This file is dividen into four sections: 1) Optimized structures. 2) SC-40 input files in Gaussian format. 3) Calculated bandgaps at experimental structures. 4) All-electron AO basis set in the form of general basis input. ======================= ======================= ======================= 1) Optimized structures ======================= ======================= ======================= ==================== BaS-hse-m-S-RSC ==================== --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 56 0 -2.264862 -1.307786 -0.924503 2 16 0 2.269489 1.309449 0.925417 3 -2 0 4.534198 -0.001791 -0.000731 4 -2 0 2.267997 3.927525 -0.001712 5 -2 0 2.266307 1.308510 3.702418 --------------------------------------------------------------------- Lengths of translation vectors: 4.534198 4.535335 4.533900 Angles of translation vectors: 60.027443 60.025631 60.017831 --------------------------------------------------------------------- ==================== BaS-lsda-m-S-RSC ==================== --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 56 0 -2.236992 -1.291252 -0.913180 2 16 0 2.218889 1.284928 0.909370 3 -2 0 4.455528 0.005326 0.001853 4 -2 0 2.228132 3.861618 0.005062 5 -2 0 2.228181 1.285165 3.638652 --------------------------------------------------------------------- Lengths of translation vectors: 4.455532 4.458328 4.456032 Angles of translation vectors: 59.957730 59.952300 59.946798 --------------------------------------------------------------------- ==================== BaS-pbe-m-S-RSC ==================== --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 56 0 -2.270695 -1.311228 -0.926814 2 16 0 2.280100 1.314559 0.928696 3 -2 0 4.550938 -0.003551 -0.001422 4 -2 0 2.276252 3.941781 -0.003657 5 -2 0 2.274001 1.313013 3.716210 --------------------------------------------------------------------- Lengths of translation vectors: 4.550939 4.551810 4.550308 Angles of translation vectors: 60.057001 60.048541 60.039649 --------------------------------------------------------------------- ==================== BaS-tpss-m-S-RSC ==================== --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 56 0 -2.270070 -1.310660 -0.926446 2 16 0 2.278962 1.313715 0.928173 3 -2 0 4.550158 -0.002163 -0.000425 4 -2 0 2.274662 3.939550 -0.004873 5 -2 0 2.272868 1.311075 3.714589 --------------------------------------------------------------------- Lengths of translation vectors: 4.550159 4.549084 4.547859 Angles of translation vectors: 60.087409 60.029558 60.025494 --------------------------------------------------------------------- ==================== BaSe-hse-m-S-RSC ==================== --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 56 0 -2.344988 -1.354076 -0.957231 2 34 0 2.356476 1.358081 0.959563 3 -2 0 4.701837 -0.003725 -0.000954 4 -2 0 2.350809 4.071664 -0.005043 5 -2 0 2.349903 1.356199 3.839439 --------------------------------------------------------------------- Lengths of translation vectors: 4.701839 4.701571 4.701342 Angles of translation vectors: 60.074952 60.036887 60.045051 --------------------------------------------------------------------- ==================== BaSe-lsda-m-S-RSC ==================== --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 56 0 -2.311965 -1.334321 -0.943783 2 34 0 2.295747 1.328558 0.940393 3 -2 0 4.607810 0.005118 0.002357 4 -2 0 2.303042 3.992740 0.002651 5 -2 0 2.304652 1.327979 3.763238 --------------------------------------------------------------------- Lengths of translation vectors: 4.607813 4.609336 4.608352 Angles of translation vectors: 60.002366 59.944362 59.959681 --------------------------------------------------------------------- ==================== BaSe-pbe-m-S-RSC ==================== --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 56 0 -2.350275 -1.357223 -0.959359 2 34 0 2.366220 1.362790 0.962599 3 -2 0 4.717015 -0.005515 -0.001619 4 -2 0 2.358344 4.084891 -0.006884 5 -2 0 2.357068 1.360387 3.852218 --------------------------------------------------------------------- Lengths of translation vectors: 4.717018 4.716796 4.716568 Angles of translation vectors: 60.101810 60.057912 60.067725 --------------------------------------------------------------------- ==================== BaSe-tpss-m-S-RSC ==================== --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 56 0 -2.347497 -1.355442 -0.958177 2 34 0 2.361099 1.360125 0.960913 3 -2 0 4.709649 -0.003934 -0.000690 4 -2 0 2.353878 4.077618 -0.006900 5 -2 0 2.353195 1.357269 3.845523 --------------------------------------------------------------------- Lengths of translation vectors: 4.709650 4.708265 4.708264 Angles of translation vectors: 60.109932 60.037023 60.051426 --------------------------------------------------------------------- ==================== BaTe-hse-m2-S-RSC ==================== --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 56 0 -2.477015 -1.430101 -1.011234 2 52 0 2.477032 1.430105 1.011236 3 -2 0 4.954067 0.000018 0.000023 4 -2 0 2.477008 4.290325 -0.000049 5 -2 0 2.477016 1.430068 4.044964 --------------------------------------------------------------------- Lengths of translation vectors: 4.954067 4.954035 4.954033 Angles of translation vectors: 60.001008 59.999681 59.999910 --------------------------------------------------------------------- ==================== BaTe-lsda-m2-S-RSC ==================== --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 56 0 -2.441698 -1.408684 -0.996690 2 52 0 2.410683 1.397680 0.990299 3 -2 0 4.851961 0.011657 0.005007 4 -2 0 2.425236 4.202589 0.008689 5 -2 0 2.428381 1.398913 3.960397 --------------------------------------------------------------------- Lengths of translation vectors: 4.851978 4.852175 4.851673 Angles of translation vectors: 59.909231 59.863764 59.873846 --------------------------------------------------------------------- ==================== BaTe-pbe-m2-S-RSC ==================== --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 56 0 -2.481723 -1.432752 -1.013008 2 52 0 2.485896 1.434123 1.013793 3 -2 0 4.968574 -0.001058 0.000311 4 -2 0 2.483252 4.302991 -0.004151 5 -2 0 2.483204 1.431759 4.057228 --------------------------------------------------------------------- Lengths of translation vectors: 4.968574 4.968128 4.967629 Angles of translation vectors: 60.078995 60.008802 60.023008 --------------------------------------------------------------------- ==================== BaTe-tpss-m2-S-RSC ==================== --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 56 0 -2.480690 -1.431823 -1.012404 2 52 0 2.483951 1.432715 1.012922 3 -2 0 4.967158 0.001071 0.001947 4 -2 0 2.480685 4.299382 -0.005868 5 -2 0 2.481264 1.428681 4.054218 --------------------------------------------------------------------- Lengths of translation vectors: 4.967158 4.963720 4.963314 Angles of translation vectors: 60.119058 59.979948 60.003340 --------------------------------------------------------------------- ==================== alas-hse-m-pVDZ-PP ==================== --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.006431 -0.580392 -0.410016 2 33 0 1.006431 0.580392 0.410016 3 -2 0 4.024151 -0.002751 -0.000093 4 -2 0 2.013809 3.484729 -0.003518 5 -2 0 2.013609 1.160845 3.283169 --------------------------------------------------------------------- Lengths of translation vectors: 4.024152 4.024770 4.022608 Angles of translation vectors: 60.025882 59.976398 60.015758 --------------------------------------------------------------------- ==================== alas-lsda-m-pVDZ-PP ==================== --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -0.996413 -0.575717 -0.407452 2 33 0 0.996413 0.575717 0.407452 3 -2 0 3.987453 0.001415 0.002411 4 -2 0 1.991743 3.455322 0.001096 5 -2 0 1.992213 1.148552 3.255350 --------------------------------------------------------------------- Lengths of translation vectors: 3.987454 3.988270 3.985648 Angles of translation vectors: 60.032278 59.970711 60.019331 --------------------------------------------------------------------- ==================== alas-pbe-m-pVDZ-PP ==================== --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.014687 -0.584234 -0.412134 2 33 0 1.014687 0.584234 0.412134 3 -2 0 4.054464 -0.006345 -0.001779 4 -2 0 2.031913 3.509416 -0.007609 5 -2 0 2.031230 1.170465 3.305823 --------------------------------------------------------------------- Lengths of translation vectors: 4.054470 4.055210 4.052696 Angles of translation vectors: 60.030143 59.973931 60.019300 --------------------------------------------------------------------- ==================== alas-tpss-m-pVDZ-PP ==================== --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.010817 -0.582396 -0.411184 2 33 0 1.010817 0.582396 0.411184 3 -2 0 4.040309 -0.004767 -0.000752 4 -2 0 2.023323 3.498166 -0.005883 5 -2 0 2.023030 1.165714 3.294958 --------------------------------------------------------------------- Lengths of translation vectors: 4.040312 4.041168 4.038352 Angles of translation vectors: 60.032859 59.969458 60.022730 --------------------------------------------------------------------- ==================== aln-hse-m2-6-311gs ==================== --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -0.777777 0.449051 -2.179200 2 13 0 0.777777 -0.449051 0.311300 3 7 0 -0.777777 0.449051 -0.311300 4 7 0 0.777777 -0.449051 2.179200 5 -2 0 3.110996 0.000000 0.000000 6 -2 0 -1.555493 2.694204 0.000000 7 -2 0 0.000000 0.000000 4.981000 --------------------------------------------------------------------- Lengths of translation vectors: 3.110996 3.110996 4.981000 Angles of translation vectors: 90.000000 90.000000 119.999907 --------------------------------------------------------------------- ==================== aln-lsda-m2-6-311gs ==================== --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -0.776815 0.448207 -2.191333 2 13 0 0.777286 -0.448343 0.292619 3 7 0 -0.777272 0.448432 -0.292618 4 7 0 0.776801 -0.448295 2.191333 5 -2 0 3.110321 -0.001603 0.000792 6 -2 0 -1.553780 2.690359 -0.000605 7 -2 0 -0.001246 0.000369 4.966977 --------------------------------------------------------------------- Lengths of translation vectors: 3.110321 3.106809 4.966977 Angles of translation vectors: 90.000291 89.999775 120.037512 --------------------------------------------------------------------- ==================== aln-pbe-m2-6-311gs ==================== --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -0.787581 0.453626 -2.221908 2 13 0 0.787959 -0.453533 0.297733 3 7 0 -0.787948 0.454541 -0.297734 4 7 0 0.787569 -0.454634 2.221909 5 -2 0 3.152777 -0.001271 0.000615 6 -2 0 -1.575288 2.725337 -0.000160 7 -2 0 -0.001000 -0.000235 5.038783 --------------------------------------------------------------------- Lengths of translation vectors: 3.152777 3.147855 5.038783 Angles of translation vectors: 89.999536 90.000204 120.051691 --------------------------------------------------------------------- ==================== aln-tpss-m2-6-311gs ==================== --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -0.786144 0.452598 -2.218099 2 13 0 0.786774 -0.452708 0.295998 3 7 0 -0.786757 0.454328 -0.295999 4 7 0 0.786127 -0.454219 2.218100 5 -2 0 3.149041 -0.002719 0.001053 6 -2 0 -1.572171 2.721478 -0.000769 7 -2 0 -0.001688 0.000317 5.027013 --------------------------------------------------------------------- Lengths of translation vectors: 3.149042 3.142955 5.027014 Angles of translation vectors: 90.001257 90.000072 120.064075 --------------------------------------------------------------------- ==================== alp-hse-m-6-311gs ==================== --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -0.967486 -0.558410 -0.394733 2 15 0 0.967486 0.558410 0.394733 3 -2 0 3.869461 -0.000955 0.000349 4 -2 0 1.935121 3.351452 -0.001304 5 -2 0 1.935103 1.116186 3.158429 --------------------------------------------------------------------- Lengths of translation vectors: 3.869461 3.870003 3.868613 Angles of translation vectors: 60.019391 59.986216 60.012104 --------------------------------------------------------------------- ==================== alp-lsda-m-6-311gs ==================== --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -0.960578 -0.555132 -0.392853 2 15 0 0.960578 0.555132 0.392853 3 -2 0 3.844124 0.001415 0.002558 4 -2 0 1.919811 3.331307 0.000907 5 -2 0 1.920562 1.106810 3.138543 --------------------------------------------------------------------- Lengths of translation vectors: 3.844125 3.844903 3.842400 Angles of translation vectors: 60.043617 59.968013 60.024333 --------------------------------------------------------------------- ==================== alp-pbe-m-6-311gs ==================== --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -0.974342 -0.561690 -0.396588 2 15 0 0.974342 0.561690 0.396588 3 -2 0 3.895058 -0.003742 -0.000353 4 -2 0 1.949804 3.372593 -0.004843 5 -2 0 1.949721 1.123370 3.177279 --------------------------------------------------------------------- Lengths of translation vectors: 3.895060 3.895657 3.893388 Angles of translation vectors: 60.038355 59.971814 60.021475 --------------------------------------------------------------------- ==================== alp-tpss-m-6-311gs ==================== --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -0.972196 -0.560632 -0.396057 2 15 0 0.972196 0.560632 0.396057 3 -2 0 3.887159 -0.002972 0.000244 4 -2 0 1.944983 3.366296 -0.004056 5 -2 0 1.945278 1.120708 3.171082 --------------------------------------------------------------------- Lengths of translation vectors: 3.887160 3.887792 3.885338 Angles of translation vectors: 60.041108 59.966781 60.025314 --------------------------------------------------------------------- ==================== alsb-hse-m2-pVDZ-PP ==================== --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.090353 -0.628711 -0.444077 2 51 0 1.090353 0.628711 0.444077 3 -2 0 4.359184 -0.003301 -0.000793 4 -2 0 2.182098 3.774467 -0.003789 5 -2 0 2.181540 1.258369 3.556844 --------------------------------------------------------------------- Lengths of translation vectors: 4.359185 4.359836 4.358181 Angles of translation vectors: 60.013748 59.987118 60.010286 --------------------------------------------------------------------- ==================== alsb-lsda-m-pVDZ-PP ==================== --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.073368 -0.621232 -0.440350 2 51 0 1.073368 0.621232 0.440350 3 -2 0 4.298306 0.005617 0.003885 4 -2 0 2.143907 3.726215 0.006396 5 -2 0 2.144697 1.237858 3.512078 --------------------------------------------------------------------- Lengths of translation vectors: 4.298312 4.298960 4.297292 Angles of translation vectors: 60.014036 59.987047 60.010774 --------------------------------------------------------------------- ==================== alsb-pbe-m-pVDZ-PP ==================== --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.094874 -0.630698 -0.445079 2 51 0 1.094874 0.630698 0.445079 3 -2 0 4.375388 -0.005675 -0.002050 4 -2 0 2.192238 3.787299 -0.006511 5 -2 0 2.191342 1.263834 3.568744 --------------------------------------------------------------------- Lengths of translation vectors: 4.375392 4.376023 4.374379 Angles of translation vectors: 60.013722 59.987315 60.010354 --------------------------------------------------------------------- ==================== alsb-tpss-m-pVDZ-PP ==================== --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.091884 -0.629346 -0.444457 2 51 0 1.091884 0.629346 0.444457 3 -2 0 4.364684 -0.004159 -0.001116 4 -2 0 2.185484 3.779011 -0.004828 5 -2 0 2.184887 1.260124 3.560728 --------------------------------------------------------------------- Lengths of translation vectors: 4.364686 4.365465 4.363534 Angles of translation vectors: 60.015840 59.984714 60.012872 --------------------------------------------------------------------- ==================== bas-hse-m-pVDZ-PP ==================== --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 -0.847535 -0.489106 -0.345796 2 33 0 0.847535 0.489106 0.345796 3 -2 0 3.389948 -0.000883 0.000817 4 -2 0 1.694996 2.936461 -0.001833 5 -2 0 1.695265 0.977056 2.766233 --------------------------------------------------------------------- Lengths of translation vectors: 3.389949 3.390548 3.388305 Angles of translation vectors: 60.038125 59.970212 60.020360 --------------------------------------------------------------------- ==================== bas-lsda-m-pVDZ-PP ==================== --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 -0.839574 -0.484963 -0.343137 2 33 0 0.839574 0.484963 0.343137 3 -2 0 3.359528 0.000732 0.002109 4 -2 0 1.678210 2.911262 -0.000267 5 -2 0 1.678764 0.967242 2.741948 --------------------------------------------------------------------- Lengths of translation vectors: 3.359529 3.360332 3.357392 Angles of translation vectors: 60.049811 59.960593 60.026026 --------------------------------------------------------------------- ==================== bas-pbe-m-pVDZ-PP ==================== --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 -0.854000 -0.492471 -0.347957 2 33 0 0.854000 0.492471 0.347957 3 -2 0 3.414747 -0.002340 0.000231 4 -2 0 1.708504 2.957509 -0.003517 5 -2 0 1.708651 0.984369 2.785583 --------------------------------------------------------------------- Lengths of translation vectors: 3.414747 3.415532 3.412908 Angles of translation vectors: 60.043854 59.966834 60.024978 --------------------------------------------------------------------- ==================== bas-tpss-m-pVDZ-PP ==================== --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 -0.852566 -0.491700 -0.347515 2 33 0 0.852566 0.491700 0.347515 3 -2 0 3.409269 -0.002103 0.000530 4 -2 0 1.705413 2.953148 -0.003376 5 -2 0 1.705750 0.982524 2.781134 --------------------------------------------------------------------- Lengths of translation vectors: 3.409270 3.410209 3.407293 Angles of translation vectors: 60.049140 59.962537 60.029371 --------------------------------------------------------------------- ==================== bn-hse-m-6-311gs ==================== --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 -0.636848 -0.367741 -0.259950 2 7 0 0.636848 0.367741 0.259950 3 -2 0 2.547494 -0.000290 0.000902 4 -2 0 1.273437 2.207390 -0.000836 5 -2 0 1.273699 0.734101 2.078968 --------------------------------------------------------------------- Lengths of translation vectors: 2.547494 2.548374 2.546237 Angles of translation vectors: 60.037681 59.967938 60.026014 --------------------------------------------------------------------- ==================== bn-lsda-m-6-311gs ==================== --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 -0.633667 -0.365837 -0.258510 2 7 0 0.633667 0.365837 0.258510 3 -2 0 2.534541 -0.000713 0.000937 4 -2 0 1.267200 2.196287 -0.001432 5 -2 0 1.267431 0.730192 2.067961 --------------------------------------------------------------------- Lengths of translation vectors: 2.534541 2.535641 2.532987 Angles of translation vectors: 60.046693 59.960916 60.032322 --------------------------------------------------------------------- ==================== bn-pbe-m-6-311gs ==================== --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 -0.641433 -0.370527 -0.261991 2 7 0 0.641433 0.370527 0.261991 3 -2 0 2.566252 0.000160 0.001306 4 -2 0 1.282328 2.224087 -0.000375 5 -2 0 1.282716 0.739086 2.094388 --------------------------------------------------------------------- Lengths of translation vectors: 2.566253 2.567281 2.564775 Angles of translation vectors: 60.043993 59.962833 60.030242 --------------------------------------------------------------------- ==================== bn-tpss-m-6-311gs ==================== --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 -0.641413 -0.370513 -0.261990 2 7 0 0.641413 0.370513 0.261990 3 -2 0 2.566186 0.000118 0.001403 4 -2 0 1.282242 2.224175 -0.000472 5 -2 0 1.282707 0.738949 2.094203 --------------------------------------------------------------------- Lengths of translation vectors: 2.566187 2.567314 2.564580 Angles of translation vectors: 60.047583 59.958833 60.033842 --------------------------------------------------------------------- ==================== bp-hse-m-6-311gs ==================== --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 -0.803075 -0.463729 -0.327855 2 15 0 0.803075 0.463729 0.327855 3 -2 0 3.212624 -0.000204 0.001233 4 -2 0 1.605877 2.783531 -0.000625 5 -2 0 1.605963 0.925769 2.621920 --------------------------------------------------------------------- Lengths of translation vectors: 3.212624 3.213547 3.211017 Angles of translation vectors: 60.032879 59.971108 60.022100 --------------------------------------------------------------------- ==================== bp-lsda-m-6-311gs ==================== --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 -0.796872 -0.460377 -0.325694 2 15 0 0.796872 0.460377 0.325694 3 -2 0 3.188742 0.000674 0.002260 4 -2 0 1.592801 2.763629 -0.000142 5 -2 0 1.593362 0.917901 2.602379 --------------------------------------------------------------------- Lengths of translation vectors: 3.188743 3.189774 3.186490 Angles of translation vectors: 60.050863 59.955248 60.031155 --------------------------------------------------------------------- ==================== bp-pbe-m-6-311gs ==================== --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 -0.807399 -0.466007 -0.329421 2 15 0 0.807399 0.466007 0.329421 3 -2 0 3.229599 -0.000862 0.001286 4 -2 0 1.614596 2.798056 -0.001840 5 -2 0 1.614913 0.930231 2.634920 --------------------------------------------------------------------- Lengths of translation vectors: 3.229599 3.230486 3.227395 Angles of translation vectors: 60.048233 59.958659 60.028550 --------------------------------------------------------------------- ==================== bp-tpss-m-6-311gs ==================== --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 -0.807260 -0.465911 -0.329411 2 15 0 0.807260 0.465911 0.329411 3 -2 0 3.229072 -0.000906 0.001413 4 -2 0 1.614230 2.797856 -0.002012 5 -2 0 1.614696 0.929914 2.634378 --------------------------------------------------------------------- Lengths of translation vectors: 3.229073 3.230130 3.226752 Angles of translation vectors: 60.053676 59.954641 60.033198 --------------------------------------------------------------------- ==================== bsb-hse-m-pVDZ-PP ==================== --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 -0.927872 -0.536133 -0.379460 2 51 0 0.927872 0.536133 0.379460 3 -2 0 3.713157 0.001456 0.002100 4 -2 0 1.854629 3.217468 0.001006 5 -2 0 1.855186 1.069707 3.031508 --------------------------------------------------------------------- Lengths of translation vectors: 3.713158 3.713725 3.711608 Angles of translation vectors: 60.031009 59.972979 60.017297 --------------------------------------------------------------------- ==================== bsb-lsda-m-pVDZ-PP ==================== --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 -0.918434 -0.531533 -0.376751 2 51 0 0.918434 0.531533 0.376751 3 -2 0 3.677958 0.004576 0.004148 4 -2 0 1.834218 3.188891 0.004385 5 -2 0 1.835285 1.058118 3.004251 --------------------------------------------------------------------- Lengths of translation vectors: 3.677963 3.678777 3.676059 Angles of translation vectors: 60.039098 59.964772 60.021599 --------------------------------------------------------------------- ==================== bsb-pbe-m-pVDZ-PP ==================== --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 -0.935548 -0.539894 -0.381657 2 51 0 0.935548 0.539894 0.381657 3 -2 0 3.741697 -0.001335 0.000687 4 -2 0 1.871422 3.241425 -0.001773 5 -2 0 1.871255 1.078818 3.053357 --------------------------------------------------------------------- Lengths of translation vectors: 3.741697 3.742868 3.740112 Angles of translation vectors: 60.028208 59.975675 60.020661 --------------------------------------------------------------------- ==================== bsb-tpss-m-pVDZ-PP ==================== --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 -0.933448 -0.538852 -0.381079 2 51 0 0.933448 0.538852 0.381079 3 -2 0 3.733856 -0.000724 0.001190 4 -2 0 1.866865 3.235244 -0.001087 5 -2 0 1.866857 1.076199 3.047185 --------------------------------------------------------------------- Lengths of translation vectors: 3.733856 3.735236 3.732117 Angles of translation vectors: 60.031056 59.972337 60.024459 --------------------------------------------------------------------- ==================== c-hse-6-311gs ==================== --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.627557 -0.362320 -0.256199 2 6 0 0.627557 0.362320 0.256199 3 -2 0 2.510229 0.000000 0.000000 4 -2 0 1.255115 2.173922 0.000000 5 -2 0 1.255115 0.724641 2.049593 --------------------------------------------------------------------- Lengths of translation vectors: 2.510229 2.510229 2.510229 Angles of translation vectors: 60.000000 60.000000 60.000000 --------------------------------------------------------------------- ==================== c-lsda-6-311gs ==================== --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.625235 -0.360993 -0.255101 2 6 0 0.625235 0.360993 0.255101 3 -2 0 2.500919 -0.000670 0.000902 4 -2 0 1.250340 2.167200 -0.001307 5 -2 0 1.250617 0.720551 2.040664 --------------------------------------------------------------------- Lengths of translation vectors: 2.500920 2.502021 2.499509 Angles of translation vectors: 60.045509 59.962804 60.033079 --------------------------------------------------------------------- ==================== c-pbe-6-311gs ==================== --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.632498 -0.365278 -0.258527 2 6 0 0.632498 0.365278 0.258527 3 -2 0 2.530645 0.000481 0.000957 4 -2 0 1.264401 2.192938 -0.000090 5 -2 0 1.264938 0.729364 2.065566 --------------------------------------------------------------------- Lengths of translation vectors: 2.530646 2.531341 2.529546 Angles of translation vectors: 60.030160 59.971630 60.022277 --------------------------------------------------------------------- ==================== c-tpss-6-311gs ==================== --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.632533 -0.365288 -0.258568 2 6 0 0.632533 0.365288 0.258568 3 -2 0 2.530789 0.000455 0.001008 4 -2 0 1.264430 2.193220 -0.000176 5 -2 0 1.265043 0.729342 2.065591 --------------------------------------------------------------------- Lengths of translation vectors: 2.530789 2.531599 2.529613 Angles of translation vectors: 60.032858 59.968866 60.025507 --------------------------------------------------------------------- ==================== cas-hse-m-S-RSC ==================== --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 20 0 -2.013574 -1.162485 -0.821881 2 16 0 2.014939 1.162937 0.822114 3 -2 0 4.028659 -0.000017 0.000210 4 -2 0 2.014414 3.489430 -0.002329 5 -2 0 2.013825 1.161289 3.290117 --------------------------------------------------------------------- Lengths of translation vectors: 4.028659 4.029143 4.028518 Angles of translation vectors: 60.059021 60.004394 60.002835 --------------------------------------------------------------------- ==================== cas-lsda-m-S-RSC ==================== --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 20 0 -1.979450 -1.142597 -0.808208 2 16 0 1.955876 1.134263 0.803149 3 -2 0 3.936498 0.003887 -0.000053 4 -2 0 1.965715 3.416851 0.000495 5 -2 0 1.967482 1.132358 3.222188 --------------------------------------------------------------------- Lengths of translation vectors: 3.936500 3.941942 3.941537 Angles of translation vectors: 60.129580 60.037128 60.031590 --------------------------------------------------------------------- ==================== cas-pbe-m-S-RSC ==================== --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 20 0 -2.018157 -1.165180 -0.823690 2 16 0 2.022896 1.166830 0.824628 3 -2 0 4.041109 -0.001581 -0.000491 4 -2 0 2.020874 3.500413 -0.003540 5 -2 0 2.019846 1.164964 3.300655 --------------------------------------------------------------------- Lengths of translation vectors: 4.041110 4.041886 4.041193 Angles of translation vectors: 60.076901 60.026305 60.023533 --------------------------------------------------------------------- ==================== cas-tpss-m-S-RSC ==================== --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 20 0 -2.016892 -1.164137 -0.823017 2 16 0 2.020698 1.165323 0.823692 3 -2 0 4.039141 0.000548 0.001112 4 -2 0 2.018019 3.496456 -0.005358 5 -2 0 2.017782 1.161762 3.297547 --------------------------------------------------------------------- Lengths of translation vectors: 4.039141 4.037033 4.036701 Angles of translation vectors: 60.129191 59.991852 60.000400 --------------------------------------------------------------------- ==================== case-hse-m-S-RSC ==================== --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 20 0 -2.099339 -1.211977 -0.856832 2 34 0 2.105232 1.213981 0.858000 3 -2 0 4.205254 -0.001622 -0.000176 4 -2 0 2.102130 3.641661 -0.004310 5 -2 0 2.101516 1.211776 3.433885 --------------------------------------------------------------------- Lengths of translation vectors: 4.205255 4.204839 4.204323 Angles of translation vectors: 60.087951 60.019772 60.026650 --------------------------------------------------------------------- ==================== case-lsda-m-S-RSC ==================== --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 20 0 -2.060221 -1.189010 -0.841052 2 34 0 2.036406 1.180548 0.835953 3 -2 0 4.098079 0.003742 0.001444 4 -2 0 2.046219 3.557142 0.000506 5 -2 0 2.048123 1.177937 3.351593 --------------------------------------------------------------------- Lengths of translation vectors: 4.098081 4.103690 4.100673 Angles of translation vectors: 60.122792 59.999320 60.038338 --------------------------------------------------------------------- ==================== case-pbe-m-S-RSC ==================== --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 20 0 -2.103331 -1.214338 -0.858442 2 34 0 2.112279 1.217424 0.860254 3 -2 0 4.215982 -0.003018 -0.000400 4 -2 0 2.107676 3.651410 -0.005433 5 -2 0 2.107182 1.214953 3.443030 --------------------------------------------------------------------- Lengths of translation vectors: 4.215983 4.216055 4.215541 Angles of translation vectors: 60.102807 60.028008 60.046523 --------------------------------------------------------------------- ==================== case-tpss-m-S-RSC ==================== --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 20 0 -2.101539 -1.213103 -0.857619 2 34 0 2.109114 1.215624 0.859102 3 -2 0 4.211926 -0.001470 0.000717 4 -2 0 2.104519 3.646655 -0.006257 5 -2 0 2.104527 1.212145 3.438734 --------------------------------------------------------------------- Lengths of translation vectors: 4.211926 4.210360 4.209895 Angles of translation vectors: 60.129859 60.004052 60.030401 --------------------------------------------------------------------- ==================== cate-hse-m-S-RSC ==================== --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 20 0 -2.252712 -1.300511 -0.919447 2 52 0 2.259510 1.302791 0.920777 3 -2 0 4.513189 -0.001374 0.000465 4 -2 0 2.255567 3.907816 -0.005011 5 -2 0 2.255402 1.300048 3.684808 --------------------------------------------------------------------- Lengths of translation vectors: 4.513189 4.512054 4.511627 Angles of translation vectors: 60.095045 60.006267 60.024205 --------------------------------------------------------------------- ==================== cate-lsda-m-S-RSC ==================== --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 20 0 -2.207499 -1.273663 -0.900914 2 52 0 2.177729 1.263065 0.894558 3 -2 0 4.386737 0.004141 0.001727 4 -2 0 2.190077 3.809382 -0.000101 5 -2 0 2.192328 1.259480 3.588658 --------------------------------------------------------------------- Lengths of translation vectors: 4.386739 4.394068 4.389881 Angles of translation vectors: 60.157206 60.000177 60.050605 --------------------------------------------------------------------- ==================== cate-pbe-m-S-RSC ==================== --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 20 0 -2.254116 -1.301399 -0.920032 2 52 0 2.262059 1.304109 0.921606 3 -2 0 4.516692 -0.002259 0.000256 4 -2 0 2.257850 3.912086 -0.005704 5 -2 0 2.257497 1.301058 3.688492 --------------------------------------------------------------------- Lengths of translation vectors: 4.516692 4.516895 4.515974 Angles of translation vectors: 60.107578 60.013656 60.037415 --------------------------------------------------------------------- ==================== cate-tpss-m-S-RSC ==================== --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 20 0 -2.253845 -1.300968 -0.919754 2 52 0 2.261567 1.303469 0.921212 3 -2 0 4.517307 -0.000638 0.001668 4 -2 0 2.256534 3.910673 -0.007543 5 -2 0 2.256685 1.298771 3.687473 --------------------------------------------------------------------- Lengths of translation vectors: 4.517307 4.515016 4.514077 Angles of translation vectors: 60.152530 59.987909 60.022409 --------------------------------------------------------------------- ==================== cds-hse-m2-S-RSC ==================== --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 48 0 -1.043729 -0.600773 -0.423804 2 16 0 1.043729 0.600773 0.423804 3 -2 0 4.170167 -0.005914 -0.003244 4 -2 0 2.089652 3.605434 -0.009189 5 -2 0 2.090031 1.204701 3.399973 --------------------------------------------------------------------- Lengths of translation vectors: 4.170173 4.167240 4.168855 Angles of translation vectors: 60.025306 59.980201 59.985344 --------------------------------------------------------------------- ==================== cds-lsda-m2-S-RSC ==================== --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 48 0 -1.021041 -0.590300 -0.419293 2 16 0 1.021041 0.590300 0.419293 3 -2 0 4.090827 0.008831 0.003860 4 -2 0 2.034788 3.533986 -0.005742 5 -2 0 2.042072 1.170240 3.338635 --------------------------------------------------------------------- Lengths of translation vectors: 4.090838 4.077923 4.084851 Angles of translation vectors: 60.227036 59.913834 59.944111 --------------------------------------------------------------------- ==================== cds-pbe-m2-S-RSC ==================== --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 48 0 -1.053434 -0.605169 -0.426168 2 16 0 1.053434 0.605169 0.426168 3 -2 0 4.205334 -0.010479 -0.005689 4 -2 0 2.111088 3.633613 -0.014664 5 -2 0 2.111063 1.216281 3.426323 --------------------------------------------------------------------- Lengths of translation vectors: 4.205351 4.202386 4.204238 Angles of translation vectors: 60.030049 59.980014 59.986589 --------------------------------------------------------------------- ==================== cds-tpss-m2-S-RSC ==================== --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 48 0 -1.053156 -0.605061 -0.426166 2 16 0 1.053156 0.605061 0.426166 3 -2 0 4.204119 -0.010619 -0.005796 4 -2 0 2.110500 3.633073 -0.014536 5 -2 0 2.110647 1.216145 3.425716 --------------------------------------------------------------------- Lengths of translation vectors: 4.204136 4.201624 4.203495 Angles of translation vectors: 60.028782 59.982734 59.991777 --------------------------------------------------------------------- ==================== cdse-hse-m2-S-RSC ==================== --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 48 0 -1.089460 -0.626351 -0.441177 2 34 0 1.089460 0.626351 0.441177 3 -2 0 4.350157 -0.010388 -0.004283 4 -2 0 2.183378 3.762983 -0.012347 5 -2 0 2.182129 1.257535 3.545450 --------------------------------------------------------------------- Lengths of translation vectors: 4.350172 4.350555 4.348942 Angles of translation vectors: 60.026008 59.982400 60.013393 --------------------------------------------------------------------- ==================== cdse-lsda-m2-S-RSC ==================== --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 48 0 -1.064634 -0.615333 -0.435606 2 34 0 1.064634 0.615333 0.435606 3 -2 0 4.261075 0.002328 0.002907 4 -2 0 2.127454 3.692204 0.001686 5 -2 0 2.128424 1.226827 3.479332 --------------------------------------------------------------------- Lengths of translation vectors: 4.261076 4.261272 4.259231 Angles of translation vectors: 60.040750 59.971227 60.018082 --------------------------------------------------------------------- ==================== cdse-pbe-m2-S-RSC ==================== --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 48 0 -1.100875 -0.631369 -0.443701 2 34 0 1.100875 0.631369 0.443701 3 -2 0 4.391169 -0.016534 -0.007191 4 -2 0 2.208772 3.795600 -0.019578 5 -2 0 2.206937 1.270895 3.575476 --------------------------------------------------------------------- Lengths of translation vectors: 4.391206 4.391541 4.389735 Angles of translation vectors: 60.035766 59.978737 60.019229 --------------------------------------------------------------------- ==================== cdse-tpss-m2-S-RSC ==================== --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 48 0 -1.097989 -0.630067 -0.443120 2 34 0 1.097989 0.630067 0.443120 3 -2 0 4.380784 -0.014990 -0.006455 4 -2 0 2.202379 3.787522 -0.017792 5 -2 0 2.200732 1.267580 3.567816 --------------------------------------------------------------------- Lengths of translation vectors: 4.380814 4.381337 4.379417 Angles of translation vectors: 60.032734 59.978643 60.018700 --------------------------------------------------------------------- ==================== cdte-hse-m2-S-RSC ==================== --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 48 0 -1.163180 -0.668794 -0.471114 2 52 0 1.163180 0.668794 0.471114 3 -2 0 4.644590 -0.010978 -0.004538 4 -2 0 2.331121 4.017801 -0.012859 5 -2 0 2.329719 1.342871 3.785593 --------------------------------------------------------------------- Lengths of translation vectors: 4.644605 4.645107 4.643448 Angles of translation vectors: 60.021741 59.984118 60.013163 --------------------------------------------------------------------- ==================== cdte-lsda-m2-S-RSC ==================== --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 48 0 -1.133816 -0.656378 -0.465415 2 52 0 1.133816 0.656378 0.465415 3 -2 0 4.540938 0.006392 0.004755 4 -2 0 2.264051 3.937014 0.006905 5 -2 0 2.265376 1.306717 3.710557 --------------------------------------------------------------------- Lengths of translation vectors: 4.540945 4.541591 4.539567 Angles of translation vectors: 60.029897 59.980841 60.017473 --------------------------------------------------------------------- ==================== cdte-pbe-m2-S-RSC ==================== --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 48 0 -1.174829 -0.673664 -0.473345 2 52 0 1.174829 0.673664 0.473345 3 -2 0 4.685634 -0.018186 -0.008226 4 -2 0 2.357623 4.049886 -0.021233 5 -2 0 2.355246 1.356928 3.815165 --------------------------------------------------------------------- Lengths of translation vectors: 4.685676 4.686194 4.684434 Angles of translation vectors: 60.026831 59.985261 60.016610 --------------------------------------------------------------------- ==================== cdte-tpss-m2-S-RSC ==================== --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 48 0 -1.171529 -0.672231 -0.472783 2 52 0 1.171529 0.672231 0.472783 3 -2 0 4.674101 -0.016156 -0.007036 4 -2 0 2.349982 4.040969 -0.019095 5 -2 0 2.348107 1.352780 3.806631 --------------------------------------------------------------------- Lengths of translation vectors: 4.674135 4.674635 4.672693 Angles of translation vectors: 60.029396 59.981064 60.018272 --------------------------------------------------------------------- ==================== gaas-hse-m-pVDZ-PP ==================== --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 31 0 -1.008080 -0.582442 -0.412206 2 33 0 1.008080 0.582442 0.412206 3 -2 0 4.034024 0.001605 0.001935 4 -2 0 2.015074 3.495108 0.001374 5 -2 0 2.015539 1.162615 3.293790 --------------------------------------------------------------------- Lengths of translation vectors: 4.034025 4.034390 4.032756 Angles of translation vectors: 60.021978 59.980263 60.011978 --------------------------------------------------------------------- ==================== gaas-lsda-m-pVDZ-PP ==================== --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 31 0 -0.992947 -0.575411 -0.408381 2 33 0 0.992947 0.575411 0.408381 3 -2 0 3.978551 0.008028 0.005578 4 -2 0 1.981548 3.450609 0.008557 5 -2 0 1.983050 1.144167 3.251994 --------------------------------------------------------------------- Lengths of translation vectors: 3.978563 3.979109 3.977068 Angles of translation vectors: 60.030028 59.977069 60.017248 --------------------------------------------------------------------- ==================== gaas-pbe-m-pVDZ-PP ==================== --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 31 0 -1.021020 -0.588419 -0.415453 2 33 0 1.021020 0.588419 0.415453 3 -2 0 4.081208 -0.004222 -0.001005 4 -2 0 2.043461 3.533298 -0.005228 5 -2 0 2.043111 1.177845 3.329107 --------------------------------------------------------------------- Lengths of translation vectors: 4.081210 4.081660 4.079776 Angles of translation vectors: 60.027178 59.980809 60.016613 --------------------------------------------------------------------- ==================== gaas-tpss-m-pVDZ-PP ==================== --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 31 0 -1.015853 -0.586005 -0.414193 2 33 0 1.015853 0.586005 0.414193 3 -2 0 4.062396 -0.001981 0.000349 4 -2 0 2.032058 3.518331 -0.002712 5 -2 0 2.032145 1.171594 3.314829 --------------------------------------------------------------------- Lengths of translation vectors: 4.062397 4.062994 4.060829 Angles of translation vectors: 60.028298 59.976480 60.018801 --------------------------------------------------------------------- ==================== gan-hse-m-pVDZ-PP ==================== --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 31 0 -0.798760 -0.460967 -0.325917 2 7 0 0.798760 0.460967 0.325917 3 -2 0 3.195073 -0.000296 0.000489 4 -2 0 1.597338 2.766690 -0.001529 5 -2 0 1.597671 0.921151 2.607638 --------------------------------------------------------------------- Lengths of translation vectors: 3.195073 3.194693 3.193877 Angles of translation vectors: 60.033411 59.978325 60.005498 --------------------------------------------------------------------- ==================== gan-lsda-m-pVDZ-PP ==================== --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 31 0 -0.791170 -0.456862 -0.323193 2 7 0 0.791170 0.456862 0.323193 3 -2 0 3.165639 0.000787 0.001234 4 -2 0 1.581599 2.741728 -0.000546 5 -2 0 1.582124 0.912116 2.583977 --------------------------------------------------------------------- Lengths of translation vectors: 3.165639 3.165206 3.164176 Angles of translation vectors: 60.039516 59.973441 60.006733 --------------------------------------------------------------------- ==================== gan-pbe-m-pVDZ-PP ==================== --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 31 0 -0.808139 -0.465937 -0.329296 2 7 0 0.808139 0.465937 0.329296 3 -2 0 3.232034 -0.000942 0.000706 4 -2 0 1.615983 2.796836 -0.003822 5 -2 0 1.617171 0.931009 2.636176 --------------------------------------------------------------------- Lengths of translation vectors: 3.232035 3.230125 3.229774 Angles of translation vectors: 60.058097 59.946976 59.997866 --------------------------------------------------------------------- ==================== gan-tpss-m-pVDZ-PP ==================== --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 31 0 -0.805011 -0.464321 -0.328166 2 7 0 0.805011 0.464321 0.328166 3 -2 0 3.219520 -0.001119 0.000297 4 -2 0 1.610101 2.787446 -0.002772 5 -2 0 1.610468 0.928004 2.626756 --------------------------------------------------------------------- Lengths of translation vectors: 3.219520 3.219050 3.217863 Angles of translation vectors: 60.043020 59.970067 60.008083 --------------------------------------------------------------------- ==================== gan-wu-hse-m-pVDZ-PP ==================== --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 31 0 -0.800400 0.460656 -2.281499 2 31 0 0.800001 -0.460170 0.320206 3 7 0 -0.800001 0.462106 -0.320206 4 7 0 0.800401 -0.462592 2.281498 5 -2 0 3.199998 -0.000410 -0.000631 6 -2 0 -1.599640 2.767129 0.000961 7 -2 0 0.001041 -0.001275 5.204485 --------------------------------------------------------------------- Lengths of translation vectors: 3.199998 3.196224 5.204485 Angles of translation vectors: 90.000663 89.999846 120.038978 --------------------------------------------------------------------- ==================== gan-wu-lsda-m-pVDZ-PP ==================== --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 31 0 -0.793184 0.456811 -2.262140 2 31 0 0.792129 -0.456042 0.319330 3 7 0 -0.792118 0.457732 -0.319329 4 7 0 0.793173 -0.458502 2.262139 5 -2 0 3.168709 -0.001531 -0.001684 6 -2 0 -1.583018 2.740173 0.001821 7 -2 0 0.002758 -0.002018 5.165304 --------------------------------------------------------------------- Lengths of translation vectors: 3.168710 3.164569 5.165305 Angles of translation vectors: 90.001712 89.999837 120.043032 --------------------------------------------------------------------- ==================== gan-wu-pbe-m-pVDZ-PP ==================== --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 31 0 -0.809524 0.466280 -2.307450 2 31 0 0.808920 -0.465631 0.327551 3 7 0 -0.808924 0.466620 -0.327552 4 7 0 0.809528 -0.467269 2.307451 5 -2 0 3.234733 0.000975 -0.000980 6 -2 0 -1.618213 2.796610 0.001388 7 -2 0 0.001602 -0.001727 5.271588 --------------------------------------------------------------------- Lengths of translation vectors: 3.234734 3.231043 5.271589 Angles of translation vectors: 90.000360 89.999949 120.037862 --------------------------------------------------------------------- ==================== gan-wu-tpss-m-pVDZ-PP ==================== --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 31 0 -0.806988 0.463210 -2.298243 2 31 0 0.806884 -0.462803 0.322561 3 7 0 -0.806882 0.466425 -0.322567 4 7 0 0.806986 -0.466833 2.298249 5 -2 0 3.228002 -0.000467 0.000815 6 -2 0 -1.613566 2.789041 0.000233 7 -2 0 -0.000044 -0.001106 5.241285 --------------------------------------------------------------------- Lengths of translation vectors: 3.228002 3.222165 5.241285 Angles of translation vectors: 90.006078 89.986010 120.059294 --------------------------------------------------------------------- ==================== gap-hse-m-pVDZ-PP ==================== --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 31 0 -0.969896 -0.559386 -0.395231 2 15 0 0.969896 0.559386 0.395231 3 -2 0 3.877937 -0.002370 -0.000548 4 -2 0 1.940657 3.358112 -0.002858 5 -2 0 1.940383 1.119305 3.164578 --------------------------------------------------------------------- Lengths of translation vectors: 3.877938 3.878540 3.877175 Angles of translation vectors: 60.015690 59.988665 60.011343 --------------------------------------------------------------------- ==================== gap-lsda-m-pVDZ-PP ==================== --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 31 0 -0.957227 -0.553316 -0.391780 2 15 0 0.957227 0.553316 0.391780 3 -2 0 3.831194 0.002327 0.002449 4 -2 0 1.912869 3.320228 0.002074 5 -2 0 1.913588 1.103623 3.128698 --------------------------------------------------------------------- Lengths of translation vectors: 3.831196 3.831839 3.829955 Angles of translation vectors: 60.030079 59.977894 60.017835 --------------------------------------------------------------------- ==================== gap-pbe-m-pVDZ-PP ==================== --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 31 0 -0.979418 -0.563926 -0.397819 2 15 0 0.979418 0.563926 0.397819 3 -2 0 3.913362 -0.006036 -0.002083 4 -2 0 1.961198 3.387017 -0.007312 5 -2 0 1.960626 1.130060 3.191136 --------------------------------------------------------------------- Lengths of translation vectors: 3.913367 3.913852 3.912089 Angles of translation vectors: 60.027180 59.980769 60.016061 --------------------------------------------------------------------- ==================== gap-tpss-m-pVDZ-PP ==================== --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 31 0 -0.977164 -0.562832 -0.397241 2 15 0 0.977164 0.562832 0.397241 3 -2 0 3.905028 -0.005283 -0.001504 4 -2 0 1.956237 3.380462 -0.006429 5 -2 0 1.955907 1.127288 3.184646 --------------------------------------------------------------------- Lengths of translation vectors: 3.905032 3.905692 3.903629 Angles of translation vectors: 60.029016 59.977312 60.020009 --------------------------------------------------------------------- ==================== gasb-hse-m-pVDZ-PP ==================== --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 31 0 -1.086271 -0.625969 -0.441859 2 51 0 1.086271 0.625969 0.441859 3 -2 0 4.341753 -0.004712 -0.001547 4 -2 0 2.174473 3.758298 -0.005603 5 -2 0 2.173936 1.253732 3.541773 --------------------------------------------------------------------- Lengths of translation vectors: 4.341756 4.342023 4.340737 Angles of translation vectors: 60.016051 59.985612 60.009402 --------------------------------------------------------------------- ==================== gasb-lsda-m-pVDZ-PP ==================== --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 31 0 -1.067293 -0.617582 -0.437643 2 51 0 1.067293 0.617582 0.437643 3 -2 0 4.273311 0.004891 0.003675 4 -2 0 2.131588 3.704268 0.005351 5 -2 0 2.132572 1.230425 3.491374 --------------------------------------------------------------------- Lengths of translation vectors: 4.273316 4.273792 4.272178 Angles of translation vectors: 60.025100 59.986192 60.016506 --------------------------------------------------------------------- ==================== gasb-pbe-m-pVDZ-PP ==================== --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 31 0 -1.099778 -0.631926 -0.444831 2 51 0 1.099778 0.631926 0.444831 3 -2 0 4.389954 -0.011984 -0.005279 4 -2 0 2.204489 3.796592 -0.013843 5 -2 0 2.202904 1.269754 3.577182 --------------------------------------------------------------------- Lengths of translation vectors: 4.389974 4.390225 4.388768 Angles of translation vectors: 60.021779 59.988811 60.014777 --------------------------------------------------------------------- ==================== gasb-tpss-m-pVDZ-PP ==================== --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 31 0 -1.094808 -0.629711 -0.443769 2 51 0 1.094808 0.629711 0.443769 3 -2 0 4.372256 -0.009373 -0.003764 4 -2 0 2.193376 3.782695 -0.010896 5 -2 0 2.192268 1.263726 3.564006 --------------------------------------------------------------------- Lengths of translation vectors: 4.372268 4.372620 4.370947 Angles of translation vectors: 60.021881 59.984686 60.015713 --------------------------------------------------------------------- ==================== ge-hse-m-pVDZ-PP ==================== --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 32 0 -1.008700 -0.581240 -0.410289 2 32 0 1.008700 0.581240 0.410289 3 -2 0 4.031762 -0.004409 -0.001284 4 -2 0 2.019137 3.490038 -0.005338 5 -2 0 2.018694 1.163960 3.288609 --------------------------------------------------------------------- Lengths of translation vectors: 4.031765 4.032035 4.030494 Angles of translation vectors: 60.019604 59.981520 60.011441 --------------------------------------------------------------------- ==================== ge-lsda-m-pVDZ-PP ==================== --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 32 0 -0.995936 -0.575301 -0.407036 2 32 0 0.995936 0.575301 0.407036 3 -2 0 3.984465 0.000867 0.001766 4 -2 0 1.990628 3.452078 0.000628 5 -2 0 1.991033 1.148207 3.252858 --------------------------------------------------------------------- Lengths of translation vectors: 3.984465 3.984902 3.982923 Angles of translation vectors: 60.027620 59.979018 60.017779 --------------------------------------------------------------------- ==================== ge-pbe-m-pVDZ-PP ==================== --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 32 0 -1.023319 -0.588034 -0.414013 2 32 0 1.023319 0.588034 0.414013 3 -2 0 4.084771 -0.010815 -0.004477 4 -2 0 2.050881 3.532956 -0.012640 5 -2 0 2.049559 1.180966 3.328300 --------------------------------------------------------------------- Lengths of translation vectors: 4.084788 4.085101 4.083253 Angles of translation vectors: 60.026243 59.981376 60.016483 --------------------------------------------------------------------- ==================== ge-tpss-m-pVDZ-PP ==================== --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 32 0 -1.017041 -0.585110 -0.412450 2 32 0 1.017041 0.585110 0.412450 3 -2 0 4.061938 -0.008155 -0.002906 4 -2 0 2.037138 3.514733 -0.009601 5 -2 0 2.036287 1.173430 3.311006 --------------------------------------------------------------------- Lengths of translation vectors: 4.061947 4.062434 4.060316 Angles of translation vectors: 60.026795 59.977193 60.018457 --------------------------------------------------------------------- ==================== inas-hse-pVDZ-PP ==================== --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 49 0 -1.083127 -0.623696 -0.439976 2 33 0 1.083127 0.623696 0.439976 3 -2 0 4.327742 -0.006515 -0.002538 4 -2 0 2.168947 3.745357 -0.007818 5 -2 0 2.168315 1.250214 3.529519 --------------------------------------------------------------------- Lengths of translation vectors: 4.327748 4.328059 4.326908 Angles of translation vectors: 60.020099 59.986139 60.010980 --------------------------------------------------------------------- ==================== inas-lsda-pVDZ-PP ==================== --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 49 0 -1.067039 -0.616556 -0.436377 2 33 0 1.067039 0.616556 0.436377 3 -2 0 4.269698 0.001469 0.001857 4 -2 0 2.132515 3.699505 0.001183 5 -2 0 2.133220 1.230292 3.486680 --------------------------------------------------------------------- Lengths of translation vectors: 4.269698 4.270124 4.268628 Angles of translation vectors: 60.032896 59.986895 60.019739 --------------------------------------------------------------------- ==================== inas-pbe-pVDZ-PP ==================== --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 49 0 -1.097837 -0.630192 -0.443251 2 33 0 1.097837 0.630192 0.443251 3 -2 0 4.380335 -0.014405 -0.006649 4 -2 0 2.201637 3.787277 -0.016772 5 -2 0 2.199940 1.267749 3.568356 --------------------------------------------------------------------- Lengths of translation vectors: 4.380363 4.380748 4.379508 Angles of translation vectors: 60.026971 59.991142 60.017826 --------------------------------------------------------------------- ==================== inas-tpss-pVDZ-PP ==================== --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 49 0 -1.093017 -0.628042 -0.442238 2 33 0 1.093017 0.628042 0.442238 3 -2 0 4.363101 -0.011906 -0.005258 4 -2 0 2.190826 3.773744 -0.014026 5 -2 0 2.189667 1.261902 3.555599 --------------------------------------------------------------------- Lengths of translation vectors: 4.363120 4.363606 4.362261 Angles of translation vectors: 60.028469 59.987897 60.019216 --------------------------------------------------------------------- ==================== inn-hse-pVDZ-PP ==================== --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 49 0 -0.888996 0.507275 -2.518659 2 49 0 0.889471 -0.507430 0.346212 3 7 0 -0.889453 0.518920 -0.346212 4 7 0 0.888980 -0.518764 2.518658 5 -2 0 3.558862 -0.001212 0.000798 6 -2 0 -1.778340 3.074040 -0.000608 7 -2 0 -0.001260 0.000408 5.728805 --------------------------------------------------------------------- Lengths of translation vectors: 3.558863 3.551368 5.728805 Angles of translation vectors: 89.999979 89.999748 120.069006 --------------------------------------------------------------------- ==================== inn-lsda-pVDZ-PP ==================== --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 49 0 -0.881309 0.500377 -2.496881 2 49 0 0.881363 -0.500456 0.344756 3 7 0 -0.881285 0.517161 -0.344772 4 7 0 0.881232 -0.517080 2.496897 5 -2 0 3.528122 -0.004803 -0.000090 6 -2 0 -1.759593 3.045877 0.000573 7 -2 0 -0.000246 0.000109 5.683572 --------------------------------------------------------------------- Lengths of translation vectors: 3.528125 3.517603 5.683572 Angles of translation vectors: 89.988471 90.003944 120.092885 --------------------------------------------------------------------- ==================== inn-pbe-pVDZ-PP ==================== --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 49 0 -0.900349 0.510229 -2.551318 2 49 0 0.900832 -0.510177 0.352578 3 7 0 -0.900837 0.528129 -0.352578 4 7 0 0.900357 -0.528180 2.551318 5 -2 0 3.602227 0.002372 0.000785 6 -2 0 -1.803077 3.110134 -0.000444 7 -2 0 -0.001269 -0.000102 5.806968 --------------------------------------------------------------------- Lengths of translation vectors: 3.602228 3.594999 5.806969 Angles of translation vectors: 90.001676 90.000036 120.064975 --------------------------------------------------------------------- ==================== inn-tpss-pVDZ-PP ==================== --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 49 0 -0.896796 0.507686 -2.537277 2 49 0 0.898301 -0.508325 0.346823 3 7 0 -0.898305 0.527617 -0.346823 4 7 0 0.896803 -0.526975 2.537278 5 -2 0 3.593153 0.001598 0.002443 6 -2 0 -1.797826 3.101886 -0.002136 7 -2 0 -0.003918 0.001683 5.765147 --------------------------------------------------------------------- Lengths of translation vectors: 3.593154 3.585231 5.765149 Angles of translation vectors: 90.000135 89.999971 120.070748 --------------------------------------------------------------------- ==================== inp-hse-pVDZ-PP ==================== --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 49 0 -1.045383 -0.602513 -0.425504 2 15 0 1.045383 0.602513 0.425504 3 -2 0 4.179205 -0.003278 -0.001214 4 -2 0 2.091931 3.616846 -0.005464 5 -2 0 2.092082 1.206063 3.409546 --------------------------------------------------------------------- Lengths of translation vectors: 4.179206 4.178251 4.178085 Angles of translation vectors: 60.032364 59.982545 60.000484 --------------------------------------------------------------------- ==================== inp-lsda-pVDZ-PP ==================== --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 49 0 -1.031587 -0.596277 -0.422214 2 15 0 1.031587 0.596277 0.422214 3 -2 0 4.129021 0.002940 0.002063 4 -2 0 2.061450 3.577140 0.002147 5 -2 0 2.062196 1.189639 3.372248 --------------------------------------------------------------------- Lengths of translation vectors: 4.129023 4.128621 4.127947 Angles of translation vectors: 60.029129 59.987927 60.005021 --------------------------------------------------------------------- ==================== inp-pbe-pVDZ-PP ==================== --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 49 0 -1.057169 -0.607831 -0.428334 2 15 0 1.057169 0.607831 0.428334 3 -2 0 4.221959 -0.008784 -0.004172 4 -2 0 2.117980 3.650894 -0.012073 5 -2 0 2.117511 1.220106 3.441378 --------------------------------------------------------------------- Lengths of translation vectors: 4.221970 4.220783 4.220853 Angles of translation vectors: 60.036662 59.982116 60.000017 --------------------------------------------------------------------- ==================== inp-tpss-pVDZ-PP ==================== --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 49 0 -1.055533 -0.607043 -0.427984 2 15 0 1.055533 0.607043 0.427984 3 -2 0 4.216150 -0.007948 -0.003605 4 -2 0 2.114205 3.646230 -0.011372 5 -2 0 2.114062 1.217989 3.436850 --------------------------------------------------------------------- Lengths of translation vectors: 4.216159 4.214853 4.214818 Angles of translation vectors: 60.040492 59.977807 60.001421 --------------------------------------------------------------------- ==================== insb-hse-m-pVDZ-PP ==================== --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 49 0 -1.156475 -0.665942 -0.469786 2 51 0 1.156475 0.665942 0.469786 3 -2 0 4.620754 -0.006803 -0.002984 4 -2 0 2.315847 3.998718 -0.008096 5 -2 0 2.315063 1.335329 3.768762 --------------------------------------------------------------------- Lengths of translation vectors: 4.620760 4.620926 4.620194 Angles of translation vectors: 60.013521 59.991924 60.007179 --------------------------------------------------------------------- ==================== insb-lsda-m-pVDZ-PP ==================== --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 49 0 -1.135584 -0.657119 -0.465749 2 51 0 1.135584 0.657119 0.465749 3 -2 0 4.546524 0.005186 0.003283 4 -2 0 2.267478 3.941037 0.005635 5 -2 0 2.268737 1.309291 3.715345 --------------------------------------------------------------------- Lengths of translation vectors: 4.546528 4.546786 4.545899 Angles of translation vectors: 60.030095 60.000555 60.020633 --------------------------------------------------------------------- ==================== insb-pbe-m-pVDZ-PP ==================== --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 49 0 -1.171258 -0.672179 -0.472641 2 51 0 1.171258 0.672179 0.472641 3 -2 0 4.672426 -0.016066 -0.007925 4 -2 0 2.348917 4.039235 -0.018641 5 -2 0 2.346876 1.352986 3.806346 --------------------------------------------------------------------- Lengths of translation vectors: 4.672460 4.672599 4.671902 Angles of translation vectors: 60.025064 60.002844 60.017798 --------------------------------------------------------------------- ==================== insb-tpss-m-pVDZ-PP ==================== --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 49 0 -1.166687 -0.670221 -0.471801 2 51 0 1.166687 0.670221 0.471801 3 -2 0 4.656471 -0.013215 -0.006442 4 -2 0 2.338571 4.026771 -0.015552 5 -2 0 2.337078 1.347494 3.794772 --------------------------------------------------------------------- Lengths of translation vectors: 4.656494 4.656612 4.655961 Angles of translation vectors: 60.024549 59.999841 60.016378 --------------------------------------------------------------------- ==================== mgo-hse-m2-6-311gs ==================== --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 12 0 -1.489818 -0.859931 -0.607904 2 8 0 1.492421 0.860836 0.608440 3 -2 0 2.982486 -0.001090 -0.000479 4 -2 0 1.491117 2.583507 -0.003675 5 -2 0 1.490671 0.858943 2.436788 --------------------------------------------------------------------- Lengths of translation vectors: 2.982487 2.982944 2.982921 Angles of translation vectors: 60.119255 60.033151 60.028802 --------------------------------------------------------------------- ==================== mgo-lsda-m-6-311gs ==================== --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 12 0 -1.478444 -0.853728 -0.603755 2 8 0 1.475002 0.852483 0.602973 3 -2 0 2.952987 0.002431 0.001010 4 -2 0 1.476844 2.558674 -0.000583 5 -2 0 1.477106 0.851266 2.413039 --------------------------------------------------------------------- Lengths of translation vectors: 2.952988 2.954299 2.954531 Angles of translation vectors: 60.046407 59.969412 59.959682 --------------------------------------------------------------------- ==================== mgo-pbe-m-6-311gs ==================== --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 12 0 -1.504116 -0.867947 -0.613289 2 8 0 1.514383 0.871653 0.615546 3 -2 0 3.016667 -0.003070 -0.000885 4 -2 0 1.511103 2.613078 -0.006214 5 -2 0 1.509399 0.869158 2.464870 --------------------------------------------------------------------- Lengths of translation vectors: 3.016669 3.018551 3.018163 Angles of translation vectors: 60.134395 60.028281 60.018200 --------------------------------------------------------------------- ==================== mgo-tpss-m-6-311gs ==================== --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 12 0 -1.497748 -0.864213 -0.610733 2 8 0 1.504571 0.866607 0.612170 3 -2 0 3.002991 -0.003245 -0.001450 4 -2 0 1.501147 2.601329 -0.007325 5 -2 0 1.500115 0.863275 2.454497 --------------------------------------------------------------------- Lengths of translation vectors: 3.002993 3.003400 3.003355 Angles of translation vectors: 60.223904 60.081065 60.074020 --------------------------------------------------------------------- ==================== mgs-zb-hse-m2-6-311gs ==================== --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 12 0 -0.993839 -0.573793 -0.405733 2 16 0 0.993839 0.573793 0.405733 3 -2 0 3.975354 0.000000 0.000000 4 -2 0 1.987677 3.442758 0.000000 5 -2 0 1.987677 1.147586 3.245863 --------------------------------------------------------------------- Lengths of translation vectors: 3.975354 3.975354 3.975354 Angles of translation vectors: 60.000000 60.000000 60.000000 --------------------------------------------------------------------- ==================== mgs-zb-lsda-m2-6-311gs ==================== --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 12 0 -0.994214 -0.573124 -0.406580 2 16 0 0.994214 0.573124 0.406580 3 -2 0 3.985234 0.010479 0.005673 4 -2 0 1.980373 3.433156 -0.014895 5 -2 0 1.988008 1.133136 3.245834 --------------------------------------------------------------------- Lengths of translation vectors: 3.985252 3.963415 3.971349 Angles of translation vectors: 60.382476 59.834518 59.871998 --------------------------------------------------------------------- ==================== mgs-zb-pbe-m2-6-311gs ==================== --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 12 0 -1.013789 -0.583004 -0.411601 2 16 0 1.013789 0.583004 0.411601 3 -2 0 4.053651 -0.002304 -0.000360 4 -2 0 2.025932 3.494524 -0.018618 5 -2 0 2.030996 1.161600 3.299519 --------------------------------------------------------------------- Lengths of translation vectors: 4.053651 4.039362 4.044884 Angles of translation vectors: 60.230170 59.875605 59.930108 --------------------------------------------------------------------- ==================== mgs-zb-tpss-m2-6-311gs ==================== --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 12 0 -1.013178 -0.582169 -0.411875 2 16 0 1.013178 0.582169 0.411875 3 -2 0 4.052813 -0.000197 0.000536 4 -2 0 2.022347 3.490997 -0.020665 5 -2 0 2.030630 1.159881 3.297668 --------------------------------------------------------------------- Lengths of translation vectors: 4.052813 4.034523 4.042697 Angles of translation vectors: 60.273599 59.841773 59.919407 --------------------------------------------------------------------- ==================== mgse-hse-m-pVDZ-PP ==================== --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 12 0 -1.936412 -1.118646 -0.790765 2 34 0 1.952207 1.123592 0.793474 3 -2 0 3.889654 -0.001439 0.003270 4 -2 0 1.944939 3.367650 -0.009905 5 -2 0 1.943832 1.119145 3.175068 --------------------------------------------------------------------- Lengths of translation vectors: 3.889656 3.888953 3.887419 Angles of translation vectors: 60.178916 59.959540 60.013476 --------------------------------------------------------------------- ==================== mgse-lsda-m-pVDZ-PP ==================== --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 12 0 -1.913209 -1.104547 -0.780956 2 34 0 1.915529 1.105229 0.781319 3 -2 0 3.829845 -0.001243 0.000512 4 -2 0 1.913979 3.318468 -0.004601 5 -2 0 1.914129 1.102718 3.128547 --------------------------------------------------------------------- Lengths of translation vectors: 3.829846 3.830870 3.829841 Angles of translation vectors: 60.122885 60.012626 60.043745 --------------------------------------------------------------------- ==================== mgse-pbe-m-pVDZ-PP ==================== --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 12 0 -1.945468 -1.124468 -0.794788 2 34 0 1.966565 1.131197 0.798473 3 -2 0 3.911013 -0.003092 0.003204 4 -2 0 1.958170 3.387983 -0.010180 5 -2 0 1.956122 1.127496 3.193591 --------------------------------------------------------------------- Lengths of translation vectors: 3.911016 3.913178 3.911097 Angles of translation vectors: 60.149303 59.961132 60.018725 --------------------------------------------------------------------- ==================== mgse-tpss-m-pVDZ-PP ==================== --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 12 0 -1.941922 -1.122028 -0.793091 2 34 0 1.960936 1.128008 0.796363 3 -2 0 3.903836 -0.002630 0.003571 4 -2 0 1.952480 3.381101 -0.011812 5 -2 0 1.950949 1.122851 3.187087 --------------------------------------------------------------------- Lengths of translation vectors: 3.903838 3.904377 3.901861 Angles of translation vectors: 60.213232 59.963101 60.033861 --------------------------------------------------------------------- ==================== mgte-hse-m2-pVDZ-PP ==================== --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 12 0 -1.142693 -0.659162 -0.465855 2 52 0 1.142693 0.659162 0.465855 3 -2 0 4.569289 -0.002321 -0.000289 4 -2 0 2.286087 3.956928 -0.003006 5 -2 0 2.285992 1.318539 3.729108 --------------------------------------------------------------------- Lengths of translation vectors: 4.569290 4.569844 4.568430 Angles of translation vectors: 60.020208 59.987374 60.012237 --------------------------------------------------------------------- ==================== mgte-lsda-m2-pVDZ-PP ==================== --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 12 0 -1.123009 -0.650768 -0.461957 2 52 0 1.123009 0.650768 0.461957 3 -2 0 4.499684 0.009138 0.006056 4 -2 0 2.241259 3.902674 0.009899 5 -2 0 2.242941 1.294135 3.678423 --------------------------------------------------------------------- Lengths of translation vectors: 4.499697 4.500467 4.498485 Angles of translation vectors: 60.028196 59.981310 60.015324 --------------------------------------------------------------------- ==================== mgte-pbe-m2-pVDZ-PP ==================== --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 12 0 -1.150380 -0.662402 -0.467361 2 52 0 1.150380 0.662402 0.467361 3 -2 0 4.596502 -0.006870 -0.002592 4 -2 0 2.303560 3.978266 -0.008296 5 -2 0 2.302798 1.327794 3.748761 --------------------------------------------------------------------- Lengths of translation vectors: 4.596508 4.597071 4.595554 Angles of translation vectors: 60.022528 59.986765 60.013243 --------------------------------------------------------------------- ==================== mgte-tpss-m2-pVDZ-PP ==================== --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 12 0 -1.151220 -0.662648 -0.467622 2 52 0 1.151220 0.662648 0.467622 3 -2 0 4.599623 -0.007253 -0.002708 4 -2 0 2.305236 3.980682 -0.009137 5 -2 0 2.304759 1.328745 3.750704 --------------------------------------------------------------------- Lengths of translation vectors: 4.599629 4.600003 4.598397 Angles of translation vectors: 60.025861 59.981964 60.014962 --------------------------------------------------------------------- ==================== si-hse-m-6-311gs ==================== --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 14 0 -0.962615 -0.555484 -0.392594 2 14 0 0.962615 0.555484 0.392594 3 -2 0 3.850045 -0.001276 0.000805 4 -2 0 1.925320 3.334464 -0.002137 5 -2 0 1.925535 1.109829 3.141745 --------------------------------------------------------------------- Lengths of translation vectors: 3.850045 3.850391 3.848372 Angles of translation vectors: 60.034039 59.971823 60.016856 --------------------------------------------------------------------- ==================== si-lsda-m-6-311gs ==================== --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 14 0 -0.956104 -0.552401 -0.390758 2 14 0 0.956104 0.552401 0.390758 3 -2 0 3.826043 0.000875 0.002778 4 -2 0 1.911039 3.315443 0.000069 5 -2 0 1.911636 1.101051 3.122921 --------------------------------------------------------------------- Lengths of translation vectors: 3.826044 3.826778 3.823519 Angles of translation vectors: 60.054173 59.958546 60.027539 --------------------------------------------------------------------- ==================== si-pbe-m-6-311gs ==================== --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 14 0 -0.969215 -0.558677 -0.394382 2 14 0 0.969215 0.558677 0.394382 3 -2 0 3.874534 -0.003988 -0.000159 4 -2 0 1.939596 3.354822 -0.005218 5 -2 0 1.939476 1.117090 3.160110 --------------------------------------------------------------------- Lengths of translation vectors: 3.874536 3.875163 3.872434 Angles of translation vectors: 60.045004 59.966205 60.024582 --------------------------------------------------------------------- ==================== si-tpss-m-6-311gs ==================== --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 14 0 -0.966701 -0.557471 -0.393