112 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 6.795100 0.000000 0.000000 }, { 0.000000 13.113000 0.000000 }, { -2.993731 -6.556516 14.618612 }] Pr 1.260219 2.657871 2.873142 2.175285 Pr -0.856400 -3.898639 11.745470 2.176010 Pr 2.541150 3.898613 11.745470 2.175283 Pr 4.657769 10.455123 2.873142 2.176009 H 0.133740 3.148425 5.677869 0.408717 H 1.469629 -1.395234 9.563496 0.402002 H 1.135792 5.574333 2.742452 0.405007 H 0.869799 2.619969 7.774178 0.144123 H 0.589497 -1.805667 6.408800 0.148230 H 3.246767 -1.016271 12.621710 0.151778 H 0.270079 -3.408078 8.940743 0.408542 H -1.065810 5.161271 5.055116 0.401783 H -0.731973 -0.982177 11.876160 0.405568 H -0.465980 9.176470 6.844434 0.144906 H -0.185678 4.750831 8.209812 0.148184 H 3.952152 5.540240 1.996902 0.151908 H 3.667629 3.408059 8.940743 0.408717 H 2.331740 7.951718 5.055116 0.402002 H 2.665577 0.982151 11.876160 0.405007 H 2.931570 3.936515 6.844434 0.144123 H 3.211872 8.362151 8.209812 0.148230 H 0.554602 7.572755 1.996902 0.151778 H 3.531290 9.964562 5.677869 0.408542 H -1.927921 1.395213 9.563496 0.401783 H 4.533342 7.538661 2.742452 0.405568 H 4.267349 -2.619986 7.774178 0.144906 H 3.987047 1.805653 6.408800 0.148184 H -0.150783 1.016244 12.621710 0.151908 C 0.402968 0.091785 5.756809 -0.129121 C 0.492547 1.438489 6.195368 0.317507 C 0.829510 1.733530 7.496424 -0.230239 C 1.113083 0.701536 8.414473 -0.141269 C 1.006322 -0.630744 7.993457 0.302422 C 0.656044 -0.917917 6.677782 -0.214460 C 0.010257 -0.295047 4.356346 0.671700 C 1.547277 1.062142 9.791546 0.614666 C -2.955269 -1.405729 14.510434 -0.134369 C 0.392109 5.777587 1.108091 0.333011 C 3.465437 -0.605835 13.428657 -0.217982 C -2.841410 -2.875697 14.302850 0.664927 C 0.000851 6.648281 8.861803 -0.127773 C -0.088728 7.994987 8.423244 0.316568 C -0.425691 8.290031 7.122188 -0.231515 C -0.709264 7.258039 6.204139 -0.140611 C -0.602503 5.925757 6.625155 0.302823 C -0.252225 5.638581 7.940830 -0.215571 C 0.393562 6.261446 10.262266 0.673989 C 5.651642 7.618648 4.827066 0.617977 C 3.359088 5.150786 0.108178 -0.137507 C 0.011710 -0.778927 13.510521 0.334467 C 3.733482 5.950678 1.189955 -0.217859 C 3.245229 3.680819 0.315762 0.666215 C 3.398401 6.464699 8.861803 -0.129122 C 3.308822 5.117995 8.423244 0.317507 C 2.971859 4.822954 7.122188 -0.230239 C 2.688286 5.854948 6.204139 -0.141269 C 2.795047 7.187228 6.625155 0.302421 C 3.145325 7.474401 7.940830 -0.214460 C 3.791112 6.851531 10.262266 0.671700 C 2.254092 5.494342 4.827066 0.614666 C -0.038462 7.962213 0.108178 -0.134369 C 3.409260 0.778897 13.510521 0.333011 C 0.335932 7.162319 1.189955 -0.217982 C 6.642779 9.432181 0.315762 0.664927 C 3.800518 -0.091797 5.756809 -0.127773 C 3.890097 -1.438503 6.195368 0.316567 C 4.227060 -1.733547 7.496424 -0.231515 C 4.510633 -0.701555 8.414473 -0.140611 C 4.403872 0.630727 7.993457 0.302823 C 4.053594 0.917903 6.677782 -0.215572 C 3.407807 0.295038 4.356346 0.673988 C -1.850273 -1.062164 9.791546 0.617977 C 0.442281 1.405698 14.510434 -0.137507 C 3.789659 7.335411 1.108091 0.334467 C 0.067887 0.605806 13.428657 -0.217859 C 0.556140 2.875665 14.302850 0.666215 O 0.097454 0.553365 3.429526 -0.691650 O -0.398059 -1.479151 4.176830 -0.655320 O 1.900379 0.111449 10.562532 -0.569902 O 1.572077 2.272472 10.138300 -0.670677 O 0.210814 2.432456 5.284921 -0.598617 O 1.225460 -1.677162 8.834612 -0.509145 O 0.282241 2.896661 0.655791 -0.676716 O 3.931866 -3.294000 13.092137 -0.671437 O 0.823459 5.064238 2.180512 -0.628198 O 0.306365 7.109856 11.189086 -0.693442 O 0.801878 5.077342 10.441782 -0.656203 O 5.298540 6.667956 4.056080 -0.571163 O 5.626842 8.828978 4.480312 -0.672499 O 0.193005 -4.124049 9.333691 -0.598594 O -0.821641 4.879341 5.784000 -0.509325 O 0.121578 -3.659854 13.962821 -0.676508 O 3.267053 3.262513 1.526475 -0.671568 O -0.419640 -1.492273 12.438100 -0.629074 O 3.703915 6.003119 11.189086 -0.691649 O 4.199428 8.035635 10.441782 -0.655320 O 1.900990 6.445035 4.056080 -0.569902 O 2.229292 4.284012 4.480312 -0.670677 O 3.590555 4.124028 9.333691 -0.598617 O 2.575909 8.233646 5.784000 -0.509145 O 3.519128 3.659823 13.962821 -0.676716 O -0.130497 9.850484 1.526475 -0.671437 O 2.977910 1.492246 12.438100 -0.628198 O 3.495004 -0.553372 3.429526 -0.693442 O 2.999491 1.479142 4.176830 -0.656203 O -1.497171 -0.111472 10.562532 -0.571163 O -1.825473 -2.272494 10.138300 -0.672499 O 3.608364 10.680533 5.284921 -0.598594 O 4.623010 1.677143 8.834612 -0.509325 O 3.679791 10.216338 0.655791 -0.676508 O 0.534316 3.293971 13.092137 -0.671568 O 4.221009 8.048757 2.180512 -0.629074 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 Pr 1.260219 2.657871 2.873142 2.175285 135.635198 0.30678107E+04 0.10435697E+06 16.863890 14.385554 3.716220 2.794398 0.996407 83.363738 195.395847 0.711799 0.252962 -1.357840 0.029082 -0.035805 -0.007885 0.046797 -0.006053 0.024713 0.133907 0.189192 -0.184934 -0.198079 0.068212 0.129868 19.263694 13.442600 0.588195 -0.014503 21.243521 -9.413010 23.104960 0.000024 2 Pr -0.856400 -3.898639 11.745470 2.176010 135.553299 0.30655723E+04 0.10426148E+06 16.856929 14.380111 3.713840 2.793958 0.996421 83.343126 195.327472 0.711950 0.252956 -1.357853 -0.028475 -0.036998 0.007438 0.047276 0.004501 0.025944 -0.132058 0.187166 -0.186506 -0.195841 0.065920 0.129921 19.254987 13.437047 -0.591880 -0.017277 21.233967 9.405822 23.093949 0.000010 3 Pr 2.541150 3.898613 11.745470 2.175283 135.635283 0.30678130E+04 0.10435707E+06 16.863898 14.385561 3.716217 2.794397 0.996407 83.363754 195.395910 0.711799 0.252962 -1.357840 -0.029082 0.035805 0.007885 0.046797 -0.006053 0.024713 0.133907 0.189192 -0.184934 -0.198079 0.068212 0.129868 19.263703 13.442606 0.588195 -0.014503 21.243531 -9.413015 23.104972 0.000022 4 Pr 4.657769 10.455123 2.873142 2.176009 135.553361 0.30655740E+04 0.10426155E+06 16.856935 14.380116 3.713838 2.793957 0.996421 83.343135 195.327513 0.711950 0.252956 -1.357853 0.028475 0.036998 -0.007438 0.047276 0.004502 0.025944 -0.132058 0.187167 -0.186507 -0.195841 0.065920 0.129922 19.254995 13.437051 -0.591880 -0.017277 21.233975 9.405826 23.093958 0.000018 5 H 0.133740 3.148425 5.677869 0.408717 0.357774 0.20191652E+01 0.14620494E+02 0.971181 0.941685 -1.219846 2.459980 0.999973 2.300451 6.298633 0.513624 1.646913 -0.639637 0.000305 0.011934 0.015261 0.019375 0.004074 0.005473 0.000873 0.000268 0.029557 -0.009594 -0.002352 0.011946 0.989341 0.868197 -0.078611 -0.013923 1.250254 0.027992 0.849572 0.000000 6 H 1.469629 -1.395234 9.563496 0.402002 0.408615 0.24513452E+01 0.18525748E+02 1.035646 1.017580 -1.155795 2.483018 0.999984 2.345851 6.440699 0.511648 1.584031 -0.649587 0.006815 -0.005371 0.016040 0.018237 -0.005826 0.004906 -0.013900 -0.010337 0.013683 -0.010784 -0.008972 0.019756 1.038992 0.947380 0.047150 0.101164 0.985147 0.097495 1.184450 0.000001 7 H 1.135792 5.574333 2.742452 0.405007 0.380612 0.22126866E+01 0.16574291E+02 1.049647 1.013177 -1.442077 2.342957 0.997631 2.604335 7.518513 0.470012 1.739731 -0.624012 0.002888 0.012048 0.005224 0.013446 -0.003344 -0.000048 -0.006089 -0.002399 -0.000005 -0.006575 -0.000869 0.007444 1.076098 0.995993 0.035656 0.186951 0.922139 0.080843 1.310163 -0.000000 8 H 0.869799 2.619969 7.774178 0.144123 0.797665 0.56495043E+01 0.51817871E+02 1.524987 1.472783 -1.051291 2.401628 0.996897 3.473754 10.001698 0.463809 1.439787 -0.675394 0.000275 0.033091 0.014442 0.036106 -0.003473 0.003019 -0.001199 -0.017678 -0.002593 -0.009911 -0.000302 0.010213 1.547115 1.299650 0.029055 0.032401 2.014125 0.119076 1.327569 -0.000000 9 H 0.589497 -1.805667 6.408800 0.148230 0.804616 0.57676587E+01 0.53099538E+02 1.529179 1.485370 -1.044301 2.413937 0.996808 3.411361 9.794239 0.463782 1.434502 -0.676989 -0.000779 -0.035247 -0.013547 0.037769 -0.002553 -0.000100 0.000066 -0.023895 0.000166 -0.012245 0.000055 0.012190 1.550003 1.333399 0.072019 0.031283 1.975142 0.158747 1.341468 0.000001 10 H 3.246767 -1.016271 12.621710 0.151778 0.876761 0.65383405E+01 0.62295408E+02 1.634348 1.592965 -1.326689 2.281432 0.993623 3.590608 10.588679 0.441714 1.455379 -0.672562 -0.008915 -0.018377 -0.033876 0.039558 0.006297 0.006992 0.003084 -0.007797 0.026620 -0.012934 -0.000378 0.013312 1.651906 1.458829 -0.001644 0.165372 1.483453 0.179258 2.013436 -0.000000 11 H 0.270079 -3.408078 8.940743 0.408542 0.358905 0.20273878E+01 0.14695303E+02 0.973112 0.943480 -1.217154 2.461212 0.999973 2.305645 6.316624 0.513222 1.646491 -0.639663 -0.000326 0.012057 -0.015814 0.019889 -0.004016 0.005397 -0.000799 0.000214 0.030529 -0.009685 -0.002453 0.012138 0.991355 0.869779 0.078918 -0.013953 1.253213 -0.028033 0.851073 0.000000 12 H -1.065810 5.161271 5.055116 0.401783 0.408509 0.24460584E+01 0.18447120E+02 1.028828 1.011122 -1.153722 2.482551 0.999982 2.332497 6.364931 0.518171 1.567370 -0.652319 -0.006426 -0.005402 -0.016460 0.018478 0.005818 0.004975 0.013980 -0.010301 0.013583 -0.010795 -0.009044 0.019838 1.032083 0.941592 -0.046585 0.099920 0.978898 -0.096345 1.175760 0.000001 13 H -0.731973 -0.982177 11.876160 0.405568 0.378855 0.21979048E+01 0.16422044E+02 1.043038 1.007160 -1.424477 2.351102 0.997956 2.586976 7.438304 0.473661 1.730692 -0.625356 -0.003125 0.011699 -0.005165 0.013165 0.003659 -0.000069 0.005917 -0.002429 -0.000226 -0.006630 -0.000799 0.007428 1.069077 0.989971 -0.035248 0.184704 0.916921 -0.079905 1.300339 -0.000000 14 H -0.465980 9.176470 6.844434 0.144906 0.798033 0.56579831E+01 0.51959639E+02 1.530640 1.477948 -1.074349 2.392283 0.996525 3.486734 10.073437 0.460695 1.447730 -0.673887 0.000505 0.032636 -0.014589 0.035752 0.002936 0.003221 0.001282 -0.017834 -0.001838 -0.010038 0.000034 0.010005 1.552982 1.303866 -0.029336 0.032626 2.023008 -0.119857 1.332072 -0.000000 15 H -0.185678 4.750831 8.209812 0.148184 0.805717 0.57803083E+01 0.53265805E+02 1.532896 1.488833 -1.057607 2.408343 0.996684 3.419457 9.834528 0.462207 1.438045 -0.676309 0.000488 -0.035456 0.013291 0.037868 0.002766 0.000119 -0.000270 -0.023421 -0.000037 -0.012029 -0.000016 0.012045 1.553843 1.336309 -0.072271 0.031430 1.980780 -0.159424 1.344439 0.000001 16 H 3.952152 5.540240 1.996902 0.151908 0.877747 0.65453542E+01 0.62360827E+02 1.633425 1.592079 -1.317198 2.284798 0.993787 3.589303 10.574669 0.442690 1.452204 -0.673125 0.009000 -0.018493 0.033836 0.039596 -0.005811 0.007100 -0.003221 -0.007821 0.026319 -0.012589 -0.000683 0.013273 1.650954 1.458130 0.001590 0.165192 1.482596 -0.179162 2.012138 -0.000000 17 H 3.667629 3.408059 8.940743 0.408717 0.357774 0.20191652E+01 0.14620494E+02 0.971181 0.941685 -1.219846 2.459980 0.999973 2.300451 6.298633 0.513624 1.646913 -0.639637 -0.000305 -0.011934 -0.015261 0.019375 0.004074 0.005473 0.000873 0.000268 0.029557 -0.009594 -0.002352 0.011946 0.989341 0.868197 -0.078611 -0.013923 1.250254 0.027992 0.849572 0.000000 18 H 2.331740 7.951718 5.055116 0.402002 0.408615 0.24513479E+01 0.18525772E+02 1.035646 1.017580 -1.155795 2.483018 0.999984 2.345852 6.440700 0.511648 1.584029 -0.649587 -0.006815 0.005371 -0.016040 0.018237 -0.005826 0.004906 -0.013900 -0.010337 0.013683 -0.010784 -0.008972 0.019756 1.038992 0.947380 0.047150 0.101164 0.985147 0.097495 1.184450 0.000001 19 H 2.665577 0.982151 11.876160 0.405007 0.380612 0.22126866E+01 0.16574291E+02 1.049647 1.013177 -1.442077 2.342957 0.997631 2.604335 7.518513 0.470012 1.739731 -0.624012 -0.002888 -0.012048 -0.005224 0.013446 -0.003344 -0.000048 -0.006089 -0.002399 -0.000005 -0.006575 -0.000869 0.007444 1.076098 0.995993 0.035656 0.186951 0.922139 0.080843 1.310163 -0.000000 20 H 2.931570 3.936515 6.844434 0.144123 0.797665 0.56495043E+01 0.51817871E+02 1.524987 1.472783 -1.051291 2.401628 0.996897 3.473754 10.001698 0.463809 1.439787 -0.675394 -0.000275 -0.033091 -0.014442 0.036106 -0.003473 0.003019 -0.001199 -0.017678 -0.002593 -0.009911 -0.000302 0.010213 1.547115 1.299650 0.029055 0.032401 2.014125 0.119076 1.327569 -0.000000 21 H 3.211872 8.362151 8.209812 0.148230 0.804615 0.57676543E+01 0.53099491E+02 1.529179 1.485370 -1.044301 2.413937 0.996808 3.411360 9.794238 0.463782 1.434503 -0.676989 0.000779 0.035247 0.013547 0.037769 -0.002553 -0.000100 0.000066 -0.023895 0.000166 -0.012245 0.000055 0.012190 1.550003 1.333399 0.072019 0.031283 1.975142 0.158747 1.341468 0.000001 22 H 0.554602 7.572755 1.996902 0.151778 0.876762 0.65383458E+01 0.62295466E+02 1.634348 1.592965 -1.326689 2.281432 0.993623 3.590609 10.588679 0.441715 1.455378 -0.672563 0.008915 0.018377 0.033876 0.039558 0.006297 0.006992 0.003084 -0.007797 0.026620 -0.012934 -0.000378 0.013312 1.651906 1.458829 -0.001644 0.165372 1.483453 0.179257 2.013435 -0.000000 23 H 3.531290 9.964562 5.677869 0.408542 0.358905 0.20273878E+01 0.14695303E+02 0.973112 0.943480 -1.217154 2.461212 0.999973 2.305645 6.316624 0.513222 1.646491 -0.639663 0.000326 -0.012057 0.015814 0.019889 -0.004016 0.005397 -0.000799 0.000214 0.030529 -0.009685 -0.002453 0.012138 0.991355 0.869779 0.078918 -0.013953 1.253213 -0.028033 0.851073 0.000000 24 H -1.927921 1.395213 9.563496 0.401783 0.408509 0.24460589E+01 0.18447124E+02 1.028828 1.011122 -1.153722 2.482551 0.999982 2.332497 6.364930 0.518171 1.567369 -0.652320 0.006426 0.005402 0.016460 0.018478 0.005818 0.004975 0.013980 -0.010301 0.013583 -0.010795 -0.009044 0.019839 1.032083 0.941592 -0.046585 0.099920 0.978898 -0.096345 1.175760 0.000001 25 H 4.533342 7.538661 2.742452 0.405568 0.378855 0.21979084E+01 0.16422075E+02 1.043038 1.007161 -1.424478 2.351102 0.997956 2.586977 7.438304 0.473662 1.730690 -0.625356 0.003125 -0.011699 0.005165 0.013165 0.003659 -0.000069 0.005917 -0.002429 -0.000226 -0.006630 -0.000799 0.007428 1.069077 0.989971 -0.035248 0.184704 0.916921 -0.079906 1.300339 -0.000000 26 H 4.267349 -2.619986 7.774178 0.144906 0.798033 0.56579833E+01 0.51959643E+02 1.530641 1.477948 -1.074349 2.392283 0.996525 3.486734 10.073438 0.460695 1.447731 -0.673887 -0.000505 -0.032636 0.014589 0.035752 0.002936 0.003221 0.001282 -0.017834 -0.001838 -0.010038 0.000034 0.010005 1.552982 1.303866 -0.029336 0.032626 2.023008 -0.119857 1.332072 -0.000000 27 H 3.987047 1.805653 6.408800 0.148184 0.805716 0.57803054E+01 0.53265773E+02 1.532896 1.488833 -1.057607 2.408343 0.996684 3.419456 9.834525 0.462207 1.438045 -0.676309 -0.000488 0.035456 -0.013291 0.037868 0.002766 0.000119 -0.000270 -0.023421 -0.000037 -0.012029 -0.000016 0.012045 1.553842 1.336309 -0.072271 0.031430 1.980780 -0.159424 1.344439 0.000001 28 H -0.150783 1.016244 12.621710 0.151908 0.877747 0.65453550E+01 0.62360834E+02 1.633425 1.592079 -1.317198 2.284798 0.993787 3.589303 10.574668 0.442690 1.452204 -0.673125 -0.009000 0.018493 -0.033836 0.039596 -0.005811 0.007100 -0.003221 -0.007821 0.026319 -0.012589 -0.000683 0.013273 1.650954 1.458129 0.001590 0.165192 1.482596 -0.179162 2.012137 -0.000001 29 C 0.402968 0.091785 5.756809 -0.129121 35.840694 0.52792877E+03 0.13047838E+05 9.695280 7.913631 -0.378329 1.867462 0.996954 30.096059 89.131080 0.557103 0.444844 -1.045266 0.010645 -0.041351 0.031065 0.052804 -0.009506 -0.008210 -0.028413 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-0.095056 -0.037803 0.132859 7.261787 5.565714 0.290185 0.573773 9.006916 -1.553603 7.212730 -0.000001 101 O 3.519128 3.659823 13.962821 -0.676716 39.789229 0.65865085E+03 0.16731395E+05 9.335413 8.066397 0.133612 2.055243 0.996410 30.259373 82.945237 0.650870 0.370455 -1.125127 0.062403 -0.007022 0.100073 0.118144 0.034920 0.016359 -0.041293 0.127002 -0.064608 -0.090096 0.006520 0.083576 9.894057 6.696785 -0.439526 1.047076 9.710623 -4.644242 13.274762 0.000004 102 O -0.130497 9.850484 1.526475 -0.671437 40.631838 0.66571414E+03 0.16884574E+05 9.377924 8.016464 0.312552 2.112051 0.997687 29.923899 80.839924 0.667106 0.362000 -1.136425 0.113696 -0.016115 -0.051402 0.125812 0.027238 0.006809 0.016881 0.131446 0.141365 -0.096329 0.038231 0.058098 10.175729 6.992400 -0.328191 -0.885760 8.371992 4.209256 15.162797 0.000002 103 O 2.977910 1.492246 12.438100 -0.628198 38.971823 0.61994610E+03 0.15683398E+05 9.578151 7.996137 -0.589565 1.830408 0.998203 30.028616 85.153104 0.626011 0.386757 -1.100883 0.047368 -0.089560 0.106279 0.146833 -0.008513 0.046296 -0.009639 0.033827 0.151550 -0.044242 -0.033022 0.077263 10.877486 7.915905 -1.463803 3.903215 8.652872 -3.116095 16.063681 -0.000001 104 O 3.495004 -0.553372 3.429526 -0.693442 41.434912 0.68351421E+03 0.17514147E+05 9.579283 8.202793 0.152417 2.055092 0.996307 30.632525 84.168984 0.647526 0.369154 -1.126787 -0.050909 0.077102 0.032465 0.097931 0.059143 -0.034706 0.044181 0.055928 -0.112864 -0.098272 0.013712 0.084560 10.239914 7.249532 -2.073252 -1.128140 12.309763 4.784924 11.160448 0.000003 105 O 2.999491 1.479142 4.176830 -0.656203 45.697028 0.69302781E+03 0.17773045E+05 10.253720 8.256522 0.081848 2.051689 0.994759 29.715626 80.992448 0.647471 0.368871 -1.129942 0.085404 -0.021769 0.037506 0.095784 0.014186 -0.025238 -0.003809 -0.003635 -0.262608 -0.092291 0.031490 0.060800 11.688467 9.333463 -4.901616 1.552687 17.329515 -3.689757 8.402422 0.000000 106 O -1.497171 -0.111472 10.562532 -0.571163 33.297633 0.56693204E+03 0.13743033E+05 8.162213 7.353896 0.435333 2.218539 0.992006 26.924538 69.936945 0.706349 0.357713 -1.145633 -0.002912 -0.019308 0.012839 0.023369 0.021622 -0.001272 0.047514 0.017086 -0.043683 -0.059056 0.011008 0.048048 8.713754 6.902552 0.625952 2.257717 7.388951 1.602580 11.849761 -0.000008 107 O -1.825473 -2.272494 10.138300 -0.672499 41.972048 0.69333715E+03 0.17759605E+05 9.552031 8.226197 0.158123 2.074815 0.994869 29.706021 80.570938 0.653330 0.366003 -1.133638 -0.065468 0.058399 -0.044636 0.098432 0.008957 -0.034041 -0.006519 0.003457 -0.137677 -0.059728 0.016131 0.043596 10.093398 6.517608 -0.712766 0.686263 14.595793 -2.436805 9.166793 -0.000001 108 O 3.608364 10.680533 5.284921 -0.598594 34.054254 0.54005974E+03 0.13129654E+05 8.588322 7.366663 -0.286256 1.954587 0.998080 28.174023 76.979389 0.668596 0.376817 -1.113947 -0.003816 0.100571 0.091441 0.135980 0.023276 0.025281 0.029893 -0.109238 -0.069923 -0.060315 -0.022156 0.082471 9.448210 6.015880 0.872139 -0.025330 13.929506 3.114739 8.399244 0.000002 109 O 4.623010 1.677143 8.834612 -0.509325 26.077396 0.43115655E+03 0.98797823E+04 7.062830 6.504559 -0.075771 2.078579 0.994175 25.572840 67.201730 0.726376 0.367987 -1.123794 -0.012030 -0.052420 -0.070401 0.088594 0.012419 0.055436 0.076045 -0.077346 0.200809 -0.094189 -0.037832 0.132021 7.270681 5.573686 -0.289755 0.571940 9.021836 1.559035 7.216520 -0.000001 110 O 3.679791 10.216338 0.655791 -0.676508 39.782433 0.65860907E+03 0.16729630E+05 9.333240 8.065213 0.134942 2.055821 0.996369 30.259678 82.937223 0.651047 0.370369 -1.125221 -0.063162 -0.007403 -0.100432 0.118873 -0.034793 0.017231 0.041560 0.127016 -0.065087 -0.090494 0.006787 0.083706 9.891352 6.695650 0.439580 1.046480 9.709196 4.642626 13.269210 0.000004 111 O 0.534316 3.293971 13.092137 -0.671568 40.593488 0.66498639E+03 0.16860450E+05 9.369525 8.009720 0.305748 2.110152 0.997712 29.916986 80.791178 0.667723 0.361787 -1.136663 -0.113852 -0.016836 0.051793 0.126207 -0.028185 0.006949 -0.017371 0.130642 0.145524 -0.097078 0.038148 0.058930 10.166417 6.986077 0.327908 -0.884728 8.365881 -4.206023 15.147293 0.000002 112 O 4.221009 8.048757 2.180512 -0.629074 39.008228 0.62067853E+03 0.15705934E+05 9.586717 8.003801 -0.588121 1.830762 0.998211 30.034813 85.170394 0.625391 0.387041 -1.100725 -0.048021 -0.089681 -0.106253 0.147100 0.007201 0.046219 0.010030 0.033279 0.151715 -0.043423 -0.033692 0.077114 10.887323 7.923207 1.468089 3.905545 8.661170 3.125339 16.077592 -0.000001 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 0.000087 The total net atomic charge of the unit cell is -0.000005 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= 6294 The rms potential error without charges in kcal/mol is= 3.54952 The rms potential error with partial charges in kcal/mol is= 1.72783 The RRMSE value at monopole order= 0.48678 The rms potential error with partial charges and cloud penetration in kcal/mol is= 1.71557 The RRMSE value at monopole order with cloud penetration is= 0.48332 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.80198 The RRMSE value at dipole order= 0.22594 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.78926 The RRMSE value at dipole order with cloud penetration= 0.22236 ****************************************************** 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.