72 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 7.955000 0.000000 0.000000 }, { -1.101614 9.586915 0.000000 }, { 0.000000 0.000000 15.845000 }] Dy 7.206818 1.276018 5.182900 1.907161 Dy 4.174875 3.517439 13.105400 1.907161 Dy -0.353432 8.310897 10.662101 1.907161 Dy 2.678511 6.069476 2.739600 1.907160 H 6.950651 6.566653 6.146434 0.166910 H 4.528841 3.327331 3.984542 0.070323 H 3.329428 7.813719 14.068934 0.166910 H 6.852852 1.466127 11.907042 0.070323 H -0.097265 3.020262 9.698566 0.166910 H 2.324545 6.259584 11.860458 0.070324 H 3.523958 1.773196 1.776066 0.166910 H 0.000534 8.120788 3.937958 0.070324 C 6.766182 4.537487 5.832545 0.215072 C 5.059222 7.623515 4.490473 0.621764 C 6.464592 5.888283 5.686771 -0.163586 C 5.426925 6.202734 4.839063 0.162160 C -0.001521 4.056224 6.635886 0.547806 C 5.050480 3.995826 4.420755 0.297670 C 7.230066 0.092034 8.161759 0.544345 C 4.615511 0.255971 13.755045 0.215072 C 5.220857 6.756858 12.412973 0.621764 C 3.815487 8.492089 13.609270 -0.163586 C 4.853154 8.177638 12.761563 0.162160 C 3.428214 0.737234 14.558386 0.547805 C 6.331213 0.797631 12.343255 0.297670 C 4.151627 4.701423 0.239259 0.544346 C 0.087204 5.049428 10.012455 0.215072 C 1.794164 1.963400 11.354527 0.621764 C 0.388794 3.698632 10.158229 -0.163586 C 1.426461 3.384181 11.005937 0.162160 C 6.854907 5.530691 9.209114 0.547805 C 1.802906 5.591089 11.424245 0.297670 C -0.376680 9.494881 7.683241 0.544344 C 2.237875 9.330944 2.089955 0.215072 C 1.632529 2.830057 3.432027 0.621764 C 3.037899 1.094826 2.235730 -0.163586 C 2.000232 1.409277 3.083437 0.162160 C 3.425172 8.849681 1.286614 0.547805 C 0.522173 8.789284 3.501745 0.297670 C 2.701759 4.885492 15.605740 0.544344 N 6.060674 3.595093 5.193991 -0.394116 N 4.697993 5.256505 4.213186 -0.363730 N 5.321019 1.198364 13.116491 -0.394116 N 5.582086 9.123867 12.135686 -0.363730 N 0.792712 5.991822 10.651009 -0.394116 N 2.155393 4.330410 11.631814 -0.363730 N 1.532367 8.388551 2.728509 -0.394116 N 1.271300 0.463048 3.709315 -0.363730 O 0.080277 2.797462 6.803843 -0.633882 O 5.802351 8.536189 4.919872 -0.634454 O 6.401771 0.543578 7.337820 -0.593790 O 4.042717 7.788410 3.775864 -0.637005 O 5.875487 9.367375 9.354888 -0.584059 O 0.816693 4.896996 7.027258 -0.528589 O 3.346416 1.995996 14.726343 -0.633882 O 4.477728 5.844183 12.842373 -0.634454 O 4.979922 4.249879 15.260319 -0.593790 O 6.237362 6.591963 11.698363 -0.637005 O 4.404592 5.012998 1.432388 -0.584059 O 1.508386 9.483376 14.949758 -0.528589 O 6.773109 6.789453 9.041157 -0.633882 O 1.051035 1.050726 10.925128 -0.634454 O 0.451615 9.043337 8.507181 -0.593790 O 2.810669 1.798505 12.069137 -0.637005 O 0.977899 0.219540 6.490112 -0.584059 O 6.036693 4.689919 8.817742 -0.528590 O 3.506970 7.590919 1.118657 -0.633883 O 2.375658 3.742732 3.002628 -0.634454 O 1.873464 5.337036 0.584681 -0.593790 O 0.616024 2.994952 4.146636 -0.637005 O 2.448794 4.573917 14.412612 -0.584059 O 5.345000 0.103539 0.895243 -0.528590 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 7.206818 1.276018 5.182900 1.907161 122.853483 0.28355029E+04 0.95002145E+05 16.453241 14.534376 2.542269 2.496347 0.999646 76.586625 180.800087 0.654348 0.279379 -1.318572 -0.043452 -0.028561 0.012862 0.053566 0.087298 0.128884 -0.014490 0.361512 0.026258 -0.214926 -0.042627 0.257554 18.174367 13.592697 0.980634 -1.525964 24.491216 -0.216026 16.439186 -0.000017 2 Dy 4.174875 3.517439 13.105400 1.907161 122.853495 0.28355031E+04 0.95002153E+05 16.453242 14.534377 2.542269 2.496347 0.999646 76.586630 180.800103 0.654348 0.279379 -1.318572 0.043453 0.028561 0.012862 0.053566 0.087298 -0.128884 0.014490 0.361511 0.026259 -0.214926 -0.042627 0.257553 18.174368 13.592696 0.980636 1.525964 24.491223 0.216031 16.439186 -0.000019 3 Dy -0.353432 8.310897 10.662101 1.907161 122.853436 0.28355017E+04 0.95002093E+05 16.453236 14.534373 2.542269 2.496347 0.999646 76.586622 180.800066 0.654348 0.279379 -1.318573 0.043452 0.028561 -0.012862 0.053566 0.087298 0.128884 -0.014490 0.361511 0.026258 -0.214926 -0.042627 0.257554 18.174360 13.592696 0.980637 -1.525966 24.491207 -0.216028 16.439177 -0.000018 4 Dy 2.678511 6.069476 2.739600 1.907160 122.853583 0.28355057E+04 0.95002260E+05 16.453252 14.534385 2.542269 2.496347 0.999646 76.586638 180.800150 0.654348 0.279379 -1.318572 -0.043453 -0.028561 -0.012862 0.053566 0.087298 -0.128884 0.014490 0.361512 0.026259 -0.214927 -0.042627 0.257554 18.174379 13.592703 0.980635 1.525965 24.491234 0.216026 16.439199 -0.000018 5 H 6.950651 6.566653 6.146434 0.166910 0.946577 0.69259348E+01 0.66782220E+02 1.704748 1.627248 -1.371199 2.265541 0.993725 3.552469 10.455448 0.443060 1.433708 -0.676738 0.015031 0.029779 0.026420 0.042553 0.010138 0.005273 0.008782 -0.011343 -0.008687 -0.010173 -0.007896 0.018070 1.730060 1.562688 0.237556 0.241817 1.922978 0.245283 1.704514 0.000001 6 H 4.528841 3.327331 3.984542 0.070323 1.284214 0.89106275E+01 0.90077161E+02 1.961424 1.746144 -1.212179 2.291784 0.994676 3.834055 10.975167 0.472190 1.283167 -0.706803 -0.032765 -0.034980 -0.027591 0.055302 0.008771 0.001427 0.003721 -0.012602 -0.001104 -0.010635 -0.001596 0.012231 2.080424 2.176819 0.614936 0.529078 2.227817 0.472241 1.836636 -0.000002 7 H 3.329428 7.813719 14.068934 0.166910 0.946577 0.69259373E+01 0.66782250E+02 1.704749 1.627249 -1.371199 2.265541 0.993725 3.552469 10.455448 0.443060 1.433708 -0.676738 -0.015030 -0.029779 0.026420 0.042553 0.010138 -0.005273 -0.008782 -0.011343 -0.008687 -0.010173 -0.007896 0.018070 1.730060 1.562688 0.237556 -0.241817 1.922977 -0.245283 1.704515 0.000001 8 H 6.852852 1.466127 11.907042 0.070323 1.284215 0.89106343E+01 0.90077245E+02 1.961425 1.746145 -1.212180 2.291783 0.994676 3.834055 10.975167 0.472190 1.283167 -0.706803 0.032765 0.034980 -0.027591 0.055302 0.008771 -0.001427 -0.003721 -0.012602 -0.001104 -0.010635 -0.001596 0.012231 2.080424 2.176819 0.614936 -0.529078 2.227818 -0.472241 1.836636 -0.000002 9 H -0.097265 3.020262 9.698566 0.166910 0.946577 0.69259362E+01 0.66782234E+02 1.704748 1.627248 -1.371199 2.265541 0.993725 3.552469 10.455446 0.443061 1.433707 -0.676738 -0.015030 -0.029779 -0.026420 0.042553 0.010138 0.005273 0.008782 -0.011343 -0.008687 -0.010173 -0.007896 0.018070 1.730060 1.562688 0.237556 0.241817 1.922977 0.245283 1.704514 0.000001 10 H 2.324545 6.259584 11.860458 0.070324 1.284214 0.89106296E+01 0.90077183E+02 1.961424 1.746144 -1.212179 2.291784 0.994676 3.834055 10.975165 0.472190 1.283166 -0.706803 0.032765 0.034980 0.027591 0.055302 0.008771 0.001427 0.003721 -0.012602 -0.001104 -0.010635 -0.001596 0.012231 2.080423 2.176818 0.614936 0.529078 2.227816 0.472241 1.836635 -0.000002 11 H 3.523958 1.773196 1.776066 0.166910 0.946577 0.69259337E+01 0.66782207E+02 1.704748 1.627248 -1.371198 2.265541 0.993725 3.552468 10.455444 0.443061 1.433708 -0.676738 0.015031 0.029779 -0.026420 0.042553 0.010138 -0.005273 -0.008782 -0.011343 -0.008687 -0.010173 -0.007896 0.018070 1.730060 1.562688 0.237556 -0.241817 1.922977 -0.245283 1.704515 0.000001 12 H 0.000534 8.120788 3.937958 0.070324 1.284214 0.89106271E+01 0.90077150E+02 1.961423 1.746144 -1.212179 2.291784 0.994676 3.834053 10.975159 0.472190 1.283167 -0.706803 -0.032765 -0.034980 0.027591 0.055302 0.008771 -0.001427 -0.003721 -0.012602 -0.001104 -0.010635 -0.001596 0.012231 2.080423 2.176817 0.614936 -0.529077 2.227816 -0.472241 1.836635 -0.000002 13 C 6.766182 4.537487 5.832545 0.215072 32.010632 0.39336077E+03 0.90678273E+04 9.206710 6.920357 -0.502187 1.868307 0.998414 25.989793 75.289371 0.581965 0.456559 -1.034450 -0.080170 -0.008625 -0.031363 0.086517 0.020425 -0.078953 0.005115 0.043645 0.134372 -0.073190 -0.031524 0.104714 10.769290 10.977276 -2.963494 4.763454 12.215811 -1.085407 9.114781 -0.000008 14 C 5.059222 7.623515 4.490473 0.621764 23.721489 0.23117140E+03 0.46926979E+04 7.557559 5.384888 0.023663 2.079907 0.999084 21.550580 59.691598 0.641456 0.470382 -1.020894 -0.014743 0.085180 -0.014584 0.087668 -0.016930 -0.089648 0.012735 0.082958 0.306246 -0.096054 -0.057338 0.153392 8.927946 9.099032 0.631485 3.495514 11.173437 -0.027546 6.511368 -0.000007 15 C 6.464592 5.888283 5.686771 -0.163586 33.666304 0.45202363E+03 0.10756492E+05 9.161727 7.177313 -0.061682 1.972458 0.998644 29.255646 85.272389 0.602286 0.427360 -1.054825 -0.024434 -0.001590 0.036604 0.044038 0.011871 -0.058371 0.014659 0.027088 0.114912 -0.058713 -0.020256 0.078969 10.332075 9.237556 -2.343361 4.043744 12.942951 -1.340078 8.815717 -0.000004 16 C 5.426925 6.202734 4.839063 0.162160 30.990763 0.35784709E+03 0.79716856E+04 8.652682 6.352812 0.163013 2.085355 0.998951 24.831621 68.316516 0.650111 0.422927 -1.065623 -0.015743 -0.075689 0.003416 0.077385 0.015266 -0.067050 0.020826 0.022799 0.164663 -0.073224 -0.022806 0.096031 10.234543 8.834552 -1.481651 3.872024 14.141118 -1.392049 7.727957 -0.000008 17 C -0.001521 4.056224 6.635886 0.547806 23.569528 0.27644534E+03 0.58984705E+04 7.660596 5.976821 -0.396717 1.917868 0.998408 23.678460 68.373756 0.592398 0.484577 -1.008161 0.057045 -0.052275 0.056850 0.096014 -0.031636 -0.069710 0.008223 0.049076 0.209530 -0.080434 -0.032834 0.113267 8.571231 8.044956 -0.614163 2.771287 10.249789 -0.139968 7.418949 -0.000003 18 C 5.050480 3.995826 4.420755 0.297670 24.382624 0.27433046E+03 0.57968454E+04 7.542111 5.688762 0.080658 2.069242 0.999222 23.942740 67.076029 0.655233 0.442377 -1.039444 0.026893 0.046743 0.022038 0.058257 0.047001 -0.084143 0.008201 0.067147 0.207834 -0.107573 -0.019727 0.127300 8.565534 9.334546 0.117108 3.913916 9.525722 0.226377 6.836332 -0.000011 19 C 7.230066 0.092034 8.161759 0.544345 22.864420 0.26647578E+03 0.56074021E+04 7.408585 5.830131 -0.061204 2.044028 0.999025 22.697906 64.098905 0.608516 0.478333 -1.016193 -0.143981 0.014517 0.044917 0.151522 0.050182 0.011009 0.065585 -0.193124 -0.210407 -0.090346 -0.072439 0.162784 8.233473 7.338977 -0.830453 -0.266025 5.620985 -2.288172 11.740458 0.000000 20 C 4.615511 0.255971 13.755045 0.215072 32.010634 0.39336082E+03 0.90678287E+04 9.206710 6.920357 -0.502187 1.868307 0.998414 25.989792 75.289365 0.581965 0.456559 -1.034450 0.080170 0.008625 -0.031363 0.086517 0.020425 0.078953 -0.005115 0.043645 0.134372 -0.073190 -0.031524 0.104714 10.769290 10.977280 -2.963494 -4.763456 12.215807 1.085409 9.114784 -0.000007 21 C 5.220857 6.756858 12.412973 0.621764 23.721510 0.23117164E+03 0.46927038E+04 7.557563 5.384890 0.023664 2.079908 0.999084 21.550580 59.691593 0.641456 0.470382 -1.020894 0.014743 -0.085180 -0.014584 0.087668 -0.016930 0.089647 -0.012735 0.082958 0.306246 -0.096054 -0.057338 0.153392 8.927951 9.099031 0.631481 -3.495517 11.173449 0.027547 6.511375 -0.000007 22 C 3.815487 8.492089 13.609270 -0.163586 33.666322 0.45202391E+03 0.10756500E+05 9.161731 7.177315 -0.061682 1.972458 0.998644 29.255644 85.272381 0.602286 0.427360 -1.054825 0.024434 0.001590 0.036604 0.044038 0.011871 0.058371 -0.014659 0.027088 0.114913 -0.058713 -0.020256 0.078969 10.332080 9.237564 -2.343363 -4.043748 12.942955 1.340080 8.815720 -0.000004 23 C 4.853154 8.177638 12.761563 0.162160 30.990749 0.35784672E+03 0.79716755E+04 8.652678 6.352808 0.163014 2.085355 0.998951 24.831619 68.316503 0.650112 0.422927 -1.065623 0.015743 0.075689 0.003416 0.077385 0.015266 0.067050 -0.020826 0.022799 0.164663 -0.073224 -0.022807 0.096031 10.234539 8.834551 -1.481652 -3.872022 14.141113 1.392049 7.727952 -0.000008 24 C 3.428214 0.737234 14.558386 0.547805 23.569548 0.27644561E+03 0.58984774E+04 7.660599 5.976823 -0.396716 1.917869 0.998408 23.678460 68.373748 0.592398 0.484577 -1.008161 -0.057045 0.052275 0.056850 0.096014 -0.031636 0.069709 -0.008223 0.049076 0.209530 -0.080434 -0.032834 0.113267 8.571236 8.044956 -0.614163 -2.771286 10.249798 0.139968 7.418953 -0.000003 25 C 6.331213 0.797631 12.343255 0.297670 24.382640 0.27433063E+03 0.57968498E+04 7.542114 5.688764 0.080658 2.069242 0.999222 23.942740 67.076026 0.655233 0.442377 -1.039444 -0.026893 -0.046743 0.022038 0.058257 0.047001 0.084143 -0.008201 0.067146 0.207834 -0.107573 -0.019727 0.127300 8.565537 9.334548 0.117107 -3.913916 9.525730 -0.226377 6.836334 -0.000012 26 C 4.151627 4.701423 0.239259 0.544346 22.864433 0.26647601E+03 0.56074078E+04 7.408587 5.830133 -0.061204 2.044028 0.999025 22.697903 64.098888 0.608516 0.478333 -1.016193 0.143981 -0.014517 0.044917 0.151522 0.050182 -0.011009 -0.065585 -0.193124 -0.210407 -0.090346 -0.072439 0.162785 8.233476 7.338974 -0.830452 0.266026 5.620989 2.288176 11.740466 0.000001 27 C 0.087204 5.049428 10.012455 0.215072 32.010627 0.39336069E+03 0.90678249E+04 9.206709 6.920356 -0.502187 1.868307 0.998414 25.989789 75.289352 0.581965 0.456559 -1.034450 0.080170 0.008625 0.031363 0.086517 0.020425 -0.078953 0.005115 0.043645 0.134372 -0.073190 -0.031524 0.104714 10.769288 10.977274 -2.963494 4.763452 12.215809 -1.085406 9.114779 -0.000007 28 C 1.794164 1.963400 11.354527 0.621764 23.721501 0.23117155E+03 0.46927016E+04 7.557562 5.384889 0.023663 2.079907 0.999084 21.550583 59.691608 0.641456 0.470382 -1.020894 0.014743 -0.085180 0.014584 0.087668 -0.016930 -0.089647 0.012736 0.082958 0.306247 -0.096054 -0.057338 0.153392 8.927949 9.099033 0.631486 3.495516 11.173441 -0.027546 6.511373 -0.000007 29 C 0.388794 3.698632 10.158229 -0.163586 33.666302 0.45202360E+03 0.10756491E+05 9.161727 7.177313 -0.061682 1.972459 0.998644 29.255645 85.272382 0.602286 0.427360 -1.054825 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-0.584059 39.024798 0.56892641E+03 0.13884749E+05 9.167384 7.432580 0.271478 2.120729 0.997978 28.424112 75.515653 0.689239 0.364128 -1.133879 0.061134 -0.026923 0.071088 0.097548 0.031186 0.019858 0.010529 -0.152159 0.092342 -0.099964 0.028030 0.071934 10.412782 6.802791 0.161437 -2.011599 7.432022 -2.542018 17.003532 -0.000008 66 O 6.036693 4.689919 8.817742 -0.528590 28.044438 0.45522070E+03 0.10496057E+05 7.186698 6.541606 0.648610 2.249002 0.998728 27.242624 70.101518 0.753570 0.352515 -1.144340 0.016183 0.042853 -0.023801 0.051621 0.057593 -0.049831 0.068420 -0.015555 0.083939 -0.119115 0.037473 0.081642 7.399436 7.679678 2.072664 1.421919 7.359377 1.636858 7.159255 -0.000010 67 O 3.506970 7.590919 1.118657 -0.633883 43.258796 0.67277797E+03 0.17153352E+05 9.898296 8.160505 0.061528 2.039856 0.996304 29.792681 81.384624 0.647195 0.371188 -1.126395 0.049508 0.061250 -0.063548 0.101198 -0.009141 0.064207 0.019738 -0.087537 0.037982 -0.092749 0.032967 0.059782 10.986910 6.281470 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0.083989 -0.031050 0.028211 -0.009499 0.157565 0.246897 -0.125912 0.027651 0.098261 11.851493 15.718799 -1.599733 -7.394365 8.362194 1.079236 11.473487 -0.000011 71 O 2.448794 4.573917 14.412612 -0.584059 39.024789 0.56892618E+03 0.13884742E+05 9.167381 7.432578 0.271479 2.120730 0.997978 28.424116 75.515664 0.689239 0.364128 -1.133879 -0.061134 0.026923 0.071088 0.097548 0.031186 -0.019858 -0.010529 -0.152159 0.092342 -0.099964 0.028030 0.071934 10.412779 6.802790 0.161438 2.011598 7.432024 2.542022 17.003522 -0.000009 72 O 5.345000 0.103539 0.895243 -0.528590 28.044446 0.45522087E+03 0.10496062E+05 7.186700 6.541608 0.648609 2.249002 0.998728 27.242626 70.101524 0.753570 0.352515 -1.144340 -0.016183 -0.042853 -0.023801 0.051621 0.057592 0.049831 -0.068420 -0.015555 0.083939 -0.119114 0.037472 0.081642 7.399438 7.679679 2.072666 -1.421917 7.359382 -1.636857 7.159252 -0.000011 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is -0.000481 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= 21250 The rms potential error without charges in kcal/mol is= 8.86647 The rms potential error with partial charges in kcal/mol is= 1.80124 The RRMSE value at monopole order= 0.20315 The rms potential error with partial charges and cloud penetration in kcal/mol is= 1.79946 The RRMSE value at monopole order with cloud penetration is= 0.20295 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.78995 The RRMSE value at dipole order= 0.08909 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.77765 The RRMSE value at dipole order with cloud penetration= 0.08771 ****************************************************** 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.