178 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 13.515600 0.000000 0.000000 }, { -6.757800 11.704853 0.000000 }, { 0.000000 0.000000 14.872000 }] La 6.757800 3.901696 4.934083 1.836946 La 0.000000 7.803157 2.501917 1.836947 La 0.000000 7.803157 9.937917 1.836945 La 6.757800 3.901696 12.370083 1.836947 Cu 6.757800 0.000000 7.436000 0.765069 Cu 3.378900 5.852427 7.436000 0.765069 Cu -3.378900 5.852427 7.436000 0.765065 Cu 6.757800 0.000000 0.000000 0.765069 Cu -3.378900 5.852427 0.000000 0.765068 Cu 3.378900 5.852427 0.000000 0.765066 H 9.923829 0.513843 6.799478 0.160529 H 2.145602 11.448517 8.566272 0.258309 H 9.811650 1.677305 7.963956 0.130721 H 8.526316 2.197001 9.213204 0.154373 H 8.597949 0.787737 10.190294 0.151566 H 2.240886 2.853643 6.799478 0.160531 H 2.084106 4.122449 8.566272 0.258309 H 3.304564 2.369062 7.963956 0.130725 H 4.397300 3.222346 9.213204 0.154376 H 3.141025 3.864942 10.190294 0.151567 H 8.108684 8.337367 6.799478 0.160533 H -4.229707 7.838740 8.566272 0.258311 H 7.157186 7.658485 7.963956 0.130725 H 7.349783 6.285506 9.213204 0.154374 H 8.534426 7.052174 10.190294 0.151568 H 3.166029 11.191010 0.636522 0.160531 H 8.903401 0.256336 13.741728 0.258310 H 3.053850 10.027548 14.344044 0.130722 H 1.768516 9.507852 13.094796 0.154373 H 1.840149 10.917116 12.117706 0.151567 H -4.516914 8.851210 0.636522 0.160531 H 8.841906 7.582404 13.741728 0.258310 H -3.453236 9.335791 14.344044 0.130725 H -2.360500 8.482507 13.094796 0.154377 H -3.616775 7.839911 12.117706 0.151567 H 1.350884 3.367486 0.636522 0.160534 H 2.528093 3.866113 13.741728 0.258311 H 0.399386 4.046368 14.344044 0.130725 H 0.591983 5.419347 13.094796 0.154374 H 1.776626 4.652679 12.117706 0.151568 H -3.166029 11.191010 8.072522 0.160530 H 4.612199 0.256336 6.305728 0.258309 H -3.053850 10.027548 6.908044 0.130722 H -1.768516 9.507852 5.658796 0.154373 H -1.840149 10.917116 4.681706 0.151566 H 4.516914 8.851210 8.072522 0.160532 H 4.673694 7.582404 6.305728 0.258309 H 3.453236 9.335791 6.908044 0.130726 H 2.360500 8.482507 5.658796 0.154376 H 3.616775 7.839911 4.681706 0.151567 H -1.350884 3.367486 8.072522 0.160534 H 10.987507 3.866113 6.305728 0.258311 H -0.399386 4.046368 6.908044 0.130725 H -0.591983 5.419347 5.658796 0.154374 H -1.776626 4.652679 4.681706 0.151568 H 3.591771 0.513843 14.235478 0.160531 H -2.145601 11.448517 1.130272 0.258310 H 3.703950 1.677305 0.527956 0.130722 H 4.989284 2.197001 1.777204 0.154373 H 4.917651 0.787737 2.754294 0.151567 H 11.274714 2.853643 14.235478 0.160531 H -2.084106 4.122449 1.130272 0.258310 H 10.211036 2.369062 0.527956 0.130725 H 9.118300 3.222346 1.777204 0.154377 H 10.374575 3.864942 2.754294 0.151567 H 5.406916 8.337367 14.235478 0.160535 H 4.229707 7.838740 1.130272 0.258311 H 6.358414 7.658485 0.527956 0.130725 H 6.165817 6.285506 1.777204 0.154374 H 4.981174 7.052174 2.754294 0.151568 C 8.615519 2.108044 6.455935 0.642639 C 9.397397 1.128348 7.303639 -0.246059 C 8.248571 1.315625 9.467515 -0.255452 C 6.749015 1.417458 9.764955 0.666900 C 4.275660 3.189572 6.455935 0.642643 C 3.036280 3.002295 7.303639 -0.246058 C 3.772880 3.903568 9.467515 -0.255449 C 4.610847 5.151306 9.764955 0.666916 C 7.382221 6.407237 6.455935 0.642645 C 7.839724 7.574210 7.303639 -0.246057 C 8.251950 6.485659 9.467515 -0.255452 C 8.913538 5.136089 9.764955 0.666916 C 1.857719 9.596809 0.980065 0.642639 C 2.639597 10.576505 0.132361 -0.246058 C 1.490771 10.389228 12.840485 -0.255451 C -0.008785 10.287395 12.543045 0.666900 C -2.482140 8.515281 0.980065 0.642644 C -3.721520 8.702558 0.132361 -0.246057 C -2.984920 7.801285 12.840485 -0.255448 C -2.146953 6.553547 12.543045 0.666917 C 0.624421 5.297616 0.980065 0.642645 C 1.081924 4.130643 0.132361 -0.246057 C 1.494150 5.219194 12.840485 -0.255452 C 2.155738 6.568764 12.543045 0.666917 C -1.857719 9.596809 8.416065 0.642638 C -2.639597 10.576505 7.568361 -0.246059 C -1.490771 10.389228 5.404485 -0.255452 C 0.008785 10.287395 5.107045 0.666900 C 2.482140 8.515281 8.416065 0.642643 C 3.721520 8.702558 7.568361 -0.246058 C 2.984920 7.801285 5.404485 -0.255449 C 2.146953 6.553547 5.107045 0.666916 C -0.624421 5.297616 8.416065 0.642645 C -1.081924 4.130643 7.568361 -0.246057 C -1.494150 5.219194 5.404485 -0.255453 C -2.155738 6.568764 5.107045 0.666916 C 4.900081 2.108044 13.891935 0.642639 C 4.118203 1.128348 14.739639 -0.246058 C 5.267029 1.315625 2.031515 -0.255451 C 6.766585 1.417458 2.328955 0.666900 C 9.239940 3.189572 13.891935 0.642643 C 10.479320 3.002295 14.739639 -0.246058 C 9.742720 3.903568 2.031515 -0.255448 C 8.904753 5.151306 2.328955 0.666917 C 6.133379 6.407237 13.891935 0.642645 C 5.675876 7.574210 14.739639 -0.246057 C 5.263650 6.485659 2.031515 -0.255453 C 4.602062 5.136089 2.328955 0.666917 N 8.516855 0.485751 8.283704 -0.292826 N 2.920045 4.086164 8.283704 -0.292827 N 8.836499 7.132937 8.283704 -0.292828 N 1.759055 11.219102 14.024296 -0.292829 N -3.837755 7.618689 14.024296 -0.292830 N 2.078699 4.571916 14.024296 -0.292828 N -1.759055 11.219102 6.588296 -0.292826 N 3.837755 7.618689 6.588296 -0.292827 N -2.078699 4.571916 6.588296 -0.292827 N 4.998745 0.485751 0.847704 -0.292829 N 10.595555 4.086164 0.847704 -0.292830 N 4.679101 7.132937 0.847704 -0.292827 O 7.347080 2.139647 6.618040 -0.638397 O 9.195338 2.822040 5.620129 -0.587581 O 5.935376 0.848602 9.006483 -0.522852 O 6.415855 2.071759 10.779226 -0.616714 O 4.937249 4.272271 6.618040 -0.638418 O 4.604089 2.330436 5.620129 -0.587567 O 4.525023 6.140366 9.006483 -0.522846 O 5.344068 5.112680 10.779226 -0.616763 O 7.989071 5.292935 6.618040 -0.638401 O 6.473972 6.552377 5.620129 -0.587580 O 9.813001 4.715885 9.006483 -0.522846 O 8.513476 4.520414 10.779226 -0.616755 O 0.589280 9.565206 0.817960 -0.638398 O 2.437538 8.882813 1.815871 -0.587582 O -0.822424 10.856251 13.301517 -0.522853 O -0.341945 9.633094 11.528774 -0.616714 O -1.820551 7.432582 0.817960 -0.638418 O -2.153711 9.374417 1.815871 -0.587567 O -2.232777 5.564487 13.301517 -0.522846 O -1.413732 6.592173 11.528774 -0.616763 O 1.231271 6.411918 0.817960 -0.638402 O -0.283828 5.152476 1.815871 -0.587579 O 3.055201 6.988968 13.301517 -0.522846 O 1.755676 7.184439 11.528774 -0.616756 O -0.589280 9.565206 8.253960 -0.638397 O -2.437538 8.882813 9.251871 -0.587581 O 0.822424 10.856251 5.865517 -0.522852 O 0.341945 9.633094 4.092774 -0.616714 O 1.820551 7.432582 8.253960 -0.638417 O 2.153711 9.374417 9.251871 -0.587567 O 2.232777 5.564487 5.865517 -0.522846 O 1.413732 6.592173 4.092774 -0.616763 O -1.231271 6.411918 8.253960 -0.638401 O 0.283828 5.152476 9.251871 -0.587580 O -3.055201 6.988968 5.865517 -0.522846 O -1.755676 7.184439 4.092774 -0.616755 O 6.168520 2.139647 14.054040 -0.638398 O 4.320262 2.822040 13.056129 -0.587582 O 7.580224 0.848602 1.570483 -0.522853 O 7.099745 2.071759 3.343226 -0.616714 O 8.578351 4.272271 14.054040 -0.638418 O 8.911511 2.330436 13.056129 -0.587567 O 8.990577 6.140366 1.570483 -0.522846 O 8.171532 5.112680 3.343226 -0.616763 O 5.526529 5.292935 14.054040 -0.638402 O 7.041628 6.552377 13.056129 -0.587579 O 3.702599 4.715885 1.570483 -0.522846 O 5.002124 4.520414 3.343226 -0.616756 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 6.757800 3.901696 4.934083 1.836946 227.060449 0.65627310E+04 0.27740742E+06 28.614221 25.558970 1.044090 1.908704 0.999931 109.580783 312.831612 0.388185 0.373279 -1.199023 -0.000007 0.000098 0.003297 0.003298 0.000017 0.000009 -0.000003 0.000117 -0.038582 -0.012861 0.006369 0.006491 32.039026 27.130517 0.000379 -0.000194 27.129628 0.000053 41.856934 0.004725 2 La 0.000000 7.803157 2.501917 1.836947 227.060352 0.65627278E+04 0.27740726E+06 28.614213 25.558963 1.044089 1.908704 0.999931 109.580761 312.831525 0.388186 0.373279 -1.199023 -0.000006 -0.000100 -0.003297 0.003299 -0.000017 -0.000009 -0.000003 0.000118 -0.038577 -0.012859 0.006368 0.006491 32.039017 27.130515 -0.000380 0.000208 27.129618 0.000037 41.856916 0.004718 3 La 0.000000 7.803157 9.937917 1.836945 227.060455 0.65627313E+04 0.27740746E+06 28.614229 25.558976 1.044087 1.908703 0.999931 109.580819 312.831784 0.388185 0.373279 -1.199023 0.000006 -0.000099 -0.003296 0.003298 0.000017 0.000010 -0.000004 0.000117 -0.038581 -0.012860 0.006370 0.006491 32.039035 27.130524 0.000379 -0.000194 27.129633 0.000054 41.856948 0.004722 4 La 6.757800 3.901696 12.370083 1.836947 227.060261 0.65627243E+04 0.27740707E+06 28.614208 25.558958 1.044088 1.908703 0.999931 109.580716 312.831376 0.388186 0.373279 -1.199023 0.000006 0.000100 0.003298 0.003299 -0.000017 -0.000009 -0.000002 0.000118 -0.038579 -0.012860 0.006368 0.006491 32.039010 27.130509 -0.000380 0.000207 27.129613 0.000036 41.856909 0.004716 5 Cu 6.757800 0.000000 7.436000 0.765069 57.091752 0.11325659E+04 0.31420701E+05 12.559889 11.417187 1.406046 2.377190 0.995109 41.260499 101.249066 0.511526 0.431605 -1.135508 -0.000000 0.000000 -0.000000 0.000000 -0.013066 -0.082857 0.036402 -0.018081 0.071423 -0.086224 -0.014264 0.100489 14.052894 11.044987 4.100748 1.133253 16.684593 4.199835 14.429100 0.742027 6 Cu 3.378900 5.852427 7.436000 0.765069 57.092028 0.11325707E+04 0.31420871E+05 12.559942 11.417219 1.406009 2.377178 0.995109 41.260538 101.249247 0.511525 0.431605 -1.135508 -0.000000 -0.000000 -0.000000 0.000000 -0.001299 0.072955 0.053557 0.031671 0.071413 -0.086227 -0.014260 0.100487 14.052994 11.723491 -4.492481 3.070550 16.006223 -3.081321 14.429267 0.742029 7 Cu -3.378900 5.852427 7.436000 0.765065 57.092045 0.11325729E+04 0.31420934E+05 12.559907 11.417203 1.406072 2.377197 0.995109 41.260661 101.249416 0.511527 0.431603 -1.135509 -0.000000 0.000000 -0.000000 0.000000 0.014363 0.009901 -0.089962 -0.013588 0.071417 -0.086228 -0.014263 0.100491 14.052923 18.826040 0.391692 -4.203739 8.903553 -1.118477 14.429175 0.742032 8 Cu 6.757800 0.000000 0.000000 0.765069 57.092008 0.11325722E+04 0.31420906E+05 12.559889 11.417188 1.406102 2.377205 0.995110 41.260702 101.249473 0.511528 0.431602 -1.135510 -0.000000 0.000000 -0.000000 0.000000 0.013063 0.082860 0.036409 -0.018076 0.071431 -0.086227 -0.014267 0.100494 14.052893 11.044975 -4.100728 -1.133248 16.684594 4.199839 14.429111 0.742037 9 Cu -3.378900 5.852427 0.000000 0.765068 57.092303 0.11325772E+04 0.31421073E+05 12.559918 11.417197 1.406100 2.377203 0.995110 41.260805 101.249693 0.511529 0.431601 -1.135511 -0.000000 -0.000000 -0.000000 0.000000 0.001296 -0.072963 0.053555 0.031667 0.071419 -0.086230 -0.014266 0.100495 14.052965 11.723449 4.492461 -3.070539 16.006218 -3.081316 14.429227 0.742041 10 Cu 3.378900 5.852427 0.000000 0.765066 57.092015 0.11325718E+04 0.31420903E+05 12.559917 11.417208 1.406048 2.377190 0.995109 41.260604 101.249322 0.511526 0.431604 -1.135509 -0.000000 -0.000000 -0.000000 0.000000 -0.014365 -0.009902 -0.089960 -0.013591 0.071415 -0.086227 -0.014263 0.100490 14.052938 18.826081 -0.391700 4.203747 8.903553 -1.118478 14.429181 0.742030 11 H 9.923829 0.513843 6.799478 0.160529 1.038885 0.76205976E+01 0.73067192E+02 1.645062 1.577434 -0.840631 2.509356 0.999478 3.075071 8.194922 0.521708 1.224461 -0.725063 0.009738 -0.022346 -0.021127 0.032257 -0.003206 -0.011684 0.001176 -0.006133 0.013543 -0.013376 0.000469 0.012907 1.658433 1.572141 -0.286449 -0.244368 1.845752 0.277344 1.557407 0.000030 12 H 2.145602 11.448517 8.566272 0.258309 0.635205 0.41853958E+01 0.35692604E+02 1.329428 1.280339 -0.944029 2.506501 0.999887 2.910448 8.137561 0.489012 1.468739 -0.670586 0.020899 -0.022148 0.012827 0.033043 -0.004407 -0.009314 0.001365 0.003044 0.024709 -0.010307 -0.003877 0.014184 1.368766 1.121846 -0.170231 0.002912 1.782646 -0.124517 1.201807 0.000805 13 H 9.811650 1.677305 7.963956 0.130721 1.004335 0.76364920E+01 0.73843799E+02 1.634072 1.593901 -0.911165 2.442768 0.998316 3.406518 9.357233 0.507722 1.247557 -0.715956 -0.005221 0.012092 0.034752 0.037164 0.002363 0.004697 -0.000372 -0.009332 0.023253 -0.010308 0.001293 0.009016 1.648927 1.567024 0.298784 0.090677 1.703483 0.224045 1.676272 0.001714 14 H 8.526316 2.197001 9.213204 0.154373 0.919329 0.69153284E+01 0.66733183E+02 1.677989 1.626599 -1.356161 2.257468 0.993443 3.676935 10.867939 0.442382 1.434761 -0.675815 -0.000575 0.026859 -0.023504 0.035696 -0.006466 -0.003249 -0.006445 -0.019193 0.003135 -0.013892 0.000460 0.013432 1.705826 1.422738 0.243860 -0.146312 2.180870 -0.108007 1.513869 0.000143 15 H 8.597949 0.787737 10.190294 0.151566 0.952770 0.69647717E+01 0.66081655E+02 1.620447 1.558068 -0.749149 2.546512 0.999590 3.213320 8.859029 0.493895 1.307066 -0.704817 0.004597 -0.031497 0.017234 0.036197 -0.005326 -0.002494 -0.005791 -0.013091 0.009888 -0.011443 0.001148 0.010294 1.653253 1.333863 -0.136384 0.158050 1.597460 -0.344871 2.028437 0.000633 16 H 2.240886 2.853643 6.799478 0.160531 1.038837 0.76201302E+01 0.73061428E+02 1.644996 1.577375 -0.840593 2.509376 0.999479 3.074988 8.194570 0.521725 1.224443 -0.725068 -0.024222 0.002738 -0.021127 0.032258 -0.001051 0.006860 0.009530 0.008618 0.013540 -0.013374 0.000467 0.012907 1.658365 2.025330 0.024747 0.362348 1.392421 0.072953 1.557345 0.000030 17 H 2.084106 4.122449 8.566272 0.258309 0.635200 0.41853482E+01 0.35692048E+02 1.329415 1.280326 -0.944028 2.506502 0.999887 2.910418 8.137424 0.489019 1.468726 -0.670588 -0.029631 -0.007025 0.012827 0.033043 0.003522 0.005839 0.007383 0.006112 0.024708 -0.010307 -0.003876 0.014183 1.368753 1.764851 -0.201016 -0.109289 1.139611 0.059736 1.201796 0.000805 18 H 3.304564 2.369062 7.963956 0.130725 1.004299 0.76361236E+01 0.73839209E+02 1.634022 1.593854 -0.911139 2.442784 0.998317 3.406429 9.356867 0.507734 1.247543 -0.715960 0.013082 -0.001526 0.034752 0.037164 -0.005221 -0.002671 -0.003882 0.000574 0.023253 -0.010308 0.001292 0.009016 1.648875 1.410572 -0.208469 0.148682 1.859834 -0.190542 1.676219 0.001714 19 H 4.397300 3.222346 9.213204 0.154376 0.919308 0.69151406E+01 0.66731009E+02 1.677975 1.626587 -1.356163 2.257469 0.993444 3.676891 10.867828 0.442379 1.434779 -0.675812 0.023548 -0.012931 -0.023505 0.035696 -0.005077 -0.003958 0.006037 0.020795 0.003135 -0.013892 0.000460 0.013432 1.705811 1.780131 -0.450203 -0.020381 1.823445 0.180712 1.513858 0.000143 20 H 3.141025 3.864942 10.190294 0.151567 0.952751 0.69645947E+01 0.66079538E+02 1.620425 1.558049 -0.749136 2.546518 0.999590 3.213271 8.858857 0.493898 1.307067 -0.704817 -0.029576 0.011766 0.017234 0.036196 -0.003004 -0.003768 0.005055 0.015770 0.009887 -0.011442 0.001149 0.010293 1.653231 1.649653 -0.045948 -0.377683 1.281637 0.035560 2.028404 0.000633 21 H 8.108684 8.337367 6.799478 0.160533 1.038854 0.76203019E+01 0.73063589E+02 1.645024 1.577400 -0.840604 2.509372 0.999478 3.075017 8.194714 0.521716 1.224455 -0.725065 0.014483 0.019608 -0.021126 0.032258 0.004258 0.004824 -0.010706 -0.002486 0.013542 -0.013375 0.000468 0.012907 1.658395 1.529242 0.261692 -0.117998 1.888571 -0.350289 1.557371 0.000030 22 H -4.229707 7.838740 8.566272 0.258311 0.635206 0.41854072E+01 0.35692712E+02 1.329428 1.280338 -0.944040 2.506497 0.999887 2.910452 8.137563 0.489014 1.468732 -0.670587 0.008731 0.029173 0.012827 0.033043 0.000885 0.003474 -0.008749 -0.009155 0.024710 -0.010307 -0.003878 0.014184 1.368766 1.470020 0.371251 0.106379 1.434471 0.064780 1.201806 0.000805 23 H 7.157186 7.658485 7.963956 0.130725 1.004304 0.76361685E+01 0.73839735E+02 1.634026 1.593858 -0.911126 2.442789 0.998317 3.406436 9.356885 0.507735 1.247541 -0.715960 -0.007862 -0.010566 0.034752 0.037164 0.002859 -0.002026 0.004254 0.008757 0.023253 -0.010308 0.001291 0.009016 1.648879 1.928062 -0.090300 -0.239358 1.342350 -0.033492 1.676224 0.001714 24 H 7.349783 6.285506 9.213204 0.154374 0.919323 0.69152708E+01 0.66732468E+02 1.677980 1.626591 -1.356152 2.257473 0.993444 3.676916 10.867859 0.442384 1.434759 -0.675815 -0.022973 -0.013928 -0.023504 0.035696 0.011543 0.007206 0.000409 -0.001604 0.003135 -0.013892 0.000460 0.013432 1.705816 2.202512 0.206349 0.166691 1.401075 -0.072706 1.513862 0.000143 25 H 8.534426 7.052174 10.190294 0.151568 0.952762 0.69647000E+01 0.66080763E+02 1.620434 1.558057 -0.749150 2.546512 0.999590 3.213299 8.858939 0.493899 1.307060 -0.704819 0.024978 0.019731 0.017234 0.036197 0.008331 0.006262 0.000736 -0.002679 0.009887 -0.011442 0.001148 0.010294 1.653240 1.413439 0.182331 0.219639 1.517863 0.309306 2.028417 0.000632 26 H 3.166029 11.191010 0.636522 0.160531 1.038874 0.76204935E+01 0.73065926E+02 1.645048 1.577422 -0.840611 2.509367 0.999478 3.075054 8.194855 0.521711 1.224458 -0.725064 0.009739 0.022346 0.021127 0.032258 0.003205 0.011684 0.001176 -0.006132 0.013542 -0.013375 0.000468 0.012907 1.658419 1.572128 0.286446 0.244365 1.845735 0.277340 1.557394 0.000030 27 H 8.903401 0.256336 13.741728 0.258310 0.635209 0.41854309E+01 0.35692961E+02 1.329431 1.280341 -0.944035 2.506499 0.999887 2.910460 8.137589 0.489014 1.468731 -0.670587 0.020898 0.022148 -0.012827 0.033043 0.004407 0.009314 0.001365 0.003043 0.024710 -0.010307 -0.003877 0.014184 1.368769 1.121848 0.170232 -0.002912 1.782650 -0.124517 1.201809 0.000805 28 H 3.053850 10.027548 14.344044 0.130722 1.004322 0.76363471E+01 0.73841918E+02 1.634046 1.593877 -0.911148 2.442776 0.998317 3.406479 9.357042 0.507731 1.247542 -0.715960 -0.005221 -0.012092 -0.034752 0.037164 -0.002362 -0.004697 -0.000372 -0.009331 0.023253 -0.010308 0.001292 0.009016 1.648899 1.566999 -0.298776 -0.090675 1.703454 0.224040 1.676245 0.001713 29 H 1.768516 9.507852 13.094796 0.154373 0.919331 0.69153492E+01 0.66733408E+02 1.677989 1.626599 -1.356159 2.257469 0.993443 3.676936 10.867930 0.442383 1.434757 -0.675815 -0.000575 -0.026859 0.023504 0.035696 0.006466 0.003249 -0.006445 -0.019192 0.003135 -0.013892 0.000460 0.013432 1.705826 1.422738 -0.243860 0.146312 2.180871 -0.108007 1.513868 0.000142 30 H 1.840149 10.917116 12.117706 0.151567 0.952769 0.69647645E+01 0.66081560E+02 1.620445 1.558067 -0.749152 2.546510 0.999590 3.213317 8.859015 0.493896 1.307064 -0.704818 0.004597 0.031497 -0.017234 0.036197 0.005326 0.002494 -0.005791 -0.013091 0.009888 -0.011442 0.001148 0.010294 1.653251 1.333862 0.136384 -0.158050 1.597459 -0.344870 2.028434 0.000632 31 H -4.516914 8.851210 0.636522 0.160531 1.038878 0.76205288E+01 0.73066338E+02 1.645052 1.577425 -0.840628 2.509358 0.999478 3.075056 8.194861 0.521711 1.224457 -0.725064 -0.024222 -0.002739 0.021127 0.032257 0.001053 -0.006860 0.009530 0.008619 0.013543 -0.013375 0.000468 0.012907 1.658423 2.025407 -0.024748 -0.362367 1.392464 0.072957 1.557397 0.000030 32 H 8.841906 7.582404 13.741728 0.258310 0.635201 0.41853664E+01 0.35692285E+02 1.329423 1.280334 -0.944027 2.506503 0.999887 2.910435 8.137513 0.489014 1.468738 -0.670586 -0.029631 0.007025 -0.012827 0.033043 -0.003522 -0.005839 0.007383 0.006113 0.024708 -0.010307 -0.003876 0.014184 1.368761 1.764862 0.201018 0.109290 1.139618 0.059737 1.201804 0.000805 33 H -3.453236 9.335791 14.344044 0.130725 1.004319 0.76363295E+01 0.73841852E+02 1.634057 1.593887 -0.911150 2.442778 0.998316 3.406483 9.357120 0.507723 1.247560 -0.715956 0.013082 0.001525 -0.034752 0.037164 0.005222 0.002671 -0.003881 0.000573 0.023253 -0.010308 0.001292 0.009016 1.648911 1.410601 0.208477 -0.148687 1.859876 -0.190549 1.676256 0.001713 34 H -2.360500 8.482507 13.094796 0.154377 0.919317 0.69152183E+01 0.66731873E+02 1.677977 1.626588 -1.356164 2.257469 0.993443 3.676908 10.867849 0.442383 1.434765 -0.675814 0.023548 0.012932 0.023505 0.035696 0.005077 0.003958 0.006037 0.020795 0.003135 -0.013892 0.000460 0.013432 1.705813 1.780133 0.450204 0.020381 1.823446 0.180713 1.513860 0.000142 35 H -3.616775 7.839911 12.117706 0.151567 0.952761 0.69646857E+01 0.66080601E+02 1.620433 1.558056 -0.749135 2.546519 0.999590 3.213298 8.858938 0.493898 1.307062 -0.704818 -0.029576 -0.011766 -0.017234 0.036196 0.003005 0.003768 0.005055 0.015770 0.009888 -0.011442 0.001149 0.010294 1.653240 1.649660 0.045949 0.377687 1.281641 0.035560 2.028417 0.000632 36 H 1.350884 3.367486 0.636522 0.160534 1.038824 0.76200156E+01 0.73060057E+02 1.644983 1.577363 -0.840589 2.509379 0.999479 3.074968 8.194502 0.521727 1.224443 -0.725068 0.014483 -0.019609 0.021126 0.032258 -0.004258 -0.004823 -0.010706 -0.002488 0.013540 -0.013375 0.000468 0.012907 1.658353 1.529205 -0.261681 0.117994 1.888520 -0.350275 1.557333 0.000030 37 H 2.528093 3.866113 13.741728 0.258311 0.635202 0.41853655E+01 0.35692248E+02 1.329419 1.280330 -0.944038 2.506497 0.999887 2.910430 8.137475 0.489017 1.468729 -0.670588 0.008731 -0.029173 -0.012827 0.033043 -0.000885 -0.003474 -0.008749 -0.009156 0.024710 -0.010307 -0.003878 0.014184 1.368757 1.470010 -0.371247 -0.106377 1.434461 0.064779 1.201799 0.000805 38 H 0.399386 4.046368 14.344044 0.130725 1.004300 0.76361220E+01 0.73839151E+02 1.634019 1.593851 -0.911129 2.442788 0.998317 3.406426 9.356840 0.507737 1.247538 -0.715961 -0.007861 0.010566 -0.034752 0.037164 -0.002859 0.002026 0.004254 0.008756 0.023254 -0.010308 0.001291 0.009016 1.648871 1.928053 0.090301 0.239355 1.342345 -0.033491 1.676216 0.001713 39 H 0.591983 5.419347 13.094796 0.154374 0.919311 0.69151656E+01 0.66731289E+02 1.677976 1.626588 -1.356150 2.257474 0.993444 3.676896 10.867834 0.442380 1.434776 -0.675812 -0.022973 0.013928 0.023504 0.035696 -0.011544 -0.007206 0.000409 -0.001604 0.003135 -0.013892 0.000460 0.013432 1.705813 2.202506 -0.206347 -0.166690 1.401072 -0.072706 1.513859 0.000142 40 H 1.776626 4.652679 12.117706 0.151568 0.952753 0.69646214E+01 0.66079859E+02 1.620428 1.558052 -0.749148 2.546513 0.999590 3.213277 8.858880 0.493897 1.307067 -0.704817 0.024978 -0.019731 -0.017234 0.036197 -0.008331 -0.006262 0.000736 -0.002681 0.009886 -0.011442 0.001148 0.010294 1.653234 1.413435 -0.182330 -0.219637 1.517858 0.309304 2.028408 0.000632 41 H -3.166029 11.191010 8.072522 0.160530 1.038884 0.76205843E+01 0.73067025E+02 1.645059 1.577432 -0.840630 2.509357 0.999478 3.075069 8.194912 0.521709 1.224459 -0.725064 -0.009738 0.022346 0.021127 0.032257 -0.003206 -0.011684 0.001176 -0.006133 0.013543 -0.013376 0.000469 0.012907 1.658431 1.572138 -0.286448 -0.244367 1.845749 0.277344 1.557404 0.000030 42 H 4.612199 0.256336 6.305728 0.258309 0.635204 0.41853931E+01 0.35692578E+02 1.329428 1.280339 -0.944029 2.506501 0.999887 2.910448 8.137563 0.489012 1.468740 -0.670586 -0.020899 0.022148 -0.012827 0.033043 -0.004407 -0.009314 0.001365 0.003044 0.024709 -0.010307 -0.003877 0.014184 1.368766 1.121846 -0.170231 0.002912 1.782646 -0.124517 1.201807 0.000805 43 H -3.053850 10.027548 6.908044 0.130722 1.004336 0.76364935E+01 0.73843821E+02 1.634073 1.593902 -0.911165 2.442768 0.998316 3.406519 9.357238 0.507722 1.247557 -0.715956 0.005221 -0.012092 -0.034752 0.037164 0.002363 0.004697 -0.000372 -0.009332 0.023253 -0.010308 0.001293 0.009016 1.648927 1.567025 0.298784 0.090677 1.703483 0.224045 1.676272 0.001714 44 H -1.768516 9.507852 5.658796 0.154373 0.919329 0.69153297E+01 0.66733194E+02 1.677988 1.626599 -1.356161 2.257468 0.993443 3.676935 10.867936 0.442382 1.434761 -0.675815 0.000575 -0.026859 0.023504 0.035696 -0.006466 -0.003249 -0.006445 -0.019193 0.003135 -0.013892 0.000460 0.013432 1.705825 1.422738 0.243860 -0.146312 2.180870 -0.108007 1.513869 0.000143 45 H -1.840149 10.917116 4.681706 0.151566 0.952770 0.69647757E+01 0.66081702E+02 1.620447 1.558069 -0.749149 2.546512 0.999590 3.213321 8.859032 0.493895 1.307065 -0.704817 -0.004597 0.031497 -0.017234 0.036197 -0.005326 -0.002494 -0.005791 -0.013091 0.009888 -0.011443 0.001148 0.010294 1.653254 1.333863 -0.136384 0.158050 1.597461 -0.344871 2.028437 0.000633 46 H 4.516914 8.851210 8.072522 0.160532 1.038835 0.76201172E+01 0.73061268E+02 1.644993 1.577373 -0.840593 2.509376 0.999479 3.074986 8.194561 0.521726 1.224442 -0.725068 0.024222 -0.002738 0.021127 0.032258 -0.001051 0.006860 0.009530 0.008618 0.013540 -0.013374 0.000467 0.012907 1.658363 2.025327 0.024747 0.362347 1.392420 0.072953 1.557343 0.000030 47 H 4.673694 7.582404 6.305728 0.258309 0.635200 0.41853460E+01 0.35692027E+02 1.329415 1.280326 -0.944028 2.506502 0.999887 2.910418 8.137426 0.489018 1.468727 -0.670588 0.029631 0.007025 -0.012827 0.033043 0.003522 0.005839 0.007383 0.006112 0.024708 -0.010307 -0.003876 0.014183 1.368753 1.764851 -0.201016 -0.109289 1.139611 0.059736 1.201796 0.000805 48 H 3.453236 9.335791 6.908044 0.130726 1.004299 0.76361258E+01 0.73839235E+02 1.634022 1.593854 -0.911138 2.442785 0.998317 3.406430 9.356870 0.507734 1.247543 -0.715960 -0.013082 0.001526 -0.034752 0.037164 -0.005221 -0.002671 -0.003882 0.000574 0.023253 -0.010308 0.001292 0.009016 1.648875 1.410572 -0.208469 0.148682 1.859834 -0.190542 1.676219 0.001714 49 H 2.360500 8.482507 5.658796 0.154376 0.919308 0.69151398E+01 0.66731001E+02 1.677975 1.626587 -1.356163 2.257469 0.993444 3.676891 10.867829 0.442379 1.434779 -0.675811 -0.023548 0.012931 0.023505 0.035696 -0.005077 -0.003958 0.006037 0.020795 0.003135 -0.013892 0.000460 0.013432 1.705812 1.780131 -0.450203 -0.020381 1.823445 0.180712 1.513858 0.000143 50 H 3.616775 7.839911 4.681706 0.151567 0.952751 0.69645931E+01 0.66079522E+02 1.620425 1.558049 -0.749136 2.546518 0.999590 3.213271 8.858858 0.493898 1.307067 -0.704817 0.029576 -0.011766 -0.017234 0.036196 -0.003004 -0.003768 0.005055 0.015770 0.009887 -0.011442 0.001149 0.010293 1.653231 1.649653 -0.045948 -0.377683 1.281637 0.035560 2.028404 0.000633 51 H -1.350884 3.367486 8.072522 0.160534 1.038851 0.76202723E+01 0.73063226E+02 1.645020 1.577396 -0.840603 2.509373 0.999478 3.075012 8.194693 0.521718 1.224453 -0.725065 -0.014483 -0.019608 0.021126 0.032258 0.004258 0.004824 -0.010706 -0.002486 0.013542 -0.013375 0.000468 0.012907 1.658390 1.529238 0.261691 -0.117997 1.888566 -0.350287 1.557367 0.000030 52 H 10.987507 3.866113 6.305728 0.258311 0.635206 0.41854069E+01 0.35692711E+02 1.329428 1.280338 -0.944040 2.506497 0.999887 2.910452 8.137565 0.489014 1.468733 -0.670587 -0.008731 -0.029173 -0.012827 0.033043 0.000885 0.003474 -0.008749 -0.009155 0.024710 -0.010307 -0.003878 0.014184 1.368766 1.470021 0.371251 0.106379 1.434471 0.064780 1.201807 0.000805 53 H -0.399386 4.046368 6.908044 0.130725 1.004303 0.76361629E+01 0.73839669E+02 1.634025 1.593857 -0.911126 2.442789 0.998317 3.406435 9.356882 0.507735 1.247541 -0.715960 0.007862 0.010566 -0.034752 0.037164 0.002859 -0.002026 0.004254 0.008757 0.023253 -0.010308 0.001291 0.009016 1.648878 1.928061 -0.090300 -0.239357 1.342350 -0.033491 1.676224 0.001714 54 H -0.591983 5.419347 5.658796 0.154374 0.919322 0.69152668E+01 0.66732422E+02 1.677980 1.626591 -1.356152 2.257473 0.993444 3.676915 10.867857 0.442384 1.434760 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1.280341 -0.944035 2.506499 0.999887 2.910460 8.137592 0.489014 1.468733 -0.670587 -0.020898 -0.022148 0.012827 0.033043 0.004407 0.009314 0.001365 0.003043 0.024710 -0.010307 -0.003877 0.014184 1.368770 1.121848 0.170232 -0.002912 1.782651 -0.124517 1.201810 0.000805 58 H 3.703950 1.677305 0.527956 0.130722 1.004322 0.76363457E+01 0.73841909E+02 1.634047 1.593877 -0.911147 2.442776 0.998317 3.406479 9.357046 0.507730 1.247543 -0.715959 0.005221 0.012092 0.034752 0.037164 -0.002362 -0.004697 -0.000372 -0.009331 0.023253 -0.010308 0.001292 0.009016 1.648900 1.567000 -0.298776 -0.090675 1.703455 0.224040 1.676245 0.001713 59 H 4.989284 2.197001 1.777204 0.154373 0.919331 0.69153444E+01 0.66733355E+02 1.677989 1.626599 -1.356159 2.257469 0.993443 3.676935 10.867929 0.442383 1.434758 -0.675815 0.000575 0.026859 -0.023504 0.035696 0.006466 0.003249 -0.006445 -0.019192 0.003135 -0.013892 0.000460 0.013432 1.705826 1.422738 -0.243860 0.146312 2.180871 -0.108007 1.513868 0.000143 60 H 4.917651 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-1.539963 7.991912 0.552645 9.485505 0.000860 74 C 6.749015 1.417458 9.764955 0.666900 20.108677 0.23111376E+03 0.46965420E+04 6.862963 5.459920 0.079802 2.105660 0.999718 21.168649 58.882075 0.623126 0.483702 -1.012646 -0.058962 0.002605 0.025808 0.064416 -0.007189 -0.000899 -0.085155 -0.090617 -0.038703 -0.072354 -0.038356 0.110710 7.634418 6.793441 -0.047125 -0.466743 6.606186 3.695281 9.503628 0.001903 75 C 4.275660 3.189572 6.455935 0.642643 20.184407 0.24648261E+03 0.51119820E+04 6.991602 5.693530 -0.150769 2.020381 0.999415 22.118405 63.029875 0.598818 0.493183 -1.003436 0.029119 0.014594 -0.007796 0.033492 -0.034441 0.063618 -0.045987 0.017857 0.093576 -0.054115 -0.050152 0.104267 7.737610 7.245212 -0.774832 -3.009617 8.415183 2.361961 7.552437 0.001811 76 C 3.036280 3.002295 7.303639 -0.246058 25.202417 0.39211961E+03 0.90212373E+04 7.477206 6.559888 0.029465 2.006733 0.998501 29.200781 84.176217 0.646924 0.411534 -1.062928 -0.027359 0.095711 0.042188 0.108116 -0.026313 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0.009034 167 O 6.168520 2.139647 14.054040 -0.638398 37.350092 0.69798766E+03 0.17911319E+05 8.867708 8.244359 -0.002024 2.035261 0.993672 29.273953 79.510359 0.653626 0.365172 -1.134112 -0.011453 -0.010699 0.025189 0.029667 0.004556 0.001624 0.059165 0.081991 -0.030665 -0.083643 0.035840 0.047803 9.256268 11.077651 -0.247850 0.325167 9.123686 -2.245446 7.567465 -0.001322 168 O 4.320262 2.822040 13.056129 -0.587582 33.474877 0.50335670E+03 0.11891356E+05 8.191009 6.908493 0.588402 2.246184 0.995032 27.477192 71.374603 0.729170 0.355567 -1.142829 0.005299 -0.001653 0.010331 0.011728 -0.069868 0.019141 0.010905 -0.104692 0.081428 -0.104548 0.030785 0.073763 9.140454 8.284269 -3.416347 1.881614 9.827191 -3.523686 9.309902 0.000899 169 O 7.580224 0.848602 1.570483 -0.522853 31.872844 0.49903186E+03 0.11761823E+05 7.906917 6.887756 0.581958 2.252762 0.997495 26.707618 69.257338 0.728956 0.356499 -1.142272 -0.010006 -0.001074 0.011948 0.015622 -0.028457 -0.032671 0.008199 -0.101120 0.109910 -0.083710 0.025986 0.057724 8.594112 6.680877 -1.471904 -1.873553 8.882960 3.956136 10.218498 0.051304 170 O 7.099745 2.071759 3.343226 -0.616714 41.189129 0.58803403E+03 0.14427381E+05 9.424862 7.497509 0.347180 2.162128 0.994436 28.038466 73.971327 0.696399 0.358478 -1.141690 0.022587 -0.056078 -0.029931 0.067459 0.013190 0.015065 -0.013363 -0.111894 0.134398 -0.082048 0.028144 0.053903 10.861677 6.328917 1.452828 1.864551 10.625617 5.912562 15.630498 0.009035 171 O 8.578351 4.272271 14.054040 -0.638418 37.351519 0.69802048E+03 0.17912405E+05 8.867994 8.244597 -0.002206 2.035198 0.993672 29.274526 79.512938 0.653609 0.365176 -1.134107 0.014983 -0.004579 0.025197 0.029671 -0.037777 -0.052042 -0.028172 -0.033079 -0.030681 -0.083628 0.035829 0.047800 9.256597 9.397910 -0.722199 1.782234 10.804050 1.404318 7.567832 -0.001322 172 O 8.911511 2.330436 13.056129 -0.587567 33.474292 0.50334566E+03 0.11891029E+05 8.190922 6.908423 0.588452 2.246206 0.995033 27.476873 71.373544 0.729172 0.355568 -1.142828 -0.001223 0.005410 0.010335 0.011729 0.080270 -0.019021 0.011122 -0.068686 0.081430 -0.104555 0.030787 0.073768 9.140351 6.482691 2.376223 2.110723 11.628586 3.391304 9.309777 0.000899 173 O 8.990577 6.140366 1.570483 -0.522846 31.872577 0.49902345E+03 0.11761569E+05 7.906867 6.887687 0.581980 2.252774 0.997495 26.707404 69.256503 0.728962 0.356498 -1.142273 0.005930 -0.008126 0.011948 0.015619 0.058017 0.009233 -0.032390 0.001273 0.109919 -0.083712 0.025988 0.057724 8.594093 7.057705 1.689499 -2.489370 8.506046 -3.600630 10.218528 0.051302 174 O 8.171532 5.112680 3.343226 -0.616763 41.193413 0.58809837E+03 0.14429383E+05 9.425530 7.497935 0.347035 2.162050 0.994435 28.039887 73.976639 0.696376 0.358480 -1.141686 0.037282 0.047624 -0.029957 0.067494 0.041836 0.004071 0.019762 0.078799 0.134323 -0.082029 0.028105 0.053924 10.862546 10.810443 1.134251 -6.053365 6.145277 -1.341745 15.631919 0.009035 175 O 5.526529 5.292935 14.054040 -0.638402 37.349894 0.69798161E+03 0.17911134E+05 8.867689 8.244329 -0.002210 2.035209 0.993672 29.273848 79.510139 0.653626 0.365172 -1.134111 -0.003535 0.015259 0.025199 0.029671 0.033211 0.050416 -0.030981 -0.048893 -0.030693 -0.083625 0.035825 0.047800 9.256268 9.826783 0.969959 -2.107268 10.374420 0.841200 7.567602 -0.001322 176 O 7.041628 6.552377 13.056129 -0.587579 33.473657 0.50333598E+03 0.11890735E+05 8.190785 6.908327 0.588487 2.246221 0.995032 27.476750 71.372860 0.729183 0.355565 -1.142832 -0.004069 -0.003745 0.010335 0.011722 -0.010401 -0.000124 -0.022038 0.173375 0.081441 -0.104560 0.030792 0.073768 9.140190 12.399695 1.040070 -3.992226 5.711250 0.132336 9.309625 0.000899 177 O 3.702599 4.715885 1.570483 -0.522846 31.872294 0.49901901E+03 0.11761436E+05 7.906812 6.887652 0.581988 2.252777 0.997495 26.707338 69.256214 0.728964 0.356498 -1.142274 0.004076 0.009196 0.011949 0.015619 -0.029559 0.023436 0.024191 0.099843 0.109920 -0.083709 0.025985 0.057724 8.594015 9.607030 -0.217572 4.362853 5.956613 -0.355507 10.218402 0.051305 178 O 5.002124 4.520414 3.343226 -0.616756 41.191691 0.58807504E+03 0.14428655E+05 9.425251 7.497774 0.347089 2.162081 0.994437 28.039397 73.974744 0.696386 0.358479 -1.141688 -0.059886 0.008472 -0.029956 0.067494 -0.055032 -0.019147 -0.006353 0.033070 0.134327 -0.082023 0.028101 0.053922 10.862170 8.293660 -2.587036 4.188495 8.661511 -4.571191 15.631339 0.009035 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 5.998340 The total net atomic charge of the unit cell is -0.000003 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= 66866 The rms potential error without charges in kcal/mol is= 7.10724 The rms potential error with partial charges in kcal/mol is= 0.78655 The RRMSE value at monopole order= 0.11067 The rms potential error with partial charges and cloud penetration in kcal/mol is= 0.77880 The RRMSE value at monopole order with cloud penetration is= 0.10958 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.56516 The RRMSE value at dipole order= 0.07952 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.55538 The RRMSE value at dipole order with cloud penetration= 0.07814 ****************************************************** 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.