112 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 12.564000 0.000000 0.000000 }, { -5.117407 11.564428 0.000000 }, { -5.117407 -2.659595 11.254446 }] Mn -1.976407 7.241747 3.420226 1.075540 Mn 4.305593 1.663086 7.834220 1.074837 Mn -2.558703 5.782214 0.000000 1.081173 Mn 3.723296 -1.329797 5.627223 1.081181 H 1.620988 5.756364 3.887286 0.114899 H 2.848159 4.202533 5.074630 0.122138 H 1.362412 1.283938 2.768594 0.104049 H 0.251705 2.847319 1.511472 0.092577 H -7.236149 6.514585 10.852662 0.128603 H -8.301687 8.447104 10.211159 0.132351 H 6.504939 10.329587 1.613888 0.133188 H -4.925769 8.428547 2.239635 0.141747 H 6.990198 6.445598 4.758380 0.114900 H 5.763027 4.932729 5.997494 0.122138 H -5.315226 6.505732 9.368201 0.104050 H -4.204519 8.088704 8.135839 0.092577 H 3.283335 -0.158697 2.418580 0.128603 H 4.348873 0.910053 0.685396 0.132351 H 2.106247 9.709811 0.830578 0.133189 H 0.972955 8.663634 2.536752 0.141747 H 0.708198 3.148469 7.367160 0.114909 H -0.518973 4.702300 6.179816 0.122131 H 0.966774 7.620895 8.485852 0.104050 H 2.077481 6.057514 9.742974 0.092576 H 9.565335 2.390248 0.401784 0.128594 H 10.630873 0.457729 1.043287 0.132334 H -4.175753 -1.424754 9.640558 0.133201 H 7.254955 0.476286 9.014811 0.141754 H -4.661012 2.459235 6.496066 0.114906 H -3.433841 3.972104 5.256952 0.122129 H 7.644412 2.399101 1.886245 0.104051 H 6.533705 0.816129 3.118607 0.092575 H -0.954149 9.063530 8.835866 0.128595 H -2.019687 7.994780 10.569050 0.132336 H 0.222939 -0.804978 10.423868 0.133205 H 1.356231 0.241199 8.717694 0.141756 C -0.095377 5.457800 1.881743 0.608446 C 0.773621 4.465430 2.584584 -0.019365 C 1.571393 4.856820 3.656570 -0.102083 C 2.293449 3.921758 4.383607 -0.104783 C 2.191864 2.567766 4.084238 -0.021837 C 1.420569 2.184013 2.997059 -0.127694 C 0.742903 3.121018 2.252015 -0.119504 C 2.894622 1.560949 4.963211 0.598940 C -2.911167 9.423598 0.015756 -0.030982 C -8.673547 7.917281 10.877422 -0.174383 C -4.759416 10.957913 0.212709 0.076474 C 7.310351 10.118956 1.198598 -0.165094 C -4.575451 8.977231 1.576748 0.000089 C -3.857437 8.328718 5.510177 0.608445 C -4.726435 7.416491 6.314307 -0.019363 C -5.524207 6.463252 5.686872 -0.102082 C 6.317737 5.540657 6.429665 -0.104780 C -6.144678 5.520608 7.816213 -0.021837 C -5.373383 6.490391 8.439709 -0.127692 C -4.695717 7.430957 7.699167 -0.119505 C 5.716564 4.433649 8.593895 0.598942 C 4.075760 -0.507683 2.079822 -0.030982 C 4.720733 0.139800 1.047789 -0.174382 C 0.806602 11.217934 0.541339 0.076473 C 1.300835 10.065527 1.131072 -0.165093 C 0.622637 9.434939 2.155226 0.000088 C 2.424563 3.447033 9.372703 0.608387 C 1.555565 4.439403 8.669862 -0.019296 C 0.757793 4.048013 7.597876 -0.102062 C 0.035737 4.983075 6.870839 -0.104788 C 0.137322 6.337067 7.170208 -0.021896 C 0.908617 6.720820 8.257387 -0.127668 C 1.586283 5.783815 9.002431 -0.119533 C -0.565436 7.343884 6.291235 0.598998 C 10.357760 2.140830 -0.015756 -0.031057 C 11.002733 0.987552 0.377024 -0.174371 C 7.088602 -2.053080 11.041737 0.076354 C -4.981165 -1.214123 10.055848 -0.165090 C 6.904637 -0.072398 9.677698 0.000028 C 6.186623 0.576115 5.744269 0.608386 C 7.055621 1.488342 4.940139 -0.019297 C 7.853393 2.441581 5.567574 -0.102064 C -3.988551 3.364176 4.824781 -0.104788 C 8.473864 3.384225 3.438233 -0.021897 C 7.702569 2.414442 2.814737 -0.127668 C 7.024903 1.473876 3.555279 -0.119534 C -3.387378 4.471184 2.660551 0.598999 C 3.370833 -2.151912 9.174624 -0.031053 C -2.391547 8.765033 10.206657 -0.174371 C 1.522584 -2.313101 10.713107 0.076360 C 1.028351 -1.160694 10.123374 -0.165090 C 1.706549 -0.530106 9.099220 0.000033 N -3.416468 8.663342 0.990616 0.353263 N -0.536346 9.933171 2.595500 0.353265 N 5.745654 0.241491 10.263830 0.353273 N 2.865532 -1.028338 8.658946 0.353272 O -0.205856 6.603098 2.399673 -0.603520 O -0.669729 5.099115 0.815722 -0.574740 O 3.579222 2.023732 5.898005 -0.556387 O 2.716191 0.330990 4.696368 -0.578091 O -2.769945 7.563803 1.371804 -0.506395 O -3.746958 8.088068 4.276464 -0.603520 O -3.283085 9.283674 6.104412 -0.574737 O 5.031964 3.630342 7.928532 -0.556375 O -6.669005 4.410472 9.852255 -0.578088 O -1.182869 9.309328 3.577901 -0.506396 O 2.535042 2.301735 8.854773 -0.603525 O 2.998915 3.805718 10.438724 -0.574870 O -1.250036 6.881101 5.356441 -0.556414 O -0.387005 8.573843 6.558078 -0.578014 O 5.099131 1.341030 9.882642 -0.506298 O 6.076144 0.816765 6.977982 -0.603526 O 5.612271 -0.378841 5.150034 -0.574869 O -2.702778 5.274491 3.325914 -0.556412 O 8.998191 4.494361 1.402191 -0.578019 O 3.512055 -0.404495 7.676545 -0.506289 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 Mn -1.976407 7.241747 3.420226 1.075540 112.950046 0.23338998E+04 0.79501445E+05 20.472749 16.938078 0.067702 1.816541 0.999988 53.774952 158.397432 0.390064 0.460975 -1.089950 -0.000000 -0.034275 0.027118 0.043705 -0.005960 -0.007530 -0.032187 0.011453 -0.041870 -0.041138 0.014417 0.026721 24.408797 18.925260 1.335958 1.688463 26.437592 3.017091 27.863540 4.549875 2 Mn 4.305593 1.663086 7.834220 1.074837 112.932848 0.23335266E+04 0.79489543E+05 20.475117 16.940116 0.066533 1.816146 0.999988 53.777936 158.432981 0.389904 0.461160 -1.089786 0.000001 0.034303 -0.027140 0.043741 -0.006029 -0.007610 -0.032048 0.011399 -0.041635 -0.041004 0.014396 0.026608 24.411535 18.927211 1.335846 1.688353 26.440498 3.017845 27.866896 4.554169 3 Mn -2.558703 5.782214 0.000000 1.081173 120.700943 0.26333366E+04 0.91942420E+05 21.083156 17.700298 0.072651 1.827302 0.999328 53.037801 155.348613 0.393197 0.446155 -1.104953 -0.000014 0.000005 -0.000035 0.000038 0.010128 0.001135 0.030199 -0.003088 -0.046509 -0.036284 0.003613 0.032670 25.412873 18.923926 -3.500669 3.200318 25.167844 -3.188691 32.146850 4.584594 4 Mn 3.723296 -1.329797 5.627223 1.081181 120.702625 0.26333835E+04 0.91944283E+05 21.083148 17.700299 0.072658 1.827304 0.999328 53.038131 155.348760 0.393203 0.446147 -1.104960 0.000015 0.000036 0.000002 0.000039 -0.001226 0.010114 0.021482 0.033910 0.064615 -0.036311 0.003602 0.032709 25.412851 18.923900 3.919610 -2.670822 33.205066 -1.289339 24.109588 4.584567 5 H 1.620988 5.756364 3.887286 0.114899 1.121089 0.82895611E+01 0.81228608E+02 1.714121 1.632679 -0.904170 2.448247 0.998877 3.342694 9.026428 0.518355 1.205872 -0.727325 0.001936 0.037434 0.013952 0.039997 0.005103 0.009592 0.008121 -0.020510 -0.008917 -0.015915 -0.002330 0.018245 1.733136 1.437177 -0.078785 0.076003 2.271126 0.143709 1.491103 -0.000172 6 H 2.848159 4.202533 5.074630 0.122138 1.006997 0.72464395E+01 0.69446425E+02 1.663664 1.577465 -0.952215 2.433671 0.998517 3.393762 9.406799 0.496312 1.287733 -0.707372 0.023620 0.015080 0.029583 0.040749 0.005767 0.011451 0.008616 -0.010229 -0.006092 -0.014711 -0.002919 0.017630 1.698278 1.745154 0.072519 0.464285 1.471960 0.146278 1.877721 -0.000152 7 H 1.362412 1.283938 2.768594 0.104049 1.125034 0.82636154E+01 0.82057960E+02 1.797974 1.687892 -1.167153 2.316572 0.995611 3.702517 10.538348 0.477095 1.292858 -0.704778 -0.004221 -0.033720 -0.006463 0.034592 0.000031 0.005484 0.005260 -0.013205 -0.010572 -0.010396 -0.000243 0.010638 1.840929 1.519542 -0.116940 0.116884 2.416619 0.292002 1.586627 0.000045 8 H 0.251705 2.847319 1.511472 0.092577 1.134674 0.82652059E+01 0.82749212E+02 1.845940 1.713034 -1.515351 2.137896 0.991594 4.079084 11.972280 0.459501 1.331403 -0.693943 -0.017494 -0.007906 -0.025482 0.031904 -0.001127 0.008092 0.002923 -0.009070 0.005984 -0.011132 0.003138 0.007994 1.912810 1.816317 0.102394 0.617270 1.691680 0.306109 2.230435 0.000082 9 H -7.236149 6.514585 10.852662 0.128603 0.942509 0.66633143E+01 0.63722084E+02 1.701483 1.593267 -1.292324 2.277221 0.994364 3.731770 10.988596 0.448320 1.428625 -0.676381 0.035603 -0.008742 -0.024403 0.044040 -0.002924 -0.007107 -0.013031 0.014024 -0.001095 -0.018776 0.005684 0.013092 1.772921 2.098400 -0.265093 -0.411188 1.560609 0.188117 1.659753 0.000068 10 H -8.301687 8.447104 10.211159 0.132351 0.977231 0.72019939E+01 0.68591681E+02 1.608963 1.558967 -0.817336 2.505953 0.999629 3.226619 8.780031 0.508200 1.265472 -0.713805 0.013234 0.019441 -0.028455 0.036916 -0.001939 -0.009551 -0.008780 0.000006 -0.000723 -0.014024 0.002052 0.011972 1.608759 1.562208 0.017909 -0.147180 1.654204 -0.266068 1.609864 -0.000145 11 H 6.504939 10.329587 1.613888 0.133188 0.955691 0.66665700E+01 0.61344125E+02 1.493432 1.426939 -0.798359 2.514980 0.999711 2.997717 7.631940 0.581160 1.145354 -0.742965 -0.031153 0.008460 0.018921 0.037418 -0.004201 -0.011747 -0.007302 0.005304 -0.001306 -0.015796 0.002512 0.013284 1.511580 1.787652 -0.268966 -0.196576 1.414923 0.016008 1.332163 -0.000120 12 H -4.925769 8.428547 2.239635 0.141747 1.035434 0.72305478E+01 0.68664312E+02 1.649832 1.541072 -0.938983 2.455993 0.999206 3.164195 8.489204 0.523649 1.231703 -0.721447 -0.023444 -0.025668 0.035313 0.049553 -0.000671 -0.017151 -0.006742 0.003200 -0.027327 -0.021732 0.003750 0.017982 1.702445 1.429940 0.105611 -0.161857 1.702326 -0.482504 1.975071 -0.000003 13 H 6.990198 6.445598 4.758380 0.114900 1.121082 0.82894987E+01 0.81227864E+02 1.714117 1.632675 -0.904164 2.448251 0.998877 3.342681 9.026393 0.518355 1.205875 -0.727324 -0.001936 -0.004969 -0.039640 0.039997 0.008161 0.007172 0.003969 -0.002940 0.043795 -0.015915 -0.002330 0.018245 1.733131 1.437174 0.092084 -0.059193 1.468027 -0.046074 2.294193 -0.000171 14 H 5.763027 4.932729 5.997494 0.122138 1.006994 0.72464157E+01 0.69446147E+02 1.663662 1.577463 -0.952213 2.433672 0.998517 3.393755 9.406779 0.496312 1.287735 -0.707372 -0.023620 -0.025322 -0.021480 0.040749 0.009818 0.008246 0.005878 0.001357 0.028665 -0.014711 -0.002919 0.017630 1.698276 1.745152 0.435162 0.177351 1.790779 0.221620 1.558898 -0.000152 15 H -5.315226 6.505732 9.368201 0.104050 1.125029 0.82635731E+01 0.82057435E+02 1.797969 1.687889 -1.167148 2.316575 0.995611 3.702505 10.538307 0.477095 1.292858 -0.704778 0.004221 -0.001465 0.034302 0.034592 0.005330 0.001291 0.002043 0.000409 0.030272 -0.010396 -0.000243 0.010639 1.840925 1.519538 0.140644 -0.086924 1.499813 0.075347 2.503423 0.000046 16 H -4.204519 8.088704 8.135839 0.092577 1.134675 0.82652160E+01 0.82749322E+02 1.845940 1.713034 -1.515352 2.137896 0.991594 4.079085 11.972276 0.459502 1.331401 -0.693944 0.017494 0.022981 0.013554 0.031904 0.008134 0.000764 0.002269 -0.006300 0.014294 -0.011132 0.003138 0.007994 1.912810 1.816317 0.577176 0.241609 2.064915 0.394309 1.857198 0.000083 17 H 3.283335 -0.158697 2.418580 0.128603 0.942506 0.66632949E+01 0.63721851E+02 1.701480 1.593265 -1.292322 2.277222 0.994364 3.731765 10.988577 0.448320 1.428625 -0.676381 -0.035603 0.021738 0.014119 0.044040 -0.006244 -0.004481 -0.010205 0.002068 -0.036961 -0.018776 0.005684 0.013092 1.772918 2.098397 -0.339199 -0.352552 1.570300 0.190407 1.650058 0.000068 18 H 4.348873 0.910053 0.685396 0.132351 0.977231 0.72019968E+01 0.68591704E+02 1.608962 1.558967 -0.817333 2.505954 0.999629 3.226618 8.780023 0.508201 1.265471 -0.713805 -0.013234 0.032163 -0.012376 0.036916 -0.008849 -0.004083 -0.007931 -0.003584 -0.011495 -0.014024 0.002052 0.011972 1.608758 1.562207 -0.147354 -0.016420 1.731309 -0.247846 1.532757 -0.000144 19 H 2.106247 9.709811 0.830578 0.133189 0.955685 0.66665126E+01 0.61343444E+02 1.493423 1.426931 -0.798355 2.514982 0.999711 2.997706 7.631894 0.581163 1.145351 -0.742966 0.031153 -0.016468 -0.012584 0.037417 -0.010466 -0.006790 -0.006081 0.000142 -0.016788 -0.015795 0.002512 0.013283 1.511571 1.787642 -0.129449 -0.306963 1.329367 -0.004208 1.417703 -0.000119 20 H 0.972955 8.663634 2.536752 0.141747 1.035431 0.72305255E+01 0.68664036E+02 1.649828 1.541069 -0.938982 2.455994 0.999206 3.164191 8.489184 0.523650 1.231701 -0.721448 0.023444 -0.040270 0.016859 0.049553 -0.016537 -0.004597 -0.008729 0.011608 -0.002104 -0.021732 0.003750 0.017982 1.702441 1.429936 -0.181806 0.065556 2.176622 -0.370417 1.500764 -0.000002 21 H 0.708198 3.148469 7.367160 0.114909 1.121042 0.82890225E+01 0.81221007E+02 1.713975 1.632548 -0.904313 2.448177 0.998876 3.342567 9.025592 0.518419 1.205757 -0.727351 -0.001932 -0.037435 -0.013950 0.039997 0.005111 0.009587 0.008124 -0.020503 -0.008919 -0.015908 -0.002340 0.018247 1.732985 1.437065 -0.078770 0.075991 2.270903 0.143692 1.490986 -0.000185 22 H -0.518973 4.702300 6.179816 0.122131 1.007013 0.72465560E+01 0.69447505E+02 1.663649 1.577450 -0.952129 2.433704 0.998517 3.393764 9.406662 0.496329 1.287689 -0.707381 -0.023620 -0.015081 -0.029581 0.040748 0.005762 0.011455 0.008613 -0.010233 -0.006099 -0.014717 -0.002910 0.017627 1.698263 1.745138 0.072519 0.464280 1.471946 0.146277 1.877705 -0.000151 23 H 0.966774 7.620895 8.485852 0.104050 1.124973 0.82630577E+01 0.82051018E+02 1.797914 1.687840 -1.167063 2.316622 0.995612 3.702390 10.537888 0.477101 1.292864 -0.704778 0.004221 0.033725 0.006464 0.034597 0.000030 0.005484 0.005257 -0.013212 -0.010575 -0.010397 -0.000243 0.010639 1.840866 1.519495 -0.116933 0.116877 2.416525 0.291988 1.586577 0.000042 24 H 2.077481 6.057514 9.742974 0.092576 1.134687 0.82653129E+01 0.82750318E+02 1.845931 1.713027 -1.515341 2.137894 0.991594 4.079081 11.972164 0.459510 1.331375 -0.693949 0.017495 0.007902 0.025478 0.031900 -0.001127 0.008090 0.002925 -0.009070 0.005979 -0.011131 0.003137 0.007994 1.912800 1.816307 0.102390 0.617262 1.691672 0.306104 2.230421 0.000082 25 H 9.565335 2.390248 0.401784 0.128594 0.942528 0.66634962E+01 0.63724211E+02 1.701500 1.593284 -1.292319 2.277218 0.994364 3.731821 10.988753 0.448320 1.428617 -0.676383 -0.035606 0.008742 0.024396 0.044038 -0.002927 -0.007111 -0.013027 0.014022 -0.001103 -0.018775 0.005683 0.013092 1.772938 2.098417 -0.265096 -0.411188 1.560629 0.188119 1.659768 0.000070 26 H 10.630873 0.457729 1.043287 0.132334 0.977303 0.72026641E+01 0.68599619E+02 1.609033 1.559033 -0.817363 2.505925 0.999629 3.226767 8.780516 0.508193 1.265460 -0.713807 -0.013238 -0.019441 0.028450 0.036914 -0.001939 -0.009551 -0.008781 0.000006 -0.000734 -0.014026 0.002054 0.011972 1.608829 1.562275 0.017910 -0.147191 1.654278 -0.266087 1.609934 -0.000146 27 H -4.175753 -1.424754 9.640558 0.133201 0.955702 0.66666378E+01 0.61344556E+02 1.493397 1.426908 -0.798340 2.514977 0.999711 2.997746 7.631860 0.581193 1.145292 -0.742979 0.031149 -0.008459 -0.018925 0.037416 -0.004202 -0.011749 -0.007303 0.005301 -0.001299 -0.015798 0.002512 0.013286 1.511544 1.787606 -0.268954 -0.196569 1.414890 0.016007 1.332136 -0.000124 28 H 7.254955 0.476286 9.014811 0.141754 1.035473 0.72308359E+01 0.68666934E+02 1.649773 1.541024 -0.939185 2.455881 0.999204 3.164256 8.489038 0.523703 1.231577 -0.721474 0.023434 0.025665 -0.035315 0.049548 -0.000674 -0.017154 -0.006742 0.003206 -0.027348 -0.021738 0.003753 0.017985 1.702382 1.429896 0.105600 -0.161842 1.702262 -0.482467 1.974986 -0.000007 29 H -4.661012 2.459235 6.496066 0.114906 1.121044 0.82890426E+01 0.81221267E+02 1.713979 1.632551 -0.904312 2.448177 0.998876 3.342571 9.025611 0.518418 1.205759 -0.727351 0.001932 0.004967 0.039640 0.039997 0.008155 0.007178 0.003972 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0.61343450E+02 1.493385 1.426897 -0.798337 2.514980 0.999711 2.997726 7.631792 0.581196 1.145291 -0.742980 -0.031149 0.016473 0.012584 0.037416 -0.010468 -0.006791 -0.006082 0.000137 -0.016789 -0.015797 0.002512 0.013285 1.511531 1.787590 -0.129444 -0.306948 1.329337 -0.004208 1.417667 -0.000123 36 H 1.356231 0.241199 8.717694 0.141756 1.035469 0.72308010E+01 0.68666493E+02 1.649766 1.541018 -0.939179 2.455884 0.999204 3.164247 8.488996 0.523706 1.231573 -0.721475 -0.023434 0.040271 -0.016856 0.049548 -0.016539 -0.004601 -0.008730 0.011621 -0.002103 -0.021738 0.003753 0.017985 1.702374 1.429891 -0.181790 0.065549 2.176519 -0.370389 1.500713 -0.000006 37 C -0.095377 5.457800 1.881743 0.608446 24.827558 0.25414058E+03 0.52922533E+04 7.877587 5.674972 -0.092475 2.021840 0.999330 22.554444 63.652605 0.618949 0.475209 -1.016434 -0.035574 0.051663 -0.036048 0.072346 0.056822 -0.060925 -0.025582 0.046397 0.003681 -0.066645 -0.035983 0.102628 9.604139 8.400610 -3.276644 3.538642 11.214807 -0.084783 9.196999 0.025103 38 C 0.773621 4.465430 2.584584 -0.019365 37.085645 0.43381189E+03 0.10126742E+05 9.659256 6.919985 -0.002058 2.007314 0.999322 27.156762 76.145510 0.633866 0.413943 -1.072804 0.018471 -0.035752 0.030641 0.050579 0.006225 -0.015390 0.002525 -0.001891 0.042612 -0.019317 -0.002764 0.022082 11.934863 11.102220 -4.839827 5.453179 14.418370 -1.774723 10.283999 0.001128 39 C 1.571393 4.856820 3.656570 -0.102083 32.591045 0.42246857E+03 0.98855829E+04 8.926642 6.914092 -0.000057 1.973945 0.999648 29.238904 84.535638 0.616866 0.424333 -1.056604 -0.012285 -0.026451 0.011161 0.031228 0.012881 -0.009426 0.018400 -0.021342 -0.039271 -0.029767 0.001801 0.027966 10.187288 9.475709 -2.992923 4.839000 11.103012 -1.446689 9.983142 0.003179 40 C 2.293449 3.921758 4.383607 -0.104783 32.517675 0.42938205E+03 0.10084078E+05 8.912120 6.969394 0.005994 1.976558 0.999621 29.212954 84.501662 0.614804 0.424207 -1.057116 -0.022898 -0.003201 -0.012084 0.026088 0.016930 0.003913 0.016135 0.031514 0.011431 -0.030451 0.004001 0.026450 10.093994 8.809522 -3.085301 4.047956 12.359410 -1.343686 9.113050 0.000986 41 C 2.191864 2.567766 4.084238 -0.021837 37.078445 0.43707874E+03 0.10197424E+05 9.581532 6.898023 0.090556 2.032347 0.999317 27.080251 75.311917 0.643064 0.408245 -1.079139 -0.032802 0.032579 -0.020941 0.050753 0.003352 -0.004605 0.004417 0.009931 -0.014258 -0.010078 0.000872 0.009206 11.684953 9.686074 -3.688185 5.731443 13.450643 -2.266903 11.918143 0.005225 42 C 1.420569 2.184013 2.997059 -0.127694 34.921719 0.43752373E+03 0.10345527E+05 9.346724 7.024977 0.040606 1.977576 0.999729 29.972382 87.597772 0.612401 0.422980 -1.055645 -0.013244 0.026523 0.016407 0.033883 0.006335 -0.017864 0.011151 -0.029145 -0.040895 -0.031792 0.007105 0.024687 10.845757 9.702290 -3.187900 5.287570 11.823807 -1.005448 11.011174 0.001178 43 C 0.742903 3.121018 2.252015 -0.119504 35.628458 0.45222632E+03 0.10812668E+05 9.580847 7.222007 -0.173551 1.909842 0.999406 30.418186 90.231956 0.592295 0.432505 -1.046797 0.007732 0.008927 0.034325 0.036299 0.007916 -0.002280 0.005642 0.036148 0.035971 -0.026656 0.012189 0.014466 11.094115 9.368045 -3.583035 4.544692 13.865348 -0.724837 10.048953 0.003279 44 C 2.894622 1.560949 4.963211 0.598940 24.341287 0.25204882E+03 0.52299851E+04 7.741130 5.633556 0.064413 2.077602 0.999543 22.363620 62.692576 0.625142 0.472185 -1.019590 0.027419 -0.046928 0.044626 0.070324 0.015437 -0.074001 0.012822 0.099845 -0.014584 -0.071335 -0.031951 0.103286 9.288149 7.055782 -1.716440 3.684526 11.375025 -0.711976 9.433640 0.014499 45 C -2.911167 9.423598 0.015756 -0.030982 30.383274 0.40623492E+03 0.94528509E+04 8.762501 6.951967 -0.115536 1.971513 0.997956 27.963075 81.740363 0.589999 0.446138 -1.039058 -0.025596 -0.017309 -0.007798 0.031867 -0.005081 0.000681 -0.001589 0.003491 0.033560 -0.011003 -0.000408 0.011410 10.065606 9.840275 -3.363317 -0.979043 12.099913 -2.316392 8.256629 0.020040 46 C -8.673547 7.917281 10.877422 -0.174383 33.497404 0.44958665E+03 0.10673169E+05 9.082253 7.110904 0.184669 2.032100 0.999603 29.750944 86.325461 0.611728 0.421762 -1.059387 -0.009279 -0.012106 -0.011814 0.019293 0.009805 -0.004615 -0.001075 -0.022490 0.049086 -0.023493 0.006100 0.017393 10.624078 12.196069 -5.496169 -0.491691 12.771261 -1.447959 6.904903 0.003548 47 C -4.759416 10.957913 0.212709 0.076474 36.684409 0.41328807E+03 0.95433497E+04 9.677578 6.815842 0.094268 2.046255 0.999581 26.240568 73.476631 0.629275 0.421519 -1.066619 0.001148 -0.010012 -0.001523 0.010192 -0.001863 -0.016475 -0.000387 0.001878 0.018276 -0.015244 -0.003757 0.019001 12.429926 12.611013 -7.508360 0.418031 16.947147 -3.044162 7.731617 0.027674 48 C 7.310351 10.118956 1.198598 -0.165094 31.947568 0.42187036E+03 0.98120867E+04 8.667798 6.821148 0.317525 2.077290 0.999764 28.876513 81.702829 0.636732 0.413587 -1.069471 0.003232 -0.002353 0.006965 0.008031 -0.004040 -0.012197 0.008786 0.015899 0.033531 -0.016345 -0.005928 0.022272 9.847410 9.158101 -4.092599 0.167128 12.705416 -3.278320 7.678713 0.003377 49 C -4.575451 8.977231 1.576748 0.000089 28.578941 0.35625393E+03 0.79723251E+04 8.243607 6.399931 0.114254 2.058170 0.999078 26.341702 73.990658 0.634832 0.431144 -1.054526 0.009137 0.002560 -0.001876 0.009672 0.006616 -0.006154 0.006284 -0.004872 0.006722 -0.013088 0.005009 0.008079 9.462594 9.306139 -3.799401 -0.468122 10.984733 -2.761071 8.096911 0.019915 50 C -3.857437 8.328718 5.510177 0.608445 24.827553 0.25414060E+03 0.52922533E+04 7.877586 5.674973 -0.092470 2.021842 0.999330 22.554428 63.652539 0.618949 0.475209 -1.016434 0.035575 0.046965 -0.041986 0.072347 -0.072361 0.041289 -0.017272 0.011232 -0.101823 -0.066646 -0.035984 0.102630 9.604136 8.400606 4.197350 -2.374996 9.341668 -0.527433 11.070133 0.025101 51 C -4.726435 7.416491 6.314307 -0.019363 37.085538 0.43381069E+03 0.10126705E+05 9.659230 6.919971 -0.002052 2.007317 0.999322 27.156719 76.145303 0.633868 0.413942 -1.072804 -0.018471 -0.038042 0.027747 0.050580 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0.999317 27.080244 75.311865 0.643065 0.408245 -1.079139 0.032801 0.027872 -0.026889 0.050752 -0.005252 0.002203 0.003465 0.013956 -0.002179 -0.010077 0.000872 0.009205 11.684950 9.686070 6.426021 -2.271211 13.013933 -2.370115 12.354845 0.005220 55 C -5.373383 6.490391 8.439709 -0.127692 34.921638 0.43752243E+03 0.10345487E+05 9.346710 7.024968 0.040607 1.977577 0.999729 29.972310 87.597495 0.612401 0.422980 -1.055645 0.013244 -0.009867 -0.029585 0.033883 -0.018843 0.002057 0.002133 0.009015 0.073581 -0.031792 0.007106 0.024686 10.845740 9.702278 5.878986 -1.886413 11.504213 -1.080975 11.330730 0.001178 56 C -4.695717 7.430957 7.699167 -0.119505 35.628409 0.45222546E+03 0.10812642E+05 9.580834 7.221998 -0.173544 1.909844 0.999406 30.418171 90.231859 0.592295 0.432505 -1.046797 -0.007732 -0.031352 -0.016581 0.036299 -0.004040 0.007179 0.013116 0.004521 -0.058908 -0.026656 0.012189 0.014467 11.094100 9.368034 5.246895 -2.441796 10.575255 -1.502330 13.339011 0.003281 57 C 5.716564 4.433649 8.593895 0.598942 24.341292 0.25204887E+03 0.52299848E+04 7.741124 5.633552 0.064417 2.077604 0.999543 22.363593 62.692432 0.625143 0.472184 -1.019591 -0.027420 -0.054224 0.035403 0.070324 -0.075565 -0.001995 0.021007 0.065207 -0.118494 -0.071333 -0.031951 0.103284 9.288142 7.055778 3.980510 -0.823066 9.855020 -1.071178 10.953630 0.014498 58 C 4.075760 -0.507683 2.079822 -0.030982 30.383208 0.40623409E+03 0.94528268E+04 8.762493 6.951963 -0.115537 1.971514 0.997956 27.963035 81.740233 0.589999 0.446139 -1.039057 0.025596 0.003609 0.018638 0.031868 0.001832 -0.004788 0.002727 -0.014767 -0.021211 -0.011003 -0.000409 0.011411 10.065592 9.840266 -0.179305 -3.498317 9.496787 -2.931540 10.859725 0.020039 59 C 4.720733 0.139800 1.047789 -0.174382 33.497323 0.44958557E+03 0.10673136E+05 9.082238 7.110895 0.184669 2.032101 0.999603 29.750908 86.325322 0.611729 0.421762 -1.059387 0.009279 0.008713 0.014499 0.019294 -0.006747 0.008481 0.002016 -0.035565 0.009858 -0.023493 0.006100 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0.688527 0.358852 -1.139343 -0.023696 0.025959 0.031930 0.047485 0.025378 -0.051510 0.029528 -0.035498 -0.047590 -0.078906 0.037634 0.041272 10.880649 7.830678 -2.796719 -0.384568 17.175106 2.695552 7.636164 0.039275 104 O 2.998915 3.805718 10.438724 -0.574870 38.166234 0.56427034E+03 0.13770012E+05 9.093375 7.421027 0.125769 2.089384 0.994551 28.204038 75.412707 0.685783 0.365992 -1.130199 -0.025989 -0.022125 -0.015993 0.037692 0.049764 -0.000935 -0.005888 0.058264 0.117081 -0.077363 0.034907 0.042455 10.450472 9.842311 -0.411287 5.555394 7.556914 1.044783 13.952192 0.044459 105 O -1.250036 6.881101 5.356441 -0.556414 41.253280 0.59047166E+03 0.14549506E+05 9.559667 7.586659 0.063233 2.079980 0.994224 27.745014 74.139254 0.680023 0.365539 -1.132441 0.011191 0.004702 0.031873 0.034107 0.023596 -0.012517 0.032055 0.094343 0.044108 -0.073315 0.026814 0.046501 11.165447 9.899326 0.512879 5.958756 7.889191 1.436251 15.707823 0.047486 106 O -0.387005 8.573843 6.558078 -0.578014 37.691496 0.56510870E+03 0.13765461E+05 8.945668 7.375740 0.194687 2.109090 0.996211 28.071245 74.455919 0.696525 0.361003 -1.136567 0.009427 -0.025627 -0.011912 0.029791 0.011730 -0.053660 0.021548 -0.041450 -0.080426 -0.076829 0.033628 0.043201 10.208067 6.116727 -1.295055 0.500165 16.966438 0.547600 7.541036 0.038575 107 O 5.099131 1.341030 9.882642 -0.506298 46.524749 0.67144404E+03 0.17047603E+05 10.427592 8.128877 -0.051092 2.041298 0.991980 27.965308 75.315997 0.653687 0.369048 -1.132209 0.049914 -0.064318 0.034083 0.088260 -0.097332 0.044984 -0.044622 -0.119512 -0.169224 -0.097779 -0.061902 0.159681 12.756343 9.281288 -5.074438 2.894601 16.984205 -2.744998 12.003535 0.049898 108 O 6.076144 0.816765 6.977982 -0.603526 40.925676 0.60844289E+03 0.15083074E+05 9.415213 7.630478 0.160389 2.089546 0.996241 28.522081 76.082159 0.688527 0.358852 -1.139343 0.023698 -0.025103 -0.032604 0.047484 -0.055967 0.012853 0.017107 0.017068 0.110102 -0.078908 0.037636 0.041272 10.880650 7.830679 0.268932 -2.810195 6.934069 0.275431 17.877201 0.039284 109 O 5.612271 -0.378841 5.150034 -0.574869 38.166089 0.56426807E+03 0.13769937E+05 9.093335 7.420999 0.125771 2.089386 0.994551 28.204026 75.412531 0.685787 0.365991 -1.130201 0.025994 0.010479 0.025204 0.037692 -0.012358 0.048220 0.014359 -0.027413 -0.139933 -0.077369 0.034909 0.042460 10.450423 9.842265 5.501038 0.877368 13.146193 2.365619 8.362809 0.044474 110 O -2.702778 5.274491 3.325914 -0.556412 41.253278 0.59047157E+03 0.14549501E+05 9.559660 7.586653 0.063235 2.079980 0.994224 27.745011 74.139203 0.680024 0.365538 -1.132441 -0.011191 -0.029941 -0.011909 0.034110 -0.017606 0.020085 0.044158 0.043127 -0.109536 -0.073314 0.026815 0.046500 11.165441 9.899321 5.681080 1.869527 14.651373 3.034254 8.945630 0.047479 111 O 8.998191 4.494361 1.402191 -0.578019 37.691752 0.56511336E+03 0.13765609E+05 8.945730 7.375788 0.194683 2.109087 0.996211 28.071280 74.456216 0.696520 0.361004 -1.136565 -0.009421 0.005703 0.027676 0.029787 -0.054915 -0.000929 0.005626 0.025907 0.121646 -0.076822 0.033624 0.043198 10.208145 6.116769 0.784606 -1.145336 7.794494 -1.619909 16.713173 0.038567 112 O 3.512055 -0.404495 7.676545 -0.506289 46.524488 0.67144009E+03 0.17047472E+05 10.427540 8.128843 -0.051107 2.041295 0.991980 27.965237 75.315654 0.653690 0.369047 -1.132210 -0.049915 -0.047967 0.054753 0.088262 0.066157 -0.084378 -0.072216 -0.002747 0.181057 -0.097773 -0.061908 0.159681 12.756271 9.281237 3.984005 -4.272687 13.495634 -3.569359 15.491943 0.049883 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 19.741900 The total net atomic charge of the unit cell is 0.000006 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= 57498 The rms potential error without charges in kcal/mol is= 4.73069 The rms potential error with partial charges in kcal/mol is= 0.65313 The RRMSE value at monopole order= 0.13806 The rms potential error with partial charges and cloud penetration in kcal/mol is= 0.66162 The RRMSE value at monopole order with cloud penetration is= 0.13986 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.26726 The RRMSE value at dipole order= 0.05650 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.26315 The RRMSE value at dipole order with cloud penetration= 0.05563 ****************************************************** 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.