128 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 12.827300 0.000000 0.000000 }, { 0.000000 14.464900 0.000000 }, { -3.379418 -7.232416 13.904272 }] Nd 4.436270 4.139505 5.013463 2.055781 Nd -1.402072 -3.093008 8.890948 2.055955 Nd 5.011612 3.092979 8.890809 2.055781 Nd 10.849920 10.325420 5.013463 2.055918 H 6.574509 1.212162 1.560059 0.123569 H 4.421971 -6.522190 13.556665 0.122778 H 4.790525 -2.553024 12.800273 0.117779 H 7.109650 5.139381 0.920463 0.121290 H 5.575452 -3.934425 11.206843 0.072375 H 5.050066 6.692932 9.510522 0.139578 H 7.474571 -4.596921 9.963801 0.129646 H 7.262470 7.996212 6.434897 0.125217 H 9.287023 -6.020261 12.344213 0.124546 H 11.439561 0.710227 0.347607 0.121023 H 11.071007 4.679398 1.103999 0.117966 H 8.751882 -2.093039 12.983809 0.121115 H 10.286080 3.298004 2.697429 0.072375 H 10.811466 -0.539530 4.393750 0.139231 H 8.386961 2.635514 3.940471 0.129045 H 8.599062 0.763765 7.469375 0.124196 H 2.873373 6.020322 12.344213 0.123567 H 5.025911 13.754674 0.347607 0.122777 H 4.657357 9.785508 1.103999 0.117779 H 2.338232 2.093103 12.983809 0.121290 H 3.872430 11.166909 2.697429 0.072375 H 4.397816 0.539552 4.393750 0.139577 H 1.973311 11.829405 3.940471 0.129648 H 2.185412 -0.763728 7.469375 0.125217 H 0.160859 13.252745 1.560059 0.124545 H -1.991679 6.522257 13.556665 0.121020 H -1.623125 2.553086 12.800273 0.117965 H 0.696000 9.325523 0.920463 0.121115 H -0.838198 3.934480 11.206843 0.072375 H -1.363584 7.772014 9.510522 0.139227 H 1.060921 4.596970 9.963801 0.129046 H 0.848820 6.468719 6.434897 0.124197 C 5.823284 3.546800 2.608441 0.587341 C 6.677240 3.225676 1.395989 -0.013670 C 6.909446 1.900690 1.031697 -0.098619 C 4.255558 -5.636938 13.787476 -0.120930 C 4.738965 -4.573770 12.975467 0.072332 C 4.501558 -3.248784 13.345320 -0.153446 C 7.206203 4.258468 0.634035 -0.104972 C 5.408291 -4.808104 11.704616 0.074683 C 5.509855 6.123009 6.932670 0.648306 C 6.069086 7.173163 7.814201 -0.017296 C 5.644678 7.306243 9.143449 -0.183332 C 6.131567 8.378094 9.910965 0.224351 C 7.108669 9.205485 9.421535 -0.189916 C 7.548263 9.046368 8.108971 -0.005644 C 6.998727 8.062753 7.324770 -0.127733 C 8.620232 9.970674 7.572267 0.666032 C 10.038248 -3.685629 11.295831 0.588609 C 9.184292 -4.006747 12.508283 -0.013549 C 8.952086 -5.331731 12.872575 -0.101068 C 11.605974 1.595479 0.116796 -0.117288 C 11.122567 2.658651 0.928805 0.071240 C 11.359974 3.983635 0.558952 -0.154258 C 8.655329 -2.973951 13.270237 -0.104483 C 10.453241 2.424323 2.199656 0.073257 C 10.351677 -1.109441 6.971602 0.651642 C 9.792446 -0.059291 6.090071 -0.018726 C 10.216854 0.073783 4.760823 -0.183118 C 9.729965 1.145630 3.993307 0.224494 C 8.752863 1.973023 4.482737 -0.189918 C 8.313269 1.813913 5.795301 -0.005517 C 8.862805 0.830301 6.579502 -0.126065 C 7.241300 2.738221 6.332005 0.666181 C 3.624598 3.685684 11.295831 0.587342 C 2.770642 4.006808 12.508283 -0.013671 C 2.538436 5.331794 12.872575 -0.098620 C 5.192324 12.869422 0.116796 -0.120931 C 4.708917 11.806254 0.928805 0.072334 C 4.946324 10.481268 0.558952 -0.153445 C 2.241679 2.974016 13.270237 -0.104972 C 4.039591 12.040588 2.199656 0.074683 C 3.938027 1.109475 6.971602 0.648307 C 3.378796 0.059321 6.090071 -0.017299 C 3.803204 -0.073759 4.760823 -0.183337 C 3.316315 -1.145610 3.993307 0.224350 C 2.339213 -1.973001 4.482737 -0.189914 C 1.899619 -1.813884 5.795301 -0.005639 C 2.449155 -0.830269 6.579502 -0.127735 C 0.827650 -2.738190 6.332005 0.666019 C -0.590366 10.918113 2.608441 0.588604 C 0.263590 11.239231 1.395989 -0.013541 C 0.495796 12.564215 1.031697 -0.101071 C -2.158092 5.637005 13.787476 -0.117291 C -1.674685 4.573833 12.975467 0.071234 C -1.912092 3.248849 13.345320 -0.154259 C 0.792553 10.206435 0.634035 -0.104486 C -1.005359 4.808161 11.704616 0.073261 C -0.903795 8.341925 6.932670 0.651634 C -0.344564 7.291775 7.814201 -0.018727 C -0.768972 7.158701 9.143449 -0.183124 C -0.282083 6.086854 9.910965 0.224497 C 0.695019 5.259461 9.421535 -0.189916 C 1.134613 5.418571 8.108971 -0.005516 C 0.585077 6.402183 7.324770 -0.126064 C 2.206582 4.494263 7.572267 0.666181 N 5.578955 8.489477 11.234652 -0.281787 N 10.282577 1.257006 2.669620 -0.279751 N 3.868927 -1.256993 2.669620 -0.281787 N -0.834695 5.975478 11.234652 -0.279760 O 5.711930 4.731476 2.950487 -0.644876 O 5.271948 2.597904 3.219673 -0.652475 O 5.476029 6.286460 5.710206 -0.587175 O 5.060616 5.048268 7.472156 -0.765955 O 8.911679 9.799985 6.352028 -0.707709 O 9.142762 -3.668278 8.362029 -0.625682 O -2.677698 -2.500954 10.953785 -0.644811 O -2.237716 -4.634528 10.684599 -0.653608 O 10.385503 -0.945984 8.194066 -0.588219 O 10.800916 -2.184184 6.432116 -0.767202 O 6.949853 2.567538 7.552244 -0.707309 O 6.718770 3.564165 5.542243 -0.625782 O 3.735952 2.501008 10.953785 -0.644876 O 4.175934 4.634580 10.684599 -0.652478 O 3.971853 0.946024 8.194066 -0.587176 O 4.387266 2.184216 6.432116 -0.765956 O 0.536203 -2.567501 7.552244 -0.707716 O 0.305120 10.900762 5.542243 -0.625673 O -0.701720 9.733438 2.950487 -0.644813 O 11.685598 11.867012 3.219673 -0.653600 O -0.937621 8.178468 5.710206 -0.588194 O -1.353034 9.416668 7.472156 -0.767230 O 2.498029 4.664946 6.352028 -0.707308 O 2.729112 3.668319 8.362029 -0.625780 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 4.436270 4.139505 5.013463 2.055781 134.535500 0.32360164E+04 0.11236913E+06 17.236891 15.145276 2.626337 2.473638 0.999823 85.675431 207.753625 0.663582 0.265812 -1.331438 0.018458 -0.009052 0.017887 0.027250 -0.033366 0.128822 -0.070561 0.050961 -0.286130 -0.176496 0.005810 0.170686 20.086493 19.217535 -2.883013 -5.454983 17.835347 5.715468 23.206597 -0.000006 2 Nd -1.402072 -3.093008 8.890948 2.055955 134.551617 0.32365525E+04 0.11239319E+06 17.239395 15.147657 2.626113 2.473753 0.999826 85.668912 207.747585 0.663452 0.265852 -1.331379 -0.018537 -0.006194 -0.017220 0.026049 0.033704 0.127542 0.070316 0.053138 -0.286505 -0.175343 0.005000 0.170343 20.089063 19.218520 2.882822 -5.455876 17.838232 -5.716087 23.210438 -0.000001 3 Nd 5.011612 3.092979 8.890809 2.055781 134.535648 0.32360206E+04 0.11236932E+06 17.236905 15.145287 2.626336 2.473638 0.999823 85.675458 207.753733 0.663582 0.265812 -1.331438 -0.018458 0.009050 -0.017887 0.027249 -0.033368 0.128823 -0.070562 0.050962 -0.286129 -0.176496 0.005809 0.170688 20.086512 19.217550 -2.883014 -5.454992 17.835361 5.715484 23.206624 -0.000003 4 Nd 10.849920 10.325420 5.013463 2.055918 134.562374 0.32368742E+04 0.11240726E+06 17.240415 15.148506 2.625761 2.473651 0.999825 85.670789 207.755481 0.663426 0.265855 -1.331374 0.018543 0.006198 0.017328 0.026125 0.033766 0.127578 0.070239 0.053138 -0.286260 -0.175271 0.004905 0.170367 20.090385 19.220034 2.882927 -5.455866 17.840194 -5.716937 23.210928 -0.000003 5 H 6.574509 1.212162 1.560059 0.123569 1.065504 0.78230731E+01 0.76539934E+02 1.743300 1.652887 -0.978074 2.426764 0.998088 3.435591 9.670539 0.478030 1.309605 -0.703310 -0.013045 -0.030157 0.023154 0.040196 -0.001532 -0.005509 -0.005231 -0.021623 -0.002448 -0.013451 0.000265 0.013186 1.772802 1.612100 0.298515 -0.261337 1.893247 -0.286070 1.813059 -0.000003 6 H 4.421971 -6.522190 13.556665 0.122778 1.171748 0.89176150E+01 0.90004454E+02 1.840979 1.752825 -1.127762 2.352540 0.996329 3.568550 10.147604 0.469712 1.291991 -0.706855 0.006399 -0.037025 -0.004394 0.037830 -0.000400 -0.001685 -0.005666 -0.021859 -0.023627 -0.010157 -0.006044 0.016201 1.854300 1.580976 -0.026662 -0.109274 2.292993 0.281935 1.688932 -0.000005 7 H 4.790525 -2.553024 12.800273 0.117779 1.122327 0.81736506E+01 0.79272442E+02 1.674033 1.589805 -0.889142 2.458983 0.998968 3.227313 8.480342 0.544624 1.159585 -0.739470 0.008469 0.032403 -0.018757 0.038386 0.000821 -0.008153 -0.002492 -0.029424 -0.000361 -0.018309 0.002958 0.015351 1.699559 1.455938 0.121286 -0.196677 1.894185 -0.331260 1.748552 0.000003 8 H 7.109650 5.139381 0.920463 0.121290 1.106250 0.79047329E+01 0.75928478E+02 1.649668 1.555530 -0.902019 2.455776 0.998949 3.182057 8.286445 0.555505 1.147892 -0.742296 -0.002194 0.038766 0.013177 0.041003 0.003796 -0.007447 -0.000069 -0.028148 -0.008289 -0.017018 0.000995 0.016023 1.689024 1.377657 -0.137057 -0.111674 2.159132 0.241362 1.530282 0.000003 9 H 5.575452 -3.934425 11.206843 0.072375 1.661549 0.14477386E+02 0.16189402E+03 2.165626 2.102096 -1.266038 2.238952 0.995974 4.000213 11.266996 0.478541 1.144580 -0.742281 0.000174 0.036029 -0.017849 0.040208 -0.001622 -0.002635 -0.002928 -0.017687 0.005314 -0.010574 0.001435 0.009139 2.178625 1.845488 0.067784 -0.299100 2.374902 -0.293875 2.315485 0.000001 10 H 5.050066 6.692932 9.510522 0.139578 1.059504 0.75904417E+01 0.74740116E+02 1.817923 1.686288 -1.399297 2.235406 0.993000 3.731131 11.026855 0.442784 1.404843 -0.681509 -0.026138 -0.023686 0.015820 0.038659 0.008934 -0.002385 -0.001585 0.009467 -0.000537 -0.010022 -0.000914 0.010936 1.883053 1.908533 0.557804 -0.253298 2.036943 -0.139099 1.703682 -0.000003 11 H 7.474571 -4.596921 9.963801 0.129646 1.095784 0.82397222E+01 0.82249527E+02 1.808607 1.717869 -1.363174 2.242082 0.993246 3.734643 10.866813 0.456863 1.343071 -0.693954 0.018572 0.023942 0.018225 0.035359 0.007146 0.002768 0.004512 -0.010297 0.000480 -0.008910 -0.002333 0.011243 1.845002 1.774280 0.329786 0.121483 1.795769 0.351099 1.964955 -0.000000 12 H 7.262470 7.996212 6.434897 0.125217 1.138971 0.85983938E+01 0.85280739E+02 1.748555 1.673960 -1.166575 2.332695 0.996470 3.432256 9.415069 0.505322 1.222093 -0.722758 0.009541 -0.002175 -0.037976 0.039217 -0.000732 -0.004647 0.004675 -0.005353 0.032740 -0.009227 -0.004139 0.013367 1.764815 1.592131 0.150245 -0.215964 1.559957 0.080897 2.142357 -0.000003 13 H 9.287023 -6.020261 12.344213 0.124546 1.063727 0.78072738E+01 0.76340629E+02 1.740679 1.650668 -0.971720 2.429268 0.998139 3.431804 9.654518 0.478628 1.308734 -0.703484 0.012673 -0.029728 -0.023422 0.039912 0.001535 -0.005655 0.004960 -0.021671 -0.002862 -0.013523 0.000447 0.013076 1.770036 1.609816 -0.297609 -0.260514 1.890143 0.285079 1.810148 -0.000003 14 H 11.439561 0.710227 0.347607 0.121023 1.176458 0.89555965E+01 0.90425221E+02 1.840285 1.752071 -1.108308 2.359408 0.996581 3.574247 10.144394 0.471923 1.285405 -0.708218 -0.005997 -0.037755 0.004534 0.038496 0.000992 -0.001862 0.005536 -0.021855 -0.023829 -0.010417 -0.005766 0.016183 1.853606 1.580225 0.026820 -0.109169 2.292507 -0.281980 1.688086 -0.000005 15 H 11.071007 4.679398 1.103999 0.117966 1.119185 0.81445877E+01 0.78907938E+02 1.669626 1.585969 -0.880990 2.462294 0.999029 3.223381 8.461260 0.545887 1.158115 -0.739820 -0.007975 0.032235 0.018437 0.037982 -0.000872 -0.008299 0.002712 -0.029669 -0.000143 -0.018539 0.003002 0.015537 1.694950 1.452493 -0.120653 -0.195762 1.888630 0.329644 1.743727 0.000003 16 H 8.751882 -2.093039 12.983809 0.121115 1.109752 0.79353763E+01 0.76302507E+02 1.653738 1.558987 -0.909138 2.452589 0.998890 3.186462 8.304357 0.554608 1.148547 -0.742133 0.001983 0.038887 -0.013256 0.041132 -0.003733 -0.007497 0.000126 -0.028619 -0.007665 -0.017263 0.001128 0.016135 1.693352 1.380532 0.137696 -0.112132 2.165750 -0.242532 1.533776 0.000003 17 H 10.286080 3.298004 2.697429 0.072375 1.660388 0.14464067E+02 0.16170259E+03 2.164364 2.100931 -1.259431 2.241755 0.995900 3.998537 11.259597 0.478757 1.144364 -0.742341 -0.000309 0.035892 0.017572 0.039963 0.001708 -0.002612 0.003176 -0.018101 0.005567 -0.010824 0.001356 0.009469 2.177347 1.844568 -0.067714 -0.298849 2.373368 0.293664 2.314104 0.000001 18 H 10.811466 -0.539530 4.393750 0.139231 1.055900 0.75590900E+01 0.74352583E+02 1.813985 1.683015 -1.394245 2.238080 0.993119 3.724339 11.000060 0.443141 1.405199 -0.681482 0.026089 -0.024134 -0.016164 0.039043 -0.008705 -0.002312 0.001448 0.009429 -0.000956 -0.009741 -0.000991 0.010732 1.878790 1.904145 -0.555642 -0.252313 2.032068 0.138515 1.700158 -0.000003 19 H 8.386961 2.635514 3.940471 0.129045 1.097060 0.82534499E+01 0.82440355E+02 1.811947 1.720830 -1.366192 2.240940 0.993149 3.739285 10.892287 0.455753 1.345463 -0.693481 -0.018905 0.024231 -0.018531 0.035888 -0.006785 0.002745 -0.004363 -0.010554 0.000191 -0.008669 -0.002306 0.010975 1.848508 1.777598 -0.330833 0.121850 1.799110 -0.352123 1.968816 -0.000000 20 H 8.599062 0.763765 7.469375 0.124196 1.137834 0.85842340E+01 0.85072357E+02 1.744401 1.670216 -1.154077 2.337390 0.996597 3.430060 9.393430 0.507159 1.218639 -0.723549 -0.009465 -0.002155 0.038769 0.039966 0.000363 -0.004731 -0.004732 -0.005419 0.032306 -0.009311 -0.003959 0.013269 1.760538 1.588497 -0.149578 -0.215117 1.556424 -0.080587 2.136693 -0.000003 21 H 2.873373 6.020322 12.344213 0.123567 1.065510 0.78231287E+01 0.76540604E+02 1.743305 1.652892 -0.978078 2.426761 0.998088 3.435603 9.670577 0.478030 1.309603 -0.703310 0.013045 0.030156 -0.023154 0.040196 -0.001532 -0.005509 -0.005230 -0.021623 -0.002448 -0.013451 0.000265 0.013186 1.772808 1.612105 0.298517 -0.261339 1.893254 -0.286072 1.813065 -0.000003 22 H 5.025911 13.754674 0.347607 0.122777 1.171756 0.89176921E+01 0.90005425E+02 1.840987 1.752832 -1.127770 2.352535 0.996329 3.568565 10.147657 0.469711 1.291990 -0.706855 -0.006399 0.037025 0.004394 0.037830 -0.000400 -0.001685 -0.005666 -0.021859 -0.023627 -0.010157 -0.006044 0.016200 1.854308 1.580982 -0.026662 -0.109275 2.293003 0.281937 1.688939 -0.000005 23 H 4.657357 9.785508 1.103999 0.117779 1.122327 0.81736507E+01 0.79272438E+02 1.674033 1.589804 -0.889143 2.458983 0.998968 3.227313 8.480340 0.544625 1.159585 -0.739470 -0.008470 -0.032403 0.018757 0.038386 0.000821 -0.008153 -0.002492 -0.029423 -0.000361 -0.018309 0.002958 0.015351 1.699558 1.455937 0.121286 -0.196676 1.894185 -0.331260 1.748552 0.000003 24 H 2.338232 2.093103 12.983809 0.121290 1.106253 0.79047564E+01 0.75928757E+02 1.649671 1.555532 -0.902020 2.455775 0.998949 3.182061 8.286457 0.555504 1.147891 -0.742297 0.002194 -0.038766 -0.013177 0.041003 0.003796 -0.007447 -0.000069 -0.028148 -0.008289 -0.017018 0.000995 0.016023 1.689026 1.377658 -0.137057 -0.111674 2.159136 0.241362 1.530284 0.000003 25 H 3.872430 11.166909 2.697429 0.072375 1.661549 0.14477393E+02 0.16189413E+03 2.165628 2.102097 -1.266038 2.238952 0.995974 4.000214 11.267003 0.478541 1.144581 -0.742281 -0.000175 -0.036029 0.017849 0.040208 -0.001622 -0.002635 -0.002928 -0.017686 0.005313 -0.010574 0.001435 0.009139 2.178626 1.845488 0.067784 -0.299100 2.374903 -0.293875 2.315487 0.000001 26 H 4.397816 0.539552 4.393750 0.139577 1.059510 0.75904906E+01 0.74740727E+02 1.817929 1.686294 -1.399300 2.235403 0.993000 3.731146 11.026913 0.442783 1.404844 -0.681508 0.026138 0.023686 -0.015820 0.038659 0.008934 -0.002385 -0.001585 0.009467 -0.000536 -0.010023 -0.000914 0.010936 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9.963801 0.129046 1.097055 0.82534018E+01 0.82439761E+02 1.811943 1.720826 -1.366191 2.240942 0.993149 3.739274 10.892250 0.455754 1.345465 -0.693481 0.018905 -0.024231 0.018531 0.035888 -0.006785 0.002745 -0.004363 -0.010554 0.000191 -0.008669 -0.002306 0.010974 1.848504 1.777594 -0.330832 0.121850 1.799106 -0.352122 1.968810 -0.000000 36 H 0.848820 6.468719 6.434897 0.124197 1.137823 0.85841251E+01 0.85070999E+02 1.744390 1.670206 -1.154063 2.337397 0.996597 3.430039 9.393354 0.507160 1.218639 -0.723549 0.009465 0.002155 -0.038769 0.039966 0.000362 -0.004730 -0.004732 -0.005419 0.032307 -0.009311 -0.003959 0.013270 1.760526 1.588488 -0.149576 -0.215116 1.556414 -0.080586 2.136678 -0.000003 37 C 5.823284 3.546800 2.608441 0.587341 24.033508 0.26141478E+03 0.54823602E+04 7.725116 5.750895 -0.177580 1.986319 0.999398 23.018196 65.194800 0.615597 0.474430 -1.016835 -0.014295 0.007000 0.034851 0.038314 0.007597 0.110157 -0.023651 0.032897 -0.054753 -0.113689 -0.002974 0.116663 9.183920 7.332300 -0.396185 -4.422028 8.609873 1.289979 11.609586 -0.000003 38 C 6.677240 3.225676 1.395989 -0.013670 35.937789 0.43725618E+03 0.10220455E+05 9.472286 6.965370 0.063078 2.033001 0.999214 26.985349 75.547739 0.629779 0.416087 -1.072141 0.019583 -0.012278 -0.034589 0.041601 0.006574 0.003986 0.000147 -0.020289 -0.009210 -0.012140 -0.001583 0.013723 11.474044 8.963948 -0.876571 -6.259709 10.189107 1.424703 15.269078 -0.000005 39 C 6.909446 1.900690 1.031697 -0.098619 31.713682 0.42953441E+03 0.10101864E+05 8.800677 6.988246 0.089558 2.007915 0.999639 29.183446 84.840409 0.610848 0.426353 -1.054391 0.009819 0.013394 -0.008960 0.018870 0.003674 0.007972 -0.018898 0.003015 -0.010827 -0.023309 0.005432 0.017878 9.905838 7.671930 -0.549427 -4.332553 9.657801 1.711202 12.387782 -0.000008 40 C 4.255558 -5.636938 13.787476 -0.120930 32.930994 0.45081325E+03 0.10746634E+05 9.086074 7.199862 -0.055520 1.961034 0.998663 29.803233 87.639362 0.595864 0.431204 -1.049907 -0.002067 0.009536 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8.923240 6.917837 0.055716 1.989114 0.999696 29.227832 84.104555 0.619046 0.422978 -1.058930 0.008628 -0.017382 -0.011586 0.022601 -0.002157 -0.000306 0.008709 -0.039596 -0.043999 -0.016413 -0.012575 0.028988 10.144336 7.635226 -0.239644 -4.703796 9.707642 0.400523 13.090141 0.000001 44 C 5.408291 -4.808104 11.704616 0.074683 32.063279 0.35537119E+03 0.79553683E+04 8.866023 6.294437 -0.004901 2.003253 0.999027 26.827283 75.607505 0.654433 0.418083 -1.061635 0.006708 -0.018293 0.010836 0.022295 0.005295 0.050464 -0.011011 0.124035 -0.032823 -0.062172 -0.030010 0.092182 11.275231 7.572760 -1.929749 -5.492887 9.154840 4.531747 17.098094 -0.000001 45 C 5.509855 6.123009 6.932670 0.648306 23.130755 0.23901798E+03 0.49139945E+04 7.631721 5.554653 -0.216561 1.994696 0.999238 22.027002 62.279616 0.615443 0.484077 -1.009191 -0.026933 -0.047971 -0.024537 0.060239 -0.063969 -0.056332 -0.023806 0.148434 -0.181907 -0.110240 -0.028445 0.138685 9.393843 6.257919 3.794920 1.372306 12.202515 3.085903 9.721096 -0.000002 46 C 6.069086 7.173163 7.814201 -0.017296 39.336392 0.41980561E+03 0.97001156E+04 9.972625 6.748276 0.063865 2.029967 0.999250 26.744339 74.116674 0.651642 0.406789 -1.079666 0.010768 0.035447 0.026732 0.045684 -0.002507 -0.006200 -0.012367 -0.002667 0.020077 -0.014243 -0.001871 0.016115 13.020472 10.456981 6.625729 0.473811 15.610365 5.112864 12.994070 -0.000004 47 C 5.644678 7.306243 9.143449 -0.183332 39.269050 0.48757241E+03 0.11851342E+05 10.235650 7.487188 -0.155123 1.917494 0.998750 30.870012 91.624051 0.584451 0.431151 -1.050080 -0.004823 0.000133 -0.017462 0.018116 -0.015728 0.002093 -0.031713 0.056458 -0.060357 -0.051890 0.007547 0.044343 12.325081 8.690021 3.844302 -0.800856 13.025588 5.268297 15.259635 -0.000008 48 C 6.131567 8.378094 9.910965 0.224351 35.598472 0.36600526E+03 0.82371250E+04 9.588635 6.488451 -0.211727 1.953839 0.999352 25.324966 71.085613 0.630945 0.431346 -1.055541 -0.012496 -0.005169 0.044750 0.046748 -0.006593 0.002016 0.003271 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-0.013549 35.946878 0.43744370E+03 0.10225896E+05 9.473322 6.966710 0.066997 2.034056 0.999242 26.991108 75.566833 0.629741 0.416068 -1.072157 -0.019234 -0.012462 0.035590 0.042330 -0.006801 0.003754 0.000638 -0.018384 -0.007008 -0.011771 -0.000854 0.012625 11.474463 8.964524 0.876235 -6.259281 10.190821 -1.424116 15.268043 -0.000005 55 C 8.952086 -5.331731 12.872575 -0.101068 31.782077 0.43074244E+03 0.10137424E+05 8.813259 6.998556 0.090002 2.007581 0.999628 29.223478 84.987708 0.610331 0.426413 -1.054351 -0.009866 0.013270 0.008955 0.018805 -0.003694 0.008651 0.017335 0.003856 -0.014938 -0.022754 0.006581 0.016172 9.919962 7.683273 0.551955 -4.339019 9.670218 -1.716592 12.406395 -0.000008 56 C 11.605974 1.595479 0.116796 -0.117288 32.822646 0.44889323E+03 0.10689896E+05 9.070173 7.188025 -0.063720 1.959377 0.998664 29.739693 87.419551 0.595893 0.431626 -1.049607 0.002282 0.008911 -0.012542 0.015553 0.003611 0.016511 0.002364 -0.008133 -0.039090 -0.023525 0.007289 0.016237 10.277251 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-0.178971 2.009837 0.999148 21.745642 61.007528 0.617944 0.482232 -1.012527 0.044172 -0.048919 -0.036231 0.075212 0.099862 0.038853 0.013232 -0.041260 -0.089934 -0.094975 -0.029918 0.124893 8.692132 9.753042 -4.233219 -2.100834 7.941734 0.537015 8.381619 -0.000002 101 N 5.578955 8.489477 11.234652 -0.281787 44.360049 0.50941495E+03 0.12188907E+05 10.415238 7.225464 0.395708 2.127519 0.999789 28.378982 76.591781 0.666073 0.384318 -1.109942 0.055034 0.146197 -0.107933 0.189873 -0.049840 0.020881 0.137149 0.204267 0.170279 -0.213045 0.083367 0.129679 13.423048 8.403718 -2.265059 -5.814738 10.720449 7.223972 21.144977 -0.000009 102 N 10.282577 1.257006 2.669620 -0.279751 44.294799 0.50857321E+03 0.12163648E+05 10.405684 7.219809 0.398601 2.128573 0.999786 28.354284 76.507192 0.666295 0.384352 -1.109926 -0.054339 0.148664 0.106985 0.191049 0.050322 0.020394 -0.137364 0.202118 0.167227 -0.212325 0.082732 0.129593 13.409455 8.395786 2.262626 -5.807622 10.710865 -7.215884 21.121714 -0.000009 103 N 3.868927 -1.256993 2.669620 -0.281787 44.360187 0.50941638E+03 0.12188951E+05 10.415261 7.225475 0.395704 2.127517 0.999789 28.379017 76.591921 0.666072 0.384318 -1.109942 -0.055035 -0.146198 0.107934 0.189875 -0.049840 0.020882 0.137150 0.204269 0.170277 -0.213047 0.083369 0.129679 13.423087 8.403731 -2.265064 -5.814753 10.720471 7.223997 21.145059 -0.000009 104 N -0.834695 5.975478 11.234652 -0.279760 44.295310 0.50857939E+03 0.12163834E+05 10.405764 7.219853 0.398588 2.128567 0.999786 28.354455 76.507808 0.666293 0.384352 -1.109926 0.054339 -0.148666 -0.106984 0.191049 0.050322 0.020393 -0.137365 0.202117 0.167238 -0.212326 0.082729 0.129596 13.409569 8.395841 2.262650 -5.807668 10.710955 -7.215972 21.121912 -0.000009 105 O 5.711930 4.731476 2.950487 -0.644876 33.149447 0.50416116E+03 0.11944396E+05 8.119003 6.885259 0.428041 2.156451 0.998186 28.826680 75.590510 0.733177 0.352616 -1.142405 0.082330 0.005783 -0.050357 0.096683 -0.003140 0.067500 0.030898 -0.062511 -0.037342 -0.090806 0.024673 0.066133 8.994771 6.042532 -1.500183 -1.628168 11.526321 2.885867 9.415459 0.000002 106 O 5.271948 2.597904 3.219673 -0.652475 37.240789 0.58925804E+03 0.14521889E+05 8.894697 7.555225 0.438751 2.161281 0.996913 29.383966 78.697521 0.684176 0.363262 -1.133449 0.067969 -0.049943 -0.054266 0.100294 0.039256 0.040307 -0.061944 -0.017875 0.009453 -0.094442 0.027204 0.067237 9.756482 8.819490 2.571883 -3.439140 9.529966 -1.996222 10.919989 -0.000009 107 O 5.476029 6.286460 5.710206 -0.587175 29.360826 0.45622163E+03 0.10530714E+05 7.469103 6.545947 0.514834 2.212000 0.997894 27.430170 70.750167 0.753397 0.352209 -1.143958 0.058780 0.046086 0.018851 0.077035 -0.048269 -0.025607 -0.007847 0.096842 0.100428 -0.087567 0.021847 0.065721 8.039030 5.289326 0.612678 0.630859 7.310101 1.368923 11.517662 -0.000002 108 O 5.060616 5.048268 7.472156 -0.765955 53.837078 0.89828370E+03 0.24609623E+05 11.485183 9.437396 -0.221977 1.913374 0.997830 32.752094 92.623155 0.601302 0.371811 -1.126366 -0.009931 0.102379 -0.002440 0.102888 -0.022503 -0.048476 -0.025350 0.052963 -0.218343 -0.097376 0.016109 0.081267 13.423334 11.278440 5.585984 -1.173893 19.799604 -0.067068 9.191957 -0.000002 109 O 8.911679 9.799985 6.352028 -0.707709 36.816486 0.59511026E+03 0.14687501E+05 8.750990 7.511789 0.339908 2.110606 0.998476 30.077156 80.346371 0.697967 0.355566 -1.140688 -0.064150 -0.020090 0.075573 0.101144 -0.064311 0.004866 -0.004561 -0.000101 0.009258 -0.065855 0.002351 0.063504 9.786395 10.157000 1.827270 -3.953343 6.843924 -1.615869 12.358261 -0.000010 110 O 9.142762 -3.668278 8.362029 -0.625682 36.776078 0.60171032E+03 0.14911899E+05 8.868771 7.700928 0.103889 2.068889 0.995947 28.876316 77.646265 0.668699 0.369598 -1.128151 -0.073595 -0.000102 -0.012607 0.074667 -0.050779 0.045730 0.014498 -0.057674 -0.043357 -0.083332 0.015977 0.067355 9.685300 10.404433 4.140337 1.144046 10.256041 1.235516 8.395427 0.000001 111 O -2.677698 -2.500954 10.953785 -0.644811 33.147253 0.50414869E+03 0.11943847E+05 8.118088 6.884742 0.431500 2.157352 0.998183 28.826656 75.585940 0.733285 0.352572 -1.142458 -0.082182 0.004931 0.050749 0.096714 0.002690 0.068101 -0.031292 -0.065450 -0.039106 -0.092177 0.024871 0.067305 8.993529 6.041998 1.499700 -1.628141 11.524466 -2.885135 9.414123 0.000002 112 O -2.237716 -4.634528 10.684599 -0.653608 37.248576 0.58946477E+03 0.14527851E+05 8.894838 7.555646 0.440385 2.161805 0.996999 29.389597 78.707756 0.684299 0.363176 -1.133548 -0.067950 -0.050447 0.054007 0.100393 -0.039236 0.040028 0.061729 -0.017563 0.006763 -0.094132 0.027381 0.066751 9.756452 8.819542 -2.571089 -3.439169 9.529640 1.995380 10.920176 -0.000009 113 O 10.385503 -0.945984 8.194066 -0.588219 29.374974 0.45649330E+03 0.10538602E+05 7.472065 6.548245 0.509035 2.210337 0.997865 27.434830 70.768702 0.753201 0.352247 -1.143922 -0.058444 0.045999 -0.017784 0.076471 0.047815 -0.025786 0.007637 0.096882 0.097582 -0.086775 0.020978 0.065797 8.042523 5.291365 -0.613228 0.631478 7.313230 -1.370081 11.522973 -0.000002 114 O 10.800916 -2.184184 6.432116 -0.767202 53.872459 0.89903522E+03 0.24634488E+05 11.488396 9.439783 -0.221762 1.913297 0.997862 32.765666 92.658859 0.601396 0.371688 -1.126499 0.011142 0.100815 0.001077 0.101434 0.023617 -0.047744 0.024560 0.052551 -0.217491 -0.096550 0.015392 0.081158 13.427804 11.281913 -5.588009 -1.173094 19.807111 0.065964 9.194389 -0.000002 115 O 6.949853 2.567538 7.552244 -0.707309 36.805411 0.59490503E+03 0.14681187E+05 8.749391 7.510563 0.339737 2.110412 0.998384 30.073046 80.332285 0.698014 0.355573 -1.140682 0.063533 -0.019911 -0.075963 0.101011 0.063906 0.005083 0.004773 0.000085 0.009866 -0.065551 0.002477 0.063074 9.784238 10.153956 -1.826094 -3.951891 6.842204 1.614763 12.356553 -0.000010 116 O 6.718770 3.564165 5.542243 -0.625782 36.833894 0.60292870E+03 0.14950697E+05 8.881094 7.711348 0.100902 2.067768 0.996046 28.892108 77.728830 0.667859 0.369850 -1.127880 0.073872 -0.000104 0.012907 0.074991 0.050880 0.046085 -0.014919 -0.057850 -0.042199 -0.083906 0.016654 0.067252 9.699377 10.420628 -4.147557 1.144293 10.270309 -1.235749 8.407194 0.000001 117 O 3.735952 2.501008 10.953785 -0.644876 33.149455 0.50416129E+03 0.11944400E+05 8.119005 6.885261 0.428040 2.156451 0.998186 28.826680 75.590515 0.733177 0.352616 -1.142405 -0.082330 -0.005783 0.050358 0.096683 -0.003140 0.067501 0.030898 -0.062511 -0.037340 -0.090806 0.024673 0.066133 8.994773 6.042534 -1.500184 -1.628170 11.526324 2.885869 9.415461 0.000002 118 O 4.175934 4.634580 10.684599 -0.652478 37.240850 0.58925936E+03 0.14521929E+05 8.894704 7.555231 0.438753 2.161281 0.996913 29.384006 78.697641 0.684176 0.363262 -1.133449 -0.067969 0.049943 0.054267 0.100294 0.039256 0.040307 -0.061944 -0.017875 0.009454 -0.094441 0.027204 0.067237 9.756488 8.819498 2.571881 -3.439143 9.529970 -1.996219 10.919996 -0.000009 119 O 3.971853 0.946024 8.194066 -0.587176 29.360904 0.45622309E+03 0.10530756E+05 7.469119 6.545959 0.514833 2.211999 0.997894 27.430196 70.750275 0.753396 0.352209 -1.143958 -0.058782 -0.046087 -0.018851 0.077037 -0.048269 -0.025607 -0.007847 0.096842 0.100426 -0.087567 0.021846 0.065721 8.039048 5.289335 0.612681 0.630863 7.310120 1.368933 11.517689 -0.000002 120 O 4.387266 2.184216 6.432116 -0.765956 53.837124 0.89828433E+03 0.24609644E+05 11.485190 9.437398 -0.221975 1.913374 0.997830 32.752104 92.623187 0.601302 0.371811 -1.126366 0.009931 -0.102380 0.002440 0.102890 -0.022503 -0.048476 -0.025350 0.052964 -0.218341 -0.097376 0.016109 0.081267 13.423345 11.278445 5.585993 -1.173891 19.799629 -0.067066 9.191962 -0.000002 121 O 0.536203 -2.567501 7.552244 -0.707716 36.817033 0.59512700E+03 0.14688024E+05 8.751093 7.511912 0.339846 2.110582 0.998476 30.077500 80.347710 0.697959 0.355568 -1.140686 0.064134 0.020096 -0.075606 0.101159 -0.064303 0.004870 -0.004555 -0.000076 0.009135 -0.065826 0.002311 0.063515 9.786486 10.156932 1.827264 -3.953282 6.844070 -1.615914 12.358457 -0.000010 122 O 0.305120 10.900762 5.542243 -0.625673 36.775300 0.60169073E+03 0.14911277E+05 8.868604 7.700761 0.104015 2.068927 0.995953 28.876039 77.644899 0.668712 0.369594 -1.128155 0.073585 0.000114 0.012603 0.074657 -0.050772 0.045729 0.014502 -0.057667 -0.043342 -0.083328 0.015984 0.067344 9.685148 10.404306 4.140345 1.143917 10.255913 1.235441 8.395225 0.000001 123 O -0.701720 9.733438 2.950487 -0.644813 33.147927 0.50415949E+03 0.11944168E+05 8.118199 6.884816 0.431642 2.157390 0.998183 28.826904 75.586813 0.733280 0.352572 -1.142458 0.082165 -0.004916 -0.050733 0.096691 0.002692 0.068087 -0.031298 -0.065442 -0.039085 -0.092162 0.024860 0.067301 8.993674 6.042064 1.499788 -1.628131 11.524716 -2.885302 9.414242 0.000002 124 O 11.685598 11.867012 3.219673 -0.653600 37.248923 0.58947108E+03 0.14528048E+05 8.894902 7.555696 0.440264 2.161767 0.997001 29.389685 78.708138 0.684295 0.363176 -1.133548 0.067942 0.050420 -0.054002 0.100372 -0.039228 0.040020 0.061729 -0.017576 0.006736 -0.094122 0.027369 0.066753 9.756509 8.819624 -2.571205 -3.439146 9.529731 1.995545 10.920172 -0.000009 125 O -0.937621 8.178468 5.710206 -0.588194 29.374275 0.45647975E+03 0.10538215E+05 7.471971 6.548167 0.509019 2.210343 0.997865 27.434355 70.767306 0.753202 0.352249 -1.143920 0.058448 -0.045986 0.017761 0.076461 0.047811 -0.025769 0.007608 0.096874 0.097618 -0.086765 0.020980 0.065785 8.042424 5.291323 -0.613293 0.631483 7.313199 -1.370039 11.522750 -0.000002 126 O -1.353034 9.416668 7.472156 -0.767230 53.873673 0.89906867E+03 0.24635648E+05 11.488575 9.439966 -0.221749 1.913293 0.997863 32.766284 92.661242 0.601389 0.371689 -1.126498 -0.011132 -0.100817 -0.001054 0.101436 0.023611 -0.047758 0.024572 0.052546 -0.217564 -0.096580 0.015411 0.081169 13.428008 11.282124 -5.588139 -1.173078 19.807072 0.065882 9.194828 -0.000002 127 O 2.498029 4.664946 6.352028 -0.707308 36.805338 0.59490353E+03 0.14681140E+05 8.749378 7.510552 0.339740 2.110414 0.998384 30.073023 80.332182 0.698014 0.355573 -1.140682 -0.063533 0.019910 0.075963 0.101011 0.063906 0.005082 0.004773 0.000085 0.009866 -0.065551 0.002477 0.063075 9.784224 10.153941 -1.826092 -3.951885 6.842196 1.614761 12.356534 -0.000010 128 O 2.729112 3.668319 8.362029 -0.625780 36.833788 0.60292647E+03 0.14950627E+05 8.881075 7.711332 0.100904 2.067770 0.996046 28.892062 77.728651 0.667860 0.369850 -1.127880 -0.073872 0.000103 -0.012907 0.074991 0.050880 0.046086 -0.014919 -0.057850 -0.042200 -0.083907 0.016654 0.067253 9.699358 10.420608 -4.147550 1.144291 10.270291 -1.235746 8.407176 0.000001 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is -0.000438 The total net atomic charge of the unit cell is 0.000004 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= 164434 The rms potential error without charges in kcal/mol is= 7.37070 The rms potential error with partial charges in kcal/mol is= 2.19535 The RRMSE value at monopole order= 0.29785 The rms potential error with partial charges and cloud penetration in kcal/mol is= 2.19240 The RRMSE value at monopole order with cloud penetration is= 0.29745 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.63749 The RRMSE value at dipole order= 0.08649 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.61810 The RRMSE value at dipole order with cloud penetration= 0.08386 ****************************************************** 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.