228 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 15.268800 0.000000 0.000000 }, { -3.505069 14.949805 0.000000 }, { -7.006944 -6.212063 12.229694 }] La 7.141131 8.057878 7.756561 1.891622 La 4.811708 9.818693 4.688253 1.879972 La 9.513086 -1.310380 6.888253 2.030380 La -2.384344 0.679864 4.473133 1.891623 La -0.054921 -1.080951 7.541441 1.879971 La -4.756299 10.048122 5.341441 2.030382 P 5.058476 10.406113 8.450719 1.333397 P 7.561960 8.351002 3.967313 1.328867 P -2.805664 -3.624707 7.874700 1.366562 P -0.301689 -1.668371 3.778975 1.333397 P -2.805173 0.386740 8.262381 1.328867 P 7.562451 12.362449 4.354994 1.366562 H 1.401102 6.746491 2.160987 0.427973 H 2.536986 10.348399 7.442992 0.271450 H 8.042885 5.893865 4.943242 0.276664 H -2.619005 -1.896866 10.035687 0.267449 H 6.873080 -4.921778 9.986768 0.164278 H 3.543162 8.770472 9.071987 0.174504 H 1.759748 8.259023 7.789092 0.119523 H 0.999227 8.788392 9.057311 0.105579 H -0.512453 8.671796 7.276668 0.126054 H 0.421503 9.565927 6.387569 0.119516 H -0.953301 10.430612 8.687975 0.101989 H 3.492845 -2.419441 8.456833 0.131806 H 4.243119 -2.848202 7.149479 0.108967 H 4.847426 -3.762000 9.751958 0.108402 H 5.779629 -2.864005 8.864082 0.123683 H 7.484626 6.619629 2.401912 0.162200 H 6.240656 6.525025 3.353382 0.177212 H 9.055261 4.960036 2.552337 0.106976 H 9.759722 6.051102 3.432875 0.124125 H 10.211016 4.517328 5.098559 0.108274 H 10.727182 3.903012 3.753293 0.133837 H 8.916803 2.548082 3.589415 0.100509 H 7.832654 3.630884 5.960753 0.119339 H 7.161410 2.514655 5.082661 0.128929 H 6.189755 4.607964 4.608149 0.118000 H 6.876261 4.028735 3.320362 0.103768 H -1.653775 -4.087257 9.859579 0.168359 H -3.140517 -4.549138 9.997775 0.167035 H -4.832328 -2.573068 9.965978 0.116808 H -4.612041 -3.209327 11.383399 0.113513 H -4.433849 -0.454990 10.817164 0.116816 H -5.597332 -1.126103 11.629216 0.128313 H 2.844678 4.567537 1.161821 0.087482 H -1.990282 -0.527757 11.972870 0.131418 H 5.108592 4.962171 1.132470 0.116790 H 4.566141 2.884739 0.124743 0.103365 H -1.185945 -2.727732 11.624324 0.114624 H 1.414932 9.824326 0.760687 0.115436 H -6.816432 4.546004 11.290454 0.118339 H -4.575014 7.832763 11.500804 0.114566 H 3.595809 13.149961 1.065206 0.114260 H 1.186738 3.831599 8.208571 0.113091 H 2.617987 5.636197 8.231807 0.107634 H 5.593661 3.357927 6.857189 0.108623 H 4.180653 1.532918 6.759352 0.115066 H 3.355685 1.991251 10.068707 0.427973 H 2.219801 -1.610657 4.786702 0.271450 H -3.286098 2.843877 7.286452 0.276664 H 7.375792 10.634608 2.194007 0.267449 H -2.116293 13.659520 2.242926 0.164278 H 1.213625 -0.032730 3.157707 0.174504 H 2.997039 0.478719 4.440602 0.119523 H 3.757560 -0.050650 3.172383 0.105579 H 5.269240 0.065946 4.953026 0.126055 H 4.335284 -0.828185 5.842125 0.119516 H 5.710088 -1.692870 3.541719 0.101989 H 1.263942 11.157183 3.772861 0.131805 H 0.513668 11.585944 5.080215 0.108967 H -0.090639 12.499742 2.477736 0.108402 H -1.022842 11.601747 3.365612 0.123683 H -2.727839 2.118113 9.827782 0.162200 H -1.483869 2.212717 8.876312 0.177212 H -4.298474 3.777706 9.677357 0.106976 H -5.002935 2.686640 8.796819 0.124125 H -5.454229 4.220414 7.131135 0.108274 H -5.970395 4.834730 8.476401 0.133837 H -4.160016 6.189660 8.640279 0.100510 H -3.075867 5.106858 6.268941 0.119339 H -2.404623 6.223087 7.147033 0.128929 H -1.432968 4.129778 7.621545 0.118000 H -2.119474 4.709007 8.909332 0.103768 H 6.410562 12.824999 2.370115 0.168359 H 7.897304 13.286880 2.231919 0.167035 H 9.589115 11.310810 2.263716 0.116808 H 9.368828 11.947069 0.846295 0.113513 H 9.190636 9.192732 1.412530 0.116816 H 10.354119 9.863845 0.600478 0.128314 H 1.912109 4.170205 11.067873 0.087482 H 6.747069 9.265499 0.256824 0.131418 H -0.351805 3.775571 11.097224 0.116790 H 0.190646 5.853003 12.104951 0.103365 H 5.942732 11.465474 0.605370 0.114624 H 3.341855 -1.086584 11.469007 0.115436 H 11.573219 4.191738 0.939240 0.118339 H 9.331801 0.904979 0.728890 0.114567 H 1.160978 -4.412219 11.164488 0.114260 H 3.570049 4.906143 4.021123 0.113091 H 2.138800 3.101545 3.997887 0.107634 H -0.836874 5.379815 5.372505 0.108623 H 0.576134 7.204824 5.470342 0.115067 C 3.485267 9.738093 9.068318 -0.412662 C 1.313177 9.030964 8.170659 -0.076659 C 0.115611 9.409968 7.295012 -0.231514 C -0.586034 10.652760 7.806214 -0.126770 C 3.935578 -3.160943 8.015341 -0.236693 C 5.131014 -3.584742 8.840846 -0.078379 C -1.752789 11.059548 6.931791 0.658822 C 7.199501 6.672619 3.327700 -0.411597 C 9.206008 5.255192 3.463449 -0.078913 C 9.930618 4.160454 4.241258 -0.234687 C 9.084238 2.943362 4.471176 -0.123779 C 7.721582 3.305459 5.053310 -0.234893 C 7.045076 4.376933 4.209461 -0.073159 C 9.782095 1.866898 5.310133 0.651613 C -2.573865 -3.823997 9.694478 -0.401275 C -4.334627 -2.489816 10.793928 -0.073755 C -4.647257 -1.172344 11.434764 -0.227928 C 3.164916 5.234273 0.517316 -0.158773 C 4.644149 4.968461 0.281283 -0.226292 C -2.133099 -2.600803 11.789425 -0.077638 C 2.872326 6.614199 1.097004 0.653627 C 3.480360 10.751660 2.154872 0.565245 C 2.688705 11.336256 1.033409 -0.018765 C 1.630346 10.678542 0.462282 -0.113825 C -6.132570 5.033551 11.690364 -0.122230 C -5.875363 6.318041 11.280670 -0.013480 C -4.806145 6.994412 11.829783 -0.135689 C 2.940479 12.649792 0.637167 -0.139832 C -6.693954 6.954593 10.162876 0.562320 C 1.620076 1.309604 7.340262 0.579749 C 2.514399 2.489847 7.397742 -0.025582 C 2.061511 3.737491 7.905274 -0.127824 C 2.935312 4.811938 7.944409 -0.116049 C 4.247442 4.704410 7.576295 -0.003188 C 4.705092 3.451973 7.116459 -0.121497 C 3.854391 2.356924 7.044304 -0.135398 C 5.176982 5.848616 7.610539 0.583547 C 1.271520 -1.000351 3.161376 -0.412662 C 3.443610 -0.293222 4.059035 -0.076659 C 4.641176 -0.672226 4.934682 -0.231514 C 5.342821 -1.915018 4.423480 -0.126770 C 0.821209 11.898685 4.214353 -0.236693 C -0.374227 12.322484 3.388848 -0.078379 C 6.509576 -2.321806 5.297903 0.658822 C -2.442714 2.065123 8.901994 -0.411597 C -4.449221 3.482550 8.766245 -0.078913 C -5.173831 4.577288 7.988436 -0.234687 C -4.327451 5.794380 7.758518 -0.123779 C -2.964795 5.432283 7.176384 -0.234893 C -2.288289 4.360809 8.020233 -0.073159 C -5.025308 6.870844 6.919561 0.651613 C 7.330652 12.561739 2.535216 -0.401275 C 9.091414 11.227558 1.435766 -0.073755 C 9.404044 9.910086 0.794930 -0.227928 C 1.591871 3.503469 11.712378 -0.158772 C 0.112638 3.769281 11.948411 -0.226292 C 6.889886 11.338545 0.440269 -0.077638 C 1.884461 2.123543 11.132690 0.653627 C 1.276427 -2.013918 10.074822 0.565245 C 2.068082 -2.598514 11.196285 -0.018765 C 3.126441 -1.940800 11.767412 -0.113825 C 10.889357 3.704191 0.539330 -0.122230 C 10.632150 2.419701 0.949024 -0.013480 C 9.562932 1.743330 0.399911 -0.135689 C 1.816308 -3.912050 11.592527 -0.139832 C 11.450741 1.783149 2.066818 0.562320 C 3.136711 7.428138 4.889432 0.579749 C 2.242388 6.247895 4.831952 -0.025582 C 2.695276 5.000251 4.324420 -0.127824 C 1.821475 3.925804 4.285285 -0.116049 C 0.509345 4.033332 4.653399 -0.003188 C 0.051695 5.285769 5.113235 -0.121497 C 0.902396 6.380818 5.185390 -0.135398 C -0.420195 2.889126 4.619155 0.583547 N 2.262101 10.143625 8.275834 0.056694 N 7.882334 5.588229 4.111623 0.044081 N -2.870575 -2.621025 10.507753 0.046998 N 2.494686 -1.405883 3.953860 0.056694 N -3.125547 3.149513 8.118071 0.044081 N 7.627362 11.358767 1.721941 0.046998 O 6.123345 9.811892 9.370392 -0.797327 O 5.239128 9.737063 7.074878 -0.867958 O 8.447543 -3.044329 8.377340 -0.846183 O -2.551690 10.157099 6.589359 -0.645546 O 1.633711 -2.681288 6.594251 -0.636272 O 6.720902 9.243986 3.059869 -0.782610 O 6.918169 8.404256 5.351714 -0.853569 O 9.047926 8.570238 3.947745 -0.839520 O 9.092091 0.926274 5.734504 -0.631254 O -4.232996 2.013808 5.509477 -0.641985 O -6.507568 9.909681 7.306019 -0.845509 O -3.971317 -2.705676 7.690032 -0.828930 O -1.508789 -3.097974 7.249763 -0.858105 O 1.662903 6.888654 1.366057 -0.558067 O 3.823781 7.311959 1.259658 -0.439707 O 3.242369 9.589854 2.543776 -0.601312 O 4.322853 11.451759 2.745566 -0.625968 O -7.768312 6.447092 9.837566 -0.601707 O -6.234905 7.978342 9.580742 -0.620891 O 0.459022 1.419801 7.835565 -0.610892 O 2.009547 0.274322 6.797264 -0.601751 O 4.851953 6.883304 8.263604 -0.616826 O 6.262228 5.783106 6.997831 -0.605430 O -1.366558 -1.074150 2.859302 -0.797327 O -0.482341 -0.999321 5.154816 -0.867958 O -3.690756 11.782071 3.852354 -0.846184 O 7.308477 -1.419357 5.640335 -0.645545 O 3.123076 11.419030 5.635443 -0.636272 O -1.964115 -0.506244 9.169825 -0.782610 O -2.161382 0.333486 6.877980 -0.853569 O -4.291139 0.167504 8.281949 -0.839519 O -4.335304 7.811468 6.495190 -0.631254 O 8.989783 6.723934 6.720217 -0.641985 O 11.264355 -1.171939 4.923675 -0.845509 O 8.728104 11.443418 4.539662 -0.828930 O 6.265576 11.835716 4.979931 -0.858105 O 3.093884 1.849088 10.863637 -0.558067 O 0.933006 1.425783 10.970036 -0.439707 O 1.514418 -0.852112 9.685918 -0.601312 O 0.433934 -2.714017 9.484128 -0.625967 O 12.525099 2.290650 2.392128 -0.601707 O 10.991692 0.759400 2.648952 -0.620891 O 4.297765 7.317941 4.394129 -0.610892 O 2.747240 8.463420 5.432430 -0.601751 O -0.095166 1.854438 3.966090 -0.616827 O -1.505441 2.954636 5.231863 -0.605430 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 La 7.141131 8.057878 7.756561 1.891622 193.325079 0.58517297E+04 0.24069168E+06 26.069461 24.252276 1.078848 1.934767 0.999477 106.956903 302.548626 0.395073 0.376922 -1.194482 0.011167 0.034350 -0.058391 0.068659 0.009711 0.004285 -0.002213 -0.010166 0.139394 -0.034479 -0.012273 0.046752 28.834179 29.187086 -0.982327 4.534598 32.015914 -3.036114 25.299538 0.000088 2 La 4.811708 9.818693 4.688253 1.879972 177.591569 0.54431732E+04 0.22045806E+06 24.917605 23.610842 1.093126 1.936950 0.999652 107.276244 303.746532 0.393759 0.384063 -1.185733 0.038063 0.023577 0.055103 0.071000 0.004093 0.011258 0.006075 -0.008877 0.103126 -0.024547 -0.012915 0.037462 27.108672 29.493219 0.658611 3.394566 26.746661 -1.453789 25.086135 0.000102 3 La 9.513086 -1.310380 6.888253 2.030380 176.494797 0.50219947E+04 0.19738352E+06 22.353659 20.635234 1.426351 2.068513 0.999073 99.306541 268.185795 0.490115 0.317961 -1.255421 0.029551 -0.021300 0.019556 0.041345 -0.067549 -0.036920 0.032930 0.023548 0.204813 -0.102716 -0.000907 0.103623 24.015757 25.956871 2.659851 4.033718 26.265044 -1.631503 19.825356 0.000028 4 La -2.384344 0.679864 4.473133 1.891623 193.325031 0.58517277E+04 0.24069158E+06 26.069456 24.252271 1.078847 1.934767 0.999477 106.956860 302.548467 0.395073 0.376922 -1.194482 -0.011167 -0.034349 0.058390 0.068659 0.009710 0.004285 -0.002213 -0.010167 0.139389 -0.034478 -0.012273 0.046751 28.834172 29.187078 -0.982326 4.534596 32.015909 -3.036110 25.299530 0.000094 5 La -0.054921 -1.080951 7.541441 1.879971 177.591566 0.54431735E+04 0.22045809E+06 24.917607 23.610845 1.093125 1.936949 0.999652 107.276269 303.746639 0.393759 0.384063 -1.185733 -0.038061 -0.023577 -0.055103 0.070999 0.004094 0.011258 0.006075 -0.008876 0.103126 -0.024547 -0.012915 0.037462 27.108674 29.493218 0.658611 3.394565 26.746664 -1.453788 25.086138 0.000102 6 La -4.756299 10.048122 5.341441 2.030382 176.494450 0.50219815E+04 0.19738286E+06 22.353628 20.635205 1.426360 2.068515 0.999073 99.306438 268.185386 0.490115 0.317961 -1.255421 -0.029551 0.021301 -0.019556 0.041346 -0.067549 -0.036919 0.032930 0.023549 0.204811 -0.102717 -0.000906 0.103623 24.015723 25.956833 2.659848 4.033711 26.265007 -1.631504 19.825329 0.000035 7 P 5.058476 10.406113 8.450719 1.333397 62.011481 0.12118531E+04 0.36373682E+05 12.760035 11.099416 0.241183 1.866348 0.999637 49.128477 153.443583 0.535288 0.381225 -1.101103 0.061444 0.047105 -0.020027 0.079971 0.028286 -0.002457 0.017891 0.001205 0.146256 -0.054741 0.001646 0.053095 13.811797 16.591639 0.216212 0.618804 13.000237 0.341892 11.843516 -0.000003 8 P 7.561960 8.351002 3.967313 1.328867 56.477592 0.10774888E+04 0.31534277E+05 12.606446 11.013128 0.300103 1.885458 0.999650 49.034406 153.280423 0.495788 0.422124 -1.068984 0.025756 0.068407 0.021618 0.076225 0.016343 0.001637 -0.016786 -0.015798 0.101289 -0.036650 -0.003157 0.039807 13.669425 12.735778 -0.557780 0.281399 15.412213 -0.897949 12.860282 -0.000005 9 P -2.805664 -3.624707 7.874700 1.366562 55.251766 0.10062596E+04 0.29061049E+05 12.611300 10.799263 0.190984 1.860837 0.999408 48.611821 152.846350 0.487973 0.434620 -1.057176 -0.016587 -0.000071 -0.076152 0.077938 0.015988 0.027831 -0.024967 -0.014886 -0.115055 -0.060623 0.022849 0.037774 13.950684 13.493344 0.929161 -0.068819 14.872264 1.395470 13.486444 -0.000006 10 P -0.301689 -1.668371 3.778975 1.333397 62.011504 0.12118537E+04 0.36373707E+05 12.760037 11.099418 0.241181 1.866348 0.999637 49.128491 153.443661 0.535288 0.381225 -1.101103 -0.061444 -0.047105 0.020027 0.079971 0.028286 -0.002457 0.017891 0.001205 0.146255 -0.054741 0.001646 0.053094 13.811800 16.591642 0.216211 0.618804 13.000240 0.341892 11.843518 -0.000003 11 P -2.805173 0.386740 8.262381 1.328867 56.477606 0.10774891E+04 0.31534289E+05 12.606447 11.013128 0.300103 1.885459 0.999650 49.034412 153.280436 0.495788 0.422124 -1.068984 -0.025756 -0.068407 -0.021619 0.076225 0.016343 0.001637 -0.016786 -0.015798 0.101288 -0.036650 -0.003157 0.039807 13.669426 12.735778 -0.557780 0.281400 15.412215 -0.897949 12.860283 -0.000005 12 P 7.562451 12.362449 4.354994 1.366562 55.251749 0.10062593E+04 0.29061036E+05 12.611296 10.799260 0.190983 1.860837 0.999408 48.611803 152.846289 0.487973 0.434620 -1.057176 0.016587 0.000071 0.076152 0.077938 0.015989 0.027831 -0.024967 -0.014886 -0.115055 -0.060623 0.022849 0.037774 13.950680 13.493340 0.929160 -0.068821 14.872258 1.395469 13.486442 -0.000006 13 H 1.401102 6.746491 2.160987 0.427973 0.473100 0.28288240E+01 0.21932141E+02 1.106800 1.065573 -1.297538 2.446346 0.999915 2.204126 5.927839 0.524855 1.505190 -0.664702 -0.016361 -0.000172 0.023340 0.028504 -0.002401 -0.010194 -0.002036 0.020050 0.004938 -0.012235 -0.004086 0.016320 1.123316 1.038811 0.009918 -0.242636 0.939139 -0.044962 1.391999 -0.000003 14 H 2.536986 10.348399 7.442992 0.271450 0.498833 0.32569232E+01 0.26426518E+02 1.190178 1.178126 -1.142583 2.433714 0.999289 2.872919 8.173733 0.472353 1.598112 -0.648136 0.010655 0.004030 -0.035946 0.037708 -0.002539 0.001040 0.003736 -0.000047 0.000770 -0.005034 0.000926 0.004108 1.199708 1.141067 0.026050 -0.139275 1.079490 -0.106491 1.378567 -0.000001 15 H 8.042885 5.893865 4.943242 0.276664 0.492711 0.32007309E+01 0.25868484E+02 1.182370 1.169783 -1.138034 2.438418 0.999380 2.851328 8.107250 0.472706 1.603219 -0.647352 0.001747 0.010846 0.035869 0.037513 -0.002851 -0.003344 -0.002179 0.001948 0.000232 -0.005597 0.001568 0.004029 1.193073 1.071518 0.017002 0.102208 1.127539 0.140299 1.380164 -0.000001 16 H -2.619005 -1.896866 10.035687 0.267449 0.508105 0.32643766E+01 0.26521849E+02 1.204148 1.176528 -1.116192 2.435195 0.998893 2.957377 8.440033 0.474096 1.590142 -0.648464 0.009904 0.023390 -0.014280 0.029139 -0.003188 0.001419 0.004697 0.008749 -0.007210 -0.008296 0.001679 0.006616 1.224466 1.049658 0.114178 -0.091939 1.382355 -0.230776 1.241386 -0.000001 17 H 6.873080 -4.921778 9.986768 0.164278 0.931173 0.70505229E+01 0.66602168E+02 1.551231 1.534225 -0.720942 2.560657 0.999919 3.083410 8.278296 0.517906 1.251953 -0.717777 0.005035 0.005921 0.029670 0.030671 -0.005984 0.009382 0.003542 -0.001416 0.030896 -0.014790 0.000158 0.014632 1.547157 1.412459 -0.059794 -0.010859 1.363729 0.188955 1.865284 -0.000002 18 H 3.543162 8.770472 9.071987 0.174504 1.016372 0.78143121E+01 0.76791015E+02 1.716186 1.667636 -1.383343 2.253693 0.993944 3.489844 9.996378 0.467029 1.334574 -0.696732 0.008042 -0.028627 0.003220 0.029909 -0.003722 0.009823 -0.004617 -0.001996 0.015482 -0.010014 -0.003792 0.013806 1.735782 1.587877 -0.182032 0.032792 2.209444 0.055409 1.410026 -0.000001 19 H 1.759748 8.259023 7.789092 0.119523 0.991270 0.72507923E+01 0.69748717E+02 1.667614 1.590059 -0.946376 2.427941 0.997305 3.532301 9.924936 0.486948 1.307593 -0.702143 0.012795 -0.030264 -0.019687 0.038304 0.001896 -0.003249 0.006143 -0.006440 -0.044194 -0.016761 0.004598 0.012163 1.712300 1.585186 -0.374899 -0.146508 2.049297 0.328794 1.502418 -0.000002 20 H 0.999227 8.788392 9.057311 0.105579 1.015919 0.78339085E+01 0.75135398E+02 1.564132 1.551995 -0.617330 2.573452 0.999898 3.217092 8.391937 0.553868 1.153011 -0.740915 -0.018337 -0.010176 0.025257 0.032829 0.011579 -0.001888 -0.003569 0.002139 0.005242 -0.012638 0.000485 0.012153 1.557748 1.416604 0.046066 -0.219834 1.403513 -0.168871 1.853126 -0.000004 21 H -0.512453 8.671796 7.276668 0.126054 0.970172 0.71450399E+01 0.67659521E+02 1.572378 1.524322 -0.705778 2.538311 0.999543 3.289414 8.816322 0.530398 1.219495 -0.723153 -0.024215 -0.018033 0.002245 0.030275 0.006532 -0.001858 -0.002140 -0.005374 -0.010847 -0.005360 -0.004116 0.009475 1.588011 1.661878 0.341549 -0.004090 1.843411 0.043675 1.258744 -0.000003 22 H 0.421503 9.565927 6.387569 0.119516 0.991915 0.77961454E+01 0.76504276E+02 1.681880 1.661344 -0.950293 2.424513 0.996321 3.606454 10.295095 0.470143 1.327610 -0.698224 0.008445 0.008368 -0.027448 0.029912 0.000749 0.001950 -0.003217 0.002717 0.032614 -0.007697 -0.003947 0.011644 1.686360 1.518562 -0.022698 -0.256727 1.558502 -0.092637 1.982015 -0.000003 23 H -0.953301 10.430612 8.687975 0.101989 1.085205 0.88690350E+01 0.89601506E+02 1.763481 1.752795 -0.987095 2.400753 0.995289 3.730520 10.694835 0.466713 1.299024 -0.704246 -0.012257 -0.011128 0.031030 0.035170 0.007377 -0.006574 -0.002388 -0.004497 -0.003059 -0.009482 -0.001720 0.011202 1.772011 1.697106 -0.024143 -0.321564 1.508152 -0.031471 2.110777 -0.000002 24 H 3.492845 -2.419441 8.456833 0.131806 1.062565 0.81520478E+01 0.81219313E+02 1.789414 1.719871 -1.192964 2.317758 0.993756 3.693587 10.764051 0.451812 1.360680 -0.691168 -0.015532 0.022544 0.012644 0.030155 0.001493 -0.000384 0.006921 -0.003069 -0.020641 -0.010144 0.001762 0.008383 1.833169 1.783251 -0.441399 -0.298178 1.947305 0.339858 1.768953 -0.000002 25 H 4.243119 -2.848202 7.149479 0.108967 0.932375 0.70062437E+01 0.67421577E+02 1.653850 1.603319 -1.089830 2.351945 0.994134 3.749618 10.850217 0.462601 1.375897 -0.687083 0.008347 0.008730 -0.024992 0.027757 0.007306 -0.001679 -0.004549 -0.003264 0.015735 -0.010275 0.000555 0.009720 1.681155 1.466074 0.046794 -0.249612 1.448413 -0.293965 2.128978 -0.000001 26 H 4.847426 -3.762000 9.751958 0.108402 1.017359 0.79137706E+01 0.77613007E+02 1.682938 1.651248 -0.902884 2.443563 0.997286 3.568449 10.040588 0.483374 1.292029 -0.706033 -0.017551 0.000838 0.028099 0.033141 -0.003426 -0.005201 -0.001504 -0.006731 0.016346 -0.009470 0.002018 0.007452 1.693363 1.526688 -0.043574 -0.300536 1.362054 -0.042378 2.191347 -0.000001 27 H 5.779629 -2.864005 8.864082 0.123683 1.062559 0.82830739E+01 0.81234054E+02 1.672614 1.646056 -0.714952 2.543865 0.999629 3.283598 8.900967 0.509132 1.226673 -0.723465 0.017877 0.035152 -0.001189 0.039454 0.001168 -0.000196 0.003713 -0.020238 -0.029821 -0.010504 -0.005185 0.015689 1.664777 1.881340 0.350779 0.003873 1.736845 0.011638 1.376146 -0.000005 28 H 7.484626 6.619629 2.401912 0.162200 0.859568 0.64553683E+01 0.60320179E+02 1.528033 1.513181 -0.787757 2.529935 0.999495 3.219911 8.917272 0.492802 1.330124 -0.699140 0.002693 0.005066 -0.028662 0.029230 -0.007036 -0.001902 -0.008837 0.003648 0.026384 -0.014615 0.001620 0.012995 1.531716 1.373856 -0.045430 -0.132846 1.368425 -0.075393 1.852867 -0.000003 29 H 6.240656 6.525025 3.353382 0.177212 0.854524 0.63324719E+01 0.60069330E+02 1.628749 1.579913 -1.412837 2.241061 0.993071 3.640149 10.837999 0.436820 1.478169 -0.667546 -0.029070 0.002156 -0.000342 0.029152 -0.003316 0.004141 -0.009270 0.003526 0.004507 -0.009991 -0.001639 0.011630 1.658378 2.150476 -0.027105 -0.022908 1.438386 -0.038791 1.386271 -0.000001 30 H 9.055261 4.960036 2.552337 0.106976 0.998037 0.77496056E+01 0.75482009E+02 1.646782 1.622319 -0.896123 2.441934 0.997772 3.556095 9.918276 0.493763 1.273574 -0.709738 0.003291 -0.015609 -0.028713 0.032847 0.000753 0.001602 0.004235 0.009268 0.011881 -0.008104 0.001805 0.006299 1.653333 1.374652 -0.061928 0.044760 1.446660 0.229221 2.138687 -0.000002 31 H 9.759722 6.051102 3.432875 0.124125 1.043721 0.81144378E+01 0.79204186E+02 1.653636 1.629948 -0.709245 2.546403 0.999696 3.277204 8.874388 0.511089 1.227779 -0.723008 0.030556 0.025659 0.000424 0.039903 0.006592 -0.005463 -0.000752 0.016446 -0.026953 -0.010410 -0.005783 0.016193 1.646692 1.563439 0.266613 0.010715 1.998831 -0.027939 1.377806 -0.000005 32 H 10.211016 4.517328 5.098559 0.108274 0.930060 0.69298302E+01 0.66509464E+02 1.652247 1.595038 -1.083538 2.355181 0.994168 3.743862 10.822272 0.463548 1.376737 -0.686919 0.006872 0.008428 0.025085 0.027340 0.006708 0.004517 0.002471 -0.002837 0.013763 -0.009458 0.000015 0.009443 1.687223 1.467145 0.059137 0.311412 1.464941 0.279765 2.129584 -0.000000 33 H 10.727182 3.903012 3.753293 0.133837 1.056157 0.81632766E+01 0.81339823E+02 1.782373 1.721725 -1.199231 2.318212 0.993693 3.667497 10.680282 0.451412 1.361740 -0.691197 0.024725 -0.011079 -0.013878 0.030441 0.002522 -0.007503 -0.000306 0.001745 -0.018811 -0.010292 0.001465 0.008827 1.810602 2.047130 -0.317262 -0.359250 1.583031 0.191048 1.801643 -0.000001 34 H 8.916803 2.548082 3.589415 0.100509 1.113675 0.92316226E+01 0.94060990E+02 1.784579 1.780974 -0.975927 2.404157 0.995468 3.738735 10.710921 0.466559 1.288453 -0.706755 -0.007978 -0.012180 -0.031462 0.034668 0.008541 0.001078 0.005500 -0.000659 -0.002113 -0.009423 -0.001472 0.010895 1.786074 1.545890 -0.046484 0.020203 1.699685 0.292990 2.112647 -0.000002 35 H 7.832654 3.630884 5.960753 0.119339 0.994075 0.78290828E+01 0.76882829E+02 1.682706 1.663676 -0.945299 2.427389 0.996308 3.600816 10.271490 0.470468 1.325738 -0.698704 0.006692 0.009801 0.027871 0.030293 0.000365 0.003295 -0.001229 -0.001891 0.033831 -0.007302 -0.004642 0.011944 1.685847 1.591300 0.008889 0.083718 1.489729 0.227901 1.976512 -0.000002 36 H 7.161410 2.514655 5.082661 0.128929 0.957387 0.70388209E+01 0.66535317E+02 1.570949 1.522871 -0.717988 2.536149 0.999479 3.293596 8.876538 0.524440 1.235542 -0.719377 -0.011964 -0.027896 -0.001997 0.030419 0.007508 0.000618 0.001892 -0.000692 -0.008568 -0.006316 -0.002896 0.009212 1.587861 1.658506 0.330781 -0.052574 1.843789 -0.032983 1.261287 -0.000003 37 H 6.189755 4.607964 4.608149 0.118000 0.995844 0.73505392E+01 0.71164125E+02 1.690952 1.615010 -1.021956 2.392315 0.996258 3.611975 10.282104 0.475447 1.330645 -0.696980 -0.030871 0.004385 0.020325 0.037221 0.003186 -0.006788 0.001884 0.002795 -0.042407 -0.016344 0.004820 0.011525 1.735630 2.220052 -0.216589 -0.353242 1.443894 0.028912 1.542945 -0.000002 38 H 6.876261 4.028735 3.320362 0.103768 0.981549 0.75243342E+01 0.71686430E+02 1.547653 1.535889 -0.613088 2.575294 0.999919 3.236681 8.509140 0.546833 1.175663 -0.734811 -0.005051 -0.021649 -0.025492 0.033824 0.010822 0.002160 0.004670 -0.014184 0.007908 -0.014263 0.000311 0.013952 1.544009 1.376786 0.016488 0.147871 1.388729 0.185813 1.866512 -0.000004 39 H -1.653775 -4.087257 9.859579 0.168359 0.966921 0.74356834E+01 0.72690862E+02 1.710475 1.667753 -1.194125 2.338051 0.995658 3.544621 10.368259 0.446656 1.402729 -0.683166 0.026613 -0.013202 -0.000061 0.029708 -0.010556 -0.002843 0.008897 -0.004526 -0.015177 -0.011568 -0.005289 0.016857 1.729351 2.169773 -0.137197 0.068079 1.556225 0.057424 1.462057 -0.000003 40 H -3.140517 -4.549138 9.997775 0.167035 1.039593 0.81360766E+01 0.81453183E+02 1.794677 1.741314 -1.452224 2.209956 0.993572 3.747208 11.138891 0.437767 1.397559 -0.682915 -0.015538 -0.022965 0.008899 0.029121 0.003723 -0.009308 0.002562 -0.003572 -0.002202 -0.011816 0.003472 0.008344 1.826636 1.784189 0.348392 -0.048510 2.201101 -0.008329 1.494617 -0.000001 41 H -4.832328 -2.573068 9.965978 0.116808 0.995668 0.73752261E+01 0.72158063E+02 1.745877 1.658068 -1.274462 2.265445 0.993506 3.901446 11.523317 0.447853 1.397850 -0.681816 -0.022370 -0.001796 -0.026067 0.034396 -0.003002 0.001319 0.002271 0.014185 -0.000875 -0.008330 0.000392 0.007938 1.804254 1.695160 0.135553 0.472441 1.461280 0.246246 2.256322 -0.000001 42 H -4.612041 -3.209327 11.383399 0.113513 1.042697 0.82685997E+01 0.80863154E+02 1.634239 1.630272 -0.688663 2.550104 0.999629 3.287301 8.829217 0.519599 1.205367 -0.728380 -0.020731 -0.021215 0.021001 0.036344 0.000362 -0.011307 -0.009185 0.006092 -0.019107 -0.016741 0.001903 0.014839 1.619726 1.456500 0.187188 -0.113192 1.736718 -0.232494 1.665960 -0.000002 43 H -4.433849 -0.454990 10.817164 0.116816 1.003916 0.78657463E+01 0.77177896E+02 1.679756 1.656042 -0.907596 2.439385 0.997533 3.584947 10.155043 0.477441 1.307476 -0.702541 0.010605 0.020136 -0.017074 0.028451 0.002665 0.000201 -0.001331 -0.012769 -0.014634 -0.005257 -0.004212 0.009469 1.680509 1.384668 0.113773 -0.140324 1.814402 -0.361760 1.842456 -0.000003 44 H -5.597332 -1.126103 11.629216 0.128313 1.040408 0.79185469E+01 0.75998817E+02 1.580314 1.554135 -0.671691 2.555359 0.999872 3.147104 8.158507 0.557932 1.143834 -0.743888 -0.027377 -0.002405 0.007304 0.028436 0.003864 -0.001134 -0.001099 0.010947 -0.018166 -0.006364 -0.003490 0.009854 1.567753 1.975237 -0.022260 -0.167197 1.319081 0.075193 1.408941 -0.000006 45 H 2.844678 4.567537 1.161821 0.087482 1.122263 0.92181885E+01 0.93311646E+02 1.745890 1.739808 -0.866221 2.439880 0.997017 3.718958 10.407309 0.491391 1.231369 -0.719238 -0.007411 -0.028499 0.017249 0.034127 0.003258 0.002246 -0.008900 0.006248 -0.004187 -0.011805 0.004655 0.007150 1.743836 1.511438 0.121173 -0.239671 1.680379 -0.247827 2.039691 -0.000001 46 H -1.990282 -0.527757 11.972870 0.131418 0.935862 0.73442896E+01 0.71054403E+02 1.623018 1.617579 -0.968943 2.422946 0.997468 3.520353 10.002130 0.473863 1.336018 -0.696613 0.010098 0.024281 -0.019783 0.032907 0.002578 -0.004492 -0.007854 0.004046 -0.017222 -0.011321 0.001056 0.010265 1.615859 1.457357 0.180789 -0.149700 1.710404 -0.228296 1.679815 -0.000003 47 H 5.108592 4.962171 1.132470 0.116790 0.957693 0.69603504E+01 0.65837567E+02 1.592589 1.529303 -0.660329 2.554757 0.999682 3.372994 9.197259 0.513897 1.260048 -0.713373 0.007652 0.004735 0.024034 0.025663 -0.000627 0.002123 0.001961 0.005685 0.023092 -0.007094 -0.001303 0.008397 1.626496 1.495969 -0.003130 0.385191 1.288029 0.069618 2.095490 -0.000003 48 H 4.566141 2.884739 0.124743 0.103365 1.015840 0.78571334E+01 0.75337989E+02 1.556807 1.548527 -0.616186 2.571181 0.999933 3.217432 8.364126 0.558150 1.144471 -0.743042 -0.009853 -0.019052 0.023159 0.031566 0.006010 0.003190 -0.004497 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0.044349 0.014714 -0.031132 0.018011 -0.018464 -0.024091 -0.046755 0.021325 0.025430 11.606130 10.030762 -0.820273 -1.545690 9.011242 -0.095350 15.776385 -0.000033 213 O -4.291139 0.167504 8.281949 -0.839519 38.126292 0.75878877E+03 0.19804834E+05 8.848374 8.476786 0.151737 2.053311 0.996480 31.365037 84.825725 0.660820 0.355118 -1.146529 -0.030279 0.007168 0.031309 0.044141 -0.003866 -0.014219 -0.011647 0.015106 -0.024062 -0.023047 0.003796 0.019250 9.039223 10.940673 1.660415 0.986045 8.909881 0.141836 7.267115 -0.000021 214 O -4.335304 7.811468 6.495190 -0.631254 36.762399 0.55785334E+03 0.13511560E+05 8.664483 7.257379 0.407592 2.165845 0.996716 28.376257 74.449167 0.714249 0.354055 -1.144920 -0.003912 -0.040631 0.051559 0.065761 0.035392 -0.035373 0.042665 -0.065257 0.075174 -0.084222 0.018881 0.065341 9.558521 8.034875 2.599625 -0.594602 14.600359 -2.735454 6.040328 -0.000021 215 O 8.989783 6.723934 6.720217 -0.641985 42.026800 0.71039260E+03 0.18249847E+05 9.555809 8.274392 0.022344 2.053384 0.990952 28.841871 77.540694 0.659691 0.361414 -1.140803 0.032195 -0.017329 -0.018294 0.040884 0.017586 0.018241 0.054515 0.099906 0.014533 -0.085577 0.017606 0.067971 10.598467 15.957554 -1.392766 2.516847 8.160087 0.041870 7.677761 -0.000018 216 O 11.264355 -1.171939 4.923675 -0.845509 51.195021 0.96260340E+03 0.26696135E+05 11.016997 9.656348 -0.379371 1.889821 0.994100 32.338389 90.504671 0.607989 0.363253 -1.138693 0.022805 0.045534 -0.000101 0.050926 -0.017608 0.037732 0.009703 -0.026455 -0.002053 -0.051031 0.018438 0.032592 12.391921 8.735093 2.854796 0.323679 18.997907 2.706920 9.442763 -0.000031 217 O 8.728104 11.443418 4.539662 -0.828930 46.872802 0.96791940E+03 0.26883703E+05 10.341693 9.726917 -0.274063 1.916305 0.993743 32.080526 89.884542 0.601608 0.366558 -1.135985 0.015004 -0.006873 0.005055 0.017260 0.017027 -0.017165 0.015372 -0.008573 0.025310 -0.034190 0.013105 0.021085 10.869322 12.584871 -3.049008 2.134425 10.606826 -0.956485 9.416269 -0.000016 218 O 6.265576 11.835716 4.979931 -0.858105 50.367736 0.99219404E+03 0.27738537E+05 10.875301 9.808571 -0.381155 1.881958 0.994793 32.757496 92.183908 0.602522 0.363619 -1.137887 -0.037067 -0.033521 0.005939 0.050327 -0.008509 0.000255 -0.034604 0.043700 -0.005504 -0.047904 0.018588 0.029316 11.838619 15.838654 4.255826 -1.795123 10.454496 -0.126305 9.222706 -0.000034 219 O 3.093884 1.849088 10.863637 -0.558067 21.152996 0.31426967E+03 0.66415875E+04 5.913101 5.338663 0.457883 2.248535 0.997596 24.872800 62.389203 0.852203 0.340090 -1.148302 -0.072928 -0.025446 0.048196 0.091043 -0.024736 -0.073673 -0.013046 0.132927 0.094245 -0.093892 -0.022014 0.115906 6.061537 7.124286 -0.915305 -2.196191 4.615658 0.424607 6.444668 -0.000012 220 O 0.933006 1.425783 10.970036 -0.439707 25.061371 0.39058417E+03 0.86208182E+04 6.589509 6.018833 1.179881 2.482282 0.999171 24.657363 60.993699 0.797868 0.347809 -1.154404 -0.005486 -0.027896 -0.033147 0.043669 0.029136 0.041699 -0.041110 0.000804 0.199876 -0.085054 -0.004179 0.089233 6.770886 6.691499 2.188081 0.651179 8.162957 1.593543 5.458202 -0.000010 221 O 1.514418 -0.852112 9.685918 -0.601312 37.881367 0.62313922E+03 0.15537678E+05 8.954988 7.772395 0.310492 2.132929 0.995630 28.739696 76.851492 0.675693 0.363543 -1.135807 -0.010889 0.002537 0.044054 0.045451 -0.020732 -0.073904 -0.017273 -0.074942 -0.071578 -0.103343 0.048330 0.055012 9.774002 6.139620 0.034783 0.710010 14.429652 -2.916742 8.752735 -0.000019 222 O 0.433934 -2.714017 9.484128 -0.625967 37.245702 0.61470036E+03 0.15259390E+05 8.820722 7.692053 0.323700 2.149134 0.993243 28.433695 75.610106 0.683565 0.360954 -1.139010 0.022710 0.005642 0.022889 0.032733 0.011851 -0.000624 0.076672 0.082164 -0.020670 -0.101091 0.041700 0.059391 9.589726 11.900135 1.623158 3.508311 7.187400 1.019118 9.681642 -0.000020 223 O 12.525099 2.290650 2.392128 -0.601707 32.098756 0.51354539E+03 0.12218956E+05 7.956365 6.988186 0.370780 2.152380 0.996498 28.285927 74.252268 0.721887 0.356600 -1.139574 -0.012892 -0.003615 -0.025688 0.028968 -0.001810 0.002645 0.080667 0.069152 -0.071838 -0.104011 0.046584 0.057427 8.567844 11.612012 1.159964 3.404762 6.056451 -0.047855 8.035070 -0.000016 224 O 10.991692 0.759400 2.648952 -0.620891 36.735551 0.59520001E+03 0.14640573E+05 8.723244 7.534671 0.461885 2.190468 0.994994 28.354486 74.785310 0.696168 0.357682 -1.142864 -0.005473 0.012809 -0.025550 0.029100 0.004371 -0.074196 -0.019745 -0.106408 0.008353 -0.105824 0.034162 0.071661 9.609830 6.330285 0.144657 0.438294 13.060019 -4.089527 9.439185 -0.000018 225 O 4.297765 7.317941 4.394129 -0.610892 40.004559 0.65691563E+03 0.16554367E+05 9.275873 7.950441 0.285258 2.138324 0.993380 28.427378 75.773877 0.673595 0.360831 -1.140898 -0.020546 -0.021672 0.003276 0.030043 -0.019607 -0.012152 -0.040440 0.142622 0.112217 -0.104904 0.045489 0.059415 10.277927 15.200753 1.150093 -2.779840 8.328690 0.014406 7.304338 -0.000023 226 O 2.747240 8.463420 5.432430 -0.601751 38.481732 0.59088947E+03 0.14529465E+05 9.047589 7.551129 0.298411 2.149712 0.993017 27.986078 74.155391 0.688357 0.361867 -1.137874 -0.010500 -0.036377 -0.002746 0.037961 -0.040402 0.024708 0.020380 -0.077417 0.135606 -0.085798 0.029938 0.055860 10.215081 7.560339 -0.924095 -1.656264 15.156270 3.514937 7.928634 -0.000022 227 O -0.095166 1.854438 3.966090 -0.616827 35.217430 0.56332674E+03 0.13694147E+05 8.506353 7.339085 0.469501 2.189908 0.995732 28.416005 74.987779 0.702711 0.358554 -1.139922 0.006692 0.030278 0.006319 0.031646 -0.055147 0.044496 0.024076 -0.110026 0.097956 -0.111775 0.048375 0.063400 9.222747 7.517996 -0.120661 -0.483123 13.379861 2.915405 6.770385 -0.000021 228 O -1.505441 2.954636 5.231863 -0.605430 38.794023 0.59836131E+03 0.14750576E+05 9.096660 7.591375 0.310621 2.153229 0.992786 28.035604 74.234394 0.687942 0.361167 -1.139112 0.028578 0.018485 -0.005865 0.034537 -0.017933 -0.023503 -0.045287 0.101412 0.114032 -0.091331 0.027677 0.063654 10.347017 15.426864 1.870714 -3.527140 7.774462 0.312623 7.839725 -0.000020 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is -0.001143 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= 33634 The rms potential error without charges in kcal/mol is= 8.83523 The rms potential error with partial charges in kcal/mol is= 1.18871 The RRMSE value at monopole order= 0.13454 The rms potential error with partial charges and cloud penetration in kcal/mol is= 1.17906 The RRMSE value at monopole order with cloud penetration is= 0.13345 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.48999 The RRMSE value at dipole order= 0.05546 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.48418 The RRMSE value at dipole order with cloud penetration= 0.05480 ****************************************************** 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.