190 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 15.238000 0.000000 0.000000 }, { -7.619000 13.196495 0.000000 }, { 0.000000 0.000000 15.663000 }] Eu 7.619000 4.398920 11.747250 1.135559 Eu -0.000000 8.797575 11.747250 1.135559 Eu -0.000000 8.797575 3.915750 1.135559 Eu 7.619000 4.398920 3.915750 1.135559 Fe 3.809500 6.598247 7.831500 1.216212 Fe -3.809500 6.598247 7.831500 1.216217 Fe 7.619000 0.000000 7.831500 1.216240 Fe -3.809500 6.598247 0.000000 1.216050 Fe 3.809500 6.598247 0.000000 1.216065 Fe 7.619000 0.000000 0.000000 1.215985 H 3.949690 0.741643 13.239934 0.124771 H 6.286437 9.405142 13.239934 0.124772 H 12.620873 3.049710 13.239934 0.124769 H 3.669310 12.454852 13.239934 0.124771 H 1.332563 3.791353 13.239934 0.124771 H -5.001874 10.146785 13.239934 0.124769 H -3.669310 12.454852 10.254566 0.124770 H -1.332563 3.791353 10.254566 0.124772 H 5.001873 10.146785 10.254566 0.124771 H 11.288310 0.741643 10.254566 0.124770 H 8.951563 9.405142 10.254566 0.124772 H 2.617127 3.049710 10.254566 0.124771 H 3.669310 12.454852 2.423066 0.124771 H 1.332563 3.791353 2.423066 0.124772 H -5.001874 10.146785 2.423066 0.124769 H 3.949690 0.741643 2.423066 0.124771 H 6.286437 9.405142 2.423066 0.124772 H 12.620873 3.049710 2.423066 0.124769 H 11.288310 0.741643 5.408434 0.124770 H 8.951563 9.405142 5.408434 0.124772 H 2.617127 3.049710 5.408434 0.124771 H -3.669310 12.454852 5.408434 0.124770 H -1.332563 3.791353 5.408434 0.124772 H 5.001873 10.146785 5.408434 0.124770 H 2.279986 1.316350 11.747250 0.096376 H 7.619000 10.563794 11.747250 0.096377 H 12.958014 1.316350 11.747250 0.096376 H 5.339014 11.880145 11.747250 0.096377 H 0.000000 2.632701 11.747250 0.096378 H -5.339014 11.880145 11.747250 0.096376 H 5.339014 11.880145 3.915750 0.096376 H 0.000000 2.632701 3.915750 0.096377 H -5.339014 11.880145 3.915750 0.096376 H 2.279986 1.316350 3.915750 0.096376 H 7.619000 10.563794 3.915750 0.096378 H 12.958014 1.316350 3.915750 0.096377 C 4.075403 1.431820 12.630643 -0.139549 C 5.259396 2.133873 12.591486 0.133349 C 6.431198 1.835632 13.490542 0.575778 C 6.821291 8.951183 12.630643 -0.139547 C 6.837291 7.574788 12.591486 0.133316 C 5.993105 6.709098 13.490542 0.575785 C 11.960306 2.813493 12.630643 -0.139549 C 10.760314 3.487834 12.591486 0.133347 C 10.432697 4.651764 13.490542 0.575787 C 3.543597 11.764675 12.630643 -0.139549 C 2.359604 11.062622 12.591486 0.133348 C 1.187802 11.360863 13.490542 0.575778 C 0.797709 4.245312 12.630643 -0.139546 C 0.781709 5.621707 12.591486 0.133316 C 1.625895 6.487397 13.490542 0.575785 C -4.341306 10.383002 12.630643 -0.139549 C -3.141314 9.708661 12.591486 0.133348 C -2.813697 8.544731 13.490542 0.575787 C -3.543597 11.764675 10.863857 -0.139548 C -2.359604 11.062622 10.903014 0.133351 C -1.187802 11.360863 10.003958 0.575782 C -0.797709 4.245312 10.863857 -0.139545 C -0.781709 5.621707 10.903014 0.133318 C -1.625895 6.487397 10.003958 0.575787 C 4.341306 10.383002 10.863857 -0.139548 C 3.141314 9.708661 10.903014 0.133347 C 2.813697 8.544731 10.003958 0.575789 C 11.162597 1.431820 10.863857 -0.139548 C 9.978604 2.133873 10.903014 0.133351 C 8.806802 1.835632 10.003958 0.575782 C 8.416709 8.951183 10.863857 -0.139545 C 8.400709 7.574788 10.903014 0.133317 C 9.244895 6.709098 10.003958 0.575786 C 3.277694 2.813493 10.863857 -0.139548 C 4.477686 3.487834 10.903014 0.133347 C 4.805303 4.651764 10.003958 0.575789 C 3.543597 11.764675 3.032357 -0.139548 C 2.359604 11.062622 3.071514 0.133349 C 1.187802 11.360863 2.172458 0.575778 C 0.797709 4.245312 3.032357 -0.139546 C 0.781709 5.621707 3.071514 0.133316 C 1.625895 6.487397 2.172458 0.575785 C -4.341306 10.383002 3.032357 -0.139549 C -3.141314 9.708661 3.071514 0.133347 C -2.813697 8.544731 2.172458 0.575787 C 4.075403 1.431820 3.032357 -0.139548 C 5.259396 2.133873 3.071514 0.133348 C 6.431198 1.835632 2.172458 0.575778 C 6.821291 8.951183 3.032357 -0.139546 C 6.837291 7.574788 3.071514 0.133316 C 5.993105 6.709098 2.172458 0.575785 C 11.960306 2.813493 3.032357 -0.139549 C 10.760314 3.487834 3.071514 0.133348 C 10.432697 4.651764 2.172458 0.575787 C 11.162597 1.431820 4.799143 -0.139548 C 9.978604 2.133873 4.759986 0.133351 C 8.806802 1.835632 5.659042 0.575782 C 8.416709 8.951183 4.799143 -0.139545 C 8.400709 7.574788 4.759986 0.133318 C 9.244895 6.709098 5.659042 0.575786 C 3.277694 2.813493 4.799143 -0.139549 C 4.477686 3.487834 4.759986 0.133348 C 4.805303 4.651764 5.659042 0.575788 C -3.543597 11.764675 4.799143 -0.139548 C -2.359604 11.062622 4.759986 0.133351 C -1.187802 11.360863 5.659042 0.575782 C -0.797709 4.245312 4.799143 -0.139545 C -0.781709 5.621707 4.759986 0.133317 C -1.625895 6.487397 5.659042 0.575786 C 4.341306 10.383002 4.799143 -0.139548 C 3.141314 9.708661 4.759986 0.133348 C 2.813697 8.544731 5.659042 0.575789 C 3.085695 1.781527 11.747250 -0.050506 C 7.619000 9.633441 11.747250 -0.050503 C 12.152305 1.781527 11.747250 -0.050506 C 4.533305 11.414968 11.747250 -0.050506 C 0.000000 3.563054 11.747250 -0.050503 C -4.533305 11.414968 11.747250 -0.050507 C 4.533305 11.414968 3.915750 -0.050506 C 0.000000 3.563054 3.915750 -0.050503 C -4.533305 11.414968 3.915750 -0.050506 C 3.085695 1.781527 3.915750 -0.050506 C 7.619000 9.633441 3.915750 -0.050504 C 12.152305 1.781527 3.915750 -0.050507 N 5.454823 3.149344 11.747250 -0.261945 N 7.619000 6.897808 11.747250 -0.261847 N 9.783177 3.149344 11.747250 -0.261945 N 2.164177 10.047151 11.747250 -0.261945 N 0.000000 6.298687 11.747250 -0.261846 N -2.164177 10.047151 11.747250 -0.261945 N 2.164177 10.047151 3.915750 -0.261945 N 0.000000 6.298687 3.915750 -0.261846 N -2.164177 10.047151 3.915750 -0.261945 N 5.454823 3.149344 3.915750 -0.261945 N 7.619000 6.897808 3.915750 -0.261847 N 9.783177 3.149344 3.915750 -0.261945 O 7.426239 2.622144 13.415203 -0.525263 O 6.337484 0.834018 14.229835 -0.554334 O 6.176723 5.454111 13.415203 -0.525277 O 5.172539 7.291063 14.229835 -0.554341 O 9.254037 5.120240 13.415203 -0.525276 O 11.346977 5.071413 14.229835 -0.554342 O 0.192761 10.574351 13.415203 -0.525264 O 1.281516 12.362477 14.229835 -0.554334 O 1.442277 7.742384 13.415203 -0.525278 O 2.446461 5.905432 14.229835 -0.554341 O -1.635037 8.076255 13.415203 -0.525278 O -3.727977 8.125082 14.229835 -0.554342 O -0.192761 10.574351 10.079297 -0.525259 O -1.281516 12.362477 9.264665 -0.554355 O -1.442277 7.742384 10.079297 -0.525277 O -2.446461 5.905432 9.264665 -0.554351 O 1.635037 8.076255 10.079297 -0.525275 O 3.727977 8.125082 9.264665 -0.554353 O 7.811761 2.622144 10.079297 -0.525259 O 8.900516 0.834018 9.264665 -0.554355 O 9.061277 5.454111 10.079297 -0.525276 O 10.065461 7.291063 9.264665 -0.554351 O 5.983963 5.120240 10.079297 -0.525274 O 3.891023 5.071413 9.264665 -0.554352 O 0.192761 10.574351 2.247797 -0.525264 O 1.281516 12.362477 1.433164 -0.554334 O 1.442277 7.742384 2.247797 -0.525278 O 2.446461 5.905432 1.433164 -0.554341 O -1.635037 8.076255 2.247797 -0.525277 O -3.727977 8.125082 1.433164 -0.554342 O 7.426239 2.622144 2.247797 -0.525263 O 6.337484 0.834018 1.433164 -0.554334 O 6.176723 5.454111 2.247797 -0.525277 O 5.172539 7.291063 1.433164 -0.554341 O 9.254037 5.120240 2.247797 -0.525277 O 11.346977 5.071413 1.433164 -0.554342 O 7.811761 2.622144 5.583703 -0.525259 O 8.900516 0.834018 6.398335 -0.554355 O 9.061277 5.454111 5.583703 -0.525276 O 10.065461 7.291063 6.398335 -0.554351 O 5.983963 5.120240 5.583703 -0.525274 O 3.891023 5.071413 6.398335 -0.554352 O -0.192761 10.574351 5.583703 -0.525259 O -1.281516 12.362477 6.398335 -0.554355 O -1.442277 7.742384 5.583703 -0.525277 O -2.446461 5.905432 6.398335 -0.554351 O 1.635037 8.076255 5.583703 -0.525275 O 3.727977 8.125082 6.398335 -0.554353 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 Eu 7.619000 4.398920 11.747250 1.135559 183.203334 0.47441255E+04 0.18574614E+06 25.020322 21.876490 0.712696 1.862183 0.999245 101.380370 282.686357 0.413535 0.378295 -1.189641 -0.000001 -0.000112 -0.000001 0.000112 0.000003 -0.000003 -0.000000 0.000237 0.671662 -0.112062 -0.111825 0.223887 27.413162 30.867389 -0.000025 0.000139 30.867695 0.000070 20.504404 0.008954 2 Eu -0.000000 8.797575 11.747250 1.135559 183.203325 0.47441250E+04 0.18574611E+06 25.020319 21.876487 0.712697 1.862183 0.999245 101.380358 282.686301 0.413535 0.378295 -1.189642 -0.000000 0.000111 -0.000001 0.000111 0.000003 0.000003 -0.000000 0.000237 0.671662 -0.112062 -0.111825 0.223887 27.413160 30.867387 -0.000023 -0.000144 30.867689 -0.000069 20.504404 0.008954 3 Eu -0.000000 8.797575 3.915750 1.135559 183.203321 0.47441250E+04 0.18574611E+06 25.020319 21.876487 0.712697 1.862183 0.999245 101.380359 282.686304 0.413535 0.378295 -1.189642 -0.000001 0.000110 0.000002 0.000110 0.000003 -0.000003 0.000000 0.000237 0.671661 -0.112062 -0.111825 0.223887 27.413159 30.867385 -0.000024 0.000139 30.867690 0.000070 20.504403 0.008954 4 Eu 7.619000 4.398920 3.915750 1.135559 183.203325 0.47441254E+04 0.18574614E+06 25.020321 21.876490 0.712697 1.862183 0.999245 101.380368 282.686351 0.413535 0.378295 -1.189641 0.000000 -0.000112 0.000002 0.000112 0.000003 0.000004 -0.000000 0.000237 0.671662 -0.112062 -0.111825 0.223887 27.413161 30.867388 -0.000023 -0.000143 30.867692 -0.000069 20.504404 0.008955 5 Fe 3.809500 6.598247 7.831500 1.216212 144.552568 0.26544020E+04 0.91656895E+05 21.710487 16.414466 0.018115 1.860312 0.998294 47.575205 132.787098 0.466004 0.380643 -1.164828 0.000000 0.000000 -0.000000 0.000000 0.086560 -0.000002 -0.000000 0.065800 -0.201834 -0.067278 -0.058963 0.126241 27.630542 15.364237 -9.208687 0.000001 28.811739 -0.000001 38.715651 4.319524 6 Fe -3.809500 6.598247 7.831500 1.216217 144.546297 0.26542876E+04 0.91651793E+05 21.709731 16.414005 0.018139 1.860322 0.998294 47.574607 132.783813 0.466016 0.380638 -1.164834 0.000000 0.000000 0.000000 0.000000 -0.014792 0.000000 0.000002 -0.182861 -0.201864 -0.067288 -0.058975 0.126263 27.629454 33.423576 -1.218580 -0.000003 10.750827 0.000000 38.713959 4.319522 7 Fe 7.619000 0.000000 7.831500 1.216240 144.551070 0.26543752E+04 0.91655775E+05 21.710389 16.414426 0.018086 1.860309 0.998293 47.574869 132.786195 0.466002 0.380645 -1.164826 -0.000000 0.000000 0.000000 0.000000 -0.071787 0.000002 -0.000002 0.116989 -0.201876 -0.067292 -0.058955 0.126247 27.630353 17.474913 10.427277 0.000000 26.700919 0.000001 38.715226 4.319555 8 Fe -3.809500 6.598247 0.000000 1.216050 144.567281 0.26547466E+04 0.91671931E+05 21.711967 16.415603 0.018067 1.860278 0.998294 47.577680 132.797043 0.465984 0.380647 -1.164824 -0.000000 0.000000 -0.000000 0.000000 -0.086556 0.000013 -0.000003 0.065762 -0.201800 -0.067267 -0.058957 0.126224 27.632352 15.365340 9.209361 -0.000004 28.813525 -0.000006 38.718192 4.319363 9 Fe 3.809500 6.598247 0.000000 1.216065 144.564446 0.26546783E+04 0.91668919E+05 21.711642 16.415346 0.018085 1.860285 0.998294 47.577284 132.795146 0.465990 0.380644 -1.164826 -0.000000 -0.000000 -0.000000 0.000000 0.014803 0.000001 -0.000004 -0.182801 -0.201792 -0.067264 -0.058959 0.126223 27.631972 33.426619 1.218581 -0.000002 10.751678 0.000000 38.717618 4.319375 10 Fe 7.619000 0.000000 0.000000 1.215985 144.567205 0.26547712E+04 0.91672872E+05 21.711821 16.415578 0.018056 1.860266 0.998294 47.578156 132.797869 0.465989 0.380642 -1.164829 0.000000 -0.000000 0.000000 0.000000 0.071769 -0.000004 -0.000003 0.117002 -0.201840 -0.067280 -0.058952 0.126232 27.632078 17.475878 -10.427857 -0.000000 26.702714 0.000002 38.717642 4.319302 11 H 3.949690 0.741643 13.239934 0.124771 1.166501 0.86062479E+01 0.85034889E+02 1.752051 1.657000 -1.088513 2.368409 0.997337 3.357037 9.071106 0.518156 1.196362 -0.729546 -0.004555 -0.026167 0.025366 0.036727 0.005654 -0.002022 -0.013275 0.002755 0.002977 -0.014366 -0.000571 0.014938 1.785654 1.479468 0.090816 -0.001296 2.081244 -0.444903 1.796250 0.000063 12 H 6.286437 9.405142 13.239934 0.124772 1.166490 0.86061586E+01 0.85033832E+02 1.752045 1.656996 -1.088509 2.368412 0.997337 3.357023 9.071075 0.518154 1.196368 -0.729545 -0.020384 0.017029 0.025367 0.036728 -0.001634 -0.010485 0.008391 -0.011172 0.002978 -0.014367 -0.000572 0.014940 1.785648 1.852144 -0.305981 -0.384646 1.708556 0.223572 1.796243 0.000063 13 H 12.620873 3.049710 13.239934 0.124769 1.166550 0.86067277E+01 0.85041106E+02 1.752127 1.657067 -1.088517 2.368407 0.997337 3.357119 9.071508 0.518134 1.196392 -0.729539 0.024939 0.009139 0.025366 0.036727 -0.004020 0.012507 0.004886 0.008416 0.002972 -0.014366 -0.000571 0.014937 1.785733 2.009542 0.215183 0.385973 1.551327 0.221345 1.796329 0.000064 14 H 3.669310 12.454852 13.239934 0.124771 1.166500 0.86062458E+01 0.85034856E+02 1.752050 1.657000 -1.088514 2.368409 0.997337 3.357037 9.071103 0.518156 1.196361 -0.729546 0.004555 0.026167 0.025366 0.036727 0.005654 0.002022 0.013275 0.002755 0.002977 -0.014366 -0.000571 0.014938 1.785653 1.479468 0.090816 0.001296 2.081243 0.444903 1.796249 0.000063 15 H 1.332563 3.791353 13.239934 0.124771 1.166490 0.86061600E+01 0.85033850E+02 1.752046 1.656996 -1.088507 2.368413 0.997337 3.357023 9.071075 0.518154 1.196368 -0.729545 0.020384 -0.017029 0.025367 0.036728 -0.001634 0.010486 -0.008391 -0.011172 0.002978 -0.014367 -0.000572 0.014940 1.785648 1.852145 -0.305982 0.384646 1.708556 -0.223572 1.796243 0.000063 16 H -5.001874 10.146785 13.239934 0.124769 1.166552 0.86067492E+01 0.85041370E+02 1.752129 1.657069 -1.088519 2.368406 0.997337 3.357122 9.071518 0.518134 1.196391 -0.729539 -0.024939 -0.009138 0.025366 0.036727 -0.004020 -0.012507 -0.004886 0.008416 0.002972 -0.014366 -0.000571 0.014937 1.785735 2.009546 0.215184 -0.385973 1.551328 -0.221345 1.796331 0.000063 17 H -3.669310 12.454852 10.254566 0.124770 1.166544 0.86066735E+01 0.85040454E+02 1.752123 1.657064 -1.088509 2.368412 0.997337 3.357108 9.071478 0.518133 1.196394 -0.729539 -0.004555 0.026167 -0.025366 0.036727 -0.005654 0.002022 -0.013275 0.002755 0.002972 -0.014366 -0.000570 0.014936 1.785729 1.479523 -0.090821 0.001295 2.081339 -0.444934 1.796325 0.000063 18 H -1.332563 3.791353 10.254566 0.124772 1.166490 0.86061501E+01 0.85033707E+02 1.752043 1.656993 -1.088502 2.368416 0.997337 3.357021 9.071060 0.518155 1.196366 -0.729545 -0.020384 -0.017028 -0.025367 0.036728 0.001634 0.010486 0.008389 -0.011170 0.002977 -0.014366 -0.000571 0.014937 1.785646 1.852142 0.305982 0.384646 1.708554 0.223573 1.796241 0.000063 19 H 5.001873 10.146785 10.254566 0.124771 1.166495 0.86062034E+01 0.85034377E+02 1.752049 1.656999 -1.088507 2.368412 0.997337 3.357031 9.071099 0.518154 1.196367 -0.729545 0.024939 -0.009138 -0.025367 0.036728 0.004021 -0.012509 0.004886 0.008416 0.002978 -0.014367 -0.000572 0.014939 1.785651 2.009444 -0.215167 -0.385943 1.551262 0.221328 1.796247 0.000063 20 H 11.288310 0.741643 10.254566 0.124770 1.166544 0.86066716E+01 0.85040426E+02 1.752122 1.657063 -1.088509 2.368412 0.997337 3.357108 9.071476 0.518134 1.196394 -0.729539 0.004555 -0.026167 -0.025366 0.036727 -0.005654 -0.002022 0.013275 0.002755 0.002972 -0.014366 -0.000570 0.014937 1.785729 1.479523 -0.090821 -0.001295 2.081338 0.444933 1.796325 0.000064 21 H 8.951563 9.405142 10.254566 0.124772 1.166491 0.86061568E+01 0.85033787E+02 1.752044 1.656994 -1.088504 2.368415 0.997337 3.357022 9.071063 0.518155 1.196365 -0.729545 0.020384 0.017028 -0.025367 0.036728 0.001634 -0.010485 -0.008389 -0.011170 0.002977 -0.014366 -0.000571 0.014937 1.785646 1.852142 0.305982 -0.384646 1.708554 -0.223573 1.796242 0.000063 22 H 2.617127 3.049710 10.254566 0.124771 1.166494 0.86061956E+01 0.85034284E+02 1.752049 1.656999 -1.088505 2.368413 0.997337 3.357029 9.071094 0.518154 1.196367 -0.729545 -0.024939 0.009138 -0.025367 0.036728 0.004021 0.012509 -0.004886 0.008416 0.002978 -0.014368 -0.000572 0.014939 1.785651 2.009444 -0.215167 0.385943 1.551262 -0.221328 1.796247 0.000063 23 H 3.669310 12.454852 2.423066 0.124771 1.166501 0.86062532E+01 0.85034954E+02 1.752052 1.657001 -1.088514 2.368409 0.997337 3.357038 9.071109 0.518156 1.196362 -0.729546 0.004555 0.026167 -0.025366 0.036727 0.005654 -0.002022 -0.013275 0.002755 0.002977 -0.014366 -0.000571 0.014938 1.785654 1.479468 0.090816 -0.001296 2.081245 -0.444903 1.796250 0.000063 24 H 1.332563 3.791353 2.423066 0.124772 1.166491 0.86061639E+01 0.85033897E+02 1.752046 1.656996 -1.088510 2.368412 0.997337 3.357024 9.071078 0.518154 1.196368 -0.729545 0.020384 -0.017029 -0.025367 0.036728 -0.001634 -0.010485 0.008391 -0.011172 0.002978 -0.014367 -0.000572 0.014939 1.785648 1.852145 -0.305981 -0.384646 1.708556 0.223572 1.796243 0.000063 25 H -5.001874 10.146785 2.423066 0.124769 1.166551 0.86067336E+01 0.85041182E+02 1.752128 1.657068 -1.088517 2.368407 0.997337 3.357119 9.071510 0.518133 1.196392 -0.729539 -0.024939 -0.009139 -0.025366 0.036727 -0.004020 0.012507 0.004886 0.008416 0.002972 -0.014366 -0.000571 0.014937 1.785734 2.009544 0.215184 0.385973 1.551328 0.221345 1.796330 0.000064 26 H 3.949690 0.741643 2.423066 0.124771 1.166502 0.86062585E+01 0.85035019E+02 1.752052 1.657001 -1.088515 2.368408 0.997337 3.357039 9.071112 0.518156 1.196362 -0.729546 -0.004555 -0.026167 -0.025366 0.036727 0.005654 0.002022 0.013275 0.002755 0.002977 -0.014366 -0.000571 0.014937 1.785655 1.479469 0.090816 0.001296 2.081245 0.444903 1.796251 0.000063 27 H 6.286437 9.405142 2.423066 0.124772 1.166491 0.86061661E+01 0.85033930E+02 1.752047 1.656997 -1.088509 2.368412 0.997337 3.357024 9.071081 0.518154 1.196369 -0.729545 -0.020384 0.017029 -0.025367 0.036728 -0.001634 0.010486 -0.008391 -0.011172 0.002978 -0.014367 -0.000572 0.014940 1.785649 1.852146 -0.305982 0.384646 1.708557 -0.223572 1.796244 0.000063 28 H 12.620873 3.049710 2.423066 0.124769 1.166550 0.86067282E+01 0.85041118E+02 1.752127 1.657068 -1.088517 2.368407 0.997337 3.357119 9.071510 0.518133 1.196392 -0.729539 0.024939 0.009139 -0.025366 0.036727 -0.004020 -0.012507 -0.004886 0.008416 0.002972 -0.014366 -0.000571 0.014937 1.785733 2.009543 0.215183 -0.385973 1.551327 -0.221345 1.796330 0.000064 29 H 11.288310 0.741643 5.408434 0.124770 1.166544 0.86066735E+01 0.85040454E+02 1.752123 1.657064 -1.088508 2.368412 0.997337 3.357108 9.071478 0.518133 1.196394 -0.729539 0.004555 -0.026167 0.025366 0.036727 -0.005654 0.002022 -0.013275 0.002755 0.002972 -0.014366 -0.000570 0.014936 1.785729 1.479523 -0.090821 0.001295 2.081339 -0.444934 1.796325 0.000064 30 H 8.951563 9.405142 5.408434 0.124772 1.166490 0.86061474E+01 0.85033674E+02 1.752043 1.656993 -1.088502 2.368416 0.997337 3.357020 9.071057 0.518155 1.196366 -0.729545 0.020384 0.017028 0.025367 0.036728 0.001634 0.010486 0.008389 -0.011170 0.002978 -0.014366 -0.000571 0.014937 1.785645 1.852141 0.305982 0.384646 1.708554 0.223573 1.796241 0.000063 31 H 2.617127 3.049710 5.408434 0.124771 1.166494 0.86061925E+01 0.85034241E+02 1.752048 1.656998 -1.088506 2.368413 0.997337 3.357029 9.071092 0.518154 1.196367 -0.729545 -0.024939 0.009138 0.025367 0.036728 0.004020 -0.012509 0.004886 0.008416 0.002978 -0.014367 -0.000572 0.014939 1.785650 2.009443 -0.215166 -0.385942 1.551262 0.221328 1.796246 0.000063 32 H -3.669310 12.454852 5.408434 0.124770 1.166544 0.86066719E+01 0.85040432E+02 1.752123 1.657063 -1.088509 2.368412 0.997337 3.357108 9.071477 0.518133 1.196394 -0.729539 -0.004555 0.026167 0.025366 0.036727 -0.005654 -0.002022 0.013275 0.002755 0.002972 -0.014366 -0.000570 0.014936 1.785729 1.479523 -0.090821 -0.001295 2.081339 0.444934 1.796325 0.000064 33 H -1.332563 3.791353 5.408434 0.124772 1.166492 0.86061680E+01 0.85033928E+02 1.752045 1.656995 -1.088504 2.368415 0.997337 3.357024 9.071071 0.518155 1.196366 -0.729545 -0.020384 -0.017028 0.025367 0.036728 0.001634 -0.010485 -0.008389 -0.011170 0.002977 -0.014366 -0.000571 0.014937 1.785648 1.852144 0.305983 -0.384647 1.708556 -0.223573 1.796243 0.000063 34 H 5.001873 10.146785 5.408434 0.124770 1.166495 0.86061997E+01 0.85034335E+02 1.752049 1.656999 -1.088505 2.368413 0.997337 3.357030 9.071097 0.518154 1.196367 -0.729545 0.024939 -0.009138 0.025367 0.036728 0.004021 0.012509 -0.004886 0.008417 0.002978 -0.014367 -0.000572 0.014939 1.785651 2.009445 -0.215167 0.385943 1.551263 -0.221328 1.796247 0.000063 35 H 2.279986 1.316350 11.747250 0.096376 1.088883 0.76525069E+01 0.72945667E+02 1.626729 1.523803 -0.719637 2.524382 0.999807 3.263956 8.479968 0.564710 1.137850 -0.743588 -0.029376 -0.016961 -0.000000 0.033921 0.007665 0.004468 -0.007739 0.008851 -0.001669 -0.014358 0.005229 0.009129 1.669882 2.048119 0.294511 0.010347 1.708051 -0.017922 1.253475 0.000026 36 H 7.619000 10.563794 11.747250 0.096377 1.088878 0.76524607E+01 0.72945124E+02 1.626725 1.523799 -0.719636 2.524384 0.999807 3.263946 8.479939 0.564710 1.137851 -0.743587 0.000000 0.033921 0.000000 0.033921 0.000000 -0.008935 0.000000 -0.017702 -0.001668 -0.014358 0.005229 0.009129 1.669878 1.538010 0.000000 -0.020695 2.218151 -0.000000 1.253472 0.000026 37 H 12.958014 1.316350 11.747250 0.096376 1.088887 0.76525493E+01 0.72946291E+02 1.626744 1.523817 -0.719634 2.524384 0.999807 3.263961 8.480039 0.564700 1.137865 -0.743584 0.029377 -0.016961 0.000000 0.033921 -0.007665 0.004468 0.007739 0.008851 -0.001670 -0.014358 0.005229 0.009130 1.669898 2.048140 -0.294513 0.010348 1.708067 0.017923 1.253486 0.000026 38 H 5.339014 11.880145 11.747250 0.096377 1.088882 0.76524944E+01 0.72945524E+02 1.626728 1.523802 -0.719637 2.524383 0.999807 3.263953 8.479961 0.564710 1.137851 -0.743588 0.029377 0.016961 -0.000000 0.033921 0.007665 -0.004468 0.007739 0.008851 -0.001669 -0.014358 0.005229 0.009129 1.669881 2.048118 0.294510 -0.010347 1.708050 0.017922 1.253474 0.000026 39 H 0.000000 2.632701 11.747250 0.096378 1.088877 0.76524476E+01 0.72944970E+02 1.626724 1.523798 -0.719635 2.524385 0.999807 3.263943 8.479930 0.564710 1.137852 -0.743587 0.000000 -0.033921 0.000000 0.033921 0.000000 0.008935 -0.000000 -0.017702 -0.001668 -0.014358 0.005229 0.009129 1.669876 1.538009 0.000000 0.020695 2.218149 0.000000 1.253471 0.000026 40 H -5.339014 11.880145 11.747250 0.096376 1.088887 0.76525535E+01 0.72946343E+02 1.626745 1.523818 -0.719635 2.524383 0.999807 3.263962 8.480043 0.564700 1.137866 -0.743584 -0.029377 0.016961 0.000000 0.033921 -0.007665 -0.004468 -0.007739 0.008851 -0.001670 -0.014358 0.005229 0.009130 1.669898 2.048141 -0.294513 -0.010348 1.708068 -0.017923 1.253486 0.000026 41 H 5.339014 11.880145 3.915750 0.096376 1.088883 0.76525045E+01 0.72945643E+02 1.626729 1.523803 -0.719637 2.524382 0.999807 3.263955 8.479967 0.564709 1.137851 -0.743588 0.029376 0.016961 0.000000 0.033921 0.007665 0.004468 -0.007739 0.008851 -0.001669 -0.014358 0.005229 0.009129 1.669882 2.048120 0.294511 0.010347 1.708051 -0.017922 1.253475 0.000026 42 H 0.000000 2.632701 3.915750 0.096377 1.088877 0.76524465E+01 0.72944957E+02 1.626724 1.523798 -0.719635 2.524385 0.999807 3.263943 8.479930 0.564710 1.137852 -0.743587 -0.000000 -0.033921 -0.000000 0.033921 0.000000 -0.008935 0.000000 -0.017702 -0.001668 -0.014358 0.005229 0.009129 1.669876 1.538009 0.000000 -0.020695 2.218149 -0.000000 1.253471 0.000026 43 H -5.339014 11.880145 3.915750 0.096376 1.088887 0.76525500E+01 0.72946306E+02 1.626745 1.523818 -0.719634 2.524384 0.999807 3.263961 8.480042 0.564700 1.137866 -0.743584 -0.029377 0.016961 -0.000000 0.033921 -0.007665 0.004468 0.007739 0.008851 -0.001670 -0.014358 0.005229 0.009130 1.669898 2.048141 -0.294514 0.010348 1.708068 0.017923 1.253486 0.000026 44 H 2.279986 1.316350 3.915750 0.096376 1.088883 0.76525021E+01 0.72945613E+02 1.626729 1.523803 -0.719637 2.524382 0.999807 3.263955 8.479966 0.564710 1.137850 -0.743588 -0.029376 -0.016961 0.000000 0.033921 0.007665 -0.004468 0.007739 0.008851 -0.001669 -0.014358 0.005229 0.009129 1.669881 2.048119 0.294510 -0.010347 1.708051 0.017922 1.253475 0.000026 45 H 7.619000 10.563794 3.915750 0.096378 1.088877 0.76524481E+01 0.72944980E+02 1.626724 1.523798 -0.719636 2.524384 0.999807 3.263943 8.479932 0.564710 1.137852 -0.743587 0.000000 0.033921 -0.000000 0.033921 0.000000 0.008935 -0.000000 -0.017702 -0.001668 -0.014358 0.005229 0.009129 1.669877 1.538009 0.000000 0.020695 2.218149 0.000000 1.253471 0.000026 46 H 12.958014 1.316350 3.915750 0.096377 1.088885 0.76525394E+01 0.72946177E+02 1.626744 1.523816 -0.719634 2.524384 0.999807 3.263959 8.480034 0.564700 1.137866 -0.743584 0.029377 -0.016961 -0.000000 0.033921 -0.007665 -0.004468 -0.007739 0.008851 -0.001670 -0.014358 0.005229 0.009130 1.669897 2.048138 -0.294513 -0.010348 1.708066 -0.017923 1.253485 0.000026 47 C 4.075403 1.431820 12.630643 -0.139549 29.477253 0.41013168E+03 0.95139740E+04 8.280217 6.774658 0.120723 2.018014 0.999696 28.939289 82.962273 0.629194 0.419646 -1.060889 -0.005058 0.009367 -0.013388 0.017104 -0.013561 -0.020412 0.004032 -0.032257 0.050129 -0.035753 0.006579 0.029174 8.906380 10.383577 0.909936 2.251502 8.875747 -2.442241 7.459818 -0.000032 48 C 5.259396 2.133873 12.591486 0.133349 30.959741 0.37439500E+03 0.84642746E+04 8.715241 6.573607 0.081354 2.060543 0.999409 25.444321 71.319959 0.625947 0.432821 -1.055830 -0.025652 0.036847 -0.048800 0.066311 -0.020095 -0.028331 0.029765 -0.058765 0.050730 -0.050702 -0.009894 0.060596 10.079074 11.663992 0.369813 3.490161 9.192627 -3.618758 9.380604 0.003354 49 C 6.431198 1.835632 13.490542 0.575778 23.454656 0.25202604E+03 0.52196819E+04 7.512328 5.617066 0.092354 2.092291 0.999555 22.170245 61.716147 0.629945 0.469467 -1.022963 0.044154 -0.027840 0.055666 0.076310 -0.032863 -0.066148 0.074800 -0.059653 0.092832 -0.084948 -0.042650 0.127598 8.707167 8.394786 0.112365 2.254913 9.105489 -3.902615 8.621225 -0.001044 50 C 6.821291 8.951183 12.630643 -0.139547 29.477405 0.41013388E+03 0.95140485E+04 8.280291 6.774712 0.120702 2.018007 0.999696 28.939338 82.962822 0.629186 0.419650 -1.060885 0.010639 -0.000303 -0.013386 0.017102 -0.007185 0.013699 0.015659 0.039615 0.050127 -0.035749 0.006575 0.029174 8.906464 8.464752 0.197977 -3.240822 10.794760 -0.728769 7.459881 -0.000030 51 C 6.837291 7.574788 12.591486 0.133316 30.960495 0.37440640E+03 0.84645915E+04 8.715356 6.573689 0.081514 2.060589 0.999409 25.444667 71.321036 0.625946 0.432819 -1.055832 0.044728 0.003802 -0.048789 0.066298 -0.015401 0.039937 0.009652 0.064187 0.050728 -0.050700 -0.009890 0.060590 10.079213 9.490299 0.885222 -4.879081 11.366622 -1.213174 9.380717 0.003354 52 C 5.993105 6.709098 13.490542 0.575785 23.454329 0.25202228E+03 0.52195854E+04 7.512253 5.617018 0.092364 2.092296 0.999555 22.170142 61.715775 0.629949 0.469466 -1.022963 -0.046187 -0.024320 0.055669 0.076314 -0.009396 0.097858 0.019881 0.086744 0.092825 -0.084946 -0.042657 0.127603 8.707074 8.830401 -0.363953 -4.507167 8.669682 -0.001455 8.621140 -0.001042 53 C 11.960306 2.813493 12.630643 -0.139549 29.477299 0.41013112E+03 0.95139650E+04 8.280241 6.774656 0.120721 2.018013 0.999696 28.939331 82.962623 0.629193 0.419646 -1.060888 -0.005584 -0.009064 -0.013388 0.017105 0.020749 0.006711 -0.019692 -0.007355 0.050123 -0.035751 0.006579 0.029172 8.906420 10.040753 -1.107872 0.989325 9.218639 3.171018 7.459869 -0.000032 54 C 10.760314 3.487834 12.591486 0.133347 30.959438 0.37439118E+03 0.84641567E+04 8.715151 6.573548 0.081461 2.060578 0.999409 25.444178 71.319154 0.625954 0.432818 -1.055833 -0.019086 -0.040641 -0.048798 0.066311 0.035493 -0.011613 -0.039419 -0.005422 0.050734 -0.050702 -0.009895 0.060597 10.078966 10.130648 -1.255085 1.388832 10.725761 4.831863 9.380488 0.003354 55 C 10.432697 4.651764 13.490542 0.575787 23.454249 0.25202046E+03 0.52195359E+04 7.512232 5.616995 0.092397 2.092310 0.999555 22.170013 61.715254 0.629951 0.469465 -1.022964 0.002030 0.052157 0.055668 0.076312 0.042264 -0.031707 -0.094688 -0.027098 0.092836 -0.084949 -0.042654 0.127604 8.707056 9.025047 0.251525 2.252297 8.475011 3.904031 8.621110 -0.001044 56 C 3.543597 11.764675 12.630643 -0.139549 29.477256 0.41013174E+03 0.95139756E+04 8.280218 6.774659 0.120723 2.018014 0.999696 28.939291 82.962282 0.629194 0.419646 -1.060889 0.005058 -0.009367 -0.013388 0.017105 -0.013560 0.020412 -0.004032 -0.032257 0.050130 -0.035753 0.006578 0.029174 8.906381 10.383579 0.909935 -2.251502 8.875747 2.442241 7.459818 -0.000030 57 C 2.359604 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-0.525277 34.738060 0.55889255E+03 0.13567820E+05 8.441985 7.373395 0.258830 2.131705 0.997822 27.610184 72.956920 0.691650 0.364786 -1.134329 -0.004631 -0.026745 -0.001338 0.027176 0.000631 0.012076 0.097682 0.115885 -0.086610 -0.134436 0.056460 0.077976 8.893579 12.853975 -1.921719 -1.805646 7.111575 -0.307823 6.715187 0.023325 178 O 11.346977 5.071413 1.433164 -0.554342 38.299509 0.52102327E+03 0.12413599E+05 8.999088 7.010908 0.441997 2.188391 0.998331 27.475089 71.640086 0.726679 0.353771 -1.144435 -0.034527 -0.036133 0.041878 0.065203 0.045709 -0.015507 0.032666 -0.002260 0.084599 -0.071532 0.023241 0.048291 10.671122 9.304546 3.475426 -4.447186 9.637772 -5.121898 13.071049 0.053148 179 O 7.811761 2.622144 5.583703 -0.525259 34.737686 0.55888705E+03 0.13567657E+05 8.441961 7.373392 0.258769 2.131693 0.997823 27.609935 72.956249 0.691645 0.364789 -1.134326 0.020847 0.017383 0.001334 0.027176 -0.049866 0.078562 0.059298 -0.059047 -0.086639 -0.134443 0.056461 0.077982 8.893536 10.211427 -3.447325 0.636172 9.754099 -1.717554 6.715082 0.023332 180 O 8.900516 0.834018 6.398335 -0.554355 38.300349 0.52103775E+03 0.12414035E+05 8.999235 7.011018 0.442012 2.188388 0.998331 27.475445 71.641374 0.726671 0.353773 -1.144434 0.014037 0.047969 -0.041884 0.065210 0.023831 0.036047 0.002911 -0.078035 0.084602 -0.071531 0.023233 0.048298 10.671308 6.544778 1.882077 -2.212177 12.397881 -6.412446 13.071266 0.053151 181 O 9.061277 5.454111 5.583703 -0.525276 34.737648 0.55888850E+03 0.13567699E+05 8.441912 7.373366 0.258838 2.131709 0.997822 27.610140 72.956766 0.691652 0.364786 -1.134329 -0.025468 0.009354 0.001342 0.027165 0.050493 -0.090640 0.038387 -0.056860 -0.086621 -0.134445 0.056470 0.077976 8.893472 6.882930 1.525618 1.169408 13.082360 1.409743 6.715126 0.023324 182 O 10.065461 7.291063 6.398335 -0.554351 38.299063 0.52101706E+03 0.12413403E+05 8.998985 7.010836 0.442029 2.188396 0.998331 27.475157 71.639924 0.726688 0.353768 -1.144439 -0.048559 -0.011829 -0.041881 0.065207 0.021875 -0.020541 0.029768 0.080287 0.084598 -0.071531 0.023238 0.048293 10.670994 12.564153 1.593410 6.659197 6.377965 1.290414 13.070863 0.053148 183 O 5.983963 5.120240 5.583703 -0.525274 34.738132 0.55889395E+03 0.13567867E+05 8.442006 7.373411 0.258831 2.131705 0.997822 27.610187 72.957042 0.691648 0.364786 -1.134328 0.004631 -0.026745 0.001339 0.027176 -0.000631 0.012077 -0.097680 0.115888 -0.086605 -0.134435 0.056458 0.077977 8.893599 12.854005 1.921725 -1.805647 7.111592 0.307818 6.715200 0.023326 184 O 3.891023 5.071413 6.398335 -0.554352 38.300277 0.52103521E+03 0.12413959E+05 8.999224 7.010995 0.442002 2.188387 0.998331 27.475399 71.641209 0.726673 0.353772 -1.144434 0.034525 -0.036138 -0.041881 0.065207 -0.045705 -0.015505 -0.032671 -0.002255 0.084601 -0.071531 0.023237 0.048295 10.671309 9.304684 -3.475507 -4.447277 9.637947 5.122020 13.071295 0.053149 185 O -0.192761 10.574351 5.583703 -0.525259 34.737721 0.55888774E+03 0.13567679E+05 8.441967 7.373397 0.258766 2.131692 0.997823 27.609948 72.956301 0.691645 0.364789 -1.134326 -0.020847 -0.017383 0.001334 0.027176 -0.049866 -0.078562 -0.059298 -0.059047 -0.086640 -0.134443 0.056461 0.077982 8.893543 10.211434 -3.447328 -0.636173 9.754107 1.717556 6.715087 0.023332 186 O -1.281516 12.362477 6.398335 -0.554355 38.300341 0.52103760E+03 0.12414030E+05 8.999234 7.011017 0.442011 2.188388 0.998331 27.475441 71.641361 0.726671 0.353773 -1.144434 -0.014037 -0.047969 -0.041884 0.065210 0.023832 -0.036047 -0.002911 -0.078036 0.084602 -0.071532 0.023234 0.048298 10.671307 6.544777 1.882077 2.212176 12.397880 6.412445 13.071263 0.053151 187 O -1.442277 7.742384 5.583703 -0.525277 34.737681 0.55888917E+03 0.13567720E+05 8.441918 7.373371 0.258836 2.131708 0.997822 27.610152 72.956815 0.691651 0.364786 -1.134329 0.025468 -0.009354 0.001342 0.027165 0.050493 0.090640 -0.038387 -0.056861 -0.086622 -0.134446 0.056470 0.077976 8.893479 6.882935 1.525620 -1.169409 13.082370 -1.409744 6.715131 0.023323 188 O -2.446461 5.905432 6.398335 -0.554351 38.299078 0.52101721E+03 0.12413408E+05 8.998989 7.010838 0.442027 2.188395 0.998331 27.475157 71.639933 0.726688 0.353768 -1.144439 0.048558 0.011830 -0.041881 0.065206 0.021875 0.020540 -0.029768 0.080287 0.084598 -0.071531 0.023238 0.048293 10.670999 12.564159 1.593411 -6.659202 6.377968 -1.290415 13.070870 0.053148 189 O 1.635037 8.076255 5.583703 -0.525275 34.738153 0.55889436E+03 0.13567880E+05 8.442010 7.373414 0.258828 2.131704 0.997822 27.610193 72.957069 0.691648 0.364787 -1.134328 -0.004631 0.026745 0.001339 0.027176 -0.000631 -0.012077 0.097680 0.115888 -0.086605 -0.134435 0.056458 0.077977 8.893603 12.854012 1.921726 1.805648 7.111595 -0.307818 6.715203 0.023326 190 O 3.727977 8.125082 6.398335 -0.554353 38.300299 0.52103562E+03 0.12413972E+05 8.999228 7.010999 0.442001 2.188386 0.998331 27.475406 71.641237 0.726673 0.353772 -1.144434 -0.034525 0.036138 -0.041881 0.065207 -0.045706 0.015506 0.032671 -0.002256 0.084602 -0.071532 0.023237 0.048295 10.671314 9.304689 -3.475509 4.447279 9.637952 -5.122022 13.071300 0.053150 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 27.864112 The total net atomic charge of the unit cell is 0.000000 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= 64338 The rms potential error without charges in kcal/mol is= 11.61371 The rms potential error with partial charges in kcal/mol is= 0.69418 The RRMSE value at monopole order= 0.05977 The rms potential error with partial charges and cloud penetration in kcal/mol is= 0.72019 The RRMSE value at monopole order with cloud penetration is= 0.06201 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 1.22696 The RRMSE value at dipole order= 0.10565 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 1.17986 The RRMSE value at dipole order with cloud penetration= 0.10159 ****************************************************** 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.