54 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 8.935000 0.000000 0.000000 }, { -4.467500 7.737937 0.000000 }, { 0.000000 0.000000 10.878000 }] Ti 4.467500 0.000000 7.252036 1.681413 Ti 2.233750 3.868969 0.000000 1.681743 Ti -2.233750 3.868969 3.625964 1.681648 C -0.339530 5.354652 5.439000 0.500070 C -1.646944 6.109488 5.439000 0.516731 C 0.339530 5.354652 9.064964 0.500004 C 1.646944 6.109488 9.064964 0.516575 C 0.000000 4.766569 1.813036 0.500027 C 0.000000 3.256898 1.813036 0.516626 C 4.807030 2.383285 5.439000 0.500069 C 6.114444 1.628449 5.439000 0.516730 C 4.127970 2.383285 9.064964 0.500004 C 2.820556 1.628449 9.064964 0.516575 C 4.467500 2.971368 1.813036 0.500027 C 4.467500 4.481039 1.813036 0.516626 O 0.602666 5.903272 6.059046 -0.560131 O -2.563005 5.627802 4.755862 -0.589152 O 0.343551 4.264377 9.685010 -0.560131 O 1.687821 7.143663 8.381825 -0.589008 O -0.946217 5.308225 2.433082 -0.560085 O 0.875183 2.704409 1.129898 -0.589136 O 3.864834 1.834665 6.059046 -0.560131 O 7.030505 2.110135 4.755862 -0.589152 O 4.123949 3.473560 9.685010 -0.560131 O 2.779678 0.594274 8.381825 -0.589008 O 5.413717 2.429712 2.433082 -0.560085 O 3.592317 5.033528 1.129898 -0.589136 O 5.070166 1.834665 8.444918 -0.560091 O 1.904495 2.110135 9.748102 -0.589161 O 4.811051 3.473560 4.818954 -0.560148 O 6.155321 0.594274 6.122138 -0.589138 O 3.521284 2.429712 1.192990 -0.560101 O 5.342683 5.033528 2.496175 -0.588986 O -0.602666 5.903272 8.444918 -0.560091 O 2.563005 5.627802 9.748102 -0.589160 O -0.343551 4.264377 4.818954 -0.560148 O -1.687821 7.143663 6.122138 -0.589138 O 0.946217 5.308225 1.192990 -0.560102 O -0.875183 2.704409 2.496175 -0.588986 H -0.238118 0.848852 10.327573 0.391184 H 4.705618 6.889085 10.327573 0.391183 H 0.854186 0.218210 0.550427 0.391184 H 3.613314 7.519727 0.550427 0.391184 H -3.613314 7.519727 3.075537 0.391336 H 8.080814 0.218210 3.075537 0.391337 H 4.229382 6.889085 4.176391 0.391219 H 0.238118 0.848852 4.176391 0.391219 H 3.851432 7.107295 6.701609 0.391212 H 0.616068 0.630642 6.701609 0.391212 H 8.318932 0.630642 7.802463 0.391326 H -3.851432 7.107295 7.802463 0.391326 N 0.000000 0.000000 0.000000 -0.682824 N 0.000000 0.000000 3.625964 -0.683218 N 0.000000 0.000000 7.252036 -0.683212 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 Ti 4.467500 0.000000 7.252036 1.681413 66.723689 0.12363925E+04 0.35095649E+05 12.391538 10.536295 1.651914 2.441809 0.996502 39.657271 98.747892 0.640853 0.336706 -1.207057 -0.000000 -0.000000 -0.000110 0.000110 -0.000019 0.000000 0.000000 0.106675 -0.704050 -0.234683 0.064004 0.170679 14.353306 11.207227 -0.000283 0.000003 16.556574 -0.000002 15.296115 0.827694 2 Ti 2.233750 3.868969 0.000000 1.681743 66.698266 0.12358321E+04 0.35075471E+05 12.388350 10.533882 1.651645 2.441812 0.996498 39.649219 98.719126 0.640934 0.336704 -1.207068 0.000000 0.000000 0.000008 0.000008 0.046249 0.000000 -0.000000 -0.053149 -0.703421 -0.234474 0.063896 0.170577 14.349333 15.214179 -2.315157 0.000001 12.540890 -0.000001 15.292931 0.827894 3 Ti -2.233750 3.868969 3.625964 1.681648 66.706924 0.12360192E+04 0.35082154E+05 12.389246 10.534520 1.652435 2.442012 0.996506 39.653102 98.731121 0.640928 0.336694 -1.207076 -0.000000 -0.000000 0.000107 0.000107 -0.046276 0.000000 0.000000 -0.053116 -0.703831 -0.234610 0.063950 0.170660 14.350470 15.216305 2.315517 0.000002 12.541934 0.000002 15.293171 0.827918 4 C -0.339530 5.354652 5.439000 0.500070 23.775884 0.26887648E+03 0.56559882E+04 7.481435 5.767548 -0.020543 2.046181 0.999378 22.989025 64.364453 0.627610 0.463939 -1.026634 0.127652 -0.073707 0.000005 0.147403 0.018988 -0.057056 -0.098831 -0.021925 0.242619 -0.093287 -0.062362 0.155649 8.447707 8.226181 1.032136 2.292878 9.418022 3.971414 7.698917 0.021784 5 C -1.646944 6.109488 5.439000 0.516731 23.703961 0.25127540E+03 0.52119161E+04 7.481215 5.586401 0.092540 2.082775 0.999425 22.811346 64.014870 0.634035 0.465742 -1.022709 -0.120262 0.069428 0.000001 0.138864 0.045942 -0.058695 -0.101665 -0.053051 0.225363 -0.090610 -0.075814 0.166424 8.657830 8.430015 0.788886 2.450781 9.340917 4.244869 8.202558 0.038937 6 C 0.339530 5.354652 9.064964 0.500004 23.777873 0.26890328E+03 0.56566832E+04 7.481727 5.767748 -0.020281 2.046246 0.999380 22.990396 64.368684 0.627614 0.463925 -1.026643 -0.127654 -0.073691 -0.000015 0.147397 -0.018955 -0.057064 0.098832 -0.021876 0.242642 -0.093320 -0.062325 0.155645 8.448046 8.226516 -1.032166 2.292958 9.418473 -3.971577 7.699150 0.021763 7 C 1.646944 6.109488 9.064964 0.516575 23.706325 0.25130576E+03 0.52126921E+04 7.481584 5.586659 0.092641 2.082774 0.999428 22.812929 64.019766 0.634035 0.465729 -1.022718 0.120257 0.069363 0.000030 0.138827 -0.045926 -0.058677 0.101692 -0.052888 0.225476 -0.090575 -0.075859 0.166434 8.658257 8.430499 -0.788935 2.450950 9.341379 -4.245067 8.202894 0.038904 8 C 0.000000 4.766569 1.813036 0.500027 23.777608 0.26890125E+03 0.56566219E+04 7.481694 5.767750 -0.020232 2.046269 0.999380 22.989941 64.367009 0.627611 0.463929 -1.026643 -0.000014 0.147389 0.000011 0.147389 -0.000006 0.114136 -0.000007 0.043756 0.242668 -0.093337 -0.062323 0.155660 8.447983 10.014230 0.000035 -4.585916 7.630582 -0.000014 7.699137 0.021898 9 C 0.000000 3.256898 1.813036 0.516626 23.705648 0.25129781E+03 0.52124971E+04 7.481549 5.586645 0.092659 2.082792 0.999428 22.812414 64.018575 0.634022 0.465741 -1.022709 0.000052 -0.138814 -0.000032 0.138814 -0.000063 0.117428 0.000027 0.106001 0.225522 -0.090588 -0.075876 0.166464 8.658211 9.796788 -0.000030 -4.901785 7.974919 0.000044 8.202925 0.039066 10 C 4.807030 2.383285 5.439000 0.500069 23.775890 0.26887657E+03 0.56559903E+04 7.481436 5.767549 -0.020543 2.046181 0.999378 22.989029 64.364464 0.627610 0.463939 -1.026634 -0.127652 0.073707 0.000005 0.147403 0.018988 0.057056 0.098831 -0.021924 0.242619 -0.093287 -0.062362 0.155649 8.447708 8.226182 1.032136 -2.292878 9.418025 -3.971415 7.698918 0.021785 11 C 6.114444 1.628449 5.439000 0.516730 23.703965 0.25127547E+03 0.52119178E+04 7.481215 5.586401 0.092541 2.082776 0.999425 22.811349 64.014874 0.634035 0.465742 -1.022709 0.120262 -0.069429 0.000001 0.138865 0.045942 0.058695 0.101665 -0.053051 0.225363 -0.090610 -0.075814 0.166424 8.657830 8.430016 0.788886 -2.450781 9.340917 -4.244869 8.202557 0.038939 12 C 4.127970 2.383285 9.064964 0.500004 23.777873 0.26890325E+03 0.56566825E+04 7.481728 5.767748 -0.020282 2.046246 0.999380 22.990395 64.368682 0.627614 0.463925 -1.026643 0.127654 0.073691 -0.000014 0.147397 -0.018955 0.057064 -0.098832 -0.021876 0.242642 -0.093320 -0.062325 0.155645 8.448047 8.226517 -1.032166 -2.292958 9.418473 3.971577 7.699150 0.021763 13 C 2.820556 1.628449 9.064964 0.516575 23.706319 0.25130576E+03 0.52126922E+04 7.481583 5.586659 0.092640 2.082774 0.999428 22.812929 64.019766 0.634035 0.465729 -1.022718 -0.120256 -0.069363 0.000030 0.138827 -0.045926 0.058677 -0.101692 -0.052888 0.225476 -0.090575 -0.075859 0.166434 8.658255 8.430497 -0.788930 -2.450946 9.341378 4.245065 8.202891 0.038903 14 C 4.467500 2.971368 1.813036 0.500027 23.777598 0.26890109E+03 0.56566179E+04 7.481691 5.767748 -0.020231 2.046269 0.999380 22.989942 64.367010 0.627611 0.463929 -1.026643 0.000014 -0.147389 0.000011 0.147389 -0.000006 -0.114136 0.000007 0.043756 0.242669 -0.093337 -0.062323 0.155660 8.447980 10.014223 0.000037 4.585914 7.630580 0.000015 7.699135 0.021897 15 C 4.467500 4.481039 1.813036 0.516626 23.705655 0.25129786E+03 0.52124983E+04 7.481551 5.586645 0.092659 2.082791 0.999428 22.812417 64.018586 0.634022 0.465741 -1.022709 -0.000052 0.138814 -0.000032 0.138814 -0.000063 -0.117428 -0.000027 0.106001 0.225522 -0.090588 -0.075876 0.166464 8.658213 9.796792 -0.000031 4.901787 7.974921 -0.000044 8.202927 0.039067 16 O 0.602666 5.903272 6.059046 -0.560131 36.671186 0.54821120E+03 0.13234670E+05 8.727458 7.249407 0.320110 2.133358 0.999193 28.066742 73.778685 0.705753 0.359491 -1.139326 0.001367 -0.072816 -0.038838 0.082538 0.084673 0.015726 -0.018591 -0.041543 0.174622 -0.119490 0.054591 0.064900 9.747448 9.996916 3.228903 3.580986 9.496815 3.552460 9.748613 0.003709 17 O -2.563005 5.627802 4.755862 -0.589152 45.360408 0.62478957E+03 0.15596175E+05 10.116247 7.789038 0.215633 2.095948 0.999045 28.679903 76.847569 0.673840 0.364137 -1.134831 0.019291 0.040184 0.032928 0.055418 0.091255 0.007429 -0.018833 -0.008555 0.220678 -0.129799 0.051554 0.078245 11.963861 12.157383 3.646526 5.169056 11.546084 5.241282 12.188116 0.007747 18 O 0.343551 4.264377 9.685010 -0.560131 36.670683 0.54819892E+03 0.13234285E+05 8.727326 7.249283 0.319789 2.133260 0.999191 28.066776 73.778261 0.705766 0.359487 -1.139331 -0.063744 0.035239 -0.038893 0.082570 -0.060304 -0.023997 -0.004306 -0.125880 0.174695 -0.119492 0.054556 0.064935 9.747294 6.825355 -1.397808 1.285881 12.668195 -4.877385 9.748332 0.003708 19 O 1.687821 7.143663 8.381825 -0.589008 45.356297 0.62471878E+03 0.15593989E+05 10.115706 7.788652 0.215296 2.095864 0.999047 28.678291 76.842582 0.673848 0.364142 -1.134825 0.025131 -0.036888 0.033005 0.055512 -0.049398 -0.020000 0.002929 -0.153780 0.220686 -0.129833 0.051617 0.078216 11.963172 8.540719 -1.558469 1.954471 15.161579 -7.096642 12.187220 0.007749 20 O -0.946217 5.308225 2.433082 -0.560085 36.668267 0.54816136E+03 0.13233156E+05 8.726971 7.249061 0.320081 2.133353 0.999192 28.065840 73.775275 0.705772 0.359490 -1.139328 0.062392 0.037573 -0.038846 0.082545 -0.024333 0.008236 0.022899 0.167396 0.174610 -0.119464 0.054574 0.064890 9.746837 12.417264 -1.830915 -4.866547 7.075263 1.324963 9.747984 0.003738 21 O 0.875183 2.704409 1.129898 -0.589136 45.358107 0.62476007E+03 0.15595238E+05 10.115860 7.788826 0.215565 2.095930 0.999043 28.679398 76.845452 0.673853 0.364135 -1.134834 -0.044457 -0.003358 0.032933 0.055428 -0.041951 0.012607 0.015865 0.162320 0.220837 -0.129833 0.051538 0.078296 11.963308 14.856028 -2.087854 -7.123154 8.846266 1.855831 12.187630 0.007785 22 O 3.864834 1.834665 6.059046 -0.560131 36.671187 0.54821120E+03 0.13234670E+05 8.727458 7.249407 0.320110 2.133358 0.999193 28.066741 73.778685 0.705753 0.359491 -1.139326 -0.001367 0.072816 -0.038838 0.082537 0.084673 -0.015726 0.018591 -0.041543 0.174622 -0.119490 0.054591 0.064900 9.747449 9.996917 3.228903 -3.580986 9.496817 -3.552460 9.748613 0.003708 23 O 7.030505 2.110135 4.755862 -0.589152 45.360385 0.62478924E+03 0.15596165E+05 10.116244 7.789037 0.215633 2.095948 0.999045 28.679895 76.847540 0.673840 0.364137 -1.134831 -0.019291 -0.040184 0.032928 0.055418 0.091255 -0.007429 0.018833 -0.008555 0.220677 -0.129799 0.051553 0.078245 11.963856 12.157380 3.646525 -5.169054 11.546079 -5.241278 12.188110 0.007745 24 O 4.123949 3.473560 9.685010 -0.560131 36.670691 0.54819904E+03 0.13234289E+05 8.727327 7.249284 0.319788 2.133259 0.999191 28.066778 73.778270 0.705766 0.359487 -1.139330 0.063744 -0.035239 -0.038893 0.082570 -0.060304 0.023997 0.004306 -0.125880 0.174695 -0.119492 0.054556 0.064935 9.747296 6.825356 -1.397809 -1.285882 12.668198 4.877387 9.748334 0.003708 25 O 2.779678 0.594274 8.381825 -0.589008 45.356282 0.62471872E+03 0.15593988E+05 10.115704 7.788651 0.215296 2.095865 0.999047 28.678289 76.842573 0.673848 0.364142 -1.134825 -0.025131 0.036888 0.033005 0.055512 -0.049398 0.020000 -0.002929 -0.153780 0.220686 -0.129833 0.051617 0.078216 11.963168 8.540716 -1.558463 -1.954465 15.161573 7.096639 12.187216 0.007749 26 O 5.413717 2.429712 2.433082 -0.560085 36.668264 0.54816131E+03 0.13233155E+05 8.726971 7.249061 0.320082 2.133354 0.999192 28.065837 73.775268 0.705772 0.359490 -1.139328 -0.062392 -0.037573 -0.038847 0.082545 -0.024333 -0.008236 -0.022899 0.167395 0.174609 -0.119464 0.054574 0.064890 9.746837 12.417263 -1.830915 4.866547 7.075264 -1.324963 9.747984 0.003739 27 O 3.592317 5.033528 1.129898 -0.589136 45.358120 0.62476012E+03 0.15595240E+05 10.115863 7.788826 0.215564 2.095930 0.999043 28.679399 76.845459 0.673853 0.364135 -1.134834 0.044457 0.003358 0.032933 0.055428 -0.041951 -0.012607 -0.015865 0.162320 0.220837 -0.129833 0.051538 0.078296 11.963312 14.856037 -2.087855 7.123159 8.846266 -1.855832 12.187633 0.007785 28 O 5.070166 1.834665 8.444918 -0.560091 36.671599 0.54821738E+03 0.13234894E+05 8.727649 7.249553 0.319811 2.133264 0.999192 28.066514 73.778973 0.705728 0.359502 -1.139314 0.001328 0.072819 0.038844 0.082543 -0.084649 -0.015723 -0.018582 -0.041571 0.174613 -0.119467 0.054579 0.064888 9.747665 9.997162 -3.228954 -3.581054 9.497094 3.552531 9.748740 0.003702 29 O 1.904495 2.110135 9.748102 -0.589161 45.359654 0.62478429E+03 0.15595983E+05 10.116026 7.788935 0.215585 2.095923 0.999043 28.680045 76.847358 0.673854 0.364131 -1.134838 0.019325 -0.040193 -0.032956 0.055453 -0.091256 -0.007450 -0.018856 -0.008498 0.220790 -0.129822 0.051542 0.078280 11.963519 12.157121 -3.646368 -5.168881 11.545742 5.241008 12.187695 0.007743 30 O 4.811051 3.473560 4.818954 -0.560148 36.672578 0.54823725E+03 0.13235463E+05 8.727696 7.249598 0.320185 2.133375 0.999193 28.067260 73.780640 0.705740 0.359493 -1.139324 -0.063735 -0.035220 0.038856 0.082537 0.060323 0.023955 -0.004320 -0.125903 0.174629 -0.119494 0.054593 0.064900 9.747715 6.825672 1.397912 -1.286014 12.668586 -4.877614 9.748889 0.003710 31 O 6.155321 0.594274 6.122138 -0.589138 45.360234 0.62478527E+03 0.15596065E+05 10.116279 7.789057 0.215524 2.095919 0.999045 28.679722 76.847449 0.673832 0.364142 -1.134826 0.025152 0.036802 -0.032916 0.055412 0.049334 0.020022 0.002982 -0.153762 0.220689 -0.129793 0.051547 0.078247 11.963903 8.541016 1.558605 -1.954618 15.162519 -7.097192 12.188172 0.007755 32 O 3.521284 2.429712 1.192990 -0.560101 36.666159 0.54812016E+03 0.13231865E+05 8.726488 7.248661 0.320030 2.133352 0.999191 28.065471 73.772605 0.705813 0.359477 -1.139342 0.062384 -0.037604 0.038875 0.082566 0.024358 -0.008280 0.022942 0.167368 0.174671 -0.119481 0.054543 0.064938 9.746290 12.416602 1.830945 4.866240 7.074875 1.324958 9.747391 0.003743 33 O 5.342683 5.033528 2.496175 -0.588986 45.354749 0.62469551E+03 0.15593259E+05 10.115512 7.788525 0.215323 2.095885 0.999047 28.677702 76.840564 0.673852 0.364144 -1.134824 -0.044498 0.003324 -0.032992 0.055494 0.041902 -0.012546 0.015850 0.162451 0.220721 -0.129844 0.051612 0.078232 11.962926 14.855603 2.087690 7.122935 8.846063 1.855702 12.187110 0.007783 34 O -0.602666 5.903272 8.444918 -0.560091 36.671590 0.54821726E+03 0.13234890E+05 8.727648 7.249552 0.319811 2.133264 0.999192 28.066510 73.778962 0.705728 0.359502 -1.139314 -0.001328 -0.072819 0.038845 0.082543 -0.084649 0.015723 0.018582 -0.041570 0.174613 -0.119467 0.054579 0.064887 9.747664 9.997161 -3.228952 3.581053 9.497092 -3.552530 9.748739 0.003703 35 O 2.563005 5.627802 9.748102 -0.589160 45.359648 0.62478406E+03 0.15595976E+05 10.116024 7.788934 0.215585 2.095923 0.999043 28.680041 76.847342 0.673855 0.364131 -1.134838 -0.019325 0.040193 -0.032956 0.055453 -0.091256 0.007450 0.018856 -0.008498 0.220789 -0.129822 0.051542 0.078280 11.963519 12.157120 -3.646368 5.168881 11.545740 -5.241009 12.187696 0.007742 36 O -0.343551 4.264377 4.818954 -0.560148 36.672586 0.54823744E+03 0.13235469E+05 8.727698 7.249600 0.320184 2.133374 0.999193 28.067262 73.780652 0.705740 0.359493 -1.139324 0.063735 0.035220 0.038856 0.082537 0.060323 -0.023956 0.004320 -0.125903 0.174630 -0.119494 0.054593 0.064900 9.747717 6.825674 1.397912 1.286015 12.668587 4.877614 9.748891 0.003711 37 O -1.687821 7.143663 6.122138 -0.589138 45.360249 0.62478548E+03 0.15596071E+05 10.116282 7.789058 0.215523 2.095919 0.999045 28.679725 76.847464 0.673832 0.364142 -1.134826 -0.025152 -0.036802 -0.032916 0.055411 0.049334 -0.020022 -0.002982 -0.153762 0.220689 -0.129793 0.051547 0.078247 11.963906 8.541019 1.558606 1.954619 15.162523 7.097195 12.188177 0.007755 38 O 0.946217 5.308225 1.192990 -0.560102 36.666179 0.54812062E+03 0.13231879E+05 8.726491 7.248664 0.320030 2.133352 0.999191 28.065475 73.772617 0.705813 0.359477 -1.139342 -0.062384 0.037604 0.038875 0.082566 0.024358 0.008280 -0.022942 0.167368 0.174671 -0.119481 0.054543 0.064938 9.746294 12.416612 1.830944 -4.866241 7.074876 -1.324955 9.747393 0.003744 39 O -0.875183 2.704409 2.496175 -0.588986 45.354724 0.62469523E+03 0.15593250E+05 10.115508 7.788523 0.215324 2.095885 0.999047 28.677696 76.840540 0.673852 0.364144 -1.134824 0.044498 -0.003324 -0.032993 0.055494 0.041902 0.012546 -0.015849 0.162451 0.220721 -0.129844 0.051612 0.078232 11.962919 14.855594 2.087689 -7.122929 8.846061 -1.855701 12.187103 0.007783 40 H -0.238118 0.848852 10.327573 0.391184 0.639435 0.43827570E+01 0.38098399E+02 1.402767 1.368123 -1.511157 2.326994 0.997354 2.563812 7.420061 0.439959 1.601527 -0.651242 -0.013163 0.025968 -0.004900 0.029523 -0.011503 0.003454 -0.006781 -0.008809 -0.018904 -0.009901 -0.007930 0.017831 1.409417 1.200274 -0.039929 0.054039 1.617771 -0.271746 1.410206 0.000164 41 H 4.705618 6.889085 10.327573 0.391183 0.639436 0.43827651E+01 0.38098483E+02 1.402768 1.368124 -1.511157 2.326993 0.997354 2.563814 7.420066 0.439959 1.601526 -0.651242 0.013163 -0.025968 -0.004900 0.029523 -0.011503 -0.003454 0.006781 -0.008809 -0.018904 -0.009901 -0.007930 0.017831 1.409418 1.200275 -0.039929 -0.054039 1.617772 0.271747 1.410207 0.000164 42 H 0.854186 0.218210 0.550427 0.391184 0.639396 0.43824148E+01 0.38094716E+02 1.402723 1.368081 -1.511099 2.327025 0.997353 2.563710 7.419720 0.439960 1.601553 -0.651238 0.029072 0.001583 0.004899 0.029524 -0.001938 0.007604 0.000398 0.024334 -0.018903 -0.009902 -0.007933 0.017835 1.409372 1.547923 0.160808 0.262348 1.270030 0.089070 1.410163 0.000161 43 H 3.613314 7.519727 0.550427 0.391184 0.639396 0.43824162E+01 0.38094727E+02 1.402722 1.368080 -1.511098 2.327025 0.997353 2.563710 7.419717 0.439961 1.601552 -0.651239 -0.029072 -0.001583 0.004899 0.029524 -0.001938 -0.007604 -0.000398 0.024333 -0.018903 -0.009902 -0.007933 0.017835 1.409371 1.547922 0.160808 -0.262348 1.270029 -0.089070 1.410162 0.000161 44 H -3.613314 7.519727 3.075537 0.391336 0.639237 0.43813367E+01 0.38085357E+02 1.402847 1.368203 -1.513135 2.326274 0.997339 2.563683 7.421142 0.439774 1.602233 -0.651129 0.029017 -0.001569 -0.004897 0.029469 0.001948 -0.007587 0.000406 0.024312 -0.018893 -0.009903 -0.007913 0.017816 1.409496 1.548066 -0.160829 -0.262360 1.270155 0.089074 1.410267 0.000161 45 H 8.080814 0.218210 3.075537 0.391337 0.639236 0.43813290E+01 0.38085276E+02 1.402846 1.368202 -1.513134 2.326274 0.997339 2.563681 7.421136 0.439774 1.602233 -0.651129 -0.029017 0.001569 -0.004897 0.029469 0.001948 0.007587 -0.000406 0.024312 -0.018893 -0.009903 -0.007913 0.017816 1.409495 1.548065 -0.160829 0.262360 1.270154 -0.089074 1.410266 0.000161 46 H 4.229382 6.889085 4.176391 0.391219 0.639248 0.43811435E+01 0.38080975E+02 1.402522 1.367895 -1.511064 2.327067 0.997352 2.563417 7.418656 0.439983 1.601583 -0.651234 -0.013162 -0.025955 0.004911 0.029513 0.011505 -0.003441 -0.006770 -0.008819 -0.018890 -0.009903 -0.007920 0.017823 1.409167 1.200093 0.039913 -0.054023 1.617453 -0.271663 1.409955 0.000164 47 H 0.238118 0.848852 4.176391 0.391219 0.639248 0.43811465E+01 0.38081005E+02 1.402522 1.367895 -1.511063 2.327067 0.997352 2.563418 7.418657 0.439983 1.601582 -0.651234 0.013162 0.025955 0.004911 0.029513 0.011505 0.003441 0.006770 -0.008819 -0.018890 -0.009903 -0.007920 0.017823 1.409167 1.200093 0.039913 0.054022 1.617453 0.271662 1.409955 0.000164 48 H 3.851432 7.107295 6.701609 0.391212 0.639265 0.43812855E+01 0.38082447E+02 1.402534 1.367907 -1.511003 2.327090 0.997353 2.563459 7.418755 0.439987 1.601558 -0.651238 -0.015899 -0.024377 -0.004910 0.029515 0.009571 0.004141 0.006366 -0.015516 -0.018889 -0.009901 -0.007921 0.017822 1.409180 1.478562 0.200681 0.208263 1.339009 0.182622 1.409970 0.000166 49 H 0.616068 0.630642 6.701609 0.391212 0.639266 0.43812902E+01 0.38082497E+02 1.402535 1.367907 -1.511004 2.327090 0.997353 2.563460 7.418758 0.439987 1.601557 -0.651238 0.015899 0.024377 -0.004910 0.029515 0.009571 -0.004141 -0.006366 -0.015516 -0.018889 -0.009901 -0.007921 0.017822 1.409181 1.478562 0.200682 -0.208263 1.339009 -0.182622 1.409971 0.000166 50 H 8.318932 0.630642 7.802463 0.391326 0.639342 0.43822955E+01 0.38095972E+02 1.403019 1.368364 -1.513423 2.326110 0.997336 2.564006 7.422424 0.439740 1.602259 -0.651123 -0.015865 0.024342 0.004893 0.029465 -0.009552 -0.004143 0.006364 -0.015524 -0.018895 -0.009900 -0.007911 0.017811 1.409670 1.479109 -0.200796 -0.208361 1.339468 0.182708 1.410434 0.000166 51 H -3.851432 7.107295 7.802463 0.391326 0.639342 0.43822964E+01 0.38095983E+02 1.403020 1.368364 -1.513423 2.326110 0.997336 2.564006 7.422425 0.439740 1.602260 -0.651123 0.015865 -0.024342 0.004893 0.029465 -0.009552 0.004143 -0.006364 -0.015524 -0.018895 -0.009900 -0.007911 0.017811 1.409671 1.479109 -0.200796 0.208361 1.339468 -0.182708 1.410435 0.000166 52 N 0.000000 0.000000 0.000000 -0.682824 26.298052 0.46485122E+03 0.10788121E+05 6.724757 6.318188 0.603545 2.252518 0.994604 28.127256 72.917454 0.819543 0.322035 -1.169013 0.000000 -0.000000 -0.000008 0.000008 -0.027844 -0.000000 0.000000 0.032167 -0.154633 -0.051544 -0.006383 0.057928 6.782001 6.475740 0.935659 -0.000000 7.556214 0.000000 6.314048 0.000247 53 N 0.000000 0.000000 3.625964 -0.683218 26.305406 0.46503540E+03 0.10793384E+05 6.725616 6.319061 0.603696 2.252481 0.994617 28.132788 72.933366 0.819566 0.321996 -1.169057 -0.000000 -0.000000 0.000233 0.000233 0.027899 -0.000000 0.000000 0.031939 -0.154996 -0.051665 -0.006313 0.057979 6.782844 6.476770 -0.936012 -0.000001 7.557097 0.000000 6.314665 0.000247 54 N 0.000000 0.000000 7.252036 -0.683212 26.305659 0.46503928E+03 0.10793522E+05 6.725670 6.319074 0.603548 2.252428 0.994615 28.133115 72.934932 0.819566 0.321995 -1.169055 -0.000000 -0.000000 -0.000239 0.000239 0.000130 0.000000 -0.000000 -0.064269 -0.155012 -0.051671 -0.006300 0.057970 6.782913 8.097763 -0.000330 0.000000 5.936307 -0.000000 6.314669 0.000253 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 2.988666 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= 832 The rms potential error without charges in kcal/mol is= 2.68401 The rms potential error with partial charges in kcal/mol is= 0.52575 The RRMSE value at monopole order= 0.19588 The rms potential error with partial charges and cloud penetration in kcal/mol is= 0.52578 The RRMSE value at monopole order with cloud penetration is= 0.19589 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.51390 The RRMSE value at dipole order= 0.19147 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.49893 The RRMSE value at dipole order with cloud penetration= 0.18589 ****************************************************** 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.