138 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 11.257700 0.000000 0.000000 }, { -3.193215 10.795332 0.000000 }, { -2.146620 -2.873521 20.636613 }] Mg 4.976360 -0.643474 6.353188 1.443916 Mg 9.019752 4.769117 3.965119 1.443916 Mg 0.941505 8.565285 14.283425 1.443916 Mg -3.101887 3.152694 16.671494 1.443916 Mg 7.142854 1.954652 5.159153 1.417167 Mg -1.224989 5.967159 15.477460 1.417167 H 6.962451 0.196831 2.253518 0.123396 H 2.990153 -0.265085 2.175099 0.119469 H 8.247160 0.231766 0.103183 0.100425 H 4.405638 9.330416 9.690953 0.124008 H -0.891856 0.117215 7.290915 0.120336 H 5.117968 8.409270 11.894944 0.121150 H 4.987758 5.630896 10.132577 0.112724 H 5.713895 4.402724 8.339255 0.105497 H 2.642976 1.892329 8.714842 0.116503 H 8.777308 2.626247 8.064788 0.123396 H 8.093522 6.566419 8.143207 0.119469 H 9.108212 1.384393 10.215123 0.100425 H -0.706382 2.487332 0.627353 0.124008 H 6.625802 10.180550 3.027391 0.120337 H -1.767637 -0.807982 19.059976 0.121150 H 3.006311 2.978479 0.185730 0.112724 H 4.390007 2.630533 1.979051 0.105497 H 5.926239 6.287392 1.603465 0.116503 H -1.044586 7.724980 18.383095 0.123396 H 2.927712 8.186896 18.461514 0.119467 H -2.329295 7.690045 20.533430 0.100423 H 1.512227 -1.408605 10.945660 0.124008 H 6.809721 7.804596 13.345698 0.120336 H 0.799897 -0.487459 8.741669 0.121150 H 0.930107 2.290915 10.504036 0.112724 H 0.203970 3.519087 12.297358 0.105497 H 3.274889 6.029482 11.921771 0.116503 H -2.859443 5.295564 12.571825 0.123396 H -2.175657 1.355392 12.493406 0.119467 H -3.190347 6.537418 10.421490 0.100423 H 6.624247 5.434479 20.009260 0.124008 H -0.707937 -2.258739 17.609222 0.120337 H 7.685502 8.729793 1.576637 0.121150 H 2.911554 4.943332 20.450883 0.112724 H 1.527858 5.291278 18.657562 0.105497 H -0.008374 1.634419 19.033148 0.116503 C 6.232543 0.072710 0.369395 0.087455 C 6.175436 0.092713 1.768558 -0.147654 C 4.999224 -0.038103 2.428929 -0.008471 C 3.794814 -0.173513 1.719030 -0.113951 C 5.297160 -2.704486 20.275472 -0.133729 C 4.960304 -0.096231 3.939529 0.621482 C 6.317495 9.201216 10.479272 0.084661 C 8.484319 -1.241064 9.517606 -0.168949 C 8.795624 -0.592268 8.370210 -0.025537 C -1.107602 -0.313244 8.087489 -0.108148 C 6.004665 8.586546 11.676196 -0.152739 C 7.725170 -0.114348 7.418862 0.650407 C 4.502451 4.887819 9.856046 -0.156865 C 4.941087 4.142814 8.787070 -0.112065 C 4.255748 3.005381 8.357828 -0.023363 C 3.108255 2.644765 9.001691 -0.174308 C 3.310902 4.528508 10.537055 0.083381 C 4.801957 2.157230 7.231069 0.663249 C 8.689294 3.361383 9.948911 0.087455 C 8.653915 3.410471 8.549749 -0.147654 C 8.445729 4.575479 7.889377 -0.008471 C 8.233950 5.768832 8.599277 -0.113951 C 8.940490 2.172570 10.679447 -0.133729 C 8.490430 4.629289 6.378777 0.621482 C -2.186815 -2.182876 20.475647 0.084661 C 10.587821 1.574738 0.800701 -0.168949 C 10.053972 1.092190 1.948096 -0.025537 C 10.170601 -0.285798 2.230818 -0.108148 C -1.686123 -1.708545 19.278724 -0.152739 C 9.292050 1.983118 2.899444 0.650407 C 3.581213 3.654625 0.462260 -0.156865 C 4.420038 3.445323 1.531237 -0.112065 C 5.316360 4.425144 1.960478 -0.023363 C 5.336683 5.627797 1.316616 -0.174308 C 1.441168 2.025633 20.417865 0.083381 C 6.284607 4.141944 3.087237 0.663249 C -0.314678 7.849101 20.267218 0.087451 C -0.257571 7.829098 18.868055 -0.147655 C 0.918641 7.959914 18.207684 -0.008474 C 2.123051 8.095324 18.917583 -0.113923 C 0.620705 10.626297 0.361141 -0.133701 C 0.957561 8.018042 16.697084 0.621482 C -0.399630 -1.279405 10.157341 0.084661 C -2.566454 9.162875 11.119007 -0.168949 C -2.877759 8.514079 12.266403 -0.025537 C -4.232233 8.235055 12.549124 -0.108147 C -0.086800 -0.664735 8.960417 -0.152739 C -1.807305 8.036159 13.217751 0.650407 C 1.415414 3.033992 10.780567 -0.156866 C 0.976778 3.778997 11.849543 -0.112065 C 1.662117 4.916430 12.278785 -0.023363 C 2.809610 5.277046 11.634922 -0.174309 C 2.606963 3.393303 10.099558 0.083379 C 1.115908 5.764581 13.405544 0.663249 C -2.771429 4.560428 10.687702 0.087451 C -2.736050 4.511340 12.086864 -0.147655 C -2.527864 3.346332 12.747236 -0.008474 C -2.316085 2.152979 12.037336 -0.113923 C -3.022625 5.749241 9.957166 -0.133701 C -2.572565 3.292522 14.257836 0.621482 C 8.104680 10.104687 0.160966 0.084661 C -4.669956 6.347073 19.835912 -0.168949 C -4.136107 6.829621 18.688517 -0.025537 C -1.059521 -2.587723 18.405795 -0.108147 C 7.603988 9.630356 1.357889 -0.152739 C -3.374185 5.938693 17.737169 0.650407 C 2.336652 4.267186 20.174353 -0.156866 C 1.497827 4.476488 19.105376 -0.112065 C 0.601505 3.496667 18.676135 -0.023363 C 0.581182 2.294014 19.319997 -0.174309 C 4.476697 5.896178 0.218748 0.083379 C -0.366742 3.779867 17.549376 0.663249 O 6.556419 -0.548631 7.614910 -0.721129 O 8.084433 0.677009 6.519106 -0.615577 O 5.957001 0.294602 4.613728 -0.715098 O 3.963823 -0.628431 4.489908 -0.648452 O 5.797575 2.597855 6.617336 -0.639547 O 4.205233 1.075126 7.024703 -0.721082 O 9.376983 3.227051 2.703396 -0.721129 O 8.635098 1.414145 3.799200 -0.615577 O 8.398360 3.562669 5.704579 -0.715098 O -2.539577 5.735800 5.828399 -0.648452 O 6.144484 3.062236 3.700970 -0.639547 O 7.153009 5.021097 3.293603 -0.721082 O -0.638554 8.470442 13.021703 -0.721129 O -2.166568 7.244802 14.117507 -0.615577 O -0.039136 7.627209 16.022885 -0.715097 O 5.147257 -2.245090 16.146705 -0.648453 O 0.120290 5.323956 14.019277 -0.639547 O 1.712632 6.846685 13.611910 -0.721082 O -3.459118 4.694760 17.933217 -0.721129 O -2.717233 6.507666 16.837413 -0.615577 O -2.480495 4.359142 14.932034 -0.715097 O -2.800258 2.186011 14.808214 -0.648453 O -0.226619 4.859575 16.935643 -0.639547 O -1.235144 2.900714 17.343010 -0.721082 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 Mg 4.976360 -0.643474 6.353188 1.443916 27.800160 0.47166437E+03 0.11332814E+05 10.466710 9.501552 -1.069718 1.803885 0.999561 17.963117 52.444141 0.355152 0.717773 -0.927481 -0.059369 -0.144269 0.064094 0.168660 0.038769 -0.102918 -0.061787 -0.117547 -0.126279 -0.144302 0.000886 0.143416 11.425691 9.846397 -0.269697 2.230263 9.953940 0.345394 14.476737 0.000002 2 Mg 9.019752 4.769117 3.965119 1.443916 27.800161 0.47166448E+03 0.11332817E+05 10.466710 9.501552 -1.069718 1.803885 0.999561 17.963119 52.444146 0.355152 0.717773 -0.927481 0.121504 0.097852 -0.064094 0.168660 0.064503 -0.030057 -0.116216 0.056451 -0.126279 -0.144302 0.000886 0.143416 11.425690 10.091997 -0.197046 -0.301401 9.708331 2.236631 14.476743 0.000002 3 Mg 0.941505 8.565285 14.283425 1.443916 27.800139 0.47166390E+03 0.11332800E+05 10.466703 9.501546 -1.069718 1.803885 0.999561 17.963113 52.444119 0.355152 0.717773 -0.927481 0.059369 0.144269 -0.064093 0.168660 0.038769 -0.102918 -0.061787 -0.117546 -0.126279 -0.144302 0.000886 0.143415 11.425684 9.846391 -0.269697 2.230263 9.953933 0.345393 14.476728 0.000002 4 Mg -3.101887 3.152694 16.671494 1.443916 27.800137 0.47166396E+03 0.11332801E+05 10.466703 9.501547 -1.069718 1.803885 0.999561 17.963113 52.444119 0.355152 0.717773 -0.927481 -0.121504 -0.097852 0.064093 0.168660 0.064503 -0.030057 -0.116216 0.056452 -0.126278 -0.144302 0.000886 0.143415 11.425683 10.091991 -0.197046 -0.301400 9.708325 2.236630 14.476733 0.000002 5 Mg 7.142854 1.954652 5.159153 1.417167 25.402211 0.33386983E+03 0.75211079E+04 10.248989 8.251503 -1.133735 1.749868 0.999213 19.714908 59.866925 0.355534 0.764751 -0.893116 0.008617 -0.006437 0.000000 0.010756 -0.005738 0.030028 0.040197 0.003394 -0.060182 -0.059609 0.016014 0.043595 12.674413 10.805145 -0.168365 -0.327345 10.705541 -0.438188 16.512554 0.000003 6 Mg -1.224989 5.967159 15.477460 1.417167 25.402215 0.33386988E+03 0.75211093E+04 10.248989 8.251503 -1.133735 1.749868 0.999213 19.714909 59.866926 0.355534 0.764751 -0.893116 -0.008617 0.006437 -0.000000 0.010756 -0.005738 0.030028 0.040197 0.003394 -0.060182 -0.059609 0.016014 0.043595 12.674414 10.805146 -0.168366 -0.327345 10.705542 -0.438188 16.512555 0.000003 7 H 6.962451 0.196831 2.253518 0.123396 1.031902 0.75435225E+01 0.74086917E+02 1.776829 1.674239 -1.307804 2.266386 0.993718 3.762900 11.069213 0.447555 1.393452 -0.683599 0.029511 0.005454 0.019320 0.035692 -0.000059 0.000824 -0.004953 0.013137 0.006321 -0.009704 0.003823 0.005881 1.828542 2.187219 0.112642 0.375287 1.415265 0.140064 1.883142 0.000001 8 H 2.990153 -0.265085 2.175099 0.119469 1.114992 0.81641421E+01 0.80506632E+02 1.774092 1.670107 -1.019056 2.401351 0.997705 3.476536 9.734343 0.484814 1.281178 -0.709173 -0.032681 -0.002240 0.018845 0.037791 0.001147 -0.001793 0.002336 0.023850 0.011899 -0.014286 0.003837 0.010448 1.817228 2.285993 0.121828 -0.333530 1.390967 -0.049842 1.774724 0.000001 9 H 8.247160 0.231766 0.103183 0.100425 1.048787 0.74169618E+01 0.72409747E+02 1.770801 1.637274 -1.428223 2.186972 0.992633 3.932321 11.467391 0.462900 1.355340 -0.689559 0.028513 0.000757 0.014782 0.032125 -0.001031 -0.002958 0.001105 0.020870 0.024212 -0.014562 0.004163 0.010400 1.850673 2.446861 0.112796 0.465542 1.372661 0.092725 1.732497 0.000001 10 H 4.405638 9.330416 9.690953 0.124008 1.172742 0.89314972E+01 0.89536647E+02 1.798610 1.720110 -1.097566 2.365110 0.997247 3.434288 9.507978 0.491824 1.242280 -0.718949 -0.034504 -0.008293 0.004668 0.035792 0.004299 -0.005236 -0.008186 0.011793 -0.003552 -0.011687 -0.000959 0.012647 1.820899 2.247958 0.173506 -0.006417 1.622008 -0.152992 1.592732 0.000001 11 H -0.891856 0.117215 7.290915 0.120336 1.079783 0.76941117E+01 0.73728678E+02 1.650198 1.555481 -0.898229 2.455988 0.999116 3.208927 8.466085 0.542033 1.179240 -0.734107 0.011921 0.019468 -0.036239 0.042829 0.007593 -0.007315 -0.010441 0.013275 0.017359 -0.015591 -0.002551 0.018142 1.696091 1.490189 0.011461 -0.053332 1.542463 -0.363455 2.055619 0.000001 12 H 5.117968 8.409270 11.894944 0.121150 1.038184 0.72819798E+01 0.69012627E+02 1.623213 1.524478 -0.813446 2.497803 0.999550 3.204029 8.481427 0.540011 1.196807 -0.729416 -0.033119 -0.007825 0.009678 0.035381 0.002514 0.000676 -0.011582 0.019544 0.012549 -0.018179 0.007799 0.010380 1.663844 2.131676 0.198566 -0.161873 1.442241 -0.090678 1.417615 0.000001 13 H 4.987758 5.630896 10.132577 0.112724 1.019745 0.73533751E+01 0.71133495E+02 1.707269 1.610555 -1.027320 2.390776 0.997077 3.589059 10.182300 0.478656 1.322804 -0.698648 0.018973 0.026317 0.009874 0.033912 0.007438 -0.008560 0.007951 -0.002238 0.000780 -0.016025 0.007298 0.008728 1.747169 1.808232 0.431299 0.055798 1.992108 0.248521 1.441166 0.000000 14 H 5.713895 4.402724 8.339255 0.105497 1.170279 0.86286100E+01 0.86626464E+02 1.841147 1.719790 -1.327739 2.236875 0.994457 3.799961 10.880559 0.474630 1.285409 -0.705689 0.028031 0.010666 -0.019188 0.035605 0.008316 -0.006462 -0.001133 -0.005315 0.004018 -0.011216 0.000486 0.010731 1.906987 2.423232 0.228545 -0.473989 1.546106 0.006500 1.751622 0.000001 15 H 2.642976 1.892329 8.714842 0.116503 1.099981 0.81140313E+01 0.79667175E+02 1.727594 1.639480 -1.139522 2.337106 0.996537 3.534685 9.786319 0.502177 1.242244 -0.716660 -0.017827 -0.026338 -0.013205 0.034436 0.010219 -0.002072 0.003637 0.005494 -0.005004 -0.011500 0.000058 0.011442 1.754426 1.777580 0.350372 -0.042370 1.935858 0.268156 1.549838 0.000000 16 H 8.777308 2.626247 8.064788 0.123396 1.031903 0.75435320E+01 0.74087026E+02 1.776830 1.674240 -1.307804 2.266386 0.993718 3.762901 11.069214 0.447556 1.393451 -0.683599 0.003141 -0.029846 -0.019320 0.035692 -0.003623 -0.004983 -0.000614 -0.010958 0.006321 -0.009704 0.003823 0.005881 1.828543 1.416097 -0.115453 0.027863 2.186387 0.399602 1.883144 0.000001 17 H 8.093522 6.566419 8.143207 0.119469 1.114993 0.81641505E+01 0.80506733E+02 1.774093 1.670108 -1.019056 2.401351 0.997705 3.476537 9.734346 0.484814 1.281178 -0.709173 -0.007122 0.031974 -0.018845 0.037791 -0.005524 0.002749 -0.001057 -0.021260 0.011899 -0.014286 0.003837 0.010448 1.817228 1.396703 -0.141220 0.046810 2.280257 -0.333969 1.774725 0.000001 18 H 9.108212 1.384393 10.215123 0.100425 1.048786 0.74169572E+01 0.72409694E+02 1.770801 1.637274 -1.428223 2.186972 0.992633 3.932321 11.467391 0.462900 1.355340 -0.689559 0.007362 -0.027556 -0.014782 0.032125 -0.006542 0.001899 -0.002523 -0.016390 0.024212 -0.014562 0.004163 0.010400 1.850672 1.397726 -0.197534 -0.043133 2.421794 0.472723 1.732496 0.000001 19 H -0.706382 2.487332 0.627353 0.124008 1.172741 0.89314971E+01 0.89536648E+02 1.798611 1.720110 -1.097566 2.365110 0.997247 3.434287 9.507976 0.491824 1.242280 -0.718949 -0.001835 0.035439 -0.004668 0.035792 0.000399 -0.006365 -0.007343 -0.014572 -0.003552 -0.011687 -0.000959 0.012647 1.820900 1.577983 -0.024670 -0.144888 2.291983 -0.049549 1.592733 0.000001 20 H 6.625802 10.180550 3.027391 0.120337 1.079782 0.76941039E+01 0.73728589E+02 1.650197 1.555480 -0.898229 2.455988 0.999116 3.208926 8.466083 0.542033 1.179240 -0.734107 -0.015287 -0.016953 0.036239 0.042829 0.002760 -0.007938 -0.009976 -0.019400 0.017359 -0.015591 -0.002551 0.018142 1.696090 1.532022 0.023835 -0.333400 1.500630 -0.154234 2.055618 0.000001 21 H -1.767637 -0.807982 19.059976 0.121150 1.038183 0.72819768E+01 0.69012595E+02 1.623213 1.524478 -0.813446 2.497803 0.999550 3.204028 8.481426 0.540011 1.196808 -0.729416 -0.001890 0.033979 -0.009678 0.035381 -0.003206 -0.011298 -0.002637 -0.019134 0.012549 -0.018179 0.007799 0.010380 1.663844 1.389691 -0.020909 -0.041039 2.184226 -0.180946 1.417615 0.000001 22 H 3.006311 2.978479 0.185730 0.112724 1.019745 0.73533722E+01 0.71133458E+02 1.707268 1.610554 -1.027320 2.390776 0.997077 3.589059 10.182298 0.478656 1.322803 -0.698648 -0.019854 -0.025658 -0.009874 0.033912 0.006850 0.010053 -0.005954 -0.006214 0.000780 -0.016025 0.007298 0.008728 1.747168 1.742690 0.411912 0.222487 2.057650 0.123998 1.441165 0.000000 23 H 4.390007 2.630533 1.979051 0.105497 1.170278 0.86286037E+01 0.86626389E+02 1.841147 1.719790 -1.327739 2.236875 0.994457 3.799961 10.880560 0.474630 1.285410 -0.705689 -0.002277 -0.029905 0.019188 0.035605 0.008423 0.000746 -0.006518 -0.004588 0.004018 -0.011216 0.000486 0.010731 1.906986 1.492348 -0.046806 0.140678 2.476989 -0.452677 1.751621 0.000001 24 H 5.926239 6.287392 1.603465 0.116503 1.099979 0.81140142E+01 0.79666964E+02 1.727591 1.639478 -1.139522 2.337106 0.996537 3.534684 9.786313 0.502177 1.242243 -0.716660 0.020200 0.024565 0.013205 0.034436 0.007081 0.004076 -0.000955 -0.015728 -0.005004 -0.011500 0.000058 0.011442 1.754423 1.732521 0.337043 0.269160 1.980913 0.035432 1.549837 0.000000 25 H -1.044586 7.724980 18.383095 0.123396 1.031903 0.75435334E+01 0.74087055E+02 1.776831 1.674240 -1.307805 2.266385 0.993717 3.762904 11.069229 0.447555 1.393452 -0.683599 -0.029511 -0.005454 -0.019320 0.035692 -0.000059 0.000824 -0.004953 0.013137 0.006320 -0.009704 0.003823 0.005881 1.828544 2.187221 0.112642 0.375287 1.415266 0.140065 1.883144 0.000001 26 H 2.927712 8.186896 18.461514 0.119467 1.115009 0.81642859E+01 0.80508379E+02 1.774108 1.670119 -1.019068 2.401343 0.997704 3.476558 9.734414 0.484814 1.281174 -0.709174 0.032681 0.002240 -0.018845 0.037791 0.001148 -0.001793 0.002336 0.023850 0.011900 -0.014286 0.003838 0.010449 1.817245 2.286020 0.121830 -0.333538 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0.99162594E+04 8.894232 6.940166 0.103031 2.009694 0.999688 29.377218 85.616299 0.611329 0.427196 -1.052624 0.023974 0.011705 0.001947 0.026750 -0.004725 -0.011947 0.001916 0.000575 -0.036453 -0.018013 0.002991 0.015022 9.982265 10.993901 0.862294 1.412940 5.010332 0.591635 13.942563 -0.000000 47 C 5.297160 -2.704486 20.275472 -0.133729 34.234641 0.45167106E+03 0.10774632E+05 9.303029 7.203528 -0.036952 1.963314 0.998630 29.932156 88.114230 0.595973 0.430824 -1.049902 -0.018092 -0.005477 -0.007107 0.020194 -0.002370 0.012688 0.013835 -0.010052 -0.016703 -0.021833 0.003915 0.017918 10.483471 12.489581 0.351649 -0.834306 5.122976 0.913082 13.837856 -0.000000 48 C 4.960304 -0.096231 3.939529 0.621482 24.531218 0.25428719E+03 0.52852228E+04 7.847466 5.675563 -0.071555 2.033223 0.999510 22.264361 62.355095 0.620358 0.475034 -1.018613 -0.010695 0.024964 0.052704 0.059290 -0.072100 -0.002759 0.029347 -0.045071 -0.352776 -0.122260 -0.014601 0.136862 9.574216 7.755594 1.933252 0.810963 5.359814 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17.549376 0.663249 22.553863 0.23897257E+03 0.49010694E+04 7.476684 5.544139 -0.161928 2.013743 0.999194 21.789082 61.051946 0.619173 0.482338 -1.012522 -0.041942 -0.004069 -0.059582 0.072978 -0.030772 -0.081798 0.064025 -0.026333 0.040166 -0.090724 -0.031265 0.121989 8.971725 8.427035 -0.044758 4.140864 8.531468 -2.904190 9.956670 0.000001 115 O 6.556419 -0.548631 7.614910 -0.721129 34.722074 0.54511708E+03 0.13107862E+05 8.253513 7.028307 0.592283 2.204020 0.999144 29.269307 76.149768 0.749585 0.339815 -1.158425 0.081526 0.061550 0.074702 0.126551 0.010101 -0.037395 0.053451 0.033395 -0.084120 -0.081757 0.026294 0.055463 9.077761 13.721299 0.664683 2.819238 6.233816 -0.695582 7.278168 -0.000000 116 O 8.084433 0.677009 6.519106 -0.615577 41.846714 0.58858442E+03 0.14463166E+05 9.668520 7.530355 0.152283 2.094146 0.995063 28.284268 74.997064 0.689919 0.361288 -1.137974 0.032660 -0.039745 0.025327 0.057339 0.016110 -0.057995 0.035444 -0.115657 0.093456 -0.105127 0.026827 0.078300 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9.668522 7.530355 0.152283 2.094146 0.995063 28.284268 74.997063 0.689919 0.361288 -1.137974 0.047377 -0.020045 -0.025327 0.057339 0.044976 0.050439 -0.045560 0.079520 0.093456 -0.105128 0.026827 0.078300 11.785835 11.720716 0.000539 -6.795884 7.404263 0.195676 16.232526 0.000000 123 O 8.398360 3.562669 5.704579 -0.715098 46.062604 0.68976591E+03 0.17679407E+05 10.251002 8.147660 -0.086327 1.976477 0.996266 30.672322 83.744426 0.662132 0.360907 -1.135426 0.002016 0.002437 0.098942 0.098993 -0.060407 0.018505 0.044029 0.046400 -0.200767 -0.099462 0.000661 0.098800 12.158494 7.101700 1.981154 1.103105 13.169517 5.420155 16.204264 -0.000000 124 O -2.539577 5.735800 5.828399 -0.648452 28.872883 0.43691111E+03 0.99336009E+04 7.186976 6.222232 0.892340 2.309514 0.999599 27.935844 70.511472 0.810703 0.332300 -1.165736 -0.075521 0.038820 0.095119 0.127507 -0.011665 0.011277 -0.058736 0.015172 -0.200894 -0.095596 0.031064 0.064532 7.732944 4.785597 1.131557 -0.568761 9.357803 -1.686073 9.055432 -0.000002 125 O 6.144484 3.062236 3.700970 -0.639547 40.282597 0.60424536E+03 0.14948628E+05 9.403576 7.628859 0.252408 2.118849 0.995633 28.666141 76.313955 0.685458 0.361191 -1.137835 -0.044948 0.037026 -0.042901 0.072331 -0.008516 -0.083359 0.019860 -0.079732 -0.007861 -0.106098 0.029227 0.076871 11.059970 6.960239 -1.170500 2.172502 13.082600 -6.026054 13.137071 0.000000 126 O 7.153009 5.021097 3.293603 -0.721082 34.601582 0.54531681E+03 0.13121298E+05 8.204140 7.037103 0.499570 2.170565 0.998938 29.289009 76.367305 0.747494 0.340542 -1.157151 -0.114829 0.001634 -0.006723 0.115037 0.017036 -0.048612 0.056523 0.005731 -0.032900 -0.085932 0.022755 0.063176 8.875611 11.018011 1.885113 3.640648 7.862026 0.290372 7.746797 -0.000000 127 O -0.638554 8.470442 13.021703 -0.721129 34.722083 0.54511723E+03 0.13107867E+05 8.253515 7.028308 0.592283 2.204020 0.999144 29.269308 76.149776 0.749585 0.339815 -1.158425 -0.081526 -0.061550 -0.074702 0.126551 0.010101 -0.037395 0.053451 0.033394 -0.084120 -0.081757 0.026294 0.055463 9.077763 13.721303 0.664683 2.819239 6.233817 -0.695582 7.278170 -0.000000 128 O -2.166568 7.244802 14.117507 -0.615577 41.846718 0.58858445E+03 0.14463167E+05 9.668521 7.530356 0.152283 2.094146 0.995063 28.284267 74.997064 0.689919 0.361288 -1.137974 -0.032660 0.039745 -0.025327 0.057339 0.016110 -0.057995 0.035444 -0.115657 0.093456 -0.105127 0.026827 0.078300 11.785833 7.751254 -1.173607 2.115267 11.373720 -6.461262 16.232524 0.000000 129 O -0.039136 7.627209 16.022885 -0.715097 46.062606 0.68976609E+03 0.17679413E+05 10.251003 8.147661 -0.086328 1.976477 0.996266 30.672317 83.744414 0.662132 0.360907 -1.135426 0.001765 0.002625 0.098942 0.098993 -0.063308 0.036972 0.030234 0.026789 -0.200767 -0.099461 0.000661 0.098800 12.158495 11.603585 3.312795 4.884649 8.667632 2.595213 16.204267 -0.000000 130 O 5.147257 -2.245090 16.146705 -0.648453 28.872943 0.43691242E+03 0.99336386E+04 7.186988 6.222243 0.892336 2.309512 0.999599 27.935867 70.511568 0.810702 0.332300 -1.165736 0.058647 -0.061408 0.095118 0.127507 -0.013915 -0.059523 -0.005847 -0.000039 -0.200897 -0.095596 0.031064 0.064533 7.732956 8.374394 2.193108 -1.455500 5.769028 -1.023651 9.055446 -0.000002 131 O 0.120290 5.323956 14.019277 -0.639547 40.282624 0.60424599E+03 0.14948648E+05 9.403580 7.628863 0.252408 2.118849 0.995633 28.666144 76.313971 0.685458 0.361191 -1.137835 0.048254 -0.032600 -0.042901 0.072331 0.014542 0.042689 -0.074302 0.076167 -0.007861 -0.106098 0.029227 0.076871 11.059976 13.226773 0.683117 -6.394783 6.816077 0.374001 13.137077 0.000000 132 O 1.712632 6.846685 13.611910 -0.721082 34.601567 0.54531617E+03 0.13121279E+05 8.204137 7.037099 0.499570 2.170565 0.998938 29.289009 76.367305 0.747495 0.340542 -1.157151 0.034138 -0.109650 -0.006723 0.115037 0.012736 0.067991 -0.030583 -0.023343 -0.032899 -0.085932 0.022755 0.063176 8.875609 7.090445 0.723355 -0.754213 11.789589 3.573487 7.746794 -0.000000 133 O -3.459118 4.694760 17.933217 -0.721129 34.722084 0.54511753E+03 0.13107876E+05 8.253515 7.028310 0.592283 2.204020 0.999144 29.269308 76.149771 0.749585 0.339815 -1.158425 0.035897 0.095636 0.074702 0.126551 -0.000607 0.061863 -0.020698 -0.039011 -0.084120 -0.081757 0.026294 0.055464 9.077763 6.474645 -1.478850 -1.466682 13.480473 2.506150 7.278170 -0.000000 134 O -2.717233 6.507666 16.837413 -0.615577 41.846726 0.58858443E+03 0.14463167E+05 9.668522 7.530355 0.152283 2.094146 0.995063 28.284266 74.997060 0.689919 0.361288 -1.137974 -0.047377 0.020045 0.025327 0.057339 0.044976 0.050439 -0.045560 0.079520 0.093456 -0.105128 0.026827 0.078300 11.785837 11.720718 0.000538 -6.795886 7.404264 0.195676 16.232530 0.000000 135 O -2.480495 4.359142 14.932034 -0.715097 46.062592 0.68976572E+03 0.17679401E+05 10.251000 8.147659 -0.086327 1.976477 0.996266 30.672317 83.744411 0.662132 0.360907 -1.135426 -0.002016 -0.002437 -0.098942 0.098993 -0.060407 0.018505 0.044029 0.046400 -0.200767 -0.099461 0.000661 0.098800 12.158491 7.101699 1.981155 1.103105 13.169514 5.420153 16.204259 -0.000000 136 O -2.800258 2.186011 14.808214 -0.648453 28.872946 0.43691229E+03 0.99336352E+04 7.186988 6.222242 0.892335 2.309512 0.999599 27.935870 70.511577 0.810702 0.332300 -1.165736 0.075521 -0.038820 -0.095118 0.127507 -0.011665 0.011277 -0.058737 0.015172 -0.200897 -0.095597 0.031064 0.064533 7.732957 4.785604 1.131560 -0.568761 9.357821 -1.686077 9.055446 -0.000002 137 O -0.226619 4.859575 16.935643 -0.639547 40.282602 0.60424546E+03 0.14948632E+05 9.403577 7.628859 0.252408 2.118849 0.995633 28.666142 76.313961 0.685458 0.361191 -1.137835 0.044948 -0.037026 0.042901 0.072331 -0.008516 -0.083359 0.019860 -0.079732 -0.007861 -0.106098 0.029227 0.076871 11.059971 6.960240 -1.170500 2.172503 13.082601 -6.026055 13.137072 0.000000 138 O -1.235144 2.900714 17.343010 -0.721082 34.601583 0.54531682E+03 0.13121298E+05 8.204141 7.037104 0.499570 2.170565 0.998938 29.289008 76.367303 0.747494 0.340542 -1.157151 0.114829 -0.001634 0.006723 0.115037 0.017036 -0.048612 0.056523 0.005731 -0.032900 -0.085932 0.022755 0.063176 8.875612 11.018012 1.885113 3.640648 7.862026 0.290372 7.746797 -0.000000 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 0.000021 The total net atomic charge of the unit cell is -0.000002 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= 146726 The rms potential error without charges in kcal/mol is= 10.10763 The rms potential error with partial charges in kcal/mol is= 1.24241 The RRMSE value at monopole order= 0.12292 The rms potential error with partial charges and cloud penetration in kcal/mol is= 1.24232 The RRMSE value at monopole order with cloud penetration is= 0.12291 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.73249 The RRMSE value at dipole order= 0.07247 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.72858 The RRMSE value at dipole order with cloud penetration= 0.07208 ****************************************************** 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.