94 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 7.942000 0.000000 0.000000 }, { 3.970996 7.474996 0.000000 }, { 1.556323 -0.000002 19.582252 }] Tb 10.736771 6.919902 9.551048 2.046338 Tb 5.925383 6.919903 0.240078 2.047646 Tb 2.732548 0.555092 10.031204 2.046338 Tb 7.543936 0.555091 19.342174 2.047645 H 4.563950 3.990152 6.301569 0.138545 H 3.092197 4.123207 5.780681 0.135662 H 3.645795 6.030826 4.592038 0.104090 H 8.209151 3.954272 9.027418 0.152091 H 9.136937 3.283017 7.960185 0.137726 H 7.409456 3.414578 6.370107 0.104570 H 6.476111 4.081347 7.437339 0.105730 H 7.505653 5.679501 5.921673 0.146785 H 8.889336 5.337146 6.583553 0.132518 H 4.156207 3.990153 3.489557 0.136951 H 5.627960 4.123207 4.010445 0.133868 H 5.074360 6.030826 5.199088 0.104616 H 8.453006 3.954273 0.763708 0.151644 H 7.525221 3.283018 1.830941 0.136219 H 9.252701 3.414578 3.421019 0.103977 H 10.186046 4.081348 2.353787 0.105900 H 9.156503 5.679502 3.869453 0.146802 H 7.772820 5.337147 3.207573 0.132038 H 8.905369 3.484842 13.280683 0.138545 H 10.377122 3.351787 13.801571 0.135662 H 9.823524 1.444168 14.990214 0.104091 H 5.260168 3.520722 10.554834 0.152091 H 4.332382 4.191977 11.622067 0.137726 H 6.059863 4.060416 13.212145 0.104570 H 6.993208 3.393647 12.144913 0.105730 H 5.963666 1.795493 13.660579 0.146785 H 4.579983 2.137848 12.998699 0.132518 H 9.313112 3.484841 16.092695 0.136951 H 7.841359 3.351787 15.571807 0.133868 H 8.394959 1.444168 14.383164 0.104616 H 5.016313 3.520721 18.818544 0.151644 H 5.944098 4.191976 17.751311 0.136219 H 4.216618 4.060416 16.161233 0.103977 H 3.283273 3.393646 17.228465 0.105900 H 4.312816 1.795492 15.712799 0.146802 H 5.696499 2.137847 16.374679 0.132038 C 3.511774 5.431331 7.282640 0.670449 C 3.871481 4.627022 6.062665 -0.345383 C 7.736043 2.012268 8.690603 0.716509 C 8.218033 3.362252 8.259794 -0.343198 C 7.397226 3.996132 7.145564 -0.121919 C 7.933812 5.390966 6.742169 -0.338348 C 7.660898 6.382151 7.825068 0.715641 C 5.208381 5.431332 2.508486 0.672563 C 4.848676 4.627022 3.728461 -0.341385 C 8.926116 2.012269 1.100523 0.720876 C 8.444124 3.362253 1.531332 -0.341884 C 9.264931 3.996133 2.645562 -0.120561 C 8.728344 5.390967 3.048957 -0.338275 C 9.001257 6.382151 1.966058 0.718337 C 9.957545 2.043663 12.299612 0.670449 C 9.597838 2.847972 13.519587 -0.345382 C 5.733276 5.462726 10.891649 0.716509 C 5.251286 4.112742 11.322458 -0.343198 C 6.072093 3.478862 12.436688 -0.121919 C 5.535507 2.084028 12.840083 -0.338348 C 5.808421 1.092843 11.757184 0.715641 C 8.260938 2.043662 17.073766 0.672564 C 8.620643 2.847972 15.853791 -0.341385 C 4.543203 5.462725 18.481729 0.720876 C 5.025195 4.112741 18.050920 -0.341884 C 4.204388 3.478861 16.936690 -0.120561 C 4.740975 2.084027 16.533295 -0.338275 C 4.468062 1.092843 17.616194 0.718337 C 4.360078 5.465717 4.895563 -0.134568 C 9.109241 2.009277 14.686689 -0.134568 O 11.318528 6.669191 7.229767 -0.625387 O 3.315228 4.819877 8.387079 -0.700429 O 6.505114 1.693833 8.641648 -0.620706 O 8.574153 1.163108 9.133162 -0.747537 O 8.579781 6.805235 8.604442 -0.770513 O 6.472019 6.770851 7.995433 -0.626455 O 5.343626 6.669191 2.561359 -0.626616 O 5.404929 4.819877 1.404047 -0.701694 O 2.215046 1.693834 1.149478 -0.622962 O 8.088007 1.163109 0.657964 -0.749589 O 8.082373 6.805236 1.186684 -0.774242 O 10.190135 6.770851 1.795693 -0.626440 O 2.150791 0.805803 12.352485 -0.625388 O 10.154091 2.655117 11.195173 -0.700429 O 6.964205 5.781161 10.940604 -0.620706 O 4.895166 6.311886 10.449090 -0.747537 O 4.889538 0.669759 10.977810 -0.770513 O 6.997300 0.704143 11.586819 -0.626455 O 8.125693 0.805803 17.020893 -0.626616 O 8.064390 2.655117 18.178205 -0.701694 O 11.254273 5.781160 18.432774 -0.622962 O 5.381312 6.311885 18.924288 -0.749589 O 5.386946 0.669758 18.395568 -0.774242 O 3.279184 0.704143 17.786559 -0.626440 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 10.736771 6.919902 9.551048 2.046338 111.543668 0.26610785E+04 0.87454428E+05 15.201929 13.874287 2.474413 2.512763 0.999883 74.158620 171.460269 0.687048 0.271266 -1.332876 -0.002482 -0.014077 0.006808 0.015833 0.061772 -0.041433 -0.125812 0.113997 -0.146744 -0.167440 0.010388 0.157051 16.452508 18.589684 -1.029921 0.411398 16.001266 3.783546 14.766573 -0.000005 2 Tb 5.925383 6.919903 0.240078 2.047646 111.375072 0.26559201E+04 0.87240055E+05 15.185217 13.859587 2.479230 2.514724 0.999883 74.108336 171.283839 0.687525 0.271217 -1.332975 0.004622 -0.015588 -0.005497 0.017163 -0.062147 -0.042350 0.124717 0.115080 -0.149017 -0.166774 0.009148 0.157626 16.434050 18.570539 1.029034 0.411559 15.982378 -3.777151 14.749234 -0.000005 3 Tb 2.732548 0.555092 10.031204 2.046338 111.543649 0.26610779E+04 0.87454404E+05 15.201927 13.874285 2.474412 2.512763 0.999883 74.158617 171.460256 0.687048 0.271266 -1.332876 0.002482 0.014077 -0.006808 0.015833 0.061772 -0.041433 -0.125812 0.113997 -0.146744 -0.167440 0.010389 0.157051 16.452505 18.589681 -1.029921 0.411398 16.001264 3.783546 14.766571 -0.000005 4 Tb 7.543936 0.555091 19.342174 2.047645 111.375092 0.26559208E+04 0.87240080E+05 15.185220 13.859589 2.479230 2.514724 0.999883 74.108337 171.283849 0.687525 0.271217 -1.332975 -0.004622 0.015588 0.005497 0.017163 -0.062147 -0.042350 0.124717 0.115080 -0.149016 -0.166774 0.009148 0.157626 16.434053 18.570542 1.029034 0.411559 15.982381 -3.777152 14.749236 -0.000005 5 H 4.563950 3.990152 6.301569 0.138545 1.045652 0.80092727E+01 0.78532138E+02 1.699868 1.649246 -0.897407 2.454274 0.998095 3.433980 9.560022 0.490504 1.273530 -0.710870 0.019129 -0.009521 0.001792 0.021442 -0.005116 -0.000965 -0.001412 -0.000552 0.000283 -0.005657 0.000554 0.005103 1.718795 1.970690 -0.366877 0.200718 1.615077 -0.160388 1.570617 0.000001 6 H 3.092197 4.123207 5.780681 0.135662 1.012699 0.76603824E+01 0.73892955E+02 1.634571 1.590615 -0.664749 2.559539 0.999832 3.293335 8.940134 0.512676 1.238542 -0.719583 -0.014626 -0.007036 -0.013396 0.021044 0.007195 0.002101 -0.000940 0.008189 0.001962 -0.008973 0.000775 0.008198 1.649941 1.967283 0.286579 0.130681 1.446826 0.086124 1.535713 0.000002 7 H 3.645795 6.030826 4.592038 0.104090 1.087145 0.85658999E+01 0.85419813E+02 1.743489 1.706096 -0.864749 2.460039 0.997158 3.563453 10.007288 0.482009 1.274281 -0.710705 -0.021446 0.017043 -0.011473 0.029700 -0.008264 0.001769 -0.003796 0.000691 -0.003466 -0.008075 -0.002131 0.010205 1.750899 1.982736 -0.301965 0.234907 1.563793 -0.151188 1.706167 -0.000001 8 H 8.209151 3.954272 9.027418 0.152091 0.881846 0.67945162E+01 0.64926472E+02 1.603236 1.589450 -1.025126 2.405671 0.996060 3.540583 10.231039 0.459702 1.394333 -0.684358 -0.003630 0.018331 0.015566 0.024321 -0.002956 -0.000186 0.000546 -0.003911 0.014578 -0.005975 0.001030 0.004945 1.604237 1.346664 -0.039067 -0.050053 1.684677 0.265727 1.781370 0.000000 9 H 9.136937 3.283017 7.960185 0.137726 1.049223 0.82341901E+01 0.82066897E+02 1.762292 1.719226 -1.084371 2.366772 0.996315 3.633175 10.515746 0.456544 1.346098 -0.694524 0.018746 -0.000351 -0.013627 0.023178 -0.004085 -0.005492 0.000762 0.001465 0.008049 -0.006713 -0.001067 0.007780 1.776029 2.226011 -0.000271 -0.255658 1.556954 -0.093296 1.545123 0.000000 10 H 7.409456 3.414578 6.370107 0.104570 1.010720 0.76672249E+01 0.73148631E+02 1.558085 1.534822 -0.574755 2.589227 0.999959 3.209598 8.352589 0.557223 1.152151 -0.740990 0.004738 -0.022533 -0.019973 0.030482 -0.002728 0.000043 0.004041 -0.015292 0.006378 -0.009233 -0.000041 0.009274 1.556807 1.305261 -0.021848 0.008040 1.544724 0.269211 1.820437 0.000000 11 H 6.476111 4.081347 7.437339 0.105730 0.943019 0.72124880E+01 0.69539729E+02 1.633263 1.602265 -0.899109 2.441745 0.996840 3.642013 10.366823 0.475930 1.334796 -0.696014 -0.029046 0.006009 0.017561 0.034470 -0.005805 -0.005081 -0.002988 0.012311 -0.002881 -0.010440 0.000191 0.010249 1.641693 2.092450 -0.129603 -0.113435 1.394910 -0.026482 1.437718 0.000001 12 H 7.505653 5.679501 5.921673 0.146785 0.946939 0.68376138E+01 0.64320797E+02 1.581747 1.516081 -0.723414 2.542424 0.999724 3.230668 8.754292 0.516521 1.260582 -0.714060 -0.014677 0.006062 -0.018558 0.024424 -0.000283 0.006188 -0.004831 -0.006274 0.002344 -0.008578 0.000188 0.008390 1.616247 1.514756 -0.090569 0.296607 1.315744 -0.171787 2.018240 -0.000001 13 H 8.889336 5.337146 6.583553 0.132518 0.940251 0.69496145E+01 0.66660538E+02 1.658323 1.593630 -1.058179 2.379214 0.995982 3.619696 10.416160 0.465964 1.370395 -0.688603 0.022751 -0.002970 0.001837 0.023017 0.000899 -0.003268 0.000297 0.000495 -0.018173 -0.007119 0.002489 0.004630 1.689253 2.261369 -0.024319 -0.169735 1.337275 -0.004399 1.469115 0.000002 14 H 4.156207 3.990153 3.489557 0.136951 1.050597 0.80561922E+01 0.79105613E+02 1.704958 1.653872 -0.901277 2.451871 0.998060 3.442764 9.590558 0.489918 1.273225 -0.710930 -0.019638 -0.009967 -0.001781 0.022095 0.004805 -0.000998 0.001364 -0.000662 -0.000252 -0.005304 0.000424 0.004880 1.724042 1.977015 0.368901 0.201680 1.619982 0.161240 1.575129 0.000001 15 H 5.627960 4.123207 4.010445 0.133868 1.016183 0.76864926E+01 0.74148640E+02 1.632271 1.588362 -0.655366 2.561454 0.999898 3.297171 8.927444 0.515856 1.230842 -0.721281 0.014978 -0.007308 0.013090 0.021191 -0.007252 0.002201 0.000809 0.008267 0.001519 -0.008950 0.000565 0.008385 1.647628 1.964748 -0.286098 0.130663 1.444738 -0.085975 1.533396 0.000002 16 H 5.074360 6.030826 5.199088 0.104616 1.089470 0.85884031E+01 0.85691408E+02 1.744962 1.707456 -0.871500 2.457173 0.997068 3.566061 10.013934 0.482240 1.272969 -0.710963 0.021262 0.017140 0.011333 0.029568 0.008232 0.001938 0.003597 0.000624 -0.003330 -0.007946 -0.002203 0.010149 1.752397 1.984519 0.302433 0.235162 1.565065 0.151366 1.707606 -0.000001 17 H 8.453006 3.954273 0.763708 0.151644 0.883270 0.68098559E+01 0.65118305E+02 1.605719 1.591860 -1.026295 2.404905 0.995964 3.546194 10.255215 0.459027 1.395414 -0.684135 0.003362 0.018428 -0.015714 0.024450 0.002961 -0.000354 -0.000460 -0.004109 0.014666 -0.006049 0.001074 0.004975 1.606740 1.348582 0.039165 -0.050165 1.687414 -0.266263 1.784223 0.000000 18 H 7.525221 3.283018 1.830941 0.136219 1.052708 0.82655795E+01 0.82425732E+02 1.763049 1.719936 -1.070102 2.371359 0.996390 3.638055 10.519293 0.457650 1.342093 -0.695315 -0.019553 -0.000547 0.013392 0.023706 0.004114 -0.005587 -0.000673 0.001530 0.008377 -0.006853 -0.001023 0.007877 1.776805 2.226989 0.000364 -0.255835 1.557633 0.093305 1.545795 0.000000 19 H 9.252701 3.414578 3.421019 0.103977 1.010747 0.76648819E+01 0.73099923E+02 1.556065 1.532899 -0.574630 2.588933 0.999960 3.209377 8.342764 0.558652 1.149617 -0.741609 -0.004507 -0.022549 0.020175 0.030591 0.002714 -0.000122 -0.004323 -0.015695 0.006516 -0.009423 -0.000247 0.009670 1.554778 1.303804 0.021825 0.008000 1.542685 -0.268658 1.817844 0.000000 20 H 10.186046 4.081348 2.353787 0.105900 0.942179 0.72054930E+01 0.69468430E+02 1.633575 1.602554 -0.903165 2.440120 0.996780 3.642579 10.374484 0.475324 1.336573 -0.695652 0.029158 0.005876 -0.017238 0.034378 0.005730 -0.005123 0.003125 0.012215 -0.002325 -0.010519 0.000400 0.010119 1.642020 2.092988 0.129589 -0.113331 1.395120 0.026549 1.437953 0.000001 21 H 9.156503 5.679502 3.869453 0.146802 0.946317 0.68341933E+01 0.64305234E+02 1.583886 1.518006 -0.728075 2.541641 0.999665 3.231118 8.767618 0.514821 1.264418 -0.713244 0.014493 0.005706 0.018235 0.023981 0.000340 0.006220 0.004921 -0.005982 0.002926 -0.008528 0.000006 0.008522 1.618500 1.516694 0.090747 0.297253 1.317317 0.172154 2.021488 -0.000001 22 H 7.772820 5.337147 3.207573 0.132038 0.942665 0.69689334E+01 0.66860781E+02 1.657679 1.593042 -1.042246 2.385224 0.996098 3.619934 10.402008 0.467500 1.365588 -0.689533 -0.022731 -0.002880 -0.001923 0.022993 -0.000807 -0.003272 -0.000162 0.000981 -0.018229 -0.007101 0.002327 0.004774 1.688581 2.260396 0.024326 -0.169489 1.336809 0.004412 1.468538 0.000002 23 H 8.905369 3.484842 13.280683 0.138545 1.045653 0.80092787E+01 0.78532208E+02 1.699868 1.649246 -0.897408 2.454274 0.998095 3.433981 9.560024 0.490504 1.273529 -0.710870 -0.019129 0.009521 -0.001792 0.021442 -0.005116 -0.000965 -0.001412 -0.000552 0.000283 -0.005657 0.000554 0.005103 1.718795 1.970690 -0.366877 0.200718 1.615078 -0.160388 1.570617 0.000001 24 H 10.377122 3.351787 13.801571 0.135662 1.012699 0.76603823E+01 0.73892956E+02 1.634571 1.590615 -0.664749 2.559539 0.999832 3.293335 8.940135 0.512676 1.238542 -0.719582 0.014626 0.007036 0.013396 0.021044 0.007195 0.002101 -0.000940 0.008189 0.001962 -0.008973 0.000775 0.008198 1.649941 1.967284 0.286579 0.130681 1.446826 0.086124 1.535714 0.000002 25 H 9.823524 1.444168 14.990214 0.104091 1.087145 0.85659007E+01 0.85419822E+02 1.743489 1.706096 -0.864749 2.460039 0.997158 3.563453 10.007287 0.482009 1.274281 -0.710705 0.021446 -0.017043 0.011474 0.029700 -0.008264 0.001769 -0.003796 0.000691 -0.003466 -0.008075 -0.002131 0.010205 1.750899 1.982736 -0.301965 0.234906 1.563793 -0.151188 1.706167 -0.000001 26 H 5.260168 3.520722 10.554834 0.152091 0.881846 0.67945193E+01 0.64926508E+02 1.603236 1.589450 -1.025126 2.405671 0.996060 3.540584 10.231042 0.459702 1.394332 -0.684358 0.003630 -0.018331 -0.015566 0.024321 -0.002956 -0.000186 0.000546 -0.003911 0.014578 -0.005975 0.001030 0.004945 1.604237 1.346664 -0.039067 -0.050053 1.684678 0.265727 1.781370 0.000000 27 H 4.332382 4.191977 11.622067 0.137726 1.049223 0.82341893E+01 0.82066885E+02 1.762292 1.719226 -1.084371 2.366772 0.996315 3.633175 10.515745 0.456544 1.346097 -0.694524 -0.018746 0.000351 0.013627 0.023178 -0.004085 -0.005492 0.000762 0.001465 0.008049 -0.006713 -0.001067 0.007780 1.776029 2.226011 -0.000271 -0.255658 1.556953 -0.093296 1.545122 0.000000 28 H 6.059863 4.060416 13.212145 0.104570 1.010720 0.76672271E+01 0.73148651E+02 1.558085 1.534822 -0.574755 2.589227 0.999959 3.209599 8.352589 0.557223 1.152150 -0.740990 -0.004738 0.022533 0.019973 0.030482 -0.002728 0.000043 0.004041 -0.015292 0.006378 -0.009233 -0.000041 0.009274 1.556807 1.305261 -0.021848 0.008040 1.544723 0.269211 1.820437 0.000001 29 H 6.993208 3.393647 12.144913 0.105730 0.943019 0.72124872E+01 0.69539721E+02 1.633263 1.602265 -0.899109 2.441745 0.996840 3.642013 10.366824 0.475930 1.334797 -0.696014 0.029046 -0.006009 -0.017561 0.034470 -0.005805 -0.005081 -0.002988 0.012311 -0.002881 -0.010440 0.000191 0.010249 1.641693 2.092450 -0.129603 -0.113435 1.394910 -0.026482 1.437718 0.000001 30 H 5.963666 1.795493 13.660579 0.146785 0.946939 0.68376141E+01 0.64320799E+02 1.581747 1.516080 -0.723414 2.542424 0.999724 3.230668 8.754291 0.516521 1.260582 -0.714060 0.014677 -0.006062 0.018558 0.024424 -0.000283 0.006188 -0.004831 -0.006274 0.002344 -0.008578 0.000188 0.008390 1.616246 1.514756 -0.090569 0.296607 1.315744 -0.171787 2.018240 -0.000001 31 H 4.579983 2.137848 12.998699 0.132518 0.940250 0.69496137E+01 0.66660530E+02 1.658323 1.593631 -1.058179 2.379214 0.995982 3.619696 10.416161 0.465964 1.370395 -0.688603 -0.022751 0.002970 -0.001837 0.023017 0.000899 -0.003268 0.000297 0.000495 -0.018173 -0.007119 0.002489 0.004630 1.689253 2.261369 -0.024319 -0.169735 1.337275 -0.004399 1.469115 0.000002 32 H 9.313112 3.484841 16.092695 0.136951 1.050597 0.80561912E+01 0.79105599E+02 1.704958 1.653872 -0.901277 2.451871 0.998060 3.442764 9.590557 0.489918 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1.149478 -0.622962 32.802384 0.56033494E+03 0.13576941E+05 8.032927 7.292425 0.575558 2.228151 0.996891 28.174324 73.759782 0.710271 0.355900 -1.144258 0.008160 0.044308 0.037300 0.058491 -0.041114 -0.016372 -0.057898 0.094687 0.102586 -0.105561 0.044319 0.061242 8.399571 11.290686 -1.834312 -0.228683 8.340763 0.570359 5.567265 -0.000000 80 O 8.088007 1.163109 0.657964 -0.749589 50.776409 0.80752842E+03 0.21496673E+05 10.919789 8.867142 0.004225 1.995996 0.996910 31.469487 87.125520 0.630162 0.365124 -1.133872 0.028419 0.039381 0.038778 0.062147 0.062834 0.003173 -0.021810 -0.078902 0.222438 -0.112230 0.030291 0.081939 12.480263 14.169929 5.574867 3.243281 14.759859 3.267874 8.511000 0.000000 81 O 8.082373 6.805236 1.186684 -0.774242 50.605040 0.80714877E+03 0.21478174E+05 10.831408 8.841034 0.030537 2.000495 0.997757 31.904425 88.233679 0.633838 0.363148 -1.135722 0.024559 -0.015317 0.069074 0.074894 -0.056108 0.030696 0.046369 -0.075589 0.089228 -0.101397 0.025772 0.075625 12.125831 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2.655117 18.178205 -0.701694 36.662809 0.64619639E+03 0.16208114E+05 8.604529 7.795391 0.567197 2.200548 0.996371 29.691930 78.811764 0.692461 0.352649 -1.148116 0.038044 0.053777 -0.032946 0.073653 -0.036491 0.015726 0.060318 0.118176 0.113569 -0.113959 0.050402 0.063557 9.059095 7.185409 -0.603114 -0.942646 7.914596 2.341401 12.077281 0.000001 91 O 11.254273 5.781160 18.432774 -0.622962 32.802380 0.56033484E+03 0.13576937E+05 8.032927 7.292424 0.575559 2.228151 0.996891 28.174322 73.759775 0.710272 0.355900 -1.144258 -0.008160 -0.044308 -0.037300 0.058491 -0.041114 -0.016372 -0.057898 0.094687 0.102586 -0.105561 0.044319 0.061242 8.399571 11.290685 -1.834312 -0.228683 8.340762 0.570359 5.567265 0.000000 92 O 5.381312 6.311885 18.924288 -0.749589 50.776413 0.80752851E+03 0.21496676E+05 10.919789 8.867142 0.004225 1.995996 0.996910 31.469489 87.125526 0.630162 0.365124 -1.133872 -0.028419 -0.039381 -0.038778 0.062147 0.062834 0.003173 -0.021810 -0.078902 0.222438 -0.112230 0.030291 0.081939 12.480263 14.169929 5.574867 3.243281 14.759860 3.267875 8.511000 0.000000 93 O 5.386946 0.669758 18.395568 -0.774242 50.605034 0.80714865E+03 0.21478170E+05 10.831407 8.841033 0.030537 2.000495 0.997757 31.904423 88.233671 0.633838 0.363148 -1.135722 -0.024559 0.015317 -0.069074 0.074894 -0.056108 0.030696 0.046369 -0.075589 0.089228 -0.101397 0.025772 0.075625 12.125830 16.793147 -3.477838 4.162989 9.215996 -3.497707 10.368347 -0.000000 94 O 3.279184 0.704143 17.786559 -0.626440 34.568883 0.55128360E+03 0.13307082E+05 8.343380 7.235473 0.497818 2.204560 0.996342 28.065141 73.401955 0.712538 0.356115 -1.143765 -0.040745 0.046007 -0.055003 0.082475 0.019631 -0.030064 0.063236 0.044425 -0.130278 -0.097821 0.044548 0.053272 9.022920 13.210368 2.656594 -1.031855 7.067602 -1.478215 6.790790 -0.000003 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 0.000052 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= 8016 The rms potential error without charges in kcal/mol is= 3.39721 The rms potential error with partial charges in kcal/mol is= 0.81331 The RRMSE value at monopole order= 0.23940 The rms potential error with partial charges and cloud penetration in kcal/mol is= 0.81987 The RRMSE value at monopole order with cloud penetration is= 0.24134 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.54147 The RRMSE value at dipole order= 0.15939 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.51644 The RRMSE value at dipole order with cloud penetration= 0.15202 ****************************************************** 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.