60 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 9.360000 0.000000 0.000000 }, { -3.442435 9.320608 0.000000 }, { -1.508955 -1.230934 11.216208 }] La 3.395429 8.852311 0.189666 1.903270 La 1.013181 -0.762637 11.026542 1.903268 H 3.228937 3.526706 10.830370 0.133018 H 5.657673 1.055849 8.740791 0.144078 H -2.644859 4.895170 9.367777 0.146748 H 5.522284 3.033645 6.405576 0.132408 H 5.405162 2.115935 4.278983 0.118368 H -0.353975 0.474229 4.774740 0.112941 H -0.213066 1.371679 6.899090 0.144970 H 1.179673 4.562968 0.385838 0.133018 H -1.249063 7.033825 2.475417 0.144078 H 7.053469 3.194504 1.848431 0.146748 H -1.113674 5.056029 4.810632 0.132408 H -0.996552 5.973739 6.937225 0.118369 H 4.762585 7.615445 6.441468 0.112941 H 4.621676 6.717995 4.317118 0.144971 C 4.669720 5.720461 10.884208 0.635149 C 4.933787 4.403876 10.217965 -0.009811 C 4.017534 3.380685 10.360411 -0.143586 C 4.271701 2.131631 9.800723 0.010594 C 3.286736 1.012755 10.008222 0.611097 C 5.452217 1.897608 9.079520 -0.232916 C 6.305523 2.989788 8.894453 0.284575 C 6.096267 4.208102 9.470966 -0.213500 C -1.997676 2.267284 6.857590 0.283489 C 6.218427 2.510352 6.078063 -0.233853 C 6.149955 1.954816 4.812875 -0.080481 C 7.171520 1.166535 4.335064 -0.047750 C 7.050149 0.501754 3.003701 0.577860 C -1.061192 0.975100 5.111226 -0.083255 C -0.969826 1.518273 6.378657 -0.206791 C -0.261110 2.369213 0.332000 0.635149 C -0.525177 3.685798 0.998243 -0.009811 C 0.391076 4.708989 0.855797 -0.143586 C 0.136909 5.958043 1.415485 0.010593 C 1.121874 7.076919 1.207986 0.611097 C -1.043607 6.192066 2.136688 -0.232916 C -1.896913 5.099886 2.321755 0.284575 C -1.687657 3.881572 1.745242 -0.213500 C 6.406286 5.822390 4.358618 0.283489 C -1.809817 5.579322 5.138145 -0.233852 C -1.741345 6.134858 6.403333 -0.080482 C -2.762910 6.923139 6.881144 -0.047750 C -2.641539 7.587920 8.212507 0.577860 C 5.469802 7.114574 6.104982 -0.083254 C 5.378436 6.571401 4.837551 -0.206792 O -3.799328 6.598708 10.881965 -0.641917 O 5.037210 7.098858 0.209743 -0.621912 O 2.057430 1.285971 9.888209 -0.553594 O 3.704965 -0.152283 10.339101 -0.688711 O -1.879963 2.815557 8.129508 -0.234477 O 6.005774 0.737437 2.291471 -0.646101 O 7.943924 -0.266848 2.567390 -0.599908 O 8.207938 1.490966 0.334243 -0.641917 O -0.628600 0.990816 11.006465 -0.621911 O 2.351180 6.803703 1.327999 -0.553595 O 0.703645 8.241957 0.877107 -0.688710 O 6.288573 5.274117 3.086700 -0.234476 O -1.597164 7.352237 8.924737 -0.646101 O -0.092879 -0.964086 8.648818 -0.599908 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 3.395429 8.852311 0.189666 1.903270 198.614282 0.53480167E+04 0.21406317E+06 24.345138 21.379243 1.471034 2.053075 0.999693 103.829101 285.285601 0.477456 0.320496 -1.249803 0.004410 0.015573 0.005255 0.017017 0.037258 0.028878 0.029341 -0.017477 0.300088 -0.088401 -0.025102 0.113502 27.444278 30.122303 1.794019 1.162304 31.614508 -0.251434 20.596023 0.000170 2 La 1.013181 -0.762637 11.026542 1.903268 198.614364 0.53480204E+04 0.21406336E+06 24.345143 21.379249 1.471034 2.053075 0.999693 103.829147 285.285756 0.477456 0.320496 -1.249803 -0.004411 -0.015571 -0.005256 0.017016 0.037260 0.028881 0.029339 -0.017476 0.300082 -0.088401 -0.025100 0.113501 27.444282 30.122310 1.794027 1.162304 31.614507 -0.251433 20.596030 0.000155 3 H 3.228937 3.526706 10.830370 0.133018 1.045354 0.77494612E+01 0.75803816E+02 1.729073 1.651153 -1.131116 2.356248 0.997087 3.488461 9.887643 0.474626 1.319273 -0.700508 -0.034134 0.006274 0.022428 0.041323 0.000787 -0.010729 -0.000225 0.015084 0.001387 -0.007940 -0.007235 0.015175 1.755232 2.094235 -0.064054 -0.341886 1.593757 0.124010 1.577705 0.000004 4 H 5.657673 1.055849 8.740791 0.144078 1.088125 0.83479049E+01 0.83066398E+02 1.779234 1.718358 -1.117889 2.372852 0.996616 3.419159 9.726915 0.464063 1.326420 -0.700607 0.009655 -0.034348 -0.011927 0.037620 -0.001935 -0.002129 0.010974 -0.006076 -0.037822 -0.017227 0.002734 0.014493 1.793396 1.566794 -0.138457 -0.163548 2.137196 0.235423 1.676199 0.000004 5 H -2.644859 4.895170 9.367777 0.146748 0.993255 0.73899648E+01 0.72514107E+02 1.764594 1.682929 -1.422115 2.229263 0.992637 3.731725 11.126004 0.434315 1.437212 -0.675458 0.023965 0.025560 -0.002877 0.035156 0.004252 -0.004084 -0.000063 0.009085 -0.022915 -0.008744 -0.002095 0.010839 1.801832 1.704363 0.401604 -0.118233 2.124755 -0.076983 1.576380 0.000000 6 H 5.522284 3.033645 6.405576 0.132408 1.107953 0.83880091E+01 0.82828709E+02 1.739187 1.673275 -0.936380 2.445423 0.998830 3.344122 9.206857 0.495538 1.251720 -0.717157 -0.031474 0.021957 0.005183 0.038724 -0.011322 0.005201 0.007624 0.020563 -0.011416 -0.018883 0.001536 0.017348 1.753334 1.786622 -0.344530 -0.279071 1.705490 0.210366 1.767890 0.000002 7 H 5.405162 2.115935 4.278983 0.118368 1.143923 0.85860701E+01 0.84600699E+02 1.717552 1.647573 -0.964371 2.425484 0.998372 3.312112 8.873759 0.524325 1.185566 -0.732801 -0.031652 0.009207 -0.021472 0.039340 -0.012465 0.003899 0.003386 0.019007 -0.010789 -0.015761 -0.001905 0.017666 1.721936 1.874583 -0.105178 0.377633 1.456031 -0.033010 1.835193 0.000004 8 H -0.353975 0.474229 4.774740 0.112941 1.205687 0.90267227E+01 0.90450143E+02 1.804262 1.706989 -1.112489 2.352775 0.996459 3.463601 9.490183 0.504968 1.210494 -0.725874 0.031313 -0.020725 -0.011987 0.039417 -0.008554 0.002222 0.005233 0.027520 -0.006971 -0.017184 -0.000206 0.017390 1.839401 1.939671 -0.477103 -0.221831 1.871346 0.225052 1.707188 0.000005 9 H -0.213066 1.371679 6.899090 0.144970 1.043053 0.74464436E+01 0.71427959E+02 1.675692 1.579395 -0.895668 2.476881 0.999104 3.216994 8.750629 0.508303 1.256215 -0.715979 0.029985 -0.009639 0.020688 0.037683 -0.009179 0.004971 0.007476 0.019433 0.005759 -0.018185 0.005351 0.012834 1.707534 1.948889 -0.215251 0.415758 1.455663 -0.076842 1.718051 0.000003 10 H 1.179673 4.562968 0.385838 0.133018 1.045350 0.77494223E+01 0.75803338E+02 1.729069 1.651150 -1.131110 2.356251 0.997087 3.488452 9.887610 0.474627 1.319273 -0.700508 0.034135 -0.006274 -0.022428 0.041323 0.000787 -0.010729 -0.000226 0.015084 0.001387 -0.007940 -0.007235 0.015174 1.755228 2.094229 -0.064054 -0.341885 1.593753 0.124009 1.577701 0.000004 11 H -1.249063 7.033825 2.475417 0.144078 1.088126 0.83479102E+01 0.83066465E+02 1.779235 1.718359 -1.117891 2.372851 0.996616 3.419160 9.726919 0.464063 1.326420 -0.700607 -0.009655 0.034348 0.011927 0.037620 -0.001935 -0.002129 0.010975 -0.006077 -0.037822 -0.017227 0.002734 0.014493 1.793397 1.566794 -0.138457 -0.163548 2.137197 0.235423 1.676200 0.000004 12 H 7.053469 3.194504 1.848431 0.146748 0.993256 0.73899697E+01 0.72514167E+02 1.764595 1.682930 -1.422117 2.229262 0.992637 3.731726 11.126008 0.434315 1.437212 -0.675458 -0.023965 -0.025560 0.002877 0.035156 0.004252 -0.004084 -0.000063 0.009085 -0.022915 -0.008744 -0.002095 0.010839 1.801833 1.704363 0.401604 -0.118233 2.124756 -0.076983 1.576380 0.000000 13 H -1.113674 5.056029 4.810632 0.132408 1.107953 0.83880080E+01 0.82828698E+02 1.739187 1.673275 -0.936380 2.445423 0.998830 3.344121 9.206855 0.495538 1.251720 -0.717157 0.031474 -0.021957 -0.005183 0.038724 -0.011322 0.005201 0.007624 0.020563 -0.011417 -0.018883 0.001536 0.017348 1.753334 1.786622 -0.344530 -0.279071 1.705490 0.210366 1.767890 0.000002 14 H -0.996552 5.973739 6.937225 0.118369 1.143923 0.85860700E+01 0.84600706E+02 1.717552 1.647573 -0.964368 2.425486 0.998372 3.312113 8.873765 0.524325 1.185567 -0.732801 0.031652 -0.009206 0.021472 0.039340 -0.012465 0.003899 0.003386 0.019007 -0.010789 -0.015761 -0.001905 0.017666 1.721936 1.874583 -0.105178 0.377633 1.456032 -0.033010 1.835193 0.000004 15 H 4.762585 7.615445 6.441468 0.112941 1.205689 0.90267426E+01 0.90450397E+02 1.804265 1.706991 -1.112491 2.352774 0.996459 3.463604 9.490196 0.504968 1.210495 -0.725873 -0.031313 0.020725 0.011987 0.039417 -0.008554 0.002222 0.005233 0.027520 -0.006971 -0.017184 -0.000206 0.017390 1.839404 1.939674 -0.477104 -0.221831 1.871348 0.225052 1.707190 0.000005 16 H 4.621676 6.717995 4.317118 0.144971 1.043053 0.74464452E+01 0.71427972E+02 1.675691 1.579394 -0.895669 2.476880 0.999104 3.216995 8.750629 0.508304 1.256213 -0.715979 -0.029985 0.009639 -0.020688 0.037683 -0.009179 0.004971 0.007476 0.019433 0.005759 -0.018185 0.005351 0.012834 1.707533 1.948888 -0.215250 0.415757 1.455662 -0.076842 1.718050 0.000003 17 C 4.669720 5.720461 10.884208 0.635149 23.134894 0.24602280E+03 0.50976143E+04 7.566589 5.631834 -0.177158 2.001479 0.999150 22.396978 63.693432 0.611447 0.483455 -1.008931 -0.004538 0.057289 0.051321 0.077049 0.000733 0.019130 -0.064524 0.025528 0.249310 -0.081041 -0.029812 0.110853 8.883142 9.240998 -0.103189 -2.063776 11.301977 2.375301 6.106451 -0.000002 18 C 4.933787 4.403876 10.217965 -0.009811 35.962281 0.44553745E+03 0.10503222E+05 9.522385 7.067939 -0.134866 1.962024 0.999078 27.559136 78.461439 0.617924 0.420468 -1.065241 0.023538 -0.046673 -0.024511 0.057734 0.010509 -0.007187 -0.010867 0.030501 -0.005192 -0.021569 -0.002103 0.023672 11.494949 9.824953 0.138080 -3.096612 16.057992 3.827245 8.601902 -0.000002 19 C 4.017534 3.380685 10.360411 -0.143586 33.822582 0.45940767E+03 0.11021496E+05 9.261240 7.299827 -0.153945 1.919493 0.999301 30.455235 90.327560 0.586956 0.434969 -1.045902 0.017675 -0.005894 -0.003730 0.019002 -0.016922 0.001137 -0.012889 0.049648 0.112157 -0.050379 0.010535 0.039844 10.480010 9.567570 2.273358 -1.570209 15.273622 2.199966 6.598837 0.000008 20 C 4.271701 2.131631 9.800723 0.010594 36.440776 0.43488043E+03 0.10157332E+05 9.534598 6.941740 -0.050587 1.995196 0.999143 26.927456 75.509011 0.631100 0.415526 -1.071844 0.034277 0.032827 -0.011158 0.048755 -0.017079 0.014207 -0.003304 0.017788 0.013920 -0.022504 -0.003577 0.026081 11.578438 12.756624 4.320291 -3.070144 14.856424 0.645436 7.122267 0.000001 21 C 3.286736 1.012755 10.008222 0.611097 24.595320 0.25495421E+03 0.52930965E+04 7.782423 5.652474 -0.017221 2.054197 0.999556 22.099586 61.498799 0.627787 0.469944 -1.023186 -0.028523 -0.060478 -0.011211 0.067800 -0.029987 -0.005750 0.063463 -0.028991 0.348803 -0.096409 -0.043106 0.139515 9.381761 12.069971 2.914724 0.155400 11.366275 -1.624052 4.709038 0.000005 22 C 5.452217 1.897608 9.079520 -0.232916 33.635114 0.50232620E+03 0.12287480E+05 9.121555 7.549869 -0.086905 1.932317 0.998736 31.412502 93.186969 0.588444 0.425524 -1.054719 -0.021163 -0.020245 0.012272 0.031754 -0.034896 0.028624 0.013438 -0.001137 0.032246 -0.054247 0.017247 0.037000 10.023756 11.170298 1.607782 -4.180428 10.301386 0.016825 8.599583 0.000001 23 C 6.305523 2.989788 8.894453 0.284575 31.083122 0.36671525E+03 0.82780687E+04 8.889122 6.605313 -0.083408 2.001612 0.999699 25.030149 70.949530 0.608159 0.446158 -1.044018 0.063422 -0.011880 -0.027224 0.070033 -0.005879 -0.026046 0.004525 0.058924 -0.025423 -0.026390 -0.020465 0.046855 10.701363 9.108208 -0.288468 -4.767900 11.505319 3.127512 11.490563 -0.000001 24 C 6.096267 4.208102 9.470966 -0.213500 35.329887 0.48946894E+03 0.11942631E+05 9.556551 7.537063 -0.274170 1.881904 0.997999 31.252775 93.796332 0.576794 0.435222 -1.044665 -0.015606 0.022321 0.028968 0.039761 0.010668 0.020727 -0.029624 0.041536 0.019682 -0.048294 0.012512 0.035782 10.974451 9.290315 -0.663544 -3.717304 13.533674 3.662250 10.099364 -0.000000 25 C -1.997676 2.267284 6.857590 0.283489 30.599951 0.36042758E+03 0.80789186E+04 8.712284 6.497769 0.010172 2.026709 0.999766 24.868080 69.617487 0.622055 0.439280 -1.050950 0.015438 0.028882 0.061075 0.069301 0.003915 0.010757 0.025742 -0.005000 0.134276 -0.028887 -0.026502 0.055390 10.396535 8.792760 -3.204539 -1.932132 7.545225 3.815848 14.851621 0.000002 26 C 6.218427 2.510352 6.078063 -0.233853 33.354982 0.48181202E+03 0.11628768E+05 8.953458 7.306142 0.039647 1.972411 0.999722 30.960578 90.349307 0.610830 0.415461 -1.064214 -0.017812 0.000488 -0.044752 0.048169 -0.029104 -0.008639 0.006592 0.014414 -0.059353 -0.021712 -0.020081 0.041793 9.849597 7.528860 -1.811180 0.061265 7.199993 2.976772 14.819936 0.000000 27 C 6.149955 1.954816 4.812875 -0.080481 30.946151 0.41282062E+03 0.96198559E+04 8.644016 6.858944 -0.046055 1.960410 0.999622 29.165460 84.597679 0.615056 0.427351 -1.053017 0.017846 0.011184 0.021623 0.030185 -0.004118 0.010161 -0.008703 0.011093 -0.050127 -0.021931 0.002283 0.019648 9.575775 7.590313 -2.038613 -0.233829 7.579238 3.578218 13.557774 0.000004 28 C 7.171520 1.166535 4.335064 -0.047750 35.696213 0.44103341E+03 0.10339056E+05 9.375593 6.973427 0.055444 2.022941 0.999418 27.421335 77.078654 0.631894 0.413478 -1.072985 -0.001381 0.016390 0.038361 0.041738 -0.011134 0.006923 0.000730 0.000751 -0.002600 -0.013182 0.000048 0.013134 11.033924 8.454804 -2.089936 1.127912 8.303874 4.381066 16.343094 0.000005 29 C 7.050149 0.501754 3.003701 0.577860 23.560731 0.26807028E+03 0.56509564E+04 7.588018 5.807387 -0.067612 2.021946 0.999675 23.029351 65.152096 0.615870 0.471785 -1.019415 -0.014796 -0.028859 -0.041794 0.052901 0.042848 -0.028391 -0.070807 -0.030796 -0.168949 -0.093355 -0.014437 0.107792 8.779830 6.954385 -1.263582 1.098595 7.049378 3.171572 12.335726 0.000001 30 C -1.061192 0.975100 5.111226 -0.083255 31.123512 0.41619145E+03 0.97135245E+04 8.652006 6.868367 -0.050034 1.956912 0.999619 29.215108 84.676139 0.617415 0.425055 -1.054937 -0.015283 0.008577 0.030152 0.034875 -0.008743 -0.007849 -0.003169 0.007704 -0.041794 -0.017786 0.000454 0.017333 9.609556 8.241104 -2.212002 1.268226 7.284403 2.613688 13.303162 0.000002 31 C -0.969826 1.518273 6.378657 -0.206791 33.679925 0.43002650E+03 0.10087676E+05 9.006373 6.894873 0.104625 2.006421 0.999498 29.705209 85.451720 0.629827 0.414561 -1.064827 0.014743 -0.029128 -0.025073 0.041164 0.002041 0.027096 -0.005272 0.003870 0.005694 -0.026774 -0.001943 0.028716 10.285554 9.420934 -3.278932 -0.472421 8.156064 3.464813 13.279665 0.000002 32 C -0.261110 2.369213 0.332000 0.635149 23.134900 0.24602288E+03 0.50976162E+04 7.566589 5.631834 -0.177159 2.001479 0.999150 22.396978 63.693422 0.611447 0.483454 -1.008931 0.004538 -0.057289 -0.051321 0.077049 0.000733 0.019130 -0.064524 0.025528 0.249309 -0.081041 -0.029812 0.110853 8.883142 9.240998 -0.103189 -2.063776 11.301976 2.375300 6.106451 -0.000002 33 C -0.525177 3.685798 0.998243 -0.009811 35.962264 0.44553727E+03 0.10503216E+05 9.522379 7.067936 -0.134864 1.962024 0.999078 27.559130 78.461395 0.617925 0.420467 -1.065241 -0.023538 0.046673 0.024511 0.057734 0.010509 -0.007187 -0.010867 0.030502 -0.005194 -0.021569 -0.002103 0.023673 11.494941 9.824945 0.138081 -3.096608 16.057981 3.827242 8.601896 -0.000003 34 C 0.391076 4.708989 0.855797 -0.143586 33.822561 0.45940738E+03 0.11021487E+05 9.261234 7.299823 -0.153942 1.919494 0.999301 30.455218 90.327474 0.586956 0.434969 -1.045902 -0.017675 0.005894 0.003730 0.019001 -0.016923 0.001138 -0.012890 0.049648 0.112156 -0.050379 0.010535 0.039844 10.480002 9.567563 2.273358 -1.570207 15.273611 2.199963 6.598832 0.000009 35 C 0.136909 5.958043 1.415485 0.010593 36.440784 0.43488056E+03 0.10157336E+05 9.534598 6.941740 -0.050588 1.995195 0.999143 26.927461 75.509019 0.631100 0.415526 -1.071844 -0.034277 -0.032827 0.011157 0.048755 -0.017080 0.014207 -0.003304 0.017788 0.013917 -0.022504 -0.003578 0.026081 11.578439 12.756628 4.320294 -3.070145 14.856421 0.645435 7.122267 0.000000 36 C 1.121874 7.076919 1.207986 0.611097 24.595321 0.25495420E+03 0.52930963E+04 7.782425 5.652474 -0.017221 2.054197 0.999556 22.099587 61.498810 0.627787 0.469944 -1.023186 0.028523 0.060478 0.011211 0.067800 -0.029987 -0.005750 0.063463 -0.028992 0.348802 -0.096409 -0.043106 0.139515 9.381763 12.069976 2.914725 0.155399 11.366275 -1.624052 4.709038 0.000005 37 C -1.043607 6.192066 2.136688 -0.232916 33.635132 0.50232653E+03 0.12287490E+05 9.121557 7.549871 -0.086907 1.932316 0.998736 31.412515 93.187015 0.588444 0.425524 -1.054719 0.021162 0.020245 -0.012272 0.031754 -0.034896 0.028623 0.013438 -0.001137 0.032245 -0.054247 0.017247 0.037000 10.023759 11.170303 1.607784 -4.180430 10.301388 0.016824 8.599585 0.000001 38 C -1.896913 5.099886 2.321755 0.284575 31.083120 0.36671522E+03 0.82780682E+04 8.889122 6.605314 -0.083410 2.001611 0.999699 25.030149 70.949538 0.608159 0.446159 -1.044018 -0.063422 0.011879 0.027224 0.070033 -0.005879 -0.026046 0.004524 0.058924 -0.025423 -0.026389 -0.020466 0.046855 10.701364 9.108208 -0.288466 -4.767899 11.505321 3.127511 11.490563 -0.000000 39 C -1.687657 3.881572 1.745242 -0.213500 35.329888 0.48946899E+03 0.11942633E+05 9.556551 7.537064 -0.274171 1.881904 0.997999 31.252777 93.796340 0.576794 0.435222 -1.044665 0.015606 -0.022321 -0.028968 0.039761 0.010668 0.020728 -0.029624 0.041537 0.019682 -0.048294 0.012512 0.035782 10.974451 9.290314 -0.663543 -3.717302 13.533676 3.662250 10.099363 -0.000001 40 C 6.406286 5.822390 4.358618 0.283489 30.599962 0.36042773E+03 0.80789227E+04 8.712284 6.497768 0.010172 2.026709 0.999766 24.868086 69.617495 0.622056 0.439280 -1.050950 -0.015439 -0.028882 -0.061075 0.069301 0.003915 0.010757 0.025743 -0.004999 0.134275 -0.028888 -0.026502 0.055390 10.396535 8.792759 -3.204539 -1.932132 7.545224 3.815848 14.851621 -0.000000 41 C -1.809817 5.579322 5.138145 -0.233852 33.354962 0.48181164E+03 0.11628756E+05 8.953454 7.306139 0.039648 1.972412 0.999722 30.960565 90.349254 0.610830 0.415461 -1.064215 0.017812 -0.000488 0.044753 0.048169 -0.029104 -0.008639 0.006592 0.014414 -0.059353 -0.021712 -0.020080 0.041793 9.849592 7.528857 -1.811179 0.061265 7.199990 2.976770 14.819928 -0.000001 42 C -1.741345 6.134858 6.403333 -0.080482 30.946170 0.41282094E+03 0.96198655E+04 8.644022 6.858949 -0.046056 1.960410 0.999622 29.165470 84.597735 0.615055 0.427351 -1.053017 -0.017847 -0.011184 -0.021623 0.030185 -0.004117 0.010161 -0.008703 0.011093 -0.050127 -0.021931 0.002283 0.019648 9.575782 7.590318 -2.038615 -0.233830 7.579243 3.578221 13.557785 0.000005 43 C -2.762910 6.923139 6.881144 -0.047750 35.696218 0.44103350E+03 0.10339058E+05 9.375592 6.973427 0.055445 2.022941 0.999418 27.421338 77.078658 0.631894 0.413478 -1.072985 0.001381 -0.016391 -0.038361 0.041738 -0.011134 0.006923 0.000730 0.000751 -0.002600 -0.013182 0.000048 0.013134 11.033923 8.454804 -2.089936 1.127913 8.303873 4.381065 16.343093 0.000006 44 C -2.641539 7.587920 8.212507 0.577860 23.560733 0.26807030E+03 0.56509569E+04 7.588017 5.807386 -0.067612 2.021946 0.999675 23.029353 65.152097 0.615870 0.471785 -1.019415 0.014796 0.028858 0.041794 0.052901 0.042848 -0.028391 -0.070807 -0.030796 -0.168949 -0.093355 -0.014437 0.107792 8.779828 6.954384 -1.263582 1.098595 7.049377 3.171571 12.335724 0.000001 45 C 5.469802 7.114574 6.104982 -0.083254 31.123486 0.41619097E+03 0.97135106E+04 8.652000 6.868362 -0.050034 1.956912 0.999619 29.215094 84.676085 0.617416 0.425055 -1.054937 0.015283 -0.008577 -0.030152 0.034875 -0.008743 -0.007849 -0.003169 0.007703 -0.041795 -0.017786 0.000454 0.017332 9.609550 8.241101 -2.212002 1.268224 7.284398 2.613686 13.303150 -0.000001 46 C 5.378436 6.571401 4.837551 -0.206792 33.679956 0.43002696E+03 0.10087690E+05 9.006382 6.894880 0.104621 2.006419 0.999498 29.705223 85.451796 0.629827 0.414562 -1.064827 -0.014743 0.029128 0.025073 0.041163 0.002041 0.027096 -0.005272 0.003869 0.005693 -0.026774 -0.001942 0.028716 10.285565 9.420942 -3.278936 -0.472424 8.156073 3.464817 13.279680 0.000003 47 O -3.799328 6.598708 10.881965 -0.641917 44.847938 0.70621609E+03 0.18192915E+05 10.072723 8.328233 0.015587 2.029394 0.995785 29.615653 80.844999 0.645568 0.368298 -1.130624 -0.034075 -0.074863 -0.026718 0.086484 0.039278 0.023995 -0.043562 0.022416 0.134197 -0.082355 0.017601 0.064754 11.307211 11.495522 5.563572 -0.632170 15.115874 -0.452880 7.310236 -0.000007 48 O 5.037210 7.098858 0.209743 -0.621912 43.004307 0.61207166E+03 0.15173799E+05 9.755106 7.661754 0.270469 2.128573 0.995265 28.463085 75.571446 0.686956 0.359654 -1.140343 0.064185 -0.067624 0.062575 0.112287 -0.015745 -0.023706 -0.035999 0.080450 0.111705 -0.076115 0.017598 0.058517 11.404833 16.307500 -4.369299 -4.478123 9.722710 2.143064 8.184289 -0.000004 49 O 2.057430 1.285971 9.888209 -0.553594 32.245345 0.45933962E+03 0.10575659E+05 7.934873 6.528910 0.746694 2.299617 0.998285 26.739246 67.929397 0.764458 0.348000 -1.152295 0.007337 0.034295 -0.046218 0.058018 -0.030288 0.014049 0.044209 0.130580 0.088033 -0.102809 0.044292 0.058517 9.052727 15.322425 0.914778 0.699850 6.685980 -0.231070 5.149775 -0.000000 50 O 3.704965 -0.152283 10.339101 -0.688711 43.497296 0.67888233E+03 0.17277420E+05 9.784805 8.065911 0.214866 2.081903 0.996342 29.954247 80.668048 0.669697 0.359372 -1.140188 -0.022282 0.056695 -0.053183 0.080866 -0.031535 0.005457 0.004398 -0.105389 0.180808 -0.091816 0.031013 0.060804 11.036478 9.775416 -0.659500 1.717601 15.730615 -3.457454 7.603402 -0.000006 51 O -1.879963 2.815557 8.129508 -0.234477 27.705839 0.32593662E+03 0.69080024E+04 7.368441 5.541459 0.515766 2.297567 0.999070 22.626059 55.689555 0.817976 0.353302 -1.144526 -0.121265 -0.043177 -0.047655 0.137260 -0.035165 -0.084937 0.076034 0.057542 0.247466 -0.101446 -0.060833 0.162279 9.004802 7.213099 -1.352858 -3.806903 5.757466 3.244534 14.043839 0.000001 52 O 6.005774 0.737437 2.291471 -0.646101 36.130071 0.60061701E+03 0.14829712E+05 8.620227 7.558229 0.384862 2.141106 0.997468 29.278377 77.750855 0.695500 0.356676 -1.141942 0.009641 0.010139 0.059895 0.061508 0.031882 0.043011 -0.050972 0.011819 -0.027966 -0.085870 0.037076 0.048795 9.375024 10.000067 0.524305 3.979585 6.923210 0.659900 11.201794 0.000001 53 O 7.943924 -0.266848 2.567390 -0.599908 34.409036 0.56147985E+03 0.13626534E+05 8.324720 7.313660 0.563342 2.214644 0.998048 28.323759 74.476353 0.706461 0.357245 -1.141929 -0.007239 0.005204 0.047887 0.048710 -0.011493 -0.060680 -0.011878 -0.072502 -0.123906 -0.092294 0.033493 0.058801 8.983660 8.196646 -3.207825 -1.503100 9.521226 2.206398 9.233108 -0.000001 54 O 8.207938 1.490966 0.334243 -0.641917 44.847963 0.70621662E+03 0.18192932E+05 10.072726 8.328236 0.015587 2.029394 0.995785 29.615665 80.845040 0.645568 0.368298 -1.130624 0.034076 0.074863 0.026718 0.086484 0.039278 0.023995 -0.043562 0.022417 0.134198 -0.082354 0.017601 0.064754 11.307214 11.495522 5.563573 -0.632169 15.115882 -0.452879 7.310238 -0.000007 55 O -0.628600 0.990816 11.006465 -0.621911 43.004181 0.61206961E+03 0.15173734E+05 9.755083 7.661737 0.270474 2.128575 0.995265 28.463053 75.571299 0.686957 0.359654 -1.140343 -0.064185 0.067624 -0.062575 0.112287 -0.015744 -0.023706 -0.035999 0.080450 0.111706 -0.076115 0.017597 0.058517 11.404803 16.307457 -4.369282 -4.478110 9.722682 2.143055 8.184270 -0.000003 56 O 2.351180 6.803703 1.327999 -0.553595 32.245411 0.45934070E+03 0.10575690E+05 7.934885 6.528919 0.746689 2.299615 0.998285 26.739268 67.929485 0.764458 0.348000 -1.152295 -0.007337 -0.034295 0.046218 0.058018 -0.030288 0.014049 0.044209 0.130580 0.088032 -0.102808 0.044292 0.058517 9.052742 15.322454 0.914781 0.699850 6.685990 -0.231071 5.149782 0.000001 57 O 0.703645 8.241957 0.877107 -0.688710 43.497257 0.67888159E+03 0.17277396E+05 9.784799 8.065907 0.214867 2.081904 0.996342 29.954232 80.667994 0.669697 0.359372 -1.140188 0.022282 -0.056694 0.053183 0.080865 -0.031535 0.005456 0.004398 -0.105389 0.180809 -0.091817 0.031013 0.060804 11.036470 9.775410 -0.659501 1.717600 15.730603 -3.457452 7.603398 -0.000007 58 O 6.288573 5.274117 3.086700 -0.234476 27.705835 0.32593657E+03 0.69080013E+04 7.368440 5.541459 0.515766 2.297567 0.999070 22.626059 55.689552 0.817976 0.353302 -1.144526 0.121264 0.043177 0.047654 0.137260 -0.035165 -0.084937 0.076034 0.057542 0.247467 -0.101446 -0.060833 0.162279 9.004800 7.213098 -1.352858 -3.806902 5.757465 3.244534 14.043837 0.000003 59 O -1.597164 7.352237 8.924737 -0.646101 36.130108 0.60061778E+03 0.14829736E+05 8.620235 7.558235 0.384861 2.141106 0.997468 29.278387 77.750905 0.695500 0.356676 -1.141942 -0.009642 -0.010139 -0.059895 0.061508 0.031882 0.043011 -0.050972 0.011818 -0.027967 -0.085870 0.037076 0.048795 9.375033 10.000076 0.524306 3.979589 6.923216 0.659902 11.201805 0.000001 60 O -0.092879 -0.964086 8.648818 -0.599908 34.409014 0.56147940E+03 0.13626520E+05 8.324716 7.313657 0.563342 2.214644 0.998048 28.323748 74.476316 0.706461 0.357245 -1.141929 0.007239 -0.005204 -0.047887 0.048710 -0.011493 -0.060681 -0.011878 -0.072502 -0.123905 -0.092294 0.033493 0.058801 8.983656 8.196644 -3.207824 -1.503099 9.521221 2.206396 9.233103 0.000000 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 0.000386 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= 30906 The rms potential error without charges in kcal/mol is= 8.07537 The rms potential error with partial charges in kcal/mol is= 1.87970 The RRMSE value at monopole order= 0.23277 The rms potential error with partial charges and cloud penetration in kcal/mol is= 1.89109 The RRMSE value at monopole order with cloud penetration is= 0.23418 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.45933 The RRMSE value at dipole order= 0.05688 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.44779 The RRMSE value at dipole order with cloud penetration= 0.05545 ****************************************************** 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.