178 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 11.397200 0.000000 0.000000 }, { -5.558660 10.437612 0.000000 }, { 0.000000 0.000000 18.991400 }] Co 2.671188 1.753101 9.603571 0.829139 Co 0.248082 3.465705 0.107871 0.829063 Co 3.167352 8.684511 9.387829 0.828900 Co 5.590458 6.971907 18.883529 0.828665 Co 2.919270 5.218806 9.495700 1.113671 Co 0.000000 0.000000 0.000000 1.114071 H 5.515322 1.163794 6.369716 0.117511 H 6.811826 5.164530 4.434492 0.115846 H 5.292271 5.141568 6.100038 0.125403 H 8.392113 3.894273 2.905684 0.114677 H 2.936805 10.352024 3.097497 0.117755 H 1.476100 10.340542 4.795328 0.118052 H -0.363771 5.127999 10.498446 0.127047 H -1.961231 6.775054 11.474604 0.109520 H 9.873584 2.691860 7.528191 0.119856 H -3.361758 9.764386 10.078736 0.239732 H -1.183361 9.793611 10.428178 0.140448 H -1.470208 8.588067 9.417835 0.129562 H -0.935275 9.978357 8.834799 0.145296 H -4.436198 9.872937 8.128319 0.149118 H -3.378731 8.668437 8.069446 0.131340 H -2.979897 10.066033 7.380058 0.147013 H 8.801148 4.055012 15.865416 0.117487 H 7.504644 0.054276 13.930192 0.115746 H 9.024199 0.077238 15.595738 0.125374 H 5.924357 1.324533 12.401384 0.114621 H 5.821005 5.304394 12.593197 0.117611 H 7.281710 5.315876 14.291028 0.118032 H 3.283041 0.090807 1.002746 0.126900 H -0.678159 8.881364 1.978904 0.109417 H 4.442886 2.526946 17.023891 0.119697 H 0.722368 5.892032 0.583036 0.239705 H -1.456029 5.862807 0.932478 0.140304 H -1.169182 7.068351 18.913535 0.129390 H -1.704115 5.678061 18.330499 0.145052 H 1.796808 5.783481 17.624019 0.148999 H 0.739341 6.987981 17.565146 0.131163 H 0.340507 5.590385 16.875758 0.146743 H 0.323218 9.273818 12.621684 0.117471 H -0.973286 5.273082 14.556908 0.115797 H 0.546269 5.296044 12.891362 0.125348 H -2.553573 6.543339 16.085716 0.114680 H 2.901735 0.085588 15.893903 0.117723 H 4.362440 0.097070 14.196072 0.118073 H 6.202311 5.309613 8.492954 0.127061 H 7.799771 3.662558 7.516796 0.109526 H -4.035044 7.745752 11.463209 0.119811 H 9.200298 0.673226 8.912664 0.239776 H 7.021901 0.644001 8.563222 0.140510 H 7.308748 1.849545 9.573565 0.129532 H 6.773815 0.459255 10.156601 0.145277 H 10.274738 0.564675 10.863081 0.149180 H 9.217271 1.769175 10.921954 0.131401 H 8.818437 0.371579 11.611342 0.146995 H -2.962608 6.382600 3.125984 0.117462 H -1.666104 10.383336 5.061208 0.115753 H -3.185659 10.360374 3.395662 0.125324 H -0.085817 9.113079 6.590016 0.114592 H 0.017535 5.133218 6.398203 0.117556 H -1.443170 5.121736 4.700371 0.117930 H 2.555499 10.346805 17.988654 0.126904 H 6.516699 1.556248 17.012496 0.109414 H 1.395654 7.910666 1.967509 0.119642 H 5.116172 4.545580 18.408364 0.239798 H 7.294569 4.574805 18.058922 0.140412 H 7.007722 3.369261 0.077865 0.129429 H 7.542655 4.759551 0.660901 0.145157 H 4.041732 4.654131 1.367381 0.149129 H 5.099199 3.449631 1.426254 0.131297 H 5.498033 4.847227 2.115642 0.146881 C 4.224922 3.143809 7.514897 0.597156 C 5.240217 3.129196 6.404280 -0.015960 C 5.783450 1.950790 5.971276 -0.192055 C 6.733529 1.917389 4.920862 0.085217 C 7.148220 3.137546 4.335167 0.080026 C 6.579193 4.347265 4.809952 -0.142521 C 5.658243 4.343090 5.804721 -0.108591 C 8.107972 3.103102 3.298996 -0.180793 C 8.629495 1.920521 2.836176 -0.016599 C 9.685124 1.896514 1.762402 0.601687 C 8.184727 0.709758 3.412944 -0.101993 C 7.280818 0.701408 4.424047 -0.149534 C 0.583401 3.092664 9.107706 0.575821 C -0.724375 3.819122 9.048073 -0.008412 C -0.998595 4.830527 9.912941 -0.157461 C -2.285616 5.447390 9.949405 0.080143 C -2.606228 6.483845 10.864030 -0.137852 C -1.721337 3.373436 8.135726 -0.122341 C -1.483795 9.572334 9.522668 -0.302189 C -3.480385 9.629741 8.107239 -0.300250 C 10.091548 2.074997 17.010597 0.596615 C 9.076253 2.089610 15.899980 -0.016136 C 8.533020 3.268016 15.466976 -0.192177 C 7.582941 3.301417 14.416562 0.085205 C 7.168250 2.081260 13.830867 0.080038 C 7.737277 0.871541 14.305652 -0.142640 C 8.658227 0.875716 15.300421 -0.108679 C 6.208498 2.115704 12.794696 -0.181238 C 5.686975 3.298285 12.331876 -0.016456 C 4.631346 3.322292 11.258102 0.600894 C 6.131743 4.509048 12.908644 -0.102116 C 7.035652 4.517398 13.919747 -0.149773 C 2.335869 2.126142 18.603406 0.576505 C 3.643645 1.399684 18.543773 -0.008292 C 3.917865 0.388279 0.417241 -0.157599 C -0.353774 10.209028 0.453705 0.079916 C -0.033162 9.172573 1.368330 -0.138085 C 4.640607 1.845370 17.631426 -0.122489 C -1.155595 6.084084 0.026968 -0.302308 C 0.840995 6.026677 17.602939 -0.300171 C 1.613618 7.293803 11.476503 0.597108 C 0.598323 7.308416 12.587120 -0.016038 C 0.055090 8.486822 13.020124 -0.192080 C -0.894989 8.520223 14.070538 0.085198 C -1.309680 7.300066 14.656233 0.080035 C -0.740653 6.090347 14.181448 -0.142531 C 0.180297 6.094522 13.186679 -0.108636 C -2.269432 7.334510 15.692404 -0.180845 C -2.790955 8.517091 16.155224 -0.016594 C -3.846584 8.541098 17.228998 0.601612 C -2.346187 9.727854 15.578456 -0.102029 C -1.442278 9.736204 14.567353 -0.149600 C 5.255139 7.344948 9.883694 0.575941 C 6.562915 6.618490 9.943327 -0.008458 C 6.837135 5.607085 9.078459 -0.157411 C 8.124156 4.990222 9.041995 0.080139 C 8.444768 3.953767 8.127370 -0.137859 C 7.559877 7.064176 10.855674 -0.122337 C 7.322335 0.865278 9.468732 -0.302193 C 9.318925 0.807871 10.884161 -0.300259 C -4.253008 8.362615 1.980803 0.596615 C -3.237713 8.348002 3.091420 -0.016191 C -2.694480 7.169596 3.524424 -0.192185 C -1.744401 7.136195 4.574838 0.085161 C -1.329710 8.356352 5.160533 0.080006 C -1.898737 9.566071 4.685748 -0.142659 C -2.819687 9.561896 3.690979 -0.108721 C -0.369958 8.321908 6.196704 -0.181232 C 0.151565 7.139327 6.659524 -0.016482 C 1.207194 7.115320 7.733298 0.600869 C -0.293203 5.928564 6.082756 -0.102187 C -1.197112 5.920214 5.071653 -0.149801 C 3.502671 8.311470 0.387994 0.576552 C 2.194895 9.037928 0.447627 -0.008316 C 1.920675 10.049333 18.574159 -0.157611 C 6.192314 0.228584 18.537695 0.079924 C 5.871702 1.265039 17.623070 -0.138109 C 1.197933 8.592242 1.359974 -0.122413 C 6.994135 4.353528 -0.026968 -0.302309 C 4.997545 4.410935 1.388461 -0.300174 N -2.864949 10.096302 9.370167 -0.257144 N 0.225559 5.560116 18.865867 -0.257356 N 8.703489 0.341310 9.621233 -0.257054 N 5.612981 4.877496 0.125533 -0.257327 O 1.567019 3.584380 9.768606 -0.592675 O 3.764772 2.035334 7.902701 -0.540239 O 3.911147 4.277855 7.962144 -0.569610 O -1.357749 3.017722 1.286477 -0.569861 O 10.149833 0.777811 1.457210 -0.555657 O 0.694589 1.971143 8.567590 -0.529747 O 1.352251 1.634426 0.272906 -0.594020 O -0.845502 3.183472 17.398401 -0.539559 O 10.405323 0.940951 17.457844 -0.568540 O 4.277019 2.201084 10.782177 -0.570541 O 4.166637 4.440995 10.952910 -0.555618 O 2.224681 3.247663 18.063290 -0.530615 O 4.271521 6.853232 9.222794 -0.592448 O 2.073768 8.402278 11.088699 -0.540055 O 1.927393 6.159757 11.029256 -0.569530 O 7.196289 7.419890 17.704923 -0.569735 O -4.311293 9.659801 17.534190 -0.555618 O 5.143951 8.466469 10.423810 -0.529652 O 4.486289 8.803186 18.718494 -0.593977 O 6.684042 7.254140 1.592999 -0.539467 O -4.566783 9.496661 1.533556 -0.568461 O 1.561521 8.236528 8.209223 -0.570631 O 1.671903 5.996617 8.038490 -0.555591 O 3.613859 7.189949 0.928110 -0.530450 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 Co 2.671188 1.753101 9.603571 0.829139 101.579493 0.23382493E+04 0.77567416E+05 16.414564 14.607315 0.714550 2.075560 0.996645 47.722215 127.027503 0.539556 0.342201 -1.206319 0.029816 0.069490 0.002944 0.075674 -0.064327 -0.001086 0.037479 0.175326 -0.035424 -0.114975 -0.000982 0.115957 18.289608 20.813910 -2.491463 1.527245 21.490112 0.121655 12.564803 2.758967 2 Co 0.248082 3.465705 0.107871 0.829063 101.588489 0.23384777E+04 0.77573685E+05 16.411454 14.604536 0.717891 2.076606 0.996632 47.735385 127.044339 0.539823 0.342037 -1.206513 -0.028596 -0.069884 0.002798 0.075560 -0.064963 0.002620 -0.039440 0.181149 -0.020072 -0.120117 0.003500 0.116617 18.286516 20.810326 -2.494209 -1.526005 21.488001 -0.120784 12.561222 2.764414 3 Co 3.167352 8.684511 9.387829 0.828900 101.605506 0.23389872E+04 0.77592791E+05 16.410409 14.603753 0.716305 2.076043 0.996638 47.747682 127.068063 0.539983 0.341926 -1.206642 -0.029619 -0.069665 -0.003393 0.075776 -0.064837 -0.002512 0.037331 0.175197 -0.030706 -0.115388 -0.000357 0.115746 18.284787 20.808692 -2.490570 1.526759 21.483678 0.121669 12.561990 2.754817 4 Co 5.590458 6.971907 18.883529 0.828665 101.632558 0.23397482E+04 0.77629498E+05 16.419504 14.611304 0.716744 2.076144 0.996637 47.738059 127.079364 0.539521 0.342169 -1.206349 0.028664 0.069783 -0.002636 0.075487 -0.064858 0.002129 -0.039761 0.182128 -0.021504 -0.120531 0.003455 0.117076 18.295853 20.820673 -2.495827 -1.526933 21.500023 -0.121022 12.566863 2.760186 5 Co 2.919270 5.218806 9.495700 1.113671 100.857615 0.17309206E+04 0.53384837E+05 17.397309 13.482564 0.725937 2.130631 0.997564 42.574640 110.100506 0.504274 0.393821 -1.161989 -0.000054 -0.000052 0.000017 0.000077 0.028318 -0.000991 0.025234 0.090735 0.237484 -0.096493 0.013396 0.083097 21.548603 25.322370 -5.226020 0.718324 21.757897 0.898221 17.565542 2.924520 6 Co 0.000000 0.000000 0.000000 1.114071 101.225681 0.17388376E+04 0.53666728E+05 17.399721 13.483670 0.736575 2.133652 0.997522 42.672047 110.233436 0.506141 0.392092 -1.163777 -0.000026 0.000003 -0.000003 0.000026 -0.005780 0.039538 0.022899 0.040629 0.269587 -0.071924 -0.032669 0.104594 21.551533 25.326782 -5.222177 -0.716747 21.761053 -0.900264 17.566763 2.936192 7 H 5.515322 1.163794 6.369716 0.117511 0.938352 0.66047658E+01 0.62799918E+02 1.671125 1.567271 -1.248125 2.291187 0.994357 3.714987 10.782164 0.461894 1.394640 -0.682882 -0.010064 -0.028978 0.014492 0.033927 0.000042 -0.004884 -0.002987 -0.018091 -0.014637 -0.010865 -0.001194 0.012059 1.726255 1.494352 0.264385 -0.192310 2.037234 -0.232607 1.647179 0.000157 8 H 6.811826 5.164530 4.434492 0.115846 1.021169 0.72076436E+01 0.69059656E+02 1.682687 1.573974 -0.973564 2.421016 0.997593 3.465852 9.640950 0.495955 1.288941 -0.706411 0.004203 0.035059 -0.010858 0.036942 -0.006515 -0.011941 0.000077 -0.017591 -0.015636 -0.018398 0.003821 0.014577 1.732307 1.479514 0.288694 -0.177936 2.061697 -0.364443 1.655709 0.000018 9 H 5.292271 5.141568 6.100038 0.125403 1.015655 0.72666585E+01 0.68678065E+02 1.586532 1.514314 -0.827600 2.494149 0.999567 3.148072 8.261525 0.547639 1.183391 -0.733106 -0.016453 0.037638 0.011297 0.042602 -0.003923 -0.006287 -0.000162 -0.024532 -0.029106 -0.015169 -0.002586 0.017754 1.604480 1.472626 -0.249907 -0.183587 1.798429 0.221309 1.542384 0.000086 10 H 8.392113 3.894273 2.905684 0.114677 0.957526 0.68962223E+01 0.66278134E+02 1.693842 1.602333 -1.210887 2.304673 0.994672 3.747767 10.933226 0.456480 1.396129 -0.682748 0.010936 0.028557 -0.015373 0.034226 0.000943 -0.004853 -0.003011 -0.017840 -0.017281 -0.010847 -0.001627 0.012474 1.736270 1.499565 0.203557 -0.179602 2.019820 -0.228992 1.689424 -0.000046 11 H 2.936805 10.352024 3.097497 0.117755 1.043080 0.75550584E+01 0.72792437E+02 1.669296 1.585787 -1.006378 2.408046 0.998069 3.361323 9.188180 0.509301 1.248197 -0.716537 0.013696 -0.036284 -0.009651 0.039966 -0.005658 -0.007049 -0.002789 -0.026829 -0.027475 -0.017065 -0.002140 0.019206 1.696557 1.506151 -0.221912 -0.203806 1.967508 0.342422 1.616013 -0.000042 12 H 1.476100 10.340542 4.795328 0.118052 0.995474 0.70627267E+01 0.67232341E+02 1.647291 1.554425 -0.860129 2.477090 0.999109 3.384340 9.339977 0.501536 1.282916 -0.708249 -0.006156 -0.033224 0.011568 0.035715 -0.005597 -0.011897 -0.000275 -0.018126 -0.009546 -0.018121 0.005014 0.013107 1.680223 1.450044 0.279611 -0.206448 2.001954 -0.306007 1.588672 -0.000020 13 H -0.363771 5.127999 10.498446 0.127047 0.900089 0.64759673E+01 0.61544435E+02 1.653062 1.575949 -1.323160 2.264508 0.994092 3.720483 10.952495 0.448137 1.438173 -0.674664 0.025982 0.011854 0.021250 0.035597 -0.003546 0.005093 0.003585 -0.002830 0.000842 -0.008418 0.003671 0.004747 1.680422 1.859583 0.155100 0.328303 1.492086 0.250604 1.689596 -0.000079 14 H -1.961231 6.775054 11.474604 0.109520 0.981586 0.70737953E+01 0.68423637E+02 1.714823 1.616393 -1.329448 2.241584 0.993228 3.868536 11.324835 0.457172 1.385072 -0.684053 0.020884 0.011625 0.022636 0.032919 -0.006493 0.001129 0.013807 0.004761 -0.006013 -0.016944 0.003236 0.013708 1.756641 1.892346 0.198618 0.481481 1.499973 0.208281 1.877604 0.000008 15 H 9.873584 2.691860 7.528191 0.119856 1.047797 0.78139692E+01 0.75613010E+02 1.654444 1.598942 -0.832959 2.483837 0.999492 3.286966 8.884471 0.515889 1.226945 -0.722579 0.006739 -0.025395 -0.029412 0.039439 0.001049 0.002009 0.014074 0.002288 0.009554 -0.014173 -0.000754 0.014927 1.657792 1.493872 -0.119926 -0.078285 1.803872 0.292494 1.675633 0.000236 16 H -3.361758 9.764386 10.078736 0.239732 0.798343 0.59600186E+01 0.55251194E+02 1.525303 1.512825 -1.084599 2.434808 0.998178 3.088585 8.860894 0.458829 1.439994 -0.677214 -0.021595 -0.020920 0.031818 0.043777 0.001307 -0.001046 -0.004158 0.035826 0.056847 -0.027798 0.008357 0.019441 1.524551 1.553851 0.130013 -0.241881 1.423591 -0.170355 1.596212 0.001113 17 H -1.183361 9.793611 10.428178 0.140448 0.946847 0.69940048E+01 0.67114552E+02 1.668052 1.601780 -1.007646 2.413071 0.996925 3.511327 10.067850 0.463985 1.375660 -0.688749 0.003068 0.006252 0.023424 0.024437 -0.003208 -0.000046 0.004500 0.015984 0.024500 -0.013590 0.004365 0.009226 1.696202 1.508942 0.108404 0.340823 1.459152 0.153655 2.120513 -0.000198 18 H -1.470208 8.588067 9.417835 0.129562 0.970639 0.74024915E+01 0.72124174E+02 1.692504 1.645184 -1.066322 2.368183 0.996628 3.697032 10.717462 0.458480 1.371142 -0.688603 0.002398 -0.019569 -0.004162 0.020150 -0.006039 0.005189 0.001783 0.000927 -0.031729 -0.012798 0.001123 0.011675 1.713852 1.407654 0.020235 -0.002144 2.340238 0.020560 1.393664 0.001570 19 H -0.935275 9.978357 8.834799 0.145296 0.857228 0.62635843E+01 0.58941881E+02 1.605164 1.550307 -1.135309 2.358491 0.995135 3.585210 10.450144 0.452336 1.438944 -0.675604 0.008525 0.011847 -0.020868 0.025465 -0.000041 -0.001931 -0.006918 0.010815 0.004198 -0.010295 0.003472 0.006823 1.632783 1.665017 0.242541 -0.308199 1.524790 -0.233188 1.708541 0.000071 20 H -4.436198 9.872937 8.128319 0.149118 1.135601 0.85565817E+01 0.85113939E+02 1.794959 1.705764 -0.947522 2.441874 0.998420 3.359588 9.354700 0.482877 1.275172 -0.712165 -0.023125 0.009698 0.003569 0.025329 -0.003857 0.003371 0.005127 0.014477 0.011630 -0.012249 0.004211 0.008038 1.824394 2.482962 -0.266957 -0.055380 1.595596 0.008958 1.394625 0.000015 21 H -3.378731 8.668437 8.069446 0.131340 1.025387 0.78489878E+01 0.76866755E+02 1.701845 1.653855 -0.942841 2.433139 0.998281 3.480465 9.805589 0.478596 1.306809 -0.703597 0.004983 -0.020162 0.003127 0.021003 -0.002197 0.009767 0.002876 -0.009869 0.005142 -0.013189 0.004455 0.008734 1.714908 1.395310 -0.018107 -0.015198 2.345048 0.027113 1.404365 0.001159 22 H -2.979897 10.066033 7.380058 0.147013 1.031040 0.77649401E+01 0.76249798E+02 1.742201 1.669200 -1.154970 2.345395 0.995377 3.562843 10.230090 0.463549 1.345582 -0.694712 0.016488 0.015412 -0.011294 0.025237 0.006067 0.001809 -0.005017 0.009109 0.006507 -0.010832 0.004183 0.006649 1.768148 1.650096 0.221306 -0.405490 1.616307 -0.283527 2.038041 0.000094 23 H 8.801148 4.055012 15.865416 0.117487 0.938599 0.66069955E+01 0.62826424E+02 1.671392 1.567511 -1.248162 2.291104 0.994355 3.715692 10.784668 0.461870 1.394595 -0.682887 0.010059 0.028978 0.014487 0.033923 0.000042 0.004903 0.002985 -0.018066 -0.014785 -0.010885 -0.001184 0.012069 1.726542 1.494599 0.264429 0.192366 2.037557 0.232649 1.647472 0.000061 24 H 7.504644 0.054276 13.930192 0.115746 1.021387 0.72097235E+01 0.69085767E+02 1.683042 1.574292 -0.973748 2.420893 0.997589 3.466581 9.643956 0.495853 1.289090 -0.706378 -0.004226 -0.035049 -0.010848 0.036932 -0.006504 0.011945 -0.000089 -0.017606 -0.015634 -0.018400 0.003821 0.014579 1.732678 1.479811 0.288762 0.177994 2.062146 0.364539 1.656076 0.000020 25 H 9.024199 0.077238 15.595738 0.125374 1.015700 0.72674183E+01 0.68690540E+02 1.586973 1.514711 -0.826532 2.494757 0.999568 3.148256 8.263701 0.547367 1.183888 -0.732991 0.016452 -0.037621 0.011360 0.042604 -0.003907 0.006399 0.000154 -0.024388 -0.029111 -0.015246 -0.002438 0.017684 1.604938 1.473032 -0.250009 0.183678 1.798947 -0.221405 1.542836 -0.000010 26 H 5.924357 1.324533 12.401384 0.114621 0.957896 0.68996923E+01 0.66319967E+02 1.694255 1.602713 -1.211257 2.304420 0.994665 3.748860 10.937192 0.456434 1.396089 -0.682752 -0.010943 -0.028518 -0.015368 0.034193 0.000925 0.004867 0.003007 -0.017860 -0.017257 -0.010866 -0.001610 0.012476 1.736698 1.499926 0.203599 0.179685 2.020315 0.229038 1.689854 0.000040 27 H 5.821005 5.304394 12.593197 0.117611 1.044049 0.75638721E+01 0.72898011E+02 1.670202 1.586605 -1.007334 2.407474 0.998052 3.363218 9.194419 0.509225 1.248030 -0.716567 -0.013709 0.036225 -0.009620 0.039909 -0.005626 0.007029 0.002815 -0.026821 -0.027448 -0.017041 -0.002148 0.019189 1.697495 1.506936 -0.222070 0.203988 1.968633 -0.342691 1.616915 0.000094 28 H 7.281710 5.315876 14.291028 0.118032 0.995767 0.70653520E+01 0.67263046E+02 1.647517 1.554630 -0.860030 2.477029 0.999108 3.385062 9.342123 0.501547 1.282778 -0.708274 0.006135 0.033200 0.011574 0.035691 -0.005600 0.011908 0.000274 -0.018129 -0.009529 -0.018133 0.005021 0.013111 1.680460 1.450249 0.279655 0.206501 2.002217 0.306053 1.588913 -0.000012 29 H 3.283041 0.090807 1.002746 0.126900 0.900510 0.64798824E+01 0.61592080E+02 1.653679 1.576501 -1.324224 2.263962 0.994079 3.721942 10.958376 0.448018 1.438311 -0.674635 -0.026000 -0.011764 0.021245 0.035577 -0.003630 -0.005074 -0.003589 -0.002736 0.000889 -0.008445 0.003728 0.004717 1.681073 1.860363 0.155170 -0.328487 1.492622 -0.250754 1.690233 -0.000252 30 H -0.678159 8.881364 1.978904 0.109417 0.981722 0.70751335E+01 0.68440657E+02 1.715071 1.616614 -1.329592 2.241498 0.993223 3.869180 11.327511 0.457106 1.385190 -0.684030 -0.020877 -0.011630 0.022640 0.032919 -0.006500 -0.001144 -0.013809 0.004742 -0.006002 -0.016949 0.003239 0.013710 1.756909 1.892646 0.198648 -0.481587 1.500185 -0.208324 1.877897 -0.000135 31 H 4.442886 2.526946 17.023891 0.119697 1.048224 0.78181632E+01 0.75665203E+02 1.655036 1.599486 -0.833846 2.483388 0.999487 3.287889 8.888208 0.515736 1.227121 -0.722539 -0.006733 0.025404 -0.029396 0.039431 0.001062 -0.002018 -0.014071 0.002285 0.009543 -0.014169 -0.000759 0.014928 1.658394 1.494391 -0.120007 0.078323 1.804552 -0.292674 1.676240 0.000101 32 H 0.722368 5.892032 0.583036 0.239705 0.797949 0.59564495E+01 0.55211725E+02 1.525096 1.512623 -1.085456 2.434583 0.998174 3.087838 8.859228 0.458730 1.440473 -0.677135 0.021593 0.020924 0.031838 0.043792 0.001287 0.001023 0.004121 0.035768 0.056830 -0.027759 0.008335 0.019424 1.524346 1.553651 0.129992 0.241841 1.423398 0.170329 1.595990 0.001020 33 H -1.456029 5.862807 0.932478 0.140304 0.947123 0.69967387E+01 0.67148511E+02 1.668498 1.602191 -1.008428 2.412681 0.996916 3.512230 10.071589 0.463875 1.375827 -0.688716 -0.003029 -0.006249 0.023448 0.024455 -0.003191 0.000079 -0.004523 0.015975 0.024535 -0.013592 0.004338 0.009254 1.696668 1.509335 0.108430 -0.340947 1.459515 -0.153672 2.121153 -0.000347 34 H -1.169182 7.068351 18.913535 0.129390 0.970757 0.74035438E+01 0.72136267E+02 1.692594 1.645268 -1.066007 2.368277 0.996634 3.697264 10.717920 0.458487 1.371086 -0.688617 -0.002337 0.019561 -0.004141 0.020130 -0.006021 -0.005175 -0.001779 0.000967 -0.031696 -0.012776 0.001121 0.011655 1.713953 1.407735 0.020271 0.002139 2.340385 -0.020530 1.393738 0.001453 35 H -1.704115 5.678061 18.330499 0.145052 0.857923 0.62701773E+01 0.59020356E+02 1.606084 1.551155 -1.136399 2.357829 0.995115 3.587540 10.458920 0.452191 1.439004 -0.675586 -0.008518 -0.011814 -0.020857 0.025439 -0.000043 0.001923 0.006903 0.010898 0.004260 -0.010314 0.003491 0.006823 1.633740 1.666031 0.242743 0.308458 1.525655 0.233384 1.709534 -0.000015 36 H 1.796808 5.783481 17.624019 0.148999 1.135838 0.85589397E+01 0.85146193E+02 1.795516 1.706247 -0.948120 2.441656 0.998413 3.360060 9.357551 0.482687 1.275543 -0.712089 0.023154 -0.009692 0.003593 0.025357 -0.003867 -0.003357 -0.005124 0.014521 0.011654 -0.012268 0.004230 0.008038 1.824983 2.483902 -0.267102 0.055408 1.596071 -0.008966 1.394977 -0.000100 37 H 0.739341 6.987981 17.565146 0.131163 1.025433 0.78494120E+01 0.76872465E+02 1.701988 1.653978 -0.942736 2.433175 0.998283 3.480615 9.806326 0.478541 1.306934 -0.703575 -0.004958 0.020166 0.003161 0.021006 -0.002191 -0.009767 -0.002871 -0.009878 0.005163 -0.013189 0.004453 0.008736 1.715061 1.395411 -0.018132 0.015194 2.345324 -0.027108 1.404448 0.001055 38 H 0.340507 5.590385 16.875758 0.146743 1.031144 0.77658006E+01 0.76259673E+02 1.742311 1.669294 -1.153934 2.345795 0.995388 3.562995 10.230321 0.463540 1.345583 -0.694718 -0.016473 -0.015418 -0.011282 0.025226 0.006095 -0.001808 0.005021 0.009098 0.006540 -0.010853 0.004187 0.006667 1.768267 1.650228 0.221349 0.405548 1.616406 0.283571 2.038167 0.000020 39 H 0.323218 9.273818 12.621684 0.117471 0.938313 0.66044437E+01 0.62796340E+02 1.671120 1.567267 -1.247987 2.291254 0.994357 3.714952 10.782159 0.461878 1.394700 -0.682872 0.010064 0.028980 -0.014493 0.033929 0.000044 -0.004892 -0.002988 -0.018084 -0.014622 -0.010871 -0.001184 0.012054 1.726251 1.494350 0.264385 -0.192310 2.037227 -0.232606 1.647177 0.000147 40 H -0.973286 5.273082 14.556908 0.115797 1.021126 0.72072612E+01 0.69055226E+02 1.682671 1.573959 -0.973496 2.421054 0.997593 3.465782 9.640770 0.495943 1.288985 -0.706403 -0.004197 -0.035059 0.010866 0.036944 -0.006513 -0.011939 0.000074 -0.017593 -0.015632 -0.018396 0.003822 0.014574 1.732290 1.479499 0.288691 -0.177933 2.061678 -0.364440 1.655694 0.000006 41 H 0.546269 5.296044 12.891362 0.125348 1.015632 0.72664598E+01 0.68675849E+02 1.586538 1.514320 -0.827549 2.494185 0.999567 3.148028 8.261441 0.547623 1.183433 -0.733098 0.016455 -0.037645 -0.011298 0.042610 -0.003926 -0.006292 -0.000158 -0.024536 -0.029102 -0.015174 -0.002583 0.017757 1.604486 1.472631 -0.249908 -0.183588 1.798436 0.221309 1.542390 0.000099 42 H -2.553573 6.543339 16.085716 0.114680 0.957613 0.68970179E+01 0.66287593E+02 1.693920 1.602404 -1.210981 2.304609 0.994671 3.747998 10.933997 0.456479 1.396093 -0.682754 -0.010924 -0.028551 0.015377 0.034219 0.000941 -0.004848 -0.003010 -0.017849 -0.017281 -0.010845 -0.001633 0.012477 1.736351 1.499633 0.203566 -0.179615 2.019915 -0.229003 1.689505 -0.000047 43 H 2.901735 0.085588 15.893903 0.117723 1.043090 0.75551081E+01 0.72792676E+02 1.669274 1.585767 -1.006404 2.408026 0.998069 3.361330 9.188036 0.509319 1.248158 -0.716546 -0.013695 0.036283 0.009652 0.039964 -0.005658 -0.007046 -0.002790 -0.026830 -0.027472 -0.017063 -0.002142 0.019206 1.696533 1.506131 -0.221905 -0.203798 1.967479 0.342411 1.615989 -0.000033 44 H 4.362440 0.097070 14.196072 0.118073 0.995462 0.70625833E+01 0.67230085E+02 1.647211 1.554356 -0.860039 2.477118 0.999110 3.384283 9.339508 0.501577 1.282828 -0.708267 0.006151 0.033221 -0.011565 0.035710 -0.005600 -0.011895 -0.000276 -0.018125 -0.009550 -0.018120 0.005012 0.013108 1.680140 1.449981 0.279588 -0.206432 2.001840 -0.305981 1.588599 0.000010 45 H 6.202311 5.309613 8.492954 0.127061 0.900108 0.64761467E+01 0.61546625E+02 1.653087 1.575971 -1.323211 2.264482 0.994092 3.720538 10.952734 0.448133 1.438174 -0.674663 -0.025976 -0.011860 -0.021256 0.035598 -0.003548 0.005092 0.003584 -0.002840 0.000849 -0.008418 0.003673 0.004745 1.680449 1.859613 0.155107 0.328313 1.492108 0.250612 1.689624 -0.000089 46 H 7.799771 3.662558 7.516796 0.109526 0.981580 0.70737264E+01 0.68422596E+02 1.714794 1.616367 -1.329387 2.241610 0.993228 3.868481 11.324531 0.457185 1.385042 -0.684059 -0.020883 -0.011625 -0.022638 0.032920 -0.006492 0.001128 0.013806 0.004763 -0.006012 -0.016943 0.003236 0.013707 1.756611 1.892311 0.198615 0.481468 1.499952 0.208276 1.877572 0.000005 47 H -4.035044 7.745752 11.463209 0.119811 1.047899 0.78149685E+01 0.75625377E+02 1.654583 1.599071 -0.833060 2.483782 0.999491 3.287162 8.885267 0.515854 1.226985 -0.722570 -0.006729 0.025402 0.029415 0.039443 0.001048 0.002013 0.014077 0.002286 0.009549 -0.014176 -0.000755 0.014931 1.657933 1.493992 -0.119941 -0.078293 1.804032 0.292533 1.675776 0.000246 48 H 9.200298 0.673226 8.912664 0.239776 0.798206 0.59586794E+01 0.55235637E+02 1.525136 1.512661 -1.084567 2.434864 0.998179 3.088212 8.859551 0.458852 1.440006 -0.677213 0.021592 0.020923 -0.031831 0.043786 0.001311 -0.001040 -0.004138 0.035808 0.056861 -0.027788 0.008347 0.019441 1.524383 1.553680 0.129988 -0.241845 1.423431 -0.170326 1.596038 0.001083 49 H 7.021901 0.644001 8.563222 0.140510 0.946719 0.69928965E+01 0.67101978E+02 1.667980 1.601717 -1.007915 2.413000 0.996921 3.511112 10.067441 0.463962 1.375770 -0.688728 -0.003066 -0.006269 -0.023434 0.024451 -0.003206 -0.000052 0.004510 0.015979 0.024494 -0.013590 0.004360 0.009230 1.696127 1.508879 0.108396 0.340790 1.459100 0.153640 2.120402 -0.000237 50 H 7.308748 1.849545 9.573565 0.129532 0.970670 0.74027924E+01 0.72127781E+02 1.692533 1.645214 -1.066279 2.368194 0.996628 3.697129 10.717765 0.458478 1.371136 -0.688605 -0.002398 0.019570 0.004154 0.020149 -0.006041 0.005190 0.001783 0.000930 -0.031726 -0.012798 0.001121 0.011677 1.713881 1.407681 0.020238 -0.002144 2.340271 0.020551 1.393692 0.001553 51 H 6.773815 0.459255 10.156601 0.145277 0.857272 0.62640399E+01 0.58947422E+02 1.605234 1.550375 -1.135510 2.358391 0.995131 3.585416 10.450961 0.452319 1.438966 -0.675599 -0.008527 -0.011851 0.020859 0.025461 -0.000037 -0.001929 -0.006922 0.010809 0.004209 -0.010296 0.003470 0.006826 1.632854 1.665092 0.242553 -0.308208 1.524862 -0.233196 1.708608 0.000047 52 H 10.274738 0.564675 10.863081 0.149180 1.135461 0.85553403E+01 0.85099315E+02 1.794888 1.705701 -0.947478 2.441943 0.998420 3.359371 9.354262 0.482856 1.275264 -0.712146 0.023134 -0.009696 -0.003575 0.025338 -0.003861 0.003372 0.005127 0.014473 0.011620 -0.012249 0.004211 0.008038 1.824321 2.482847 -0.266930 -0.055382 1.595535 0.008957 1.394581 0.000015 53 H 9.217271 1.769175 10.921954 0.131401 1.025242 0.78476013E+01 0.76849864E+02 1.701690 1.653714 -0.942749 2.433209 0.998282 3.480184 9.804620 0.478613 1.306818 -0.703595 -0.004977 0.020168 -0.003133 0.021007 -0.002195 0.009767 0.002877 -0.009864 0.005140 -0.013187 0.004452 0.008735 1.714748 1.395203 -0.018099 -0.015196 2.344787 0.027101 1.404254 0.001174 54 H 8.818437 0.371579 11.611342 0.146995 1.031089 0.77654719E+01 0.76256603E+02 1.742280 1.669276 -1.155087 2.345334 0.995375 3.563011 10.230800 0.463529 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0.68688015E+02 1.586961 1.514701 -0.826557 2.494750 0.999568 3.148210 8.263542 0.547362 1.183907 -0.732989 -0.016455 0.037624 -0.011359 0.042607 -0.003908 0.006399 0.000154 -0.024393 -0.029107 -0.015247 -0.002438 0.017685 1.604926 1.473021 -0.250005 0.183675 1.798933 -0.221401 1.542824 -0.000022 58 H -0.085817 9.113079 6.590016 0.114592 0.957876 0.68995235E+01 0.66318128E+02 1.694263 1.602719 -1.211306 2.304405 0.994665 3.748832 10.937194 0.456421 1.396134 -0.682744 0.010944 0.028521 0.015372 0.034198 0.000925 0.004870 0.003007 -0.017860 -0.017252 -0.010868 -0.001607 0.012475 1.736707 1.499931 0.203602 0.179685 2.020331 0.229041 1.689859 0.000027 59 H 0.017535 5.133218 6.398203 0.117556 1.044031 0.75637858E+01 0.72897671E+02 1.670273 1.586671 -1.007344 2.407489 0.998052 3.363224 9.194755 0.509174 1.248147 -0.716543 0.013712 -0.036230 0.009621 0.039915 -0.005626 0.007032 0.002813 -0.026825 -0.027451 -0.017044 -0.002147 0.019191 1.697568 1.506998 -0.222083 0.204002 1.968720 -0.342711 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2.224681 3.247663 18.063290 -0.530615 30.536961 0.46323458E+03 0.10708498E+05 7.652340 6.574968 0.774349 2.301962 0.999234 26.877096 68.849841 0.757113 0.349959 -1.148462 -0.012544 -0.030007 -0.023094 0.039889 -0.010986 0.041896 -0.000439 -0.090250 0.045233 -0.073520 0.031382 0.042138 8.338006 8.370861 -2.288448 0.281341 11.423634 -1.844159 5.219522 0.034913 167 O 4.271521 6.853232 9.222794 -0.592448 41.587624 0.63233608E+03 0.15887003E+05 9.620031 7.832303 -0.021404 2.011130 0.998439 29.436067 80.030742 0.670116 0.363800 -1.131164 0.047969 -0.004191 0.000104 0.048152 0.011881 0.021950 0.006545 0.037243 0.125143 -0.042946 -0.009094 0.052040 10.983933 16.239106 1.337576 2.621956 9.964300 1.171000 6.748393 0.052958 168 O 2.073768 8.402278 11.088699 -0.540055 35.589169 0.53566524E+03 0.12852382E+05 8.556723 7.152410 0.495966 2.214227 0.997777 27.299851 71.455274 0.712809 0.358132 -1.140830 0.002319 -0.034926 0.001132 0.035021 0.026529 0.024484 -0.045002 0.000648 -0.019818 -0.065727 0.021851 0.043875 9.529237 8.679028 3.179773 -3.393334 11.274267 -2.613795 8.634414 0.045014 169 O 1.927393 6.159757 11.029256 -0.569530 42.166704 0.58982042E+03 0.14505252E+05 9.645863 7.538410 0.260286 2.125085 0.997661 28.091126 74.584060 0.689334 0.361303 -1.137640 0.000837 0.022183 0.034827 0.041300 -0.023685 0.066625 0.024113 -0.001536 -0.059147 -0.085284 0.022188 0.063096 11.360561 10.126508 -4.121692 -3.786382 13.624791 4.958024 10.330385 0.035932 170 O 7.196289 7.419890 17.704923 -0.569735 37.220295 0.56802327E+03 0.13844327E+05 8.823875 7.380146 0.329023 2.148535 0.996837 28.037527 74.213502 0.698884 0.359580 -1.138506 0.018016 0.042185 0.009572 0.046859 0.020931 0.013179 -0.046198 -0.011491 0.025115 -0.054632 0.002962 0.051671 9.719527 9.047876 2.443810 -3.791217 10.703832 -3.021401 9.406872 0.040540 171 O -4.311293 9.659801 17.534190 -0.555618 40.976149 0.57405143E+03 0.14039570E+05 9.512181 7.463638 0.219766 2.116344 0.997184 27.931775 74.256975 0.688211 0.363900 -1.134195 0.000818 -0.022534 -0.029004 0.036738 -0.022462 0.062270 0.020032 -0.000774 -0.029862 -0.076329 0.016067 0.060262 11.301323 11.309221 -5.137748 -4.032732 13.420042 4.098411 9.174705 0.034660 172 O 5.143951 8.466469 10.423810 -0.529652 30.521259 0.46294583E+03 0.10699982E+05 7.649073 6.572462 0.775350 2.302220 0.999246 26.873633 68.831413 0.757349 0.349911 -1.148520 -0.012152 -0.029699 0.023268 0.039637 -0.010891 -0.042218 0.000381 -0.090642 0.046629 -0.074021 0.031820 0.042201 8.334163 8.367002 -2.287364 -0.281333 11.417909 1.843074 5.217580 0.034551 173 O 4.486289 8.803186 18.718494 -0.593977 41.669539 0.63382569E+03 0.15933442E+05 9.629820 7.839294 -0.005196 2.015214 0.998527 29.474757 80.152731 0.670118 0.363593 -1.131350 -0.047611 0.004852 0.001442 0.047880 0.011234 -0.022077 -0.007778 0.038355 0.121569 -0.042529 -0.009016 0.051545 10.996054 16.257985 1.338669 -2.624426 9.975942 -1.172439 6.754236 0.051171 174 O 6.684042 7.254140 1.592999 -0.539467 35.569555 0.53529342E+03 0.12840989E+05 8.552910 7.149354 0.496545 2.214560 0.997782 27.292813 71.425569 0.713061 0.358074 -1.140897 -0.002863 0.035122 0.001641 0.035277 0.027253 -0.023953 0.044253 0.000427 -0.019701 -0.065204 0.021716 0.043488 9.524972 8.675568 3.178404 3.391623 11.269263 2.612676 8.630084 0.044854 175 O -4.566783 9.496661 1.533556 -0.568461 42.161426 0.58963564E+03 0.14500260E+05 9.647364 7.539295 0.254932 2.123470 0.997672 28.083018 74.572940 0.688977 0.361501 -1.137431 -0.001767 -0.020931 0.036961 0.042512 -0.024823 -0.065122 -0.021541 -0.008653 -0.055149 -0.083757 0.023664 0.060093 11.362761 10.128873 -4.122585 3.787916 13.626673 -4.959445 10.332738 0.037160 176 O 1.561521 8.236528 8.209223 -0.570631 37.250076 0.56853573E+03 0.13859995E+05 8.828228 7.383268 0.330463 2.148727 0.996844 28.051568 74.260128 0.698763 0.359560 -1.138517 -0.017891 -0.042490 0.009478 0.047068 0.020718 -0.012207 0.045926 -0.012505 0.024387 -0.053648 0.001973 0.051675 9.724694 9.052684 2.445576 3.794312 10.708710 3.023594 9.412687 0.039709 177 O 1.671903 5.996617 8.038490 -0.555591 40.968801 0.57392512E+03 0.14035738E+05 9.511380 7.462843 0.221685 2.116951 0.997152 27.928300 74.246286 0.688242 0.363902 -1.134190 -0.000884 0.021793 -0.029159 0.036414 -0.022860 -0.061514 -0.019873 -0.005504 -0.032101 -0.076604 0.018456 0.058147 11.300600 11.308234 -5.137775 4.032715 13.419260 -4.098481 9.174307 0.033997 178 O 3.613859 7.189949 0.928110 -0.530450 30.535290 0.46320289E+03 0.10707565E+05 7.651935 6.574640 0.774348 2.301977 0.999233 26.876648 68.847697 0.757151 0.349948 -1.148473 0.012656 0.030034 0.023011 0.039896 -0.011027 0.041886 -0.000432 -0.090245 0.045144 -0.073511 0.031359 0.042152 8.337552 8.370421 -2.288351 0.281313 11.422944 -1.844030 5.219292 0.034658 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 17.999408 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= 38050 The rms potential error without charges in kcal/mol is= 3.17846 The rms potential error with partial charges in kcal/mol is= 1.27794 The RRMSE value at monopole order= 0.40206 The rms potential error with partial charges and cloud penetration in kcal/mol is= 1.27646 The RRMSE value at monopole order with cloud penetration is= 0.40160 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.44116 The RRMSE value at dipole order= 0.13880 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.43891 The RRMSE value at dipole order with cloud penetration= 0.13809 ****************************************************** 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.