64 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 9.673900 0.000000 0.000000 }, { -4.520735 10.032386 0.000000 }, { -0.201615 -3.334659 11.058709 }] Er 0.223050 9.114315 2.803714 2.070880 Er 3.014605 3.158043 3.649263 2.114425 Er 4.728500 -2.416588 8.254995 2.070881 Er 1.936945 3.539684 7.409446 2.114424 H 8.105873 2.025793 3.811937 0.136962 H -0.077494 1.497337 1.761652 0.130743 H -0.981879 0.214270 6.535697 0.131201 H -3.154323 4.671934 7.246772 0.136962 H 5.029044 5.200390 9.297057 0.130742 H 5.933429 6.483457 4.523012 0.131201 C 5.730680 1.199249 4.347179 0.652737 C 6.492791 2.334451 4.977525 -0.035999 C 7.781892 2.557767 4.503106 -0.092698 C 6.026928 3.145635 6.030314 -0.035020 C 4.670186 2.994338 6.645178 0.615362 C 2.431500 0.924373 1.236364 0.715004 C 1.177742 0.476352 0.562888 -0.048205 C -0.048732 0.894119 1.053895 -0.120994 C -3.492316 6.265230 10.550008 -0.020752 C -2.163584 5.907874 9.921874 0.653182 C 1.255232 0.906562 5.430932 0.689915 C 0.585310 -0.458461 5.489543 -0.042025 C -0.625373 -0.542521 6.127631 -0.111158 C -3.391769 8.439078 4.884632 -0.002003 C -2.048057 8.457244 4.228850 0.611737 C -0.779130 5.498478 6.711530 0.652738 C -1.541241 4.363276 6.081184 -0.035999 C -2.830342 4.139960 6.555603 -0.092699 C -1.075378 3.552092 5.028395 -0.035022 C 0.281364 3.703389 4.413531 0.615362 C 2.520050 5.773354 9.822345 0.715005 C 3.773808 6.221375 10.495821 -0.048207 C 5.000282 5.803608 10.004814 -0.120979 C 8.443866 0.432497 0.508701 -0.020740 C 7.115134 0.789853 1.136835 0.653181 C 3.696318 5.791165 5.627777 0.689914 C 4.366240 7.156188 5.569166 -0.042026 C 5.576923 7.240248 4.931078 -0.111157 C 8.343319 -1.741351 6.174077 -0.002002 C 6.999607 -1.759517 6.829859 0.611737 O 6.230299 0.063634 4.406896 -0.573616 O 4.656631 1.407021 3.684762 -0.743738 O 3.665737 2.702093 5.900927 -0.771237 O 4.512504 3.235477 7.848366 -0.556551 O 3.339474 0.081791 1.398927 -0.671883 O 2.499971 2.122261 1.652171 -0.712072 O -1.478963 6.873974 9.509384 -0.764504 O -1.859019 4.704558 9.806863 -0.564332 O 1.141121 1.587003 6.498097 -0.728490 O 1.787871 1.274172 4.364872 -0.608013 O 3.446026 -0.958015 4.777362 -0.677287 O -1.870864 7.881781 3.129615 -0.641581 O -1.278749 6.634093 6.651813 -0.573616 O 0.294919 5.290706 7.373947 -0.743739 O 1.285813 3.995634 5.157782 -0.771236 O 0.439046 3.462250 3.210343 -0.556551 O 1.612076 6.615936 9.659782 -0.671882 O 2.451579 4.575466 9.406538 -0.712072 O 6.430513 -0.176247 1.549325 -0.764505 O 6.810569 1.993169 1.251846 -0.564331 O 3.810429 5.110724 4.560612 -0.728490 O 3.163679 5.423555 6.693837 -0.608013 O 1.505524 7.655742 6.281347 -0.677287 O 6.822414 -1.184054 7.929094 -0.641582 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 Er 0.223050 9.114315 2.803714 2.070880 78.528786 0.16986883E+04 0.50042184E+05 12.137497 11.103158 2.179355 2.479766 0.999979 67.029304 148.097595 0.763964 0.272151 -1.328010 0.020585 -0.024774 -0.047181 0.057128 -0.164995 0.041688 0.060331 -0.194420 -0.056958 -0.205739 0.000037 0.205703 13.160047 15.937031 2.423210 -2.228499 10.258724 -1.839049 13.284385 0.000019 2 Er 3.014605 3.158043 3.649263 2.114425 85.143797 0.18111649E+04 0.54026733E+05 12.716349 11.422635 2.241322 2.500861 0.999945 66.398683 145.931691 0.760063 0.270151 -1.335167 0.034555 0.007155 -0.026822 0.044324 0.031616 -0.044303 -0.146749 -0.019937 -0.032609 -0.146047 -0.020188 0.166235 13.980943 13.830790 0.454888 0.931617 15.381191 3.660382 12.730847 -0.000017 3 Er 4.728500 -2.416588 8.254995 2.070881 78.528636 0.16986845E+04 0.50042039E+05 12.137477 11.103142 2.179358 2.479767 0.999979 67.029284 148.097483 0.763965 0.272151 -1.328011 -0.020584 0.024773 0.047177 0.057124 -0.164996 0.041688 0.060332 -0.194421 -0.056961 -0.205741 0.000036 0.205705 13.160023 15.937003 2.423209 -2.228490 10.258707 -1.839042 13.284359 0.000020 4 Er 1.936945 3.539684 7.409446 2.114424 85.143896 0.18111680E+04 0.54026848E+05 12.716359 11.422645 2.241323 2.500861 0.999945 66.398730 145.931841 0.760062 0.270151 -1.335167 -0.034555 -0.007156 0.026824 0.044326 0.031617 -0.044303 -0.146750 -0.019937 -0.032609 -0.146048 -0.020188 0.166236 13.980953 13.830800 0.454885 0.931612 15.381205 3.660379 12.730852 -0.000016 5 H 8.105873 2.025793 3.811937 0.136962 0.866734 0.61773470E+01 0.57828617E+02 1.601874 1.531344 -1.117708 2.373200 0.996229 3.508191 10.141320 0.459611 1.423556 -0.678601 0.013838 -0.022969 -0.033077 0.042582 -0.001472 -0.005657 0.012696 -0.003850 -0.004939 -0.013337 -0.001558 0.014895 1.638519 1.531895 -0.102928 -0.211114 1.595905 0.389880 1.787756 0.000007 6 H -0.077494 1.497337 1.761652 0.130743 0.955544 0.66833877E+01 0.63867889E+02 1.711473 1.592794 -1.282234 2.287906 0.994078 3.657936 10.715560 0.450263 1.423489 -0.677990 -0.000993 0.030003 0.025183 0.039184 0.000814 -0.002563 0.005858 0.001045 0.008098 -0.006671 -0.000395 0.007066 1.777275 1.518412 -0.017006 -0.009039 1.701060 0.575922 2.112354 0.000007 7 H -0.981879 0.214270 6.535697 0.131201 1.079293 0.81946085E+01 0.81427239E+02 1.783813 1.711663 -1.123424 2.365395 0.995800 3.530590 10.143606 0.459753 1.340725 -0.696472 -0.015572 0.030763 0.022939 0.041413 -0.004992 -0.008767 0.009353 -0.006153 -0.012750 -0.012767 -0.003105 0.015872 1.804939 1.698276 -0.209248 -0.159192 2.203915 0.194668 1.512627 0.000020 8 H -3.154323 4.671934 7.246772 0.136962 0.866736 0.61773571E+01 0.57828734E+02 1.601875 1.531345 -1.117708 2.373199 0.996229 3.508193 10.141328 0.459611 1.423556 -0.678601 -0.013838 0.022969 0.033077 0.042582 -0.001472 -0.005657 0.012696 -0.003850 -0.004939 -0.013337 -0.001559 0.014896 1.638520 1.531896 -0.102928 -0.211114 1.595906 0.389881 1.787758 0.000007 9 H 5.029044 5.200390 9.297057 0.130742 0.955548 0.66834162E+01 0.63868203E+02 1.711475 1.592795 -1.282230 2.287908 0.994078 3.657935 10.715546 0.450264 1.423485 -0.677990 0.000993 -0.030004 -0.025183 0.039184 0.000814 -0.002564 0.005858 0.001045 0.008097 -0.006670 -0.000395 0.007066 1.777278 1.518411 -0.017006 -0.009039 1.701064 0.575926 2.112360 0.000007 10 H 5.933429 6.483457 4.523012 0.131201 1.079294 0.81946104E+01 0.81427205E+02 1.783808 1.711659 -1.123425 2.365395 0.995800 3.530585 10.143565 0.459756 1.340718 -0.696474 0.015572 -0.030763 -0.022939 0.041413 -0.004992 -0.008767 0.009353 -0.006153 -0.012749 -0.012767 -0.003105 0.015872 1.804935 1.698272 -0.209248 -0.159191 2.203909 0.194667 1.512624 0.000021 11 C 5.730680 1.199249 4.347179 0.652737 21.558485 0.24089245E+03 0.49979814E+04 7.420898 5.694061 -0.401666 1.938496 0.998137 22.529196 65.510166 0.584901 0.504722 -0.991561 -0.037016 -0.035534 -0.018149 0.054427 0.006230 -0.100439 -0.046535 0.110129 0.205362 -0.107438 -0.047186 0.154624 8.570723 9.660547 0.934899 2.682729 10.102953 1.739358 5.948669 0.000016 12 C 6.492791 2.334451 4.977525 -0.035999 38.738618 0.45956707E+03 0.10888480E+05 9.941427 7.154670 0.047620 2.024707 0.998946 27.438405 77.618459 0.618908 0.417697 -1.069921 0.027256 0.014725 0.015361 0.034579 -0.010687 0.005643 -0.026437 -0.012022 0.025379 -0.023245 -0.011389 0.034634 12.000230 14.450168 3.245082 -0.662140 12.486268 4.921696 9.064254 0.000002 13 C 7.781892 2.557767 4.503106 -0.092698 34.965179 0.44768799E+03 0.10674361E+05 9.575051 7.271595 -0.185024 1.929834 0.997913 29.420671 87.075704 0.579995 0.442910 -1.040871 -0.008203 0.022749 0.006529 0.025049 -0.023938 0.004378 -0.024793 -0.036339 0.063325 -0.041556 -0.003221 0.044777 11.176606 15.677994 3.813643 -0.702353 10.075989 3.020090 7.775836 -0.000013 14 C 6.026928 3.145635 6.030314 -0.035020 37.975348 0.45187184E+03 0.10660858E+05 9.800024 7.086383 0.120063 2.047283 0.999274 27.376308 77.274078 0.622965 0.416740 -1.070555 0.044013 0.002158 0.001698 0.044098 -0.007490 0.015779 -0.013375 -0.017146 0.032945 -0.021731 -0.006273 0.028005 11.781246 16.232178 1.957991 -2.265507 10.429345 3.800057 8.682216 0.000003 15 C 4.670186 2.994338 6.645178 0.615362 22.152742 0.25258005E+03 0.52758018E+04 7.383762 5.718872 -0.173379 1.995444 0.999217 22.838897 65.527862 0.603898 0.485571 -1.006341 -0.044600 -0.031049 0.004709 0.054547 -0.000241 0.041897 -0.005655 -0.224954 -0.171573 -0.114546 -0.026698 0.141243 8.398232 11.926748 0.748631 -0.487021 5.070329 1.296332 8.197620 0.000022 16 C 2.431500 0.924373 1.236364 0.715004 21.004126 0.23094125E+03 0.47547812E+04 7.409292 5.659555 -0.525063 1.909535 0.998052 22.048946 64.464930 0.571983 0.520109 -0.981343 0.069223 0.028442 0.018807 0.077165 0.001893 -0.085285 -0.033845 0.009234 0.153892 -0.083505 -0.030273 0.113778 8.479664 10.244512 -0.016244 3.098766 7.723619 2.117456 7.470859 0.000009 17 C 1.177742 0.476352 0.562888 -0.048205 39.932544 0.45289993E+03 0.10704324E+05 10.197755 7.116940 0.058445 2.028796 0.999195 27.535781 78.106789 0.617922 0.419388 -1.067549 -0.048059 -0.009877 -0.014582 0.051185 -0.005884 -0.001871 -0.018187 -0.062429 -0.044705 -0.026270 -0.018363 0.044634 12.562512 17.227715 0.373127 2.138063 7.440943 4.485734 13.018876 -0.000002 18 C -0.048732 0.894119 1.053895 -0.120994 36.063814 0.44158832E+03 0.10479035E+05 9.654006 7.131429 -0.029085 1.969551 0.999132 29.667316 87.220544 0.597634 0.431884 -1.048835 0.005861 -0.002750 -0.027608 0.028357 0.001425 -0.001836 -0.015254 -0.083714 0.012974 -0.044098 -0.001310 0.045408 11.263496 16.746215 0.173476 0.890867 6.856162 3.417551 10.188112 -0.000013 19 C -3.492316 6.265230 10.550008 -0.020752 40.022896 0.45209291E+03 0.10673750E+05 10.188809 7.105179 -0.050497 1.990583 0.999035 27.403915 77.530916 0.619531 0.418749 -1.068630 -0.042220 -0.000709 0.020099 0.046766 0.001733 0.002595 -0.033079 -0.069453 -0.014945 -0.033195 -0.022158 0.055354 12.500617 17.755327 -0.042892 -0.955173 7.283361 4.238001 12.463162 -0.000008 20 C -2.163584 5.907874 9.921874 0.653182 20.777689 0.24698899E+03 0.51484841E+04 7.246047 5.776626 -0.480330 1.911533 0.998023 22.575948 65.462452 0.579965 0.506643 -0.992180 0.065345 0.024054 -0.029250 0.075526 0.018182 0.076168 0.018700 0.047212 0.227097 -0.068717 -0.053933 0.122650 8.058751 10.032414 -0.528395 -3.311252 7.432979 0.696236 6.710859 0.000008 21 C 1.255232 0.906562 5.430932 0.689915 20.483129 0.23725330E+03 0.49034017E+04 7.231732 5.687662 -0.510214 1.911910 0.997346 22.126616 64.198582 0.579608 0.511313 -0.988427 0.034021 0.065059 0.010820 0.074210 -0.065228 0.032002 -0.013216 0.135538 -0.085597 -0.079796 -0.036791 0.116587 8.321707 6.470396 2.976456 -1.423531 11.364456 0.197772 7.130268 0.000014 22 C 0.585310 -0.458461 5.489543 -0.042025 37.941485 0.44763874E+03 0.10532121E+05 9.803850 7.038696 0.126035 2.048669 0.999269 27.336082 76.958402 0.627234 0.415038 -1.072062 -0.024530 -0.035964 0.007128 0.044112 -0.003309 0.016508 0.002073 0.014862 0.118216 -0.028398 -0.015846 0.044245 12.004530 12.828366 3.360512 -3.287834 16.748623 0.105548 6.436600 -0.000007 23 C -0.625373 -0.542521 6.127631 -0.111158 34.622257 0.43300777E+03 0.10234538E+05 9.422765 7.073715 -0.140771 1.935323 0.999004 29.592408 87.088246 0.598002 0.433342 -1.046989 0.005153 -0.018231 -0.001829 0.019033 -0.017036 0.018298 0.010695 0.000900 0.123061 -0.042592 -0.004023 0.046615 11.125224 13.591954 4.044235 -3.344148 13.555280 -0.860870 6.228439 -0.000007 24 C -3.391769 8.439078 4.884632 -0.002003 37.341581 0.43813745E+03 0.10268827E+05 9.771885 7.029588 -0.067475 1.997097 0.998772 26.898764 75.952428 0.617895 0.422942 -1.065419 -0.029409 -0.009639 0.013394 0.033722 -0.001244 0.021840 0.001897 0.004852 0.111657 -0.024844 -0.020198 0.045042 11.823532 14.937386 2.597317 -4.243018 13.664229 -0.143487 6.868982 -0.000002 25 C -2.048057 8.457244 4.228850 0.611737 21.641162 0.26161831E+03 0.55105032E+04 7.312392 5.838665 -0.321523 1.947086 0.998996 23.019493 66.231386 0.595104 0.488641 -1.005182 0.031063 -0.013212 -0.007148 0.034504 -0.023539 0.060706 -0.051323 -0.170090 -0.035976 -0.115054 -0.007939 0.122992 8.183661 11.343576 1.701306 -2.123702 5.704682 0.598549 7.502727 0.000021 26 C -0.779130 5.498478 6.711530 0.652738 21.558468 0.24089220E+03 0.49979753E+04 7.420896 5.694060 -0.401666 1.938496 0.998137 22.529187 65.510143 0.584901 0.504722 -0.991561 0.037016 0.035534 0.018149 0.054427 0.006230 -0.100439 -0.046535 0.110128 0.205360 -0.107437 -0.047186 0.154623 8.570721 9.660544 0.934901 2.682728 10.102951 1.739358 5.948667 0.000017 27 C -1.541241 4.363276 6.081184 -0.035999 38.738617 0.45956697E+03 0.10888478E+05 9.941430 7.154671 0.047619 2.024707 0.998946 27.438404 77.618472 0.618908 0.417697 -1.069921 -0.027257 -0.014725 -0.015360 0.034579 -0.010687 0.005642 -0.026438 -0.012024 0.025378 -0.023245 -0.011389 0.034635 12.000233 14.450172 3.245084 -0.662140 12.486272 4.921698 9.064256 0.000003 28 C -2.830342 4.139960 6.555603 -0.092699 34.965220 0.44768854E+03 0.10674378E+05 9.575061 7.271601 -0.185023 1.929835 0.997913 29.420692 87.075804 0.579995 0.442910 -1.040871 0.008203 -0.022751 -0.006528 0.025050 -0.023937 0.004377 -0.024793 -0.036341 0.063326 -0.041557 -0.003221 0.044778 11.176619 15.678016 3.813649 -0.702353 10.076000 3.020093 7.775842 -0.000013 29 C -1.075378 3.552092 5.028395 -0.035022 37.975404 0.45187265E+03 0.10660881E+05 9.800032 7.086389 0.120062 2.047282 0.999274 27.376335 77.274166 0.622965 0.416740 -1.070555 -0.044013 -0.002159 -0.001697 0.044098 -0.007490 0.015779 -0.013374 -0.017147 0.032945 -0.021731 -0.006273 0.028003 11.781255 16.232189 1.957990 -2.265512 10.429353 3.800061 8.682224 0.000000 30 C 0.281364 3.703389 4.413531 0.615362 22.152701 0.25257947E+03 0.52757865E+04 7.383752 5.718865 -0.173376 1.995445 0.999217 22.838872 65.527763 0.603899 0.485571 -1.006342 0.044599 0.031050 -0.004708 0.054547 -0.000240 0.041896 -0.005656 -0.224954 -0.171573 -0.114545 -0.026698 0.141243 8.398220 11.926727 0.748630 -0.487020 5.070322 1.296331 8.197611 0.000023 31 C 2.520050 5.773354 9.822345 0.715005 21.004117 0.23094123E+03 0.47547794E+04 7.409282 5.659550 -0.525055 1.909538 0.998052 22.048925 64.464800 0.571984 0.520108 -0.981344 -0.069222 -0.028442 -0.018808 0.077165 0.001892 -0.085285 -0.033845 0.009234 0.153886 -0.083505 -0.030272 0.113777 8.479650 10.244481 -0.016242 3.098760 7.723615 2.117456 7.470853 0.000010 32 C 3.773808 6.221375 10.495821 -0.048207 39.932625 0.45290128E+03 0.10704363E+05 10.197767 7.116951 0.058446 2.028797 0.999195 27.535811 78.106875 0.617921 0.419388 -1.067549 0.048058 0.009877 0.014582 0.051184 -0.005885 -0.001871 -0.018187 -0.062432 -0.044709 -0.026271 -0.018365 0.044636 12.562524 17.227713 0.373132 2.138073 7.440954 4.485746 13.018906 0.000002 33 C 5.000282 5.803608 10.004814 -0.120979 36.063166 0.44157939E+03 0.10478762E+05 9.653862 7.131335 -0.029048 1.969566 0.999132 29.667008 87.219159 0.597642 0.431881 -1.048838 -0.005861 0.002748 0.027609 0.028358 0.001425 -0.001836 -0.015255 -0.083717 0.012967 -0.044098 -0.001312 0.045411 11.263316 16.745895 0.173468 0.890839 6.856079 3.417511 10.187973 -0.000018 34 C 8.443866 0.432497 0.508701 -0.020740 40.022867 0.45209192E+03 0.10673725E+05 10.188820 7.105180 -0.050509 1.990580 0.999034 27.403892 77.530963 0.619530 0.418750 -1.068629 0.042221 0.000708 -0.020098 0.046765 0.001733 0.002595 -0.033079 -0.069452 -0.014940 -0.033196 -0.022158 0.055353 12.500635 17.755371 -0.042886 -0.955164 7.283366 4.238001 12.463169 -0.000011 35 C 7.115134 0.789853 1.136835 0.653181 20.777708 0.24698918E+03 0.51484912E+04 7.246060 5.776634 -0.480337 1.911530 0.998023 22.575996 65.462700 0.579964 0.506644 -0.992179 -0.065346 -0.024054 0.029250 0.075526 0.018182 0.076168 0.018700 0.047214 0.227099 -0.068717 -0.053933 0.122651 8.058768 10.032447 -0.528396 -3.311260 7.432988 0.696237 6.710870 0.000005 36 C 3.696318 5.791165 5.627777 0.689914 20.483153 0.23725360E+03 0.49034100E+04 7.231739 5.687666 -0.510218 1.911909 0.997346 22.126639 64.198681 0.579608 0.511313 -0.988427 -0.034021 -0.065059 -0.010820 0.074210 -0.065228 0.032002 -0.013216 0.135538 -0.085599 -0.079796 -0.036791 0.116587 8.321716 6.470401 2.976459 -1.423531 11.364473 0.197775 7.130273 0.000013 37 C 4.366240 7.156188 5.569166 -0.042026 37.941590 0.44764009E+03 0.10532161E+05 9.803869 7.038708 0.126032 2.048667 0.999269 27.336130 76.958588 0.627234 0.415038 -1.072062 0.024529 0.035964 -0.007129 0.044112 -0.003309 0.016507 0.002073 0.014861 0.118215 -0.028398 -0.015846 0.044244 12.004554 12.828388 3.360520 -3.287839 16.748664 0.105550 6.436610 -0.000004 38 C 5.576923 7.240248 4.931078 -0.111157 34.622249 0.43300767E+03 0.10234533E+05 9.422759 7.073711 -0.140769 1.935323 0.999004 29.592411 87.088210 0.598003 0.433342 -1.046989 -0.005154 0.018231 0.001828 0.019034 -0.017036 0.018298 0.010696 0.000899 0.123059 -0.042592 -0.004022 0.046614 11.125215 13.591944 4.044231 -3.344144 13.555268 -0.860869 6.228434 -0.000011 39 C 8.343319 -1.741351 6.174077 -0.002002 37.341573 0.43813724E+03 0.10268821E+05 9.771887 7.029589 -0.067475 1.997097 0.998772 26.898759 75.952438 0.617895 0.422942 -1.065418 0.029409 0.009639 -0.013394 0.033722 -0.001244 0.021840 0.001897 0.004851 0.111659 -0.024844 -0.020198 0.045042 11.823535 14.937387 2.597314 -4.243022 13.664234 -0.143484 6.868986 -0.000005 40 C 6.999607 -1.759517 6.829859 0.611737 21.641141 0.26161800E+03 0.55104963E+04 7.312390 5.838663 -0.321520 1.947087 0.998996 23.019509 66.231477 0.595104 0.488642 -1.005181 -0.031063 0.013212 0.007148 0.034504 -0.023539 0.060706 -0.051323 -0.170089 -0.035976 -0.115054 -0.007939 0.122992 8.183659 11.343571 1.701304 -2.123701 5.704680 0.598550 7.502726 0.000023 41 O 6.230299 0.063634 4.406896 -0.573616 34.775549 0.57872076E+03 0.14165697E+05 8.468367 7.498527 0.291474 2.149729 0.994445 27.787412 73.619343 0.686789 0.364346 -1.135189 0.041694 0.028076 0.057074 0.076054 -0.035789 -0.077625 -0.051482 -0.020945 0.058764 -0.112601 0.027233 0.085369 9.076994 8.196425 -2.363430 1.214733 12.665275 -0.852989 6.369284 -0.000005 42 O 4.656631 1.407021 3.684762 -0.743738 52.044877 0.90097363E+03 0.24759067E+05 11.294721 9.511886 -0.282115 1.889073 0.996786 32.924180 93.960937 0.591877 0.376576 -1.120188 0.029336 -0.021756 0.042133 0.055759 0.016143 -0.010207 -0.037857 0.160640 0.178478 -0.119240 0.044123 0.075117 12.739934 18.712814 -1.136416 4.296463 9.309404 1.244546 10.197585 -0.000010 43 O 3.665737 2.702093 5.900927 -0.771237 53.214027 0.91288104E+03 0.25177246E+05 11.474623 9.575985 -0.200715 1.910266 0.997541 33.247521 95.160224 0.589560 0.376690 -1.119726 0.072095 -0.078462 0.020825 0.108571 0.002092 0.063031 0.000896 -0.100441 -0.262857 -0.121992 0.027884 0.094108 13.172593 19.080600 2.800901 4.395233 10.196434 2.623074 10.240745 -0.000005 44 O 4.512504 3.235477 7.848366 -0.556551 30.853224 0.48689027E+03 0.11441634E+05 7.786548 6.839784 0.569801 2.228683 0.997753 27.647535 72.337926 0.723376 0.360317 -1.135606 0.083370 0.018162 0.020470 0.087746 -0.029415 0.007890 0.015657 -0.193760 0.170636 -0.130235 0.048873 0.081362 8.207924 6.571655 -0.449733 -0.934473 6.228402 2.037609 11.823716 0.000013 45 O 3.339474 0.081791 1.398927 -0.671883 43.424749 0.72381284E+03 0.18791619E+05 9.948778 8.478039 -0.041934 2.010203 0.994924 30.019876 82.702258 0.633538 0.372388 -1.125688 -0.043439 0.059369 -0.080997 0.109417 -0.015954 -0.062416 -0.027570 0.005497 0.099520 -0.072889 -0.005491 0.078380 10.913526 14.375075 -3.699704 3.404411 8.054336 -0.970659 10.311168 -0.000009 46 O 2.499971 2.122261 1.652171 -0.712072 40.975166 0.65402222E+03 0.16590743E+05 9.522704 8.009712 0.166151 2.060653 0.996143 30.673336 84.124072 0.656387 0.367852 -1.126691 -0.036423 -0.054948 -0.088847 0.110633 -0.008058 -0.050664 -0.022405 -0.051892 0.052135 -0.069628 0.014879 0.054750 10.391425 7.285572 1.041580 1.189450 12.719271 4.868238 11.169431 0.000020 47 O -1.478963 6.873974 9.509384 -0.764504 44.726212 0.73435280E+03 0.19161616E+05 10.089723 8.465314 0.096432 2.017106 0.998337 31.932269 88.604883 0.641455 0.365942 -1.129000 -0.074521 -0.098067 0.080527 0.147157 0.036393 0.045182 0.009902 0.043002 0.161285 -0.071012 -0.012577 0.083589 11.217051 13.923604 3.441369 -5.471025 8.192854 -1.833732 11.534694 -0.000016 48 O -1.859019 4.704558 9.806863 -0.564332 27.939400 0.47437753E+03 0.11070286E+05 7.185150 6.698776 0.723847 2.266872 0.998080 27.918603 72.686490 0.739900 0.354730 -1.140565 -0.000561 0.012993 -0.006807 0.014679 -0.007918 0.074647 0.017755 -0.126003 0.103548 -0.118397 0.041894 0.076503 7.231210 6.025923 -1.680119 -0.656736 9.362501 1.261524 6.305205 -0.000014 49 O 1.141121 1.587003 6.498097 -0.728490 39.325535 0.66959708E+03 0.17064826E+05 9.227390 8.068555 0.206811 2.065909 0.997404 30.903197 84.606823 0.659187 0.364594 -1.130605 -0.030259 -0.072741 -0.069061 0.104768 -0.041261 0.003156 0.022149 0.074582 -0.008918 -0.062017 0.004256 0.057760 10.090707 7.121958 1.806125 0.452872 13.870256 4.171914 9.279909 0.000006 50 O 1.787871 1.274172 4.364872 -0.608013 39.384182 0.68960847E+03 0.17664783E+05 9.300412 8.290297 -0.129553 2.004294 0.993060 28.879814 78.687258 0.639781 0.373739 -1.126162 -0.014724 -0.052937 0.021369 0.058955 -0.056339 0.021026 -0.019138 0.122588 0.065959 -0.095166 0.011397 0.083769 9.995924 9.424638 2.034680 -2.957837 10.017167 -2.068973 10.545968 -0.000015 51 O 3.446026 -0.958015 4.777362 -0.677287 40.580743 0.72464108E+03 0.18816337E+05 9.497688 8.470609 0.077849 2.032660 0.996003 30.610370 84.304547 0.635267 0.371311 -1.126633 -0.051494 0.014972 0.063601 0.083192 0.041134 0.074920 -0.013450 -0.072494 -0.199870 -0.122316 0.031029 0.091287 10.313788 14.280009 3.627352 0.967092 9.329763 -0.106957 7.331594 -0.000002 52 O -1.870864 7.881781 3.129615 -0.641581 29.583621 0.51428408E+03 0.12229381E+05 7.421160 6.935084 0.726413 2.251995 0.999030 28.782532 75.301280 0.734468 0.350697 -1.145420 -0.106944 -0.035943 0.007293 0.113058 -0.023248 0.019818 -0.008143 -0.167435 0.207615 -0.123279 0.047433 0.075846 7.477192 6.164711 0.173699 -1.413369 6.398334 0.961031 9.868531 -0.000008 53 O -1.278749 6.634093 6.651813 -0.573616 34.775602 0.57872186E+03 0.14165731E+05 8.468376 7.498534 0.291474 2.149728 0.994445 27.787438 73.619436 0.686788 0.364346 -1.135189 -0.041693 -0.028076 -0.057075 0.076053 -0.035789 -0.077625 -0.051482 -0.020946 0.058765 -0.112601 0.027232 0.085369 9.077004 8.196435 -2.363432 1.214734 12.665290 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0.015658 -0.193763 0.170625 -0.130234 0.048870 0.081364 8.207960 6.571683 -0.449736 -0.934478 6.228428 2.037621 11.823769 0.000011 57 O 1.612076 6.615936 9.659782 -0.671882 43.424758 0.72381331E+03 0.18791635E+05 9.948781 8.478044 -0.041935 2.010203 0.994924 30.019878 82.702279 0.633537 0.372388 -1.125688 0.043439 -0.059368 0.080998 0.109418 -0.015953 -0.062417 -0.027570 0.005497 0.099519 -0.072890 -0.005491 0.078381 10.913527 14.375062 -3.699697 3.404415 8.054336 -0.970661 10.311183 -0.000008 58 O 2.451579 4.575466 9.406538 -0.712072 40.974859 0.65401616E+03 0.16590547E+05 9.522648 8.009668 0.166165 2.060659 0.996143 30.673245 84.123657 0.656390 0.367851 -1.126692 0.036424 0.054946 0.088849 0.110634 -0.008060 -0.050663 -0.022407 -0.051892 0.052132 -0.069629 0.014879 0.054749 10.391362 7.285522 1.041570 1.189437 12.719203 4.868205 11.169360 0.000020 59 O 6.430513 -0.176247 1.549325 -0.764505 44.726439 0.73435714E+03 0.19161760E+05 10.089760 8.465341 0.096424 2.017103 0.998337 31.932347 88.605206 0.641454 0.365942 -1.129000 0.074521 0.098069 -0.080526 0.147157 0.036395 0.045183 0.009903 0.043006 0.161290 -0.071015 -0.012576 0.083591 11.217097 13.923670 3.441387 -5.471054 8.192883 -1.833741 11.534738 -0.000017 60 O 6.810569 1.993169 1.251846 -0.564331 27.939611 0.47438225E+03 0.11070426E+05 7.185195 6.698817 0.723833 2.266867 0.998080 27.918674 72.686832 0.739897 0.354731 -1.140564 0.000560 -0.012993 0.006808 0.014680 -0.007920 0.074648 0.017757 -0.126006 0.103543 -0.118399 0.041896 0.076503 7.231256 6.025965 -1.680133 -0.656743 9.362558 1.261533 6.305245 -0.000012 61 O 3.810429 5.110724 4.560612 -0.728490 39.325546 0.66959718E+03 0.17064830E+05 9.227392 8.068555 0.206810 2.065909 0.997404 30.903202 84.606841 0.659187 0.364594 -1.130605 0.030258 0.072740 0.069062 0.104768 -0.041260 0.003156 0.022150 0.074583 -0.008918 -0.062017 0.004257 0.057761 10.090711 7.121957 1.806124 0.452872 13.870263 4.171919 9.279912 0.000004 62 O 3.163679 5.423555 6.693837 -0.608013 39.384189 0.68960861E+03 0.17664789E+05 9.300415 8.290299 -0.129556 2.004293 0.993060 28.879819 78.687288 0.639781 0.373739 -1.126162 0.014723 0.052936 -0.021369 0.058955 -0.056338 0.021026 -0.019138 0.122587 0.065958 -0.095165 0.011396 0.083769 9.995927 9.424641 2.034681 -2.957839 10.017173 -2.068972 10.545968 -0.000015 63 O 1.505524 7.655742 6.281347 -0.677287 40.580764 0.72464152E+03 0.18816352E+05 9.497693 8.470613 0.077845 2.032658 0.996003 30.610373 84.304579 0.635267 0.371311 -1.126633 0.051494 -0.014971 -0.063601 0.083192 0.041134 0.074920 -0.013450 -0.072495 -0.199871 -0.122317 0.031029 0.091288 10.313794 14.280014 3.627356 0.967098 9.329768 -0.106952 7.331600 -0.000002 64 O 6.822414 -1.184054 7.929094 -0.641582 29.584024 0.51429329E+03 0.12229660E+05 7.421246 6.935162 0.726386 2.251984 0.999030 28.782663 75.301919 0.734461 0.350698 -1.145418 0.106944 0.035943 -0.007294 0.113058 -0.023248 0.019816 -0.008147 -0.167433 0.207613 -0.123278 0.047431 0.075847 7.477280 6.164783 0.173706 -1.413390 6.398405 0.961039 9.868650 -0.000010 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 0.000061 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= 37342 The rms potential error without charges in kcal/mol is= 16.30593 The rms potential error with partial charges in kcal/mol is= 1.21586 The RRMSE value at monopole order= 0.07457 The rms potential error with partial charges and cloud penetration in kcal/mol is= 1.20892 The RRMSE value at monopole order with cloud penetration is= 0.07414 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.45177 The RRMSE value at dipole order= 0.02771 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.44782 The RRMSE value at dipole order with cloud penetration= 0.02746 ****************************************************** 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.