274 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 10.286000 0.000000 0.000000 }, { 2.990835 18.926141 0.000000 }, { 4.545272 3.610734 18.916355 }] Dy 9.189283 19.885966 10.812021 1.918000 Dy 12.411656 11.146149 10.737112 1.899191 Dy 14.863790 14.449125 18.186373 1.945603 Dy 8.632824 2.650909 8.104334 1.918000 Dy 5.410451 11.390726 8.179243 1.899191 Dy 2.958317 8.087750 0.729982 1.945603 H 11.697972 2.125804 10.789889 0.134149 H 9.447803 2.688453 14.054852 0.112791 H 14.339783 21.789736 15.339272 0.105014 H 16.424175 21.521143 14.378321 0.115244 H 11.863168 15.775008 10.004860 0.123884 H 3.833579 14.846212 6.834479 0.105913 H 13.768038 16.955040 5.964327 0.105976 H 12.411860 18.464241 7.069042 0.113173 H 12.717855 10.105942 4.785838 0.116685 H 9.322827 11.632760 3.365220 0.117033 H 8.773613 12.378467 5.497093 0.102051 H 10.198689 11.957855 7.269555 0.119235 H 7.553251 7.916642 0.058641 0.127695 H 10.602892 7.832211 18.772591 0.117269 H 12.757477 6.946940 18.844473 0.108278 H 10.034485 4.760758 0.073774 0.119499 H 6.516788 18.317790 9.444936 0.094718 H 5.009309 16.541408 9.647341 0.119504 H 5.194563 15.145564 11.436828 0.126155 H 6.482890 14.475196 13.735165 0.116975 H 7.819348 14.986201 15.212533 0.123592 H 9.703882 16.556626 16.122409 0.109827 H 10.992329 18.355596 15.810290 0.117410 H 10.872657 19.522822 13.814614 0.086638 H 10.064492 9.344524 9.076067 0.086672 H 8.739942 7.446145 9.085525 0.125266 H 8.922740 5.967462 10.827722 0.124102 H 9.974865 5.417225 13.110926 0.111659 H 11.152650 6.041423 14.873930 0.120464 H 12.471643 7.802353 16.018369 0.109708 H 13.451941 9.876198 15.986212 0.121158 H 13.331054 11.167091 14.043502 0.096293 H 16.464196 17.245457 16.746649 0.089770 H 6.148791 18.746578 14.993103 0.119675 H 14.840608 18.549425 13.345488 0.115229 H 12.911074 17.211580 12.335355 0.123790 H 11.319845 15.650346 12.603967 0.127772 H 10.229152 13.906973 14.069985 0.113045 H 10.298370 12.623452 15.952162 0.129274 H 12.141709 12.751128 17.334948 0.084446 H 6.124135 20.411071 8.126466 0.134149 H 5.383469 0.922281 4.861503 0.112791 H 3.482324 0.747139 3.577083 0.105014 H 1.397932 1.015732 4.538034 0.115244 H 5.958939 6.761867 8.911495 0.123884 H 13.988528 7.690663 12.081876 0.105913 H 4.054069 5.581835 12.952028 0.105976 H 5.410247 4.072634 11.847313 0.113173 H 5.104252 12.430933 14.130517 0.116685 H 8.499280 10.904115 15.551135 0.117033 H 9.048494 10.158408 13.419262 0.102051 H 7.623418 10.579020 11.646800 0.119235 H 10.268856 14.620233 18.857714 0.127695 H 7.219215 14.704664 0.143764 0.117269 H 5.064630 15.589935 0.071882 0.108277 H 7.787622 17.776117 18.842581 0.119498 H 11.305319 4.219085 9.471419 0.094718 H 12.812798 5.995467 9.269014 0.119504 H 12.627544 7.391311 7.479527 0.126155 H 11.339217 8.061679 5.181190 0.116975 H 10.002759 7.550674 3.703822 0.123592 H 8.118225 5.980249 2.793946 0.109827 H 6.829778 4.181279 3.106065 0.117410 H 6.949450 3.014053 5.101741 0.086638 H 7.757615 13.192351 9.840288 0.086672 H 9.082165 15.090730 9.830830 0.125266 H 8.899367 16.569413 8.088633 0.124102 H 7.847242 17.119650 5.805429 0.111658 H 6.669457 16.495452 4.042425 0.120464 H 5.350464 14.734522 2.897986 0.109708 H 4.370166 12.660677 2.930143 0.121158 H 4.491053 11.369784 4.872853 0.096293 H 1.357911 5.291418 2.169706 0.089770 H 1.387316 3.790297 3.923252 0.119675 H 2.981499 3.987450 5.570867 0.115229 H 4.911033 5.325295 6.581000 0.123790 H 6.502262 6.886529 6.312388 0.127772 H 7.592955 8.629902 4.846370 0.113045 H 7.523737 9.913423 2.964193 0.129274 H 5.680398 9.785747 1.581407 0.084446 C 15.758047 21.195149 12.495955 -0.010731 C 11.625828 2.250645 11.708656 -0.132038 C 10.370784 2.419814 12.290523 -0.021442 C 10.283699 2.613834 13.654014 -0.120675 C 14.411845 21.621521 14.428261 -0.100101 C 15.657237 21.457302 13.855473 -0.111332 C 6.805321 20.908974 11.865284 0.561914 C 9.148344 2.431900 11.402968 0.653536 C 12.024951 17.288173 8.677310 -0.025315 C 12.246511 16.015078 9.191268 -0.128790 C 13.025005 15.104768 8.514251 -0.028384 C 13.593765 15.458929 7.297930 -0.101849 C 13.376080 16.717809 6.773947 -0.092302 C 12.579290 17.628810 7.441694 -0.089830 C 11.217808 18.277598 9.427722 0.631538 C 13.281498 13.740863 9.057151 0.660650 C 11.629408 11.020036 6.197565 -0.029911 C 11.921279 10.563161 4.929413 -0.145070 C 11.058896 10.766687 3.858936 -0.016252 C 9.896833 11.461920 4.076475 -0.097704 C 9.567673 11.916086 5.355220 -0.089431 C 10.426693 11.676838 6.412077 -0.093513 C 12.587359 10.818773 7.334438 0.658787 C 11.354438 10.224228 2.496391 0.651263 C 8.981209 6.487035 0.062991 -0.027533 C 7.690435 6.997462 0.027240 -0.139113 C 11.155389 9.752701 18.861119 -0.000368 C 11.338196 8.398750 18.825556 -0.108305 C 12.629847 7.868020 18.870956 -0.104831 C 9.172340 5.109348 0.035941 -0.111632 C 10.148074 7.427961 0.121065 0.644799 C 9.785980 10.370802 18.835204 0.562444 C 6.588284 17.743288 10.173216 0.118901 C 5.672408 16.674445 10.284822 -0.115555 C 5.791763 15.853464 11.347921 -0.085589 C 6.759941 16.025982 12.301306 0.051899 C 7.644087 17.134732 12.131058 0.132325 C 6.995005 15.238780 13.600859 -0.106609 C 7.789784 15.533298 14.459662 -0.124771 C 8.714000 16.671469 14.423721 0.062315 C 9.620757 17.048377 15.337381 -0.098161 C 10.391898 18.089528 15.150109 -0.119940 C 10.302714 18.797900 13.943245 0.106426 C 8.616397 17.423620 13.148758 0.116574 C 10.095981 8.781651 9.815697 0.135112 C 9.310505 7.622014 9.798672 -0.107276 C 9.401835 6.764526 10.839071 -0.080774 C 10.199415 7.069924 11.913520 0.055659 C 10.903628 8.299369 11.892712 0.121803 C 10.381289 6.254296 13.093901 -0.120997 C 11.081429 6.613672 14.143759 -0.144827 C 11.728993 7.872359 14.174025 0.066813 C 12.410371 8.330611 15.256040 -0.094275 C 13.004901 9.553414 15.237124 -0.119974 C 12.929892 10.329297 14.056743 0.118712 C 11.685551 8.706565 13.031477 0.119458 C 15.824194 17.142602 16.078902 0.116169 C 15.809197 18.058127 15.025261 -0.136367 C 14.868015 17.935440 14.045394 -0.096731 C 13.944700 16.888027 14.090793 0.050743 C 14.013774 16.011688 15.200994 0.121622 C 12.919289 16.679537 13.097684 -0.139332 C 11.983325 15.743190 13.249015 -0.116335 C 11.985155 14.874737 14.390617 0.056511 C 10.946392 13.975376 14.656392 -0.067820 C 10.989610 13.214609 15.757324 -0.121977 C 12.089302 13.325270 16.604776 0.118634 C 13.016104 14.986165 15.331327 0.134887 C 2.064060 1.341726 6.420400 -0.010731 C 3.205444 1.360089 7.207699 -0.132038 C 7.451323 20.117061 6.625832 -0.021442 C 4.547573 0.996900 5.262341 -0.120675 C 3.410262 0.915354 4.488094 -0.100100 C 2.164870 1.079573 5.060882 -0.111332 C 11.016786 1.627901 7.051071 0.561914 C 8.673763 20.104975 7.513387 0.653536 C 5.797156 5.248702 10.239045 -0.025315 C 5.575596 6.521797 9.725087 -0.128790 C 4.797102 7.432107 10.402104 -0.028384 C 4.228342 7.077946 11.618425 -0.101849 C 4.446027 5.819066 12.142408 -0.092301 C 5.242817 4.908065 11.474661 -0.089830 C 6.604299 4.259277 9.488633 0.631538 C 4.540609 8.796012 9.859204 0.660650 C 6.192699 11.516839 12.718790 -0.029911 C 5.900828 11.973714 13.986942 -0.145070 C 6.763211 11.770188 15.057419 -0.016251 C 7.925274 11.074955 14.839880 -0.097704 C 8.254434 10.620789 13.561135 -0.089430 C 7.395414 10.860037 12.504278 -0.093513 C 5.234748 11.718102 11.581917 0.658787 C 6.467669 12.312647 16.419964 0.651263 C 8.840898 16.049840 18.853364 -0.027533 C 5.586400 11.928679 -0.027240 -0.139113 C 6.666718 12.784174 0.055236 -0.000368 C 6.483911 14.138125 0.090799 -0.108305 C 5.192260 14.668855 0.045399 -0.104831 C 8.649767 17.427527 18.880414 -0.111632 C 7.674033 15.108914 18.795290 0.644799 C 8.036127 12.166073 0.081151 0.562444 C 11.233823 4.793587 8.743139 0.118901 C 12.149699 5.862430 8.631533 -0.115555 C 12.030344 6.683411 7.568434 -0.085589 C 11.062166 6.510893 6.615049 0.051899 C 10.178020 5.402143 6.785297 0.132325 C 10.827102 7.298095 5.315496 -0.106609 C 10.032323 7.003577 4.456693 -0.124771 C 9.108107 5.865406 4.492634 0.062315 C 8.201350 5.488498 3.578974 -0.098161 C 7.430209 4.447347 3.766246 -0.119940 C 7.519393 3.738975 4.973110 0.106426 C 9.205710 5.113255 5.767597 0.116574 C 7.726126 13.755224 9.100658 0.135112 C 8.511602 14.914861 9.117683 -0.107276 C 8.420272 15.772349 8.077284 -0.080774 C 7.622692 15.466951 7.002835 0.055659 C 6.918479 14.237506 7.023643 0.121803 C 7.440818 16.282579 5.822454 -0.120997 C 6.740678 15.923203 4.772596 -0.144827 C 6.093114 14.664516 4.742330 0.066813 C 5.411736 14.206264 3.660315 -0.094275 C 4.817206 12.983461 3.679231 -0.119974 C 4.892215 12.207578 4.859612 0.118712 C 6.136556 13.830310 5.884878 0.119458 C 1.997913 5.394273 2.837453 0.116169 C 2.012910 4.478748 3.891094 -0.136367 C 2.954092 4.601435 4.870961 -0.096731 C 3.877407 5.648848 4.825562 0.050743 C 3.808333 6.525187 3.715361 0.121622 C 4.902818 5.857338 5.818671 -0.139332 C 5.838782 6.793685 5.667340 -0.116335 C 5.836952 7.662138 4.525738 0.056511 C 6.875715 8.561499 4.259963 -0.067820 C 6.832497 9.322266 3.159031 -0.121977 C 5.732805 9.211605 2.311579 0.118634 C 4.806003 7.550710 3.585028 0.134887 N 12.309345 9.899750 12.973404 -0.346618 N 10.872755 9.119075 10.815993 -0.364637 N 7.548799 17.962327 11.064933 -0.348286 N 9.451188 18.495219 12.972269 -0.327257 N 14.963691 16.127361 16.173862 -0.327896 N 13.072989 14.211266 16.429611 -0.370731 N 10.132631 12.644310 11.520249 0.756804 N 5.512762 12.637125 5.942951 -0.346618 N 6.949352 13.417800 8.100362 -0.364637 N 10.273308 4.574548 7.851422 -0.348286 N 8.370919 4.041656 5.944086 -0.327257 N 2.858416 6.409514 2.742493 -0.327896 N 4.749118 8.325609 2.486744 -0.370731 N 7.689476 9.892565 7.396106 0.756804 O 6.893893 20.758823 10.637423 -0.596852 O 7.840315 20.798836 12.614939 -0.658257 O 11.099644 20.787669 11.843530 -0.655047 O 9.278579 2.995231 10.301847 -0.635601 O 10.448011 17.888226 10.320763 -0.616138 O 11.305947 19.511157 9.125060 -0.722363 O 12.562319 13.358344 9.995024 -0.632681 O 3.911363 13.047963 8.537519 -0.711286 O 12.102865 10.857779 8.489660 -0.667219 O 3.507809 10.632044 7.068096 -0.650155 O 10.808620 10.799638 1.522010 -0.666102 O 12.123198 9.234610 2.415240 -0.676554 O 14.505700 12.228467 18.688791 -0.663875 O 11.251962 6.967071 0.527388 -0.647833 O 4.234515 6.069522 0.231536 -0.633648 O 9.670301 11.608106 18.577941 -0.622793 O 10.090963 12.018746 10.451097 -0.485082 O 11.124027 12.413713 12.275390 -0.536726 O 9.292888 13.487667 11.843530 -0.398720 O 10.928214 1.778052 8.278932 -0.596852 O 9.981792 1.738039 6.301416 -0.658257 O 6.722463 1.749206 7.072825 -0.655047 O 8.543528 19.541644 8.614508 -0.635601 O 7.374096 4.648649 8.595592 -0.616138 O 6.516160 3.025718 9.791295 -0.722363 O 5.259788 9.178531 8.921331 -0.632680 O 13.910744 9.488912 10.378836 -0.711286 O 5.719242 11.679096 10.426695 -0.667219 O 14.314298 11.904831 11.848259 -0.650155 O 7.013487 11.737237 17.394345 -0.666102 O 5.698909 13.302265 16.501115 -0.676554 O 3.316407 10.308408 0.227564 -0.663875 O 6.570145 15.569804 18.388967 -0.647833 O 13.587592 16.467353 18.684819 -0.633648 O 8.151806 10.928769 0.338414 -0.622793 O 7.731144 10.518129 8.465258 -0.485082 O 6.698080 10.123162 6.640965 -0.536726 O 8.529219 9.049208 7.072825 -0.398720 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 Dy 9.189283 19.885966 10.812021 1.918000 165.622911 0.38618804E+04 0.13880255E+06 20.602152 17.429176 2.616831 2.519243 0.999448 76.993877 183.991206 0.577725 0.294976 -1.309944 0.026385 0.074262 -0.047727 0.092135 -0.020587 0.033726 0.068682 0.012805 0.042414 -0.086195 0.013146 0.073049 25.114105 27.737621 0.012639 -3.962061 30.181752 -4.233781 17.422943 -0.000007 2 Dy 12.411656 11.146149 10.737112 1.899191 163.021485 0.39647697E+04 0.14348507E+06 20.022720 17.474837 2.501738 2.484601 0.999367 77.445563 185.897914 0.585973 0.288828 -1.316449 0.056791 0.041643 -0.045678 0.083939 -0.046152 0.066723 0.072144 0.002405 0.030031 -0.123483 0.041073 0.082410 22.435687 24.824687 -1.892194 -1.739578 23.928483 0.060089 18.553892 0.000010 3 Dy 14.863790 14.449125 18.186373 1.945603 175.628239 0.38799064E+04 0.13933638E+06 20.656887 16.842846 2.529930 2.504486 0.999544 75.991032 180.348817 0.622045 0.274183 -1.336750 0.030786 -0.020974 0.073723 0.082600 0.041324 -0.047798 0.069841 -0.102572 -0.122269 -0.117655 0.010204 0.107451 25.882951 28.388877 -2.992320 1.033870 16.166486 -1.821291 33.093489 -0.000000 4 Dy 8.632824 2.650909 8.104334 1.918000 165.622917 0.38618806E+04 0.13880256E+06 20.602152 17.429176 2.616831 2.519243 0.999448 76.993879 183.991211 0.577725 0.294976 -1.309944 -0.026385 -0.074262 0.047727 0.092135 -0.020587 0.033726 0.068682 0.012805 0.042414 -0.086195 0.013146 0.073049 25.114106 27.737621 0.012639 -3.962060 30.181753 -4.233781 17.422943 -0.000007 5 Dy 5.410451 11.390726 8.179243 1.899191 163.021483 0.39647697E+04 0.14348507E+06 20.022720 17.474837 2.501738 2.484601 0.999367 77.445563 185.897915 0.585973 0.288828 -1.316449 -0.056791 -0.041643 0.045678 0.083939 -0.046152 0.066723 0.072144 0.002405 0.030031 -0.123483 0.041073 0.082410 22.435687 24.824687 -1.892194 -1.739578 23.928484 0.060089 18.553892 0.000010 6 Dy 2.958317 8.087750 0.729982 1.945603 175.628227 0.38799061E+04 0.13933637E+06 20.656885 16.842845 2.529930 2.504486 0.999544 75.991031 180.348809 0.622045 0.274183 -1.336750 -0.030786 0.020974 -0.073723 0.082600 0.041324 -0.047798 0.069841 -0.102572 -0.122269 -0.117655 0.010204 0.107451 25.882948 28.388875 -2.992319 1.033869 16.166485 -1.821291 33.093483 -0.000000 7 H 11.697972 2.125804 10.789889 0.134149 0.916189 0.67393420E+01 0.64419362E+02 1.645124 1.586355 -1.378713 2.241296 0.993715 3.670490 10.689851 0.457607 1.400278 -0.682025 0.001801 -0.005511 -0.040061 0.040479 0.003282 0.000852 0.002439 0.002383 0.020861 -0.007137 -0.000545 0.007683 1.635844 1.495849 -0.063668 -0.034131 1.396880 0.001308 2.014804 -0.000001 8 H 9.447803 2.688453 14.054852 0.112791 1.120899 0.81422484E+01 0.78808293E+02 1.669015 1.583152 -0.839257 2.477525 0.999415 3.205584 8.385624 0.548209 1.154336 -0.741095 -0.034279 0.000838 0.017018 0.038280 -0.002128 -0.006030 0.001906 0.024903 0.022429 -0.016456 0.002033 0.014423 1.685892 2.089410 0.029816 -0.284343 1.477136 0.004122 1.491130 -0.000002 9 H 14.339783 21.789736 15.339272 0.105014 1.079131 0.75730126E+01 0.71225890E+02 1.555346 1.470382 -0.759718 2.509275 0.999761 3.085381 7.686286 0.608295 1.070589 -0.763204 -0.002534 0.005232 0.035750 0.036219 -0.001643 0.000525 0.005188 0.032409 0.030592 -0.022223 0.010841 0.011382 1.566793 1.276121 -0.017432 -0.074287 1.386047 0.145608 2.038211 -0.000003 10 H 16.424175 21.521143 14.378321 0.115244 1.161247 0.86944607E+01 0.85594672E+02 1.709547 1.638491 -0.922247 2.437696 0.998878 3.277324 8.662810 0.537311 1.157915 -0.740092 0.032127 0.002400 0.022123 0.039081 0.003398 0.007864 0.005205 0.019391 0.034895 -0.016675 -0.001011 0.017686 1.701513 1.972942 0.026486 0.296277 1.497542 0.003252 1.634055 -0.000002 11 H 11.863168 15.775008 10.004860 0.123884 0.892742 0.65939827E+01 0.62751205E+02 1.626275 1.576241 -1.242773 2.299366 0.994843 3.675324 10.715864 0.455515 1.412957 -0.679796 -0.017526 -0.011289 0.032611 0.038705 0.000756 -0.008628 -0.003463 -0.000875 0.025649 -0.009117 -0.004368 0.013485 1.626556 1.521484 -0.000284 -0.229477 1.521467 -0.126964 1.836717 0.000000 12 H 3.833579 14.846212 6.834479 0.105913 1.064381 0.77310113E+01 0.76293270E+02 1.801030 1.683794 -1.258011 2.276160 0.994367 3.845949 11.291060 0.451319 1.375223 -0.686775 0.017672 -0.026579 -0.019220 0.037258 -0.003003 -0.006555 0.003077 -0.013484 0.011203 -0.011592 0.001724 0.009869 1.865885 1.844344 -0.504713 -0.378868 2.061608 0.375731 1.691702 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-0.011487 0.009992 0.039036 0.041899 -0.007090 -0.003172 0.007719 0.008460 0.023696 -0.013594 0.000013 0.013580 1.669374 1.505158 -0.104678 -0.156845 1.434266 0.281473 2.068699 0.000002 19 H 7.553251 7.916642 0.058641 0.127695 0.903041 0.65647467E+01 0.62729221E+02 1.668449 1.594846 -1.382963 2.234597 0.993046 3.807891 11.315858 0.441168 1.452950 -0.671565 -0.004882 0.039602 0.002102 0.039957 -0.000577 0.002107 0.002921 -0.017965 -0.023438 -0.009323 -0.003975 0.013298 1.689550 1.531442 -0.129097 -0.029950 2.012426 -0.086520 1.524782 -0.000000 20 H 10.602892 7.832211 18.772591 0.117269 1.148041 0.84931304E+01 0.82954693E+02 1.683894 1.609273 -0.979646 2.414954 0.998503 3.225467 8.435650 0.548416 1.143466 -0.743937 -0.031846 -0.022547 -0.001246 0.039039 0.006288 0.003571 0.000312 -0.008807 -0.046952 -0.016322 0.000699 0.015623 1.678971 1.881143 0.337766 0.028456 1.698302 0.055181 1.457468 -0.000001 21 H 12.757477 6.946940 18.844473 0.108278 1.074164 0.74586981E+01 0.69814394E+02 1.544217 1.453731 -0.777140 2.502832 0.999715 3.061808 7.584350 0.615869 1.062518 -0.765417 0.005367 -0.035690 0.000002 0.036091 -0.000244 0.001461 0.000690 -0.000484 -0.067208 -0.022481 0.010936 0.011545 1.564056 1.268676 -0.109639 0.009635 2.066971 0.051862 1.356520 -0.000003 22 H 10.034485 4.760758 0.073774 0.119499 1.093572 0.78833984E+01 0.75678285E+02 1.638460 1.555144 -0.878750 2.463128 0.999240 3.173570 8.263970 0.554612 1.150427 -0.741829 0.037186 -0.015655 0.001523 0.040376 -0.008589 -0.000515 -0.001667 0.002236 -0.045881 -0.015485 -0.000840 0.016325 1.656204 2.087617 -0.221048 0.117976 1.446723 0.003369 1.434272 -0.000001 23 H 6.516788 18.317790 9.444936 0.094718 1.026666 0.72429972E+01 0.70175672E+02 1.748174 1.621737 -1.083468 2.357726 0.996898 3.730947 10.779846 0.464263 1.361676 -0.689908 -0.009056 0.030055 -0.037529 0.048926 0.000087 0.011811 -0.007251 -0.000140 0.016748 -0.013153 -0.002682 0.015835 1.813213 1.417137 -0.009981 0.039553 2.020775 -0.595403 2.001726 -0.000001 24 H 5.009309 16.541408 9.647341 0.119504 0.921297 0.65028729E+01 0.61129603E+02 1.606213 1.523285 -1.005599 2.402969 0.997955 3.506298 9.872957 0.486936 1.338099 -0.695194 -0.024796 -0.004900 -0.024801 0.035411 0.004616 0.007775 -0.010076 -0.008388 0.005550 -0.015306 0.002384 0.012921 1.629887 1.865590 0.131724 0.481762 1.334446 0.088259 1.689624 -0.000000 25 H 5.194563 15.145564 11.436828 0.126155 0.830307 0.58300839E+01 0.52977944E+02 1.471270 1.423363 -0.708292 2.560974 0.999854 3.181478 8.619752 0.517247 1.303130 -0.704449 -0.024006 -0.031128 0.001078 0.039324 0.010957 0.006065 -0.005895 -0.006359 -0.003136 -0.015702 0.003656 0.012046 1.489287 1.567697 0.363455 -0.004993 1.643744 -0.037838 1.256420 0.000001 26 H 6.482890 14.475196 13.735165 0.116975 0.895768 0.63618934E+01 0.59867188E+02 1.616919 1.537060 -1.024085 2.394243 0.997029 3.616374 10.407901 0.467388 1.392600 -0.683811 -0.014436 -0.026949 0.011953 0.032826 0.009472 0.005956 -0.004642 0.005963 0.011192 -0.014690 0.005293 0.009397 1.652519 1.627980 0.434814 -0.027417 1.962317 -0.091284 1.367260 0.000000 27 H 7.819348 14.986201 15.212533 0.123592 0.863255 0.61453776E+01 0.56965448E+02 1.547144 1.489284 -0.795187 2.514516 0.999191 3.369212 9.424696 0.488208 1.353437 -0.693127 -0.005005 -0.023674 0.026232 0.035688 0.006690 0.005932 -0.008700 -0.008013 0.019774 -0.015371 0.002484 0.012887 1.579715 1.376989 0.014170 0.053140 1.502652 -0.356912 1.859504 -0.000000 28 H 9.703882 16.556626 16.122409 0.109827 0.953446 0.67365639E+01 0.64373543E+02 1.691313 1.585020 -1.211115 2.305709 0.994187 3.734484 10.867634 0.458326 1.398500 -0.682375 0.006476 -0.016725 0.026837 0.032278 0.008933 0.007591 -0.006913 0.000531 -0.000596 -0.015644 0.006494 0.009150 1.771847 1.417119 -0.036433 0.119929 1.560342 -0.450074 2.338079 -0.000001 29 H 10.992329 18.355596 15.810290 0.117410 1.088655 0.79300321E+01 0.77128745E+02 1.708276 1.618965 -0.801092 2.501214 0.999578 3.313405 9.020492 0.508082 1.239456 -0.719727 0.024518 0.007098 0.026422 0.036737 0.012599 0.011881 -0.004195 -0.003712 -0.001130 -0.019856 0.004894 0.014962 1.730284 1.768617 0.175850 0.420453 1.443775 0.103838 1.978461 -0.000001 30 H 10.872657 19.522822 13.814614 0.086638 1.182224 0.81672707E+01 0.80650533E+02 1.842045 1.662583 -1.026466 2.374086 0.997590 3.682326 10.361933 0.488714 1.269174 -0.709916 0.026535 0.034547 -0.004326 0.043776 0.008343 0.008351 0.003132 0.001236 -0.009787 -0.010082 -0.003975 0.014057 1.957853 1.987565 0.684968 -0.169257 2.341786 -0.338726 1.544208 -0.000001 31 H 10.064492 9.344524 9.076067 0.086672 1.072823 0.78239858E+01 0.77863788E+02 1.837783 1.713099 -1.465892 2.168340 0.992817 4.113341 12.344182 0.437553 1.406593 -0.679213 -0.001207 0.030415 -0.034882 0.046295 0.001592 -0.002127 -0.009346 -0.014809 0.012155 -0.009760 -0.004612 0.014372 1.867404 1.565670 -0.001466 0.115923 1.879716 -0.503747 2.156827 0.000001 32 H 8.739942 7.446145 9.085525 0.125266 0.928206 0.66161901E+01 0.62845912E+02 1.653479 1.567651 -1.082119 2.375001 0.996455 3.600369 10.395691 0.462930 1.392907 -0.684070 -0.026328 -0.010279 -0.027112 0.039165 0.005950 0.010928 0.002677 0.001698 0.001679 -0.011014 -0.002977 0.013990 1.692640 1.790149 0.129802 0.463459 1.452777 0.110135 1.834994 0.000000 33 H 8.922740 5.967462 10.827722 0.124102 0.937221 0.65978762E+01 0.62351959E+02 1.644167 1.549777 -0.991060 2.424245 0.997323 3.458312 9.817034 0.474782 1.365103 -0.690577 -0.019026 -0.032975 -0.003261 0.038210 0.009403 0.005232 -0.005297 -0.012627 0.002966 -0.015015 0.003591 0.011424 1.701478 1.660577 0.462626 0.098909 2.109030 0.075095 1.334825 -0.000000 34 H 9.974865 5.417225 13.110926 0.111659 1.123154 0.80301307E+01 0.78757659E+02 1.771556 1.645393 -0.997943 2.404212 0.997726 3.491037 9.707994 0.493956 1.264294 -0.712437 -0.015125 -0.030912 0.001486 0.034446 0.010963 0.007205 -0.003026 -0.002420 0.014536 -0.016091 0.005568 0.010524 1.846635 1.548561 0.413413 0.081309 2.555495 0.044070 1.435849 -0.000000 35 H 11.152650 6.041423 14.873930 0.120464 1.115076 0.81510795E+01 0.79229608E+02 1.684737 1.601214 -0.882757 2.464272 0.998934 3.257593 8.651452 0.534219 1.179545 -0.734177 0.000685 -0.021879 0.025982 0.033974 0.010152 0.007573 -0.005958 -0.009952 0.018529 -0.018170 0.007783 0.010386 1.683694 1.309623 0.013169 0.080090 1.843416 -0.327779 1.898044 -0.000000 36 H 12.471643 7.802353 16.018369 0.109708 1.139532 0.83024375E+01 0.81591662E+02 1.740150 1.636183 -1.062005 2.371598 0.997290 3.470626 9.463081 0.515438 1.209176 -0.724999 0.002612 -0.018817 0.024711 0.031169 0.005690 0.005207 -0.005018 -0.013472 -0.007153 -0.012242 0.001442 0.010800 1.770607 1.328624 0.012547 0.116260 1.600510 -0.266266 2.382685 0.000000 37 H 13.451941 9.876198 15.986212 0.121158 1.039733 0.71928944E+01 0.68937324E+02 1.713144 1.580605 -0.875994 2.468536 0.999181 3.419215 9.537033 0.490660 1.302490 -0.704012 0.018829 0.013845 0.030164 0.038158 0.011951 0.010117 0.000189 -0.012078 -0.000846 -0.017666 0.001929 0.015738 1.814712 1.560499 0.232779 0.422213 1.531084 0.379272 2.352552 0.000001 38 H 13.331054 11.167091 14.043502 0.096293 0.985106 0.68581769E+01 0.65532004E+02 1.701276 1.579078 -1.015161 2.394568 0.997193 3.649768 10.464853 0.470145 1.363420 -0.689840 0.018309 0.044747 0.001541 0.048372 0.008243 0.011605 0.002323 -0.023260 -0.005589 -0.019676 0.002389 0.017288 1.756074 1.696466 0.487143 -0.000691 2.144702 0.053874 1.427055 0.000001 39 H 16.464196 17.245457 16.746649 0.089770 1.161956 0.81421892E+01 0.80277725E+02 1.820613 1.661537 -0.948085 2.416416 0.998169 3.606848 10.115548 0.488587 1.271481 -0.710153 0.030342 0.007202 0.032586 0.045104 0.011441 0.006148 0.003270 0.004256 -0.005956 -0.010932 -0.004395 0.015327 1.914204 2.081706 0.024710 0.662464 1.432097 -0.066596 2.228808 -0.000001 40 H 6.148791 18.746578 14.993103 0.119675 1.088385 0.80154460E+01 0.78562418E+02 1.739862 1.651945 -0.840046 2.485612 0.999182 3.400075 9.445972 0.489468 1.276718 -0.710836 0.027706 0.027880 -0.004127 0.039521 0.016463 0.009140 -0.004058 0.002773 0.004990 -0.021118 0.004190 0.016928 1.771597 1.839048 0.434994 -0.049297 2.037855 -0.169054 1.437889 -0.000002 41 H 14.840608 18.549425 13.345488 0.115229 0.960858 0.69294284E+01 0.66519838E+02 1.686150 1.598561 -1.166088 2.332148 0.994887 3.657925 10.582882 0.461382 1.382904 -0.685995 -0.000411 0.022902 -0.026720 0.035194 0.004847 0.005644 -0.007046 0.006845 0.010270 -0.012595 0.003744 0.008851 1.745180 1.418778 0.035381 -0.001187 2.019985 -0.550766 1.796776 -0.000001 42 H 12.911074 17.211580 12.335355 0.123790 0.917457 0.66316475E+01 0.62475892E+02 1.594309 1.534826 -0.822599 2.500563 0.999213 3.374912 9.428979 0.488076 1.332073 -0.697880 -0.004190 0.020809 -0.032563 0.038870 0.008288 0.008144 -0.010321 -0.002497 0.013513 -0.018090 0.005458 0.012632 1.613568 1.409858 0.023027 0.030747 1.586420 -0.389111 1.844427 -0.000001 43 H 11.319845 15.650346 12.603967 0.127772 0.880767 0.62487142E+01 0.58436638E+02 1.593951 1.521579 -1.015549 2.415061 0.996889 3.475716 9.915188 0.471392 1.389407 -0.685400 -0.025421 -0.002024 -0.028383 0.038156 0.004978 0.008703 -0.006671 0.001330 0.015808 -0.013808 0.002079 0.011729 1.632882 1.777073 0.084021 0.381771 1.366017 0.022928 1.755555 0.000000 44 H 10.229152 13.906973 14.069985 0.113045 0.972394 0.70383684E+01 0.68192622E+02 1.722788 1.627705 -1.349078 2.236000 0.993255 3.895130 11.520426 0.447847 1.411597 -0.678849 -0.025726 -0.007674 -0.020602 0.033840 0.006819 -0.000129 -0.007307 0.005850 -0.010165 -0.011056 0.000487 0.010569 1.782976 2.005664 0.075152 0.472441 1.445613 0.079175 1.897651 0.000000 45 H 10.298370 12.623452 15.952162 0.129274 0.883851 0.61160618E+01 0.56544426E+02 1.560004 1.476159 -0.918038 2.454559 0.998924 3.357723 9.336135 0.495864 1.336060 -0.696373 -0.028700 -0.019803 0.007965 0.035767 0.007602 0.002584 -0.006399 0.008620 -0.003894 -0.012334 0.002827 0.009508 1.593405 1.796987 0.410792 -0.111980 1.563947 -0.140297 1.419279 0.000000 46 H 12.141709 12.751128 17.334948 0.084446 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12.123198 9.234610 2.415240 -0.676554 44.447270 0.73967145E+03 0.19258128E+05 9.972819 8.500339 0.090981 2.041605 0.996856 30.182721 82.573490 0.642194 0.366324 -1.133226 -0.036770 0.041272 0.040854 0.068735 0.029364 0.000568 -0.010857 0.004650 -0.231896 -0.078426 0.009986 0.068440 10.935988 11.231631 -4.350012 -2.459173 10.716275 1.733014 10.860057 -0.000000 249 O 14.505700 12.228467 18.688791 -0.663875 44.384881 0.73792396E+03 0.19231046E+05 10.000483 8.547034 0.015342 2.023177 0.995920 30.092078 82.782865 0.633088 0.371236 -1.127710 -0.021560 -0.067161 0.023368 0.074306 -0.047562 -0.045014 0.012206 -0.072139 0.227549 -0.104655 0.009446 0.095209 10.529255 8.390223 0.043974 0.276865 13.663375 -3.486902 9.534166 -0.000001 250 O 11.251962 6.967071 0.527388 -0.647833 44.085869 0.64909367E+03 0.16384893E+05 10.047797 7.988480 -0.006229 2.028787 0.995318 29.311761 79.402582 0.658139 0.368682 -1.129473 -0.043971 -0.021606 -0.018187 0.052259 -0.056328 0.002235 0.008655 0.060410 0.149441 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0.61250758E+03 0.15225034E+05 8.483818 7.746232 0.251946 2.121057 0.996094 28.524654 76.452726 0.670747 0.367368 -1.131499 0.042434 -0.027126 0.003853 0.050510 0.031863 -0.019655 0.002873 -0.116590 0.144228 -0.093235 0.041921 0.051314 8.650519 8.435403 -0.792280 -1.985886 7.362223 0.317073 10.153931 -0.000004 257 O 9.981792 1.738039 6.301416 -0.658257 35.034433 0.59729651E+03 0.14756615E+05 8.485126 7.570295 0.402335 2.146493 0.997215 29.508062 78.895209 0.689037 0.359805 -1.137188 0.036069 -0.029231 -0.031999 0.056386 0.016249 0.069646 -0.028837 -0.008413 -0.168323 -0.104447 0.040268 0.064180 9.163934 12.643153 -2.020379 1.234039 8.218545 -1.152463 6.630104 -0.000004 258 O 6.722463 1.749206 7.072825 -0.655047 44.458230 0.65093315E+03 0.16425338E+05 10.061047 7.971402 0.084169 2.055149 0.995636 29.364028 79.251670 0.663077 0.366070 -1.132696 -0.036900 -0.034416 -0.014431 0.052482 0.002816 -0.062581 0.010989 -0.049006 -0.111976 -0.086946 0.038921 0.048025 12.028325 17.494391 5.911405 -1.703678 11.141153 -2.404321 7.449432 -0.000003 259 O 8.543528 19.541644 8.614508 -0.635601 43.369154 0.70727605E+03 0.18248534E+05 9.909878 8.400975 -0.140043 1.989021 0.994540 29.428963 80.707671 0.634403 0.374198 -1.124815 -0.005930 0.005463 -0.050255 0.050898 -0.047737 -0.046382 0.001235 -0.089183 -0.018530 -0.085310 0.011187 0.074123 10.748387 8.449203 0.542780 0.163666 10.721457 -4.423156 13.074502 -0.000002 260 O 7.374096 4.648649 8.595592 -0.616138 39.190092 0.63215189E+03 0.15800352E+05 9.127026 7.808299 0.355611 2.152797 0.996298 28.533080 76.095556 0.677545 0.361679 -1.138617 -0.032667 0.040031 0.012056 0.053056 0.046282 0.023395 -0.028044 0.098547 0.093600 -0.092963 0.034143 0.058820 10.024705 11.204521 0.141062 -4.023659 9.319326 -1.227837 9.550266 -0.000002 261 O 6.516160 3.025718 9.791295 -0.722363 55.805347 0.84873884E+03 0.22935784E+05 11.762703 9.170961 -0.163150 1.938546 0.997290 31.875697 89.669230 0.609930 0.371610 -1.125980 -0.028959 0.075280 -0.012885 0.081681 0.025950 0.085058 -0.001418 -0.011649 -0.005477 -0.092349 0.006798 0.085551 15.238443 9.854840 -0.501710 -0.907394 27.908492 -3.020208 7.951997 -0.000003 262 O 5.259788 9.178531 8.921331 -0.632680 39.217720 0.64964391E+03 0.16373887E+05 9.140048 7.951855 0.232213 2.107245 0.997264 28.926533 77.858024 0.665789 0.365000 -1.134273 -0.009294 -0.052831 0.013943 0.055425 0.047327 0.010188 0.016741 0.083468 0.117358 -0.083674 0.025638 0.058036 9.573748 9.178982 1.843328 -3.203682 10.227491 -2.707715 9.314771 0.000003 263 O 13.910744 9.488912 10.378836 -0.711286 49.141987 0.81171566E+03 0.21679927E+05 10.713611 8.958075 -0.049088 1.981692 0.997418 31.319358 87.429853 0.618580 0.370729 -1.127278 0.057451 -0.068092 -0.006191 0.089306 0.002987 0.042896 0.065730 0.075959 0.036135 -0.091366 0.007476 0.083891 12.161784 14.071440 -5.856380 -2.946638 14.333535 2.578140 8.080378 0.000004 264 O 5.719242 11.679096 10.426695 -0.667219 44.056389 0.74016600E+03 0.19300697E+05 9.947272 8.555048 -0.028270 2.014011 0.995312 29.957878 82.390042 0.633454 0.370806 -1.128236 0.018173 0.013000 0.070192 0.073663 0.010261 -0.049924 -0.002394 -0.125546 -0.036206 -0.089434 0.019140 0.070294 10.574533 8.283522 0.506687 -1.625104 6.926248 0.349752 16.513828 0.000004 265 O 14.314298 11.904831 11.848259 -0.650155 40.749830 0.66270444E+03 0.16806395E+05 9.439225 8.065421 0.072594 2.054545 0.995598 29.283797 79.371166 0.656124 0.368100 -1.130530 0.046532 0.036310 0.023477 0.063520 0.002329 -0.037736 0.002935 -0.026063 -0.225897 -0.088039 0.037149 0.050890 10.488911 17.443085 0.521201 0.393038 6.662452 0.304394 7.361196 0.000004 266 O 7.013487 11.737237 17.394345 -0.666102 46.711680 0.67578033E+03 0.17234109E+05 10.416662 8.132975 0.084990 2.040199 0.997760 29.963853 81.630164 0.654332 0.367049 -1.130538 -0.014042 0.002172 -0.065225 0.066755 0.058320 0.023103 -0.056919 0.042861 -0.119260 -0.101414 0.017454 0.083960 13.183040 9.309732 -1.342937 3.966407 6.915495 -2.877337 23.323891 0.000000 267 O 5.698909 13.302265 16.501115 -0.676554 44.447272 0.73967149E+03 0.19258129E+05 9.972819 8.500339 0.090981 2.041605 0.996856 30.182722 82.573492 0.642194 0.366324 -1.133226 0.036770 -0.041272 -0.040854 0.068735 0.029364 0.000568 -0.010857 0.004650 -0.231896 -0.078426 0.009986 0.068440 10.935988 11.231631 -4.350012 -2.459173 10.716274 1.733014 10.860057 -0.000000 268 O 3.316407 10.308408 0.227564 -0.663875 44.384886 0.73792406E+03 0.19231049E+05 10.000484 8.547034 0.015342 2.023177 0.995920 30.092080 82.782873 0.633088 0.371236 -1.127710 0.021559 0.067161 -0.023368 0.074306 -0.047562 -0.045014 0.012206 -0.072139 0.227549 -0.104655 0.009446 0.095209 10.529256 8.390224 0.043974 0.276865 13.663376 -3.486903 9.534167 -0.000001 269 O 6.570145 15.569804 18.388967 -0.647833 44.085867 0.64909362E+03 0.16384892E+05 10.047797 7.988480 -0.006229 2.028787 0.995318 29.311759 79.402577 0.658139 0.368682 -1.129473 0.043971 0.021606 0.018187 0.052259 -0.056328 0.002235 0.008655 0.060410 0.149441 -0.089351 0.038473 0.050878 11.920744 18.409800 -0.762687 4.641370 6.897346 -1.593831 10.455086 -0.000001 270 O 13.587592 16.467353 18.684819 -0.633648 32.744482 0.53754301E+03 0.12948929E+05 8.079273 7.161891 0.402599 2.148759 0.997951 29.030803 76.914780 0.710578 0.357827 -1.137529 -0.026948 0.034043 0.032458 0.054210 0.067925 -0.008788 0.001176 0.082410 0.141893 -0.103284 0.043435 0.059849 8.638576 12.128389 1.020986 -2.282109 6.385599 -0.702749 7.401740 -0.000002 271 O 8.151806 10.928769 0.338414 -0.622793 38.382457 0.65628295E+03 0.16552267E+05 9.012403 7.974432 0.320165 2.139928 0.995416 28.774029 77.000534 0.668344 0.363362 -1.137679 -0.035482 0.008990 0.033023 0.049298 -0.009795 0.032611 0.001137 -0.141192 0.059256 -0.090772 0.029339 0.061433 9.633212 9.389794 -2.053223 -0.359433 10.463016 -1.717699 9.046825 -0.000001 272 O 7.731144 10.518129 8.465258 -0.485082 33.734376 0.55488964E+03 0.13412996E+05 8.295906 7.408361 0.379909 2.197785 0.993934 26.589078 69.539953 0.683153 0.370910 -1.132436 0.048106 -0.021351 0.018569 0.055811 0.063895 -0.035362 0.068606 -0.092585 0.225988 -0.136203 0.017850 0.118353 8.829330 7.990133 -0.730499 0.045301 8.401469 3.204421 10.096388 0.000005 273 O 6.698080 10.123162 6.640965 -0.536726 36.037951 0.61763991E+03 0.15338066E+05 8.680148 7.824923 0.173122 2.118076 0.992930 27.495296 72.932567 0.663460 0.371754 -1.131574 0.018250 -0.052308 -0.037944 0.067149 0.008139 0.080376 -0.065951 0.136840 -0.039190 -0.123650 -0.003125 0.126775 9.225962 11.181887 -2.004697 2.072516 7.365609 0.555848 9.130389 0.000003 274 O 8.529219 9.049208 7.072825 -0.398720 28.668626 0.42923540E+03 0.96721173E+04 7.275997 6.375013 1.159826 2.494121 0.996115 24.310690 60.191989 0.765565 0.355057 -1.151786 -0.012725 0.011711 0.009431 0.019698 -0.053878 -0.065981 -0.009375 -0.025228 -0.205343 -0.110935 0.013192 0.097742 7.856121 9.130792 -3.457304 -0.758376 8.227267 1.414866 6.210303 0.000002 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is -0.000005 The total net atomic charge of the unit cell is 0.000010 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= 103688 The rms potential error without charges in kcal/mol is= 6.20447 The rms potential error with partial charges in kcal/mol is= 0.73880 The RRMSE value at monopole order= 0.11908 The rms potential error with partial charges and cloud penetration in kcal/mol is= 0.75439 The RRMSE value at monopole order with cloud penetration is= 0.12159 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.20792 The RRMSE value at dipole order= 0.03351 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.19970 The RRMSE value at dipole order with cloud penetration= 0.03219 ****************************************************** 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.