243083 0.87911058E+01 0.88517286E+02 1.921226 1.739820 -1.301723 2.272212 0.994320 3.626524 10.340641 0.471113 1.291208 -0.706115 0.039869 0.018523 0.012421 0.045683 0.007054 0.007614 0.002889 0.013300 -0.014232 -0.008171 -0.007188 0.015360 2.028566 2.846299 0.257426 0.132199 1.714025 -0.072809 1.525374 0.000003 4 H 6.369785 5.975266 7.866285 0.103284 1.339269 0.99693184E+01 0.10410158E+03 2.053267 1.879715 -1.373477 2.227544 0.993092 3.883754 11.461488 0.441331 1.329076 -0.697566 0.018931 -0.022300 0.031344 0.042873 -0.000850 0.007192 -0.012063 -0.015075 0.017614 -0.014124 -0.004384 0.018508 2.138843 2.020623 -0.338593 0.468226 1.797118 -0.440468 2.598787 0.000004 5 H 8.373002 13.560078 12.112533 0.115213 1.243082 0.87911041E+01 0.88517267E+02 1.921226 1.739820 -1.301722 2.272212 0.994320 3.626524 10.340642 0.471113 1.291208 -0.706115 -0.039869 -0.018523 -0.012421 0.045683 0.007054 0.007614 0.002889 0.013300 -0.014232 -0.008171 -0.007188 0.015360 2.028566 2.846299 0.257426 0.132199 1.714025 -0.072809 1.525374 0.000003 6 H 4.150071 8.195901 4.608002 0.103284 1.339268 0.99693119E+01 0.10410148E+03 2.053265 1.879714 -1.373477 2.227544 0.993092 3.883752 11.461476 0.441331 1.329075 -0.697566 -0.018931 0.022300 -0.031344 0.042873 -0.000850 0.007192 -0.012063 -0.015075 0.017614 -0.014124 -0.004384 0.018508 2.138841 2.020621 -0.338593 0.468226 1.797117 -0.440467 2.598785 0.000004 7 C 3.809676 8.078871 1.751390 0.604696 24.068372 0.24462294E+03 0.50391522E+04 7.656282 5.552099 0.001130 2.062678 0.999362 22.119090 61.824702 0.629212 0.472551 -1.019178 0.059558 -0.050099 0.037304 0.086305 -0.007777 -0.019407 0.091457 -0.093750 0.187171 -0.081235 -0.054086 0.135321 9.109101 11.877976 0.047424 1.305946 8.057431 -3.306065 7.391896 0.000005 8 C 3.012049 9.002479 0.853241 0.081040 33.074627 0.37478057E+03 0.84109817E+04 8.914382 6.430991 0.225097 2.097525 0.999020 25.272145 68.846509 0.659518 0.413819 -1.075896 -0.055713 0.007604 -0.037757 0.067730 -0.018144 -0.010341 0.079620 -0.021394 0.075590 -0.070277 -0.025376 0.095652 10.856774 12.081912 -0.566422 2.651185 11.418079 -5.282936 9.070332 0.000006 9 C 1.264413 0.372336 0.188362 0.093641 27.076733 0.31010015E+03 0.67196195E+04 7.918802 5.935541 0.003452 2.033926 0.999236 25.295468 70.488469 0.663458 0.426040 -1.055039 -0.035759 0.039818 -0.024204 0.058737 -0.024946 -0.019315 0.091877 -0.027369 0.052996 -0.081322 -0.029327 0.110648 9.209552 10.733507 0.573903 1.567998 9.596779 -3.779731 7.298371 0.000008 10 C 7.606127 5.684199 5.482449 0.568393 23.961492 0.26110482E+03 0.54754107E+04 7.652318 5.753733 -0.231079 1.974511 0.998969 22.966242 65.090589 0.614311 0.475462 -1.016064 0.067879 -0.051500 -0.048600 0.098091 0.075698 -0.007366 0.043874 -0.067059 -0.217212 -0.095811 -0.028779 0.124590 8.783048 9.525467 -2.676077 -1.006199 5.834873 -0.298676 10.988803 0.000003 11 C 6.367362 6.419370 5.897843 0.103116 33.139248 0.40605539E+03 0.93926727E+04 9.231001 6.903939 -0.191592 1.960461 0.999115 26.429892 75.575337 0.601537 0.440190 -1.048650 -0.060543 0.045608 -0.014744 0.077220 0.058798 0.030023 0.023203 -0.064236 -0.168369 -0.069964 -0.032985 0.102950 10.868402 13.485424 -4.197889 -2.767206 6.823218 0.398641 12.296563 0.000001 12 C 5.900268 6.441218 7.212633 0.088134 27.663637 0.34007502E+03 0.76058135E+04 8.260338 6.373812 -0.270293 1.939352 0.997931 26.682340 77.675161 0.611336 0.447976 -1.033017 -0.044179 0.035400 0.005584 0.056887 0.072026 0.045244 0.003659 -0.092973 -0.178131 -0.097268 -0.021776 0.119044 9.360141 10.621310 -3.072046 -1.210555 5.958637 -0.499053 11.500477 0.000005 13 C 1.628468 4.429711 0.415394 0.504261 23.968450 0.26995681E+03 0.56613517E+04 7.417134 5.709925 0.130679 2.086557 0.999373 22.899586 63.171657 0.644885 0.452895 -1.037043 0.102375 -0.087448 0.078791 0.156000 0.109183 -0.037056 -0.053682 0.068074 -0.223753 -0.105376 -0.062109 0.167485 8.396245 5.796274 -2.229693 0.297150 9.633878 3.282673 9.758583 0.000006 14 C 6.710180 6.092296 10.722897 0.604696 24.068375 0.24462298E+03 0.50391531E+04 7.656283 5.552100 0.001130 2.062678 0.999362 22.119093 61.824715 0.629212 0.472551 -1.019178 -0.059558 0.050099 -0.037304 0.086305 -0.007777 -0.019407 0.091457 -0.093750 0.187171 -0.081235 -0.054086 0.135321 9.109102 11.877977 0.047424 1.305946 8.057432 -3.306066 7.391897 0.000005 15 C 7.507807 5.168688 11.621046 0.081040 33.074631 0.37478061E+03 0.84109829E+04 8.914383 6.430992 0.225097 2.097525 0.999020 25.272146 68.846516 0.659518 0.413819 -1.075896 0.055713 -0.007604 0.037757 0.067730 -0.018144 -0.010341 0.079620 -0.021394 0.075589 -0.070277 -0.025376 0.095652 10.856776 12.081914 -0.566422 2.651186 11.418081 -5.282937 9.070333 0.000006 16 C 9.255443 13.798831 12.285925 0.093641 27.076735 0.31010018E+03 0.67196202E+04 7.918802 5.935541 0.003452 2.033926 0.999236 25.295469 70.488474 0.663458 0.426040 -1.055039 0.035759 -0.039818 0.024204 0.058737 -0.024946 -0.019315 0.091877 -0.027369 0.052996 -0.081322 -0.029327 0.110648 9.209553 10.733508 0.573903 1.567998 9.596780 -3.779732 7.298371 0.000008 17 C 2.913729 8.486968 6.991838 0.568393 23.961495 0.26110485E+03 0.54754117E+04 7.652319 5.753733 -0.231079 1.974511 0.998969 22.966246 65.090606 0.614311 0.475462 -1.016064 -0.067879 0.051500 0.048600 0.098091 0.075698 -0.007366 0.043874 -0.067059 -0.217212 -0.095811 -0.028779 0.124590 8.783049 9.525468 -2.676077 -1.006199 5.834874 -0.298676 10.988804 0.000003 18 C 4.152494 7.751797 6.576444 0.103116 33.139242 0.40605530E+03 0.93926696E+04 9.230999 6.903938 -0.191592 1.960461 0.999115 26.429888 75.575317 0.601537 0.440190 -1.048650 0.060543 -0.045608 0.014744 0.077220 0.058798 0.030023 0.023203 -0.064236 -0.168369 -0.069964 -0.032985 0.102950 10.868400 13.485423 -4.197888 -2.767205 6.823217 0.398641 12.296559 0.000001 19 C 4.619588 7.729949 5.261654 0.088134 27.663623 0.34007483E+03 0.76058077E+04 8.260334 6.373809 -0.270292 1.939352 0.997931 26.682331 77.675113 0.611337 0.447976 -1.033017 0.044179 -0.035400 -0.005584 0.056887 0.072026 0.045244 0.003659 -0.092973 -0.178131 -0.097268 -0.021776 0.119044 9.360136 10.621304 -3.072044 -1.210554 5.958634 -0.499053 11.500471 0.000005 20 C 8.891388 9.741456 12.058893 0.504261 23.968447 0.26995676E+03 0.56613505E+04 7.417134 5.709925 0.130678 2.086557 0.999373 22.899585 63.171658 0.644885 0.452895 -1.037042 -0.102375 0.087448 -0.078791 0.156000 0.109183 -0.037056 -0.053682 0.068074 -0.223753 -0.105376 -0.062109 0.167485 8.396245 5.796274 -2.229693 0.297150 9.633878 3.282673 9.758583 0.000006 21 N 7.842882 8.643708 0.681096 -0.277297 38.927997 0.51697176E+03 0.12414601E+05 9.448897 7.275856 0.324837 2.105533 0.999685 28.305490 76.516979 0.664213 0.384001 -1.110237 0.072540 0.147500 -0.138293 0.214809 -0.072531 0.040503 0.120548 0.088985 0.040663 -0.175463 0.066280 0.109183 11.006450 14.436951 -0.477412 3.475960 9.634270 -3.605668 8.948130 0.000006 22 N 5.716416 7.062479 4.916117 -0.333044 40.734571 0.57954430E+03 0.14370205E+05 9.780128 7.725967 0.363128 2.095452 0.999669 30.036062 83.445450 0.639557 0.386234 -1.104793 -0.091295 0.006084 0.227954 0.245632 0.015312 0.085006 0.004128 -0.045457 -0.492643 -0.192865 0.078510 0.114355 11.060446 14.555260 -4.810125 -0.276090 7.604587 -0.603686 11.021489 0.000004 23 N 2.676974 5.527459 11.793191 -0.277296 38.927991 0.51697166E+03 0.12414598E+05 9.448896 7.275855 0.324837 2.105533 0.999685 28.305487 76.516968 0.664213 0.384001 -1.110237 -0.072540 -0.147500 0.138293 0.214809 -0.072531 0.040503 0.120548 0.088985 0.040663 -0.175463 0.066280 0.109183 11.006449 14.436949 -0.477412 3.475959 9.634268 -3.605667 8.948129 0.000006 24 N 4.803440 7.108688 7.558170 -0.333044 40.734571 0.57954427E+03 0.14370204E+05 9.780128 7.725967 0.363128 2.095452 0.999669 30.036061 83.445448 0.639557 0.386234 -1.104793 0.091295 -0.006084 -0.227954 0.245632 0.015312 0.085006 0.004128 -0.045457 -0.492643 -0.192865 0.078510 0.114355 11.060446 14.555263 -4.810126 -0.276090 7.604588 -0.603685 11.021487 0.000004 25 O 3.187963 7.152445 2.299011 -0.592826 41.591401 0.61689084E+03 0.15383905E+05 9.647317 7.816306 0.168544 2.087534 0.997184 28.805576 77.702752 0.661335 0.371386 -1.126771 0.072623 -0.033411 0.004734 0.080080 0.048927 -0.056908 0.029088 -0.107137 0.089715 -0.115372 0.051699 0.063673 10.974212 12.002207 4.262936 -2.119655 11.035372 -3.632020 9.885058 0.000007 26 O 5.041694 8.298586 1.882370 -0.635559 40.587566 0.56941688E+03 0.13906026E+05 9.412150 7.427443 0.211325 2.100766 0.995324 28.820978 76.709351 0.690325 0.363312 -1.134001 -0.061210 0.016706 -0.008659 0.064037 0.014805 -0.021757 0.077348 0.040113 0.016798 -0.093091 0.022020 0.071071 10.955442 18.628385 -0.111918 0.859645 6.899512 -0.928389 7.338429 0.000010 27 O 1.799690 5.713465 4.269948 -0.647624 45.145826 0.63648270E+03 0.16028035E+05 10.206327 7.937085 0.055819 2.036237 0.996144 29.841587 81.404051 0.655308 0.371165 -1.124759 0.074259 -0.077121 0.068006 0.126834 0.060680 -0.029585 0.005256 -0.050481 0.141465 -0.094681 0.034440 0.060241 11.957476 8.418858 -0.272921 -3.051378 6.623737 -0.032663 20.829832 0.000007 28 O 2.151185 5.096393 6.360639 -0.547948 28.223918 0.43580757E+03 0.99422368E+04 7.205448 6.360883 0.715472 2.261262 0.999037 27.515867 70.491423 0.771162 0.348154 -1.147598 0.000180 -0.009527 -0.065726 0.066413 0.066311 0.073711 -0.026093 -0.068121 -0.077977 -0.122801 0.031937 0.090864 7.601835 7.822703 -1.743799 2.474706 6.519489 -1.920042 8.463313 0.000013 29 O 1.773127 4.759768 1.616668 -0.553913 34.109346 0.48750467E+03 0.11433040E+05 8.303907 6.808483 0.329932 2.147441 0.998217 27.549545 71.463594 0.732436 0.356577 -1.141226 0.067592 -0.074528 -0.018749 0.102345 0.076685 -0.024782 0.042476 -0.001462 0.101342 -0.109438 0.041572 0.067866 9.349298 5.517338 0.060775 0.550581 8.730688 4.573160 13.799868 0.000012 30 O 4.280113 7.917738 12.308379 -0.607948 37.813454 0.54618970E+03 0.13162639E+05 8.869728 7.195178 0.521042 2.191818 0.999188 28.429514 74.461945 0.715049 0.355444 -1.143515 0.023180 0.027823 0.106770 0.112744 0.036662 -0.063038 0.036985 -0.016524 -0.087643 -0.098872 0.041543 0.057329 10.204268 7.487841 -2.991718 -1.686464 13.928510 5.016741 9.196452 0.000007 31 O 7.331893 7.018722 10.175276 -0.592826 41.591416 0.61689107E+03 0.15383912E+05 9.647320 7.816308 0.168543 2.087534 0.997184 28.805579 77.702768 0.661335 0.371386 -1.126771 -0.072623 0.033411 -0.004734 0.080080 0.048927 -0.056908 0.029088 -0.107137 0.089715 -0.115372 0.051699 0.063673 10.974216 12.002212 4.262938 -2.119656 11.035375 -3.632021 9.885061 0.000007 32 O 5.478162 5.872581 10.591917 -0.635559 40.587582 0.56941713E+03 0.13906034E+05 9.412153 7.427445 0.211325 2.100766 0.995324 28.820981 76.709367 0.690325 0.363312 -1.134001 0.061210 -0.016706 0.008659 0.064037 0.014805 -0.021757 0.077348 0.040113 0.016798 -0.093091 0.022020 0.071071 10.955446 18.628393 -0.111919 0.859646 6.899514 -0.928390 7.338431 0.000011 33 O 8.720166 8.457702 8.204339 -0.647624 45.145892 0.63648378E+03 0.16028070E+05 10.206338 7.937093 0.055818 2.036236 0.996144 29.841604 81.404129 0.655308 0.371165 -1.124759 -0.074259 0.077121 -0.068006 0.126834 0.060680 -0.029585 0.005256 -0.050480 0.141466 -0.094681 0.034440 0.060241 11.957490 8.418868 -0.272922 -3.051381 6.623744 -0.032663 20.829857 0.000007 34 O 8.368671 9.074774 6.113648 -0.547948 28.223923 0.43580766E+03 0.99422392E+04 7.205449 6.360883 0.715471 2.261262 0.999037 27.515869 70.491431 0.771162 0.348154 -1.147598 -0.000180 0.009527 0.065726 0.066413 0.066311 0.073712 -0.026094 -0.068121 -0.077977 -0.122802 0.031938 0.090864 7.601836 7.822703 -1.743799 2.474707 6.519490 -1.920042 8.463315 0.000014 35 O 8.746729 9.411399 10.857619 -0.553913 34.109375 0.48750515E+03 0.11433054E+05 8.303913 6.808488 0.329931 2.147441 0.998217 27.549552 71.463627 0.732436 0.356577 -1.141226 -0.067591 0.074528 0.018749 0.102345 0.076685 -0.024782 0.042476 -0.001462 0.101342 -0.109438 0.041572 0.067866 9.349305 5.517341 0.060775 0.550581 8.730695 4.573165 13.799879 0.000013 36 O 6.239743 6.253429 0.165908 -0.607948 37.813468 0.54618990E+03 0.13162645E+05 8.869731 7.195180 0.521041 2.191818 0.999188 28.429517 74.461959 0.715049 0.355444 -1.143515 -0.023180 -0.027823 -0.106770 0.112744 0.036662 -0.063038 0.036985 -0.016524 -0.087643 -0.098872 0.041543 0.057329 10.204271 7.487843 -2.991719 -1.686465 13.928515 5.016744 9.196455 0.000007 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 0.000246 The total net atomic charge of the unit cell is -0.000001 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= 45366 The rms potential error without charges in kcal/mol is= 11.28530 The rms potential error with partial charges in kcal/mol is= 1.45573 The RRMSE value at monopole order= 0.12899 The rms potential error with partial charges and cloud penetration in kcal/mol is= 1.45565 The RRMSE value at monopole order with cloud penetration is= 0.12899 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.73322 The RRMSE value at dipole order= 0.06497 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.71981 The RRMSE value at dipole order with cloud penetration= 0.06378 ****************************************************** 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.