36 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 6.164500 0.000000 0.000000 }, { 2.323167 9.802468 0.000000 }, { 2.142124 4.476484 12.558002 }] Nd 6.959985 6.912882 2.469657 1.934801 Nd 3.669828 7.366115 10.088471 1.934806 H 2.163047 0.579706 0.336554 0.114232 H 6.432960 6.023439 7.902751 0.104566 H 8.466744 13.699246 12.221448 0.114234 H 4.196831 8.255513 4.655251 0.104563 C 3.838131 8.171945 1.764399 0.604254 C 3.048905 9.078505 0.856456 0.082316 C 1.274316 0.353102 0.182091 0.090711 C 7.674188 5.739790 5.536823 0.561446 C 6.425294 6.480455 5.939935 0.105278 C 5.963353 6.494394 7.252246 0.082422 C 1.633455 4.467332 0.424460 0.505338 C 6.791660 6.107007 10.793603 0.604263 C 7.580886 5.200447 11.701546 0.082319 C 9.355475 13.925850 12.375911 0.090713 C 2.955603 8.539162 7.021179 0.561448 C 4.204497 7.798497 6.618067 0.105288 C 4.666438 7.784558 5.305756 0.082413 C 8.996336 9.811620 12.133542 0.505328 N 7.924025 8.731478 0.683155 -0.277823 N 5.764884 7.115627 4.955388 -0.329229 N 2.705766 5.547474 11.874847 -0.277818 N 4.864907 7.163325 7.602614 -0.329230 O 3.222975 7.240114 2.318207 -0.594381 O 5.070928 8.390106 1.878677 -0.630469 O 1.810256 5.762899 4.317441 -0.643799 O 2.173852 5.156496 6.422162 -0.546598 O 1.787977 4.799922 1.618726 -0.554530 O 4.319421 7.981147 12.404794 -0.608529 O 7.406816 7.038838 10.239795 -0.594394 O 5.558863 5.888846 10.679325 -0.630484 O 8.819535 8.516053 8.240561 -0.643804 O 8.455939 9.122456 6.135840 -0.546613 O 8.841814 9.479030 10.939276 -0.554519 O 6.310370 6.297805 0.153208 -0.608516 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 Nd 6.959985 6.912882 2.469657 1.934801 170.157804 0.43334327E+04 0.16178711E+06 20.165856 17.748321 2.711427 2.454839 0.999019 90.810326 227.936945 0.601839 0.272592 -1.323781 0.014209 -0.057179 0.012142 0.060156 0.118707 0.121162 0.073458 -0.096775 -0.807175 -0.309203 0.016404 0.292799 22.717262 22.442916 -0.831924 -2.206557 16.494257 0.375982 29.214615 0.000076 2 Nd 3.669828 7.366115 10.088471 1.934806 170.158147 0.43334868E+04 0.16178969E+06 20.165899 17.748455 2.711152 2.454757 0.999017 90.810585 227.938237 0.601836 0.272593 -1.323779 -0.014197 0.057144 -0.012168 0.060126 0.118657 0.121274 0.073403 -0.096589 -0.807088 -0.309223 0.016497 0.292726 22.717211 22.442643 -0.832038 -2.206311 16.495022 0.376852 29.213967 0.000069 3 H 2.163047 0.579706 0.336554 0.114232 1.236765 0.87184616E+01 0.87609724E+02 1.914048 1.731774 -1.288825 2.276923 0.994575 3.631230 10.345908 0.472519 1.289953 -0.706240 0.040932 0.016621 0.011791 0.045724 0.006977 0.007097 0.003039 0.012895 -0.017537 -0.008673 -0.006576 0.015248 2.023865 2.859784 0.243793 0.106616 1.695802 -0.081167 1.516010 0.000002 4 H 6.432960 6.023439 7.902751 0.104566 1.347271 0.10035543E+02 0.10493544E+03 2.058911 1.884034 -1.386147 2.222135 0.992965 3.884996 11.461778 0.441628 1.326380 -0.698128 0.018924 -0.023012 0.030504 0.042640 -0.000845 0.007045 -0.012202 -0.015392 0.017260 -0.014126 -0.004497 0.018623 2.145574 2.030631 -0.346064 0.467814 1.810196 -0.448018 2.595895 0.000003 5 H 8.466744 13.699246 12.221448 0.114234 1.236759 0.87183963E+01 0.87608916E+02 1.914044 1.731770 -1.288819 2.276927 0.994575 3.631210 10.345847 0.472519 1.289956 -0.706239 -0.040932 -0.016622 -0.011791 0.045724 0.006977 0.007097 0.003039 0.012895 -0.017536 -0.008672 -0.006576 0.015248 2.023861 2.859779 0.243793 0.106617 1.695798 -0.081166 1.516007 0.000002 6 H 4.196831 8.255513 4.655251 0.104563 1.347308 0.10035898E+02 0.10494000E+03 2.058938 1.884058 -1.386193 2.222109 0.992964 3.885065 11.461994 0.441629 1.326366 -0.698131 -0.018925 0.023013 -0.030502 0.042640 -0.000846 0.007044 -0.012202 -0.015393 0.017260 -0.014126 -0.004497 0.018623 2.145601 2.030661 -0.346071 0.467822 1.810216 -0.448023 2.595926 0.000003 7 C 3.838131 8.171945 1.764399 0.604254 24.068623 0.24431426E+03 0.50302590E+04 7.652484 5.544781 0.004391 2.063504 0.999319 22.099362 61.716085 0.630396 0.471901 -1.019720 0.056619 -0.047980 0.038807 0.083748 -0.008505 -0.019751 0.091426 -0.092794 0.182679 -0.080113 -0.054502 0.134615 9.110220 11.760105 0.031478 1.305082 8.093503 -3.383949 7.477053 0.000003 8 C 3.048905 9.078505 0.856456 0.082316 33.168588 0.37476334E+03 0.84143257E+04 8.938380 6.436412 0.199084 2.088593 0.999030 25.311615 69.071898 0.658085 0.414536 -1.074942 -0.054658 0.006100 -0.035902 0.065679 -0.018522 -0.011379 0.080832 -0.020386 0.064848 -0.071962 -0.023826 0.095788 10.899057 12.142031 -0.659442 2.706099 11.355996 -5.336063 9.199143 0.000004 9 C 1.274316 0.353102 0.182091 0.090711 27.612606 0.31747328E+03 0.69196924E+04 8.033389 6.014138 -0.002953 2.028885 0.999205 25.479556 71.201423 0.657742 0.427239 -1.054333 -0.034190 0.040185 -0.024323 0.058098 -0.023448 -0.016358 0.091334 -0.026847 0.055147 -0.080987 -0.027871 0.108859 9.361061 10.967452 0.484674 1.532725 9.706143 -3.887908 7.409589 0.000006 10 C 7.674188 5.739790 5.536823 0.561446 24.294078 0.26726290E+03 0.56336540E+04 7.711573 5.813574 -0.229971 1.972911 0.998941 23.110169 65.529592 0.612739 0.474219 -1.017388 0.066562 -0.051234 -0.046471 0.095994 0.076243 -0.009311 0.042196 -0.067887 -0.218065 -0.096241 -0.028354 0.124595 8.846990 9.632882 -2.693600 -0.933213 5.865802 -0.299055 11.042284 0.000001 11 C 6.425294 6.480455 5.939935 0.105278 33.143829 0.40728233E+03 0.94266732E+04 9.229782 6.913242 -0.191001 1.960394 0.999160 26.436822 75.578696 0.601373 0.440047 -1.048901 -0.060324 0.047755 -0.018004 0.079017 0.059436 0.027437 0.022952 -0.067440 -0.157024 -0.065690 -0.036203 0.101893 10.863221 13.533469 -4.190259 -2.659106 6.815348 0.322836 12.240846 -0.000000 12 C 5.963353 6.494394 7.252246 0.082422 27.731067 0.34121815E+03 0.76363479E+04 8.265085 6.377506 -0.255358 1.942960 0.998080 26.740442 77.821797 0.612282 0.446993 -1.033778 -0.043996 0.033887 0.007212 0.056000 0.071961 0.044803 0.004460 -0.091630 -0.183344 -0.096885 -0.022732 0.119617 9.368892 10.660568 -3.093401 -1.210110 5.990028 -0.534603 11.456080 0.000003 13 C 1.633455 4.467332 0.424460 0.505338 23.827878 0.26830189E+03 0.56200923E+04 7.392812 5.697244 0.121901 2.083450 0.999404 22.906712 63.231274 0.644539 0.453667 -1.036216 0.099469 -0.089562 0.079153 0.155501 0.108435 -0.037962 -0.050473 0.069576 -0.229748 -0.103165 -0.064061 0.167226 8.354011 5.757554 -2.202794 0.325144 9.565426 3.211910 9.739053 0.000003 14 C 6.791660 6.107007 10.793603 0.604263 24.068267 0.24431068E+03 0.50301636E+04 7.652407 5.544740 0.004369 2.063501 0.999319 22.099132 61.715172 0.630399 0.471901 -1.019721 -0.056618 0.047976 -0.038815 0.083749 -0.008505 -0.019750 0.091426 -0.092791 0.182682 -0.080112 -0.054503 0.134614 9.110117 11.759966 0.031465 1.305063 8.093423 -3.383907 7.476961 0.000004 15 C 7.580886 5.200447 11.701546 0.082319 33.168385 0.37476134E+03 0.84142684E+04 8.938347 6.436398 0.199120 2.088606 0.999030 25.311516 69.071544 0.658085 0.414536 -1.074941 0.054661 -0.006101 0.035898 0.065679 -0.018520 -0.011381 0.080829 -0.020383 0.064850 -0.071959 -0.023826 0.095784 10.899008 12.141996 -0.659431 2.706086 11.355948 -5.336021 9.199079 0.000004 16 C 9.355475 13.925850 12.375911 0.090713 27.612508 0.31747180E+03 0.69196520E+04 8.033370 6.014124 -0.002964 2.028883 0.999204 25.479494 71.201198 0.657743 0.427239 -1.054333 0.034190 -0.040189 0.024321 0.058100 -0.023446 -0.016359 0.091334 -0.026850 0.055141 -0.080986 -0.027872 0.108858 9.361039 10.967448 0.484672 1.532736 9.706098 -3.887877 7.409571 0.000006 17 C 2.955603 8.539162 7.021179 0.561448 24.293997 0.26726166E+03 0.56336227E+04 7.711561 5.813563 -0.229986 1.972907 0.998942 23.110148 65.529558 0.612739 0.474219 -1.017388 -0.066559 0.051233 0.046468 0.095991 0.076240 -0.009308 0.042192 -0.067888 -0.218076 -0.096238 -0.028356 0.124594 8.846980 9.632906 -2.693605 -0.933244 5.865787 -0.299012 11.042245 0.000001 18 C 4.204497 7.798497 6.618067 0.105288 33.143533 0.40727709E+03 0.94265217E+04 9.229728 6.913197 -0.191043 1.960384 0.999160 26.436662 75.578121 0.601375 0.440047 -1.048901 0.060322 -0.047754 0.018008 0.079016 0.059443 0.027434 0.022952 -0.067445 -0.157025 -0.065689 -0.036210 0.101899 10.863163 13.533436 -4.190257 -2.659079 6.815319 0.322847 12.240735 -0.000001 19 C 4.666438 7.784558 5.305756 0.082413 27.731390 0.34122246E+03 0.76364677E+04 8.265141 6.377541 -0.255278 1.942980 0.998081 26.740647 77.822492 0.612281 0.446992 -1.033779 0.043997 -0.033887 -0.007208 0.056001 0.071955 0.044803 0.004459 -0.091631 -0.183351 -0.096884 -0.022729 0.119613 9.368961 10.660691 -3.093439 -1.210141 5.990058 -0.534587 11.456135 0.000003 20 C 8.996336 9.811620 12.133542 0.505328 23.828000 0.26830434E+03 0.56201558E+04 7.392826 5.697263 0.121958 2.083467 0.999404 22.906830 63.231639 0.644539 0.453666 -1.036217 -0.099466 0.089557 -0.079156 0.155498 0.108433 -0.037962 -0.050472 0.069570 -0.229744 -0.103162 -0.064061 0.167223 8.354021 5.757586 -2.202836 0.325124 9.565482 3.211893 9.738994 0.000004 21 N 7.924025 8.731478 0.683155 -0.277823 39.151229 0.52133943E+03 0.12536309E+05 9.472054 7.295049 0.345601 2.112596 0.999666 28.288478 76.332492 0.665411 0.382796 -1.111956 0.075815 0.146625 -0.139879 0.216364 -0.074277 0.043280 0.114881 0.088377 0.041329 -0.172759 0.069103 0.103656 11.045098 14.580763 -0.617320 3.523734 9.628658 -3.597867 8.925873 0.000003 22 N 5.764884 7.115627 4.955388 -0.329229 40.611003 0.57684078E+03 0.14282491E+05 9.760888 7.707275 0.357212 2.095929 0.999673 29.911725 82.964613 0.640591 0.386169 -1.105147 -0.092295 0.004893 0.226454 0.244589 0.013842 0.080714 0.004468 -0.041489 -0.482514 -0.187225 0.077224 0.110001 11.049467 14.547638 -4.794425 -0.259872 7.595038 -0.610427 11.005724 0.000004 23 N 2.705766 5.547474 11.874847 -0.277818 39.150647 0.52133071E+03 0.12536046E+05 9.471965 7.294991 0.345516 2.112573 0.999665 28.288248 76.331697 0.665413 0.382796 -1.111956 -0.075812 -0.146625 0.139864 0.216352 -0.074276 0.043273 0.114869 0.088367 0.041347 -0.172744 0.069094 0.103651 11.044986 14.580609 -0.617280 3.523669 9.628620 -3.597837 8.925729 0.000003 24 N 4.864907 7.163325 7.602614 -0.329230 40.611820 0.57685689E+03 0.14283001E+05 9.761045 7.707406 0.357480 2.096007 0.999673 29.912100 82.966189 0.640582 0.386171 -1.105144 0.092296 -0.004892 -0.226460 0.244595 0.013848 0.080734 0.004475 -0.041499 -0.482605 -0.187263 0.077236 0.110027 11.049628 14.547850 -4.794522 -0.259750 7.595175 -0.610456 11.005859 0.000004 25 O 3.222975 7.240114 2.318207 -0.594381 41.268441 0.61376888E+03 0.15280885E+05 9.585577 7.785918 0.194423 2.096353 0.997097 28.765066 77.434225 0.664227 0.370379 -1.127962 0.068714 -0.032543 0.002897 0.076086 0.050260 -0.057459 0.028656 -0.103031 0.083899 -0.114711 0.052854 0.061857 10.889530 11.718741 4.146829 -2.088788 11.033409 -3.705565 9.916441 0.000004 26 O 5.070928 8.390106 1.878677 -0.630469 39.926731 0.56019434E+03 0.13623372E+05 9.306556 7.362777 0.256868 2.118250 0.995251 28.663881 76.100087 0.694040 0.362891 -1.134470 -0.060112 0.014530 -0.009898 0.062630 0.012198 -0.021109 0.074664 0.042315 0.010858 -0.090315 0.022601 0.067715 10.816727 18.378273 -0.088181 0.851206 6.841017 -0.946423 7.230891 0.000007 27 O 1.810256 5.762899 4.317441 -0.643799 44.587917 0.63436266E+03 0.15960694E+05 10.122407 7.922999 0.073108 2.042322 0.996071 29.805995 81.260892 0.656023 0.371085 -1.124865 0.069641 -0.073840 0.068106 0.122231 0.059917 -0.025526 0.001285 -0.053294 0.150129 -0.094018 0.032793 0.061224 11.816191 8.353830 -0.292270 -2.951388 6.601463 0.036767 20.493281 0.000006 28 O 2.173852 5.156496 6.422162 -0.546598 28.383572 0.43948897E+03 0.10047595E+05 7.237070 6.390852 0.706261 2.257210 0.999079 27.580551 70.738539 0.768761 0.348498 -1.147284 0.000280 -0.009569 -0.064820 0.065523 0.064035 0.074154 -0.028558 -0.068315 -0.074647 -0.123100 0.035457 0.087643 7.641584 7.905609 -1.732271 2.502556 6.511818 -1.902705 8.507325 0.000012 29 O 1.787977 4.799922 1.618726 -0.554530 34.000312 0.48634104E+03 0.11403104E+05 8.290151 6.805956 0.332415 2.148406 0.998063 27.561558 71.571838 0.731401 0.357165 -1.140340 0.065363 -0.073593 -0.021860 0.100827 0.074694 -0.025138 0.044015 -0.001138 0.095921 -0.107879 0.040265 0.067615 9.316822 5.518305 0.065646 0.578585 8.670415 4.524040 13.761745 0.000011 30 O 4.319421 7.981147 12.404794 -0.608529 37.441911 0.54028368E+03 0.12988552E+05 8.808475 7.154784 0.518119 2.190946 0.999126 28.407282 74.379934 0.717075 0.355306 -1.143311 0.022291 0.030135 0.104193 0.110730 0.039225 -0.061398 0.037365 -0.013487 -0.081057 -0.098087 0.040001 0.058086 10.115609 7.415239 -2.976068 -1.659783 13.799937 4.954330 9.131650 0.000003 31 O 7.406816 7.038838 10.239795 -0.594394 41.268161 0.61376678E+03 0.15280790E+05 9.585440 7.785832 0.194510 2.096369 0.997097 28.765218 77.434045 0.664241 0.370372 -1.127969 -0.068726 0.032539 -0.002904 0.076095 0.050244 -0.057436 0.028663 -0.103064 0.083926 -0.114700 0.052825 0.061874 10.889354 11.718490 4.146744 -2.088636 11.033257 -3.705504 9.916315 0.000004 32 O 5.558863 5.888846 10.679325 -0.630484 39.926440 0.56019193E+03 0.13623286E+05 9.306445 7.362710 0.256218 2.118038 0.995238 28.664124 76.100426 0.694051 0.362886 -1.134475 0.060120 -0.014542 0.009890 0.062639 0.012206 -0.021115 0.074666 0.042303 0.010843 -0.090320 0.022603 0.067717 10.816579 18.377997 -0.088237 0.851081 6.840970 -0.946390 7.230768 0.000007 33 O 8.819535 8.516053 8.240561 -0.643804 44.588461 0.63437098E+03 0.15960952E+05 10.122490 7.923052 0.073058 2.042305 0.996074 29.806135 81.261344 0.656021 0.371085 -1.124865 -0.069632 0.073847 -0.068115 0.122235 0.059926 -0.025521 0.001307 -0.053246 0.150118 -0.094016 0.032808 0.061208 11.816309 8.353927 -0.292243 -2.951515 6.601456 0.036882 20.493545 0.000007 34 O 8.455939 9.122456 6.135840 -0.546613 28.384188 0.43950217E+03 0.10047974E+05 7.237175 6.390950 0.706244 2.257198 0.999079 27.580891 70.739727 0.768754 0.348499 -1.147284 -0.000280 0.009573 0.064828 0.065532 0.064031 0.074151 -0.028560 -0.068312 -0.074660 -0.123095 0.035456 0.087639 7.641691 7.905735 -1.732292 2.502593 6.511892 -1.902711 8.507446 0.000012 35 O 8.841814 9.479030 10.939276 -0.554519 33.999654 0.48633181E+03 0.11402840E+05 8.290070 6.805912 0.332377 2.148405 0.998064 27.561242 71.570990 0.731399 0.357167 -1.140337 -0.065358 0.073583 0.021866 0.100818 0.074677 -0.025135 0.044005 -0.001165 0.095882 -0.107854 0.040251 0.067602 9.316713 5.518270 0.065578 0.578541 8.670398 4.523948 13.761472 0.000011 36 O 6.310370 6.297805 0.153208 -0.608516 37.442336 0.54029132E+03 0.12988783E+05 8.808553 7.154847 0.517839 2.190851 0.999127 28.407420 74.380464 0.717070 0.355307 -1.143309 -0.022286 -0.030129 -0.104186 0.110721 0.039232 -0.061403 0.037375 -0.013518 -0.081094 -0.098105 0.040018 0.058087 10.115700 7.415374 -2.976176 -1.659862 13.800153 4.954324 9.131573 0.000003 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 0.000300 The total net atomic charge of the unit cell is 0.000003 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= 47300 The rms potential error without charges in kcal/mol is= 11.15526 The rms potential error with partial charges in kcal/mol is= 1.44426 The RRMSE value at monopole order= 0.12947 The rms potential error with partial charges and cloud penetration in kcal/mol is= 1.44398 The RRMSE value at monopole order with cloud penetration is= 0.12944 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.72452 The RRMSE value at dipole order= 0.06495 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.71136 The RRMSE value at dipole order with cloud penetration= 0.06377 ****************************************************** 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.