136 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 9.099000 0.000000 0.000000 }, { -4.522499 8.550895 0.000000 }, { 0.000000 0.000000 22.299000 }] Tb 2.706713 1.004816 0.190210 2.053365 Tb 4.131037 3.270632 11.339710 2.053365 Tb 1.869788 7.546079 22.108790 2.053365 Tb 0.445464 5.280263 10.959290 2.053365 Ag -1.519752 8.387829 7.839659 0.285021 Ag 3.835004 4.438513 18.989159 0.285021 Ag 6.096253 0.163066 14.459341 0.285021 Ag 0.741497 4.112382 3.309841 0.285021 H 1.399488 7.655616 7.403268 0.093562 H 2.894182 7.425597 5.726383 0.119708 H 2.248527 7.688110 3.534392 0.129781 H 3.211824 0.105176 4.852262 0.092978 H 6.138618 2.442136 18.673183 0.086378 H -0.825399 2.123187 19.344383 0.145191 H 0.074782 3.800018 20.691242 0.108284 H 5.732010 5.793231 20.800507 0.120479 H 0.915764 5.170726 18.552768 0.093561 H -0.578931 5.400745 16.875883 0.119708 H 0.066724 5.138233 14.683891 0.129781 H 3.625926 4.170271 16.001762 0.092978 H 0.699133 1.833312 7.523683 0.086377 H 7.663150 2.152260 8.194883 0.145191 H 6.762968 0.475430 9.541742 0.108284 H -3.416759 7.033111 9.651007 0.120479 H 3.177013 0.895279 14.895732 0.093561 H 1.682319 1.125298 16.572617 0.119708 H 2.327974 0.862785 18.764609 0.129781 H 1.364677 8.445719 17.446738 0.092978 H -1.562117 6.108759 3.625817 0.086378 H 5.401900 6.427708 2.954618 0.145191 H 4.501719 4.750877 1.607758 0.108284 H -1.155509 2.757664 1.498493 0.120479 H 3.660737 3.380169 3.746232 0.093561 H 5.155432 3.150150 5.423117 0.119708 H 4.509777 3.412662 7.615109 0.129781 H 0.950575 4.380624 6.297238 0.092978 H 3.877368 6.717583 14.775317 0.086378 H -3.086649 6.398635 14.104118 0.145192 H -2.186467 8.075465 12.757258 0.108284 H 7.993260 1.517784 12.647993 0.120479 C 1.130186 7.808677 6.526917 0.098056 C 2.015948 7.656471 5.527922 -0.132275 C 1.641641 7.837750 4.223431 -0.042265 C 0.388142 8.234512 3.951383 -0.056936 C -0.437125 8.382442 5.019505 0.029799 C -0.104235 8.484198 2.559925 0.646851 C 6.535012 3.060365 19.244037 0.071019 C -1.320319 2.864550 19.607511 -0.094304 C -0.812165 3.865005 20.421424 -0.031056 C -1.577445 5.000563 20.867404 -0.070514 C 6.268925 5.096333 20.499471 0.043717 C -1.042876 6.154079 21.701387 0.661586 C 2.092256 4.303665 0.740327 0.475595 C 4.537165 8.484198 0.771545 0.506611 C 1.185066 5.017665 17.676417 0.098057 C 0.299304 5.169871 16.677422 -0.132275 C 0.673610 4.988592 15.372931 -0.042265 C 1.927109 4.591831 15.100883 -0.056936 C 2.752376 4.443900 16.169005 0.029798 C 2.419487 4.342144 13.709425 0.646851 C 0.302739 1.215082 8.094537 0.071019 C 8.158069 1.410898 8.458011 -0.094303 C 7.649915 0.410443 9.271924 -0.031057 C 3.892696 7.825779 9.717904 -0.070514 C -3.953674 7.730009 9.349971 0.043717 C 3.358127 6.672263 10.551887 0.661586 C 4.745494 -0.028218 11.889827 0.475595 C -2.221913 4.342144 11.921045 0.506612 C 3.446315 0.742218 15.772083 0.098056 C 2.560553 0.894424 16.771078 -0.132275 C 2.934860 0.713145 18.075569 -0.042265 C 4.188359 0.316383 18.347617 -0.056936 C 5.013626 0.168453 17.279495 0.029798 C 4.680736 0.066697 19.739075 0.646851 C -1.958511 5.490530 3.054963 0.071019 C 5.896820 5.686345 2.691489 -0.094304 C 5.388666 4.685890 1.877576 -0.031056 C 6.153946 3.550332 1.431596 -0.070513 C -1.692424 3.454562 1.799529 0.043718 C 5.619377 2.396816 0.597613 0.661586 C 2.484245 4.247230 21.558673 0.475594 C 0.039336 0.066697 21.527455 0.506613 C 3.391435 3.533230 4.622583 0.098057 C 4.277197 3.381024 5.621578 -0.132275 C 3.902891 3.562303 6.926069 -0.042265 C 2.649392 3.959064 7.198117 -0.056936 C 1.824125 4.106995 6.129995 0.029798 C 2.157014 4.208751 8.589575 0.646851 C 4.273762 7.335813 14.204463 0.071019 C -3.581568 7.139997 13.840989 -0.094304 C -3.073414 8.140452 13.027076 -0.031056 C 0.683805 0.725116 12.581096 -0.070513 C 8.530175 0.820886 12.949029 0.043718 C 1.218374 1.878632 11.747113 0.661586 C 4.353506 0.028218 10.409173 0.475594 C 6.798414 4.208751 10.377955 0.506612 N -0.089777 8.164395 6.290548 -0.165030 N 5.781861 4.147184 19.669948 -0.185423 N 2.405028 4.661948 17.440048 -0.165030 N 1.055889 0.128263 8.520448 -0.185423 N 4.666278 0.386500 16.008452 -0.165030 N -1.205360 4.403711 2.629052 -0.185423 N 2.171473 3.888947 4.858952 -0.165030 N 3.520612 8.422632 13.778552 -0.185423 O 0.607664 8.165250 1.607535 -0.698210 O 3.312595 0.465169 2.432598 -0.620643 O -1.803942 7.039097 -0.033671 -0.693933 O 0.125840 6.137832 21.741525 -0.636122 O 1.835589 3.127062 1.259448 -0.578714 O 2.048150 5.464022 1.317871 -0.566712 O 0.846604 0.413863 1.420223 -0.590286 O 3.615404 7.897607 1.246737 -0.605557 O 1.707587 4.661093 12.757035 -0.698211 O 3.525156 3.810279 13.582098 -0.620643 O 4.119194 5.787246 11.115829 -0.693933 O 2.189412 6.688510 10.592025 -0.636122 O 5.002162 1.148385 12.408948 -0.578714 O 0.267101 7.362321 12.467371 -0.566712 O 5.991147 3.861584 12.569723 -0.590286 O -1.300152 4.928736 12.396237 -0.605557 O 3.968837 0.385645 20.691465 -0.698211 O 1.263906 8.085726 19.866402 -0.620643 O 6.380443 1.511798 0.033671 -0.693933 O 4.450661 2.413063 0.557475 -0.636122 O 2.740912 5.423833 21.039552 -0.578714 O 2.528351 3.086873 20.981129 -0.566712 O 3.729897 8.137032 20.878777 -0.590286 O 0.961097 0.653288 21.052263 -0.605557 O 2.868914 3.889802 9.541965 -0.698211 O 1.051345 4.740616 8.716902 -0.620643 O 0.457307 2.763649 11.183171 -0.693934 O 2.387089 1.862385 11.706975 -0.636122 O -0.425661 7.402510 9.890052 -0.578714 O 4.309400 1.188574 9.831629 -0.566712 O -1.414646 4.689311 9.729277 -0.590287 O 5.876653 3.622159 9.902763 -0.605557 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 Tb 2.706713 1.004816 0.190210 2.053365 156.116372 0.35138959E+04 0.12262718E+06 18.540761 15.617278 2.443892 2.509011 0.999729 73.887110 170.681025 0.674303 0.260287 -1.359516 0.005443 -0.001043 -0.008176 0.009877 -0.021348 -0.024240 0.022315 -0.120980 0.163544 -0.094225 0.019357 0.074869 21.485665 24.622985 2.992829 0.758617 23.917104 0.790685 15.916907 -0.000018 2 Tb 4.131037 3.270632 11.339710 2.053365 156.116364 0.35138964E+04 0.12262720E+06 18.540761 15.617280 2.443892 2.509011 0.999729 73.887110 170.681032 0.674303 0.260287 -1.359516 -0.005443 0.001043 -0.008176 0.009877 -0.021348 0.024240 -0.022315 -0.120979 0.163545 -0.094225 0.019357 0.074869 21.485663 24.622989 2.992826 -0.758619 23.917089 -0.790685 15.916913 -0.000017 3 Tb 1.869788 7.546079 22.108790 2.053365 156.116449 0.35138980E+04 0.12262727E+06 18.540769 15.617284 2.443892 2.509011 0.999729 73.887118 170.681066 0.674303 0.260287 -1.359516 -0.005443 0.001043 0.008176 0.009877 -0.021348 -0.024240 0.022315 -0.120980 0.163544 -0.094225 0.019357 0.074868 21.485675 24.622995 2.992831 0.758617 23.917116 0.790685 15.916913 -0.000018 4 Tb 0.445464 5.280263 10.959290 2.053365 156.116452 0.35138988E+04 0.12262731E+06 18.540770 15.617286 2.443892 2.509010 0.999729 73.887119 170.681077 0.674303 0.260287 -1.359516 0.005443 -0.001043 0.008176 0.009877 -0.021348 0.024240 -0.022315 -0.120979 0.163544 -0.094225 0.019356 0.074868 21.485674 24.623001 2.992828 -0.758619 23.917102 -0.790685 15.916920 -0.000017 5 Ag -1.519752 8.387829 7.839659 0.285021 192.401989 0.50266222E+04 0.19753769E+06 26.358856 23.192600 1.300179 2.058401 0.999299 87.566810 236.179072 0.388399 0.401286 -1.184896 0.133201 -0.028054 0.205319 0.246344 -0.022951 -0.058558 -0.038865 -0.047521 -0.062445 -0.091312 0.035541 0.055771 28.976567 35.386439 -3.079180 -12.648731 16.552730 2.754054 34.990533 0.000048 6 Ag 3.835004 4.438513 18.989159 0.285021 192.402006 0.50266223E+04 0.19753770E+06 26.358858 23.192601 1.300179 2.058401 0.999299 87.566810 236.179074 0.388399 0.401286 -1.184896 -0.133201 0.028054 0.205319 0.246344 -0.022951 0.058558 0.038865 -0.047520 -0.062445 -0.091312 0.035542 0.055771 28.976569 35.386459 -3.079182 12.648737 16.552731 -2.754054 34.990517 0.000048 7 Ag 6.096253 0.163066 14.459341 0.285021 192.401966 0.50266214E+04 0.19753765E+06 26.358855 23.192599 1.300179 2.058401 0.999299 87.566802 236.179047 0.388399 0.401286 -1.184896 -0.133201 0.028054 -0.205319 0.246344 -0.022951 -0.058557 -0.038865 -0.047520 -0.062444 -0.091312 0.035541 0.055771 28.976565 35.386436 -3.079181 -12.648731 16.552729 2.754055 34.990531 0.000048 8 Ag 0.741497 4.112382 3.309841 0.285021 192.402039 0.50266232E+04 0.19753774E+06 26.358861 23.192603 1.300179 2.058401 0.999299 87.566817 236.179101 0.388399 0.401286 -1.184896 0.133201 -0.028054 -0.205319 0.246345 -0.022951 0.058558 0.038865 -0.047521 -0.062446 -0.091313 0.035542 0.055771 28.976573 35.386464 -3.079182 12.648739 16.552733 -2.754055 34.990522 0.000048 9 H 1.399488 7.655616 7.403268 0.093562 1.014021 0.69299930E+01 0.66446615E+02 1.739693 1.590211 -1.060583 2.371960 0.996527 3.701402 10.660355 0.466829 1.368384 -0.688636 0.010797 -0.010943 0.042126 0.044844 -0.010358 0.001055 -0.004177 0.014536 0.032699 -0.018461 0.005739 0.012722 1.818606 1.504260 -0.058979 0.364004 1.391016 -0.126704 2.560540 -0.000002 10 H 2.894182 7.425597 5.726383 0.119708 0.980508 0.70452150E+01 0.66390727E+02 1.579693 1.515762 -0.716135 2.544061 0.999883 3.174449 8.450371 0.531488 1.222923 -0.723617 0.036223 -0.009366 0.004438 0.037676 -0.007403 -0.000819 -0.002400 0.029379 0.022163 -0.020373 0.007606 0.012767 1.582480 1.991997 -0.207902 0.200050 1.343166 -0.041786 1.412276 0.000000 11 H 2.248527 7.688110 3.534392 0.129781 0.951782 0.66509816E+01 0.63077941E+02 1.669639 1.562332 -1.080197 2.383236 0.996969 3.489588 9.974001 0.469269 1.376234 -0.688105 0.026386 -0.007456 -0.029744 0.040454 -0.007604 -0.001767 0.002122 0.012598 -0.000529 -0.009931 -0.000619 0.010549 1.712600 1.764523 -0.121289 -0.472553 1.357345 0.082481 2.015931 -0.000001 12 H 3.211824 0.105176 4.852262 0.092978 1.306657 0.10334779E+02 0.10857739E+03 1.995867 1.897256 -1.322816 2.241454 0.994279 3.899930 11.435234 0.446361 1.306116 -0.702651 -0.043297 0.013490 -0.013448 0.047302 -0.007432 0.006653 0.001422 0.025754 -0.030424 -0.013692 -0.007432 0.021124 2.001837 2.439434 -0.300987 0.157618 1.717240 -0.015908 1.848836 0.000002 13 H 6.138618 2.442136 18.673183 0.086378 1.170662 0.84609110E+01 0.84969387E+02 1.888883 1.738699 -1.181122 2.307973 0.994817 3.826621 11.147023 0.455195 1.339871 -0.694771 -0.007989 -0.035203 -0.021665 0.042100 -0.005949 0.001305 0.012515 -0.005607 -0.000643 -0.013583 -0.001161 0.014744 1.949646 1.835131 0.458294 0.409962 2.094126 0.535310 1.919682 0.000001 14 H -0.825399 2.123187 19.344383 0.145191 0.916658 0.63952177E+01 0.59315847E+02 1.562000 1.484497 -0.793708 2.528990 0.999779 3.128867 8.490710 0.511041 1.292215 -0.707804 0.017911 -0.035019 -0.005752 0.039752 -0.005303 0.002910 0.013259 0.002563 -0.021384 -0.017810 0.005132 0.012678 1.580719 1.572868 -0.367972 -0.113553 1.832192 0.154562 1.337098 -0.000001 15 H 0.074782 3.800018 20.691242 0.108284 0.892063 0.63544084E+01 0.59940638E+02 1.625118 1.545999 -1.165156 2.325873 0.995258 3.722000 10.819695 0.460347 1.410506 -0.679794 0.038287 -0.007357 0.012849 0.041050 -0.001442 0.001947 0.004245 0.007435 -0.011114 -0.007575 0.001557 0.006018 1.655102 2.168091 -0.028983 0.244081 1.374758 0.007393 1.422458 -0.000001 16 H 5.732010 5.793231 20.800507 0.120479 0.947647 0.68515395E+01 0.65846004E+02 1.698048 1.611739 -1.263666 2.296633 0.994518 3.668096 10.756103 0.448262 1.421781 -0.678572 -0.025094 0.034732 0.016974 0.046088 -0.007504 -0.004244 0.001940 -0.003703 -0.024335 -0.009678 -0.002947 0.012625 1.719089 1.785551 -0.385317 -0.139087 1.923612 0.246608 1.448103 -0.000004 17 H 0.915764 5.170726 18.552768 0.093561 1.014021 0.69299906E+01 0.66446590E+02 1.739694 1.590211 -1.060584 2.371960 0.996527 3.701402 10.660357 0.466829 1.368385 -0.688635 -0.010797 0.010943 0.042126 0.044844 -0.010359 -0.001055 0.004177 0.014536 0.032699 -0.018461 0.005739 0.012722 1.818606 1.504261 -0.058979 -0.364004 1.391017 0.126704 2.560541 -0.000002 18 H -0.578931 5.400745 16.875883 0.119708 0.980509 0.70452244E+01 0.66390836E+02 1.579694 1.515763 -0.716135 2.544061 0.999883 3.174450 8.450374 0.531488 1.222923 -0.723617 -0.036223 0.009366 0.004438 0.037676 -0.007403 0.000819 0.002400 0.029379 0.022163 -0.020373 0.007606 0.012767 1.582480 1.991998 -0.207902 -0.200050 1.343167 0.041786 1.412277 -0.000000 19 H 0.066724 5.138233 14.683891 0.129781 0.951783 0.66509902E+01 0.63078042E+02 1.669641 1.562333 -1.080197 2.383236 0.996969 3.489589 9.974005 0.469269 1.376234 -0.688105 -0.026386 0.007455 -0.029744 0.040454 -0.007604 0.001767 -0.002122 0.012598 -0.000529 -0.009931 -0.000619 0.010549 1.712601 1.764524 -0.121290 0.472554 1.357346 -0.082481 2.015933 -0.000001 20 H 3.625926 4.170271 16.001762 0.092978 1.306658 0.10334788E+02 0.10857750E+03 1.995868 1.897257 -1.322816 2.241454 0.994279 3.899932 11.435241 0.446361 1.306116 -0.702651 0.043297 -0.013490 -0.013448 0.047302 -0.007432 -0.006653 -0.001422 0.025754 -0.030424 -0.013692 -0.007432 0.021124 2.001838 2.439435 -0.300988 -0.157618 1.717241 0.015908 1.848837 0.000002 21 H 0.699133 1.833312 7.523683 0.086377 1.170662 0.84609149E+01 0.84969430E+02 1.888883 1.738699 -1.181122 2.307973 0.994817 3.826621 11.147021 0.455195 1.339871 -0.694771 0.007989 0.035203 -0.021665 0.042100 -0.005949 -0.001305 -0.012515 -0.005607 -0.000642 -0.013583 -0.001161 0.014744 1.949646 1.835130 0.458294 -0.409961 2.094127 -0.535310 1.919682 0.000001 22 H 7.663150 2.152260 8.194883 0.145191 0.916658 0.63952182E+01 0.59315854E+02 1.562000 1.484497 -0.793708 2.528990 0.999779 3.128869 8.490716 0.511041 1.292214 -0.707804 -0.017911 0.035019 -0.005752 0.039752 -0.005303 -0.002910 -0.013259 0.002563 -0.021385 -0.017810 0.005132 0.012678 1.580719 1.572867 -0.367972 0.113553 1.832193 -0.154563 1.337098 -0.000000 23 H 6.762968 0.475430 9.541742 0.108284 0.892063 0.63544049E+01 0.59940596E+02 1.625118 1.545999 -1.165156 2.325874 0.995258 3.721999 10.819691 0.460347 1.410505 -0.679794 -0.038287 0.007357 0.012849 0.041050 -0.001442 -0.001947 -0.004246 0.007435 -0.011114 -0.007575 0.001557 0.006018 1.655102 2.168090 -0.028983 -0.244080 1.374757 -0.007392 1.422458 -0.000001 24 H -3.416759 7.033111 9.651007 0.120479 0.947646 0.68515351E+01 0.65845954E+02 1.698048 1.611739 -1.263666 2.296634 0.994518 3.668095 10.756100 0.448262 1.421781 -0.678572 0.025094 -0.034732 0.016974 0.046088 -0.007504 0.004244 -0.001940 -0.003703 -0.024335 -0.009678 -0.002947 0.012625 1.719088 1.785550 -0.385316 0.139087 1.923612 -0.246607 1.448102 -0.000004 25 H 3.177013 0.895279 14.895732 0.093561 1.014021 0.69299893E+01 0.66446577E+02 1.739694 1.590211 -1.060584 2.371960 0.996527 3.701402 10.660358 0.466829 1.368385 -0.688635 -0.010797 0.010943 -0.042126 0.044844 -0.010358 0.001055 -0.004177 0.014536 0.032699 -0.018461 0.005739 0.012722 1.818606 1.504261 -0.058979 0.364004 1.391017 -0.126704 2.560541 -0.000002 26 H 1.682319 1.125298 16.572617 0.119708 0.980508 0.70452139E+01 0.66390712E+02 1.579692 1.515762 -0.716135 2.544061 0.999883 3.174449 8.450370 0.531489 1.222923 -0.723617 -0.036223 0.009366 -0.004438 0.037676 -0.007403 -0.000819 -0.002400 0.029379 0.022163 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0.042275 0.071546 10.314196 14.963667 3.412846 2.474971 8.575356 1.023351 7.403565 -0.000011 128 O 0.961097 0.653288 21.052263 -0.605557 41.094276 0.58911287E+03 0.14526957E+05 9.498577 7.608482 0.193413 2.102237 0.996713 28.393489 76.230808 0.674064 0.368493 -1.128664 -0.088277 -0.026321 -0.065889 0.113256 -0.019003 -0.025601 -0.004881 -0.031574 -0.262806 -0.093520 0.024724 0.068796 10.872047 15.659329 4.395297 -2.385244 9.521203 -1.753131 7.435610 -0.000002 129 O 2.868914 3.889802 9.541965 -0.698211 48.714380 0.79793965E+03 0.21261433E+05 10.708019 8.938803 -0.177500 1.946271 0.995843 31.199822 87.535650 0.612158 0.375509 -1.121536 -0.026910 0.011934 -0.088207 0.092989 0.052479 0.040216 -0.027104 -0.093895 -0.173524 -0.098343 -0.001481 0.099824 11.869839 10.507120 -1.308896 4.979926 8.620392 -1.618954 16.482005 -0.000008 130 O 1.051345 4.740616 8.716902 -0.620643 38.211212 0.61421330E+03 0.15277714E+05 9.025959 7.746027 0.214248 2.110995 0.995467 28.559205 76.565565 0.672197 0.366328 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0.70892488E+03 0.18245346E+05 9.676997 8.318249 0.185157 2.091185 0.996250 29.107254 78.926086 0.650219 0.366012 -1.134548 -0.019793 0.065424 -0.040088 0.079241 0.013269 -0.011717 0.055818 0.011435 -0.169975 -0.087723 0.033970 0.053753 10.603603 7.970523 0.437980 1.289209 15.189879 1.922711 8.650407 -0.000012 134 O 4.309400 1.188574 9.831629 -0.566712 41.254992 0.69062087E+03 0.17668837E+05 9.496722 8.239167 0.179674 2.089298 0.996393 29.025921 78.623324 0.649501 0.368602 -1.131880 -0.003096 -0.051063 -0.033071 0.060916 -0.004385 -0.039616 -0.058928 0.021911 -0.232082 -0.112688 0.044271 0.068418 10.288788 7.361131 -0.702388 0.394067 14.891540 -1.784786 8.613694 -0.000006 135 O -1.414646 4.689311 9.729277 -0.590287 38.946250 0.56439845E+03 0.13808787E+05 9.232578 7.505931 0.083088 2.069310 0.995974 28.412600 76.699408 0.668778 0.374330 -1.121015 -0.079046 -0.034310 -0.054613 0.102019 -0.019760 -0.037922 -0.029805 -0.021817 -0.291784 -0.113822 0.042275 0.071546 10.314200 14.963673 3.412847 -2.474972 8.575360 -1.023352 7.403569 -0.000011 136 O 5.876653 3.622159 9.902763 -0.605557 41.094312 0.58911354E+03 0.14526977E+05 9.498584 7.608487 0.193411 2.102237 0.996713 28.393496 76.230841 0.674064 0.368493 -1.128664 0.088277 0.026321 -0.065889 0.113256 -0.019003 0.025601 0.004881 -0.031574 -0.262806 -0.093521 0.024724 0.068797 10.872056 15.659339 4.395301 2.385244 9.521214 1.753133 7.435615 -0.000002 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is -0.000140 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= 3480 The rms potential error without charges in kcal/mol is= 4.58548 The rms potential error with partial charges in kcal/mol is= 1.48097 The RRMSE value at monopole order= 0.32297 The rms potential error with partial charges and cloud penetration in kcal/mol is= 1.47673 The RRMSE value at monopole order with cloud penetration is= 0.32205 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.34753 The RRMSE value at dipole order= 0.07579 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.33563 The RRMSE value at dipole order with cloud penetration= 0.07319 ****************************************************** 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.