78 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 10.639000 0.000000 0.000000 }, { 5.219269 9.338668 0.000000 }, { 2.561368 3.228237 11.203651 }] Ho 6.240181 0.501267 1.801883 2.033557 Ho 6.960187 2.726970 9.401768 2.033562 Cu 0.000000 0.000000 0.000000 0.609482 Cu 1.280684 1.614118 5.601825 0.607417 H 2.843538 4.208770 5.758677 0.099880 H 13.540480 6.282653 4.798524 0.131252 H 10.403268 5.227350 2.588043 0.132192 H 10.378294 3.212647 3.672557 0.094327 H 4.191522 7.312867 2.002092 0.102473 H 4.400215 5.065225 2.472646 0.131505 H 9.354956 7.967031 10.482136 0.131502 H 9.061735 10.170609 10.085527 0.088249 H 15.576099 8.358135 5.444974 0.099879 H 4.879157 6.284252 6.405127 0.131252 H 8.016369 7.339555 8.615608 0.132191 H 8.041343 9.354258 7.531094 0.094327 H 3.589115 5.254038 9.201559 0.102473 H 14.019422 7.501680 8.731005 0.131505 H 9.064681 4.599874 0.721515 0.131501 H 9.357902 2.396296 1.118124 0.088249 C 7.714917 10.043257 3.158309 -0.004461 C 7.407840 9.763540 1.840760 -0.017530 C 8.975947 10.162750 4.000824 0.642022 C 2.970943 0.200150 0.603877 0.641717 C 12.846679 4.418783 5.113346 0.094592 C 12.899114 5.663890 4.534118 -0.151628 C 11.985812 5.979417 3.554918 0.047631 C 11.041477 5.043842 3.237855 -0.149293 C 11.040167 3.830280 3.887667 0.088493 C 11.961098 7.333901 2.865894 0.579638 C 4.716895 6.781713 1.448632 0.087447 C 4.837974 5.432773 1.738807 -0.144422 C 5.624694 4.635143 0.911977 0.042856 C 8.812548 8.468117 11.047920 -0.139720 C 8.638746 9.789376 10.820486 0.090238 C 5.801746 3.177228 1.199911 0.578836 C 10.704720 2.523648 8.045342 -0.004461 C 11.011797 2.803365 9.362891 -0.017530 C 9.443690 2.404155 7.202827 0.642024 C 10.229425 3.028087 10.599774 0.641716 C 5.572958 8.148122 6.090305 0.094588 C 5.520523 6.903015 6.669533 -0.151631 C 6.433825 6.587488 7.648733 0.047630 C 7.378160 7.523063 7.965796 -0.149296 C 7.379470 8.736625 7.315984 0.088490 C 6.458539 5.233004 8.337757 0.579639 C 13.702742 5.785192 9.755019 0.087446 C 13.581663 7.134132 9.464844 -0.144422 C 12.794943 7.931762 10.291674 0.042854 C 9.607089 4.098788 0.155731 -0.139721 C 9.780891 2.777529 0.383165 0.090236 C 12.617891 9.389677 10.003740 0.578836 N 6.533239 10.207125 3.775630 -0.165426 N 16.169792 10.007642 2.934236 -0.067740 N 6.068309 9.746085 1.747770 -0.174188 N 11.939883 3.499799 4.805246 -0.176430 N 5.327184 7.349591 0.398850 -0.183483 N 11.886398 2.359780 7.428021 -0.165427 N 2.249845 2.559263 8.269415 -0.067740 N 12.351328 2.820820 9.455881 -0.174188 N 6.479754 9.067106 6.398405 -0.176429 N 13.092453 5.217314 10.804801 -0.183483 O 8.843407 10.732126 5.092059 -0.549684 O 10.031462 9.643910 3.554918 -0.695275 O 4.235188 0.227544 0.634127 -0.695296 O 4.907257 3.229641 10.735338 -0.635695 O 12.690898 8.258627 3.278188 -0.636306 O 11.208055 7.464487 1.883334 -0.612425 O 6.621835 2.515240 0.516488 -0.626924 O 5.170322 2.650624 2.146620 -0.620921 O 9.576230 1.834779 6.111592 -0.549683 O 8.388175 2.922995 7.648733 -0.695275 O 14.184449 12.339361 10.569524 -0.695297 O 13.512380 9.337264 0.468313 -0.635695 O 5.728739 4.308278 7.925463 -0.636307 O 7.211582 5.102418 9.320317 -0.612426 O 11.797802 10.051665 10.687163 -0.626925 O 13.249315 9.916281 9.057031 -0.620920 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 Ho 6.240181 0.501267 1.801883 2.033557 103.491026 0.23159040E+04 0.73488549E+05 14.606059 12.984165 2.407561 2.516765 0.999819 70.467189 159.925109 0.707079 0.272985 -1.331204 -0.017928 0.003325 0.026254 0.031964 0.101712 0.126375 0.079022 0.096820 0.165341 -0.140206 -0.079693 0.219899 16.350489 16.601125 -2.920322 -2.754671 18.485773 -2.200346 13.964568 -0.000009 2 Ho 6.960187 2.726970 9.401768 2.033562 103.490416 0.23158870E+04 0.73487865E+05 14.605987 12.984104 2.407562 2.516765 0.999819 70.467141 159.924770 0.707082 0.272984 -1.331205 0.017926 -0.003326 -0.026251 0.031962 0.101712 0.126375 0.079022 0.096819 0.165342 -0.140206 -0.079692 0.219898 16.350406 16.601037 -2.920304 -2.754653 18.485683 -2.200338 13.964499 -0.000010 3 Cu 0.000000 0.000000 0.000000 0.609482 92.082803 0.13527723E+04 0.39301860E+05 17.268553 12.554140 1.444471 2.345174 0.993259 44.773105 113.064838 0.482544 0.436898 -1.130111 -0.000000 0.000000 0.000000 0.000001 -0.011302 -0.073814 0.006880 0.155360 -0.045367 -0.071049 -0.054160 0.125209 22.931026 23.160912 2.006320 11.176917 24.455984 1.088331 21.176181 -0.003145 4 Cu 1.280684 1.614118 5.601825 0.607417 98.480256 0.13936928E+04 0.40789005E+05 17.987720 12.687522 1.485580 2.349505 0.993648 45.220059 114.572057 0.483184 0.433130 -1.132686 -0.000000 0.000000 -0.000000 0.000000 0.006222 0.032562 0.000940 0.156470 -0.077566 -0.065558 -0.034292 0.099850 24.757703 12.461920 -1.522442 -7.598304 23.113820 0.994276 38.697369 -0.002581 5 H 2.843538 4.208770 5.758677 0.099880 1.101618 0.79311111E+01 0.78247626E+02 1.808320 1.681066 -1.065192 2.377028 0.996381 3.641114 10.458709 0.464625 1.336185 -0.696351 0.036645 -0.011734 0.030792 0.049282 0.003332 0.012517 -0.003062 0.005501 -0.015423 -0.014801 0.001057 0.013744 1.856807 1.865281 -0.075781 0.505845 1.597629 -0.208297 2.107509 -0.000005 6 H 13.540480 6.282653 4.798524 0.131252 0.952835 0.66006606E+01 0.61862083E+02 1.609987 1.510214 -0.864515 2.480561 0.999261 3.304692 9.088768 0.504368 1.295750 -0.705550 0.022509 0.027852 0.009235 0.036982 0.008404 0.009217 -0.000044 -0.000020 -0.013847 -0.012803 -0.000570 0.013374 1.645448 1.765149 0.427551 0.238860 1.699465 0.140167 1.471730 0.000000 7 H 10.403268 5.227350 2.588043 0.132192 1.003951 0.71790368E+01 0.68257773E+02 1.617839 1.537298 -1.075877 2.376892 0.997609 3.331869 9.032514 0.521842 1.234472 -0.718884 -0.025434 0.011946 -0.023591 0.036690 0.002499 0.010140 -0.005156 0.010838 -0.018571 -0.014140 0.000453 0.013688 1.635885 1.660713 -0.070535 0.476152 1.433884 -0.128681 1.813058 -0.000003 8 H 10.378294 3.212647 3.672557 0.094327 1.269151 0.96264303E+01 0.98934194E+02 1.926722 1.806527 -1.263211 2.274205 0.994123 3.747224 10.717234 0.468781 1.271321 -0.710427 -0.037290 -0.024604 -0.008846 0.045543 0.003334 0.012727 -0.006307 0.019582 -0.018452 -0.017324 -0.001921 0.019246 1.960813 1.988408 0.506585 0.210065 2.182779 0.144964 1.711254 -0.000006 9 H 4.191522 7.312867 2.002092 0.102473 1.014082 0.72739455E+01 0.70741346E+02 1.751288 1.639441 -1.232057 2.297006 0.994486 3.759148 10.978146 0.454517 1.385647 -0.685053 -0.027941 0.025492 0.027029 0.046488 -0.003958 -0.009205 -0.002157 -0.007426 0.009086 -0.012557 0.003548 0.009009 1.792771 1.809254 -0.328166 -0.375779 1.825106 0.296705 1.743954 -0.000003 10 H 4.400215 5.065225 2.472646 0.131505 1.001588 0.72561009E+01 0.69555170E+02 1.647058 1.570399 -1.173748 2.331954 0.996359 3.441222 9.536315 0.501340 1.274524 -0.709269 -0.014046 -0.018286 0.028202 0.036428 -0.000185 -0.006485 -0.003374 -0.009034 0.013727 -0.009951 0.001062 0.008889 1.658680 1.561031 0.132826 -0.407804 1.553352 -0.249760 1.861657 0.000001 11 H 9.354956 7.967031 10.482136 0.131502 1.005055 0.73799044E+01 0.71243009E+02 1.678430 1.606504 -1.031755 2.404753 0.997206 3.426110 9.616454 0.483805 1.311426 -0.702237 0.021966 -0.020565 -0.023183 0.037985 -0.002624 -0.014233 0.002342 -0.007223 0.022661 -0.016061 -0.000763 0.016823 1.695506 1.747950 -0.281290 -0.206518 1.709549 0.231027 1.629018 -0.000001 12 H 9.061735 10.170609 10.085527 0.088249 1.213464 0.92382417E+01 0.94774754E+02 1.926058 1.812424 -1.283737 2.260221 0.993823 3.903791 11.469061 0.447756 1.333403 -0.696068 0.023562 0.013779 -0.034718 0.044163 -0.003530 -0.017049 0.003224 -0.011846 0.019720 -0.020174 0.001382 0.018792 1.962564 1.844714 0.201510 -0.279806 1.916576 -0.359179 2.126401 -0.000005 13 H 15.576099 8.358135 5.444974 0.099879 1.101621 0.79311378E+01 0.78247942E+02 1.808321 1.681067 -1.065191 2.377028 0.996381 3.641120 10.458724 0.464625 1.336183 -0.696351 -0.036644 0.011734 -0.030792 0.049281 0.003332 0.012517 -0.003062 0.005501 -0.015423 -0.014801 0.001057 0.013744 1.856808 1.865283 -0.075781 0.505845 1.597631 -0.208297 2.107511 -0.000004 14 H 4.879157 6.284252 6.405127 0.131252 0.952839 0.66006951E+01 0.61862481E+02 1.609990 1.510217 -0.864513 2.480561 0.999261 3.304701 9.088795 0.504369 1.295748 -0.705550 -0.022509 -0.027852 -0.009235 0.036982 0.008403 0.009217 -0.000044 -0.000021 -0.013847 -0.012803 -0.000570 0.013374 1.645451 1.765153 0.427552 0.238860 1.699468 0.140167 1.471733 0.000000 15 H 8.016369 7.339555 8.615608 0.132191 1.003954 0.71790566E+01 0.68258016E+02 1.617842 1.537301 -1.075875 2.376892 0.997609 3.331875 9.032537 0.521841 1.234473 -0.718883 0.025433 -0.011946 0.023591 0.036689 0.002499 0.010140 -0.005156 0.010838 -0.018571 -0.014141 0.000453 0.013688 1.635888 1.660716 -0.070535 0.476153 1.433886 -0.128681 1.813062 -0.000003 16 H 8.041343 9.354258 7.531094 0.094327 1.269152 0.96264375E+01 0.98934285E+02 1.926722 1.806528 -1.263209 2.274205 0.994123 3.747227 10.717243 0.468781 1.271320 -0.710427 0.037290 0.024604 0.008846 0.045543 0.003334 0.012727 -0.006307 0.019582 -0.018453 -0.017324 -0.001921 0.019245 1.960814 1.988408 0.506584 0.210064 2.182779 0.144963 1.711254 -0.000006 17 H 3.589115 5.254038 9.201559 0.102473 1.014081 0.72739362E+01 0.70741234E+02 1.751287 1.639440 -1.232057 2.297006 0.994486 3.759146 10.978139 0.454517 1.385647 -0.685053 0.027941 -0.025492 -0.027029 0.046488 -0.003958 -0.009205 -0.002157 -0.007426 0.009086 -0.012557 0.003548 0.009009 1.792770 1.809253 -0.328166 -0.375779 1.825105 0.296704 1.743953 -0.000003 18 H 14.019422 7.501680 8.731005 0.131505 1.001585 0.72560731E+01 0.69554842E+02 1.647056 1.570397 -1.173747 2.331954 0.996359 3.441216 9.536296 0.501340 1.274525 -0.709269 0.014046 0.018286 -0.028202 0.036428 -0.000185 -0.006485 -0.003374 -0.009034 0.013727 -0.009951 0.001062 0.008889 1.658678 1.561029 0.132826 -0.407803 1.553350 -0.249759 1.861654 -0.000000 19 H 9.064681 4.599874 0.721515 0.131501 1.005057 0.73799258E+01 0.71243260E+02 1.678432 1.606505 -1.031755 2.404752 0.997206 3.426114 9.616465 0.483805 1.311425 -0.702237 -0.021966 0.020565 0.023183 0.037985 -0.002624 -0.014233 0.002342 -0.007223 0.022661 -0.016061 -0.000763 0.016823 1.695508 1.747952 -0.281291 -0.206518 1.709551 0.231027 1.629020 -0.000001 20 H 9.357902 2.396296 1.118124 0.088249 1.213464 0.92382373E+01 0.94774700E+02 1.926057 1.812423 -1.283737 2.260221 0.993823 3.903791 11.469061 0.447756 1.333403 -0.696068 -0.023562 -0.013779 0.034718 0.044163 -0.003530 -0.017049 0.003224 -0.011846 0.019720 -0.020174 0.001382 0.018792 1.962563 1.844713 0.201510 -0.279806 1.916576 -0.359178 2.126401 -0.000005 21 C 7.714917 10.043257 3.158309 -0.004461 34.824221 0.43585851E+03 0.10231512E+05 9.334902 7.019577 0.053639 2.017347 0.999602 27.680655 78.960679 0.615466 0.423943 -1.061728 -0.050070 -0.003996 -0.005951 0.050581 -0.010871 -0.028688 -0.009973 -0.053273 -0.111199 -0.056702 0.009136 0.047566 10.870409 12.888063 0.275021 2.407570 5.236197 2.146975 14.486969 -0.000008 22 C 7.407840 9.763540 1.840760 -0.017530 35.704624 0.41468618E+03 0.96090135E+04 9.459962 6.803861 0.177499 2.065702 0.999599 27.235173 77.054958 0.631429 0.418623 -1.065647 -0.043459 0.003584 0.020113 0.048022 -0.004282 0.003283 -0.012878 -0.000661 -0.122291 -0.043441 0.016627 0.026814 11.485350 11.915303 -0.591800 -3.000894 5.465167 2.900797 17.075578 -0.000011 23 C 8.975947 10.162750 4.000824 0.642022 23.309073 0.24441615E+03 0.50555813E+04 7.568969 5.631252 -0.297547 1.969689 0.998442 22.267174 63.251024 0.608630 0.486532 -1.007423 0.075387 -0.007403 0.029543 0.081307 0.031927 -0.006699 -0.069011 -0.126846 -0.105565 -0.070198 -0.049056 0.119254 8.623809 10.713182 -1.688909 -1.343304 5.515475 2.273900 9.642771 0.000015 24 C 2.970943 0.200150 0.603877 0.641717 22.425793 0.23715648E+03 0.48923064E+04 7.497951 5.583097 -0.172905 2.009820 0.999232 22.469485 64.760534 0.602394 0.492886 -0.999290 0.038037 -0.008083 -0.044701 0.059248 0.001877 0.030000 -0.044083 -0.170440 -0.231753 -0.102376 -0.030814 0.133190 8.770490 12.129876 -0.344219 -1.548373 4.590762 1.266339 9.590832 0.000003 25 C 12.846679 4.418783 5.113346 0.094592 25.328130 0.32124743E+03 0.70225396E+04 7.557676 6.027097 0.255793 2.105375 0.999818 25.610233 71.667301 0.660760 0.424041 -1.056335 -0.034719 -0.024639 -0.029476 0.051781 -0.023037 -0.010689 0.023191 0.061029 0.042588 -0.050960 0.007665 0.043295 8.250426 6.781020 1.664998 1.752674 10.515748 -2.249662 7.454509 0.000010 26 C 12.899114 5.663890 4.534118 -0.151628 30.731950 0.41048709E+03 0.94885953E+04 8.443574 6.721225 0.329488 2.088329 0.999778 28.483023 80.516626 0.642059 0.412695 -1.069334 -0.014045 0.003828 -0.005470 0.015551 0.005312 -0.010158 0.015236 0.002459 -0.038696 -0.025519 0.011569 0.013950 9.234104 7.752220 0.981189 2.481201 11.136949 -3.043662 8.813142 -0.000009 27 C 11.985812 5.979417 3.554918 0.047631 32.048540 0.39641553E+03 0.90296366E+04 8.757358 6.632873 0.137269 2.069884 0.999346 25.737313 70.826017 0.646104 0.416183 -1.073483 -0.007030 -0.025803 0.020746 0.033847 -0.008376 -0.011085 0.026209 0.028064 0.029448 -0.034516 0.001270 0.033245 10.042435 7.599627 0.692493 2.390511 13.788583 -4.215450 8.739097 0.000015 28 C 11.041477 5.043842 3.237855 -0.149293 30.003153 0.40719502E+03 0.94042942E+04 8.335346 6.713722 0.149853 2.029439 0.999741 28.598311 81.109050 0.638891 0.415103 -1.066562 0.005846 0.011295 0.011955 0.017455 -0.020786 -0.008224 0.001643 0.029650 0.005682 -0.026673 -0.000494 0.027167 9.032808 7.124316 1.506698 2.047820 12.198436 -2.724208 7.775673 -0.000011 29 C 11.040167 3.830280 3.887667 0.088493 25.032711 0.32297642E+03 0.70823954E+04 7.528141 6.064729 0.173266 2.076115 0.999696 25.912849 73.050275 0.654054 0.427054 -1.052594 0.032255 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0.139454 2.024259 0.999699 28.827092 82.079470 0.632955 0.415353 -1.066545 0.007919 -0.007797 -0.010307 0.015157 0.010678 0.011277 -0.007715 0.013075 0.014743 -0.021031 0.005052 0.015979 9.109806 6.690422 -1.588907 -2.548592 13.021284 -0.409413 7.617713 -0.000013 33 C 5.624694 4.635143 0.911977 0.042856 32.319732 0.39881869E+03 0.90944783E+04 8.781551 6.636262 0.128310 2.066230 0.999316 25.768276 70.858091 0.648636 0.414098 -1.075262 -0.008015 0.030886 -0.009396 0.033264 0.012460 0.008173 0.010994 0.046484 0.020686 -0.031867 0.003399 0.028468 10.101269 6.547625 -1.501162 -2.248077 16.040937 -1.451799 7.715245 0.000011 34 C 8.812548 8.468117 11.047920 -0.139720 30.746477 0.42526717E+03 0.99690997E+04 8.597934 6.958582 0.042846 2.002060 0.999176 28.904106 83.686982 0.611929 0.426983 -1.054792 -0.001079 -0.002370 0.013961 0.014201 0.006500 0.009292 0.020704 0.023466 0.019677 -0.027588 0.001290 0.026298 9.350511 6.738183 -0.829800 -1.884136 13.649781 -1.657736 7.663568 -0.000014 35 C 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10.717168 0.330505 6.942324 0.000003 68 O 11.208055 7.464487 1.883334 -0.612425 36.133498 0.59271454E+03 0.14594627E+05 8.668099 7.579901 0.363537 2.155128 0.996875 28.450711 75.591891 0.684299 0.363507 -1.135884 -0.010839 -0.060719 0.005346 0.061910 -0.037615 0.000805 0.011598 0.133110 0.178962 -0.107059 0.046291 0.060768 9.293526 8.235819 -1.536584 3.447858 9.085469 -2.429449 10.559289 0.000001 69 O 6.621835 2.515240 0.516488 -0.626924 37.155639 0.60684801E+03 0.15004475E+05 8.792032 7.640036 0.406704 2.167454 0.995979 28.537154 75.542298 0.686789 0.360697 -1.140097 -0.024891 0.048755 -0.065874 0.085650 -0.022331 0.013070 0.082941 0.089007 0.025874 -0.112227 0.044328 0.067900 9.513990 9.917926 -2.953437 -2.363986 11.569759 1.685515 7.054284 -0.000000 70 O 5.170322 2.650624 2.146620 -0.620921 34.363583 0.54674049E+03 0.13187681E+05 8.323394 7.219854 0.566964 2.213533 0.998311 28.403991 74.584270 0.710251 0.357525 -1.141116 -0.045955 0.052899 -0.000761 0.070077 0.068520 0.008873 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31.297367 87.962941 0.607618 0.375739 -1.121937 0.058069 -0.001999 -0.019020 0.061137 -0.003771 -0.020659 -0.038973 -0.059190 -0.291990 -0.109032 0.022505 0.086527 13.667133 23.977577 -0.300500 -0.924288 7.696499 0.666933 9.327322 0.000001 74 O 13.512380 9.337264 0.468313 -0.635695 44.016921 0.73044415E+03 0.19013768E+05 10.077127 8.536835 -0.112292 1.988523 0.993949 29.976328 82.786319 0.628908 0.374143 -1.123969 0.050343 -0.022469 -0.037407 0.066623 0.015829 0.075220 -0.017830 -0.098849 -0.030389 -0.107791 0.048227 0.059564 11.291455 14.574463 0.364996 2.360826 7.514650 0.861800 11.785252 -0.000001 75 O 5.728739 4.308278 7.925463 -0.636307 35.050739 0.58168517E+03 0.14282911E+05 8.481072 7.502637 0.469409 2.172784 0.997091 29.180465 77.901501 0.687395 0.362887 -1.134224 -0.013942 0.052586 -0.037759 0.066222 0.027445 -0.045274 0.066565 0.053581 -0.052047 -0.103452 0.039454 0.063998 8.920131 9.100847 2.017446 1.282731 10.717202 0.330503 6.942343 0.000003 76 O 7.211582 5.102418 9.320317 -0.612426 36.133546 0.59271547E+03 0.14594655E+05 8.668107 7.579906 0.363539 2.155128 0.996875 28.450731 75.591959 0.684299 0.363507 -1.135884 0.010839 0.060719 -0.005347 0.061910 -0.037615 0.000805 0.011598 0.133110 0.178962 -0.107059 0.046290 0.060768 9.293535 8.235826 -1.536586 3.447862 9.085478 -2.429454 10.559300 0.000001 77 O 11.797802 10.051665 10.687163 -0.626925 37.155699 0.60684921E+03 0.15004512E+05 8.792043 7.640044 0.406701 2.167452 0.995979 28.537177 75.542388 0.686788 0.360697 -1.140097 0.024891 -0.048755 0.065873 0.085650 -0.022331 0.013069 0.082942 0.089006 0.025873 -0.112227 0.044327 0.067900 9.514002 9.917938 -2.953443 -2.363988 11.569777 1.685518 7.054291 -0.000000 78 O 13.249315 9.916281 9.057031 -0.620920 34.363552 0.54673984E+03 0.13187661E+05 8.323388 7.219848 0.566967 2.213534 0.998311 28.403981 74.584225 0.710252 0.357525 -1.141116 0.045955 -0.052899 0.000761 0.070077 0.068519 0.008873 -0.025642 0.067372 0.170171 -0.108945 0.045680 0.063265 8.917251 7.636025 2.140588 -3.122221 10.180686 -3.077134 8.935041 0.000003 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is -0.007462 The total net atomic charge of the unit cell is 0.000001 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= 19281 The rms potential error without charges in kcal/mol is= 8.80660 The rms potential error with partial charges in kcal/mol is= 2.60928 The RRMSE value at monopole order= 0.29629 The rms potential error with partial charges and cloud penetration in kcal/mol is= 2.59470 The RRMSE value at monopole order with cloud penetration is= 0.29463 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 1.04825 The RRMSE value at dipole order= 0.11903 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 1.03083 The RRMSE value at dipole order with cloud penetration= 0.11705 ****************************************************** 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.