143 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 12.036000 0.000000 0.000000 }, { -3.254359 14.950911 0.000000 }, { -3.339860 -6.159642 15.385610 }] Co 4.128828 0.314246 14.013214 0.997717 Co 1.312953 8.477023 1.372396 1.000056 Co -1.627180 7.475455 0.000000 0.919645 H -0.809240 0.087995 4.175655 0.099538 H -1.259018 1.059199 5.331114 0.092555 H 7.348913 1.193178 2.763256 0.132479 H 7.056176 2.973628 1.292391 0.127671 H -1.311253 4.172619 2.017053 0.115984 H -0.877395 2.313994 3.447915 0.135516 H 0.223132 -1.530050 5.797298 0.098046 H -0.573971 -1.916861 7.095843 0.088882 H 0.554160 1.881497 8.539014 0.123598 H 1.678475 2.023356 10.529911 0.129909 H 2.127643 -1.965972 10.463753 0.118282 H 1.100248 -2.072644 8.429776 0.115330 H 8.389667 -0.372427 6.274252 0.087558 H 9.487696 0.293220 7.169694 0.084339 H -1.924388 0.123141 9.525231 0.132032 H -2.881843 0.810619 11.523822 0.120170 H 5.813633 -1.234381 10.626841 0.127115 H 6.771087 -1.921859 8.628250 0.136920 H 5.747649 13.034004 4.507984 0.101654 H 6.532842 12.084582 5.486509 0.093143 H -2.836020 12.007310 2.135523 0.135324 H 9.105392 10.305620 0.593885 0.118703 H 5.528181 9.202710 2.067826 0.125120 H 5.681894 10.881604 3.692546 0.124507 H -4.003728 0.478858 13.640882 0.396955 H 6.251021 8.703274 11.209955 0.099446 H 6.700799 7.732070 10.054496 0.092458 H -1.907132 7.598091 12.622354 0.132465 H -1.614395 5.817641 14.093219 0.127602 H 6.753034 4.618650 13.368557 0.115969 H 6.319176 6.477275 11.937695 0.135504 H 5.218649 10.321319 9.588312 0.097974 H 6.015752 10.708130 8.289767 0.088836 H 4.887621 6.909772 6.846596 0.123390 H 3.763306 6.767913 4.855699 0.129645 H 3.314138 10.757241 4.921857 0.118155 H 4.341533 10.863913 6.955834 0.115301 H -2.947886 9.163696 9.111358 0.087421 H -4.045915 8.498049 8.215916 0.084231 H 7.366169 8.668128 5.860379 0.131996 H 8.323624 7.980650 3.861788 0.120118 H -0.371852 10.025650 4.758769 0.127011 H -1.329306 10.713128 6.757360 0.136847 H -0.305868 -4.242735 10.877626 0.101642 H -1.091061 -3.293313 9.899101 0.093118 H 8.277801 -3.216041 13.250087 0.135390 H -3.663611 -1.514351 14.791725 0.118678 H -0.086400 -0.411441 13.317784 0.125109 H -0.240113 -2.090335 11.693064 0.124499 H 9.445509 8.312411 1.744728 0.397147 C 10.283358 -0.912050 5.721293 0.076673 C -1.517588 0.282561 4.810003 -0.073859 C 9.242354 1.573746 3.257903 0.277478 C 8.054694 1.778673 2.607861 -0.231262 C 7.872745 2.842617 1.716726 -0.072955 C 8.929448 3.687782 1.484096 -0.044988 C 10.059165 3.535648 2.140446 -0.080376 C 10.331944 2.437490 3.042351 -0.268786 C 8.771899 4.851410 0.568037 0.599301 C -0.436368 -1.219713 6.437493 -0.073924 C 0.682116 -0.096586 8.247918 0.263147 C 0.880782 1.101942 8.925192 -0.230875 C 1.523742 1.200706 10.123731 -0.081329 C 1.938570 0.009904 10.708077 -0.043454 C 1.800907 -1.190443 10.068959 -0.087389 C 1.187387 -1.253067 8.858573 -0.255072 C 2.569809 0.074812 12.092012 0.557495 C 9.224811 -0.534526 6.738897 -0.065376 C 8.536620 -0.966727 8.879036 0.277799 C -2.785806 -0.149455 9.746784 -0.206592 C -3.358764 0.262400 10.943784 -0.070287 C 7.389467 -0.143502 11.273498 -0.088074 C 6.674717 -0.962402 10.406827 -0.059789 C 7.249212 -1.373640 9.208288 -0.214679 C 6.642248 0.263901 12.516348 0.611156 C 6.610463 12.865575 4.917856 -0.068643 C 7.443867 11.610003 3.056967 0.285440 C 8.469896 11.430435 2.131215 -0.212603 C 8.417318 10.408795 1.211155 -0.118505 C 7.329147 9.523079 1.200385 -0.079035 C 6.284643 9.743653 2.102136 -0.043113 C 6.359007 10.773032 3.063737 -0.238987 C 7.295070 8.383602 0.272171 0.562447 C -4.841577 9.703319 9.664317 0.076627 C -5.076631 8.508708 10.575607 -0.073806 C -3.800573 7.217523 12.127707 0.277456 C -2.612913 7.012596 12.777749 -0.231307 C -2.430964 5.948652 13.668884 -0.073019 C -3.487667 5.103487 13.901514 -0.045180 C -4.617384 5.255621 13.245164 -0.080331 C -4.890163 6.353779 12.343259 -0.268794 C -3.330118 3.939859 14.817573 0.599757 C 5.878149 10.010982 8.948117 -0.073888 C 4.759665 8.887855 7.137692 0.263097 C 4.560999 7.689327 6.460418 -0.230878 C 3.918039 7.590563 5.261879 -0.081380 C 3.503211 8.781365 4.677533 -0.043643 C 3.640874 9.981712 5.316651 -0.087332 C 4.254394 10.044336 6.527037 -0.255083 C 2.871972 8.716457 3.293598 0.557650 C -3.783030 9.325795 8.646713 -0.065293 C -3.094839 9.757996 6.506574 0.277820 C 8.227587 8.940724 5.638826 -0.206580 C -3.235455 8.528869 4.441826 -0.070333 C -1.947686 8.934771 4.112112 -0.088231 C -1.232936 9.753671 4.978783 -0.059793 C -1.807431 10.164909 6.177322 -0.214684 C -1.200467 8.527368 2.869262 0.611347 C -1.168682 -4.074306 10.467754 -0.068650 C -2.002086 -2.818734 12.328643 0.285465 C -3.028115 -2.639166 13.254395 -0.212729 C -2.975537 -1.617526 14.174455 -0.118406 C -1.887366 -0.731810 14.185225 -0.079014 C -0.842862 -0.952384 13.283474 -0.043114 C -0.917226 -1.981763 12.321873 -0.238971 C -1.853289 0.407667 15.113439 0.563223 O 9.298593 0.529216 4.127805 -0.203495 O 9.784208 5.547655 0.374640 -0.598617 O 7.624566 5.046785 0.042310 -0.543092 O 0.026642 -0.040938 7.072611 -0.194115 O 2.885472 1.161425 12.537580 -0.530782 O 2.849293 -1.004945 12.700359 -0.569053 O 9.014952 -1.478958 7.699729 -0.214195 O 5.500167 -0.136039 12.688513 -0.447601 O 7.370732 0.950219 13.390404 -0.530276 O 7.589040 12.642403 3.915792 -0.195916 O 5.002043 1.914907 14.976660 -0.617388 O 6.246422 7.697415 0.159241 -0.474613 O -3.856812 8.262053 11.257805 -0.203507 O -4.342427 3.243614 15.010970 -0.598842 O -2.182785 3.744484 15.343300 -0.543153 O 5.415139 8.832207 8.312999 -0.194093 O 2.556309 7.629844 2.848030 -0.530690 O 2.592488 9.796214 2.685251 -0.569289 O -3.573171 10.270227 7.685881 -0.214254 O -0.058386 8.927308 2.697097 -0.448193 O -1.928951 7.841050 1.995206 -0.530019 O -2.147259 -3.851134 11.469818 -0.195889 O 0.439738 6.876362 0.408950 -0.619142 O -0.804641 1.093854 15.226369 -0.475474 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 Co 4.128828 0.314246 14.013214 0.997717 109.828250 0.21381191E+04 0.69139925E+05 17.328171 13.906174 0.748980 2.118560 0.997072 44.405930 115.498181 0.558463 0.339168 -1.212846 -0.020714 0.003766 -0.005213 0.021690 0.030305 0.017962 -0.048267 -0.089661 -0.010298 -0.070578 -0.007762 0.078340 22.562359 21.963086 -0.611564 6.630329 15.362388 5.079904 30.361603 -2.938603 2 Co 1.312953 8.477023 1.372396 1.000056 109.686140 0.21346918E+04 0.69000764E+05 17.314126 13.895387 0.752991 2.119910 0.997093 44.372465 115.383882 0.558663 0.339186 -1.212841 0.021376 -0.004190 0.005885 0.022563 0.024808 0.020060 -0.046765 -0.093411 -0.005681 -0.069410 -0.007434 0.076843 22.543440 21.941586 -0.611426 6.621753 15.351532 5.076386 30.337201 2.899252 3 Co -1.627180 7.475455 0.000000 0.919645 97.759511 0.17407416E+04 0.54097699E+05 17.456848 13.776060 0.629109 2.066772 0.997986 45.767809 121.236990 0.482075 0.408834 -1.144065 -0.000307 -0.000318 -0.000383 0.000585 -0.029787 0.067826 -0.122819 -0.055257 -0.014740 -0.123820 -0.037362 0.161182 22.498695 20.508899 1.698602 -2.675057 23.878956 4.976241 23.108230 2.701905 4 H -0.809240 0.087995 4.175655 0.099538 1.353153 0.11170413E+02 0.11766738E+03 1.941606 1.888704 -1.041853 2.373138 0.996489 3.625667 10.076900 0.485545 1.197540 -0.730224 0.026365 -0.006638 -0.024316 0.036475 -0.001705 -0.000568 -0.002036 0.030584 0.017658 -0.018505 0.006029 0.012476 1.974833 1.884924 -0.206147 -0.330415 1.937108 -0.014348 2.102468 -0.000042 5 H -1.259018 1.059199 5.331114 0.092555 1.376508 0.11301071E+02 0.11946404E+03 1.957845 1.893821 -1.182206 2.299263 0.995356 3.725890 10.394661 0.486854 1.190117 -0.730909 0.006406 0.029192 0.018458 0.035126 -0.001868 -0.003711 0.009287 -0.003457 -0.026195 -0.013608 0.001825 0.011783 1.992555 1.587999 0.112074 0.204645 2.247574 0.104825 2.142091 -0.000039 6 H 7.348913 1.193178 2.763256 0.132479 1.136865 0.81792125E+01 0.79085364E+02 1.675900 1.579988 -0.883556 2.471396 0.999042 3.132739 8.133504 0.553470 1.144530 -0.744277 -0.028716 -0.021258 0.002277 0.035801 0.007672 0.007856 -0.009627 0.012852 -0.029661 -0.019921 0.004462 0.015459 1.709151 1.866746 0.385690 -0.050832 1.824176 -0.221452 1.436529 -0.000019 7 H 7.056176 2.973628 1.292391 0.127671 1.103974 0.77863254E+01 0.74429474E+02 1.645537 1.543114 -0.872336 2.478060 0.999269 3.111894 8.055805 0.558726 1.146819 -0.743268 -0.038338 0.006909 -0.018944 0.043318 0.005215 0.008050 -0.005986 0.021616 -0.025978 -0.016525 -0.001539 0.018064 1.690514 2.010282 -0.118070 0.380099 1.489111 -0.198544 1.572149 -0.000106 8 H -1.311253 4.172619 2.017053 0.115984 1.037795 0.73250958E+01 0.69638241E+02 1.633870 1.536546 -0.804769 2.499191 0.999561 3.239054 8.633802 0.533043 1.208674 -0.726423 0.029184 0.029245 -0.004052 0.041514 0.009416 0.006396 -0.003189 0.011124 -0.033381 -0.015212 -0.001881 0.017092 1.693392 1.684960 0.390248 -0.118927 1.917055 -0.283334 1.478160 0.000094 9 H -0.877395 2.313994 3.447915 0.135516 1.077440 0.78358883E+01 0.75149337E+02 1.622498 1.550096 -0.955495 2.432213 0.998874 3.175586 8.279862 0.555404 1.149900 -0.741512 0.037676 -0.000616 0.011781 0.039480 0.007559 0.009637 -0.012281 0.019306 -0.039357 -0.024994 0.005110 0.019884 1.641668 1.774398 -0.123209 0.292181 1.563303 -0.292748 1.587303 -0.000063 10 H 0.223132 -1.530050 5.797298 0.098046 1.342298 0.10874608E+02 0.11414186E+03 1.958345 1.887266 -0.904107 2.435882 0.998088 3.600982 10.092979 0.475106 1.228242 -0.723351 0.026095 -0.005742 -0.024139 0.036009 0.006093 -0.009702 -0.000701 0.015153 -0.022447 -0.012024 -0.005066 0.017089 2.010115 1.957686 -0.216218 -0.321129 1.778803 0.319927 2.293855 -0.000055 11 H -0.573971 -1.916861 7.095843 0.088882 1.086776 0.85927032E+01 0.87417351E+02 1.851143 1.788373 -1.467637 2.160981 0.991404 4.219262 12.743101 0.431341 1.395783 -0.681488 -0.004663 -0.020828 0.020498 0.029592 0.005132 0.004267 0.002631 -0.010379 0.016325 -0.010600 0.001258 0.009342 1.910028 1.623738 0.060194 0.047879 1.974083 -0.371144 2.132264 -0.000018 12 H 0.554160 1.881497 8.539014 0.123598 1.138482 0.82861586E+01 0.80278425E+02 1.665267 1.580389 -0.910940 2.450569 0.998835 3.171532 8.208395 0.559312 1.130332 -0.747549 -0.009432 0.030969 -0.009389 0.033708 -0.003547 0.009330 0.002545 -0.025176 -0.003596 -0.017977 0.004165 0.013812 1.683352 1.467579 -0.179320 0.191913 1.987985 -0.280616 1.594491 -0.000080 13 H 1.678475 2.023356 10.529911 0.129909 1.118259 0.79396405E+01 0.76193081E+02 1.652878 1.553446 -0.895157 2.467244 0.999041 3.119582 8.066346 0.559975 1.139785 -0.745123 0.007447 0.037366 0.016584 0.041554 -0.001201 0.005517 0.001674 -0.030331 -0.011053 -0.015926 -0.001236 0.017162 1.689479 1.430150 0.177142 0.182620 2.014202 0.344009 1.624084 -0.000264 14 H 2.127643 -1.965972 10.463753 0.118282 1.157565 0.86405665E+01 0.85229551E+02 1.732391 1.653577 -0.908687 2.450459 0.998843 3.290254 8.805471 0.523263 1.186692 -0.732996 0.014245 -0.033339 0.015061 0.039258 -0.005887 0.005147 0.001611 -0.026579 -0.014634 -0.014958 -0.002029 0.016987 1.747556 1.674562 -0.189799 0.211123 1.892178 -0.209258 1.675929 -0.000270 15 H 1.100248 -2.072644 8.429776 0.115330 1.055790 0.75515561E+01 0.73126291E+02 1.705916 1.598342 -1.128430 2.337463 0.996672 3.574178 9.961010 0.498580 1.268627 -0.709965 0.002470 -0.030307 -0.009835 0.031958 -0.008822 0.008947 -0.002764 -0.022707 0.015002 -0.019330 0.003926 0.015404 1.771949 1.464740 0.133655 0.193122 2.049584 0.453862 1.801522 -0.000045 16 H 8.389667 -0.372427 6.274252 0.087558 1.337352 0.10951884E+02 0.11434461E+03 1.897398 1.848785 -0.987968 2.394046 0.997796 3.565238 9.738587 0.501261 1.170348 -0.737335 -0.031974 0.000425 -0.015402 0.035493 0.005343 0.003086 -0.000124 0.010670 -0.032762 -0.011422 -0.001914 0.013336 1.919700 2.094189 -0.119229 0.316469 1.587429 -0.157889 2.077480 -0.000051 17 H 9.487696 0.293220 7.169694 0.084339 1.397753 0.11907772E+02 0.12778463E+03 1.994122 1.955971 -1.168530 2.298549 0.995654 3.824405 10.819199 0.473732 1.204829 -0.727238 0.010067 0.030852 0.015114 0.035800 0.001673 0.003764 -0.002837 -0.029298 0.002306 -0.016054 0.001189 0.014865 2.019787 1.695318 0.194440 0.010541 2.146753 0.284656 2.217289 -0.000035 18 H -1.924388 0.123141 9.525231 0.132032 0.988719 0.72604578E+01 0.70211710E+02 1.691518 1.615446 -1.129238 2.353490 0.996251 3.573174 10.230456 0.469903 1.347883 -0.693395 0.031372 0.011189 -0.003879 0.033533 0.006965 -0.002223 0.009106 0.003715 0.015772 -0.013849 0.002837 0.011012 1.721856 2.189727 0.179977 -0.298949 1.362834 -0.011546 1.613007 -0.000093 19 H -2.881843 0.810619 11.523822 0.120170 1.076995 0.80590432E+01 0.78932464E+02 1.718143 1.650536 -0.850689 2.484734 0.999035 3.334818 9.198567 0.493329 1.267645 -0.713588 0.025290 0.028797 0.021812 0.044098 0.013285 -0.001024 0.014464 0.005033 -0.008791 -0.020808 0.001755 0.019053 1.742503 1.607261 0.180434 0.161943 1.672956 0.383293 1.947291 0.000128 20 H 5.813633 -1.234381 10.626841 0.127115 1.037053 0.73092722E+01 0.69439865E+02 1.635139 1.537783 -0.810010 2.507081 0.999677 3.183720 8.479235 0.531403 1.213242 -0.725847 -0.040669 -0.014819 0.008693 0.044149 0.011552 -0.001142 0.003700 0.013519 -0.010897 -0.013082 -0.002157 0.015240 1.687935 2.227652 0.147916 -0.278251 1.319714 0.056542 1.516439 0.000075 21 H 6.771087 -1.921859 8.628250 0.136920 1.015415 0.72168287E+01 0.67975304E+02 1.579647 1.503387 -0.867401 2.480839 0.999540 3.089492 8.049597 0.553701 1.174428 -0.735739 -0.022364 -0.020071 -0.019212 0.035667 0.010406 -0.000057 0.007932 0.013287 0.007835 -0.016303 0.003555 0.012747 1.606431 1.553361 0.197611 0.159490 1.577892 0.375611 1.688041 -0.000079 22 H 5.747649 13.034004 4.507984 0.101654 1.255729 0.10293283E+02 0.10694444E+03 1.892590 1.849159 -1.009709 2.389953 0.997026 3.633777 10.251009 0.473234 1.245735 -0.718251 -0.031525 0.007753 -0.017497 0.036879 -0.000853 0.000968 0.002917 0.031151 0.025975 -0.020228 0.008659 0.011569 1.931528 2.063106 -0.157066 0.278246 1.904874 0.027635 1.826604 -0.000028 23 H 6.532842 12.084582 5.486509 0.093143 0.989710 0.75533944E+01 0.73981972E+02 1.714034 1.660241 -1.115469 2.340019 0.993758 3.815268 11.096789 0.456973 1.368458 -0.688799 0.000926 -0.024546 0.021701 0.032777 -0.006135 -0.002687 -0.003944 -0.002945 -0.004133 -0.008560 0.001271 0.007289 1.761647 1.389535 0.050797 -0.030691 2.053269 -0.258014 1.842136 -0.000024 24 H -2.836020 12.007310 2.135523 0.135324 1.071597 0.79675248E+01 0.76840651E+02 1.640130 1.585008 -0.806942 2.509580 0.999673 3.102456 8.149887 0.537115 1.182418 -0.735307 0.030740 0.020795 -0.004459 0.037380 0.009495 -0.008770 0.008207 0.010872 -0.015271 -0.018523 0.004154 0.014369 1.642455 1.773063 0.316199 -0.103834 1.699343 0.054163 1.454959 -0.000063 25 H 9.105392 10.305620 0.593885 0.118703 1.006637 0.69336863E+01 0.66355073E+02 1.712522 1.575694 -1.202390 2.307809 0.995504 3.670966 10.492287 0.476634 1.342798 -0.693309 0.026821 0.003400 -0.030290 0.040600 0.011374 -0.001949 0.006087 0.007367 0.002753 -0.014784 0.002863 0.011920 1.824585 1.979033 -0.138256 -0.620459 1.501512 0.164638 1.993209 -0.000333 26 H 5.528181 9.202710 2.067826 0.125120 1.003285 0.71410046E+01 0.68551645E+02 1.689594 1.588213 -1.077781 2.381811 0.996698 3.492770 9.860312 0.481680 1.324614 -0.698646 -0.038841 -0.022363 -0.006641 0.045308 0.010275 -0.001247 0.002520 0.007448 -0.017008 -0.009917 -0.003857 0.013773 1.747569 2.158970 0.412233 -0.022735 1.613455 0.142616 1.470283 -0.000170 27 H 5.681894 10.881604 3.692546 0.124507 1.044180 0.76111141E+01 0.74498706E+02 1.745571 1.644782 -1.345377 2.240043 0.993891 3.755105 10.827489 0.469468 1.332907 -0.695120 -0.027084 0.000915 0.017033 0.032008 0.003277 -0.005648 0.008437 0.005923 -0.009497 -0.013085 0.005241 0.007844 1.809171 1.941028 0.009331 -0.478910 1.544304 0.231003 1.942182 0.000024 28 H -4.003728 0.478858 13.640882 0.396955 0.455929 0.28603570E+01 0.22708503E+02 1.148956 1.123217 -1.680115 2.212172 0.996434 2.777082 8.092564 0.466444 1.654010 -0.635771 0.016754 -0.004279 0.004624 0.017899 0.004565 0.005035 -0.001241 0.000299 -0.014342 -0.008385 0.000705 0.007680 1.174736 1.282725 -0.163591 0.122349 1.080787 -0.000439 1.160695 -0.000143 29 H 6.251021 8.703274 11.209955 0.099446 1.353329 0.11172281E+02 0.11769270E+03 1.941862 1.888936 -1.041885 2.373122 0.996489 3.625840 10.077824 0.485483 1.197634 -0.730205 -0.026370 0.006639 0.024317 0.036480 -0.001707 -0.000568 -0.002036 0.030579 0.017666 -0.018504 0.006031 0.012472 1.975098 1.885178 -0.206200 -0.330501 1.937347 -0.014333 2.102768 -0.000038 30 H 6.700799 7.732070 10.054496 0.092458 1.376586 0.11302000E+02 0.11947809E+03 1.958079 1.894032 -1.182132 2.299303 0.995357 3.726046 10.395784 0.486769 1.190284 -0.730872 -0.006412 -0.029197 -0.018460 0.035133 -0.001865 -0.003706 0.009285 -0.003454 -0.026192 -0.013605 0.001827 0.011778 1.992797 1.588158 0.112099 0.204690 2.247863 0.104875 2.142369 -0.000033 31 H -1.907132 7.598091 12.622354 0.132465 1.136514 0.81760550E+01 0.79046771E+02 1.675522 1.579659 -0.883386 2.471503 0.999044 3.132301 8.131807 0.553544 1.144495 -0.744287 0.028719 0.021265 -0.002280 0.035807 0.007680 0.007858 -0.009625 0.012845 -0.029686 -0.019926 0.004460 0.015466 1.708756 1.866277 0.385535 -0.050810 1.823744 -0.221376 1.436246 0.000002 32 H -1.614395 5.817641 14.093219 0.127602 1.104095 0.77873832E+01 0.74441929E+02 1.645630 1.543199 -0.872688 2.477862 0.999267 3.112171 8.056584 0.558723 1.146789 -0.743274 0.038342 -0.006889 0.018940 0.043316 0.005236 0.008040 -0.005985 0.021644 -0.025922 -0.016525 -0.001545 0.018070 1.690612 2.010396 -0.118073 0.380124 1.489201 -0.198564 1.572239 0.000166 33 H 6.753034 4.618650 13.368557 0.115969 1.037698 0.73241600E+01 0.69626381E+02 1.633712 1.536407 -0.804555 2.499325 0.999563 3.238730 8.632455 0.533094 1.208610 -0.726441 -0.029193 -0.029268 0.004048 0.041536 0.009411 0.006400 -0.003183 0.011080 -0.033459 -0.015223 -0.001867 0.017090 1.693217 1.684800 0.390196 -0.118910 1.916843 -0.283276 1.478009 0.000073 34 H 6.319176 6.477275 11.937695 0.135504 1.077124 0.78328409E+01 0.75111548E+02 1.622068 1.549707 -0.955366 2.432304 0.998875 3.175074 8.277602 0.555530 1.149770 -0.741546 -0.037677 0.000617 -0.011785 0.039482 0.007560 0.009636 -0.012275 0.019308 -0.039355 -0.024988 0.005103 0.019885 1.641223 1.773912 -0.123161 0.292063 1.562879 -0.292617 1.586878 0.000024 35 H 5.218649 10.321319 9.588312 0.097974 1.342341 0.10875118E+02 0.11414983E+03 1.958526 1.887427 -0.904138 2.435888 0.998088 3.600965 10.093418 0.475037 1.228393 -0.723321 -0.026100 0.005749 0.024146 0.036018 0.006089 -0.009703 -0.000698 0.015149 -0.022445 -0.012025 -0.005061 0.017086 2.010308 1.957869 -0.216254 -0.321188 1.778958 0.319990 2.294098 -0.000048 36 H 6.015752 10.708130 8.289767 0.088836 1.086811 0.85930127E+01 0.87421101E+02 1.851175 1.788400 -1.467611 2.160985 0.991405 4.219307 12.743192 0.431340 1.395774 -0.681491 0.004662 0.020837 -0.020490 0.029593 0.005133 0.004269 0.002630 -0.010378 0.016320 -0.010601 0.001259 0.009342 1.910060 1.623757 0.060205 0.047869 1.974122 -0.371164 2.132302 -0.000021 37 H 4.887621 6.909772 6.846596 0.123390 1.138936 0.82906057E+01 0.80335810E+02 1.666122 1.581157 -0.911059 2.450551 0.998834 3.171978 8.211457 0.558970 1.130824 -0.747435 0.009435 -0.030979 0.009400 0.033721 -0.003547 0.009333 0.002541 -0.025172 -0.003581 -0.017978 0.004172 0.013807 1.684228 1.468280 -0.179462 0.192084 1.989092 -0.280840 1.595314 -0.000043 38 H 3.763306 6.767913 4.855699 0.129645 1.119059 0.79470055E+01 0.76286077E+02 1.654213 1.554611 -0.895246 2.467200 0.999041 3.120507 8.071521 0.559491 1.140438 -0.744971 -0.007435 -0.037386 -0.016568 0.041563 -0.001205 0.005508 0.001681 -0.030326 -0.011033 -0.015920 -0.001237 0.017157 1.690883 1.431210 0.177385 0.182882 2.016021 0.344474 1.625419 0.000269 39 H 3.314138 10.757241 4.921857 0.118155 1.157670 0.86416192E+01 0.85244321E+02 1.732714 1.653857 -0.908486 2.450581 0.998844 3.290327 8.806497 0.523123 1.186948 -0.732941 -0.014247 0.033350 -0.015060 0.039268 -0.005881 0.005144 0.001606 -0.026574 -0.014600 -0.014953 -0.002023 0.016976 1.747888 1.674859 -0.189875 0.211196 1.892579 -0.209343 1.676227 0.000186 40 H 4.341533 10.863913 6.955834 0.115301 1.055619 0.75500889E+01 0.73109196E+02 1.705827 1.598266 -1.128338 2.337543 0.996674 3.573865 9.960237 0.498550 1.268753 -0.709941 -0.002474 0.030310 0.009848 0.031965 -0.008818 0.008941 -0.002760 -0.022703 0.015000 -0.019324 0.003928 0.015395 1.771851 1.464668 0.133644 0.193102 2.049471 0.453822 1.801413 -0.000011 41 H -2.947886 9.163696 9.111358 0.087421 1.337854 0.10957443E+02 0.11442157E+03 1.898268 1.849582 -0.988013 2.394034 0.997796 3.565798 9.742148 0.501001 1.170763 -0.737241 0.031978 -0.000430 0.015410 0.035500 0.005353 0.003089 -0.000126 0.010662 -0.032737 -0.011416 -0.001920 0.013336 1.920600 2.095228 -0.119319 0.316722 1.588055 -0.158012 2.078518 -0.000090 42 H -4.045915 8.498049 8.215916 0.084231 1.398051 0.11911275E+02 0.12783523E+03 1.994700 1.956503 -1.168434 2.298593 0.995655 3.824839 10.821973 0.473565 1.205131 -0.727172 -0.010064 -0.030862 -0.015109 0.035805 0.001681 0.003760 -0.002835 -0.029291 0.002324 -0.016052 0.001194 0.014858 2.020386 1.695772 0.194563 0.010567 2.147403 0.284818 2.217984 -0.000058 43 H 7.366169 8.668128 5.860379 0.131996 0.988657 0.72598815E+01 0.70205134E+02 1.691506 1.615430 -1.129141 2.353540 0.996253 3.573068 10.230265 0.469882 1.347963 -0.693381 -0.031367 -0.011197 0.003883 0.033532 0.006966 -0.002226 0.009104 0.003712 0.015769 -0.013849 0.002840 0.011009 1.721848 2.189733 0.179990 -0.298941 1.362823 -0.011549 1.612988 0.000077 44 H 8.323624 7.980650 3.861788 0.120118 1.076506 0.80542501E+01 0.78872671E+02 1.717567 1.650008 -0.849984 2.485089 0.999040 3.333859 9.194748 0.493431 1.267588 -0.713606 -0.025288 -0.028821 -0.021807 0.044110 0.013273 -0.001036 0.014492 0.004994 -0.008840 -0.020824 0.001764 0.019060 1.741906 1.606747 0.180350 0.161876 1.672406 0.383088 1.946566 -0.000004 45 H -0.371852 10.025650 4.758769 0.127011 1.037008 0.73089515E+01 0.69437397E+02 1.635268 1.537894 -0.809787 2.507195 0.999678 3.183681 8.479701 0.531298 1.213471 -0.725799 0.040673 0.014819 -0.008683 0.044151 0.011544 -0.001141 0.003697 0.013523 -0.010874 -0.013077 -0.002153 0.015230 1.688077 2.227865 0.147926 -0.278306 1.319799 0.056551 1.516566 -0.000139 46 H -1.329306 10.713128 6.757360 0.136847 1.015426 0.72170499E+01 0.67979164E+02 1.579815 1.503541 -0.867286 2.480908 0.999541 3.089513 8.050242 0.553590 1.174632 -0.735693 0.022369 0.020066 0.019220 0.035671 0.010406 -0.000054 0.007935 0.013289 0.007849 -0.016305 0.003556 0.012749 1.606605 1.553523 0.197642 0.159511 1.578060 0.375676 1.688234 0.000031 47 H -0.305868 -4.242735 10.877626 0.101642 1.255634 0.10292242E+02 0.10693040E+03 1.892465 1.849043 -1.009652 2.389987 0.997027 3.633576 10.250124 0.473260 1.245705 -0.718258 0.031529 -0.007751 0.017500 0.036883 -0.000853 0.000972 0.002917 0.031154 0.025971 -0.020229 0.008656 0.011573 1.931396 2.062960 -0.157050 0.278216 1.904744 0.027637 1.826485 -0.000010 48 H -1.091061 -3.293313 9.899101 0.093118 0.989669 0.75529882E+01 0.73976921E+02 1.713988 1.660200 -1.115383 2.340063 0.993759 3.815157 11.096348 0.456978 1.368464 -0.688799 -0.000927 0.024553 -0.021699 0.032780 -0.006136 -0.002687 -0.003944 -0.002953 -0.004141 -0.008560 0.001267 0.007292 1.761597 1.389500 0.050797 -0.030693 2.053212 -0.258001 1.842079 -0.000004 49 H 8.277801 -3.216041 13.250087 0.135390 1.071325 0.79649327E+01 0.76808620E+02 1.639760 1.584674 -0.806803 2.509663 0.999674 3.102114 8.148344 0.537216 1.182303 -0.735332 -0.030746 -0.020787 0.004455 0.037380 0.009502 -0.008768 0.008205 0.010882 -0.015289 -0.018526 0.004147 0.014379 1.642082 1.772618 0.316064 -0.103792 1.698955 0.054150 1.454672 -0.000012 50 H -3.663611 -1.514351 14.791725 0.118678 1.006822 0.69352003E+01 0.66372762E+02 1.712667 1.575814 -1.202827 2.307573 0.995500 3.671338 10.493385 0.476643 1.342710 -0.693325 -0.026822 -0.003401 0.030292 0.040602 0.011383 -0.001965 0.006087 0.007394 0.002820 -0.014808 0.002891 0.011917 1.824752 1.979207 -0.138270 -0.620540 1.501645 0.164658 1.993405 -0.000030 51 H -0.086400 -0.411441 13.317784 0.125109 1.003397 0.71421339E+01 0.68566425E+02 1.689835 1.588428 -1.078241 2.381600 0.996692 3.493224 9.862454 0.481598 1.324763 -0.698614 0.038860 0.022347 0.006641 0.045317 0.010282 -0.001232 0.002517 0.007528 -0.016891 -0.009923 -0.003851 0.013775 1.747824 2.159316 0.412311 -0.022748 1.613676 0.142652 1.470481 0.000283 52 H -0.240113 -2.090335 11.693064 0.124499 1.044133 0.76106833E+01 0.74493600E+02 1.745545 1.644758 -1.345268 2.240104 0.993892 3.754993 10.827180 0.469461 1.332943 -0.695114 0.027086 -0.000910 -0.017034 0.032010 0.003278 -0.005648 0.008433 0.005916 -0.009491 -0.013081 0.005241 0.007840 1.809146 1.940994 0.009318 -0.478907 1.544282 0.231007 1.942160 -0.000040 53 H 9.445509 8.312411 1.744728 0.397147 0.455460 0.28566564E+01 0.22672527E+02 1.148367 1.122661 -1.680453 2.212299 0.996424 2.775452 8.087502 0.466438 1.654514 -0.635702 -0.016753 0.004271 -0.004677 0.017910 0.004590 0.005064 -0.001271 0.000215 -0.014187 -0.008413 0.000739 0.007674 1.174118 1.282025 -0.163470 0.122243 1.080260 -0.000456 1.160068 -0.000922 54 C 10.283358 -0.912050 5.721293 0.076673 32.307405 0.39664626E+03 0.91718182E+04 9.676635 7.226939 -0.730055 1.803339 0.996618 26.672741 77.641733 0.536435 0.493784 -1.013358 -0.003093 -0.002472 -0.005064 0.006428 0.001330 -0.002445 -0.005256 0.004178 -0.039603 -0.014816 0.004998 0.009818 12.933108 9.093443 -0.722716 0.364682 12.512910 0.295846 17.192970 -0.000023 55 C -1.517588 0.282561 4.810003 -0.073859 27.828012 0.36876779E+03 0.84035120E+04 8.271661 6.462634 -0.500389 1.841592 0.996784 28.668744 83.827618 0.632850 0.424715 -1.048466 -0.082321 -0.011272 -0.023925 0.086465 -0.015844 0.024756 -0.020194 0.053031 -0.026196 -0.036777 -0.013511 0.050288 10.678984 6.914126 -1.764828 1.892313 12.474904 -5.441511 12.647922 -0.000044 56 C 9.242354 1.573746 3.257903 0.277478 34.808447 0.34900400E+03 0.77563421E+04 9.480035 6.351212 -0.031291 2.007947 0.999583 24.936161 69.400023 0.635866 0.433425 -1.054996 -0.001892 -0.043859 0.027931 0.052032 -0.011797 0.013915 -0.034847 -0.035259 0.001888 -0.028853 -0.020699 0.049552 13.334112 9.368724 -2.240064 3.556340 16.749250 -9.919782 13.884362 0.000125 57 C 8.054694 1.778673 2.607861 -0.231262 38.160560 0.45232013E+03 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-0.039642 0.422378 -0.123865 -0.055250 0.179115 10.665776 7.033472 -0.005760 -5.451667 6.859894 -0.528882 18.103961 -0.000682 139 O -0.058386 8.927308 2.697097 -0.448193 34.474930 0.45569571E+03 0.10512447E+05 8.442159 6.602373 0.375059 2.201640 0.997556 25.791170 66.439434 0.740152 0.358721 -1.139066 0.003196 0.025746 0.020762 0.033228 -0.012120 0.019089 -0.050992 -0.081581 -0.191880 -0.083680 -0.009069 0.092749 10.244654 16.736667 0.284596 -4.090962 5.162933 0.811061 8.834360 0.022306 140 O -1.928951 7.841050 1.995206 -0.530019 31.678657 0.46316060E+03 0.10860817E+05 8.177790 6.758865 -0.276748 1.977992 0.996517 26.855475 72.606362 0.706200 0.369868 -1.116577 0.059644 -0.050791 0.068224 0.103883 0.000974 0.058826 0.000820 0.034594 -0.116344 -0.070936 0.002071 0.068865 9.669438 7.852011 0.264635 1.592141 8.095063 4.149899 13.061240 0.018470 141 O -2.147259 -3.851134 11.469818 -0.195889 31.730561 0.34488680E+03 0.74082459E+04 8.144960 5.711170 0.379443 2.252442 0.999064 22.437790 55.465280 0.804012 0.354654 -1.144267 0.160893 0.078709 -0.037272 0.182951 -0.032755 -0.090892 0.104537 -0.018694 0.198008 -0.109268 -0.066453 0.175721 11.139682 5.868657 -2.066139 -2.770181 13.198333 8.511978 14.352055 0.000293 142 O 0.439738 6.876362 0.408950 -0.619142 43.235312 0.62875609E+03 0.15752700E+05 9.860164 7.769834 0.114162 2.055986 0.997970 29.389625 79.430069 0.678986 0.360058 -1.135672 0.046040 -0.060945 0.003743 0.076472 -0.026738 -0.029783 -0.038434 0.012291 0.047499 -0.064704 0.019508 0.045195 12.287210 14.655326 -2.580579 -3.473431 10.571941 4.879962 11.634363 0.065204 143 O -0.804641 1.093854 15.226369 -0.475474 28.666391 0.41714611E+03 0.93809206E+04 7.318609 6.220648 0.821952 2.330904 0.999461 25.940267 65.249280 0.782951 0.347868 -1.151753 0.023207 -0.013424 -0.005849 0.027441 0.035286 0.038297 -0.056514 0.004426 -0.041564 -0.089341 0.036419 0.052922 8.298279 10.565392 2.306380 0.779685 7.626678 2.410057 6.702767 0.040938 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 2.847337 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= 221963 The rms potential error without charges in kcal/mol is= 6.46667 The rms potential error with partial charges in kcal/mol is= 1.27596 The RRMSE value at monopole order= 0.19731 The rms potential error with partial charges and cloud penetration in kcal/mol is= 1.27691 The RRMSE value at monopole order with cloud penetration is= 0.19746 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.52382 The RRMSE value at dipole order= 0.08100 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.52366 The RRMSE value at dipole order with cloud penetration= 0.08098 ****************************************************** 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.