* FEFF8 input file generated 2025-06-06 15:52:59 * larixite 2025.5.0 * pymatgetn 2025.1.9 TITLE Formula: AlHO2 TITLE SpaceGroup: P1 * * 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 0.09678 0.06433 0.98095 1a Al * 2 0.10358 0.57186 0.46670 1a Al * 3 0.12274 0.59373 0.98749 1a Al * 4 0.14210 0.09036 0.47615 1a Al * 5 0.35695 0.32589 0.00446 1a Al * 6 0.37462 0.82779 0.54637 1a Al * 7 0.40192 0.32948 0.51986 1a Al * 8 0.41540 0.84697 0.05300 1a Al * 9 0.59619 0.89700 0.78959 1a Al * 10 0.60646 0.93621 0.31073 1a Al <- absorber * 11 0.61090 0.41459 0.77374 1a Al * 12 0.62544 0.42476 0.27005 1a Al * 13 0.85901 0.67901 0.22351 1a Al * 14 0.87292 0.15453 0.72518 1a Al * 15 0.88691 0.65452 0.72234 1a Al * 16 0.89620 0.16642 0.23026 1a Al * 17 0.11976 0.84441 0.40099 1a H * 18 0.13814 0.32959 0.38774 1a H * 19 0.19355 0.71511 0.78109 1a H * 20 0.25475 0.90224 0.85939 1a H * 21 0.32278 0.38928 0.22815 1a H * 22 0.34755 0.10537 0.12276 1a H * 23 0.37637 0.58219 0.59139 1a H * 24 0.39039 0.61512 0.12488 1a H * 25 0.59383 0.14168 0.83005 1a H * 26 0.63671 0.19177 0.36760 1a H * 27 0.73007 0.82772 0.59190 1a H * 28 0.76293 0.58474 0.92582 1a H * 29 0.82723 0.09495 0.49660 1a H * 30 0.84457 0.91920 0.15727 1a H * 31 0.87354 0.39292 0.64620 1a H * 32 0.87610 0.39278 0.12384 1a H * 33 0.04040 0.67178 0.33620 1a O * 34 0.04625 0.12353 0.82842 1a O * 35 0.07999 0.18249 0.33618 1a O * 36 0.08589 0.67842 0.82561 1a O * 37 0.17830 0.42712 0.96430 1a O * 38 0.18471 0.90877 0.46250 1a O * 39 0.20999 0.41082 0.42530 1a O * 40 0.22272 0.90935 0.95519 1a O * 41 0.28179 0.16128 0.05591 1a O * 42 0.30209 0.65286 0.53971 1a O * 43 0.31980 0.16921 0.55324 1a O * 44 0.32121 0.67541 0.06646 1a O * 45 0.38628 0.86013 0.71599 1a O * 46 0.42499 0.39574 0.16721 1a O * 47 0.42706 0.94110 0.19810 1a O * 48 0.45666 0.44558 0.64754 1a O * 49 0.54235 0.31468 0.90281 1a O * 50 0.57489 0.86971 0.46812 1a O * 51 0.58077 0.32306 0.40547 1a O * 52 0.59848 0.84900 0.95058 1a O * 53 0.66236 0.07574 0.77423 1a O * 54 0.66323 0.59416 0.26944 1a O * 55 0.70910 0.10472 0.32941 1a O * 56 0.73107 0.56801 0.82981 1a O * 57 0.77094 0.81210 0.68695 1a O * 58 0.79340 0.85633 0.22645 1a O * 59 0.80164 0.32602 0.69936 1a O * 60 0.81450 0.33676 0.18998 1a O * 61 0.91883 0.61676 0.06564 1a O * 62 0.92496 0.09016 0.56386 1a O * 63 0.92738 0.05997 0.09689 1a O * 64 0.94037 0.55309 0.58985 1a O * * edge energy = eV EDGE K 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 8.00 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 13 Al 1 8 O 2 1 H 3 13 Al ATOMS * x y z ipot tag distance site_info 0.00000 0.00000 0.00000 0 Al 0.00000 * Al_10 -1.31942 0.04787 -1.12052 1 O 1.73168 * O_47 -0.23038 -0.65082 1.59062 1 O 1.73399 * O_50 1.37685 -0.78186 -0.85570 1 O 1.79979 * O_58 0.75029 1.64933 0.16812 1 O 1.81975 * O_55 1.75140 -0.16645 -1.55996 2 H 2.35129 * H_30 0.21563 2.50133 0.55125 2 H 2.57041 * H_26 1.61922 1.55373 1.84241 2 H 2.90352 * H_29 -1.40260 -0.87342 -2.57261 3 Al 3.05753 * Al_8 -1.70200 -1.06116 2.39547 3 Al 3.12428 * Al_6 -1.90845 1.65571 -1.88474 2 H 3.15211 * H_22 0.91187 -1.06181 2.82769 2 H 3.15512 * H_27 2.12451 2.25325 -0.84750 3 Al 3.21075 * Al_16 1.86403 -2.51734 -0.87702 3 Al 3.25281 * Al_13 0.42655 -3.34779 -0.39460 1 O 3.39785 * O_54 2.35666 1.21131 -2.18378 1 O 3.43366 * O_63 -3.10072 -0.26859 1.55951 1 O 3.48118 * O_38 -0.05633 -0.85354 -3.61651 1 O 3.71629 * O_52 2.33802 1.50684 2.51234 1 O 3.74817 * O_62 -3.57661 -0.89853 0.95011 2 H 3.80818 * H_17 -0.19925 3.78636 0.92671 1 O 3.90321 * O_51 -2.11425 2.28050 2.44359 1 O 3.95498 * O_43 -1.58037 -3.14272 -1.83068 2 H 3.96556 * H_24 3.77708 -0.89853 0.87760 2 H 3.98043 * H_17 -2.09073 -2.55255 -2.41784 1 O 4.09055 * O_44 -3.41890 1.50877 1.68663 3 Al 4.10000 * Al_4 3.19813 -2.58816 0.24409 1 O 4.12143 * O_33 -2.39356 2.20291 -2.55660 1 O 4.13741 * O_41 1.21285 -1.21468 3.78219 1 O 4.15348 * O_57 3.47560 2.41045 0.20364 1 O 4.23456 * O_35 -2.23074 -2.77329 2.34643 1 O 4.26299 * O_42 1.51920 3.92041 -1.25924 1 O 4.38900 * O_60 -1.61710 -0.74468 4.09878 1 O 4.46873 * O_45 3.93479 1.50877 1.61413 3 Al 4.51269 * Al_4 4.25297 -0.26859 1.48700 1 O 4.51344 * O_38 -2.82123 -0.26288 -3.54723 1 O 4.53996 * O_40 -3.87809 2.41045 0.27615 1 O 4.57451 * O_35 2.30558 -3.12659 -2.46509 1 O 4.60087 * O_61 -1.51458 3.84912 2.09011 3 Al 4.63446 * Al_7 -1.68259 -3.46497 2.86618 2 H 4.80126 * H_23 0.12652 4.78168 -0.44636 3 Al 4.80414 * Al_12 -0.07451 -0.38376 4.82127 3 Al 4.83710 * Al_9 0.40735 1.36565 4.64886 1 O 4.86239 * O_53 -4.15556 -2.58816 0.31659 1 O 4.90586 * O_33 -1.34669 4.49764 -1.46433 1 O 4.91799 * O_46 -2.09817 4.43442 -0.84337 2 H 4.97771 * H_21 0.15315 -5.00589 -0.37328 3 Al 5.02212 * Al_12 1.95361 2.13679 4.13439 3 Al 5.04734 * Al_14 3.60220 1.25398 -3.36276 3 Al 5.08493 * Al_1 -3.75149 1.25398 -3.29025 3 Al 5.14508 * Al_1 -2.58549 -0.33245 -4.51288 2 H 5.21166 * H_20 -3.45436 3.85024 0.77998 2 H 5.23119 * H_18 -1.84521 3.81400 -3.09171 3 Al 5.24501 * Al_5 -0.09835 2.01105 -4.85015 2 H 5.25147 * H_25 1.97067 4.46868 -1.93319 2 H 5.25261 * H_32 -0.07451 -0.38376 -5.23954 3 Al 5.25410 * Al_9 2.46569 -3.74985 2.81189 1 O 5.29601 * O_64 1.16002 -3.43998 -3.85815 2 H 5.29759 * H_28 3.66534 -3.56610 1.55978 3 Al 5.34647 * Al_2 -3.68835 -3.56610 1.63228 3 Al 5.38381 * Al_2 2.06982 -2.75708 4.14135 3 Al 5.38855 * Al_15 3.89933 3.85024 0.70747 2 H 5.52536 * H_18 -4.99703 1.21131 -2.11127 1 O 5.55833 * O_63 -0.48150 3.70430 -4.12708 1 O 5.56655 * O_49 -0.09835 2.01105 5.21066 2 H 5.58614 * H_25 0.40735 1.36565 -5.41195 1 O 5.59644 * O_53 -2.92819 4.64526 1.14675 1 O 5.60962 * O_39 1.42493 3.81530 3.86723 1 O 5.61627 * O_59 -1.32005 -5.28993 -1.39125 1 O 5.62685 * O_46 -5.22918 2.25325 -0.77499 3 Al 5.74648 * Al_16 -2.07154 -5.35316 -0.77029 2 H 5.79145 * H_21 -5.60229 -0.16645 -1.48745 2 H 5.79878 * H_30 4.53246 -0.26288 -3.61973 1 O 5.80645 * O_40 -3.54801 -3.35204 -3.19199 3 Al 5.83210 * Al_3 -5.01567 1.50684 2.58484 1 O 5.84029 * O_62 1.95182 4.47006 3.32231 2 H 5.90159 * H_31 1.99731 -5.31889 -1.86011 2 H 5.97828 * H_32 -1.08852 -4.80202 3.43527 1 O 6.00378 * O_48 5.44524 1.65571 -1.95725 2 H 6.01854 * H_22 -2.90156 -5.14231 1.21983 1 O 6.02913 * O_39 4.96013 2.20291 -2.62910 1 O 6.03058 * O_41 3.80568 -3.35204 -3.26449 3 Al 6.03128 * Al_3 -3.03053 -2.16404 4.77829 2 H 6.05799 * H_19 -5.97684 -0.78186 -0.78319 1 O 6.07843 * O_58 -0.17261 -6.00121 0.99979 1 O 6.08637 * O_51 0.92617 -3.60375 -4.82061 1 O 6.08959 * O_56 -5.48966 -2.51734 -0.80451 3 Al 6.09266 * Al_13 -1.11515 4.98555 3.36218 1 O 6.11584 * O_48 -2.58549 -0.33245 5.54793 2 H 6.12983 * H_20 3.22910 1.83344 -4.89807 1 O 6.14651 * O_34 6.03427 0.04787 -1.19303 1 O 6.15126 * O_47 1.54583 -5.86716 -1.18616 1 O 6.18224 * O_60 5.23944 2.28050 2.37108 1 O 6.18663 * O_43 5.65169 -1.06116 2.32296 3 Al 6.20192 * Al_6 -1.61710 -0.74468 -5.96203 1 O 6.22217 * O_45 -5.73447 1.55373 1.91492 2 H 6.24221 * H_29 5.12295 -2.77329 2.27393 1 O 6.25351 * O_42 5.26296 -2.55255 -2.49034 1 O 6.35737 * O_44 3.22910 1.83344 5.16274 1 O 6.35944 * O_34 -5.04811 -3.12659 -2.39258 1 O 6.40183 * O_61 0.92617 -3.60375 5.24020 1 O 6.42686 * O_56 -3.03053 -2.16404 -5.28252 2 H 6.46314 * H_19 0.39992 6.43978 -0.46768 1 O 6.46911 * O_54 -1.48794 -5.93845 2.16319 3 Al 6.49297 * Al_7 -0.05633 -0.85354 6.44430 1 O 6.50083 * O_52 4.42550 4.64526 1.07424 1 O 6.50519 * O_39 1.21285 -1.21468 -6.27862 1 O 6.50903 * O_57 3.53246 -2.52316 -4.89670 1 O 6.54387 * O_36 5.95109 -0.87342 -2.64512 3 Al 6.57077 * Al_8 0.01988 4.68214 4.62292 3 Al 6.57984 * Al_11 1.95361 2.13679 -5.92642 3 Al 6.59583 * Al_14 -4.12459 1.83344 -4.82556 1 O 6.60755 * O_34 1.97846 -5.31751 3.39540 2 H 6.61203 * H_31 4.76820 -0.33245 -4.58538 2 H 6.62359 * H_20 -3.82123 -2.52316 -4.82419 1 O 6.65139 * O_36 -3.16166 4.80486 -3.49028 1 O 6.72791 * O_37 3.53246 -2.52316 5.16411 1 O 6.74630 * O_36 4.32317 -2.16404 4.70578 2 H 6.74664 * H_19 -4.88800 -3.74985 2.88439 1 O 6.80247 * O_64 -3.13502 -4.98271 -3.41720 1 O 6.80684 * O_37 -6.60340 1.64933 0.24062 1 O 6.81051 * O_55 5.77332 -3.14272 -1.90319 2 H 6.84325 * H_24 2.06982 -2.75708 -5.91946 3 Al 6.85023 * Al_15 4.45213 -5.14231 1.14732 1 O 6.89791 * O_39 -3.42773 -5.93733 0.85306 2 H 6.90862 * H_18 -4.12459 1.83344 5.23525 1 O 6.91242 * O_34 -1.81857 -5.97357 -3.01863 3 Al 6.93562 * Al_5 0.04651 -5.10543 4.69601 3 Al 6.93686 * Al_11 5.25552 4.43442 -0.91587 2 H 6.93710 * H_21 -3.82123 -2.52316 5.23662 1 O 6.95631 * O_36 -0.48150 3.70430 5.93373 1 O 7.01162 * O_49 5.73659 -0.74468 4.02627 1 O 7.04797 * O_45 2.43905 6.03772 2.73881 1 O 7.06428 * O_64 -1.60701 6.64485 -1.90377 2 H 7.09654 * H_24 -2.82123 -0.26288 6.51358 1 O 7.10318 * O_40 -1.70922 6.32260 2.79309 2 H 7.12026 * H_23 -5.83449 3.92041 -1.18674 1 O 7.12876 * O_60 -6.44182 -1.06181 2.90019 2 H 7.14392 * H_27 3.92596 -5.93733 0.78055 2 H 7.16061 * H_18 -5.40008 2.13679 4.20690 3 Al 7.17110 * Al_14 0.01988 4.68214 -5.43789 3 Al 7.17589 * Al_11 1.16002 -3.43998 6.20266 2 H 7.18694 * H_28 5.67110 -3.46497 2.79367 2 H 7.20916 * H_23 4.32317 -2.16404 -5.35503 2 H 7.21451 * H_19 -5.38302 4.46868 -1.86069 2 H 7.23935 * H_32 4.76820 -0.33245 5.47543 2 H 7.26819 * H_20 5.83911 3.84912 2.01760 3 Al 7.27885 * Al_7 -5.28387 -2.75708 4.21385 3 Al 7.29913 * Al_15 1.45156 -5.97227 3.94031 1 O 7.30076 * O_59 4.19203 4.80486 -3.56278 1 O 7.30433 * O_37 7.12331 -0.65082 1.51812 1 O 7.31230 * O_50 0.24227 -7.28624 0.62433 2 H 7.31696 * H_26 -0.45487 -6.08327 -4.05400 1 O 7.32448 * O_49 -6.14084 -1.21468 3.85470 1 O 7.35147 * O_57 7.35369 0.00000 -0.07251 3 Al 7.35405 * Al_10 -7.35369 0.00000 0.07251 3 Al 7.35405 * Al_10 3.63870 6.22147 1.48670 3 Al 7.35915 * Al_2 0.91187 -1.06181 -7.23312 2 H 7.36729 * H_27 4.21867 -4.98271 -3.48970 1 O 7.40288 * O_37 0.04651 -5.10543 -5.36480 3 Al 7.40599 * Al_11 5.50848 3.81400 -3.16422 3 Al 7.40961 * Al_5 -3.71499 6.22147 1.55920 3 Al 7.41208 * Al_2 1.42493 3.81530 -6.19358 1 O 7.41265 * O_59 2.27895 6.66098 -2.53817 1 O 7.48362 * O_61 1.13338 6.34759 -3.93123 2 H 7.55189 * H_28 1.83740 7.27024 -0.95010 3 Al 7.55877 * Al_13 5.28215 -5.35316 -0.84279 2 H 7.56754 * H_21 -7.13806 2.50133 0.62376 2 H 7.58931 * H_26 6.00700 4.49764 -1.53684 1 O 7.65994 * O_46 -1.40260 -0.87342 7.48820 3 Al 7.66833 * Al_8 -6.92714 -3.34779 -0.32209 1 O 7.70043 * O_54 3.60220 1.25398 6.69805 3 Al 7.70793 * Al_1 -2.25738 7.01429 2.27335 1 O 7.71130 * O_42 -5.35638 -5.31889 -1.78760 2 H 7.75738 * H_32 -5.40187 4.47006 3.39482 2 H 7.79015 * H_31 -7.58407 -0.65082 1.66313 1 O 7.79151 * O_50 -3.75149 1.25398 6.77056 3 Al 7.84134 * Al_1 3.17149 7.19941 0.17101 1 O 7.86887 * O_33 2.15115 -7.53433 -0.77441 3 Al 7.87358 * Al_16 4.53246 -0.26288 6.44108 1 O 7.88034 * O_40 -1.70200 -1.06116 -7.66534 3 Al 7.92340 * Al_6 0.89954 6.18382 -4.89369 1 O 7.93706 * O_56 -2.11736 7.23502 -2.49092 1 O 7.93936 * O_44 7.56932 2.50133 0.47874 2 H 7.98627 * H_26 * END