296 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 15.586400 0.000000 0.000000 }, { 0.000000 25.475000 0.000000 }, { 0.000000 -2.496041 16.846189 }] Sm 4.600170 3.975631 16.213446 2.123014 Sm 2.742115 5.863595 3.115366 2.102072 Sm 12.393370 17.755307 9.055837 2.123014 Sm 10.535315 18.363385 5.307729 2.102072 Sm 10.986230 19.003328 0.632743 2.123014 Sm 12.844285 17.115364 13.730823 2.102072 Sm 3.193030 5.223652 7.790352 2.123014 Sm 5.051085 4.615574 11.538460 2.102072 H 15.519378 9.522526 1.908673 0.110229 H 14.648099 11.572234 1.571749 0.119033 H 2.537466 7.544555 15.722548 0.112959 H 5.431860 2.624683 4.000970 0.119677 H 6.607075 0.642164 4.400225 0.111015 H 7.472120 3.135571 0.535709 0.109533 H 7.816580 24.713720 4.725356 0.111843 H 8.686301 22.557560 4.989841 0.107186 H 10.011145 22.623053 1.160702 0.106561 H 2.065198 0.002321 14.770739 0.116614 H 0.841666 -1.977277 14.875185 0.114698 H 1.168980 3.042522 1.765481 0.077010 H 5.486413 9.599799 4.688294 0.119397 H 6.873602 11.482005 4.725356 0.115104 H 6.353017 9.131308 0.766502 0.084478 H 7.617074 13.247562 4.604063 0.114093 H 8.623955 15.277310 4.487825 0.099963 H 9.925420 14.505938 0.822094 0.102640 H 7.726178 14.704453 6.514421 0.110229 H 6.854899 12.654745 6.851345 0.119033 H 10.330666 14.186384 9.546735 0.112959 H 13.225060 21.602297 4.422125 0.119677 H 14.400275 23.584815 4.022870 0.111015 H 15.265320 21.091409 7.887386 0.109533 H 0.023380 -0.486741 3.697738 0.111843 H 0.893101 1.669419 3.433253 0.107186 H 2.217945 1.603927 7.262392 0.106561 H 9.858398 21.728617 10.498545 0.116614 H 8.634866 23.708215 10.394099 0.114698 H 8.962180 21.184457 6.657614 0.077010 H 13.279613 14.627180 3.734800 0.119397 H 14.666802 12.744974 3.697738 0.115104 H 14.146217 15.095672 7.656593 0.084478 H 15.410274 10.979418 3.819031 0.114093 H 0.830755 8.949670 3.935270 0.099963 H 2.132220 9.721041 7.601000 0.102640 H 0.067022 13.456433 14.937516 0.110229 H 0.938301 11.406725 15.274440 0.119033 H 13.048934 15.434404 1.123641 0.112959 H 10.154540 20.354276 12.845219 0.119677 H 8.979325 22.336795 12.445964 0.111015 H 8.114280 19.843388 16.310480 0.109533 H 7.769820 -1.734761 12.120833 0.111843 H 6.900099 0.421399 11.856348 0.107186 H 5.575255 0.355906 15.685487 0.106561 H 13.521202 22.976638 2.075450 0.116614 H 14.744734 24.956236 1.971004 0.114698 H 14.417420 19.936437 15.080708 0.077010 H 10.099987 13.379160 12.157895 0.119397 H 8.712798 11.496954 12.120833 0.115104 H 9.233383 13.847651 16.079687 0.084478 H 7.969326 9.731397 12.242126 0.114093 H 6.962445 7.701649 12.358364 0.099963 H 5.660980 8.473021 16.024095 0.102640 H 7.860222 8.274506 10.331768 0.110229 H 8.731501 10.324214 9.994844 0.119033 H 5.255734 8.792575 7.299454 0.112959 H 2.361340 1.376662 12.424064 0.119677 H 1.186125 -0.605856 12.823319 0.111015 H 0.321080 1.887550 8.958803 0.109533 H -0.023380 23.465700 13.148451 0.111843 H 14.693299 21.309540 13.412936 0.107186 H 13.368455 21.375032 9.583797 0.106561 H 5.728002 1.250342 6.347644 0.116614 H 6.951534 -0.729256 6.452090 0.114698 H 6.624220 1.794502 10.188575 0.077010 H 2.306787 8.351779 13.111389 0.119397 H 0.919598 10.233985 13.148451 0.115104 H 1.440183 7.883287 9.189596 0.084478 H 0.176126 11.999541 13.027158 0.114093 H 14.755645 14.029289 12.910919 0.099963 H 13.454180 13.257918 9.245189 0.102640 C 1.943624 8.182984 0.719332 0.683304 C 1.346665 9.554815 0.470009 -0.075058 C 0.300818 10.065082 1.221349 -0.049044 C 15.371308 11.275327 1.030987 -0.155540 C 0.277438 12.073109 0.082546 0.180494 C 1.839195 7.864691 16.278472 0.060929 C 5.500441 4.274779 1.942366 0.675988 C 6.340548 3.067889 2.230435 -0.076072 C 6.084931 2.327019 3.379346 -0.058679 C 6.783201 1.147997 3.616877 -0.170999 C 7.737089 0.709846 2.705498 0.181631 C 7.295994 2.629488 1.320741 0.064913 C 9.863074 20.970314 3.271530 0.697888 C 8.397952 24.947517 2.786360 0.188617 C 8.262351 24.288623 4.000970 -0.177129 C 8.778260 23.009242 4.159324 -0.061796 C 9.431331 22.386708 3.099699 -0.078473 C 9.565374 23.045853 1.883404 0.054460 C 2.598253 1.728705 16.753535 0.664656 C 1.795553 0.461995 16.723212 -0.069418 C 1.667745 -0.279229 15.587779 -0.035891 C 0.935184 -1.451373 15.658533 -0.167540 C 0.389660 -1.860422 16.768697 0.197495 C 1.137807 2.506678 0.980448 0.075500 C 4.870750 7.994793 2.660013 0.659474 C 5.774761 9.167847 2.720660 -0.083086 C 5.938418 9.882701 3.896524 -0.038461 C 6.736442 11.003153 3.916739 -0.169391 C 7.328725 11.413098 2.766144 0.192043 C 6.452770 9.608912 1.583542 0.054722 C 8.117397 12.671012 2.752667 0.182034 C 8.072197 13.505238 3.810608 -0.174269 C 8.666038 14.695713 3.736485 -0.037772 C 9.334695 15.109608 2.628005 -0.071335 C 9.429772 14.244613 1.588596 0.061098 C 9.902040 16.489295 2.531982 0.678107 C 9.736824 16.043995 7.703762 0.683304 C 9.139865 14.672164 7.953086 -0.075058 C 8.094018 14.161897 7.201746 -0.049045 C 7.578108 12.951652 7.392108 -0.155540 C 8.070638 12.153870 8.340548 0.180494 C 9.632395 13.866248 8.990811 0.060929 C 13.293641 19.952201 6.480729 0.675988 C 14.133748 21.159090 6.192659 -0.076072 C 13.878131 21.899960 5.043749 -0.058679 C 14.576401 23.078982 4.806218 -0.170999 C 15.530289 23.517134 5.717597 0.181631 C 15.089194 21.597492 7.102353 0.064913 C 2.069874 3.256666 5.151565 0.697888 C 0.604752 -0.720538 5.636735 0.188617 C 0.469151 -0.061643 4.422125 -0.177129 C 0.985060 1.217737 4.263770 -0.061796 C 1.638131 1.840271 5.323396 -0.078473 C 1.772174 1.181127 6.539691 0.054460 C 10.391453 20.002234 8.515749 0.664656 C 9.588753 21.268943 8.546072 -0.069418 C 9.460945 22.010168 9.681505 -0.035891 C 8.728384 23.182311 9.610751 -0.167540 C 8.182860 23.591360 8.500587 0.197495 C 8.931007 21.720302 7.442646 0.075500 C 12.663950 16.232187 5.763081 0.659474 C 13.567961 15.059133 5.702435 -0.083086 C 13.731618 14.344279 4.526571 -0.038461 C 14.529642 13.223827 4.506356 -0.169391 C 15.121925 12.813882 5.656950 0.192043 C 14.245970 14.618067 6.839553 0.054722 C 0.324197 11.555968 5.670427 0.182034 C 0.278997 10.721741 4.612487 -0.174269 C 0.872838 9.531266 4.686610 -0.037772 C 1.541495 9.117372 5.795089 -0.071335 C 1.636572 9.982366 6.834499 0.061098 C 2.108840 7.737684 5.891112 0.678107 C 13.642776 14.795975 16.126857 0.683304 C 14.239735 13.424144 16.376180 -0.075058 C 15.285582 12.913877 15.624840 -0.049044 C 0.215092 11.703632 15.815202 -0.155540 C 15.308962 10.905850 16.763643 0.180494 C 13.747205 15.114268 0.567717 0.060929 C 10.085959 18.704180 14.903823 0.675988 C 9.245852 19.911070 14.615754 -0.076072 C 9.501469 20.651940 13.466843 -0.058679 C 8.803199 21.830962 13.229312 -0.170999 C 7.849311 22.269113 14.140691 0.181631 C 8.290406 20.349471 15.525448 0.064913 C 5.723326 2.008645 13.574659 0.697888 C 7.188448 -1.968558 14.059829 0.188617 C 7.324049 -1.309664 12.845219 -0.177129 C 6.808140 -0.030283 12.686865 -0.061796 C 6.155069 0.592251 13.746490 -0.078473 C 6.021026 -0.066894 14.962785 0.054460 C 12.988147 21.250254 0.092654 0.664656 C 13.790847 22.516964 0.122977 -0.069418 C 13.918655 23.258188 1.258410 -0.035891 C 14.651216 24.430332 1.187656 -0.167540 C 15.196740 24.839381 0.077492 0.197495 C 14.448593 20.472281 15.865741 0.075500 C 10.715650 14.984166 14.186176 0.659474 C 9.811639 13.811112 14.125529 -0.083086 C 9.647982 13.096258 12.949665 -0.038462 C 8.849958 11.975806 12.929450 -0.169391 C 8.257675 11.565861 14.080045 0.192043 C 9.133630 13.370047 15.262647 0.054722 C 7.469003 10.307947 14.093522 0.182034 C 7.514203 9.473721 13.035581 -0.174269 C 6.920362 8.283246 13.109704 -0.037772 C 6.251705 7.869351 14.218184 -0.071335 C 6.156628 8.734346 15.257593 0.061098 C 5.684360 6.489664 14.314207 0.678107 C 5.849576 6.934964 9.142427 0.683304 C 6.446535 8.306795 8.893103 -0.075058 C 7.492382 8.817062 9.644443 -0.049045 C 8.008292 10.027307 9.454081 -0.155540 C 7.515762 10.825089 8.505641 0.180494 C 5.954005 9.112711 7.855378 0.060929 C 2.292759 3.026758 10.365460 0.675988 C 1.452652 1.819869 10.653530 -0.076072 C 1.708269 1.078999 11.802440 -0.058679 C 1.009999 -0.100023 12.039971 -0.170999 C 0.056111 -0.538175 11.128592 0.181631 C 0.497206 1.381467 9.743836 0.064913 C 13.516526 19.722293 11.694624 0.697888 C 14.981648 23.699497 11.209454 0.188617 C 15.117249 23.040602 12.424064 -0.177129 C 14.601340 21.761222 12.582419 -0.061796 C 13.948269 21.138688 11.522793 -0.078473 C 13.814226 21.797832 10.306498 0.054460 C 5.194947 2.976725 8.330440 0.664656 C 5.997647 1.710016 8.300117 -0.069418 C 6.125455 0.968791 7.164684 -0.035891 C 6.858016 -0.203352 7.235438 -0.167540 C 7.403540 -0.612401 8.345602 0.197495 C 6.655393 1.258657 9.403543 0.075500 C 2.922450 6.746772 11.083108 0.659474 C 2.018439 7.919826 11.143754 -0.083086 C 1.854782 8.634680 12.319618 -0.038461 C 1.056758 9.755132 12.339833 -0.169391 C 0.464475 10.165077 11.189239 0.192043 C 1.340430 8.360892 10.006636 0.054722 C 15.262203 11.422991 11.175762 0.182034 C 15.307403 12.257218 12.233702 -0.174269 C 14.713562 13.447693 12.159579 -0.037772 C 14.044905 13.861587 11.051100 -0.071335 C 13.949828 12.996593 10.011690 0.061098 C 13.477560 15.241275 10.955077 0.678107 N 1.309258 9.138021 16.057787 -0.311982 N 7.994265 1.453014 1.558272 -0.281781 N 9.049464 24.327531 1.726734 -0.275559 N 0.467592 1.371146 1.027618 -0.285639 N 7.239883 10.711084 1.623973 -0.266734 N 8.821902 12.979306 1.600388 -0.271733 N 9.102458 12.592917 9.211496 -0.311982 N 0.201065 22.773966 6.864822 -0.281781 N 1.256264 -0.100551 6.696360 -0.275559 N 8.260792 22.855833 7.395477 -0.285639 N 15.033083 13.515895 6.799122 -0.266734 N 1.028702 11.247673 6.822707 -0.271733 N 14.277142 13.840938 0.788402 -0.311982 N 7.592135 21.525945 15.287917 -0.281781 N 6.536936 -1.348572 15.119455 -0.275559 N 15.118808 21.607813 15.818571 -0.285639 N 8.346517 12.267875 15.222216 -0.266734 N 6.764498 9.999653 15.245801 -0.271733 N 6.483942 10.386042 7.634693 -0.311982 N 15.385335 0.204993 9.981367 -0.281781 N 14.330136 23.079510 10.149829 -0.275559 N 7.325608 0.123126 9.450712 -0.285639 N 0.553317 9.463064 10.047067 -0.266734 N 14.557698 11.731286 10.023482 -0.271733 O 2.581108 5.189545 16.606973 -0.681291 O 1.772174 7.706753 1.853081 -0.671445 O 5.556552 4.699406 0.761448 -0.683735 O 4.816198 4.746900 2.882383 -0.671255 O 9.859957 20.278351 2.250651 -0.728667 O 10.148305 20.573055 4.405278 -0.681188 O 3.154687 2.096399 15.698964 -0.625800 O 2.679302 4.881447 0.977079 -0.751978 O 4.677479 7.420309 1.568380 -0.747476 O 4.280025 7.654372 3.719639 -0.632290 O 10.555110 16.786761 1.504365 -0.675642 O 9.599664 17.283399 3.465261 -0.736323 O 10.374308 16.541393 8.662310 -0.681291 O 9.565374 16.520227 6.570014 -0.671445 O 13.349752 19.527573 7.661647 -0.683735 O 12.609398 19.480080 5.540712 -0.671255 O 2.066757 3.948628 6.172444 -0.728667 O 2.355105 3.653924 4.017816 -0.681188 O 10.947887 19.634539 9.570320 -0.625800 O 10.472502 19.345532 7.446016 -0.751978 O 12.470679 16.806671 6.854714 -0.747476 O 12.073225 16.572608 4.703456 -0.632290 O 2.761910 7.440218 6.918730 -0.675642 O 1.806464 6.943580 4.957833 -0.736323 O 13.005292 17.789414 0.239216 -0.681291 O 13.814226 15.272206 14.993108 -0.671445 O 10.029848 18.279553 16.084741 -0.683735 O 10.770202 18.232059 13.963806 -0.671255 O 5.726443 2.700608 14.595538 -0.728667 O 5.438095 2.405904 12.440911 -0.681188 O 12.431713 20.882560 1.147225 -0.625800 O 12.907098 18.097512 15.869110 -0.751978 O 10.908921 15.558650 15.277809 -0.747476 O 11.306375 15.324587 13.126550 -0.632290 O 5.031290 6.192198 15.341824 -0.675642 O 5.986736 5.695560 13.380928 -0.736323 O 5.212092 6.437566 8.183879 -0.681291 O 6.021026 6.458732 10.276175 -0.671445 O 2.236648 3.451386 9.184542 -0.683735 O 2.977002 3.498879 11.305477 -0.671255 O 13.519643 19.030331 10.673745 -0.728667 O 13.231295 19.325035 12.828373 -0.681188 O 4.638513 3.344420 7.275869 -0.625800 O 5.113898 3.633427 9.400173 -0.751978 O 3.115721 6.172288 9.991475 -0.747476 O 3.513175 6.406351 12.142733 -0.632290 O 12.824490 15.538741 9.927459 -0.675642 O 13.779936 16.035379 11.888356 -0.736323 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 Sm 4.600170 3.975631 16.213446 2.123014 143.052159 0.29033406E+04 0.97466294E+05 17.863900 14.259986 2.427928 2.463790 0.999597 78.669171 183.518038 0.694669 0.262646 -1.344384 0.007047 -0.001050 0.010396 0.012603 -0.030366 0.073738 0.029760 0.186808 -0.114783 -0.111042 -0.032907 0.143949 23.086865 14.670244 -0.461556 -2.434612 31.502950 1.013778 23.087401 0.000000 2 Sm 2.742115 5.863595 3.115366 2.102072 144.552681 0.29806885E+04 0.10080578E+06 18.021942 14.485118 2.435642 2.463077 0.999603 79.254053 186.067392 0.686086 0.263973 -1.341587 -0.004652 -0.003227 -0.003493 0.006652 -0.019086 0.040842 0.027303 0.162046 -0.105410 -0.087981 -0.022815 0.110796 23.134949 14.902448 -0.469607 -2.437167 31.292631 1.275183 23.209769 0.000000 3 Sm 12.393370 17.755307 9.055837 2.123014 143.052170 0.29033405E+04 0.97466290E+05 17.863901 14.259986 2.427928 2.463790 0.999597 78.669170 183.518037 0.694669 0.262646 -1.344384 0.007047 0.001050 -0.010396 0.012603 0.030366 -0.073738 0.029760 0.186808 -0.114783 -0.111042 -0.032907 0.143949 23.086868 14.670243 0.461555 2.434608 31.502961 1.013770 23.087400 0.000000 4 Sm 10.535315 18.363385 5.307729 2.102072 144.552706 0.29806887E+04 0.10080579E+06 18.021945 14.485119 2.435642 2.463077 0.999603 79.254053 186.067395 0.686086 0.263973 -1.341587 -0.004652 0.003227 0.003493 0.006652 0.019086 -0.040842 0.027303 0.162046 -0.105410 -0.087981 -0.022815 0.110796 23.134954 14.902450 0.469603 2.437166 31.292638 1.275172 23.209774 0.000001 5 Sm 10.986230 19.003328 0.632743 2.123014 143.052160 0.29033406E+04 0.97466295E+05 17.863901 14.259986 2.427928 2.463790 0.999597 78.669171 183.518038 0.694669 0.262646 -1.344384 -0.007047 0.001050 -0.010396 0.012603 -0.030366 0.073738 0.029760 0.186808 -0.114783 -0.111042 -0.032907 0.143949 23.086865 14.670244 -0.461556 -2.434612 31.502950 1.013778 23.087401 0.000000 6 Sm 12.844285 17.115364 13.730823 2.102072 144.552688 0.29806886E+04 0.10080578E+06 18.021943 14.485119 2.435642 2.463077 0.999603 79.254053 186.067395 0.686086 0.263973 -1.341587 0.004652 0.003227 0.003493 0.006652 -0.019086 0.040842 0.027303 0.162046 -0.105410 -0.087981 -0.022815 0.110796 23.134950 14.902449 -0.469608 -2.437167 31.292632 1.275183 23.209770 0.000001 7 Sm 3.193030 5.223652 7.790352 2.123014 143.052172 0.29033405E+04 0.97466292E+05 17.863901 14.259986 2.427928 2.463790 0.999597 78.669171 183.518039 0.694669 0.262646 -1.344384 -0.007047 -0.001050 0.010396 0.012603 0.030366 -0.073738 0.029760 0.186808 -0.114783 -0.111042 -0.032907 0.143949 23.086868 14.670243 0.461555 2.434608 31.502961 1.013770 23.087400 0.000000 8 Sm 5.051085 4.615574 11.538460 2.102072 144.552708 0.29806888E+04 0.10080579E+06 18.021945 14.485119 2.435642 2.463077 0.999603 79.254054 186.067397 0.686086 0.263973 -1.341587 0.004652 -0.003227 -0.003493 0.006652 0.019086 -0.040842 0.027303 0.162046 -0.105410 -0.087981 -0.022815 0.110796 23.134955 14.902450 0.469603 2.437165 31.292639 1.275172 23.209774 0.000000 9 H 15.519378 9.522526 1.908673 0.110229 1.224046 0.89130582E+01 0.88537948E+02 1.793226 1.671135 -0.940629 2.432121 0.997641 3.353568 8.985125 0.524778 1.174972 -0.735352 -0.017978 -0.020583 0.030273 0.040784 0.001522 -0.012855 -0.007314 0.001823 0.000625 -0.013869 -0.001878 0.015747 1.847304 1.538818 0.057534 -0.211147 1.846950 -0.409256 2.156144 -0.000000 10 H 14.648099 11.572234 1.571749 0.119033 1.384636 0.10163911E+02 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2.217945 1.603927 7.262392 0.106561 1.210382 0.85046215E+01 0.85877159E+02 1.963857 1.765723 -1.319077 2.254643 0.993148 3.871672 11.464857 0.441227 1.374743 -0.687439 0.021183 0.021084 0.036242 0.046975 0.003836 0.011424 -0.003217 0.000737 0.023493 -0.013337 -0.001595 0.014932 2.113019 1.902378 0.391893 0.486808 1.897637 0.473201 2.539041 0.000000 36 H 9.858398 21.728617 10.498545 0.116614 1.079004 0.74986092E+01 0.72417460E+02 1.734293 1.595712 -0.977377 2.418389 0.997551 3.469566 9.626622 0.498063 1.273384 -0.709972 0.019088 -0.012857 0.035995 0.042724 -0.003273 0.010030 -0.001533 -0.005799 0.035474 -0.013474 -0.002791 0.016265 1.822522 1.580440 -0.232685 0.282456 1.520875 -0.237720 2.366251 -0.000000 37 H 8.634866 23.708215 10.394099 0.114698 1.321997 0.92845418E+01 0.94071948E+02 1.934358 1.734698 -1.343621 2.229014 0.994472 3.699248 10.328302 0.497380 1.215398 -0.722203 0.001276 0.016252 0.026991 0.031532 0.002312 0.005388 0.008518 0.009170 0.040367 -0.013994 -0.003813 0.017808 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40.793411 0.61099052E+03 0.15210723E+05 9.475585 7.711299 0.119534 2.051685 0.997117 29.891221 80.744671 0.674123 0.364966 -1.130911 0.070983 0.043748 0.018986 0.085516 -0.070067 -0.005337 0.048332 0.074775 -0.018413 -0.094332 0.002154 0.092178 11.196243 10.174055 4.275545 3.465897 12.362778 3.069339 11.051895 0.000000 286 O 6.021026 6.458732 10.276175 -0.671445 39.204481 0.58867163E+03 0.14506978E+05 9.186378 7.545542 0.243380 2.097708 0.996571 29.485185 79.023414 0.685272 0.362693 -1.133647 0.014562 0.067676 -0.042150 0.081048 -0.061552 -0.024183 0.012472 0.080319 0.090794 -0.088629 0.013698 0.074931 10.665172 6.833469 1.709566 -0.194298 11.158681 -4.190074 14.003365 0.000000 287 O 2.236648 3.451386 9.184542 -0.683735 42.143356 0.63775739E+03 0.16026447E+05 9.668224 7.871178 0.163357 2.065096 0.996792 29.958393 80.946551 0.669066 0.364297 -1.132965 -0.019350 -0.069029 0.047769 0.086147 -0.075463 -0.016323 0.017954 0.038719 0.078040 -0.091067 0.014780 0.076288 11.476704 7.418103 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-0.068964 1.956994 0.997611 32.331540 90.795827 0.614405 0.370826 -1.126269 -0.017301 0.069706 0.076403 0.104861 0.095520 -0.058217 -0.002488 0.012911 -0.051305 -0.105409 -0.013983 0.119392 14.374044 9.311392 -3.053761 -2.822639 16.059095 6.671680 17.751646 0.000000 294 O 3.513175 6.406351 12.142733 -0.632290 37.893165 0.58088940E+03 0.14240702E+05 8.978733 7.489974 0.390106 2.161490 0.996766 28.645964 76.102810 0.689874 0.362158 -1.136211 -0.044341 0.062506 0.013784 0.077866 0.058437 0.032946 -0.035467 0.061387 0.051654 -0.094786 0.033816 0.060970 10.362024 9.258998 -2.799741 3.690513 9.268488 -1.577097 12.558585 0.000000 295 O 12.824490 15.538741 9.927459 -0.675642 48.900306 0.67351962E+03 0.17110337E+05 10.635776 8.063629 0.322984 2.124363 0.996007 29.620074 79.747824 0.665972 0.362028 -1.137868 -0.011883 -0.101646 0.022090 0.104695 0.033618 0.004664 -0.021130 0.147997 0.075175 -0.097623 0.028875 0.068748 13.179429 10.076055 -3.374005 5.137746 12.067546 -4.690178 17.394684 0.000000 296 O 13.779936 16.035379 11.888356 -0.736323 45.749894 0.65724296E+03 0.16667099E+05 10.189680 7.952575 0.109875 2.023157 0.997976 31.195755 85.111466 0.669347 0.360845 -1.133876 0.071519 -0.071378 -0.061688 0.118386 0.084536 -0.037910 0.031768 0.108115 0.003488 -0.118833 0.015542 0.103291 12.357710 6.963170 -0.919907 -0.519760 14.983818 5.954955 15.126142 0.000000 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 0.000008 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= 685068 The rms potential error without charges in kcal/mol is= 5.05121 The rms potential error with partial charges in kcal/mol is= 1.47594 The RRMSE value at monopole order= 0.29220 The rms potential error with partial charges and cloud penetration in kcal/mol is= 1.47108 The RRMSE value at monopole order with cloud penetration is= 0.29123 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.62727 The RRMSE value at dipole order= 0.12418 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.62285 The RRMSE value at dipole order with cloud penetration= 0.12331 ****************************************************** 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.