36 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 4.810500 0.000000 0.000000 }, { 0.000000 7.676200 0.000000 }, { 0.000000 0.000000 17.844800 }] Eu 4.667195 7.348810 5.157861 1.385302 Eu 4.667195 0.327390 12.686939 1.385312 Eu 4.667195 3.510710 3.764539 1.385306 Eu 4.667195 4.165490 14.080261 1.385312 C 2.299419 1.224354 4.946579 0.789932 C 0.466137 4.095253 8.372780 -0.093795 C 0.448820 4.571945 7.014791 0.669521 C 2.299419 6.451846 12.898221 0.789935 C 0.466137 3.580947 9.472020 -0.093673 C 0.448820 3.104255 10.830009 0.669511 C 2.299419 5.062454 3.975821 0.789939 C 0.466137 0.257153 0.549620 -0.093791 C 0.448820 0.733845 1.907609 0.669524 C 2.299419 2.613746 13.868979 0.789937 C 0.466137 7.419047 17.295180 -0.093682 C 0.448820 6.942355 15.937191 0.669514 O 1.120847 1.521423 4.270261 -0.565994 O 2.228705 0.132798 5.558298 -0.603465 O 0.337216 5.797066 6.878278 -0.505982 O 0.456516 3.680738 6.146820 -0.441626 O 3.386592 1.886042 4.951575 -0.633940 O 1.120847 6.154777 13.574539 -0.566004 O 2.228705 7.543402 12.286502 -0.603474 O 0.337216 1.879134 10.966522 -0.505987 O 0.456516 3.995462 11.697980 -0.441629 O 3.386592 5.790158 12.893225 -0.633944 O 1.120847 5.359523 4.652139 -0.566001 O 2.228705 3.970898 3.364102 -0.603474 O 0.337216 1.958966 2.044122 -0.505985 O 0.456516 7.518838 2.775580 -0.441631 O 3.386592 5.724142 3.970825 -0.633945 O 1.120847 2.316677 13.192661 -0.566000 O 2.228705 3.705302 14.480698 -0.603472 O 0.337216 5.717234 15.800678 -0.505984 O 0.456516 0.157362 15.069220 -0.441622 O 3.386592 1.952058 13.873975 -0.633945 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 Eu 4.667195 7.348810 5.157861 1.385302 208.549873 0.55667781E+04 0.22326527E+06 24.363973 21.213230 0.453262 1.848639 0.998728 92.085315 246.718892 0.503788 0.303138 -1.277532 0.028605 -0.032963 0.010335 0.044851 0.004987 0.015274 0.094574 -0.005271 0.393536 -0.101449 -0.069260 0.170710 27.472660 31.747040 -0.282701 -0.114881 32.443344 -3.106859 18.227596 0.027595 2 Eu 4.667195 0.327390 12.686939 1.385312 208.549155 0.55667499E+04 0.22326381E+06 24.363899 21.213160 0.453270 1.848642 0.998728 92.085135 246.718091 0.503790 0.303138 -1.277533 0.028609 0.032963 -0.010339 0.044855 -0.004987 -0.015275 0.094574 -0.005272 0.393534 -0.101449 -0.069260 0.170709 27.472598 31.746967 0.282704 0.114877 32.443297 -3.106861 18.227530 0.027580 3 Eu 4.667195 3.510710 3.764539 1.385306 208.549832 0.55667765E+04 0.22326517E+06 24.363960 21.213219 0.453271 1.848641 0.998728 92.085325 246.718835 0.503789 0.303138 -1.277532 0.028607 -0.032960 -0.010325 0.044848 0.004985 -0.015276 -0.094575 -0.005270 0.393535 -0.101451 -0.069259 0.170710 27.472648 31.747034 -0.282707 0.114882 32.443327 3.106863 18.227583 0.027600 4 Eu 4.667195 4.165490 14.080261 1.385312 208.549278 0.55667535E+04 0.22326400E+06 24.363907 21.213166 0.453273 1.848643 0.998728 92.085161 246.718182 0.503790 0.303138 -1.277533 0.028607 0.032960 0.010326 0.044848 -0.004986 0.015276 -0.094573 -0.005268 0.393538 -0.101450 -0.069259 0.170709 27.472607 31.746969 0.282715 -0.114878 32.443308 3.106867 18.227544 0.027578 5 C 2.299419 1.224354 4.946579 0.789932 19.994055 0.21088377E+03 0.42127731E+04 6.885812 5.234924 0.215797 2.140277 0.999927 21.095968 59.292701 0.629176 0.487314 -1.004921 -0.005846 0.019091 -0.002100 0.020076 -0.020691 -0.020873 0.054041 -0.046079 0.207056 -0.065476 -0.035617 0.101093 7.894928 10.747677 1.661085 1.267555 8.128208 -1.121128 4.808899 -0.013003 6 C 0.466137 4.095253 8.372780 -0.093795 65.622692 0.49113423E+03 0.11783875E+05 13.420953 7.366574 0.305837 2.058056 0.999896 29.293449 82.303270 0.616107 0.414345 -1.076391 -0.006037 0.034262 -0.057621 0.067309 -0.003214 0.000013 0.068861 -0.013393 -0.298789 -0.125640 0.042882 0.082758 18.027479 6.962490 -0.035974 0.113364 9.768307 -9.057089 37.351640 0.091447 7 C 0.448820 4.571945 7.014791 0.669521 23.803276 0.21892400E+03 0.43930913E+04 7.675090 5.314407 -0.147833 2.039430 0.998721 20.949915 58.085232 0.630931 0.483779 -1.011656 0.014854 0.013123 -0.034808 0.040056 0.017082 -0.010320 -0.014849 0.168071 -0.105102 -0.073278 -0.030993 0.104271 9.285102 4.256779 -0.139674 -0.128036 9.486568 -1.446382 14.111958 -0.010063 8 C 2.299419 6.451846 12.898221 0.789935 19.994080 0.21088396E+03 0.42127781E+04 6.885813 5.234923 0.215809 2.140280 0.999927 21.096007 59.292825 0.629177 0.487313 -1.004921 -0.005846 -0.019092 0.002101 0.020078 0.020690 0.020873 0.054041 -0.046079 0.207059 -0.065476 -0.035617 0.101093 7.894933 10.747683 -1.661086 -1.267555 8.128213 -1.121129 4.808902 -0.013004 9 C 0.466137 3.580947 9.472020 -0.093673 65.613552 0.49105971E+03 0.11781589E+05 13.419558 7.365858 0.306086 2.058156 0.999896 29.291558 82.295057 0.616159 0.414327 -1.076407 -0.006037 -0.034258 0.057616 0.067303 0.003217 -0.000013 0.068857 -0.013408 -0.298765 -0.125630 0.042871 0.082759 18.025580 6.961833 0.035971 -0.113354 9.767371 -9.056155 37.347535 0.091437 10 C 0.448820 3.104255 10.830009 0.669511 23.804034 0.21893183E+03 0.43932880E+04 7.675254 5.314502 -0.147861 2.039413 0.998721 20.950309 58.086599 0.630925 0.483780 -1.011656 0.014853 -0.013125 0.034813 0.040060 -0.017082 0.010320 -0.014850 0.168066 -0.105095 -0.073277 -0.030990 0.104267 9.285341 4.256859 0.139674 0.128041 9.486759 -1.446475 14.112406 -0.010063 11 C 2.299419 5.062454 3.975821 0.789939 19.994076 0.21088393E+03 0.42127787E+04 6.885827 5.234933 0.215798 2.140276 0.999927 21.096003 59.292894 0.629174 0.487315 -1.004920 -0.005846 0.019090 0.002101 0.020076 -0.020691 0.020875 -0.054043 -0.046081 0.207062 -0.065478 -0.035619 0.101097 7.894946 10.747705 1.661089 -1.267558 8.128224 1.121130 4.808908 -0.012999 12 C 0.466137 0.257153 0.549620 -0.093791 65.622601 0.49113343E+03 0.11783848E+05 13.420922 7.366556 0.305855 2.058061 0.999896 29.293462 82.303202 0.616109 0.414344 -1.076392 -0.006037 0.034264 0.057623 0.067311 -0.003215 -0.000012 -0.068857 -0.013378 -0.298797 -0.125641 0.042891 0.082750 18.027436 6.962474 -0.035974 -0.113364 9.768288 9.057072 37.351545 0.091443 13 C 0.448820 0.733845 1.907609 0.669524 23.803250 0.21892357E+03 0.43930815E+04 7.675092 5.314407 -0.147834 2.039430 0.998721 20.949897 58.085217 0.630930 0.483781 -1.011655 0.014854 0.013123 0.034808 0.040055 0.017082 0.010320 0.014849 0.168075 -0.105104 -0.073279 -0.030994 0.104273 9.285106 4.256780 -0.139674 0.128036 9.486573 1.446385 14.111965 -0.010063 14 C 2.299419 2.613746 13.868979 0.789937 19.994065 0.21088380E+03 0.42127741E+04 6.885812 5.234922 0.215808 2.140280 0.999927 21.095994 59.292790 0.629177 0.487314 -1.004921 -0.005846 -0.019091 -0.002102 0.020077 0.020690 -0.020873 -0.054041 -0.046079 0.207058 -0.065476 -0.035617 0.101093 7.894930 10.747680 -1.661085 1.267555 8.128211 1.121129 4.808900 -0.013007 15 C 0.466137 7.419047 17.295180 -0.093682 65.614292 0.49106618E+03 0.11781779E+05 13.419619 7.365887 0.306098 2.058156 0.999896 29.291811 82.295788 0.616161 0.414325 -1.076408 -0.006036 -0.034260 -0.057617 0.067305 0.003216 0.000013 -0.068853 -0.013392 -0.298768 -0.125629 0.042879 0.082750 18.025661 6.961860 0.035971 0.113353 9.767415 9.056202 37.347709 0.091439 16 C 0.448820 6.942355 15.937191 0.669514 23.804195 0.21893344E+03 0.43933287E+04 7.675286 5.314521 -0.147862 2.039410 0.998721 20.950405 58.086941 0.630924 0.483780 -1.011656 0.014853 -0.013123 -0.034813 0.040060 -0.017082 -0.010320 0.014850 0.168071 -0.105097 -0.073279 -0.030991 0.104270 9.285381 4.256874 0.139674 -0.128042 9.486795 1.446485 14.112474 -0.010065 17 O 1.120847 1.521423 4.270261 -0.565994 46.375861 0.75909013E+03 0.19816727E+05 10.307412 8.579393 -0.117465 2.001059 0.995838 28.783168 77.877503 0.645233 0.363623 -1.139647 0.030666 -0.002580 -0.033675 0.045619 -0.001467 0.032274 0.021119 0.006641 -0.028265 -0.041690 0.004602 0.037088 11.736329 15.716378 -1.178015 4.023225 10.127420 -0.188280 9.365188 0.330882 18 O 2.228705 0.132798 5.558298 -0.603465 32.891338 0.51933201E+03 0.12375252E+05 8.085697 7.016749 0.462421 2.200255 0.997326 27.673685 72.392677 0.723001 0.355515 -1.141921 -0.004797 -0.017634 0.022754 0.029184 0.004452 -0.001183 0.004986 -0.109214 0.084901 -0.068958 0.026588 0.042370 8.745012 8.222026 0.861772 -0.073230 11.756914 -2.359817 6.256096 0.138725 19 O 0.337216 5.797066 6.878278 -0.505982 30.218572 0.42795511E+03 0.96919942E+04 7.604423 6.320851 0.726255 2.308874 0.998682 25.891668 65.494567 0.772515 0.350094 -1.149177 0.033256 -0.039852 -0.012560 0.053403 -0.001304 -0.017177 -0.016544 0.011678 -0.172360 -0.063705 0.025813 0.037892 8.388378 5.008329 -0.534879 -0.024090 12.247787 -3.223653 7.909019 0.112103 20 O 0.456516 3.680738 6.146820 -0.441626 33.403657 0.49265335E+03 0.11556724E+05 8.252339 6.898791 0.483629 2.242108 0.996639 25.706839 66.177277 0.720737 0.362273 -1.139414 0.013924 0.027632 0.017511 0.035554 0.022965 -0.021865 0.015014 0.003325 -0.036735 -0.040783 0.010457 0.030326 9.285065 5.629129 0.445234 0.042513 9.181808 4.057454 13.044259 0.231345 21 O 3.386592 1.886042 4.951575 -0.633940 43.498731 0.62544787E+03 0.15599412E+05 9.814731 7.752869 0.236020 2.116309 0.996156 28.633702 76.414070 0.681434 0.360384 -1.139037 -0.017658 0.019283 0.027580 0.038004 0.017511 -0.006747 0.026420 0.052807 0.019825 -0.048467 0.019955 0.028512 11.440647 16.755353 5.111202 0.040953 11.693759 0.045718 5.872830 0.082488 22 O 1.120847 6.154777 13.574539 -0.566004 46.376550 0.75910360E+03 0.19817152E+05 10.307467 8.579432 -0.117450 2.001061 0.995838 28.783447 77.878216 0.645236 0.363620 -1.139650 0.030664 0.002578 0.033675 0.045618 0.001470 -0.032275 0.021113 0.006659 -0.028264 -0.041687 0.004599 0.037089 11.736401 15.716481 1.178021 -4.023258 10.127482 -0.188281 9.365241 0.330846 23 O 2.228705 7.543402 12.286502 -0.603474 32.891587 0.51933660E+03 0.12375389E+05 8.085737 7.016779 0.462422 2.200254 0.997326 27.673796 72.393059 0.723000 0.355515 -1.141921 -0.004799 0.017635 -0.022755 0.029186 -0.004452 0.001185 0.004986 -0.109216 0.084901 -0.068959 0.026588 0.042371 8.745061 8.222078 -0.861780 0.073229 11.756984 -2.359831 6.256123 0.138707 24 O 0.337216 1.879134 10.966522 -0.505987 30.219063 0.42796415E+03 0.96922583E+04 7.604524 6.320938 0.726209 2.308855 0.998682 25.891866 65.495456 0.772505 0.350096 -1.149174 0.033257 0.039853 0.012562 0.053405 0.001303 0.017178 -0.016541 0.011679 -0.172368 -0.063707 0.025812 0.037894 8.388489 5.008393 0.534887 0.024093 12.247961 -3.223673 7.909112 0.112100 25 O 0.456516 3.995462 11.697980 -0.441629 33.404094 0.49266221E+03 0.11556993E+05 8.252426 6.898871 0.483587 2.242091 0.996639 25.707040 66.178141 0.720730 0.362275 -1.139411 0.013925 -0.027634 -0.017509 0.035554 -0.022965 0.021865 0.015016 0.003333 -0.036754 -0.040785 0.010456 0.030329 9.285156 5.629190 -0.445243 -0.042514 9.181944 4.057497 13.044335 0.231345 26 O 3.386592 5.790158 12.893225 -0.633944 43.499039 0.62545248E+03 0.15599558E+05 9.814781 7.752902 0.236013 2.116306 0.996156 28.633791 76.414426 0.681432 0.360384 -1.139036 -0.017659 -0.019283 -0.027581 0.038005 -0.017513 0.006747 0.026422 0.052808 0.019833 -0.048470 0.019958 0.028512 11.440718 16.755464 -5.111241 -0.040953 11.693833 0.045715 5.872855 0.082484 27 O 1.120847 5.359523 4.652139 -0.566001 46.376338 0.75909952E+03 0.19817015E+05 10.307426 8.579402 -0.117457 2.001061 0.995838 28.783387 77.877939 0.645238 0.363619 -1.139651 0.030664 -0.002583 0.033678 0.045620 -0.001474 -0.032277 -0.021126 0.006666 -0.028249 -0.041696 0.004600 0.037095 11.736347 15.716413 -1.178018 -4.023234 10.127430 0.188280 9.365199 0.330866 28 O 2.228705 3.970898 3.364102 -0.603474 32.891581 0.51933669E+03 0.12375387E+05 8.085711 7.016759 0.462423 2.200255 0.997326 27.673877 72.393151 0.723004 0.355513 -1.141923 -0.004799 -0.017635 -0.022752 0.029184 0.004449 0.001195 -0.004985 -0.109233 0.084907 -0.068968 0.026591 0.042377 8.745029 8.222044 0.861776 0.073230 11.756937 2.359823 6.256105 0.138709 29 O 0.337216 1.958966 2.044122 -0.505985 30.218635 0.42795606E+03 0.96920210E+04 7.604434 6.320858 0.726249 2.308872 0.998682 25.891686 65.494635 0.772515 0.350094 -1.149177 0.033256 -0.039852 0.012561 0.053404 -0.001303 0.017177 0.016546 0.011680 -0.172366 -0.063707 0.025813 0.037894 8.388391 5.008334 -0.534880 0.024090 12.247808 3.223660 7.909030 0.112098 30 O 0.456516 7.518838 2.775580 -0.441631 33.403828 0.49265641E+03 0.11556810E+05 8.252350 6.898799 0.483628 2.242107 0.996639 25.706944 66.177521 0.720739 0.362271 -1.139415 0.013925 0.027633 -0.017508 0.035553 0.022964 0.021864 -0.015023 0.003338 -0.036742 -0.040788 0.010462 0.030326 9.285078 5.629136 0.445235 -0.042513 9.181822 -4.057461 13.044275 0.231335 31 O 3.386592 5.724142 3.970825 -0.633945 43.499007 0.62545235E+03 0.15599550E+05 9.814761 7.752889 0.236009 2.116305 0.996156 28.633815 76.414407 0.681435 0.360383 -1.139037 -0.017657 0.019284 -0.027579 0.038003 0.017514 0.006751 -0.026427 0.052810 0.019824 -0.048475 0.019961 0.028514 11.440686 16.755418 5.111223 -0.040954 11.693796 -0.045718 5.872845 0.082483 32 O 1.120847 2.316677 13.192661 -0.566000 46.376293 0.75909851E+03 0.19816992E+05 10.307448 8.579419 -0.117470 2.001057 0.995838 28.783335 77.877935 0.645235 0.363621 -1.139649 0.030666 0.002580 -0.033679 0.045621 0.001471 0.032274 -0.021118 0.006663 -0.028246 -0.041687 0.004597 0.037090 11.736378 15.716451 1.178017 4.023249 10.127463 0.188280 9.365220 0.330852 33 O 2.228705 3.705302 14.480698 -0.603472 32.891584 0.51933658E+03 0.12375387E+05 8.085730 7.016774 0.462425 2.200255 0.997326 27.673813 72.393069 0.723001 0.355514 -1.141922 -0.004799 0.017637 0.022754 0.029186 -0.004450 -0.001190 -0.004985 -0.109221 0.084902 -0.068962 0.026590 0.042372 8.745053 8.222069 -0.861781 -0.073230 11.756974 2.359829 6.256117 0.138720 34 O 0.337216 5.717234 15.800678 -0.505984 30.219127 0.42796512E+03 0.96922854E+04 7.604529 6.320941 0.726208 2.308855 0.998682 25.891909 65.495571 0.772506 0.350095 -1.149174 0.033257 0.039851 -0.012564 0.053404 0.001302 -0.017179 0.016541 0.011687 -0.172393 -0.063714 0.025812 0.037902 8.388495 5.008396 0.534888 -0.024093 12.247968 3.223681 7.909121 0.112108 35 O 0.456516 0.157362 15.069220 -0.441622 33.404080 0.49266191E+03 0.11556974E+05 8.252380 6.898834 0.483608 2.242098 0.996639 25.707129 66.178145 0.720738 0.362271 -1.139415 0.013925 -0.027636 0.017508 0.035556 -0.022963 -0.021863 -0.015028 0.003338 -0.036762 -0.040791 0.010464 0.030326 9.285102 5.629161 -0.445240 0.042514 9.181891 -4.057474 13.044255 0.231360 36 O 3.386592 1.952058 13.873975 -0.633945 43.499112 0.62545387E+03 0.15599602E+05 9.814790 7.752909 0.236009 2.116304 0.996156 28.633825 76.414534 0.681432 0.360384 -1.139036 -0.017658 -0.019284 0.027579 0.038003 -0.017514 -0.006749 -0.026425 0.052810 0.019831 -0.048474 0.019961 0.028513 11.440727 16.755477 -5.111244 0.040953 11.693845 -0.045715 5.872859 0.082489 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 3.965895 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= 11528 The rms potential error without charges in kcal/mol is= 3.07003 The rms potential error with partial charges in kcal/mol is= 0.50855 The RRMSE value at monopole order= 0.16565 The rms potential error with partial charges and cloud penetration in kcal/mol is= 0.48578 The RRMSE value at monopole order with cloud penetration is= 0.15823 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.52816 The RRMSE value at dipole order= 0.17204 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.48725 The RRMSE value at dipole order with cloud penetration= 0.15871 ****************************************************** 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.