* FEFF8 input file generated 2025-06-07 04:58:59 * larixite 2025.5.0 * pymatgetn 2025.1.9 TITLE Formula: K4UC3O11 TITLE SpaceGroup: C2/c * * crystallographic sites: * To change the absorber site, re-run using `absorber_site` * with the corresponding site index (counting from 1) * site X Y Z Wyckoff species * 1 0.68370 0.34580 0.34690 8f K * 2 0.60230 0.81980 0.54400 8f K * 3 0.50000 0.69451 0.25000 4e U <- absorber * 4 0.62720 0.53730 0.08590 8f C * 5 0.50000 0.00680 0.25000 4e C * 6 0.54300 0.92980 0.16990 8f O * 7 0.60390 0.67850 0.07890 8f O * 8 0.56510 0.47380 0.16110 8f O * 9 0.50000 0.14320 0.25000 4e O * 10 0.70130 0.47390 0.02780 8f O * 11 0.66180 0.69590 0.32100 8f O * * edge energy = eV EDGE L3 S02 1.0 * pot xsph fms paths genfmt ff2chi CONTROL 1 1 1 1 1 1 PRINT 1 0 0 0 0 3 *** ixc=0 means to use Hedin-Lundqvist * ixc [ Vr Vi ] EXCHANGE 0 RPATH 7.00 EXAFS 20 NLEG 6 * POLARIZATION 0 0 0 * r_scf [ l_scf n_scf ca ] *SCF 5.0 * emin emax eimag *LDOS -30 20 0.1 POTENTIALS * ipot z tag 0 92 U 1 8 O 2 19 K 3 6 C 4 92 U ATOMS * x y z ipot tag distance site_info 0.00000 0.00000 0.00000 0 U 0.00000 * U_3 1.65138 0.01279 0.72037 1 O 1.80171 * O_11 -1.65138 0.01279 -0.72037 1 O 1.80171 * O_11 -0.66443 -2.03097 1.14631 1 O 2.42494 * O_8 0.66443 -2.03097 -1.14631 1 O 2.42494 * O_8 -0.43887 2.16514 1.01855 1 O 2.43267 * O_6 0.43887 2.16514 -1.01855 1 O 2.43267 * O_6 1.06043 -0.14732 -2.18670 1 O 2.43472 * O_7 -1.06043 -0.14732 2.18670 1 O 2.43472 * O_7 0.00000 2.87369 0.00000 3 C 2.87369 * C_5 1.29824 -1.44665 -2.12238 3 C 2.87797 * C_4 -1.29824 -1.44665 2.12238 3 C 2.87797 * C_4 -3.22824 1.39217 1.47338 2 K 3.81190 * K_1 3.22824 1.39217 -1.47338 2 K 3.81190 * K_1 -1.04410 1.15292 -3.50108 2 K 3.83105 * K_2 1.04410 1.15292 3.50108 2 K 3.83105 * K_2 1.87489 -3.20883 1.01704 2 K 3.85307 * K_1 -1.87489 -3.20883 -1.01704 2 K 3.85307 * K_1 2.05452 -2.03005 -2.90034 1 O 4.09318 * O_10 -2.05452 -2.03005 2.90034 1 O 4.09318 * O_10 -2.05452 -1.54971 -3.21266 1 O 4.11629 * O_10 2.05452 -1.54971 3.21266 1 O 4.11629 * O_10 0.00000 4.12885 0.00000 1 O 4.12885 * O_9 -4.05904 -0.13168 -2.15558 2 K 4.59779 * K_2 4.05904 -0.13168 2.15558 2 K 4.59779 * K_2 -3.04861 2.57095 -2.44400 1 O 4.67728 * O_10 3.04861 2.57095 2.44400 1 O 4.67728 * O_10 -1.29824 -2.13312 -3.99062 3 C 4.70751 * C_4 1.29824 -2.13312 3.99062 3 C 4.70751 * C_4 -0.00000 -5.07315 0.00000 1 O 5.07315 * O_9 -5.10314 -0.47215 0.45634 1 O 5.14521 * O_9 5.10314 -0.47215 -0.45634 1 O 5.14521 * O_9 -4.43871 2.57003 -0.68997 1 O 5.17525 * O_8 4.43871 2.57003 0.68997 1 O 5.17525 * O_8 -3.80490 3.15435 -1.66604 3 C 5.21564 * C_4 3.80490 3.15435 1.66604 3 C 5.21564 * C_4 -0.66443 -1.54879 -4.96669 1 O 5.24483 * O_8 0.66443 -1.54879 4.96669 1 O 5.24483 * O_8 -1.04410 4.46932 2.61192 2 K 5.28082 * K_2 1.04410 4.46932 -2.61192 2 K 5.28082 * K_2 -4.66427 -2.43586 -0.56221 1 O 5.29196 * O_6 4.66427 -2.43586 0.56221 1 O 5.29196 * O_6 -1.06043 -3.43244 -3.92630 1 O 5.32184 * O_7 1.06043 -3.43244 3.92630 1 O 5.32184 * O_7 5.10314 -1.72731 -0.45634 3 C 5.40683 * C_5 -5.10314 -1.72731 0.45634 3 C 5.40683 * C_5 1.87489 -0.37093 -5.09596 2 K 5.44257 * K_1 -1.87489 -0.37093 5.09596 2 K 5.44257 * K_1 -1.04410 -4.73268 2.61192 2 K 5.50550 * K_2 1.04410 -4.73268 -2.61192 2 K 5.50550 * K_2 -3.04861 3.05129 3.66900 1 O 5.66268 * O_10 3.04861 3.05129 -3.66900 1 O 5.66268 * O_10 3.45176 -4.58821 -1.17671 1 O 5.86097 * O_11 -3.45176 -4.58821 1.17671 1 O 5.86097 * O_11 -3.45176 4.61379 1.17671 1 O 5.88102 * O_11 3.45176 4.61379 -1.17671 1 O 5.88102 * O_11 -4.04270 1.16856 4.38264 1 O 6.07590 * O_7 4.04270 1.16856 -4.38264 1 O 6.07590 * O_7 -3.45176 1.00845 -4.93629 1 O 6.10725 * O_11 3.45176 1.00845 4.93629 1 O 6.10725 * O_11 -0.43887 3.45710 -5.09445 1 O 6.17232 * O_6 0.43887 3.45710 5.09445 1 O 6.17232 * O_6 -5.54201 -2.43586 1.47489 1 O 6.23077 * O_6 5.54201 -2.43586 -1.47489 1 O 6.23077 * O_6 -4.04270 4.45368 -1.73036 1 O 6.25882 * O_7 4.04270 4.45368 1.73036 1 O 6.25882 * O_7 0.00000 1.49339 -6.11300 1 O 6.29277 * O_9 0.00000 1.49339 6.11300 1 O 6.29277 * O_9 -0.00000 -6.32831 0.00000 3 C 6.32831 * C_5 -3.80490 2.46788 4.44696 3 C 6.35163 * C_4 3.80490 2.46788 -4.44696 3 C 6.35163 * C_4 -1.87489 5.99317 -1.01704 2 K 6.36142 * K_1 1.87489 5.99317 1.01704 2 K 6.36142 * K_1 4.04270 -4.74832 1.73036 1 O 6.47180 * O_7 -4.04270 -4.74832 -1.73036 1 O 6.47180 * O_7 -5.76757 2.57003 1.60265 1 O 6.51447 * O_8 5.76757 2.57003 -1.60265 1 O 6.51447 * O_8 -4.05904 -3.44808 3.95742 2 K 6.63522 * K_2 4.05904 -3.44808 -3.95742 2 K 6.63522 * K_2 -1.65138 -3.59255 5.39263 1 O 6.68684 * O_11 1.65138 -3.59255 -5.39263 1 O 6.68684 * O_11 0.00000 2.74855 -6.11300 3 C 6.70248 * C_5 0.00000 2.74855 6.11300 3 C 6.70248 * C_5 -6.14724 -0.13168 3.06826 2 K 6.87169 * K_2 6.14724 -0.13168 -3.06826 2 K 6.87169 * K_2 -5.10314 4.60100 0.45634 4 U 6.88618 * U_3 5.10314 -4.60100 -0.45634 4 U 6.88618 * U_3 -5.10314 -4.60100 0.45634 4 U 6.88618 * U_3 5.10314 4.60100 -0.45634 4 U 6.88618 * U_3 * END