142 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 7.663400 0.000000 0.000000 }, { 0.000000 9.682500 0.000000 }, { 0.000000 0.000000 27.110500 }] Fe 3.831700 4.841250 25.582823 1.126659 Fe 3.831700 4.841250 15.082927 0.762031 Fe 3.831700 4.841250 1.527677 0.783919 Fe 3.831700 4.841250 12.027573 0.763654 Ag 0.000000 0.000000 20.332875 0.500193 Ag 0.000000 0.000000 6.777625 0.499444 H 0.291209 6.098039 23.789464 0.186768 H 0.045980 7.621096 24.212388 0.172136 H 0.238332 6.499862 25.337473 0.195902 H 5.303839 2.093357 0.650652 0.095887 H 3.561182 7.887365 21.634179 0.165028 H 2.262236 7.088558 22.119457 0.182279 H 2.667630 8.463473 22.829752 0.187625 H 7.372191 3.584462 23.789464 0.186770 H 7.617420 2.061404 24.212388 0.172140 H 7.425068 3.182638 25.337473 0.195904 H 2.359561 7.589144 0.650652 0.095884 H 4.102218 1.795135 21.634179 0.165029 H 5.401164 2.593942 22.119457 0.182279 H 4.995770 1.219027 22.829752 0.187626 H 7.372191 6.098039 16.876286 0.186318 H 7.617420 7.621096 16.453362 0.172747 H 7.425068 6.499862 15.328277 0.194628 H 2.359561 2.093357 12.904598 0.100709 H 4.102218 7.887365 19.031571 0.166618 H 5.401164 7.088558 18.546293 0.181019 H 4.995770 8.463473 17.835998 0.185924 H 0.291209 3.584462 16.876286 0.186320 H 0.045980 2.061404 16.453362 0.172751 H 0.238332 3.182638 15.328277 0.194628 H 5.303839 7.589144 12.904598 0.100710 H 3.561182 1.795135 19.031571 0.166619 H 2.262236 2.593942 18.546293 0.181019 H 2.667630 1.219027 17.835998 0.185926 H 7.372191 3.584462 3.321036 0.186557 H 7.617420 2.061404 2.898112 0.173150 H 7.425068 3.182638 1.773027 0.195098 H 2.359561 7.589144 26.459848 0.094867 H 4.102218 1.795135 5.476321 0.166614 H 5.401164 2.593942 4.991043 0.181153 H 4.995770 1.219027 4.280748 0.186108 H 0.291209 6.098039 3.321036 0.186561 H 0.045980 7.621096 2.898112 0.173154 H 0.238332 6.499862 1.773027 0.195098 H 5.303839 2.093357 26.459848 0.094870 H 3.561182 7.887365 5.476321 0.166614 H 2.262236 7.088558 4.991043 0.181153 H 2.667630 8.463473 4.280748 0.186109 H 0.291209 3.584462 10.234214 0.186642 H 0.045980 2.061404 10.657138 0.172845 H 0.238332 3.182638 11.782223 0.194306 H 5.303839 7.589144 14.205902 0.100438 H 3.561182 1.795135 8.078929 0.167200 H 2.262236 2.593942 8.564207 0.181427 H 2.667630 1.219027 9.274502 0.185846 H 7.372191 6.098039 10.234214 0.186645 H 7.617420 7.621096 10.657138 0.172850 H 7.425068 6.499862 11.782223 0.194306 H 2.359561 2.093357 14.205902 0.100438 H 4.102218 7.887365 8.078929 0.167200 H 5.401164 7.088558 8.564207 0.181427 H 4.995770 8.463473 9.274502 0.185847 C 7.533122 6.686735 24.450960 -0.574723 C 6.069413 6.447577 24.461804 0.507278 C 5.244831 7.015940 23.456005 -0.346989 C 3.856223 6.881353 23.409917 0.495725 C 3.012483 7.648207 22.409539 -0.572333 C 5.878594 7.819587 22.477316 0.316520 C 0.130278 2.995766 24.450960 -0.574723 C 1.593987 3.234923 24.461804 0.507271 C 2.418569 2.666560 23.456005 -0.346986 C 3.807177 2.801147 23.409917 0.495718 C 4.650917 2.034293 22.409539 -0.572332 C 1.784806 1.862913 22.477316 0.316521 C 0.130278 6.686735 16.214790 -0.569085 C 1.593987 6.447577 16.203946 0.488545 C 2.418569 7.015940 17.209745 -0.347407 C 3.807177 6.881353 17.255833 0.477225 C 4.650917 7.648207 18.256211 -0.566197 C 1.784806 7.819587 18.188434 0.314389 C 7.533122 2.995766 16.214790 -0.569087 C 6.069413 3.234923 16.203946 0.488546 C 5.244831 2.666560 17.209745 -0.347407 C 3.856223 2.801147 17.255833 0.477227 C 3.012483 2.034293 18.256211 -0.566198 C 5.878594 1.862913 18.188434 0.314389 C 0.130278 2.995766 2.659540 -0.568901 C 1.593987 3.234923 2.648696 0.489166 C 2.418569 2.666560 3.654495 -0.347234 C 3.807177 2.801147 3.700583 0.478127 C 4.650917 2.034293 4.700961 -0.566177 C 1.784806 1.862913 4.633184 0.314105 C 7.533122 6.686735 2.659540 -0.568903 C 6.069413 6.447577 2.648696 0.489167 C 5.244831 7.015940 3.654495 -0.347234 C 3.856223 6.881353 3.700583 0.478134 C 3.012483 7.648207 4.700961 -0.566180 C 5.878594 7.819587 4.633184 0.314104 C 7.533122 2.995766 10.895710 -0.569055 C 6.069413 3.234923 10.906554 0.488709 C 5.244831 2.666560 9.900755 -0.347032 C 3.856223 2.801147 9.854667 0.477645 C 3.012483 2.034293 8.854289 -0.566031 C 5.878594 1.862913 8.922066 0.313531 C 0.130278 6.686735 10.895710 -0.569057 C 1.593987 6.447577 10.906554 0.488710 C 2.418569 7.015940 9.900755 -0.347032 C 3.807177 6.881353 9.854667 0.477647 C 4.650917 7.648207 8.854289 -0.566032 C 1.784806 7.819587 8.922066 0.313531 C 4.605703 2.322832 0.000000 -0.204289 C 3.057697 7.359668 0.000000 -0.204268 C 3.057697 2.322832 13.555250 -0.207897 C 4.605703 7.359668 13.555250 -0.207892 N 6.395107 8.436362 21.645023 -0.425989 N 1.268293 1.246138 21.645023 -0.425988 N 1.268293 8.436362 19.020727 -0.430973 N 6.395107 1.246138 19.020727 -0.430973 N 1.268293 1.246138 5.465477 -0.430018 N 6.395107 8.436362 5.465477 -0.430018 N 6.395107 1.246138 8.089773 -0.429211 N 1.268293 8.436362 8.089773 -0.429210 O 5.630300 5.699120 25.365397 -0.455012 O 3.201002 6.169689 24.204526 -0.480772 O 2.033100 3.983381 25.365397 -0.455009 O 4.462398 3.512811 24.204526 -0.480766 O 2.033100 5.699120 15.300353 -0.389246 O 4.462398 6.169689 16.461224 -0.414786 O 5.630300 3.983381 15.300353 -0.389246 O 3.201002 3.512811 16.461224 -0.414786 O 2.033100 3.983381 1.745103 -0.388933 O 4.462398 3.512811 2.905974 -0.415546 O 5.630300 5.699120 1.745103 -0.388934 O 3.201002 6.169689 2.905974 -0.415554 O 5.630300 3.983381 11.810147 -0.389772 O 3.201002 3.512811 10.649276 -0.414914 O 2.033100 5.699120 11.810147 -0.389772 O 4.462398 6.169689 10.649276 -0.414913 O 4.404922 3.742286 0.000000 -0.396686 O 3.258478 5.940214 0.000000 -0.396668 O 3.258478 3.742286 13.555250 -0.309581 O 4.404922 5.940214 13.555250 -0.309587 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 Fe 3.831700 4.841250 25.582823 1.126659 84.397297 0.14891094E+04 0.45262486E+05 16.863547 13.499406 0.314338 1.957805 0.996331 47.834947 132.407329 0.439097 0.458917 -1.092911 0.000001 -0.000003 0.014242 0.014242 -0.048456 0.000018 0.000008 0.032008 -0.161692 -0.053897 -0.024081 0.077979 20.019121 15.501368 2.751069 -0.000006 19.095030 -0.000001 25.460966 5.443312 2 Fe 3.831700 4.841250 15.082927 0.762031 98.241531 0.18079225E+04 0.57775086E+05 18.505859 14.791123 0.234701 1.887050 0.996631 54.627886 155.845907 0.422369 0.453789 -1.094256 0.000000 0.000001 -0.009984 0.009984 -0.001465 0.000002 0.000003 0.115760 -0.080139 -0.044542 -0.026713 0.071255 21.984404 16.891102 -3.074179 -0.000004 20.891173 -0.000008 28.170939 -0.278658 3 Fe 3.831700 4.841250 1.527677 0.783919 97.120274 0.17783066E+04 0.56613147E+05 18.400287 14.694670 0.223421 1.885850 0.996749 54.291879 154.759939 0.422524 0.455349 -1.092957 0.000002 -0.000006 -0.015621 0.015621 0.015415 -0.000002 0.000001 0.122189 -0.049910 -0.054691 -0.016637 0.071328 21.859511 16.792105 3.026394 0.000005 20.827668 -0.000013 27.958759 -0.400360 4 Fe 3.831700 4.841250 12.027573 0.763654 98.179988 0.18065506E+04 0.57719883E+05 18.498734 14.785917 0.233696 1.887000 0.996629 54.595843 155.735592 0.422428 0.453814 -1.094249 0.000001 0.000001 0.010017 0.010017 -0.002081 -0.000003 -0.000003 0.116936 -0.079041 -0.045332 -0.026347 0.071678 21.975393 16.887479 -3.073570 0.000003 20.881412 0.000007 28.157288 -0.294080 5 Ag 0.000000 0.000000 20.332875 0.500193 238.431775 0.46540360E+04 0.17883001E+06 29.545119 22.196648 1.568496 2.156157 0.999549 82.411115 217.484523 0.401531 0.396987 -1.191931 0.000000 -0.000000 -0.001549 0.001549 0.001270 0.000000 -0.000000 0.026260 0.000063 -0.013202 0.000021 0.013181 36.262874 34.009840 -0.025436 0.000001 33.426301 -0.000006 41.352482 0.001408 6 Ag 0.000000 0.000000 6.777625 0.499444 238.653314 0.46579755E+04 0.17902136E+06 29.561791 22.205759 1.567671 2.155613 0.999554 82.443555 217.602818 0.401452 0.396977 -1.191924 0.000000 0.000000 -0.000690 0.000690 -0.000616 0.000000 0.000000 0.026051 -0.001066 -0.012862 -0.000355 0.013218 36.283362 34.028741 0.003650 0.000004 33.438495 0.000007 41.382850 -0.000146 7 H 0.291209 6.098039 23.789464 0.186768 1.013198 0.78535669E+01 0.77220727E+02 1.724916 1.683346 -1.062346 2.404683 0.997311 3.351706 9.582015 0.460392 1.353041 -0.694817 0.007371 -0.011708 -0.006632 0.015342 -0.003116 -0.002653 0.007421 -0.006934 0.010932 -0.006493 -0.004639 0.011132 1.732668 1.779015 -0.263580 -0.278964 1.755319 0.266445 1.663671 -0.000046 8 H 0.045980 7.621096 24.212388 0.172136 1.024656 0.76886432E+01 0.74474448E+02 1.671363 1.612907 -0.936614 2.446991 0.999429 3.256757 8.953358 0.498366 1.268820 -0.712940 0.001222 0.014598 0.000537 0.014659 0.000433 -0.001027 0.000589 -0.009605 -0.017120 -0.006003 -0.001695 0.007697 1.688927 1.522863 0.165961 -0.011920 2.129450 -0.236081 1.414469 0.000114 9 H 0.238332 6.499862 25.337473 0.195902 0.861520 0.61536134E+01 0.56934114E+02 1.549009 1.490258 -0.975543 2.459825 0.998705 3.123822 8.666817 0.489148 1.353393 -0.694676 0.004044 -0.006439 0.018172 0.019699 -0.001930 0.002885 -0.000864 0.002355 0.020631 -0.005740 -0.002124 0.007864 1.571248 1.542068 -0.060511 0.325419 1.293458 -0.127783 1.878217 -0.000102 10 H 5.303839 2.093357 0.650652 0.095887 1.295177 0.10161956E+02 0.10573613E+03 1.941945 1.840683 -1.123387 2.325522 0.996473 3.828667 10.975571 0.470813 1.250293 -0.714239 0.051882 -0.001757 0.002954 0.051996 -0.015920 0.004676 0.007463 -0.014241 -0.029664 -0.019420 -0.003410 0.022831 1.976793 1.821017 -0.204298 0.374753 1.659007 -0.215894 2.450357 0.004757 11 H 3.561182 7.887365 21.634179 0.165028 0.960609 0.70522451E+01 0.67580554E+02 1.659394 1.588017 -1.071150 2.379430 0.998653 3.440242 9.746912 0.476648 1.340955 -0.695556 0.009646 0.000679 -0.011388 0.014940 -0.000606 -0.003961 -0.000819 -0.002629 0.004940 -0.004806 0.000624 0.004182 1.688709 1.651072 0.120851 -0.352220 1.407339 -0.209847 2.007717 0.000613 12 H 2.262236 7.088558 22.119457 0.182279 1.070408 0.81663601E+01 0.80360391E+02 1.733415 1.673136 -1.029479 2.417188 0.998550 3.248106 9.021430 0.484203 1.285480 -0.710110 -0.009275 -0.011447 -0.003218 0.015080 0.004541 0.002251 0.004058 -0.004696 -0.009048 -0.004908 -0.003582 0.008490 1.747963 2.033094 0.378375 0.190946 1.657440 0.082314 1.553355 -0.000095 13 H 2.667630 8.463473 22.829752 0.187625 0.928660 0.69229467E+01 0.65997174E+02 1.630271 1.581910 -0.923047 2.471089 0.999136 3.258452 9.190515 0.473989 1.355513 -0.694082 -0.004941 0.011649 0.008578 0.015287 -0.001120 -0.002210 0.005159 -0.008172 0.007789 -0.005963 -0.002295 0.008257 1.645514 1.480504 -0.271416 -0.119787 2.017581 0.218350 1.438456 -0.000210 14 H 7.372191 3.584462 23.789464 0.186770 1.013195 0.78535358E+01 0.77220342E+02 1.724912 1.683342 -1.062344 2.404685 0.997311 3.351699 9.581989 0.460393 1.353041 -0.694817 -0.007371 0.011708 -0.006632 0.015342 -0.003116 0.002653 -0.007421 -0.006934 0.010932 -0.006493 -0.004639 0.011132 1.732664 1.779011 -0.263579 0.278963 1.755314 -0.266443 1.663666 -0.000046 15 H 7.617420 2.061404 24.212388 0.172140 1.024649 0.76885675E+01 0.74473479E+02 1.671349 1.612894 -0.936608 2.446994 0.999429 3.256738 8.953271 0.498371 1.268813 -0.712942 -0.001222 -0.014598 0.000537 0.014659 0.000433 0.001027 -0.000589 -0.009605 -0.017119 -0.006002 -0.001695 0.007697 1.688913 1.522850 0.165959 0.011920 2.129430 0.236077 1.414458 0.000115 16 H 7.425068 3.182638 25.337473 0.195904 0.861507 0.61534946E+01 0.56932710E+02 1.548991 1.490242 -0.975518 2.459839 0.998705 3.123787 8.666681 0.489151 1.353389 -0.694677 -0.004044 0.006438 0.018172 0.019699 -0.001930 -0.002885 0.000864 0.002355 0.020631 -0.005739 -0.002125 0.007864 1.571229 1.542049 -0.060509 -0.325412 1.293445 0.127780 1.878192 -0.000101 17 H 2.359561 7.589144 0.650652 0.095884 1.295233 0.10162509E+02 0.10574331E+03 1.941995 1.840727 -1.123427 2.325496 0.996473 3.828777 10.975959 0.470809 1.250285 -0.714240 -0.051881 0.001758 0.002953 0.051994 -0.015920 -0.004675 -0.007464 -0.014241 -0.029665 -0.019421 -0.003411 0.022832 1.976845 1.821059 -0.204305 -0.374764 1.659047 0.215903 2.450430 0.004757 18 H 4.102218 1.795135 21.634179 0.165029 0.960610 0.70522495E+01 0.67580608E+02 1.659394 1.588017 -1.071150 2.379430 0.998653 3.440243 9.746916 0.476648 1.340955 -0.695556 -0.009646 -0.000679 -0.011388 0.014940 -0.000606 0.003961 0.000819 -0.002629 0.004940 -0.004806 0.000624 0.004182 1.688709 1.651073 0.120851 0.352219 1.407339 0.209847 2.007717 0.000613 19 H 5.401164 2.593942 22.119457 0.182279 1.070410 0.81663781E+01 0.80360608E+02 1.733417 1.673138 -1.029483 2.417186 0.998550 3.248109 9.021439 0.484203 1.285479 -0.710110 0.009275 0.011447 -0.003218 0.015080 0.004541 -0.002251 -0.004058 -0.004696 -0.009047 -0.004908 -0.003582 0.008490 1.747964 2.033095 0.378375 -0.190946 1.657441 -0.082314 1.553356 -0.000095 20 H 4.995770 1.219027 22.829752 0.187626 0.928659 0.69229292E+01 0.65996953E+02 1.630268 1.581906 -0.923044 2.471091 0.999136 3.258446 9.190488 0.473990 1.355511 -0.694082 0.004941 -0.011649 0.008578 0.015287 -0.001120 0.002210 -0.005159 -0.008172 0.007790 -0.005963 -0.002295 0.008257 1.645510 1.480500 -0.271415 0.119787 2.017576 -0.218350 1.438453 -0.000210 21 H 7.372191 6.098039 16.876286 0.186318 1.013435 0.78573287E+01 0.77281706E+02 1.726721 1.685027 -1.062854 2.405039 0.997228 3.353612 9.594929 0.459551 1.355096 -0.694421 -0.007529 -0.011726 0.007101 0.015640 0.002843 -0.002488 -0.007450 -0.007098 0.010927 -0.006373 -0.004679 0.011052 1.734466 1.780231 0.263765 -0.279226 1.757476 -0.267012 1.665692 0.000012 22 H 7.617420 7.621096 16.453362 0.172747 1.019956 0.76475381E+01 0.74006637E+02 1.669500 1.611282 -0.933627 2.450026 0.999404 3.250392 8.943317 0.497170 1.273071 -0.712060 -0.001668 0.014996 0.000081 0.015089 -0.000542 -0.001106 -0.000560 -0.009541 -0.017618 -0.006189 -0.001567 0.007756 1.686901 1.520929 -0.165097 -0.011888 2.126499 0.235758 1.413277 0.000115 23 H 7.425068 6.499862 15.328277 0.194628 0.868809 0.62188844E+01 0.57690836E+02 1.557565 1.497970 -0.976045 2.458482 0.998695 3.137795 8.717559 0.487963 1.353084 -0.694706 -0.004436 -0.006574 -0.018060 0.019725 0.002055 0.003027 0.000891 0.002377 0.020374 -0.005821 -0.002067 0.007887 1.580165 1.550309 0.061242 0.328412 1.299883 0.128922 1.890302 0.000018 24 H 2.359561 2.093357 12.904598 0.100709 1.271798 0.99302662E+01 0.10268561E+03 1.916300 1.818098 -1.057332 2.357650 0.997119 3.778451 10.782347 0.474518 1.248260 -0.714848 -0.051047 -0.004702 -0.002755 0.051337 0.016272 0.005251 -0.006583 -0.015288 -0.030802 -0.019695 -0.003653 0.023348 1.950136 1.798407 0.199378 0.367615 1.637231 0.210383 2.414771 0.003531 25 H 4.102218 7.887365 19.031571 0.166618 0.953114 0.69866085E+01 0.66824765E+02 1.654269 1.583519 -1.069641 2.382512 0.998579 3.428008 9.717066 0.475799 1.345896 -0.694610 -0.009640 0.001286 0.011907 0.015374 0.000737 -0.003747 0.001109 -0.002694 0.004908 -0.004744 0.000714 0.004031 1.683313 1.646340 -0.120056 -0.350557 1.403213 0.208318 2.000385 0.000052 26 H 5.401164 7.088558 18.546293 0.181019 1.074216 0.82016543E+01 0.80790397E+02 1.737091 1.676414 -1.025496 2.418463 0.998553 3.254239 9.041497 0.483900 1.284968 -0.710219 0.009584 -0.011507 0.003298 0.015335 -0.004602 0.002181 -0.004100 -0.004349 -0.009175 -0.004992 -0.003488 0.008479 1.751731 2.038118 -0.379748 0.191842 1.660805 -0.082940 1.556271 0.000015 27 H 4.995770 8.463473 17.835998 0.185924 0.931190 0.69451332E+01 0.66247164E+02 1.631756 1.583287 -0.918850 2.472245 0.999149 3.262366 9.197651 0.474405 1.353537 -0.694487 0.004939 0.011981 -0.008775 0.015650 0.001027 -0.002323 -0.005272 -0.007979 0.007957 -0.005970 -0.002373 0.008343 1.646932 1.481817 0.271911 -0.119946 2.019415 -0.218844 1.439565 0.000071 28 H 0.291209 3.584462 16.876286 0.186320 1.013431 0.78572959E+01 0.77281304E+02 1.726717 1.685024 -1.062852 2.405040 0.997229 3.353606 9.594908 0.459552 1.355096 -0.694421 0.007529 0.011726 0.007101 0.015640 0.002843 0.002488 0.007450 -0.007098 0.010927 -0.006373 -0.004679 0.011051 1.734462 1.780227 0.263764 0.279225 1.757472 0.267011 1.665688 0.000012 29 H 0.045980 2.061404 16.453362 0.172751 1.019951 0.76474969E+01 0.74006135E+02 1.669494 1.611277 -0.933622 2.450029 0.999404 3.250383 8.943285 0.497171 1.273070 -0.712060 0.001668 -0.014996 0.000081 0.015089 -0.000542 0.001106 0.000560 -0.009541 -0.017618 -0.006189 -0.001567 0.007756 1.686895 1.520924 -0.165096 0.011888 2.126490 -0.235756 1.413272 0.000115 30 H 0.238332 3.182638 15.328277 0.194628 0.868808 0.62188768E+01 0.57690754E+02 1.557564 1.497969 -0.976046 2.458482 0.998695 3.137794 8.717558 0.487963 1.353085 -0.694705 0.004436 0.006574 -0.018060 0.019725 0.002055 -0.003027 -0.000891 0.002377 0.020374 -0.005821 -0.002067 0.007887 1.580164 1.550308 0.061242 -0.328412 1.299883 -0.128922 1.890301 0.000019 31 H 5.303839 7.589144 12.904598 0.100710 1.271805 0.99303289E+01 0.10268642E+03 1.916306 1.818103 -1.057339 2.357647 0.997119 3.778461 10.782383 0.474517 1.248259 -0.714848 0.051047 0.004702 -0.002755 0.051337 0.016272 -0.005251 0.006583 -0.015288 -0.030802 -0.019695 -0.003653 0.023348 1.950142 1.798412 0.199379 -0.367617 1.637236 -0.210385 2.414779 0.003530 32 H 3.561182 1.795135 19.031571 0.166619 0.953114 0.69866086E+01 0.66824768E+02 1.654269 1.583519 -1.069642 2.382511 0.998579 3.428008 9.717067 0.475799 1.345896 -0.694610 0.009640 -0.001286 0.011907 0.015374 0.000737 0.003747 -0.001109 -0.002694 0.004908 -0.004744 0.000714 0.004031 1.683313 1.646340 -0.120056 0.350557 1.403213 -0.208317 2.000385 0.000052 33 H 2.262236 2.593942 18.546293 0.181019 1.074216 0.82016527E+01 0.80790377E+02 1.737091 1.676414 -1.025495 2.418464 0.998553 3.254239 9.041497 0.483900 1.284968 -0.710219 -0.009584 0.011507 0.003298 0.015334 -0.004602 -0.002181 0.004100 -0.004349 -0.009175 -0.004992 -0.003488 0.008479 1.751731 2.038118 -0.379748 -0.191842 1.660805 0.082940 1.556271 0.000015 34 H 2.667630 1.219027 17.835998 0.185926 0.931189 0.69451211E+01 0.66247020E+02 1.631754 1.583286 -0.918849 2.472246 0.999149 3.262363 9.197641 0.474405 1.353537 -0.694487 -0.004939 -0.011981 -0.008775 0.015650 0.001027 0.002323 0.005272 -0.007979 0.007957 -0.005970 -0.002373 0.008343 1.646931 1.481815 0.271911 0.119946 2.019413 0.218843 1.439564 0.000071 35 H 7.372191 3.584462 3.321036 0.186557 1.012770 0.78511138E+01 0.77205046E+02 1.725995 1.684398 -1.063138 2.405065 0.997235 3.351833 9.588770 0.459623 1.355157 -0.694415 -0.007607 0.011621 0.007124 0.015610 -0.002812 -0.002458 0.007482 -0.007024 0.011113 -0.006359 -0.004709 0.011068 1.733673 1.779504 -0.263681 -0.278987 1.756779 0.266821 1.664736 -0.000045 36 H 7.617420 2.061404 2.898112 0.173150 1.019649 0.76467005E+01 0.74014696E+02 1.670960 1.612640 -0.934067 2.450287 0.999396 3.250994 8.953136 0.496170 1.275357 -0.711566 -0.001763 -0.014993 0.000088 0.015097 0.000499 -0.001152 0.000455 -0.009488 -0.017720 -0.006230 -0.001505 0.007735 1.688416 1.522332 0.165444 -0.011839 2.128715 -0.236066 1.414201 0.000083 37 H 7.425068 3.182638 1.773027 0.195098 0.863970 0.61763671E+01 0.57208885E+02 1.553302 1.494115 -0.965261 2.464315 0.998772 3.129960 8.694434 0.487876 1.355395 -0.694280 -0.004814 0.006500 -0.018192 0.019909 -0.002090 0.003258 -0.000957 0.003028 0.020724 -0.006072 -0.002096 0.008168 1.575671 1.546082 -0.061025 0.327179 1.296647 -0.128522 1.884286 -0.000035 38 H 2.359561 7.589144 26.459848 0.094867 1.302091 0.10224943E+02 0.10651486E+03 1.945002 1.843278 -1.130970 2.320404 0.996520 3.838621 10.996609 0.471851 1.246098 -0.715115 -0.051919 0.005244 -0.002145 0.052227 -0.016110 0.005073 0.005551 -0.015735 -0.031418 -0.018952 -0.004340 0.023291 1.979924 1.823872 -0.204971 0.375677 1.661388 -0.216316 2.454511 0.003840 39 H 4.102218 1.795135 5.476321 0.166614 0.951679 0.69725733E+01 0.66649205E+02 1.651995 1.581465 -1.065443 2.384565 0.998606 3.423240 9.696837 0.476373 1.345108 -0.694793 -0.009606 -0.001284 0.011968 0.015400 -0.000733 -0.003807 -0.001157 -0.002669 0.005248 -0.004809 0.000643 0.004166 1.680940 1.644023 0.119858 -0.349792 1.401495 -0.207929 1.997302 0.000056 40 H 5.401164 2.593942 4.991043 0.181153 1.073664 0.81962539E+01 0.80723441E+02 1.736477 1.675853 -1.025843 2.418414 0.998551 3.253082 9.037342 0.483988 1.284954 -0.710225 0.009595 0.011473 0.003374 0.015332 0.004617 0.002190 0.004132 -0.004316 -0.009085 -0.004998 -0.003500 0.008498 1.751103 2.037190 0.379494 0.191907 1.660222 0.082940 1.555898 -0.000025 41 H 4.995770 1.219027 4.280748 0.186108 0.930653 0.69411007E+01 0.66205967E+02 1.631798 1.583368 -0.919348 2.472204 0.999142 3.262642 9.201362 0.474101 1.354461 -0.694296 0.004976 -0.011974 -0.008735 0.015635 -0.001054 -0.002326 0.005210 -0.007970 0.007696 -0.005930 -0.002337 0.008267 1.646962 1.481791 -0.271838 -0.119819 2.019556 0.218700 1.439540 0.000023 42 H 0.291209 6.098039 3.321036 0.186561 1.012761 0.78510244E+01 0.77203948E+02 1.725984 1.684388 -1.063128 2.405071 0.997236 3.351816 9.588708 0.459625 1.355156 -0.694415 0.007607 -0.011621 0.007124 0.015610 -0.002812 0.002458 -0.007482 -0.007023 0.011112 -0.006359 -0.004709 0.011068 1.733663 1.779492 -0.263678 0.278984 1.756768 -0.266819 1.664727 -0.000045 43 H 0.045980 7.621096 2.898112 0.173154 1.019647 0.76466828E+01 0.74014510E+02 1.670959 1.612639 -0.934065 2.450289 0.999396 3.250994 8.953146 0.496169 1.275359 -0.711565 0.001763 0.014993 0.000088 0.015097 0.000499 0.001152 -0.000455 -0.009488 -0.017720 -0.006230 -0.001505 0.007735 1.688415 1.522332 0.165444 0.011838 2.128713 0.236067 1.414202 0.000083 44 H 0.238332 6.499862 1.773027 0.195098 0.863978 0.61764486E+01 0.57209863E+02 1.553315 1.494127 -0.965280 2.464305 0.998772 3.129986 8.694540 0.487873 1.355399 -0.694279 0.004813 -0.006500 -0.018192 0.019908 -0.002090 -0.003258 0.000957 0.003028 0.020725 -0.006072 -0.002096 0.008167 1.575685 1.546096 -0.061026 -0.327184 1.296656 0.128524 1.884303 -0.000036 45 H 5.303839 2.093357 26.459848 0.094870 1.302024 0.10224280E+02 0.10650628E+03 1.944946 1.843229 -1.130932 2.320431 0.996520 3.838493 10.996172 0.471853 1.246111 -0.715113 0.051920 -0.005244 -0.002147 0.052228 -0.016110 -0.005073 -0.005551 -0.015734 -0.031416 -0.018951 -0.004339 0.023290 1.979866 1.823824 -0.204962 -0.375664 1.661343 0.216307 2.454430 0.003840 46 H 3.561182 7.887365 5.476321 0.166614 0.951679 0.69725725E+01 0.66649194E+02 1.651995 1.581465 -1.065445 2.384565 0.998606 3.423240 9.696836 0.476373 1.345108 -0.694793 0.009605 0.001284 0.011968 0.015399 -0.000733 0.003807 0.001157 -0.002669 0.005248 -0.004809 0.000643 0.004166 1.680940 1.644023 0.119858 0.349792 1.401494 0.207929 1.997302 0.000056 47 H 2.262236 7.088558 4.991043 0.181153 1.073660 0.81962118E+01 0.80722928E+02 1.736473 1.675849 -1.025835 2.418419 0.998551 3.253075 9.037319 0.483988 1.284955 -0.710225 -0.009594 -0.011473 0.003373 0.015332 0.004617 -0.002190 -0.004132 -0.004316 -0.009085 -0.004998 -0.003500 0.008498 1.751099 2.037185 0.379492 -0.191906 1.660218 -0.082940 1.555895 -0.000024 48 H 2.667630 8.463473 4.280748 0.186109 0.930651 0.69410835E+01 0.66205765E+02 1.631796 1.583366 -0.919347 2.472205 0.999142 3.262639 9.201353 0.474101 1.354462 -0.694296 -0.004976 0.011974 -0.008735 0.015635 -0.001054 0.002326 -0.005210 -0.007970 0.007696 -0.005930 -0.002337 0.008267 1.646960 1.481790 -0.271837 0.119818 2.019553 -0.218699 1.439538 0.000023 49 H 0.291209 3.584462 10.234214 0.186642 1.011552 0.78385414E+01 0.77050394E+02 1.724691 1.683125 -1.061260 2.406146 0.997242 3.349461 9.579998 0.459767 1.355278 -0.694401 0.007542 0.011726 -0.007228 0.015705 0.002846 -0.002496 -0.007485 -0.007078 0.011048 -0.006389 -0.004707 0.011096 1.732398 1.777889 0.263244 -0.278681 1.755408 -0.266581 1.663899 0.000005 50 H 0.045980 2.061404 10.657138 0.172845 1.020152 0.76495401E+01 0.74032582E+02 1.669873 1.611619 -0.934779 2.449566 0.999399 3.250648 8.945100 0.497047 1.273271 -0.712015 0.001692 -0.014994 -0.000159 0.015090 -0.000564 -0.001116 -0.000572 -0.009540 -0.017631 -0.006200 -0.001561 0.007761 1.687286 1.521254 -0.165183 -0.011903 2.126969 0.235942 1.413634 0.000108 51 H 0.238332 3.182638 11.782223 0.194306 0.869841 0.62279091E+01 0.57792478E+02 1.558390 1.498719 -0.976360 2.458010 0.998689 3.139784 8.722945 0.488031 1.352475 -0.694820 0.004433 0.006573 0.017976 0.019647 0.002040 0.003032 0.000894 0.002409 0.020338 -0.005809 -0.002073 0.007881 1.581025 1.551198 0.061326 0.328720 1.300523 0.129086 1.891354 0.000020 52 H 5.303839 7.589144 14.205902 0.100438 1.273332 0.99451019E+01 0.10287293E+03 1.917374 1.819074 -1.057880 2.357075 0.997123 3.781039 10.789975 0.474560 1.247737 -0.714954 0.051052 0.004675 0.002655 0.051335 0.016289 0.005256 -0.006636 -0.015281 -0.030840 -0.019740 -0.003634 0.023374 1.951237 1.799430 0.199587 0.367919 1.638138 0.210582 2.416144 0.003557 53 H 3.561182 1.795135 8.078929 0.167200 0.949561 0.69536467E+01 0.66428494E+02 1.650219 1.579881 -1.065168 2.385315 0.998593 3.419085 9.684718 0.476318 1.346069 -0.694613 0.009582 -0.001286 -0.012111 0.015497 0.000743 -0.003805 0.001182 -0.002707 0.005218 -0.004827 0.000668 0.004159 1.679081 1.642285 -0.119567 -0.349264 1.400028 0.207408 1.994929 0.000008 54 H 2.262236 2.593942 8.564207 0.181427 1.072060 0.81808330E+01 0.80535550E+02 1.735041 1.674531 -1.023749 2.419734 0.998563 3.250044 9.027584 0.484056 1.285346 -0.710154 -0.009604 0.011514 -0.003481 0.015392 -0.004629 0.002191 -0.004115 -0.004371 -0.009157 -0.004997 -0.003518 0.008515 1.749629 2.035273 -0.379050 0.191635 1.658969 -0.082941 1.554644 -0.000005 55 H 2.667630 1.219027 9.274502 0.185846 0.932364 0.69562153E+01 0.66378240E+02 1.632929 1.584378 -0.920434 2.471295 0.999148 3.264393 9.204633 0.474327 1.353243 -0.694536 -0.004957 -0.011950 0.008626 0.015549 0.001044 -0.002316 -0.005249 -0.007997 0.008030 -0.005980 -0.002352 0.008332 1.648115 1.482809 0.272241 -0.119974 2.021112 -0.218983 1.440424 0.000064 56 H 7.372191 6.098039 10.234214 0.186645 1.011548 0.78385047E+01 0.77049948E+02 1.724687 1.683121 -1.061258 2.406148 0.997242 3.349454 9.579975 0.459768 1.355278 -0.694401 -0.007542 -0.011726 -0.007228 0.015705 0.002846 0.002496 0.007485 -0.007078 0.011048 -0.006389 -0.004707 0.011096 1.732394 1.777884 0.263243 0.278680 1.755403 0.266580 1.663895 0.000005 57 H 7.617420 7.621096 10.657138 0.172850 1.020146 0.76494821E+01 0.74031878E+02 1.669865 1.611612 -0.934774 2.449569 0.999399 3.250638 8.945063 0.497049 1.273269 -0.712016 -0.001692 0.014993 -0.000159 0.015089 -0.000564 0.001116 0.000572 -0.009540 -0.017631 -0.006199 -0.001561 0.007761 1.687278 1.521248 -0.165182 0.011903 2.126958 -0.235941 1.413628 0.000108 58 H 7.425068 6.499862 11.782223 0.194306 0.869840 0.62279010E+01 0.57792389E+02 1.558389 1.498718 -0.976361 2.458010 0.998689 3.139783 8.722944 0.488031 1.352476 -0.694820 -0.004433 -0.006573 0.017976 0.019647 0.002040 -0.003032 -0.000894 0.002409 0.020338 -0.005809 -0.002073 0.007881 1.581024 1.551197 0.061326 -0.328719 1.300523 -0.129087 1.891352 0.000020 59 H 2.359561 2.093357 14.205902 0.100438 1.273325 0.99450330E+01 0.10287203E+03 1.917367 1.819068 -1.057871 2.357079 0.997123 3.781028 10.789933 0.474561 1.247737 -0.714954 -0.051052 -0.004675 0.002655 0.051335 0.016289 -0.005256 0.006636 -0.015281 -0.030840 -0.019740 -0.003634 0.023374 1.951230 1.799423 0.199585 -0.367917 1.638132 -0.210580 2.416134 0.003558 60 H 4.102218 7.887365 8.078929 0.167200 0.949561 0.69536398E+01 0.66428413E+02 1.650218 1.579880 -1.065168 2.385316 0.998593 3.419084 9.684715 0.476318 1.346069 -0.694613 -0.009582 0.001286 -0.012111 0.015497 0.000743 0.003805 -0.001182 -0.002707 0.005218 -0.004827 0.000668 0.004159 1.679080 1.642285 -0.119567 0.349263 1.400027 -0.207408 1.994928 0.000008 61 H 5.401164 7.088558 8.564207 0.181427 1.072060 0.81808384E+01 0.80535619E+02 1.735042 1.674532 -1.023750 2.419734 0.998563 3.250045 9.027589 0.484056 1.285347 -0.710154 0.009604 -0.011514 -0.003481 0.015392 -0.004629 -0.002191 0.004115 -0.004371 -0.009157 -0.004997 -0.003518 0.008515 1.749630 2.035274 -0.379050 -0.191635 1.658970 0.082941 1.554645 -0.000005 62 H 4.995770 8.463473 9.274502 0.185847 0.932363 0.69562012E+01 0.66378073E+02 1.632927 1.584377 -0.920433 2.471296 0.999148 3.264390 9.204623 0.474327 1.353243 -0.694536 0.004957 0.011950 0.008626 0.015549 0.001044 0.002316 0.005249 -0.007997 0.008030 -0.005980 -0.002352 0.008332 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0.045015 -0.029340 -0.003325 0.053835 -0.010116 -0.031614 0.011311 -0.090293 0.103648 -0.072243 0.020346 0.051897 9.776674 8.694176 -2.588910 -2.462899 10.318085 4.996636 10.317761 0.000347 137 O 2.033100 5.699120 11.810147 -0.389772 33.240576 0.47387058E+03 0.11052541E+05 8.291324 6.810665 0.240778 2.172640 0.996008 25.434278 66.142941 0.715407 0.367071 -1.131158 0.015049 0.023017 -0.033919 0.043667 -0.028973 0.054736 0.007548 -0.059158 -0.010482 -0.078605 0.027369 0.051236 9.349181 9.468040 -3.174049 2.849103 8.784615 -3.796508 9.794888 -0.000465 138 O 4.462398 6.169689 10.649276 -0.414913 35.274758 0.51013310E+03 0.12105353E+05 8.611747 7.046426 0.230638 2.160630 0.995536 25.881190 67.626034 0.707174 0.364994 -1.134106 -0.045015 0.029340 -0.003325 0.053835 -0.010116 0.031614 -0.011311 -0.090293 0.103648 -0.072243 0.020345 0.051898 9.776679 8.694181 -2.588912 2.462901 10.318090 -4.996639 10.317768 0.000347 139 O 4.404922 3.742286 0.000000 -0.396686 40.734780 0.62802431E+03 0.15765374E+05 9.625080 7.871390 -0.307935 1.958766 0.996432 27.545096 75.070382 0.659509 0.369963 -1.125447 0.041076 -0.131962 0.027704 0.140956 -0.018812 -0.006632 0.006657 -0.077209 -0.137587 -0.047327 -0.019116 0.066443 10.814369 6.849669 -2.744483 0.001488 13.480824 0.000940 12.112614 0.150493 140 O 3.258478 5.940214 0.000000 -0.396668 40.734563 0.62801961E+03 0.15765228E+05 9.625048 7.871360 -0.307871 1.958784 0.996432 27.545005 75.070092 0.659510 0.369962 -1.125447 -0.041080 0.131958 0.027702 0.140954 -0.018801 0.006627 -0.006656 -0.077180 -0.137609 -0.047332 -0.019097 0.066429 10.814334 6.849654 -2.744494 -0.001489 13.480798 -0.000946 12.112550 0.150511 141 O 3.258478 3.742286 13.555250 -0.309581 37.825041 0.57571482E+03 0.14124685E+05 9.138637 7.517715 -0.118170 2.031402 0.997345 26.434322 70.947093 0.678171 0.368125 -1.128184 -0.033183 -0.117733 0.000011 0.122320 0.014308 0.000028 0.000058 -0.069918 -0.132266 -0.044089 -0.015729 0.059818 10.237018 6.523608 2.562713 0.000032 12.750744 -0.000258 11.436703 0.083685 142 O 4.404922 5.940214 13.555250 -0.309587 37.825281 0.57571908E+03 0.14124819E+05 9.138683 7.517749 -0.118175 2.031399 0.997345 26.434412 70.947469 0.678168 0.368126 -1.128183 0.033181 0.117734 0.000010 0.122321 0.014310 -0.000028 -0.000058 -0.069920 -0.132260 -0.044087 -0.015732 0.059819 10.237074 6.523638 2.562727 -0.000032 12.750807 0.000258 11.436776 0.083692 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 6.739031 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= 17743 The rms potential error without charges in kcal/mol is= 4.52408 The rms potential error with partial charges in kcal/mol is= 1.99786 The RRMSE value at monopole order= 0.44160 The rms potential error with partial charges and cloud penetration in kcal/mol is= 2.00466 The RRMSE value at monopole order with cloud penetration is= 0.44311 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.91000 The RRMSE value at dipole order= 0.20115 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.91082 The RRMSE value at dipole order with cloud penetration= 0.20133 ****************************************************** 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.