102 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 16.841600 0.000000 0.000000 }, { -8.267861 14.672490 0.000000 }, { -6.731203 -5.908004 14.262745 }] Hf 2.647172 8.294379 1.559203 2.172158 Hf -0.804636 0.470107 12.703542 2.172158 Hf -2.516459 3.507925 12.908925 2.129530 Hf 4.358995 5.256561 1.353820 2.129529 Hf -4.291566 0.470133 12.908925 2.129564 Hf 6.134102 8.294353 1.353820 2.129564 H 0.136645 11.906770 2.022457 0.119523 H -4.685734 7.385023 13.066101 0.118708 H 2.974322 -5.058524 12.137596 0.116306 H 0.649580 7.316241 5.382760 0.119518 H 2.445524 3.765156 5.078963 0.118705 H 2.138387 2.070846 6.877496 0.116295 H -0.676119 -1.750358 8.879985 0.119584 H -4.651508 -1.929020 9.183782 0.118700 H 10.864790 -3.028352 7.385249 0.116294 H 3.574966 0.056319 12.240288 0.119617 H 10.576789 8.307812 1.196644 0.118713 H -4.024565 8.872512 2.125149 0.116314 H 1.705891 -3.142284 12.240288 0.119522 H 6.528270 1.379463 1.196644 0.118708 H 7.136075 -0.849480 2.125149 0.116306 H 1.192956 1.448245 8.879985 0.119517 H -0.602988 4.999330 9.183782 0.118705 H -0.295851 6.693640 7.385249 0.116294 H 2.518655 10.514844 5.382760 0.119583 H 6.494044 10.693506 5.078963 0.118700 H -0.754393 -2.879652 6.877496 0.116294 H -1.732430 8.708167 2.022457 0.119617 H -8.734253 0.456674 13.066101 0.118713 H 5.867101 -0.108026 12.137596 0.116314 C 2.024514 11.140191 0.338027 0.673354 C 1.207031 12.407147 0.396504 -0.034593 C 0.261057 12.576104 1.387765 -0.110265 C -5.327334 7.496188 13.729318 -0.167620 C -6.084133 8.680446 13.767828 0.089844 C 2.345282 -4.960604 12.815076 -0.151892 C 2.268492 6.033684 3.732560 0.673350 C 1.649065 5.606365 5.040454 -0.034606 C 0.825149 6.471617 5.732197 -0.110222 C 1.896199 4.349892 5.548208 -0.167624 C 1.330081 3.938661 6.767673 0.089843 C 1.582501 2.665321 7.326772 -0.151897 C -2.588253 -0.969600 10.530185 0.673370 C -2.656440 -1.719015 9.222291 -0.034577 C -1.498148 -2.012040 8.530548 -0.110341 C -3.872406 -2.120533 8.714537 -0.167641 C 12.888852 -2.815608 7.495072 0.089842 C 3.387735 11.451690 6.935973 -0.151883 C 1.980319 1.324697 13.924718 0.673464 C 3.485416 1.234475 13.866241 -0.034443 C 4.097014 0.493291 12.874980 -0.110352 C 10.988613 7.803425 0.533427 -0.167527 C -4.449728 7.725473 0.494917 0.089842 C -3.630446 8.372565 1.447669 -0.151770 C -0.181978 -2.375705 13.924718 0.673354 C 0.635505 -3.642661 13.866241 -0.034593 C 1.581479 -3.811618 12.874980 -0.110262 C 7.169870 1.268298 0.533427 -0.167620 C 7.926669 0.084040 0.494917 0.089844 C -0.502746 13.725090 1.447669 -0.151889 C -0.425956 2.730802 10.530185 0.673350 C 0.193471 3.158121 9.222291 -0.034606 C 1.017387 2.292869 8.530548 -0.110219 C -0.053663 4.414594 8.714537 -0.167624 C 0.512455 4.825825 7.495072 0.089842 C 0.260035 6.099165 6.935973 -0.151893 C 4.430789 9.734086 3.732560 0.673370 C 4.498976 10.483501 5.040454 -0.034578 C 3.340684 10.776526 5.732197 -0.110337 C 5.714942 10.885019 5.548208 -0.167641 C -11.046316 11.580094 6.767673 0.089841 C -1.545199 -2.687204 7.326772 -0.151880 C -0.137783 7.439789 0.338027 0.673464 C -1.642880 7.530011 0.396504 -0.034444 C -2.254478 8.271195 1.387765 -0.110348 C -9.146077 0.961061 13.729318 -0.167527 C 6.292264 1.039013 13.767828 0.089842 C 5.472982 0.391921 12.815076 -0.151767 O -3.879605 5.146480 13.642316 -0.641990 O 1.828856 10.319599 1.235154 -0.544653 O 3.034309 5.188602 3.176313 -0.641987 O 1.957182 7.150515 3.317514 -0.544651 O -3.700449 -0.717287 11.086432 -0.642078 O -1.462438 -0.692544 10.945231 -0.544658 O 8.230817 7.911177 0.620429 -0.642064 O 1.361472 0.751402 13.027591 -0.544638 O 5.722141 3.618006 0.620429 -0.641990 O 0.013680 -1.555113 13.027591 -0.544653 O -1.191773 3.575884 11.086432 -0.641987 O -0.114646 1.613971 10.945231 -0.544651 O 5.542985 9.481773 3.176313 -0.642078 O 3.304974 9.457030 3.317514 -0.544658 O -6.388281 0.853309 13.642316 -0.642064 O 0.481064 8.013084 1.235154 -0.544638 O 4.359371 9.309361 0.765909 -1.073932 O 2.603469 6.304435 0.765909 -1.074038 O -2.516835 -0.544875 13.496836 -1.073932 O -0.760933 2.460051 13.496836 -1.074038 O 4.453907 7.238626 2.109460 -1.075204 O -4.198272 2.453143 13.662283 -1.075301 O 6.040808 6.311343 0.600462 -1.075301 O -2.611371 1.525860 12.153285 -1.075204 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 Hf 2.647172 8.294379 1.559203 2.172158 114.956888 0.22621234E+04 0.74905907E+05 19.796614 15.990926 0.299053 1.820619 0.999122 80.042735 217.403635 0.436359 0.423899 -1.136088 0.038593 -0.022573 -0.036740 0.057869 -0.062561 -0.102968 0.060550 0.071059 0.049128 -0.081810 -0.080035 0.161845 26.818238 26.272553 0.712932 2.723703 27.073643 -1.588935 27.108519 0.000021 2 Hf -0.804636 0.470107 12.703542 2.172158 114.956882 0.22621232E+04 0.74905899E+05 19.796614 15.990925 0.299053 1.820619 0.999122 80.042733 217.403630 0.436359 0.423899 -1.136088 -0.038592 0.022573 0.036740 0.057869 -0.062561 -0.102968 0.060550 0.071059 0.049128 -0.081810 -0.080035 0.161845 26.818239 26.272552 0.712931 2.723704 27.073645 -1.588936 27.108519 0.000021 3 Hf -2.516459 3.507925 12.908925 2.129530 160.855321 0.37131211E+04 0.13721122E+06 21.312199 17.736745 0.076317 1.758879 0.999466 80.771046 221.269186 0.521694 0.317717 -1.238433 0.000985 0.004758 -0.001890 0.005214 0.077887 0.119007 -0.120822 -0.171263 -0.089746 -0.229330 0.056470 0.172860 27.287771 27.481454 -7.396779 -11.295896 25.406907 2.753418 28.974952 0.000021 4 Hf 4.358995 5.256561 1.353820 2.129529 160.855314 0.37131212E+04 0.13721122E+06 21.312198 17.736745 0.076317 1.758879 0.999466 80.771050 221.269192 0.521694 0.317717 -1.238433 -0.000985 -0.004758 0.001890 0.005214 0.077887 0.119007 -0.120822 -0.171263 -0.089746 -0.229330 0.056470 0.172860 27.287768 27.481451 -7.396778 -11.295894 25.406906 2.753417 28.974948 0.000020 5 Hf -4.291566 0.470133 12.908925 2.129564 160.867102 0.37130313E+04 0.13721095E+06 21.315666 17.738058 0.076257 1.758866 0.999467 80.774700 221.302093 0.521592 0.317771 -1.238345 -0.003652 -0.003167 -0.001851 0.005176 0.113698 0.163841 -0.043739 -0.043592 -0.089555 -0.229065 0.055583 0.173481 27.295433 32.242388 -4.722237 -7.949253 20.659233 8.495035 28.984678 0.000021 6 Hf 6.134102 8.294353 1.353820 2.129564 160.867124 0.37130319E+04 0.13721098E+06 21.315668 17.738059 0.076257 1.758866 0.999467 80.774706 221.302118 0.521592 0.317771 -1.238345 0.003652 0.003167 0.001851 0.005176 0.113698 0.163841 -0.043739 -0.043592 -0.089556 -0.229065 0.055583 0.173481 27.295436 32.242391 -4.722238 -7.949253 20.659235 8.495036 28.984681 0.000021 7 H 0.136645 11.906770 2.022457 0.119523 1.164090 0.82435398E+01 0.80225116E+02 1.727441 1.602525 -0.918375 2.444994 0.998899 3.248592 8.587398 0.538744 1.168226 -0.737137 -0.006652 -0.027443 0.027963 0.039741 0.000061 -0.012706 -0.010808 -0.004342 0.021632 -0.016160 -0.003149 0.019309 1.819515 1.470820 -0.056820 -0.046614 2.206798 -0.498608 1.780926 -0.000001 8 H -4.685734 7.385023 13.066101 0.118708 1.261089 0.95688559E+01 0.96959979E+02 1.838761 1.740935 -1.142571 2.336929 0.996587 3.460362 9.428951 0.508906 1.187781 -0.731807 0.024256 -0.002034 -0.025957 0.035585 0.001429 -0.010944 -0.006563 0.003591 0.019123 -0.010745 -0.005210 0.015955 1.884999 1.939340 -0.301944 -0.400226 1.875068 0.031639 1.840590 -0.000001 9 H 2.974322 -5.058524 12.137596 0.116306 1.145770 0.82863866E+01 0.80206365E+02 1.667433 1.577446 -0.815549 2.492586 0.999448 3.158421 8.145832 0.561937 1.126095 -0.748949 0.024146 -0.003039 -0.027526 0.036742 -0.008611 -0.013195 -0.009018 -0.009640 0.002680 -0.021624 0.009165 0.012459 1.688379 1.742537 -0.137169 -0.402175 1.544088 0.009405 1.778513 -0.000001 10 H 0.649580 7.316241 5.382760 0.119518 1.164106 0.82436586E+01 0.80226418E+02 1.727443 1.602526 -0.918385 2.444987 0.998899 3.248602 8.587382 0.538750 1.168211 -0.737141 -0.008669 0.036400 -0.013391 0.039743 -0.012347 -0.004902 -0.002798 -0.020699 -0.019142 -0.016159 -0.003151 0.019310 1.819517 1.437948 -0.066599 -0.036358 2.229467 -0.477035 1.791136 -0.000001 11 H 2.445524 3.765156 5.078963 0.118705 1.261357 0.95712201E+01 0.96988251E+02 1.838917 1.741073 -1.142581 2.336927 0.996587 3.460301 9.428463 0.508928 1.187676 -0.731836 0.020391 -0.024049 -0.016492 0.035583 -0.010468 -0.003238 0.001946 -0.014416 -0.016547 -0.010747 -0.005209 0.015956 1.885163 1.770603 -0.230905 -0.422140 1.849839 0.070677 2.035049 -0.000001 12 H 2.138387 2.070846 6.877496 0.116295 1.145938 0.82879531E+01 0.80226038E+02 1.667688 1.577672 -0.815516 2.492599 0.999448 3.158501 8.146506 0.561850 1.126205 -0.748924 0.022254 -0.024078 -0.016597 0.036748 -0.010167 -0.011677 -0.006009 -0.017292 0.005793 -0.021623 0.009167 0.012456 1.688642 1.632993 -0.286964 -0.296060 1.756838 0.150770 1.676096 -0.000001 13 H -0.676119 -1.750358 8.879985 0.119584 1.163427 0.82380114E+01 0.80159095E+02 1.726849 1.602032 -0.918112 2.445136 0.998902 3.248247 8.586260 0.538796 1.168291 -0.737116 0.035949 0.010304 0.013394 0.039723 0.002465 0.000037 0.005657 0.031863 -0.019141 -0.016177 -0.003143 0.019320 1.818858 2.094799 0.303823 0.397490 1.571236 0.265715 1.790540 -0.000001 14 H -4.651508 -1.929020 9.183782 0.118700 1.263854 0.95960912E+01 0.97319057E+02 1.842890 1.744588 -1.142729 2.336857 0.996583 3.462414 9.443007 0.507785 1.189386 -0.731455 -0.030956 0.005949 0.016490 0.035575 0.000742 -0.003269 0.001899 0.025398 -0.016546 -0.010779 -0.005183 0.015962 1.889405 2.032782 -0.085974 -0.269649 1.595431 0.334386 2.040002 -0.000001 15 H 10.864790 -3.028352 7.385249 0.116294 1.147101 0.82989254E+01 0.80365176E+02 1.669548 1.579319 -0.815498 2.492610 0.999449 3.159202 8.152089 0.561191 1.127066 -0.748722 -0.031900 0.007562 0.016594 0.036745 0.002134 -0.000493 0.013142 0.026392 0.005803 -0.021656 0.009179 0.012477 1.690568 1.974864 -0.095827 -0.277151 1.418812 0.184269 1.678029 -0.000001 16 H 3.574966 0.056319 12.240288 0.119617 1.163099 0.82351041E+01 0.80123099E+02 1.726479 1.601716 -0.917866 2.445282 0.998904 3.247688 8.584147 0.538871 1.168243 -0.737129 -0.020641 -0.019252 -0.027956 0.039727 0.001897 0.003188 0.016385 0.002152 0.021631 -0.016172 -0.003150 0.019322 1.818444 2.076724 0.285050 0.411093 1.598725 0.285102 1.779884 -0.000001 17 H 10.576789 8.307812 1.196644 0.118713 1.263940 0.95963169E+01 0.97316993E+02 1.842628 1.744345 -1.142458 2.336996 0.996588 3.461689 9.439258 0.507961 1.189027 -0.731547 -0.013676 0.020134 0.025958 0.035584 -0.000787 0.000352 0.012772 -0.004267 0.019146 -0.010770 -0.005196 0.015967 1.889118 2.154088 -0.184518 -0.224799 1.668838 0.334231 1.844428 -0.000001 18 H -4.024565 8.872512 2.125149 0.116314 1.146802 0.82960759E+01 0.80329645E+02 1.669156 1.578965 -0.815379 2.492682 0.999450 3.158803 8.150312 0.561305 1.126948 -0.748751 -0.014500 0.019550 0.027530 0.036748 -0.000333 0.001387 0.015947 0.019756 0.002703 -0.021658 0.009173 0.012485 1.690163 1.711100 -0.156183 -0.205967 1.578953 0.346343 1.780437 -0.000001 19 H 1.705891 -3.142284 12.240288 0.119522 1.164093 0.82435611E+01 0.80225373E+02 1.727443 1.602527 -0.918377 2.444992 0.998899 3.248595 8.587408 0.538744 1.168226 -0.737137 0.006652 0.027443 -0.027963 0.039741 0.000061 -0.012706 -0.010808 -0.004342 0.021632 -0.016160 -0.003149 0.019309 1.819518 1.470822 -0.056820 -0.046614 2.206802 -0.498610 1.780929 -0.000001 20 H 6.528270 1.379463 1.196644 0.118708 1.261089 0.95688619E+01 0.96960056E+02 1.838761 1.740935 -1.142571 2.336929 0.996587 3.460363 9.428955 0.508906 1.187781 -0.731807 -0.024256 0.002034 0.025957 0.035585 0.001429 -0.010944 -0.006563 0.003591 0.019123 -0.010745 -0.005210 0.015955 1.885000 1.939341 -0.301944 -0.400226 1.875069 0.031639 1.840590 -0.000001 21 H 7.136075 -0.849480 2.125149 0.116306 1.145773 0.82864047E+01 0.80206583E+02 1.667435 1.577448 -0.815550 2.492585 0.999448 3.158423 8.145839 0.561937 1.126095 -0.748949 -0.024146 0.003039 0.027526 0.036742 -0.008611 -0.013195 -0.009018 -0.009640 0.002680 -0.021624 0.009165 0.012459 1.688381 1.742540 -0.137169 -0.402176 1.544089 0.009405 1.778515 -0.000001 22 H 1.192956 1.448245 8.879985 0.119517 1.164109 0.82436845E+01 0.80226728E+02 1.727446 1.602528 -0.918389 2.444985 0.998899 3.248606 8.587394 0.538750 1.168211 -0.737141 0.008669 -0.036400 0.013391 0.039743 -0.012347 -0.004903 -0.002798 -0.020699 -0.019142 -0.016159 -0.003151 0.019310 1.819520 1.437949 -0.066599 -0.036358 2.229472 -0.477037 1.791139 -0.000001 23 H -0.602988 4.999330 9.183782 0.118705 1.261359 0.95712319E+01 0.96988404E+02 1.838918 1.741074 -1.142581 2.336927 0.996587 3.460303 9.428471 0.508928 1.187676 -0.731836 -0.020391 0.024049 0.016492 0.035583 -0.010468 -0.003238 0.001946 -0.014416 -0.016547 -0.010747 -0.005209 0.015956 1.885165 1.770604 -0.230906 -0.422140 1.849840 0.070677 2.035050 -0.000001 24 H -0.295851 6.693640 7.385249 0.116294 1.145941 0.82879780E+01 0.80226337E+02 1.667691 1.577674 -0.815517 2.492598 0.999448 3.158504 8.146516 0.561850 1.126205 -0.748924 -0.022254 0.024078 0.016597 0.036748 -0.010167 -0.011677 -0.006009 -0.017292 0.005793 -0.021623 0.009167 0.012456 1.688645 1.632996 -0.286965 -0.296061 1.756841 0.150771 1.676098 -0.000001 25 H 2.518655 10.514844 5.382760 0.119583 1.163429 0.82380277E+01 0.80159287E+02 1.726850 1.602033 -0.918113 2.445135 0.998902 3.248249 8.586265 0.538796 1.168291 -0.737116 -0.035949 -0.010304 -0.013394 0.039723 0.002465 0.000037 0.005657 0.031863 -0.019140 -0.016177 -0.003143 0.019320 1.818860 2.094802 0.303824 0.397492 1.571237 0.265715 1.790542 -0.000001 26 H 6.494044 10.693506 5.078963 0.118700 1.263855 0.95960940E+01 0.97319100E+02 1.842891 1.744589 -1.142729 2.336857 0.996583 3.462414 9.443010 0.507785 1.189387 -0.731455 0.030956 -0.005949 -0.016490 0.035575 0.000742 -0.003269 0.001899 0.025398 -0.016546 -0.010779 -0.005183 0.015962 1.889406 2.032783 -0.085974 -0.269650 1.595432 0.334386 2.040003 -0.000001 27 H -0.754393 -2.879652 6.877496 0.116294 1.147104 0.82989505E+01 0.80365484E+02 1.669552 1.579322 -0.815500 2.492609 0.999449 3.159205 8.152101 0.561191 1.127066 -0.748722 0.031900 -0.007562 -0.016594 0.036745 0.002134 -0.000493 0.013142 0.026392 0.005803 -0.021656 0.009179 0.012477 1.690571 1.974868 -0.095828 -0.277152 1.418814 0.184270 1.678032 -0.000001 28 H -1.732430 8.708167 2.022457 0.119617 1.163101 0.82351185E+01 0.80123266E+02 1.726481 1.601716 -0.917867 2.445281 0.998904 3.247690 8.584151 0.538871 1.168241 -0.737130 0.020641 0.019252 0.027956 0.039727 0.001897 0.003188 0.016385 0.002152 0.021631 -0.016172 -0.003150 0.019322 1.818445 2.076725 0.285051 0.411094 1.598726 0.285102 1.779885 -0.000001 29 H -8.734253 0.456674 13.066101 0.118713 1.263941 0.95963223E+01 0.97317061E+02 1.842628 1.744346 -1.142459 2.336995 0.996588 3.461690 9.439261 0.507961 1.189026 -0.731547 0.013676 -0.020134 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0.000018 35 C -6.084133 8.680446 13.767828 0.089844 38.512698 0.39411668E+03 0.90068828E+04 10.061754 6.666312 -0.124836 1.977557 0.999276 26.123386 73.132109 0.633839 0.422842 -1.064168 0.008278 -0.003428 -0.005114 0.010317 -0.008749 0.001115 -0.012268 -0.027692 -0.017105 -0.014697 -0.009456 0.024153 14.791566 10.441787 -7.926909 -0.372967 25.086188 -4.597164 8.846722 -0.000001 36 C 2.345282 -4.960604 12.815076 -0.151892 37.755960 0.43113468E+03 0.10104035E+05 9.771784 6.902935 0.143812 2.009855 0.999775 29.619124 84.720430 0.630577 0.414463 -1.066592 -0.012704 0.001895 0.011507 0.017245 -0.012205 -0.033136 -0.001674 0.016091 0.024223 -0.032317 -0.007925 0.040243 12.821749 9.478868 -5.772005 -0.876396 20.214406 -3.669212 8.771972 -0.000015 37 C 2.268492 6.033684 3.732560 0.673350 24.105027 0.23128750E+03 0.47027795E+04 7.919502 5.481385 -0.159630 2.030779 0.999067 21.205912 59.077518 0.618364 0.487147 -1.010460 0.040680 0.015859 -0.079374 0.090590 0.041901 0.062864 0.040951 0.068160 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24.105352 0.23127415E+03 0.47025455E+04 7.920135 5.481501 -0.159662 2.030771 0.999066 21.206703 59.084280 0.618297 0.487195 -1.010412 -0.006147 0.043224 0.079396 0.090607 -0.007411 -0.004755 -0.074760 -0.106878 -0.065279 -0.067454 -0.040198 0.107652 11.154803 8.852110 1.254148 1.749902 8.556112 6.774262 16.056186 -0.000030 44 C -2.656440 -1.719015 9.222291 -0.034577 42.444290 0.42964994E+03 0.99846409E+04 10.571073 6.828460 0.051950 2.018854 0.999331 27.160158 75.469360 0.647629 0.406970 -1.079615 0.007429 -0.028041 -0.048460 0.056479 -0.000250 0.002011 -0.009500 0.007753 -0.025116 -0.014583 0.005728 0.008855 16.185797 11.611019 2.763667 3.706909 12.404443 11.200374 24.541929 -0.000009 45 C -1.498148 -2.012040 8.530548 -0.110341 35.499989 0.42367105E+03 0.99187825E+04 9.481148 6.920439 -0.019758 1.960513 0.999637 29.488854 85.224342 0.617173 0.423906 -1.057081 -0.027711 -0.003753 -0.000415 0.027967 0.008053 0.011587 -0.003181 0.038729 -0.054460 -0.022955 -0.009408 0.032362 12.157060 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54 C -3.630446 8.372565 1.447669 -0.151770 37.752723 0.43107203E+03 0.10102617E+05 9.772514 6.903244 0.144085 2.009987 0.999775 29.618109 84.729165 0.630426 0.414560 -1.066485 0.007897 -0.010127 -0.011505 0.017242 -0.013133 -0.014719 0.029886 0.012822 0.024248 -0.032592 -0.007697 0.040289 12.822730 22.566130 1.600524 2.764857 7.129362 2.565246 8.772696 -0.000017 55 C -0.181978 -2.375705 13.924718 0.673354 24.105199 0.23128831E+03 0.47028077E+04 7.919578 5.481419 -0.159637 2.030777 0.999067 21.206017 59.078201 0.618357 0.487151 -1.010456 -0.054539 0.071490 0.011128 0.090604 0.055697 0.056167 0.039424 0.065742 0.010436 -0.067568 -0.040219 0.107788 11.152952 9.123318 -6.105929 -1.171124 17.062794 -1.679263 7.272744 -0.000030 56 C 0.635505 -3.642661 13.866241 -0.034593 42.430511 0.42955186E+03 0.99816108E+04 10.568091 6.827311 0.051910 2.018835 0.999330 27.159053 75.458983 0.647748 0.406926 -1.079663 0.034155 -0.043666 -0.010741 0.056469 0.009216 0.001943 -0.003078 0.007467 0.024815 -0.014657 0.005804 0.008853 16.179113 12.588307 -9.939248 -1.092713 26.908855 -3.111112 9.040178 -0.000009 57 C 1.581479 -3.811618 12.874980 -0.110262 35.490093 0.42356187E+03 0.99153833E+04 9.478429 6.918964 -0.019633 1.960572 0.999637 29.485612 85.205613 0.617329 0.423835 -1.057148 -0.012052 -0.012852 0.021649 0.027912 0.012807 -0.006140 -0.020610 -0.011765 0.044788 -0.023060 -0.009193 0.032253 12.152587 10.343881 -6.265982 -1.565027 18.061603 -1.654444 8.052276 0.000009 58 C 7.169870 1.268298 0.533427 -0.167620 42.468455 0.45368285E+03 0.10824097E+05 10.766753 7.189123 -0.050528 1.942988 0.999586 30.591024 89.773605 0.600947 0.427199 -1.053148 0.010287 -0.006232 -0.008409 0.014675 0.020517 -0.009851 0.010183 0.049142 0.062423 -0.044976 0.016743 0.028233 15.742041 11.179648 -8.715060 -0.183446 27.003594 -4.536534 9.042880 0.000020 59 C 7.926669 0.084040 0.494917 0.089844 38.512725 0.39411698E+03 0.90068913E+04 10.061759 6.666315 -0.124836 1.977557 0.999276 26.123395 73.132141 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0.12765925E+04 0.38028969E+05 11.724572 10.922995 -0.233863 1.854014 0.998163 38.017099 110.611855 0.586653 0.350479 -1.147846 -0.062339 0.036405 0.027496 0.077249 -0.038301 0.003901 -0.002091 0.043369 -0.179074 -0.059838 -0.014167 0.074006 13.785309 14.316716 0.131129 -2.809744 14.464037 1.642521 12.575175 -0.000003 101 O 6.040808 6.311343 0.600462 -1.075301 57.336452 0.12765924E+04 0.38028965E+05 11.724572 10.922994 -0.233863 1.854014 0.998163 38.017097 110.611848 0.586653 0.350479 -1.147846 0.062339 -0.036405 -0.027496 0.077249 -0.038301 0.003901 -0.002091 0.043369 -0.179074 -0.059838 -0.014167 0.074005 13.785309 14.316715 0.131129 -2.809744 14.464037 1.642521 12.575174 -0.000003 102 O -2.611371 1.525860 12.153285 -1.075204 57.331874 0.12764652E+04 0.38024238E+05 11.723940 10.922436 -0.233697 1.854061 0.998166 38.016116 110.607682 0.586669 0.350478 -1.147846 0.035437 -0.020672 -0.065404 0.077206 0.018433 -0.018440 0.010907 -0.020535 0.211865 -0.059927 -0.014211 0.074138 13.784568 14.048082 0.287449 -2.870916 14.372195 1.678701 12.933428 -0.000002 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is -0.000001 The total net atomic charge of the unit cell is -0.000000 Accuracy of reproducing the electrostatic potential in the unit cell: The inner radius (bohr) = 5.0000 The outer radius (bohr) = 12.0000 Valid grid points have density less than (e/(bohr^3)) = 0.0001 The number of valid grid points were= 671559 The rms potential error without charges in kcal/mol is= 4.68519 The rms potential error with partial charges in kcal/mol is= 0.67830 The RRMSE value at monopole order= 0.14478 The rms potential error with partial charges and cloud penetration in kcal/mol is= 0.68078 The RRMSE value at monopole order with cloud penetration is= 0.14530 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.35442 The RRMSE value at dipole order= 0.07565 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.34366 The RRMSE value at dipole order with cloud penetration= 0.07335 ****************************************************** 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.