172 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 11.227000 0.000000 0.000000 }, { 0.000000 17.434000 0.000000 }, { 0.000000 0.000000 17.980000 }] La 1.600970 3.211343 8.636513 1.922214 La 3.575912 16.861990 8.628602 1.942206 La 9.626030 14.222657 17.626513 1.922215 La 7.651088 0.572010 17.618602 1.942209 La 4.012530 11.928343 8.636513 1.922214 La 2.037588 8.144990 8.628602 1.942204 La 7.214470 5.505657 17.626513 1.922215 La 9.189412 9.289010 17.618602 1.942207 H 0.961031 15.376788 12.030418 0.137591 H 11.073190 15.057746 14.200604 0.123011 H 10.666773 3.636732 12.100540 0.125765 H 9.686656 3.910446 14.351636 0.137108 H 0.334565 8.124244 5.189028 0.119010 H 10.439987 8.385754 3.031428 0.119094 H 1.717731 14.313314 8.288780 0.425163 H 10.265969 2.057212 3.040418 0.137592 H 0.153810 2.376254 5.210604 0.123011 H 0.560227 13.797268 3.110540 0.125765 H 1.540344 13.523554 5.361636 0.137108 H 10.892435 9.309756 14.179028 0.119010 H 0.787013 9.048246 12.021428 0.119094 H 9.509269 3.120686 17.278780 0.425168 H 4.652469 6.659788 12.030418 0.137591 H 5.767310 6.340746 14.200604 0.123011 H 6.173727 12.353732 12.100540 0.125765 H 7.153844 12.627446 14.351636 0.137108 H 5.278935 16.841244 5.189028 0.119010 H 6.400513 17.102754 3.031428 0.119094 H 3.895769 5.596314 8.288780 0.425163 H 6.574531 10.774212 3.040418 0.137592 H 5.459690 11.093254 5.210604 0.123012 H 5.053273 5.080268 3.110540 0.125765 H 4.073156 4.806554 5.361636 0.137108 H 5.948065 0.592756 14.179028 0.119010 H 4.826487 0.331246 12.021428 0.119094 H 7.331231 11.837686 17.278780 0.425164 C 0.378350 17.360777 12.012438 -0.105146 C 0.499602 16.056714 12.485312 -0.103384 C 11.075435 15.870170 13.727730 -0.120641 C 10.448969 17.010354 14.168240 -0.111695 C 0.913878 0.441080 10.692706 0.647402 C 9.678797 17.205615 15.405264 0.635049 C 0.232399 5.521348 12.217410 -0.116292 C 10.756589 4.416032 12.620162 -0.110536 C 10.180644 4.576425 13.907530 -0.105412 C 10.433251 5.828186 14.423556 -0.116475 C 0.846516 5.775884 10.881496 0.663771 C 9.941508 6.366897 15.712722 0.647650 C 0.143706 6.110617 5.063168 -0.114460 C 0.013472 7.402476 4.680194 -0.104206 C 10.582570 7.559382 3.457554 -0.122749 C 10.175030 6.351206 2.963104 -0.098351 C 0.681479 5.648616 6.373910 0.654526 C 9.376790 6.161176 1.744060 0.617508 C 10.848650 0.073223 3.022438 -0.105147 C 10.727399 1.377286 3.495312 -0.103385 C 0.151564 1.563830 4.737730 -0.120640 C 0.778031 0.423646 5.178240 -0.111696 C 10.313122 16.992920 1.702706 0.647402 C 1.548203 0.228385 6.415264 0.635049 C 10.994601 11.912652 3.227410 -0.116293 C 0.470411 13.017968 3.630162 -0.110536 C 1.046356 12.857575 4.917530 -0.105411 C 0.793749 11.605814 5.433556 -0.116475 C 10.380484 11.658116 1.891496 0.663771 C 1.285492 11.067103 6.722722 0.647650 C 11.083294 11.323383 14.053168 -0.114461 C -0.013472 10.031524 13.670194 -0.104205 C 0.644430 9.874618 12.447554 -0.122749 C 1.051970 11.082794 11.953104 -0.098351 C 10.545521 11.785384 15.363910 0.654526 C 1.850210 11.272824 10.734060 0.617507 C 5.235150 8.643777 12.012438 -0.105148 C 5.113898 7.339714 12.485312 -0.103384 C 5.765065 7.153170 13.727730 -0.120641 C 6.391531 8.293354 14.168240 -0.111695 C 4.699622 9.158080 10.692706 0.647402 C 7.161703 8.488615 15.405264 0.635048 C 5.381101 14.238348 12.217410 -0.116293 C 6.083911 13.133032 12.620162 -0.110536 C 6.659856 13.293425 13.907530 -0.105411 C 6.407249 14.545186 14.423556 -0.116476 C 4.766984 14.492884 10.881496 0.663771 C 6.898992 15.083897 15.712722 0.647651 C 5.469794 14.827617 5.063168 -0.114460 C 5.600028 16.119476 4.680194 -0.104205 C 6.257930 16.276382 3.457554 -0.122749 C 6.665470 15.068206 2.963104 -0.098350 C 4.932021 14.365616 6.373910 0.654526 C 7.463710 14.878176 1.744060 0.617506 C 5.991850 8.790223 3.022438 -0.105147 C 6.113102 10.094286 3.495312 -0.103385 C 5.461936 10.280830 4.737730 -0.120640 C 4.835469 9.140646 5.178240 -0.111695 C 6.527378 8.275920 1.702706 0.647403 C 4.065297 8.945385 6.415264 0.635049 C 5.845899 3.195652 3.227410 -0.116293 C 5.143089 4.300968 3.630162 -0.110537 C 4.567144 4.140575 4.917530 -0.105411 C 4.819751 2.888814 5.433556 -0.116477 C 6.460016 2.941116 1.891496 0.663771 C 4.328009 2.350103 6.722722 0.647650 C 5.757206 2.606383 14.053168 -0.114460 C 5.626972 1.314524 13.670194 -0.104205 C 4.969070 1.157618 12.447554 -0.122750 C 4.561530 2.365794 11.953104 -0.098350 C 6.294979 3.068384 15.363910 0.654526 C 3.763290 2.555824 10.734060 0.617507 S 10.707190 0.891749 13.085484 0.178921 S 0.185246 6.762997 13.398696 0.180567 S 10.634214 5.043831 3.950566 0.189862 S 0.519810 16.542251 4.095484 0.178922 S 11.041755 10.671003 4.408696 0.180567 S 0.592786 12.390169 12.940566 0.189862 S 6.133310 9.608749 13.085484 0.178922 S 5.428255 15.479997 13.398696 0.180567 S 6.206286 13.760831 3.950566 0.189862 S 5.093690 7.825251 4.095484 0.178922 S 5.798746 1.954003 4.408696 0.180567 S 5.020714 3.673169 12.940566 0.189862 O 1.508909 17.041735 9.969910 -0.600443 O 0.700565 1.645770 10.455370 -0.628010 O 9.629398 16.318224 16.277294 -0.666165 O 9.098361 0.896108 15.561690 -0.602581 O 0.595031 4.911158 10.000476 -0.638738 O 1.466246 6.844588 10.734060 -0.598864 O 9.289220 5.568420 16.437316 -0.614325 O 10.178398 7.580303 15.975230 -0.637878 O 0.923982 4.416032 6.550114 -0.629262 O 0.844270 6.530776 7.258526 -0.603109 O 8.851367 5.019249 1.544482 -0.562054 O 9.182563 7.125276 0.965526 -0.673559 O 2.366652 14.478937 8.725694 -0.682085 O 9.718091 0.392265 0.979910 -0.600444 O 10.526435 15.788230 1.465370 -0.628010 O 1.597602 1.115776 7.287294 -0.666165 O 2.128639 16.537892 6.571690 -0.602580 O 10.631969 12.522842 1.010476 -0.638737 O 9.760754 10.589412 1.744060 -0.598865 O 1.937780 11.865580 7.447316 -0.614324 O 1.048602 9.853697 6.985230 -0.637879 O 10.303018 13.017968 15.540114 -0.629262 O 10.382730 10.903224 16.248526 -0.603110 O 2.375633 12.414751 10.534482 -0.562054 O 2.044437 10.308724 9.955526 -0.673559 O 8.860348 2.955063 17.715694 -0.682089 O 4.104591 8.324735 9.969910 -0.600441 O 4.912935 10.362770 10.455370 -0.628009 O 7.211102 7.601224 16.277294 -0.666165 O 7.742139 9.613108 15.561690 -0.602580 O 5.018469 13.628158 10.000476 -0.638737 O 4.147254 15.561588 10.734060 -0.598865 O 7.551280 14.285420 16.437316 -0.614324 O 6.662102 16.297303 15.975230 -0.637879 O 4.689518 13.133032 6.550114 -0.629262 O 4.769230 15.247776 7.258526 -0.603109 O 7.989133 13.736249 1.544482 -0.562053 O 7.657937 15.842276 0.965526 -0.673559 O 3.246848 5.761937 8.725694 -0.682083 O 7.122409 9.109265 0.979910 -0.600443 O 6.314065 7.071230 1.465370 -0.628010 O 4.015898 9.832776 7.287294 -0.666165 O 3.484861 7.820892 6.571690 -0.602581 O 6.208531 3.805842 1.010476 -0.638737 O 7.079746 1.872412 1.744060 -0.598864 O 3.675720 3.148580 7.447316 -0.614322 O 4.564898 1.136697 6.985230 -0.637878 O 6.537482 4.300968 15.540114 -0.629262 O 6.457770 2.186224 16.248526 -0.603111 O 3.237867 3.697751 10.534482 -0.562057 O 3.569063 1.591724 9.955526 -0.673560 O 7.980152 11.672063 17.715694 -0.682089 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 La 1.600970 3.211343 8.636513 1.922214 229.390011 0.58616074E+04 0.23969490E+06 26.779441 22.411957 1.360711 2.018003 0.999841 104.257391 288.103113 0.466112 0.321347 -1.250884 -0.017291 0.024460 -0.007012 0.030764 0.051778 0.000336 0.038338 0.209400 -0.121968 -0.115181 -0.022426 0.137607 31.877180 22.563226 -3.627708 -0.831241 33.891079 -0.260296 39.177236 -0.004240 2 La 3.575912 16.861990 8.628602 1.942206 232.069909 0.58237140E+04 0.23751789E+06 26.893716 22.301644 1.457491 2.046309 0.999847 103.538657 284.792286 0.468927 0.320262 -1.253216 0.012268 -0.032763 0.012080 0.037012 0.027709 -0.009570 0.021824 0.213792 -0.094224 -0.102134 -0.024290 0.126424 31.968603 22.057902 -3.202846 -0.756201 36.003009 -0.563074 37.844899 -0.009226 3 La 9.626030 14.222657 17.626513 1.922215 229.390206 0.58616126E+04 0.23969516E+06 26.779454 22.411965 1.360716 2.018004 0.999841 104.257431 288.103249 0.466112 0.321347 -1.250884 0.017292 -0.024459 -0.007012 0.030764 0.051777 -0.000337 -0.038340 0.209404 -0.121967 -0.115183 -0.022425 0.137608 31.877199 22.563236 -3.627709 0.831251 33.891117 0.260306 39.177244 -0.004254 4 La 7.651088 0.572010 17.618602 1.942209 232.069958 0.58237141E+04 0.23751789E+06 26.893723 22.301647 1.457484 2.046308 0.999847 103.538635 284.792252 0.468926 0.320262 -1.253215 -0.012267 0.032765 0.012079 0.037012 0.027710 0.009571 -0.021824 0.213792 -0.094227 -0.102134 -0.024291 0.126425 31.968615 22.057910 -3.202848 0.756214 36.003031 0.563067 37.844904 -0.009233 5 La 4.012530 11.928343 8.636513 1.922214 229.390213 0.58616135E+04 0.23969521E+06 26.779456 22.411968 1.360712 2.018003 0.999841 104.257438 288.103286 0.466112 0.321347 -1.250884 0.017292 0.024458 -0.007011 0.030763 -0.051778 -0.000337 0.038339 0.209403 -0.121969 -0.115182 -0.022426 0.137608 31.877199 22.563241 3.627709 0.831246 33.891101 -0.260297 39.177256 -0.004244 6 La 2.037588 8.144990 8.628602 1.942204 232.070297 0.58237265E+04 0.23751853E+06 26.893747 22.301669 1.457495 2.046310 0.999847 103.538735 284.792599 0.468926 0.320262 -1.253215 -0.012268 -0.032763 0.012080 0.037011 -0.027705 0.009571 0.021823 0.213797 -0.094216 -0.102136 -0.024289 0.126424 31.968641 22.057922 3.202852 0.756198 36.003052 -0.563080 37.844948 -0.009226 7 La 7.214470 5.505657 17.626513 1.922215 229.390296 0.58616154E+04 0.23969531E+06 26.779463 22.411973 1.360712 2.018003 0.999841 104.257439 288.103315 0.466111 0.321347 -1.250883 -0.017293 -0.024457 -0.007009 0.030762 -0.051778 0.000337 -0.038340 0.209403 -0.121970 -0.115183 -0.022426 0.137609 31.877211 22.563250 3.627708 -0.831248 33.891117 0.260306 39.177267 -0.004269 8 La 9.189412 9.289010 17.618602 1.942207 232.069694 0.58237068E+04 0.23751751E+06 26.893700 22.301630 1.457490 2.046309 0.999847 103.538597 284.792068 0.468927 0.320262 -1.253216 0.012267 0.032765 0.012078 0.037012 -0.027712 -0.009570 -0.021825 0.213787 -0.094229 -0.102133 -0.024291 0.126424 31.968585 22.057886 3.202847 -0.756207 36.003006 0.563069 37.844862 -0.009223 9 H 0.961031 15.376788 12.030418 0.137591 1.051289 0.75380113E+01 0.73776496E+02 1.786751 1.667503 -1.138801 2.359178 0.995578 3.571359 10.375622 0.452415 1.383272 -0.687107 0.022646 -0.028463 -0.024217 0.043698 -0.010301 -0.007394 0.006194 -0.004634 0.009571 -0.012469 -0.003539 0.016008 1.838238 1.727098 -0.364050 -0.335110 2.055797 0.307621 1.731818 0.000053 10 H 11.073190 15.057746 14.200604 0.123011 1.211569 0.87997922E+01 0.89397333E+02 1.938275 1.779086 -1.396407 2.215480 0.993285 3.871351 11.406076 0.446994 1.348816 -0.692430 0.000915 -0.029954 0.018414 0.035173 -0.003740 -0.002410 -0.004266 -0.001618 0.002616 -0.007005 0.001948 0.005057 2.013982 1.554330 0.043410 -0.135514 2.622497 -0.524949 1.865119 -0.000112 11 H 10.666773 3.636732 12.100540 0.125765 1.305924 0.97350718E+01 0.10100870E+03 2.014700 1.856463 -1.375317 2.230119 0.993179 3.816921 11.212272 0.444654 1.327592 -0.698067 -0.005555 -0.029314 -0.024645 0.038698 0.006860 -0.000471 0.009098 0.000263 0.002433 -0.011700 0.000568 0.011132 2.080311 1.619545 0.041417 -0.090044 2.641407 0.534503 1.979981 -0.000020 12 H 9.686656 3.910446 14.351636 0.137108 0.979100 0.68596819E+01 0.65510673E+02 1.697562 1.585314 -1.035436 2.405651 0.996924 3.478084 9.950357 0.466810 1.373909 -0.688933 -0.023267 -0.030612 0.019406 0.043070 0.011874 -0.005272 -0.003579 -0.008090 0.005912 -0.013866 -0.000595 0.014461 1.752627 1.663886 0.368293 -0.313479 1.936862 -0.298865 1.657132 -0.000004 13 H 0.334565 8.124244 5.189028 0.119010 1.164249 0.83622128E+01 0.84332237E+02 1.916289 1.754074 -1.543201 2.141045 0.992420 4.040034 12.071782 0.440178 1.379767 -0.684786 0.012997 0.025286 0.022392 0.036189 0.003852 0.002629 0.005242 0.003066 -0.005736 -0.006576 -0.001391 0.007967 1.999982 1.689809 0.346821 0.348587 2.402615 0.460743 1.907521 0.000057 14 H 10.439987 8.385754 3.031428 0.119094 1.200149 0.87012989E+01 0.88153880E+02 1.915936 1.760319 -1.516755 2.149085 0.993347 3.965956 11.671141 0.452709 1.335457 -0.694112 -0.006751 0.029142 -0.016970 0.034392 -0.001585 0.001303 -0.005375 -0.000545 -0.002947 -0.005555 -0.000502 0.006057 1.991773 1.560041 -0.157044 0.204497 2.598988 -0.444793 1.816290 -0.000127 15 H 1.717731 14.313314 8.288780 0.425163 0.409389 0.24281869E+01 0.18075333E+02 0.999567 0.986191 -1.314155 2.453402 0.999903 2.026222 5.296040 0.547811 1.502004 -0.666725 -0.025434 -0.006970 -0.010758 0.028482 0.005431 0.001575 -0.000790 0.028754 0.019718 -0.018700 0.006277 0.012423 1.006800 1.023414 0.043160 0.100102 0.978861 0.038616 1.018125 0.004194 16 H 10.265969 2.057212 3.040418 0.137592 1.051292 0.75380413E+01 0.73776882E+02 1.786756 1.667507 -1.138808 2.359175 0.995578 3.571368 10.375663 0.452414 1.383274 -0.687107 -0.022646 0.028463 -0.024217 0.043698 -0.010301 0.007394 -0.006193 -0.004634 0.009571 -0.012469 -0.003539 0.016008 1.838243 1.727103 -0.364052 0.335111 2.055803 -0.307622 1.731823 0.000053 17 H 0.153810 2.376254 5.210604 0.123011 1.211566 0.87997672E+01 0.89397017E+02 1.938272 1.779084 -1.396405 2.215482 0.993285 3.871346 11.406058 0.446994 1.348816 -0.692430 -0.000915 0.029954 0.018414 0.035173 -0.003740 0.002410 0.004266 -0.001618 0.002616 -0.007005 0.001948 0.005057 2.013979 1.554328 0.043411 0.135514 2.622492 0.524948 1.865117 -0.000113 18 H 0.560227 13.797268 3.110540 0.125765 1.305924 0.97350742E+01 0.10100875E+03 2.014701 1.856464 -1.375317 2.230118 0.993179 3.816922 11.212280 0.444653 1.327593 -0.698067 0.005555 0.029314 -0.024645 0.038698 0.006860 0.000471 -0.009098 0.000263 0.002433 -0.011700 0.000569 0.011132 2.080312 1.619546 0.041417 0.090044 2.641409 -0.534504 1.979982 -0.000020 19 H 1.540344 13.523554 5.361636 0.137108 0.979097 0.68596569E+01 0.65510368E+02 1.697558 1.585311 -1.035432 2.405653 0.996924 3.478076 9.950326 0.466810 1.373909 -0.688933 0.023267 0.030612 0.019406 0.043070 0.011874 0.005272 0.003579 -0.008090 0.005913 -0.013866 -0.000595 0.014461 1.752623 1.663882 0.368292 0.313478 1.936858 0.298864 1.657128 -0.000004 20 H 10.892435 9.309756 14.179028 0.119010 1.164247 0.83622024E+01 0.84332096E+02 1.916287 1.754072 -1.543199 2.141046 0.992420 4.040030 12.071763 0.440178 1.379766 -0.684786 -0.012997 -0.025286 0.022392 0.036189 0.003852 -0.002629 -0.005242 0.003066 -0.005736 -0.006576 -0.001391 0.007967 1.999980 1.689808 0.346821 -0.348587 2.402612 -0.460742 1.907519 0.000057 21 H 0.787013 9.048246 12.021428 0.119094 1.200148 0.87012929E+01 0.88153803E+02 1.915936 1.760318 -1.516755 2.149085 0.993347 3.965954 11.671134 0.452709 1.335457 -0.694112 0.006751 -0.029142 -0.016970 0.034392 -0.001585 -0.001303 0.005375 -0.000545 -0.002947 -0.005555 -0.000502 0.006057 1.991773 1.560040 -0.157044 -0.204497 2.598988 0.444793 1.816290 -0.000127 22 H 9.509269 3.120686 17.278780 0.425168 0.409392 0.24282110E+01 0.18075565E+02 0.999572 0.986195 -1.314154 2.453400 0.999904 2.026234 5.296086 0.547810 1.502003 -0.666725 0.025435 0.006970 -0.010758 0.028482 0.005431 -0.001576 0.000790 0.028753 0.019715 -0.018698 0.006275 0.012423 1.006805 1.023419 0.043160 -0.100102 0.978866 -0.038617 1.018130 0.004194 23 H 4.652469 6.659788 12.030418 0.137591 1.051289 0.75380106E+01 0.73776490E+02 1.786751 1.667503 -1.138803 2.359178 0.995578 3.571359 10.375623 0.452415 1.383273 -0.687107 -0.022646 -0.028463 -0.024218 0.043698 0.010301 0.007394 0.006194 -0.004634 0.009571 -0.012469 -0.003539 0.016008 1.838238 1.727098 0.364050 0.335110 2.055797 0.307621 1.731819 0.000053 24 H 5.767310 6.340746 14.200604 0.123011 1.211567 0.87997823E+01 0.89397208E+02 1.938274 1.779085 -1.396407 2.215481 0.993285 3.871349 11.406069 0.446994 1.348816 -0.692430 -0.000915 -0.029954 0.018414 0.035173 0.003740 0.002410 -0.004266 -0.001618 0.002616 -0.007005 0.001948 0.005057 2.013981 1.554329 -0.043410 0.135514 2.622495 -0.524948 1.865118 -0.000112 25 H 6.173727 12.353732 12.100540 0.125765 1.305922 0.97350585E+01 0.10100853E+03 2.014699 1.856462 -1.375316 2.230119 0.993179 3.816918 11.212262 0.444654 1.327592 -0.698067 0.005555 -0.029314 -0.024645 0.038698 -0.006860 0.000471 0.009098 0.000263 0.002433 -0.011700 0.000568 0.011132 2.080310 1.619544 -0.041417 0.090044 2.641405 0.534503 1.979980 -0.000020 26 H 7.153844 12.627446 14.351636 0.137108 0.979097 0.68596626E+01 0.65510442E+02 1.697560 1.585312 -1.035433 2.405652 0.996924 3.478078 9.950336 0.466810 1.373909 -0.688932 0.023267 -0.030612 0.019406 0.043070 -0.011874 0.005272 -0.003579 -0.008090 0.005913 -0.013866 -0.000595 0.014461 1.752624 1.663884 -0.368292 0.313479 1.936859 -0.298865 1.657130 -0.000004 27 H 5.278935 16.841244 5.189028 0.119010 1.164248 0.83622046E+01 0.84332120E+02 1.916287 1.754072 -1.543199 2.141046 0.992420 4.040030 12.071762 0.440178 1.379765 -0.684786 -0.012997 0.025286 0.022392 0.036189 -0.003852 -0.002629 0.005242 0.003066 -0.005736 -0.006576 -0.001391 0.007967 1.999980 1.689808 -0.346821 -0.348587 2.402612 0.460742 1.907519 0.000057 28 H 6.400513 17.102754 3.031428 0.119094 1.200149 0.87012989E+01 0.88153879E+02 1.915936 1.760319 -1.516755 2.149085 0.993347 3.965956 11.671141 0.452709 1.335457 -0.694112 0.006751 0.029142 -0.016970 0.034392 0.001585 -0.001303 -0.005375 -0.000545 -0.002947 -0.005555 -0.000502 0.006057 1.991773 1.560041 0.157044 -0.204497 2.598989 -0.444793 1.816290 -0.000127 29 H 3.895769 5.596314 8.288780 0.425163 0.409388 0.24281776E+01 0.18075241E+02 0.999564 0.986188 -1.314153 2.453403 0.999903 2.026217 5.296018 0.547813 1.502001 -0.666726 0.025434 -0.006970 -0.010758 0.028482 -0.005430 -0.001574 -0.000788 0.028756 0.019718 -0.018700 0.006277 0.012423 1.006797 1.023411 -0.043160 -0.100101 0.978858 0.038616 1.018122 0.004194 30 H 6.574531 10.774212 3.040418 0.137592 1.051289 0.75380158E+01 0.73776566E+02 1.786753 1.667504 -1.138806 2.359176 0.995578 3.571361 10.375636 0.452415 1.383274 -0.687107 0.022646 0.028464 -0.024217 0.043698 0.010301 -0.007394 -0.006193 -0.004634 0.009571 -0.012469 -0.003539 0.016008 1.838239 1.727099 0.364051 -0.335110 2.055799 -0.307622 1.731820 0.000053 31 H 5.459690 11.093254 5.210604 0.123012 1.211566 0.87997713E+01 0.89397072E+02 1.938273 1.779084 -1.396406 2.215481 0.993285 3.871347 11.406063 0.446994 1.348816 -0.692430 0.000915 0.029954 0.018414 0.035173 0.003740 -0.002410 0.004266 -0.001618 0.002616 -0.007005 0.001948 0.005057 2.013979 1.554328 -0.043411 -0.135514 2.622492 0.524948 1.865117 -0.000113 32 H 5.053273 5.080268 3.110540 0.125765 1.305923 0.97350692E+01 0.10100869E+03 2.014701 1.856463 -1.375317 2.230119 0.993179 3.816921 11.212278 0.444653 1.327593 -0.698067 -0.005555 0.029314 -0.024645 0.038698 -0.006860 -0.000471 -0.009098 0.000263 0.002433 -0.011700 0.000569 0.011132 2.080312 1.619546 -0.041418 -0.090044 2.641408 -0.534504 1.979982 -0.000020 33 H 4.073156 4.806554 5.361636 0.137108 0.979097 0.68596569E+01 0.65510368E+02 1.697558 1.585311 -1.035432 2.405653 0.996924 3.478076 9.950326 0.466810 1.373909 -0.688933 -0.023267 0.030612 0.019406 0.043070 -0.011874 -0.005272 0.003579 -0.008090 0.005913 -0.013866 -0.000595 0.014461 1.752623 1.663883 -0.368292 -0.313478 1.936858 0.298864 1.657128 -0.000004 34 H 5.948065 0.592756 14.179028 0.119010 1.164247 0.83622006E+01 0.84332078E+02 1.916287 1.754072 -1.543199 2.141046 0.992420 4.040030 12.071765 0.440178 1.379766 -0.684786 0.012997 -0.025286 0.022392 0.036189 -0.003852 0.002629 -0.005242 0.003066 -0.005736 -0.006576 -0.001391 0.007967 1.999980 1.689808 -0.346821 0.348587 2.402612 -0.460742 1.907520 0.000057 35 H 4.826487 0.331246 12.021428 0.119094 1.200149 0.87012975E+01 0.88153860E+02 1.915936 1.760319 -1.516755 2.149085 0.993347 3.965955 11.671137 0.452709 1.335457 -0.694112 -0.006751 -0.029142 -0.016970 0.034392 0.001585 0.001303 0.005375 -0.000545 -0.002947 -0.005555 -0.000502 0.006057 1.991773 1.560041 0.157044 0.204497 2.598988 0.444793 1.816290 -0.000127 36 H 7.331231 11.837686 17.278780 0.425164 0.409389 0.24281878E+01 0.18075341E+02 0.999567 0.986191 -1.314155 2.453402 0.999903 2.026223 5.296043 0.547811 1.502003 -0.666725 -0.025434 0.006970 -0.010758 0.028482 -0.005431 0.001575 0.000790 0.028754 0.019718 -0.018699 0.006277 0.012423 1.006800 1.023414 -0.043160 0.100102 0.978861 -0.038616 1.018125 0.004194 37 C 0.378350 17.360777 12.012438 -0.105146 44.953938 0.54456127E+03 0.13434912E+05 10.981533 7.758660 -0.020411 1.971647 0.999194 29.435879 84.425945 0.598908 0.414532 -1.074070 -0.006849 -0.020041 0.025271 0.032972 -0.004027 0.004196 0.018095 -0.011401 -0.042166 -0.024380 0.002386 0.021994 13.736058 9.848275 1.823445 -7.129795 12.650461 -5.731814 18.709438 0.011520 38 C 0.499602 16.056714 12.485312 -0.103384 35.643042 0.45958617E+03 0.11035533E+05 9.634304 7.292485 -0.141995 1.926185 0.999107 30.271298 90.052977 0.587847 0.433926 -1.045707 -0.007469 0.010369 0.007444 0.014789 0.005954 0.009007 0.008413 0.057667 0.044922 -0.038010 0.008841 0.029169 11.095858 8.705944 -0.710596 -5.073300 11.742960 -1.590985 12.838671 0.008538 39 C 11.075435 15.870170 13.727730 -0.120641 36.660732 0.46513707E+03 0.11225743E+05 9.839657 7.355374 -0.240466 1.888612 0.998742 30.886419 92.745396 0.581851 0.436174 -1.042184 0.001734 0.011857 -0.013204 0.017831 0.016364 0.013890 -0.000941 0.053459 0.015820 -0.034566 -0.000062 0.034628 11.390022 8.840663 -0.930032 -5.155396 12.349953 -1.449515 12.979449 -0.000676 40 C 10.448969 17.010354 14.168240 -0.111695 45.991747 0.53314937E+03 0.13105385E+05 11.152628 7.688809 -0.041351 1.966314 0.999160 29.470253 84.823441 0.599245 0.415815 -1.071481 0.016762 -0.008842 -0.031920 0.037122 0.004824 0.007265 -0.016584 -0.023326 -0.011311 -0.020744 -0.002857 0.023601 14.103054 12.683198 -2.243960 -9.525213 10.559459 1.435018 19.066507 0.013101 41 C 0.913878 0.441080 10.692706 0.647402 23.325734 0.24326551E+03 0.50176156E+04 7.575201 5.574335 -0.121649 2.019152 0.999266 22.213547 62.673282 0.619944 0.479002 -1.013018 0.015287 0.013921 -0.050604 0.054665 0.033496 0.081799 0.030637 0.086262 -0.109593 -0.084958 -0.036258 0.121216 8.924229 6.488464 -0.340892 -3.423452 9.911441 -1.490951 10.372783 -0.000416 42 C 9.678797 17.205615 15.405264 0.635049 23.921327 0.24175326E+03 0.49893049E+04 7.736372 5.565927 -0.135501 2.013263 0.999447 22.412033 63.694544 0.617596 0.480545 -1.010044 -0.020121 -0.003999 0.051305 0.055254 0.048796 0.080108 0.026650 0.050558 -0.123108 -0.088800 -0.029738 0.118538 9.304436 7.520249 -1.408603 -4.183640 8.808266 -0.672379 11.584793 -0.000268 43 C 0.232399 5.521348 12.217410 -0.116292 46.091431 0.54646388E+03 0.13524766E+05 11.190981 7.802966 -0.083578 1.950283 0.999170 29.758551 86.133549 0.592309 0.417820 -1.069481 -0.016632 -0.019203 0.031905 0.040784 -0.000460 0.014114 0.024653 0.001340 -0.023445 -0.031257 0.004642 0.026615 14.033398 11.488352 2.882822 -8.504171 11.080095 -1.910960 19.531749 0.006710 44 C 10.756589 4.416032 12.620162 -0.110536 36.100591 0.45760584E+03 0.11006602E+05 9.746280 7.300737 -0.249408 1.887786 0.998797 30.768752 92.443839 0.583004 0.436790 -1.041097 -0.007370 0.013657 0.008920 0.017900 -0.009954 0.017046 0.001613 0.055513 0.011497 -0.032053 -0.004053 0.036105 11.235978 8.429092 1.514861 -4.665452 12.087302 1.339692 13.191540 0.001074 45 C 10.180644 4.576425 13.907530 -0.105412 35.220176 0.45477402E+03 0.10876853E+05 9.524011 7.234363 -0.074064 1.948602 0.999364 30.044947 88.817366 0.593420 0.431555 -1.048529 0.005097 0.006648 -0.012882 0.015366 -0.002074 0.012172 -0.007839 0.039086 0.018457 -0.024644 -0.000668 0.025312 10.938871 8.261610 1.402233 -4.574577 11.510661 1.381360 13.044343 0.002172 46 C 10.433251 5.828186 14.423556 -0.116475 44.662136 0.53346057E+03 0.13110060E+05 10.912959 7.675605 -0.049332 1.960564 0.999236 29.536737 84.901720 0.601796 0.414147 -1.072959 0.004975 -0.021097 -0.033235 0.039679 0.006730 0.001735 -0.017996 -0.004159 -0.022302 -0.021236 0.001691 0.019545 13.549842 9.288492 -0.915101 -6.485246 12.403084 5.482377 18.957949 0.006050 47 C 0.846516 5.775884 10.881496 0.663771 23.970781 0.24059925E+03 0.49619522E+04 7.793423 5.599123 -0.240536 1.985902 0.999100 22.166946 63.075168 0.607814 0.488626 -1.005355 0.037300 -0.004296 -0.058382 0.069413 -0.049726 0.038831 -0.013345 0.106041 -0.181544 -0.070349 -0.042315 0.112664 9.309602 6.941374 2.233204 -3.189650 9.681471 0.250880 11.305960 -0.000265 48 C 9.941508 6.366897 15.712722 0.647650 23.514633 0.24347930E+03 0.50259338E+04 7.623122 5.578023 -0.143135 2.011664 0.999232 22.233904 62.869682 0.619187 0.479214 -1.012341 -0.013334 0.016057 0.059670 0.063214 -0.030366 0.084438 -0.034132 0.077285 -0.076711 -0.083084 -0.036068 0.119152 9.002409 6.394102 0.555605 -3.389199 9.822742 1.468321 10.790384 -0.000194 49 C 0.143706 6.110617 5.063168 -0.114460 45.314871 0.52693536E+03 0.12921234E+05 11.056337 7.649143 -0.003086 1.979836 0.999246 29.405515 84.673578 0.599874 0.416389 -1.070572 -0.009474 0.021989 -0.032265 0.040178 -0.005667 -0.005903 0.020975 0.002656 -0.023018 -0.024213 0.001469 0.022743 13.989035 10.022771 -2.416699 7.573288 13.237903 -4.978453 18.706432 0.026469 50 C 0.013472 7.402476 4.680194 -0.104206 37.262982 0.45621777E+03 0.10991430E+05 10.046116 7.347956 -0.367263 1.851791 0.998842 30.902268 93.658863 0.572838 0.443805 -1.034454 -0.011666 -0.012037 -0.013286 0.021389 -0.004614 -0.034428 0.008854 0.112833 0.020706 -0.061022 -0.010850 0.071872 11.838645 8.763516 0.210623 5.618019 13.148347 -0.738572 13.604072 0.013819 51 C 10.582570 7.559382 3.457554 -0.122749 36.896665 0.45808754E+03 0.11018989E+05 9.884044 7.295167 -0.246334 1.885774 0.999182 30.860364 92.664835 0.584466 0.435666 -1.041967 -0.003317 -0.012192 0.013314 0.018355 -0.015444 -0.025167 -0.004468 0.094341 0.011797 -0.052974 -0.005511 0.058485 11.590369 8.670520 0.408507 5.519484 12.763743 -0.561918 13.336844 0.001009 52 C 10.175030 6.351206 2.963104 -0.098351 45.430456 0.51416549E+03 0.12530135E+05 11.093646 7.555520 -0.040906 1.971098 0.999203 29.088097 83.481217 0.603665 0.416349 -1.070673 0.011966 0.009565 0.032086 0.035555 -0.004468 -0.009442 -0.011706 0.000780 -0.013035 -0.018391 0.006594 0.011797 14.240399 12.309716 1.948415 9.625018 11.061552 2.211560 19.349930 0.027495 53 C 0.681479 5.648616 6.373910 0.654526 25.020761 0.24680282E+03 0.51127276E+04 7.983469 5.644003 -0.178525 2.004022 0.999324 22.202635 62.929101 0.610869 0.484011 -1.009647 0.029678 -0.012627 0.055518 0.064207 0.017728 -0.058690 -0.001135 0.127920 -0.170578 -0.077723 -0.036935 0.114658 9.672373 6.169063 -1.456685 3.394725 11.407753 -1.161013 11.440303 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1.544482 -0.562053 38.539080 0.58214810E+03 0.14261461E+05 9.122405 7.518956 0.337560 2.162072 0.995401 27.790095 73.502446 0.686535 0.364177 -1.136051 -0.036430 -0.017360 0.013505 0.042555 -0.028696 0.059803 0.048148 -0.028470 -0.191965 -0.114991 0.048878 0.066113 10.357274 8.571271 -3.895516 -2.185361 13.961751 2.174529 8.538800 0.028423 158 O 7.657937 15.842276 0.965526 -0.673559 46.359980 0.71848953E+03 0.18610176E+05 10.360636 8.405019 -0.006427 2.009654 0.995791 30.363878 83.423319 0.641339 0.368713 -1.129019 -0.016572 -0.052797 0.063209 0.084009 0.054806 0.056159 -0.007970 0.031751 0.004341 -0.080649 0.000368 0.080281 12.076661 8.112435 1.871948 -2.783492 13.188643 -5.288216 14.928906 0.004192 159 O 3.246848 5.761937 8.725694 -0.682083 34.177618 0.63773663E+03 0.16021217E+05 8.583653 8.018586 0.109384 2.063100 0.993073 29.451301 79.490501 0.644861 0.378082 -1.122815 0.029486 -0.020724 0.075310 0.083489 -0.044565 0.073080 -0.016627 0.201408 0.449235 -0.185001 -0.001803 0.186804 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168 O 6.537482 4.300968 15.540114 -0.629262 41.502554 0.58292632E+03 0.14284940E+05 9.556538 7.477289 0.417350 2.176761 0.995169 28.423138 75.182283 0.694921 0.359671 -1.139621 0.010365 -0.035105 -0.045046 0.058043 0.008190 -0.037720 0.007106 -0.017268 -0.221063 -0.086788 0.037216 0.049573 11.226249 7.230584 2.945755 1.795132 17.640580 2.970441 8.807583 0.002041 169 O 6.457770 2.186224 16.248526 -0.603111 39.041186 0.56383748E+03 0.13741555E+05 9.202379 7.396171 0.224376 2.111203 0.995955 28.438458 75.715150 0.690769 0.363824 -1.133136 -0.024076 0.052878 -0.053735 0.079140 -0.008516 -0.033664 -0.036305 0.066709 -0.051011 -0.065531 0.007615 0.057916 10.564376 7.086742 -1.840157 2.868348 11.345609 -4.338721 13.260777 0.068625 170 O 3.237867 3.697751 10.534482 -0.562057 38.539238 0.58215108E+03 0.14261553E+05 9.122430 7.518975 0.337561 2.162071 0.995401 27.790163 73.502690 0.686534 0.364177 -1.136051 0.036430 0.017360 0.013507 0.042555 -0.028696 -0.059803 -0.048146 -0.028468 -0.191969 -0.114991 0.048879 0.066112 10.357304 8.571296 -3.895529 2.185371 13.961788 -2.174534 8.538827 0.028417 171 O 3.569063 1.591724 9.955526 -0.673560 46.360009 0.71849003E+03 0.18610192E+05 10.360640 8.405021 -0.006428 2.009654 0.995791 30.363891 83.423359 0.641339 0.368713 -1.129019 0.016572 0.052797 0.063209 0.084009 0.054806 -0.056159 0.007970 0.031750 0.004342 -0.080648 0.000368 0.080280 12.076666 8.112436 1.871947 2.783492 13.188648 5.288220 14.928912 0.004192 172 O 7.980152 11.672063 17.715694 -0.682089 34.177906 0.63774349E+03 0.16021430E+05 8.583688 8.018617 0.109398 2.063101 0.993073 29.451478 79.491033 0.644862 0.378080 -1.122816 -0.029485 0.020726 0.075312 0.083491 -0.044588 -0.073064 0.016667 0.201383 0.449235 -0.184999 -0.001798 0.186798 9.191828 7.943269 -0.583395 0.914014 10.748821 0.029643 8.883395 0.565561 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 3.335320 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= 202808 The rms potential error without charges in kcal/mol is= 3.97150 The rms potential error with partial charges in kcal/mol is= 1.25201 The RRMSE value at monopole order= 0.31525 The rms potential error with partial charges and cloud penetration in kcal/mol is= 1.26176 The RRMSE value at monopole order with cloud penetration is= 0.31771 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 1.04831 The RRMSE value at dipole order= 0.26396 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 1.05980 The RRMSE value at dipole order with cloud penetration= 0.26685 ****************************************************** 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.