56 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 10.515200 0.000000 0.000000 }, { -1.292642 11.030316 0.000000 }, { -4.296343 -3.582885 11.445601 }] Sm 7.489172 3.847270 3.644852 2.067514 Sm -2.562957 3.600161 7.800749 2.067515 H -3.534036 7.141035 8.069149 0.397197 H 3.883600 4.022674 8.506371 0.404519 H 8.273176 0.728615 0.523064 0.406171 H 7.920895 8.182346 3.861746 0.144861 H 4.108354 3.566008 4.112404 0.140195 H 3.930522 1.389795 1.296787 0.152445 H 8.460251 0.306396 3.376452 0.397197 H 1.042615 3.424757 2.939230 0.404519 H -3.346961 6.718816 10.922537 0.406171 H -2.994680 -0.734915 7.583855 0.144861 H 0.817861 3.881423 7.333197 0.140195 H 0.995693 6.057636 10.148814 0.152445 C -3.601306 8.538049 6.929167 0.319193 C -3.084004 7.888638 5.797197 -0.162490 C -2.935786 8.612795 4.611433 -0.219250 C -2.730825 6.432749 5.810932 0.691498 C 2.801903 3.870429 7.068803 0.322726 C 3.809947 3.780061 6.092493 -0.151551 C 3.444278 3.630896 4.761370 -0.212076 C 5.238372 3.848154 6.459897 0.675721 C 6.652567 0.106342 0.054939 0.308643 C 5.852870 0.939321 0.840107 -0.148951 C 4.460506 0.829972 0.777156 -0.211545 C 6.457488 1.967391 1.742020 0.611052 C 8.527521 -1.090618 4.516434 0.319196 C 8.010219 -0.441207 5.648404 -0.162491 C -2.653199 -1.165364 6.834168 -0.219247 C 7.657040 1.014682 5.634669 0.691498 C 2.124312 3.577002 4.376798 0.322725 C 1.116268 3.667370 5.353108 -0.151551 C 1.481937 3.816535 6.684231 -0.212077 C -0.312157 3.599277 4.985704 0.675721 C -1.726352 7.341089 11.390662 0.308642 C -0.926655 6.508110 10.605494 -0.148951 C 0.465709 6.617459 10.668445 -0.211545 C -1.531273 5.480040 9.703581 0.611052 O -2.454498 5.890283 4.717877 -0.705129 O -2.761622 5.846294 6.930311 -0.649270 O -3.774365 7.922819 8.126377 -0.495802 O 6.120506 3.851201 5.576297 -0.727925 O 5.546951 3.896485 7.690299 -0.646916 O 3.071374 4.020255 8.390770 -0.494630 O 7.702755 2.155124 1.723708 -0.659500 O 5.704924 2.642685 2.488274 -0.659220 O 8.002634 0.129695 0.033192 -0.497481 O 7.380713 1.557148 6.727724 -0.705129 O 7.687837 1.601137 4.515290 -0.649270 O 8.700580 -0.475388 3.319224 -0.495802 O -1.194291 3.596230 5.869304 -0.727925 O -0.620736 3.550946 3.755302 -0.646916 O 1.854841 3.427176 3.054831 -0.494630 O -2.776540 5.292307 9.721893 -0.659500 O -0.778709 4.804746 8.957327 -0.659220 O 1.219924 10.900621 -0.033192 -0.497480 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 7.489172 3.847270 3.644852 2.067514 119.835683 0.26433368E+04 0.87149704E+05 16.006539 13.686772 2.443169 2.458810 0.999742 80.056311 188.366028 0.699056 0.265755 -1.333223 0.005924 0.005826 0.018204 0.020011 -0.037819 -0.067633 -0.151119 -0.056897 0.065846 -0.173226 -0.000026 0.173253 19.097143 17.204462 2.613710 2.778942 22.451942 5.612787 17.635025 -0.000012 2 Sm -2.562957 3.600161 7.800749 2.067515 119.835683 0.26433368E+04 0.87149702E+05 16.006539 13.686772 2.443168 2.458810 0.999742 80.056310 188.366024 0.699056 0.265755 -1.333223 -0.005924 -0.005826 -0.018204 0.020011 -0.037819 -0.067633 -0.151119 -0.056897 0.065846 -0.173226 -0.000026 0.173253 19.097144 17.204462 2.613711 2.778943 22.451943 5.612789 17.635026 -0.000012 3 H -3.534036 7.141035 8.069149 0.397197 0.418924 0.23937218E+01 0.17871199E+02 1.023432 0.979687 -1.220196 2.448621 0.999987 2.336279 6.246895 0.545625 1.503599 -0.662222 0.003238 -0.019257 0.006590 0.020609 0.002064 -0.001084 -0.009690 -0.007243 0.015721 -0.007574 -0.005700 0.013274 1.049893 0.885651 -0.124397 0.017234 1.299574 -0.060756 0.964453 0.000000 4 H 3.883600 4.022674 8.506371 0.404519 0.451259 0.25489619E+01 0.19016455E+02 1.012966 0.963226 -1.204889 2.465011 0.999979 2.144219 5.431771 0.601472 1.364973 -0.689671 0.018466 0.003095 0.013079 0.022840 0.002170 0.010947 0.003899 0.008218 0.045928 -0.012400 -0.008534 0.020934 1.037457 1.327002 0.006013 0.074659 0.834155 0.016754 0.951214 -0.000002 5 H 8.273176 0.728615 0.523064 0.406171 0.450793 0.25842644E+01 0.19441347E+02 1.034763 0.988062 -1.210821 2.469087 0.999989 2.168220 5.604595 0.574717 1.416650 -0.679951 0.016694 0.013079 0.011939 0.024337 0.006292 0.004352 0.003291 0.027844 -0.029089 -0.012736 -0.008194 0.020930 1.057861 1.041453 0.121753 0.104574 1.056387 0.189774 1.075743 -0.000000 6 H 7.920895 8.182346 3.861746 0.144861 1.123920 0.83958080E+01 0.82648236E+02 1.735990 1.658300 -1.059370 2.398830 0.997638 3.265777 8.879695 0.506571 1.228273 -0.722968 0.016062 -0.012403 -0.030022 0.036237 -0.005795 -0.008348 -0.002113 0.001421 0.037940 -0.014178 -0.001711 0.015889 1.753117 1.476834 -0.200992 -0.232732 1.868912 0.222662 1.913603 -0.000006 7 H 4.108354 3.566008 4.112404 0.140195 1.119781 0.79454825E+01 0.78586761E+02 1.836068 1.685503 -1.392589 2.234311 0.993087 3.679556 10.653936 0.461856 1.340819 -0.694315 0.019060 -0.008503 -0.026415 0.033665 -0.001946 0.000485 0.000406 0.002005 0.028884 -0.007025 -0.002628 0.009653 1.933636 2.349166 -0.134847 -0.512277 1.445690 0.164093 2.006054 -0.000001 8 H 3.930522 1.389795 1.296787 0.152445 0.996226 0.70575487E+01 0.67184087E+02 1.655148 1.559475 -1.070391 2.402404 0.997377 3.282382 9.064551 0.497920 1.292214 -0.706831 -0.021504 0.021596 0.021167 0.037106 -0.002134 -0.002448 0.006087 0.010207 -0.006855 -0.009268 0.001008 0.008260 1.699426 1.674276 -0.225271 -0.218179 1.689713 0.422896 1.734290 -0.000001 9 H 8.460251 0.306396 3.376452 0.397197 0.418924 0.23937213E+01 0.17871195E+02 1.023432 0.979687 -1.220196 2.448621 0.999987 2.336279 6.246896 0.545624 1.503600 -0.662222 -0.003238 0.019257 -0.006590 0.020609 0.002064 -0.001084 -0.009690 -0.007243 0.015721 -0.007574 -0.005700 0.013274 1.049893 0.885651 -0.124397 0.017234 1.299574 -0.060756 0.964453 0.000000 10 H 1.042615 3.424757 2.939230 0.404519 0.451259 0.25489626E+01 0.19016461E+02 1.012966 0.963226 -1.204889 2.465011 0.999979 2.144219 5.431771 0.601472 1.364973 -0.689671 -0.018466 -0.003095 -0.013079 0.022840 0.002170 0.010947 0.003899 0.008218 0.045928 -0.012400 -0.008534 0.020934 1.037457 1.327002 0.006013 0.074659 0.834155 0.016754 0.951215 -0.000002 11 H -3.346961 6.718816 10.922537 0.406171 0.450793 0.25842640E+01 0.19441345E+02 1.034763 0.988062 -1.210821 2.469087 0.999989 2.168220 5.604596 0.574717 1.416651 -0.679951 -0.016694 -0.013079 -0.011939 0.024337 0.006292 0.004352 0.003291 0.027844 -0.029090 -0.012736 -0.008194 0.020930 1.057861 1.041453 0.121753 0.104574 1.056387 0.189774 1.075743 -0.000000 12 H -2.994680 -0.734915 7.583855 0.144861 1.123923 0.83958273E+01 0.82648464E+02 1.735991 1.658301 -1.059371 2.398829 0.997638 3.265780 8.879702 0.506571 1.228272 -0.722968 -0.016062 0.012403 0.030022 0.036237 -0.005795 -0.008348 -0.002113 0.001421 0.037940 -0.014178 -0.001711 0.015889 1.753118 1.476835 -0.200993 -0.232733 1.868913 0.222663 1.913605 -0.000006 13 H 0.817861 3.881423 7.333197 0.140195 1.119782 0.79454842E+01 0.78586783E+02 1.836068 1.685503 -1.392589 2.234312 0.993087 3.679557 10.653939 0.461856 1.340819 -0.694315 -0.019060 0.008503 0.026415 0.033665 -0.001946 0.000485 0.000406 0.002005 0.028884 -0.007025 -0.002628 0.009653 1.933637 2.349166 -0.134847 -0.512277 1.445690 0.164093 2.006054 -0.000001 14 H 0.995693 6.057636 10.148814 0.152445 0.996226 0.70575438E+01 0.67184028E+02 1.655147 1.559475 -1.070391 2.402404 0.997377 3.282381 9.064547 0.497920 1.292214 -0.706831 0.021504 -0.021596 -0.021167 0.037106 -0.002134 -0.002448 0.006087 0.010207 -0.006855 -0.009268 0.001008 0.008260 1.699425 1.674275 -0.225271 -0.218179 1.689712 0.422896 1.734289 -0.000001 15 C -3.601306 8.538049 6.929167 0.319193 29.889079 0.33194874E+03 0.72803417E+04 8.517500 6.196028 0.029234 2.033391 0.999375 24.234978 66.849830 0.643930 0.433698 -1.055574 -0.016733 -0.031627 0.089353 0.096251 -0.002461 -0.015648 -0.026037 -0.019310 0.119827 -0.036376 -0.016829 0.053205 10.358430 5.121434 -2.426212 -0.654671 15.885784 -2.596082 10.068072 -0.000002 16 C -3.084004 7.888638 5.797197 -0.162490 42.847748 0.49435590E+03 0.11880236E+05 10.459157 7.271792 0.096959 2.011542 0.999342 28.973287 81.461492 0.635399 0.401120 -1.085186 0.016889 0.033966 -0.051755 0.064168 0.002077 0.003413 -0.023070 0.012884 0.024867 -0.026532 0.002623 0.023909 13.636284 6.287370 -3.643960 -0.944767 23.575733 -2.240820 11.045751 -0.000003 17 C -2.935786 8.612795 4.611433 -0.219250 39.304102 0.46564023E+03 0.11172352E+05 10.104290 7.255489 -0.170897 1.904397 0.999160 30.989801 90.948006 0.602141 0.423949 -1.056059 0.012924 -0.036601 0.024876 0.046103 0.001873 -0.015235 -0.003940 0.065067 0.105882 -0.050384 0.006755 0.043629 12.543012 6.048904 -2.943837 -0.473168 20.962311 -4.103105 10.617820 -0.000012 18 C -2.730825 6.432749 5.810932 0.691498 21.695103 0.22868697E+03 0.46514011E+04 7.325016 5.445738 -0.194794 2.009090 0.999042 21.518846 60.578914 0.619242 0.486299 -1.007721 0.041597 -0.061333 -0.000486 0.074110 0.030486 0.001264 -0.007807 0.200848 -0.109593 -0.087901 -0.035314 0.123215 8.940651 4.661246 -2.034406 -0.331011 14.106301 -0.270084 8.054406 -0.000000 19 C 2.801903 3.870429 7.068803 0.322726 30.270790 0.33276824E+03 0.72969823E+04 8.594028 6.209925 0.044673 2.041611 0.999505 24.093655 66.280713 0.642751 0.434572 -1.055885 0.004539 0.018093 0.094733 0.096552 -0.004097 0.004614 0.015070 0.021381 0.152296 -0.039550 -0.013977 0.053526 10.447231 16.439512 0.060432 0.715149 4.499719 0.934062 10.402462 -0.000004 20 C 3.809947 3.780061 6.092493 -0.151551 42.088095 0.47284170E+03 0.11237554E+05 10.321526 7.103990 0.140689 2.033141 0.999430 28.448231 79.542762 0.643917 0.400240 -1.085778 -0.010578 -0.011889 -0.061035 0.063075 -0.003488 0.015511 0.007442 -0.030085 0.032866 -0.027875 0.007483 0.020393 13.466717 23.713032 0.346967 1.091506 5.351393 1.074522 11.335726 -0.000003 21 C 3.444278 3.630896 4.761370 -0.212076 39.071562 0.47262100E+03 0.11403936E+05 10.132663 7.359668 -0.236331 1.889660 0.998523 30.992720 91.785840 0.590649 0.429769 -1.050452 0.031586 -0.014061 0.031123 0.046519 -0.014029 -0.010754 0.008365 -0.080563 0.069292 -0.055301 0.017091 0.038210 12.282700 19.849174 0.088814 2.217945 5.385236 1.244811 11.613689 -0.000010 22 C 5.238372 3.848154 6.459897 0.675721 22.408993 0.23106524E+03 0.47165387E+04 7.497156 5.480860 -0.238879 1.992452 0.999203 21.758593 61.558576 0.615493 0.487522 -1.006108 0.059764 0.005699 0.007855 0.060546 -0.002662 -0.014597 0.011875 -0.223138 -0.090159 -0.099606 -0.027948 0.127554 9.284797 15.566829 0.354496 0.440486 4.446899 0.522691 7.840662 -0.000000 23 C 6.652567 0.106342 0.054939 0.308643 30.354961 0.34431088E+03 0.76312060E+04 8.630143 6.342579 -0.034881 2.009913 0.999550 24.645698 68.645588 0.630741 0.438139 -1.051454 0.096942 -0.007088 -0.006426 0.097413 0.000411 -0.000948 0.017481 0.078162 -0.089420 -0.044708 -0.009287 0.053996 10.245876 11.908288 1.474248 1.703293 8.912158 4.908772 9.917182 -0.000000 24 C 5.852870 0.939321 0.840107 -0.148951 42.432366 0.49194511E+03 0.11834292E+05 10.430323 7.305934 0.039575 1.997514 0.999259 28.973708 82.101446 0.625769 0.406880 -1.078910 -0.061654 0.000040 0.008167 0.062193 0.009520 -0.000585 -0.001057 0.036489 -0.019973 -0.017324 -0.006606 0.023930 13.191497 13.419774 2.519199 3.167249 12.264961 7.733410 13.889757 0.000000 25 C 4.460506 0.829972 0.777156 -0.211545 38.354349 0.47285372E+03 0.11386501E+05 9.953169 7.333746 -0.123779 1.924054 0.999161 30.789589 90.455961 0.596330 0.426536 -1.054696 0.034276 0.024174 0.024679 0.048665 -0.015396 -0.015421 -0.012536 0.037028 -0.005382 -0.033037 0.003925 0.029112 11.844072 13.626780 2.808772 3.302636 10.387213 5.789717 11.518224 -0.000005 26 C 6.457488 1.967391 1.742020 0.611052 24.787649 0.26069382E+03 0.54669284E+04 7.922775 5.759084 -0.187317 1.984147 0.999504 22.898633 64.988626 0.612190 0.477098 -1.014767 0.005220 0.017203 0.031413 0.036194 -0.037138 -0.010368 -0.104696 0.011026 0.073615 -0.115061 0.002751 0.112310 9.726270 9.503864 1.477673 1.660229 9.115287 5.233679 10.559660 0.000002 27 C 8.527521 -1.090618 4.516434 0.319196 29.889047 0.33194829E+03 0.72803296E+04 8.517494 6.196024 0.029234 2.033392 0.999375 24.234961 66.849774 0.643930 0.433698 -1.055574 0.016733 0.031627 -0.089353 0.096251 -0.002461 -0.015648 -0.026037 -0.019310 0.119827 -0.036376 -0.016829 0.053205 10.358423 5.121431 -2.426210 -0.654670 15.885773 -2.596080 10.068065 -0.000001 28 C 8.010219 -0.441207 5.648404 -0.162491 42.847791 0.49435645E+03 0.11880253E+05 10.459165 7.271797 0.096958 2.011542 0.999342 28.973302 81.461551 0.635398 0.401120 -1.085186 -0.016889 -0.033966 0.051755 0.064168 0.002077 0.003413 -0.023070 0.012884 0.024867 -0.026532 0.002623 0.023909 13.636296 6.287374 -3.643964 -0.944768 23.575756 -2.240821 11.045757 -0.000004 29 C -2.653199 -1.165364 6.834168 -0.219247 39.303987 0.46563868E+03 0.11172305E+05 10.104267 7.255474 -0.170894 1.904399 0.999160 30.989753 90.947802 0.602142 0.423949 -1.056059 -0.012924 0.036601 -0.024876 0.046103 0.001873 -0.015235 -0.003940 0.065067 0.105882 -0.050384 0.006755 0.043629 12.542981 6.048891 -2.943830 -0.473168 20.962254 -4.103091 10.617798 -0.000010 30 C 7.657040 1.014682 5.634669 0.691498 21.695105 0.22868700E+03 0.46514020E+04 7.325017 5.445739 -0.194795 2.009090 0.999042 21.518849 60.578930 0.619242 0.486299 -1.007721 -0.041597 0.061333 0.000486 0.074110 0.030486 0.001264 -0.007806 0.200848 -0.109594 -0.087901 -0.035314 0.123215 8.940652 4.661246 -2.034406 -0.331011 14.106303 -0.270083 8.054407 -0.000000 31 C 2.124312 3.577002 4.376798 0.322725 30.270802 0.33276839E+03 0.72969866E+04 8.594031 6.209927 0.044673 2.041611 0.999505 24.093661 66.280735 0.642751 0.434572 -1.055885 -0.004539 -0.018093 -0.094733 0.096552 -0.004096 0.004614 0.015070 0.021381 0.152296 -0.039550 -0.013977 0.053526 10.447234 16.439517 0.060432 0.715148 4.499720 0.934063 10.402464 -0.000003 32 C 1.116268 3.667370 5.353108 -0.151551 42.088092 0.47284166E+03 0.11237553E+05 10.321527 7.103990 0.140688 2.033140 0.999430 28.448230 79.542763 0.643917 0.400240 -1.085778 0.010578 0.011889 0.061035 0.063075 -0.003488 0.015511 0.007443 -0.030085 0.032866 -0.027875 0.007483 0.020393 13.466717 23.713032 0.346967 1.091506 5.351393 1.074522 11.335726 -0.000004 33 C 1.481937 3.816535 6.684231 -0.212077 39.071590 0.47262139E+03 0.11403948E+05 10.132669 7.359672 -0.236332 1.889659 0.998523 30.992733 91.785896 0.590649 0.429769 -1.050452 -0.031586 0.014062 -0.031123 0.046519 -0.014029 -0.010754 0.008365 -0.080563 0.069291 -0.055301 0.017091 0.038210 12.282707 19.849187 0.088814 2.217947 5.385239 1.244812 11.613696 -0.000010 34 C -0.312157 3.599277 4.985704 0.675721 22.408994 0.23106525E+03 0.47165389E+04 7.497157 5.480861 -0.238879 1.992452 0.999203 21.758594 61.558580 0.615493 0.487522 -1.006108 -0.059764 -0.005699 -0.007855 0.060546 -0.002662 -0.014597 0.011875 -0.223138 -0.090159 -0.099606 -0.027948 0.127554 9.284797 15.566830 0.354496 0.440487 4.446899 0.522691 7.840662 -0.000000 35 C -1.726352 7.341089 11.390662 0.308642 30.354970 0.34431098E+03 0.76312089E+04 8.630145 6.342580 -0.034881 2.009913 0.999550 24.645703 68.645611 0.630741 0.438139 -1.051454 -0.096942 0.007088 0.006426 0.097413 0.000411 -0.000948 0.017481 0.078162 -0.089421 -0.044708 -0.009287 0.053996 10.245879 11.908291 1.474248 1.703293 8.912161 4.908774 9.917185 -0.000000 36 C -0.926655 6.508110 10.605494 -0.148951 42.432384 0.49194530E+03 0.11834299E+05 10.430327 7.305937 0.039574 1.997513 0.999259 28.973714 82.101480 0.625769 0.406880 -1.078910 0.061654 -0.000040 -0.008167 0.062193 0.009520 -0.000585 -0.001057 0.036489 -0.019973 -0.017324 -0.006606 0.023930 13.191503 13.419779 2.519201 3.167250 12.264967 7.733414 13.889764 0.000001 37 C 0.465709 6.617459 10.668445 -0.211545 38.354357 0.47285386E+03 0.11386505E+05 9.953169 7.333747 -0.123780 1.924054 0.999161 30.789594 90.455976 0.596330 0.426536 -1.054696 -0.034276 -0.024174 -0.024680 0.048665 -0.015397 -0.015420 -0.012536 0.037029 -0.005382 -0.033037 0.003925 0.029112 11.844073 13.626782 2.808772 3.302637 10.387213 5.789716 11.518224 -0.000006 38 C -1.531273 5.480040 9.703581 0.611052 24.787653 0.26069386E+03 0.54669297E+04 7.922776 5.759085 -0.187317 1.984147 0.999504 22.898637 64.988648 0.612190 0.477098 -1.014767 -0.005220 -0.017203 -0.031413 0.036194 -0.037138 -0.010368 -0.104696 0.011026 0.073614 -0.115061 0.002751 0.112310 9.726272 9.503865 1.477673 1.660230 9.115289 5.233681 10.559663 0.000002 39 O -2.454498 5.890283 4.717877 -0.705129 40.096759 0.62421201E+03 0.15599756E+05 9.334165 7.742921 0.200185 2.068921 0.998049 30.140826 81.175296 0.680474 0.360171 -1.136367 0.072232 0.078426 0.079686 0.133109 0.019786 -0.010545 0.030061 0.118019 -0.088619 -0.071203 -0.006119 0.077321 10.814976 6.871089 -1.767687 -1.225925 15.334958 4.570862 10.238883 -0.000007 40 O -2.761622 5.846294 6.930311 -0.649270 41.378718 0.67583482E+03 0.17205381E+05 9.599613 8.147781 0.009672 2.033367 0.996528 29.299472 79.290913 0.653150 0.368357 -1.131533 0.010879 0.063011 -0.025792 0.068949 0.027792 0.004357 -0.012026 0.151895 0.047582 -0.090300 0.017272 0.073028 10.885055 6.695393 -1.152712 1.066901 13.725904 -3.730685 12.233867 0.000003 41 O -3.774365 7.922819 8.126377 -0.495802 23.798424 0.33185644E+03 0.71057345E+04 6.539572 5.550494 0.346963 2.205591 0.998767 24.836243 62.601968 0.821681 0.348132 -1.142197 0.013015 0.053809 -0.082600 0.099437 -0.015893 0.001341 -0.099830 -0.154934 0.044915 -0.088408 -0.058400 0.146808 7.211051 4.348609 -0.757885 0.079547 8.503904 -2.975444 8.780641 -0.000004 42 O 6.120506 3.851201 5.576297 -0.727925 50.968107 0.80771456E+03 0.21571640E+05 11.094401 8.961830 -0.118012 1.950187 0.997458 31.851334 89.252255 0.615055 0.372878 -1.124335 -0.087238 -0.011998 0.052369 0.102454 0.008902 -0.044135 0.011973 -0.157595 -0.170037 -0.098881 -0.009347 0.108228 13.294627 20.330183 -0.372659 -5.229270 8.667435 1.034193 10.886264 0.000002 43 O 5.546951 3.896485 7.690299 -0.646916 33.540750 0.53362741E+03 0.12795774E+05 8.213339 7.108893 0.457823 2.183173 0.998042 28.364377 74.304193 0.719251 0.355138 -1.142826 -0.069365 0.033971 -0.014458 0.078578 -0.002925 0.006148 0.019413 -0.115331 0.139804 -0.081393 0.020483 0.060911 9.036641 10.999996 0.531258 2.018314 5.689923 0.781938 10.420004 -0.000006 44 O 3.071374 4.020255 8.390770 -0.494630 20.882629 0.28826823E+03 0.59477262E+04 5.878155 5.098788 0.558321 2.279276 0.999391 24.265203 59.671610 0.877776 0.338196 -1.152660 -0.033669 0.003988 -0.096684 0.102456 0.008614 0.106294 0.031971 0.132475 0.203822 -0.107563 -0.053768 0.161331 6.234529 6.818867 0.017628 1.021707 3.793418 0.685713 8.091301 -0.000013 45 O 7.702755 2.155124 1.723708 -0.659500 34.522576 0.53792897E+03 0.12954049E+05 8.410661 7.160014 0.453857 2.169538 0.996991 29.047174 76.819707 0.711691 0.357383 -1.138454 0.000586 -0.083968 -0.037976 0.092158 -0.012458 0.003630 -0.062746 0.136459 -0.033609 -0.105115 0.028723 0.076392 9.383632 12.013560 1.814339 1.672422 7.421197 1.772402 8.716138 -0.000006 46 O 5.704924 2.642685 2.488274 -0.659220 37.797628 0.55567486E+03 0.13481384E+05 8.966254 7.281642 0.455123 2.169120 0.997434 29.058429 76.967524 0.705543 0.357824 -1.138866 -0.073222 -0.096433 -0.036847 0.126564 -0.050596 -0.035759 -0.018113 0.016439 0.119479 -0.082535 0.023526 0.059009 10.372716 9.029387 -1.989148 -1.864004 9.930643 5.274389 12.158119 -0.000000 47 O 8.002634 0.129695 0.033192 -0.497481 21.891293 0.30215063E+03 0.63174896E+04 6.108590 5.243618 0.356085 2.209360 0.998688 24.595131 61.188924 0.858450 0.341248 -1.148327 -0.100836 -0.013761 -0.000495 0.101772 0.072609 0.058978 0.047934 0.157230 -0.207809 -0.106243 -0.058061 0.164304 6.568671 9.430402 0.827663 0.705395 4.817785 1.122345 5.457826 -0.000002 48 O 7.380713 1.557148 6.727724 -0.705129 40.096771 0.62421225E+03 0.15599764E+05 9.334167 7.742922 0.200185 2.068921 0.998049 30.140830 81.175315 0.680474 0.360171 -1.136366 -0.072232 -0.078426 -0.079686 0.133109 0.019786 -0.010545 0.030061 0.118019 -0.088619 -0.071203 -0.006119 0.077321 10.814979 6.871090 -1.767687 -1.225925 15.334962 4.570864 10.238886 -0.000007 49 O 7.687837 1.601137 4.515290 -0.649270 41.378718 0.67583481E+03 0.17205381E+05 9.599613 8.147780 0.009672 2.033367 0.996528 29.299472 79.290912 0.653150 0.368357 -1.131533 -0.010879 -0.063011 0.025792 0.068949 0.027792 0.004357 -0.012026 0.151895 0.047582 -0.090300 0.017272 0.073028 10.885054 6.695393 -1.152712 1.066901 13.725903 -3.730684 12.233867 0.000003 50 O 8.700580 -0.475388 3.319224 -0.495802 23.798425 0.33185644E+03 0.71057343E+04 6.539571 5.550493 0.346964 2.205592 0.998767 24.836243 62.601964 0.821681 0.348132 -1.142197 -0.013015 -0.053809 0.082600 0.099437 -0.015893 0.001341 -0.099829 -0.154935 0.044915 -0.088409 -0.058400 0.146808 7.211051 4.348609 -0.757885 0.079547 8.503904 -2.975444 8.780641 -0.000003 51 O -1.194291 3.596230 5.869304 -0.727925 50.968112 0.80771466E+03 0.21571644E+05 11.094402 8.961830 -0.118012 1.950187 0.997458 31.851335 89.252261 0.615055 0.372878 -1.124335 0.087238 0.011998 -0.052369 0.102454 0.008902 -0.044135 0.011973 -0.157595 -0.170037 -0.098881 -0.009347 0.108228 13.294629 20.330186 -0.372659 -5.229271 8.667435 1.034194 10.886265 0.000002 52 O -0.620736 3.550946 3.755302 -0.646916 33.540758 0.53362755E+03 0.12795779E+05 8.213340 7.108894 0.457822 2.183173 0.998042 28.364379 74.304203 0.719251 0.355138 -1.142826 0.069365 -0.033971 0.014458 0.078578 -0.002925 0.006148 0.019412 -0.115331 0.139804 -0.081393 0.020483 0.060911 9.036643 10.999999 0.531258 2.018315 5.689924 0.781938 10.420006 -0.000006 53 O 1.854841 3.427176 3.054831 -0.494630 20.882626 0.28826817E+03 0.59477246E+04 5.878155 5.098787 0.558321 2.279276 0.999391 24.265201 59.671603 0.877776 0.338196 -1.152660 0.033669 -0.003988 0.096684 0.102456 0.008614 0.106294 0.031971 0.132475 0.203822 -0.107563 -0.053768 0.161331 6.234528 6.818866 0.017628 1.021706 3.793417 0.685713 8.091300 -0.000013 54 O -2.776540 5.292307 9.721893 -0.659500 34.522588 0.53792919E+03 0.12954056E+05 8.410664 7.160017 0.453857 2.169538 0.996991 29.047174 76.819717 0.711691 0.357383 -1.138454 -0.000586 0.083968 0.037976 0.092158 -0.012458 0.003630 -0.062746 0.136459 -0.033609 -0.105115 0.028723 0.076392 9.383635 12.013565 1.814340 1.672423 7.421200 1.772403 8.716141 -0.000006 55 O -0.778709 4.804746 8.957327 -0.659220 37.797649 0.55567520E+03 0.13481395E+05 8.966257 7.281645 0.455122 2.169120 0.997434 29.058434 76.967548 0.705542 0.357824 -1.138865 0.073222 0.096433 0.036847 0.126564 -0.050595 -0.035759 -0.018113 0.016439 0.119479 -0.082535 0.023526 0.059009 10.372721 9.029390 -1.989149 -1.864005 9.930648 5.274393 12.158126 -0.000000 56 O 1.219924 10.900621 -0.033192 -0.497480 21.891305 0.30215083E+03 0.63174951E+04 6.108593 5.243621 0.356085 2.209360 0.998688 24.595132 61.188939 0.858450 0.341248 -1.148327 0.100836 0.013761 0.000495 0.101772 0.072609 0.058978 0.047934 0.157231 -0.207809 -0.106243 -0.058061 0.164304 6.568674 9.430407 0.827664 0.705395 4.817787 1.122345 5.457829 -0.000002 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is -0.000182 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= 121475 The rms potential error without charges in kcal/mol is= 9.17841 The rms potential error with partial charges in kcal/mol is= 2.03904 The RRMSE value at monopole order= 0.22216 The rms potential error with partial charges and cloud penetration in kcal/mol is= 2.02836 The RRMSE value at monopole order with cloud penetration is= 0.22099 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.53558 The RRMSE value at dipole order= 0.05835 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.52990 The RRMSE value at dipole order with cloud penetration= 0.05773 ****************************************************** 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.