64 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 8.876400 0.000000 0.000000 }, { 0.000000 9.190800 0.000000 }, { 0.000000 0.000000 15.820000 }] Eu 0.000000 6.695222 12.901526 1.446355 Eu 0.000000 2.495578 2.918474 1.446346 Eu 4.438200 7.090978 4.991526 1.446352 Eu 4.438200 2.099822 10.828474 1.446351 H 5.754570 3.576140 14.828086 0.120208 H 5.754570 5.614660 0.991914 0.120207 H 7.560030 1.019260 6.918086 0.120209 H 7.560030 8.171540 8.901914 0.120209 H 3.121830 5.614660 0.991914 0.120207 H 3.121830 3.576140 14.828086 0.120207 H 1.316370 8.171540 8.901914 0.120208 H 1.316370 1.019260 6.918086 0.120208 H 4.438200 6.105448 14.584458 0.113976 H 4.438200 3.085352 1.235542 0.113973 H 0.000000 7.680752 6.674458 0.113977 H 0.000000 1.510048 9.145542 0.113976 C 6.908502 5.228646 14.421512 0.596819 C 5.717289 4.528307 15.057476 -0.133101 C 6.908502 3.962154 1.398488 0.596822 C 5.717289 4.662493 0.762524 -0.133098 C 6.406098 8.557554 6.511512 0.596837 C 7.597311 0.067093 7.147476 -0.133102 C 6.406098 0.633246 9.308488 0.596826 C 7.597311 9.123707 8.672524 -0.133100 C 1.967898 3.962154 1.398488 0.596819 C 3.159111 4.662493 0.762524 -0.133100 C 1.967898 5.228646 14.421512 0.596838 C 3.159111 4.528307 15.057476 -0.133101 C 2.470302 0.633246 9.308488 0.596835 C 1.279089 9.123707 8.672524 -0.133098 C 2.470302 8.557554 6.511512 0.596826 C 1.279089 0.067093 7.147476 -0.133101 C 4.438200 5.135819 14.440496 -0.140012 C 4.438200 4.858257 12.981892 0.597590 C 4.438200 4.054981 1.379504 -0.140012 C 4.438200 4.332543 2.838108 0.597592 C 0.000000 8.650381 6.530496 -0.140013 C 0.000000 8.927943 5.071892 0.597598 C 0.000000 0.540419 9.289504 -0.140013 C 0.000000 0.262857 10.748108 0.597595 O 7.407356 6.280993 14.923006 -0.544098 O 7.349659 4.796679 13.307784 -0.543759 O 7.407356 2.909807 0.896994 -0.544096 O 7.349659 4.394121 2.512216 -0.543769 O 5.907244 7.505207 7.013006 -0.544112 O 5.964941 8.989521 5.397784 -0.543780 O 5.907244 1.685593 8.806994 -0.544102 O 5.964941 0.201279 10.422216 -0.543766 O 1.469044 2.909807 0.896994 -0.544097 O 1.526741 4.394121 2.512216 -0.543759 O 1.469044 6.280993 14.923006 -0.544115 O 1.526741 4.796679 13.307784 -0.543780 O 2.969156 1.685593 8.806994 -0.544104 O 2.911459 0.201279 10.422216 -0.543770 O 2.969156 7.505207 7.013006 -0.544103 O 2.911459 8.989521 5.397784 -0.543768 O 4.438200 3.623932 12.621196 -0.630842 O 4.438200 5.815938 12.135522 -0.379189 O 4.438200 5.566868 3.198804 -0.630838 O 4.438200 3.374862 3.684478 -0.379182 O 0.000000 0.971468 4.711196 -0.630844 O 0.000000 7.970262 4.225522 -0.379196 O 0.000000 8.219332 11.108804 -0.630846 O 0.000000 1.220538 11.594478 -0.379198 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 0.000000 6.695222 12.901526 1.446355 178.297420 0.46208455E+04 0.17681962E+06 22.204225 19.401693 0.654269 1.927433 0.997244 88.838141 232.163766 0.523972 0.305484 -1.275623 0.000001 0.011514 -0.037108 0.038854 0.000004 -0.000000 0.251633 0.056502 0.027449 -0.264345 0.023676 0.240669 25.429217 22.448940 -0.000020 0.000021 26.909046 -14.289908 26.929666 0.005537 2 Eu 0.000000 2.495578 2.918474 1.446346 178.298648 0.46208863E+04 0.17682161E+06 22.204355 19.401804 0.654223 1.927419 0.997244 88.838273 232.164580 0.523969 0.305485 -1.275622 0.000001 -0.011514 0.037111 0.038856 0.000001 0.000000 0.251629 0.056497 0.027447 -0.264339 0.023674 0.240665 25.429368 22.449064 -0.000007 0.000004 26.909216 -14.290004 26.929823 0.005529 3 Eu 4.438200 7.090978 4.991526 1.446352 178.297073 0.46208423E+04 0.17681947E+06 22.204192 19.401684 0.654275 1.927434 0.997244 88.838165 232.163805 0.523972 0.305484 -1.275623 0.000000 -0.011511 -0.037109 0.038853 -0.000003 -0.000000 -0.251633 0.056504 0.027450 -0.264345 0.023677 0.240668 25.429156 22.448952 0.000004 0.000006 26.908956 14.289828 26.929559 0.005539 4 Eu 4.438200 2.099822 10.828474 1.446351 178.297937 0.46208667E+04 0.17682064E+06 22.204267 19.401738 0.654283 1.927435 0.997244 88.838324 232.164411 0.523971 0.305484 -1.275623 0.000004 0.011518 0.037116 0.038862 -0.000002 0.000000 -0.251637 0.056505 0.027455 -0.264350 0.023677 0.240673 25.429253 22.449015 0.000001 0.000005 26.909064 14.289902 26.929679 0.005544 5 H 5.754570 3.576140 14.828086 0.120208 1.272807 0.11121265E+02 0.11878509E+03 1.973116 1.974097 -1.240039 2.294193 0.993008 3.787066 11.129697 0.436399 1.314057 -0.702871 -0.000362 -0.040349 -0.007634 0.041066 0.000299 -0.005750 0.002704 -0.013003 -0.017516 -0.010829 0.000903 0.009926 1.979544 1.829964 -0.052253 0.031565 2.196279 0.126394 1.912389 0.000767 6 H 5.754570 5.614660 0.991914 0.120207 1.272818 0.11121396E+02 0.11878687E+03 1.973129 1.974110 -1.240052 2.294186 0.993008 3.787086 11.129780 0.436398 1.314058 -0.702871 -0.000362 0.040349 0.007634 0.041066 -0.000299 0.005750 0.002704 -0.013003 -0.017515 -0.010829 0.000903 0.009926 1.979557 1.829976 0.052253 -0.031565 2.196294 0.126395 1.912401 0.000768 7 H 7.560030 1.019260 6.918086 0.120209 1.272829 0.11121528E+02 0.11878867E+03 1.973141 1.974122 -1.240069 2.294178 0.993008 3.787111 11.129885 0.436396 1.314059 -0.702870 0.000362 0.040348 -0.007634 0.041066 0.000300 0.005750 -0.002705 -0.013002 -0.017516 -0.010829 0.000903 0.009926 1.979570 1.829988 -0.052254 -0.031566 2.196308 -0.126396 1.912414 0.000768 8 H 7.560030 8.171540 8.901914 0.120209 1.272836 0.11121603E+02 0.11878968E+03 1.973148 1.974129 -1.240077 2.294173 0.993008 3.787122 11.129928 0.436395 1.314059 -0.702870 0.000363 -0.040348 0.007635 0.041066 -0.000301 -0.005751 -0.002705 -0.013002 -0.017515 -0.010830 0.000904 0.009926 1.979577 1.829993 0.052254 0.031566 2.196316 -0.126397 1.912420 0.000768 9 H 3.121830 5.614660 0.991914 0.120207 1.272843 0.11121689E+02 0.11879080E+03 1.973155 1.974135 -1.240081 2.294170 0.993007 3.787132 11.129960 0.436395 1.314057 -0.702871 0.000363 0.040348 0.007635 0.041066 0.000301 -0.005751 0.002705 -0.013003 -0.017514 -0.010830 0.000904 0.009926 1.979583 1.829999 -0.052254 0.031566 2.196325 0.126398 1.912427 0.000768 10 H 3.121830 3.576140 14.828086 0.120207 1.272820 0.11121416E+02 0.11878712E+03 1.973129 1.974110 -1.240054 2.294185 0.993008 3.787091 11.129793 0.436398 1.314056 -0.702871 0.000362 -0.040349 -0.007634 0.041066 -0.000300 0.005749 0.002704 -0.013003 -0.017518 -0.010828 0.000902 0.009926 1.979558 1.829976 0.052253 -0.031565 2.196295 0.126395 1.912402 0.000768 11 H 1.316370 8.171540 8.901914 0.120208 1.272826 0.11121490E+02 0.11878817E+03 1.973139 1.974120 -1.240068 2.294179 0.993008 3.787105 11.129864 0.436396 1.314060 -0.702870 -0.000363 -0.040349 0.007634 0.041066 0.000300 0.005750 -0.002705 -0.013002 -0.017517 -0.010829 0.000903 0.009926 1.979568 1.829985 -0.052253 -0.031566 2.196306 -0.126396 1.912412 0.000769 12 H 1.316370 1.019260 6.918086 0.120208 1.272847 0.11121733E+02 0.11879143E+03 1.973160 1.974141 -1.240090 2.294166 0.993007 3.787142 11.130010 0.436394 1.314060 -0.702870 -0.000363 0.040348 -0.007635 0.041066 -0.000301 -0.005751 -0.002706 -0.013002 -0.017514 -0.010830 0.000904 0.009926 1.979589 1.830005 0.052255 0.031566 2.196331 -0.126398 1.912433 0.000769 13 H 4.438200 6.105448 14.584458 0.113976 1.287537 0.11213794E+02 0.11931457E+03 1.956116 1.959296 -0.984321 2.414282 0.995744 3.636093 10.461616 0.448422 1.283745 -0.711174 0.000000 0.040179 0.010164 0.041445 0.000000 0.000000 0.002940 -0.018423 -0.007409 -0.007977 -0.003107 0.011084 1.956024 1.822679 0.000000 -0.000000 2.281970 0.031807 1.763425 0.000933 14 H 4.438200 3.085352 1.235542 0.113973 1.287548 0.11213922E+02 0.11931629E+03 1.956130 1.959309 -0.984335 2.414275 0.995744 3.636108 10.461682 0.448419 1.283748 -0.711173 -0.000000 -0.040179 -0.010164 0.041445 -0.000000 -0.000000 0.002941 -0.018423 -0.007410 -0.007977 -0.003108 0.011084 1.956038 1.822691 -0.000000 0.000000 2.281988 0.031807 1.763436 0.000930 15 H 0.000000 7.680752 6.674458 0.113977 1.287558 0.11214038E+02 0.11931791E+03 1.956143 1.959322 -0.984351 2.414268 0.995743 3.636127 10.461776 0.448416 1.283752 -0.711172 0.000000 -0.040179 0.010165 0.041445 -0.000000 0.000000 -0.002941 -0.018423 -0.007410 -0.007976 -0.003108 0.011084 1.956052 1.822704 0.000000 -0.000000 2.282005 -0.031808 1.763448 0.000932 16 H 0.000000 1.510048 9.145542 0.113976 1.287551 0.11213964E+02 0.11931692E+03 1.956137 1.959316 -0.984343 2.414272 0.995743 3.636117 10.461736 0.448417 1.283752 -0.711172 -0.000000 0.040179 -0.010164 0.041445 -0.000000 0.000000 -0.002940 -0.018423 -0.007409 -0.007976 -0.003107 0.011084 1.956045 1.822698 0.000000 -0.000000 2.281996 -0.031807 1.763442 0.000931 17 C 6.908502 5.228646 14.421512 0.596819 21.789985 0.27222347E+03 0.57564197E+04 7.325006 5.926481 -0.153359 2.011393 0.999063 22.486585 63.564700 0.598659 0.483838 -1.013743 0.041592 -0.000613 -0.003617 0.041754 -0.071374 0.062462 -0.026376 0.025586 -0.032303 -0.077160 -0.035425 0.112585 8.266010 10.234563 2.859930 -2.985504 6.455258 -0.049290 8.108208 -0.004654 18 C 5.717289 4.528307 15.057476 -0.133101 32.065454 0.46796956E+03 0.11290434E+05 9.087830 7.344552 -0.542366 1.835779 0.995836 29.495278 88.022286 0.587312 0.432259 -1.046462 -0.067881 0.026567 0.047576 0.087047 -0.022767 0.009642 0.010610 0.017482 0.040815 -0.035320 0.015799 0.019521 10.718051 12.793263 0.627555 -0.266844 6.439236 -1.508854 12.921653 0.020360 19 C 6.908502 3.962154 1.398488 0.596822 21.789975 0.27222328E+03 0.57564139E+04 7.324996 5.926473 -0.153355 2.011394 0.999063 22.486589 63.564673 0.598661 0.483836 -1.013744 0.041593 0.000613 0.003617 0.041754 0.071374 -0.062461 -0.026375 0.025587 -0.032301 -0.077160 -0.035424 0.112584 8.265998 10.234546 -2.859927 2.985500 6.455252 -0.049291 8.108196 -0.004660 20 C 5.717289 4.662493 0.762524 -0.133098 32.065443 0.46796945E+03 0.11290431E+05 9.087825 7.344548 -0.542366 1.835779 0.995836 29.495291 88.022333 0.587312 0.432259 -1.046462 -0.067882 -0.026568 -0.047577 0.087048 0.022767 -0.009642 0.010610 0.017482 0.040815 -0.035320 0.015798 0.019522 10.718044 12.793253 -0.627555 0.266854 6.439238 -1.508856 12.921641 0.020361 21 C 6.406098 8.557554 6.511512 0.596837 21.790214 0.27222676E+03 0.57565119E+04 7.325078 5.926533 -0.153361 2.011387 0.999063 22.486784 63.565576 0.598654 0.483840 -1.013741 -0.041596 0.000612 -0.003619 0.041758 -0.071381 -0.062469 0.026383 0.025588 -0.032303 -0.077166 -0.035433 0.112599 8.266097 10.234691 2.859972 2.985546 6.455317 0.049301 8.108284 -0.004651 22 C 7.597311 0.067093 7.147476 -0.133102 32.065578 0.46797141E+03 0.11290493E+05 9.087848 7.344560 -0.542373 1.835775 0.995836 29.495411 88.022819 0.587312 0.432258 -1.046462 0.067883 -0.026567 0.047576 0.087049 -0.022768 -0.009644 -0.010608 0.017486 0.040812 -0.035321 0.015796 0.019525 10.718078 12.793295 0.627561 0.266848 6.439253 1.508856 12.921685 0.020362 23 C 6.406098 0.633246 9.308488 0.596826 21.790114 0.27222535E+03 0.57564717E+04 7.325044 5.926509 -0.153357 2.011391 0.999063 22.486691 63.565153 0.598657 0.483839 -1.013742 -0.041593 -0.000612 0.003617 0.041755 0.071376 0.062464 0.026379 0.025587 -0.032300 -0.077162 -0.035428 0.112590 8.266056 10.234631 -2.859955 -2.985526 6.455291 0.049298 8.108247 -0.004654 24 C 7.597311 9.123707 8.672524 -0.133100 32.065493 0.46797006E+03 0.11290452E+05 9.087830 7.344548 -0.542372 1.835776 0.995836 29.495363 88.022622 0.587313 0.432258 -1.046463 0.067882 0.026568 -0.047575 0.087048 0.022765 0.009642 -0.010611 0.017486 0.040816 -0.035320 0.015798 0.019522 10.718053 12.793258 -0.627554 -0.266841 6.439245 1.508851 12.921657 0.020361 25 C 1.967898 3.962154 1.398488 0.596819 21.789956 0.27222303E+03 0.57564099E+04 7.325011 5.926485 -0.153369 2.011391 0.999063 22.486571 63.564727 0.598658 0.483839 -1.013742 -0.041592 0.000613 0.003616 0.041753 -0.071374 0.062462 -0.026375 0.025587 -0.032301 -0.077161 -0.035424 0.112586 8.266017 10.234568 2.859938 -2.985509 6.455267 -0.049296 8.108214 -0.004658 26 C 3.159111 4.662493 0.762524 -0.133100 32.065420 0.46796908E+03 0.11290422E+05 9.087818 7.344542 -0.542371 1.835777 0.995836 29.495328 88.022489 0.587313 0.432258 -1.046463 0.067881 -0.026569 -0.047574 0.087047 -0.022765 0.009641 0.010612 0.017485 0.040819 -0.035320 0.015799 0.019520 10.718036 12.793228 0.627550 -0.266841 6.439243 -1.508852 12.921636 0.020362 27 C 1.967898 5.228646 14.421512 0.596838 21.790264 0.27222745E+03 0.57565297E+04 7.325085 5.926538 -0.153362 2.011385 0.999063 22.486819 63.565677 0.598654 0.483840 -1.013741 -0.041597 -0.000612 -0.003620 0.041759 0.071382 -0.062469 -0.026385 0.025587 -0.032304 -0.077167 -0.035434 0.112601 8.266105 10.234692 -2.859972 2.985551 6.455324 -0.049302 8.108300 -0.004651 28 C 3.159111 4.528307 15.057476 -0.133101 32.065558 0.46797109E+03 0.11290482E+05 9.087846 7.344559 -0.542371 1.835776 0.995836 29.495376 88.022673 0.587312 0.432259 -1.046462 0.067883 0.026566 0.047577 0.087049 0.022768 -0.009645 0.010606 0.017486 0.040809 -0.035321 0.015794 0.019526 10.718073 12.793286 -0.627564 0.266855 6.439250 -1.508855 12.921683 0.020363 29 C 2.470302 0.633246 9.308488 0.596835 21.790444 0.27223018E+03 0.57566016E+04 7.325122 5.926565 -0.153356 2.011385 0.999063 22.486933 63.566065 0.598653 0.483839 -1.013741 0.041597 -0.000612 0.003620 0.041759 -0.071382 -0.062469 0.026385 0.025588 -0.032303 -0.077167 -0.035434 0.112601 8.266149 10.234760 2.859994 2.985572 6.455352 0.049307 8.108336 -0.004649 30 C 1.279089 9.123707 8.672524 -0.133098 32.065561 0.46797100E+03 0.11290480E+05 9.087841 7.344554 -0.542373 1.835775 0.995836 29.495395 88.022740 0.587313 0.432258 -1.046463 -0.067884 0.026566 -0.047576 0.087049 -0.022768 -0.009644 -0.010607 0.017486 0.040808 -0.035320 0.015794 0.019526 10.718068 12.793282 0.627562 0.266851 6.439249 1.508853 12.921675 0.020361 31 C 2.470302 8.557554 6.511512 0.596826 21.790052 0.27222445E+03 0.57564480E+04 7.325030 5.926498 -0.153355 2.011393 0.999063 22.486657 63.565030 0.598657 0.483839 -1.013742 0.041593 0.000612 -0.003617 0.041754 0.071375 0.062463 0.026377 0.025588 -0.032300 -0.077161 -0.035426 0.112588 8.266039 10.234608 -2.859950 -2.985517 6.455281 0.049297 8.108228 -0.004654 32 C 1.279089 0.067093 7.147476 -0.133101 32.065527 0.46797069E+03 0.11290472E+05 9.087836 7.344552 -0.542374 1.835775 0.995836 29.495406 88.022796 0.587313 0.432258 -1.046463 -0.067883 -0.026569 0.047574 0.087048 0.022765 0.009642 -0.010612 0.017486 0.040818 -0.035320 0.015799 0.019521 10.718061 12.793265 -0.627554 -0.266838 6.439252 1.508852 12.921665 0.020362 33 C 4.438200 5.135819 14.440496 -0.140012 30.905276 0.46197933E+03 0.11116990E+05 8.856649 7.290238 -0.513068 1.842832 0.996155 29.596577 88.389512 0.589996 0.431412 -1.046324 -0.000000 -0.056698 0.083011 0.100526 0.000000 -0.000000 -0.010634 -0.006431 -0.056079 -0.021968 0.006131 0.015837 10.312311 12.666556 0.000000 -0.000001 6.256508 -0.422379 12.013869 0.025444 34 C 4.438200 4.858257 12.981892 0.597590 23.410424 0.29106678E+03 0.62746306E+04 7.667634 6.157883 -0.536096 1.868669 0.998549 23.410679 67.373645 0.581579 0.488542 -1.008731 0.000001 -0.042741 -0.034481 0.054916 -0.000002 -0.000000 -0.004598 0.136540 -0.143899 -0.051079 -0.041175 0.092253 8.586731 4.989424 0.000000 -0.000003 8.768939 -0.051710 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-0.015035 0.038181 0.103569 -0.054465 0.013256 0.041209 7.790263 8.395988 -0.193400 -2.797842 5.609435 -0.989249 9.365367 0.138071 49 O 1.469044 2.909807 0.896994 -0.544097 25.421528 0.41868657E+03 0.94254573E+04 6.662992 6.191621 0.993960 2.377293 0.999146 26.567146 66.889344 0.792395 0.343361 -1.155365 0.005410 0.034520 -0.050019 0.061015 0.007847 0.047477 0.020095 -0.026915 -0.083717 -0.064732 0.013873 0.050859 6.892931 7.456356 2.588516 -0.052374 7.522296 0.558580 5.700141 0.111009 50 O 1.526741 4.394121 2.512216 -0.543759 28.840553 0.47542080E+03 0.11058441E+05 7.363857 6.680556 0.732424 2.290148 0.998400 27.004295 69.321673 0.748018 0.352029 -1.147117 0.016636 0.052503 -0.029059 0.062271 -0.030260 -0.004316 0.015047 0.038178 0.103534 -0.054443 0.013245 0.041198 7.790289 8.396014 0.193403 -2.797854 5.609455 0.989251 9.365398 0.138097 51 O 1.469044 6.280993 14.923006 -0.544115 25.422120 0.41869872E+03 0.94257857E+04 6.663012 6.191638 0.993992 2.377296 0.999146 26.567871 66.891055 0.792409 0.343353 -1.155374 0.005389 -0.034520 0.050001 0.060998 -0.007861 -0.047529 0.020065 -0.026941 -0.083805 -0.064790 0.013906 0.050884 6.892952 7.456384 -2.588528 0.052374 7.522316 0.558581 5.700157 0.110981 52 O 1.526741 4.796679 13.307784 -0.543780 28.841218 0.47543429E+03 0.11058808E+05 7.363841 6.680540 0.732491 2.290160 0.998400 27.005142 69.323499 0.748039 0.352017 -1.147129 0.016613 -0.052482 0.029059 0.062248 0.030325 0.004333 0.015017 0.038203 0.103644 -0.054512 0.013281 0.041231 7.790272 8.395991 -0.193398 2.797848 5.609443 0.989252 9.365383 0.138058 53 O 2.969156 1.685593 8.806994 -0.544104 25.422070 0.41869766E+03 0.94257538E+04 6.662991 6.191619 0.994010 2.377301 0.999146 26.567899 66.891044 0.792413 0.343352 -1.155375 -0.005387 -0.034521 -0.049999 0.060997 0.007863 -0.047535 -0.020061 -0.026943 -0.083810 -0.064796 0.013908 0.050887 6.892929 7.456364 2.588519 0.052373 7.522291 -0.558577 5.700133 0.110997 54 O 2.911459 0.201279 10.422216 -0.543770 28.841002 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62.455509 0.811507 0.345448 -1.153895 -0.000000 0.014834 0.002904 0.015115 -0.000001 0.000001 0.011973 -0.069256 0.000246 -0.034669 -0.003666 0.038334 7.115405 4.829224 0.000000 -0.000000 8.075270 3.665326 8.441721 0.357380 63 O 0.000000 8.219332 11.108804 -0.630846 36.629929 0.55290361E+03 0.13310174E+05 8.579512 7.117947 0.683991 2.250591 0.998953 28.122391 72.632709 0.740424 0.343630 -1.157986 -0.000002 0.052592 -0.059638 0.079515 -0.000000 0.000001 -0.025590 -0.023603 -0.193858 -0.070341 0.020508 0.049833 9.724179 5.750618 -0.000001 0.000001 13.170399 -5.727211 10.251520 0.080009 64 O 0.000000 1.220538 11.594478 -0.379198 25.027370 0.37185979E+03 0.81247633E+04 6.645685 5.852858 0.764072 2.311651 0.999559 25.199233 62.455000 0.811496 0.345452 -1.153890 -0.000001 -0.014835 -0.002907 0.015117 -0.000001 -0.000000 0.011945 -0.069283 0.000283 -0.034689 -0.003638 0.038327 7.115441 4.829246 -0.000000 -0.000000 8.075312 3.665347 8.441765 0.357366 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 3.991996 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= 46960 The rms potential error without charges in kcal/mol is= 6.99631 The rms potential error with partial charges in kcal/mol is= 0.87459 The RRMSE value at monopole order= 0.12501 The rms potential error with partial charges and cloud penetration in kcal/mol is= 0.88989 The RRMSE value at monopole order with cloud penetration is= 0.12719 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.54642 The RRMSE value at dipole order= 0.07810 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.52158 The RRMSE value at dipole order with cloud penetration= 0.07455 ****************************************************** 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.