* FEFF8 input file generated 2025-06-07 06:13:02 * larixite 2025.5.0 * pymatgetn 2025.1.9 TITLE Formula: UC3N4O11 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 0.50000 0.69280 0.25000 4e U <- absorber * 2 0.50000 0.00380 0.25000 4e C * 3 0.61710 0.54000 0.09100 8f C * 4 0.67760 0.33590 0.35280 8f N * 5 0.60610 0.82890 0.53980 8f N * 6 0.50000 0.13330 0.25000 4e O * 7 0.57060 0.47470 0.16650 8f O * 8 0.53890 0.92610 0.17150 8f O * 9 0.59650 0.67970 0.08680 8f O * 10 0.67430 0.47480 0.02580 8f O * 11 0.65320 0.69450 0.32280 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 7 N 3 6 C ATOMS * x y z ipot tag distance site_info 0.00000 0.00000 0.00000 0 U 0.00000 * U_1 1.62582 0.01595 0.75168 1 O 1.79125 * O_11 -1.62582 0.01595 -0.75168 1 O 1.79125 * O_11 -1.02410 -0.12288 2.21290 1 O 2.44147 * O_9 1.02410 -0.12288 -2.21290 1 O 2.44147 * O_9 -0.41282 2.18835 1.05540 1 O 2.46438 * O_8 0.41282 2.18835 -1.05540 1 O 2.46438 * O_8 -0.74924 -2.04578 1.15768 1 O 2.46714 * O_7 0.74924 -2.04578 -1.15768 1 O 2.46714 * O_7 -1.24271 -1.43326 2.18364 3 C 2.89255 * C_3 1.24271 -1.43326 -2.18364 3 C 2.89255 * C_3 0.00000 2.91718 0.00000 3 C 2.91718 * C_2 1.12598 1.27662 3.59664 2 N 3.97912 * N_5 -1.12598 1.27662 -3.59664 2 N 3.97912 * N_5 1.88476 -3.34772 1.10790 2 N 3.99838 * N_4 -1.88476 -3.34772 -1.10790 2 N 3.99838 * N_4 -3.42144 1.34228 1.70778 2 N 4.05271 * N_4 3.42144 1.34228 -1.70778 2 N 4.05271 * N_4 1.84974 -1.57209 3.33491 1 O 4.12488 * O_10 -1.84974 -1.57209 -3.33491 1 O 4.12488 * O_10 0.00000 4.13189 0.00000 1 O 4.13189 * O_6 -1.84974 -2.04484 3.09009 1 O 4.14144 * O_10 1.84974 -2.04484 -3.09009 1 O 4.14144 * O_10 -4.18022 -0.20355 -2.22849 2 N 4.74150 * N_5 4.18022 -0.20355 2.22849 2 N 4.74150 * N_5 -1.24271 -2.18366 -4.24136 3 C 4.92969 * C_3 1.24271 -2.18366 4.24136 3 C 4.92969 * C_3 -3.45646 2.64516 -2.49021 1 O 5.01449 * O_10 3.45646 2.64516 2.49021 1 O 5.01449 * O_10 -0.00000 -5.24811 -0.00000 1 O 5.24811 * O_6 -4.55696 2.64422 -0.55780 1 O 5.29802 * O_7 4.55696 2.64422 0.55780 1 O 5.29802 * O_7 -5.30620 -0.55811 0.59987 1 O 5.36909 * O_6 5.30620 -0.55811 -0.59987 1 O 5.36909 * O_6 -1.12598 4.48645 2.82836 2 N 5.42178 * N_5 1.12598 4.48645 -2.82836 2 N 5.42178 * N_5 -4.06349 3.25674 -1.58377 3 C 5.44303 * C_3 4.06349 3.25674 1.58377 3 C 5.44303 * C_3 4.89338 -2.50165 0.45552 1 O 5.51461 * O_8 -4.89338 -2.50165 -0.45552 1 O 5.51461 * O_8 0.74924 -1.57115 5.26732 1 O 5.54748 * O_7 -0.74924 -1.57115 -5.26732 1 O 5.54748 * O_7 1.02410 -3.49405 4.21210 1 O 5.56767 * O_9 -1.02410 -3.49405 -4.21210 1 O 5.56767 * O_9 5.30620 -1.77282 -0.59987 3 C 5.62659 * C_2 -5.30620 -1.77282 0.59987 3 C 5.62659 * C_2 -1.88476 -0.26921 5.31710 2 N 5.64768 * N_4 1.88476 -0.26921 -5.31710 2 N 5.64768 * N_4 -1.12598 -4.89355 2.82836 2 N 5.76318 * N_5 1.12598 -4.89355 -2.82836 2 N 5.76318 * N_5 -3.45646 3.11791 3.93479 1 O 6.09517 * O_10 3.45646 3.11791 -3.93479 1 O 6.09517 * O_10 3.68038 -4.67405 -1.35155 1 O 6.10071 * O_11 -3.68038 -4.67405 1.35155 1 O 6.10071 * O_11 -3.68038 4.70595 1.35155 1 O 6.12518 * O_11 3.68038 4.70595 -1.35155 1 O 6.12518 * O_11 3.68038 1.05713 5.07345 1 O 6.35630 * O_11 -3.68038 1.05713 -5.07345 1 O 6.35630 * O_11 -1.88476 6.03228 -1.10790 2 N 6.41624 * N_4 1.88476 6.03228 1.10790 2 N 6.41624 * N_4 5.71902 -2.50165 -1.65527 1 O 6.45797 * O_8 -5.71902 -2.50165 1.65527 1 O 6.45797 * O_8 -0.00000 -6.46282 -0.00000 3 C 6.46282 * C_2 -0.41282 3.57472 -5.36960 1 O 6.46388 * O_8 0.41282 3.57472 5.36960 1 O 6.46388 * O_8 -4.28210 4.56712 -1.61302 1 O 6.46505 * O_9 4.28210 4.56712 1.61302 1 O 6.46505 * O_9 -4.28210 1.19595 4.81198 1 O 6.55148 * O_9 4.28210 1.19595 -4.81198 1 O 6.55148 * O_9 0.00000 1.63118 -6.42500 1 O 6.62883 * O_6 0.00000 1.63118 6.42500 1 O 6.62883 * O_6 4.28210 -4.81288 1.61302 1 O 6.64094 * O_9 -4.28210 -4.81288 -1.61302 1 O 6.64094 * O_9 -4.06349 2.50634 4.84123 3 C 6.79935 * C_3 4.06349 2.50634 -4.84123 3 C 6.79935 * C_3 -4.18022 -3.41338 4.19651 2 N 6.83638 * N_5 4.18022 -3.41338 -4.19651 2 N 6.83638 * N_5 -6.05543 2.64422 1.75755 1 O 6.83734 * O_7 6.05543 2.64422 -1.75755 1 O 6.83734 * O_7 -1.62582 -3.63287 5.67332 1 O 6.93020 * O_11 1.62582 -3.63287 -5.67332 1 O 6.93020 * O_11 * END