66 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 9.720000 0.000000 0.000000 }, { -1.534951 9.598038 0.000000 }, { -0.752156 -0.882001 15.683421 }] La -1.967273 8.824144 11.762566 2.146950 La 9.400166 -0.108107 3.920855 2.146951 P 2.917051 -0.128249 10.093693 1.214660 P 4.315125 8.770770 10.214769 1.192440 P 7.644106 5.414840 13.431439 1.214660 P -0.922472 2.629004 13.310363 1.192439 P 4.515842 8.844286 5.589728 1.214660 P 3.117768 -0.054733 5.468652 1.192440 P -0.211213 3.301197 2.251982 1.214659 P 8.355365 6.087033 2.373058 1.192440 H 3.798884 0.816456 12.720823 0.174105 H 5.366029 0.495363 12.712981 0.161833 H 4.749785 1.500668 11.630825 0.165184 H 3.132830 7.207022 11.966450 0.360567 H 6.850511 4.394887 10.804309 0.174104 H 7.415054 2.898112 10.812150 0.161833 H 6.325048 3.347869 11.894306 0.165184 H 0.434950 4.043406 11.558681 0.360567 H 3.634009 7.899581 2.962598 0.174104 H 2.066864 8.220674 2.970440 0.161833 H 2.683108 7.215369 4.052596 0.165184 H 4.300063 1.509015 3.716971 0.360566 H 0.582382 4.321150 4.879112 0.174104 H 0.017839 5.817925 4.871271 0.161833 H 1.107845 5.368168 3.789115 0.165184 H 6.997943 4.672631 4.124740 0.360567 Ru 4.750177 0.706233 7.874489 0.980095 Ru 7.861732 4.354938 -0.032778 0.980097 Ru 2.682716 8.009804 7.808932 0.980095 Ru 0.323317 5.243100 0.032778 0.980095 C 4.340385 -0.485991 11.203452 -0.126610 C 4.585605 0.686501 12.152456 -0.468356 C 8.222127 4.065859 12.321680 -0.126610 C 7.103072 3.638559 11.372676 -0.468355 C 3.092508 9.202028 4.479969 -0.126610 C 2.847288 8.029536 3.530965 -0.468356 C -0.789234 4.650178 3.361741 -0.126610 C 0.329821 5.077478 4.310745 -0.468356 O 3.302093 1.095590 9.237064 -0.644603 O 1.189563 8.233015 9.176683 -0.696053 O 1.702459 0.136891 10.936049 -0.795019 O 6.101843 0.439069 9.363630 -0.678727 O 4.009914 7.578310 9.286310 -0.657329 O 5.456292 8.487006 11.144012 -0.792358 O 2.422110 7.946529 11.973665 -0.463303 O 6.496428 4.841365 14.288067 -0.644605 O -0.885043 5.800268 14.348448 -0.696051 O 7.190489 6.572322 12.589082 -0.795019 O 7.586839 2.180420 14.161502 -0.678730 O 0.206827 3.118695 14.238821 -0.657327 O -0.462060 1.546967 12.381120 -0.792358 O -0.407513 4.628428 11.551467 -0.463303 O 4.130800 7.620447 6.446357 -0.644607 O 6.243330 0.483022 6.506738 -0.696049 O 5.730434 8.579146 4.747372 -0.795019 O 1.331050 8.276968 6.319791 -0.678731 O 3.422979 1.137727 6.397111 -0.657325 O 1.976601 0.229031 4.539409 -0.792358 O 5.010783 0.769508 3.709756 -0.463303 O 0.936465 3.874672 1.395354 -0.644604 O 8.317936 2.915769 1.334973 -0.696051 O 0.242404 2.143715 3.094339 -0.795018 O -0.153946 6.535617 1.521919 -0.678729 O 7.226066 5.597342 1.444600 -0.657328 O 7.894953 7.169070 3.302301 -0.792358 O 7.840406 4.087609 4.131954 -0.463303 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 -1.967273 8.824144 11.762566 2.146950 141.511093 0.32376854E+04 0.11348011E+06 18.901722 16.089589 2.231891 2.337243 0.999808 90.715103 227.739681 0.582820 0.299838 -1.280119 -0.015370 0.013107 -0.000001 0.020200 -0.043978 0.026145 0.030658 0.014065 0.599455 -0.149099 -0.055373 0.204471 21.841109 25.553194 2.157869 -0.761597 26.243387 -0.893079 13.726744 -0.013382 2 La 9.400166 -0.108107 3.920855 2.146951 141.510787 0.32376768E+04 0.11347973E+06 18.901688 16.089562 2.231898 2.337245 0.999808 90.715081 227.739506 0.582821 0.299838 -1.280119 0.015369 -0.013107 -0.000000 0.020199 -0.043978 0.026145 0.030659 0.014066 0.599455 -0.149099 -0.055372 0.204471 21.841068 25.553146 2.157865 -0.761594 26.243339 -0.893076 13.726720 -0.013373 3 P 2.917051 -0.128249 10.093693 1.214660 77.685918 0.14797695E+04 0.46593780E+05 14.504013 11.970793 0.051144 1.791823 0.999279 52.305903 166.210735 0.535660 0.363147 -1.116843 -0.162084 0.066900 -0.000580 0.175348 0.006850 0.044952 0.024980 -0.245197 0.005998 -0.138034 0.010408 0.127626 16.640604 20.109016 -1.031976 -4.642699 11.190337 0.948587 18.622457 0.002815 4 P 4.315125 8.770770 10.214769 1.192440 76.315966 0.14721766E+04 0.46241815E+05 14.210338 11.862765 0.160735 1.817306 0.999449 52.566135 166.207464 0.543986 0.358462 -1.121767 0.164489 -0.045461 0.003840 0.170698 0.008296 -0.028903 0.006607 -0.236137 -0.015312 -0.123006 0.001840 0.121166 16.167273 18.329144 -1.287481 4.907835 11.517180 -0.558548 18.655495 0.002721 5 P 7.644106 5.414840 13.431439 1.214660 77.685966 0.14797706E+04 0.46593832E+05 14.504025 11.970802 0.051146 1.791824 0.999279 52.305951 166.210988 0.535659 0.363148 -1.116843 -0.091655 0.149486 0.000580 0.175348 0.044742 0.017566 0.048332 0.228696 0.005997 -0.138033 0.010408 0.127625 16.640619 11.734603 -2.371240 1.669844 19.564778 -4.434657 18.622474 0.002815 6 P -0.922472 2.629004 13.310363 1.192439 76.315951 0.14721763E+04 0.46241804E+05 14.210334 11.862762 0.160736 1.817307 0.999449 52.566148 166.207506 0.543986 0.358462 -1.121767 0.070867 -0.155245 -0.003840 0.170698 0.044705 0.011089 -0.027497 0.219186 -0.015312 -0.123007 0.001840 0.121167 16.167268 12.088577 -2.285487 -1.326565 17.757740 4.758051 18.655487 0.002720 7 P 4.515842 8.844286 5.589728 1.214660 77.685917 0.14797695E+04 0.46593779E+05 14.504014 11.970793 0.051144 1.791823 0.999279 52.305901 166.210731 0.535660 0.363148 -1.116843 0.162084 -0.066899 0.000580 0.175348 0.006849 0.044952 0.024979 -0.245198 0.005997 -0.138034 0.010408 0.127626 16.640604 20.109018 -1.031974 -4.642701 11.190337 0.948587 18.622457 0.002815 8 P 3.117768 -0.054733 5.468652 1.192440 76.315942 0.14721761E+04 0.46241796E+05 14.210335 11.862763 0.160735 1.817306 0.999449 52.566129 166.207451 0.543986 0.358462 -1.121767 -0.164488 0.045462 -0.003840 0.170698 0.008297 -0.028903 0.006608 -0.236135 -0.015312 -0.123005 0.001840 0.121166 16.167270 18.329139 -1.287484 4.907832 11.517180 -0.558549 18.655491 0.002721 9 P -0.211213 3.301197 2.251982 1.214659 77.685981 0.14797712E+04 0.46593851E+05 14.504026 11.970804 0.051146 1.791824 0.999279 52.305951 166.210973 0.535659 0.363148 -1.116843 0.091655 -0.149486 -0.000580 0.175348 0.044742 0.017566 0.048332 0.228696 0.005997 -0.138033 0.010408 0.127625 16.640619 11.734603 -2.371242 1.669845 19.564779 -4.434654 18.622474 0.002815 10 P 8.355365 6.087033 2.373058 1.192440 76.315928 0.14721756E+04 0.46241778E+05 14.210331 11.862759 0.160736 1.817307 0.999449 52.566141 166.207479 0.543986 0.358462 -1.121767 -0.070867 0.155246 0.003840 0.170699 0.044705 0.011089 -0.027497 0.219186 -0.015311 -0.123007 0.001840 0.121167 16.167264 12.088576 -2.285485 -1.326562 17.757732 4.758048 18.655485 0.002721 11 H 3.798884 0.816456 12.720823 0.174105 0.965116 0.70222166E+01 0.65864052E+02 1.556203 1.503808 -0.830350 2.511818 0.999624 2.991411 7.844468 0.540742 1.207652 -0.728714 -0.016526 -0.001261 0.008837 0.018782 0.000167 -0.003133 0.004399 0.001263 -0.002630 -0.005843 0.000785 0.005058 1.572968 1.852694 -0.077480 -0.361114 1.314051 0.095987 1.552159 0.000093 12 H 5.366029 0.495363 12.712981 0.161833 1.102717 0.84520369E+01 0.84098345E+02 1.778227 1.710179 -1.053627 2.396353 0.997634 3.388532 9.540885 0.474381 1.297636 -0.706682 0.012706 -0.006778 0.011605 0.018495 -0.001513 0.005446 0.001260 -0.001909 0.006488 -0.006387 0.000481 0.005906 1.805424 2.105255 -0.038564 0.474884 1.518542 -0.007884 1.792474 0.000032 13 H 4.749785 1.500668 11.630825 0.165184 0.979861 0.74282952E+01 0.71522716E+02 1.634544 1.595245 -1.036304 2.405121 0.997704 3.296588 9.113374 0.495170 1.284686 -0.708870 0.000914 0.014859 -0.015184 0.021264 -0.000382 -0.001028 -0.004407 -0.011772 0.000978 -0.006331 -0.001863 0.008194 1.643663 1.437623 0.210289 -0.047931 1.953525 -0.266611 1.539839 0.000146 14 H 3.132830 7.207022 11.966450 0.360567 0.878142 0.64323365E+01 0.60006965E+02 1.568436 1.528197 -1.327342 2.361508 0.998201 2.646116 7.304582 0.482227 1.361511 -0.695588 0.026788 -0.042106 0.006666 0.050348 -0.012061 -0.007213 -0.013877 -0.019032 -0.047072 -0.025985 0.000389 0.025596 1.576328 1.572452 -0.296636 0.018833 1.824716 -0.122679 1.331817 0.000112 15 H 6.850511 4.394887 10.804309 0.174104 0.965116 0.70222166E+01 0.65864052E+02 1.556204 1.503808 -0.830345 2.511820 0.999624 2.991411 7.844468 0.540742 1.207652 -0.728714 -0.001364 0.016517 -0.008837 0.018782 -0.000038 0.004838 -0.002399 -0.001305 -0.002630 -0.005843 0.000785 0.005058 1.572968 1.351647 -0.157610 0.151808 1.815098 -0.341425 1.552159 0.000092 16 H 7.415054 2.898112 10.812150 0.161833 1.102716 0.84520329E+01 0.84098310E+02 1.778229 1.710180 -1.053627 2.396354 0.997634 3.388531 9.540888 0.474380 1.297638 -0.706682 0.008699 -0.011476 -0.011605 0.018495 -0.001140 0.000384 0.005576 0.002757 0.006488 -0.006387 0.000481 0.005906 1.805425 1.545201 -0.128131 -0.082777 2.078597 0.467682 1.792476 0.000032 17 H 6.325048 3.347869 11.894306 0.165184 0.979859 0.74282752E+01 0.71522477E+02 1.634541 1.595243 -1.036299 2.405123 0.997704 3.296585 9.113363 0.495170 1.284686 -0.708870 -0.014528 -0.003249 0.015184 0.021264 0.001473 -0.004190 -0.001710 0.011422 0.000978 -0.006330 -0.001863 0.008194 1.643661 1.875075 0.280248 -0.255697 1.516070 -0.089432 1.539837 0.000146 18 H 0.434950 4.043406 11.558681 0.360567 0.878141 0.64323209E+01 0.60006775E+02 1.568434 1.528195 -1.327340 2.361509 0.998201 2.646112 7.304565 0.482228 1.361510 -0.695588 0.045808 -0.019802 -0.006666 0.050348 -0.008491 -0.012564 -0.009314 0.025606 -0.047071 -0.025985 0.000388 0.025596 1.576326 1.910934 -0.242504 -0.124114 1.486228 -0.000776 1.331815 0.000111 19 H 3.634009 7.899581 2.962598 0.174104 0.965122 0.70222710E+01 0.65864707E+02 1.556211 1.503815 -0.830356 2.511814 0.999624 2.991422 7.844512 0.540740 1.207654 -0.728714 0.016525 0.001262 -0.008837 0.018782 0.000167 -0.003133 0.004399 0.001263 -0.002630 -0.005843 0.000786 0.005057 1.572976 1.852704 -0.077481 -0.361116 1.314057 0.095988 1.552167 0.000093 20 H 2.066864 8.220674 2.970440 0.161833 1.102718 0.84520450E+01 0.84098453E+02 1.778229 1.710180 -1.053628 2.396353 0.997634 3.388534 9.540895 0.474380 1.297637 -0.706682 -0.012706 0.006778 -0.011605 0.018495 -0.001513 0.005446 0.001260 -0.001909 0.006488 -0.006387 0.000481 0.005906 1.805425 2.105257 -0.038565 0.474885 1.518543 -0.007884 1.792476 0.000032 21 H 2.683108 7.215369 4.052596 0.165184 0.979861 0.74282940E+01 0.71522714E+02 1.634544 1.595246 -1.036303 2.405122 0.997704 3.296589 9.113382 0.495169 1.284688 -0.708869 -0.000914 -0.014859 0.015184 0.021264 -0.000382 -0.001028 -0.004407 -0.011772 0.000978 -0.006331 -0.001863 0.008194 1.643663 1.437624 0.210290 -0.047932 1.953526 -0.266612 1.539840 0.000147 22 H 4.300063 1.509015 3.716971 0.360566 0.878141 0.64323176E+01 0.60006727E+02 1.568433 1.528193 -1.327341 2.361508 0.998201 2.646112 7.304560 0.482229 1.361509 -0.695589 -0.026788 0.042106 -0.006666 0.050348 -0.012061 -0.007213 -0.013877 -0.019032 -0.047071 -0.025985 0.000388 0.025596 1.576324 1.572448 -0.296635 0.018833 1.824711 -0.122679 1.331814 0.000111 23 H 0.582382 4.321150 4.879112 0.174104 0.965121 0.70222594E+01 0.65864572E+02 1.556210 1.503814 -0.830350 2.511818 0.999624 2.991419 7.844503 0.540740 1.207654 -0.728714 0.001364 -0.016517 0.008837 0.018782 -0.000038 0.004838 -0.002399 -0.001305 -0.002630 -0.005843 0.000785 0.005058 1.572975 1.351653 -0.157611 0.151810 1.815106 -0.341427 1.552165 0.000092 24 H 0.017839 5.817925 4.871271 0.161833 1.102718 0.84520510E+01 0.84098559E+02 1.778232 1.710183 -1.053626 2.396354 0.997634 3.388536 9.540915 0.474379 1.297641 -0.706681 -0.008699 0.011476 0.011605 0.018495 -0.001140 0.000384 0.005576 0.002757 0.006488 -0.006387 0.000481 0.005906 1.805429 1.545204 -0.128131 -0.082778 2.078603 0.467683 1.792480 0.000032 25 H 1.107845 5.368168 3.789115 0.165184 0.979858 0.74282667E+01 0.71522381E+02 1.634541 1.595243 -1.036298 2.405124 0.997704 3.296584 9.113362 0.495170 1.284687 -0.708870 0.014528 0.003249 -0.015184 0.021264 0.001473 -0.004190 -0.001710 0.011422 0.000978 -0.006330 -0.001864 0.008194 1.643660 1.875074 0.280248 -0.255697 1.516070 -0.089432 1.539837 0.000146 26 H 6.997943 4.672631 4.124740 0.360567 0.878140 0.64323111E+01 0.60006663E+02 1.568433 1.528194 -1.327339 2.361509 0.998201 2.646111 7.304562 0.482228 1.361511 -0.695588 -0.045808 0.019802 0.006666 0.050348 -0.008491 -0.012564 -0.009314 0.025606 -0.047071 -0.025985 0.000388 0.025596 1.576325 1.910932 -0.242504 -0.124114 1.486227 -0.000776 1.331814 0.000111 27 Ru 4.750177 0.706233 7.874489 0.980095 123.153489 0.28507736E+04 0.97419358E+05 16.623587 14.445100 2.049341 2.319296 0.998987 78.681996 199.218481 0.653001 0.274479 -1.300256 0.113259 0.461649 0.008579 0.475417 -0.055147 0.016238 -0.010324 0.229147 -0.136287 -0.105153 -0.046386 0.151539 19.139631 16.859219 -0.963323 0.044617 10.665744 0.017125 29.893930 1.385519 28 Ru 7.861732 4.354938 -0.032778 0.980097 123.153227 0.28507650E+04 0.97418884E+05 16.623443 14.444975 2.049381 2.319308 0.998987 78.682576 199.219063 0.653012 0.274475 -1.300262 -0.437974 -0.184741 -0.008579 0.475420 -0.088109 -0.012754 0.014406 -0.183293 -0.136329 -0.105122 -0.046401 0.151522 19.139462 11.120532 -1.881046 0.009863 16.404203 0.046761 29.893653 1.385514 29 Ru 2.682716 8.009804 7.808932 0.980095 123.153388 0.28507692E+04 0.97419010E+05 16.623387 14.444927 2.049398 2.319313 0.998987 78.683013 199.219778 0.653017 0.274473 -1.300266 -0.113259 -0.461653 -0.008579 0.475421 -0.055133 0.016238 -0.010322 0.229088 -0.136349 -0.105110 -0.046406 0.151516 19.139396 16.859032 -0.963317 0.044616 10.665617 0.017124 29.893538 1.385520 30 Ru 0.323317 5.243100 0.032778 0.980095 123.153438 0.28507716E+04 0.97419195E+05 16.623490 14.445017 2.049368 2.319304 0.998987 78.682491 199.219103 0.653009 0.274476 -1.300261 0.437974 0.184741 0.008579 0.475420 -0.088112 -0.012754 0.014406 -0.183299 -0.136322 -0.105127 -0.046398 0.151525 19.139517 11.120564 -1.881050 0.009864 16.404244 0.046761 29.893744 1.385520 31 C 4.340385 -0.485991 11.203452 -0.126610 33.997252 0.60914575E+03 0.15437906E+05 9.130876 8.264274 -0.365661 1.866402 0.994783 30.225336 87.540838 0.574804 0.420455 -1.071474 -0.036379 -0.018681 0.232921 0.236483 0.051749 -0.020858 -0.011327 -0.152571 -0.103548 -0.081053 -0.030376 0.111429 9.787434 9.737773 0.504709 0.460585 9.683960 0.785841 9.940568 -0.000656 32 C 4.585605 0.686501 12.152456 -0.468356 26.946406 0.45821382E+03 0.10956602E+05 7.691197 6.984197 -0.005670 1.953733 0.997902 32.692861 95.968941 0.641656 0.399205 -1.071417 -0.021400 -0.072140 -0.042006 0.086178 0.013192 0.011223 0.028563 -0.071997 -0.011856 -0.037997 -0.017617 0.055613 8.035059 7.776507 0.894676 0.705558 8.259719 1.788177 8.068950 0.001050 33 C 8.222127 4.065859 12.321680 -0.126610 33.997251 0.60914571E+03 0.15437904E+05 9.130874 8.264272 -0.365659 1.866403 0.994783 30.225334 87.540811 0.574804 0.420455 -1.071474 0.012702 0.038873 -0.232921 0.236484 0.072959 -0.007891 -0.022385 0.112684 -0.103548 -0.081053 -0.030376 0.111429 9.787431 9.527890 0.471146 0.703247 9.893835 0.578907 9.940568 -0.000656 34 C 7.103072 3.638559 11.372676 -0.468355 26.946372 0.45821306E+03 0.10956580E+05 7.691190 6.984190 -0.005671 1.953733 0.997902 32.692835 95.968843 0.641657 0.399205 -1.071417 0.067855 0.032524 0.042006 0.086178 0.023761 0.026432 0.015593 0.060180 -0.011856 -0.037997 -0.017616 0.055613 8.035052 7.968637 0.925403 1.654317 8.067573 0.979090 8.068945 0.001049 35 C 3.092508 9.202028 4.479969 -0.126610 33.997252 0.60914580E+03 0.15437908E+05 9.130877 8.264274 -0.365661 1.866402 0.994783 30.225335 87.540835 0.574804 0.420455 -1.071474 0.036379 0.018681 -0.232921 0.236483 0.051749 -0.020858 -0.011327 -0.152571 -0.103547 -0.081053 -0.030376 0.111429 9.787434 9.737773 0.504708 0.460584 9.683959 0.785843 9.940570 -0.000657 36 C 2.847288 8.029536 3.530965 -0.468356 26.946426 0.45821426E+03 0.10956617E+05 7.691201 6.984200 -0.005671 1.953732 0.997902 32.692889 95.969071 0.641656 0.399205 -1.071417 0.021400 0.072140 0.042007 0.086178 0.013192 0.011223 0.028563 -0.071998 -0.011857 -0.037997 -0.017617 0.055613 8.035064 7.776514 0.894675 0.705555 8.259721 1.788178 8.068957 0.001050 37 C -0.789234 4.650178 3.361741 -0.126610 33.997251 0.60914568E+03 0.15437904E+05 9.130875 8.264272 -0.365659 1.866403 0.994783 30.225337 87.540831 0.574804 0.420455 -1.071474 -0.012702 -0.038873 0.232921 0.236484 0.072959 -0.007891 -0.022385 0.112684 -0.103548 -0.081053 -0.030376 0.111429 9.787433 9.527892 0.471146 0.703250 9.893835 0.578907 9.940571 -0.000657 38 C 0.329821 5.077478 4.310745 -0.468356 26.946382 0.45821323E+03 0.10956586E+05 7.691194 6.984193 -0.005673 1.953732 0.997902 32.692850 95.968934 0.641656 0.399205 -1.071417 -0.067855 -0.032524 -0.042006 0.086178 0.023761 0.026432 0.015594 0.060179 -0.011858 -0.037997 -0.017616 0.055614 8.035057 7.968640 0.925402 1.654319 8.067580 0.979090 8.068949 0.001050 39 O 3.302093 1.095590 9.237064 -0.644603 31.974335 0.58661314E+03 0.14412071E+05 7.974850 7.501617 0.160378 2.076055 0.999065 28.931979 76.871599 0.693014 0.359740 -1.138451 -0.023797 0.074707 -0.030758 0.084223 0.012506 -0.055644 -0.014581 0.050107 0.095803 -0.044087 -0.036266 0.080353 8.328032 7.409956 0.242424 -2.258236 7.466834 -1.418491 10.107305 0.030503 40 O 1.189563 8.233015 9.176683 -0.696053 38.352704 0.73885812E+03 0.19299975E+05 9.161860 8.538712 -0.117300 1.955242 0.998963 31.277807 86.707951 0.633659 0.370045 -1.126365 -0.028372 -0.067584 -0.041144 0.084056 -0.025364 -0.019345 0.045755 -0.048638 0.074594 -0.047572 -0.025902 0.073474 9.642005 8.534257 0.368869 -1.837662 8.287523 2.582603 12.104236 0.030769 41 O 1.702459 0.136891 10.936049 -0.795019 48.764372 0.71845554E+03 0.18483914E+05 10.590276 8.241812 0.282982 2.103666 0.997974 30.552025 81.833054 0.671483 0.354549 -1.147850 0.059752 0.103733 0.002722 0.119742 -0.008705 -0.007301 0.015834 -0.053224 -0.011678 -0.027260 -0.009651 0.036912 12.880794 19.950063 -1.795531 -7.619703 7.340924 1.326340 11.351395 -0.002583 42 O 6.101843 0.439069 9.363630 -0.678727 36.760168 0.70165576E+03 0.18047858E+05 8.845048 8.281944 0.035706 2.019224 0.998911 30.264720 82.578792 0.649580 0.366583 -1.131839 0.028450 0.060019 -0.037750 0.076399 -0.026183 0.015033 -0.041718 -0.044926 0.126430 -0.055774 -0.018541 0.074315 9.321281 7.878735 0.558958 1.777503 8.292521 -1.925076 11.792586 0.027832 43 O 4.009914 7.578310 9.286310 -0.657329 34.375168 0.62997862E+03 0.15773302E+05 8.426384 7.808934 0.026432 2.021850 0.999077 29.650680 79.817331 0.673939 0.362985 -1.134647 0.019264 -0.077145 -0.040771 0.089358 0.010286 0.053229 0.018989 0.031764 0.084225 -0.041583 -0.032559 0.074142 8.905105 7.377586 0.045211 2.495062 8.013010 1.637629 11.324720 0.028407 44 O 5.456292 8.487006 11.144012 -0.792358 49.213844 0.74148012E+03 0.19235701E+05 10.664741 8.406926 0.228126 2.083468 0.996952 30.587515 82.387126 0.660528 0.357442 -1.145020 -0.069496 -0.060618 0.016984 0.093770 -0.003519 0.005687 -0.009040 -0.063994 0.013872 -0.035200 0.002205 0.032995 12.799684 18.560045 -2.394824 7.595755 7.968359 -1.651931 11.870648 -0.002531 45 O 2.422110 7.946529 11.973665 -0.463303 24.843356 0.41484456E+03 0.93642723E+04 6.604131 6.160102 0.352547 2.173987 0.998382 26.309536 67.425035 0.791035 0.343022 -1.149875 0.047261 0.127928 -0.075025 0.155653 -0.046314 -0.028356 -0.106440 -0.216336 -0.297040 -0.156422 -0.044184 0.200606 6.792187 5.973033 0.048260 -0.540789 8.665267 -2.150486 5.738261 0.002626 46 O 6.496428 4.841365 14.288067 -0.644605 31.974536 0.58661769E+03 0.14412211E+05 7.974879 7.501643 0.160391 2.076058 0.999065 28.932098 76.871988 0.693014 0.359740 -1.138451 -0.077529 0.011699 0.030758 0.084224 0.004070 -0.005610 -0.057250 -0.055402 0.095801 -0.044084 -0.036270 0.080354 8.328064 7.389839 0.239203 -1.044084 7.487006 -2.453916 10.107346 0.030504 47 O -0.885043 5.800268 14.348448 -0.696051 38.352497 0.73885321E+03 0.19299816E+05 9.161835 8.538690 -0.117313 1.955240 0.998963 31.277689 86.707577 0.633659 0.370046 -1.126364 0.062254 0.038689 0.041144 0.084055 -0.016516 0.048236 -0.011875 0.062031 0.074596 -0.047572 -0.025901 0.073474 9.641977 8.178619 0.311997 2.840386 8.643118 -1.406761 12.104194 0.030768 48 O 7.190489 6.572322 12.589082 -0.795019 48.764394 0.71845573E+03 0.18483921E+05 10.590281 8.241814 0.282984 2.103667 0.997974 30.552018 81.833043 0.671483 0.354549 -1.147850 -0.092995 -0.075384 -0.002722 0.119742 0.000029 0.016788 -0.004709 0.056000 -0.011677 -0.027261 -0.009651 0.036912 12.880803 8.215341 -3.672187 2.512976 19.075665 -7.314652 11.351403 -0.002583 49 O 7.586839 2.180420 14.161502 -0.678730 36.760391 0.70166114E+03 0.18048031E+05 8.845079 8.281973 0.035719 2.019227 0.998911 30.264841 82.579190 0.649579 0.366582 -1.131840 -0.054776 -0.037570 0.037751 0.076400 -0.017870 -0.043569 0.008258 0.059021 0.126429 -0.055774 -0.018542 0.074315 9.321314 8.107904 0.595606 -2.181627 8.063407 1.451206 11.792631 0.027832 50 O 0.206827 3.118695 14.238821 -0.657327 34.374965 0.62997386E+03 0.15773154E+05 8.426354 7.808907 0.026421 2.021848 0.999077 29.650571 79.816971 0.673939 0.362985 -1.134647 0.079219 -0.006842 0.040770 0.089357 0.004819 0.010346 0.055558 -0.036597 0.084225 -0.041581 -0.032559 0.074141 8.905073 7.983039 0.142045 1.223066 7.407509 2.722352 11.324672 0.028407 51 O -0.462060 1.546967 12.381120 -0.792358 49.213794 0.74147927E+03 0.19235674E+05 10.664734 8.406921 0.228126 2.083468 0.996952 30.587501 82.387077 0.660528 0.357443 -1.145020 0.048883 0.078197 -0.016984 0.093770 0.006635 -0.009825 0.004188 0.062998 0.013872 -0.035200 0.002205 0.032995 12.799674 8.979359 -3.926992 -2.830696 17.549023 7.239573 11.870641 -0.002532 52 O -0.407513 4.628428 11.551467 -0.463303 24.843328 0.41484391E+03 0.93642535E+04 6.604124 6.160096 0.352549 2.173988 0.998382 26.309523 67.424970 0.791036 0.343022 -1.149875 -0.118860 -0.066871 0.075024 0.155653 -0.010269 -0.100626 -0.044809 0.234435 -0.297039 -0.156422 -0.044184 0.200606 6.792180 8.583068 0.465666 -2.038102 6.055216 -0.873599 5.738256 0.002626 53 O 4.130800 7.620447 6.446357 -0.644607 31.974630 0.58661988E+03 0.14412277E+05 7.974889 7.501652 0.160401 2.076059 0.999065 28.932170 76.872190 0.693014 0.359740 -1.138452 0.023794 -0.074709 0.030759 0.084224 0.012506 -0.055647 -0.014580 0.050099 0.095799 -0.044083 -0.036272 0.080354 8.328074 7.409994 0.242423 -2.258252 7.466867 -1.418498 10.107361 0.030503 54 O 6.243330 0.483022 6.506738 -0.696049 38.352318 0.73884891E+03 0.19299676E+05 9.161810 8.538668 -0.117322 1.955239 0.998963 31.277589 86.707241 0.633659 0.370046 -1.126364 0.028374 0.067581 0.041143 0.084053 -0.025367 -0.019341 0.045755 -0.048632 0.074598 -0.047573 -0.025900 0.073473 9.641951 8.534207 0.368867 -1.837646 8.287484 2.582588 12.104160 0.030768 55 O 5.730434 8.579146 4.747372 -0.795019 48.764395 0.71845590E+03 0.18483927E+05 10.590281 8.241815 0.282981 2.103666 0.997974 30.552027 81.833072 0.671483 0.354549 -1.147850 -0.059752 -0.103732 -0.002722 0.119742 -0.008705 -0.007301 0.015833 -0.053224 -0.011678 -0.027260 -0.009651 0.036911 12.880800 19.950076 -1.795528 -7.619707 7.340926 1.326339 11.351399 -0.002582 56 O 1.331050 8.276968 6.319791 -0.678731 36.760532 0.70166438E+03 0.18048135E+05 8.845098 8.281989 0.035727 2.019228 0.998911 30.264916 82.579435 0.649579 0.366582 -1.131840 -0.028448 -0.060022 0.037751 0.076401 -0.026181 0.015036 -0.041718 -0.044932 0.126428 -0.055773 -0.018542 0.074315 9.321336 7.878781 0.558962 1.777520 8.292562 -1.925087 11.792663 0.027833 57 O 3.422979 1.137727 6.397111 -0.657325 34.374866 0.62997179E+03 0.15773090E+05 8.426346 7.808900 0.026410 2.021846 0.999077 29.650487 79.816735 0.673939 0.362986 -1.134646 -0.019268 0.077143 0.040770 0.089356 0.010285 0.053226 0.018991 0.031772 0.084227 -0.041580 -0.032561 0.074141 8.905064 7.377552 0.045213 2.495046 8.012979 1.637623 11.324661 0.028406 58 O 1.976601 0.229031 4.539409 -0.792358 49.213850 0.74148026E+03 0.19235706E+05 10.664742 8.406926 0.228126 2.083467 0.996952 30.587519 82.387140 0.660528 0.357442 -1.145020 0.069496 0.060618 -0.016984 0.093770 -0.003520 0.005687 -0.009040 -0.063994 0.013872 -0.035200 0.002205 0.032995 12.799685 18.560044 -2.394828 7.595754 7.968363 -1.651934 11.870648 -0.002531 59 O 5.010783 0.769508 3.709756 -0.463303 24.843307 0.41484346E+03 0.93642405E+04 6.604119 6.160091 0.352549 2.173988 0.998382 26.309519 67.424943 0.791036 0.343021 -1.149875 -0.047261 -0.127928 0.075025 0.155653 -0.046314 -0.028356 -0.106440 -0.216336 -0.297039 -0.156422 -0.044184 0.200606 6.792174 5.973022 0.048260 -0.540788 8.665252 -2.150480 5.738249 0.002626 60 O 0.936465 3.874672 1.395354 -0.644604 31.974421 0.58661504E+03 0.14412128E+05 7.974858 7.501624 0.160391 2.076058 0.999065 28.932050 76.871798 0.693015 0.359740 -1.138451 0.077529 -0.011699 -0.030758 0.084224 0.004070 -0.005610 -0.057250 -0.055402 0.095801 -0.044084 -0.036269 0.080353 8.328040 7.389820 0.239202 -1.044081 7.486986 -2.453906 10.107315 0.030504 61 O 8.317936 2.915769 1.334973 -0.696051 38.352527 0.73885390E+03 0.19299838E+05 9.161837 8.538692 -0.117309 1.955241 0.998963 31.277713 86.707644 0.633659 0.370046 -1.126365 -0.062255 -0.038690 -0.041144 0.084056 -0.016515 0.048236 -0.011876 0.062031 0.074595 -0.047572 -0.025902 0.073474 9.641980 8.178620 0.311997 2.840387 8.643121 -1.406761 12.104197 0.030768 62 O 0.242404 2.143715 3.094339 -0.795018 48.764375 0.71845549E+03 0.18483913E+05 10.590278 8.241812 0.282984 2.103667 0.997974 30.552016 81.833033 0.671483 0.354549 -1.147850 0.092995 0.075384 0.002723 0.119742 0.000029 0.016788 -0.004710 0.056000 -0.011678 -0.027261 -0.009651 0.036912 12.880798 8.215339 -3.672187 2.512975 19.075658 -7.314646 11.351397 -0.002583 63 O -0.153946 6.535617 1.521919 -0.678729 36.760329 0.70165965E+03 0.18047983E+05 8.845071 8.281965 0.035716 2.019226 0.998911 30.264805 82.579074 0.649580 0.366582 -1.131839 0.054775 0.037571 -0.037751 0.076400 -0.017870 -0.043569 0.008258 0.059020 0.126429 -0.055774 -0.018542 0.074315 9.321305 8.107898 0.595606 -2.181625 8.063398 1.451203 11.792620 0.027833 64 O 7.226066 5.597342 1.444600 -0.657328 34.375071 0.62997627E+03 0.15773230E+05 8.426373 7.808923 0.026422 2.021848 0.999077 29.650616 79.817144 0.673939 0.362986 -1.134646 -0.079220 0.006841 -0.040770 0.089357 0.004820 0.010345 0.055559 -0.036597 0.084225 -0.041581 -0.032560 0.074141 8.905094 7.983056 0.142044 1.223069 7.407524 2.722361 11.324702 0.028406 65 O 7.894953 7.169070 3.302301 -0.792358 49.213826 0.74147983E+03 0.19235692E+05 10.664740 8.406925 0.228126 2.083468 0.996952 30.587508 82.387111 0.660528 0.357443 -1.145020 -0.048883 -0.078197 0.016984 0.093770 0.006635 -0.009824 0.004188 0.062998 0.013872 -0.035200 0.002205 0.032995 12.799682 8.979364 -3.926994 -2.830698 17.549032 7.239578 11.870648 -0.002531 66 O 7.840406 4.087609 4.131954 -0.463303 24.843337 0.41484417E+03 0.93642611E+04 6.604127 6.160099 0.352548 2.173987 0.998382 26.309524 67.424985 0.791035 0.343022 -1.149875 0.118860 0.066871 -0.075025 0.155653 -0.010269 -0.100627 -0.044809 0.234435 -0.297039 -0.156423 -0.044184 0.200607 6.792183 8.583072 0.465668 -2.038102 6.055218 -0.873600 5.738258 0.002625 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 6.000653 The total net atomic charge of the unit cell is 0.000002 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= 59834 The rms potential error without charges in kcal/mol is= 8.62217 The rms potential error with partial charges in kcal/mol is= 3.06619 The RRMSE value at monopole order= 0.35562 The rms potential error with partial charges and cloud penetration in kcal/mol is= 3.07586 The RRMSE value at monopole order with cloud penetration is= 0.35674 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.67431 The RRMSE value at dipole order= 0.07821 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.66870 The RRMSE value at dipole order with cloud penetration= 0.07756 ****************************************************** 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.