* FEFF8 input file generated 2025-06-06 15:54:28 * 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 <- absorber * 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 * 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_6 1.47162 0.41033 -0.80485 1 O 1.72679 * O_50 0.08490 0.31648 1.70331 1 O 1.73454 * O_45 -0.52874 -1.71213 -0.04904 1 O 1.79259 * O_42 -1.39872 0.79256 -0.83597 1 O 1.81202 * O_38 -1.87461 0.16263 -1.44536 2 H 2.37270 * H_17 0.01941 -2.40381 0.47070 2 H 2.44954 * H_23 2.61387 -0.00066 0.43222 2 H 2.64936 * H_27 -1.32852 -1.10288 2.38282 2 H 2.94264 * H_19 1.62749 0.67739 2.42580 3 Al 2.99868 * Al_9 1.70200 1.06116 -2.39547 3 Al 3.12428 * Al_10 -1.71690 2.56992 -0.70884 3 Al 3.17092 * Al_4 2.91485 -0.15353 1.38672 1 O 3.23155 * O_57 -1.98635 -2.50495 -0.76319 3 Al 3.28676 * Al_2 -0.88349 0.72870 3.15246 2 H 3.35404 * H_20 -0.41225 3.34166 0.04811 1 O 3.36734 * O_43 -2.45356 -1.52701 -2.07888 1 O 3.55998 * O_33 0.38258 1.10903 -3.51599 1 O 3.70655 * O_47 -2.11923 -1.46200 2.84114 1 O 3.83415 * O_36 2.10935 2.42681 2.25339 1 O 3.92639 * O_53 0.61348 -3.74087 1.03979 1 O 3.93086 * O_48 2.12856 -2.28664 -2.79007 1 O 4.18855 * O_54 -3.31367 2.56800 0.18937 1 O 4.19653 * O_62 -3.18600 -2.68870 0.48892 1 O 4.19747 * O_64 3.32122 2.61488 -0.55306 2 H 4.26309 * H_29 2.45229 2.71048 -2.22735 1 O 4.28037 * O_55 -1.11922 0.79828 4.11811 1 O 4.34152 * O_40 -3.58187 -1.69593 1.81838 3 Al 4.36033 * Al_15 1.64567 0.20762 4.04883 1 O 4.37543 * O_52 -1.19956 -4.08115 -1.17564 1 O 4.41326 * O_39 1.91763 3.56248 -1.84422 2 H 4.44632 * H_26 1.60365 3.07220 2.81518 2 H 4.46491 * H_25 3.07885 0.27930 -3.25117 1 O 4.48636 * O_58 3.77182 -1.69593 1.74588 3 Al 4.48898 * Al_15 -2.17609 3.47161 -2.11932 1 O 4.61291 * O_35 2.62817 -2.54260 2.84473 1 O 4.63299 * O_56 -4.43884 -0.15353 1.45923 1 O 4.67506 * O_57 0.12163 -2.08157 -4.22615 2 H 4.71255 * H_24 -2.42259 2.89459 2.83978 1 O 4.72356 * O_34 -4.73982 -0.00066 0.50472 2 H 4.76662 * H_27 4.04002 2.56800 0.11687 1 O 4.78853 * O_62 -4.03247 2.61488 -0.48055 2 H 4.83005 * H_29 0.21406 -4.87730 -0.23228 3 Al 4.88752 * Al_7 0.18742 4.91027 -0.30536 3 Al 4.92333 * Al_7 1.74851 -4.04428 2.30054 3 Al 4.97051 * Al_11 4.16769 -2.68870 0.41642 1 O 4.97716 * O_64 0.29940 0.18773 -4.96808 3 Al 4.98064 * Al_8 -0.38873 -1.49139 -4.81331 1 O 5.05404 * O_44 3.56603 -1.45618 -3.27249 3 Al 5.05433 * Al_13 -0.20645 2.71686 -4.28021 2 H 5.07387 * H_22 0.29940 0.18773 5.09273 3 Al 5.10497 * Al_8 3.65561 3.19795 1.73892 3 Al 5.15890 * Al_14 1.85515 -3.94473 -2.76875 3 Al 5.16415 * Al_12 -3.78766 -1.45618 -3.19998 3 Al 5.16785 * Al_13 -3.69808 3.19795 1.81143 3 Al 5.21382 * Al_14 1.50275 4.84752 -1.46876 1 O 5.28336 * O_51 2.86202 -2.37883 3.80719 2 H 5.32397 * H_28 3.45340 0.89470 -3.95543 2 H 5.32652 * H_30 -4.27484 0.27930 -3.17867 1 O 5.33444 * O_58 -0.36954 -4.29200 -3.16576 2 H 5.34601 * H_21 -1.84601 -2.29089 4.47335 3 Al 5.35414 * Al_3 1.52939 -4.94005 -1.39568 1 O 5.35641 * O_51 -2.04948 2.31513 4.37509 3 Al 5.35739 * Al_1 -1.72573 -4.87618 -1.54241 2 H 5.39762 * H_18 -1.75236 4.91139 -1.61549 2 H 5.45915 * H_18 -0.38873 -1.49139 5.24750 1 O 5.46915 * O_44 4.90013 -1.52701 -2.15138 1 O 5.56520 * O_33 -3.90029 0.89470 -3.88292 2 H 5.57583 * H_30 5.47908 0.16263 -1.51787 2 H 5.68777 * H_17 0.38195 -4.22877 -3.78672 1 O 5.68926 * O_46 3.68046 -4.25636 0.99992 2 H 5.71509 * H_31 -3.67323 -4.25636 1.07243 2 H 5.72358 * H_31 -3.52718 3.31440 -3.17046 3 Al 5.78602 * Al_16 -5.88207 0.41033 -0.73234 1 O 5.94167 * O_50 -1.43302 -3.92156 4.24814 1 O 5.95642 * O_37 -1.22619 5.70642 -1.24872 1 O 5.96876 * O_39 -0.69156 3.26407 -4.95207 1 O 5.97121 * O_41 3.12693 4.87646 1.47176 1 O 5.97692 * O_59 5.36734 -2.50495 -0.83569 3 Al 5.98176 * Al_2 -4.90140 2.71048 -2.15485 1 O 6.00115 * O_55 3.82651 3.31440 -3.24297 3 Al 6.01201 * Al_16 -3.29503 2.27247 -4.50675 1 O 6.02761 * O_63 3.15356 -4.91111 1.54484 1 O 6.03743 * O_59 1.22050 4.76546 3.53826 1 O 6.05958 * O_49 5.95497 0.79256 -0.90847 1 O 6.07579 * O_38 5.23446 -1.46200 2.76864 1 O 6.09937 * O_36 -1.11922 0.79828 -5.94270 1 O 6.09964 * O_40 -0.69156 3.26407 5.10874 1 O 6.10177 * O_41 -4.72552 -2.54260 2.91724 1 O 6.10783 * O_56 0.58685 6.04670 0.96671 1 O 6.15155 * O_48 -3.34611 -2.06544 -4.78806 1 O 6.19580 * O_61 0.12163 -2.08157 5.83466 2 H 6.19604 * H_24 -5.65169 1.06116 -2.32296 3 Al 6.20192 * Al_10 -5.24434 2.42681 2.32590 1 O 6.22915 * O_53 1.64567 0.20762 -6.01198 1 O 6.23660 * O_52 5.63679 2.56992 -0.78135 3 Al 6.24407 * Al_4 -5.72620 0.67739 2.49831 3 Al 6.28409 * Al_9 1.24713 -5.02212 3.61134 1 O 6.31021 * O_49 -1.84601 -2.29089 -5.58746 3 Al 6.31471 * Al_3 -5.22514 -2.28664 -2.71756 1 O 6.31790 * O_54 4.93110 2.89459 2.76727 1 O 6.35234 * O_34 -0.20645 2.71686 5.78060 2 H 6.39056 * H_22 -0.39617 5.49557 -3.23884 2 H 6.39127 * H_21 -4.49167 -2.37883 3.87969 2 H 6.39421 * H_28 1.72188 5.74329 2.22745 3 Al 6.39624 * Al_11 -0.38562 -6.44591 0.12120 1 O 6.45857 * O_43 -2.04948 2.31513 -5.68572 3 Al 6.47207 * Al_1 4.05866 2.27247 -4.57925 1 O 6.52736 * O_63 6.02517 -1.10288 2.31031 2 H 6.54649 * H_19 -3.34611 -2.06544 5.27275 1 O 6.57757 * O_61 5.17760 3.47161 -2.19183 1 O 6.60785 * O_35 4.00758 -2.06544 -4.86056 1 O 6.62962 * O_61 -4.22676 4.87646 1.54427 1 O 6.63552 * O_59 0.38258 1.10903 6.54482 1 O 6.64913 * O_47 -4.20013 -4.91111 1.61735 1 O 6.66153 * O_59 -0.14321 4.87516 4.57363 3 Al 6.68624 * Al_5 3.65382 5.53121 0.92684 2 H 6.69356 * H_31 -3.69987 5.53121 0.99935 2 H 6.72919 * H_31 -5.43606 3.56248 -1.77172 2 H 6.73654 * H_26 1.82852 5.84284 -2.84183 3 Al 6.74968 * Al_12 1.94427 -6.22509 -1.77114 2 H 6.75787 * H_26 -0.11657 -4.91241 4.64671 3 Al 6.76293 * Al_5 0.35531 5.55880 -3.85980 1 O 6.77677 * O_46 3.24783 -4.80600 -3.58163 1 O 6.81720 * O_60 -3.29503 2.27247 5.55406 1 O 6.84609 * O_63 4.00758 -2.06544 5.20025 1 O 6.88254 * O_61 3.22120 4.98157 -3.65471 1 O 6.96772 * O_60 -2.14946 -6.31596 -2.04624 1 O 6.97844 * O_35 -3.65438 -4.25774 -4.18308 2 H 6.99864 * H_32 -0.88349 0.72870 -6.90835 2 H 7.00263 * H_20 6.82495 -1.71213 -0.12154 1 O 7.03748 * O_42 -5.70802 0.20762 4.12134 1 O 7.04344 * O_52 3.69931 -4.25774 -4.25558 2 H 7.06563 * H_32 3.45340 0.89470 6.10538 2 H 7.07122 * H_30 -5.75004 3.07220 2.88769 2 H 7.13023 * H_25 -1.43302 -3.92156 -5.81267 1 O 7.15676 * O_37 4.05866 2.27247 5.48156 1 O 7.18918 * O_63 6.47020 0.72870 3.07996 2 H 7.20282 * H_20 5.30421 2.31513 4.30258 3 Al 7.21156 * Al_1 -4.10586 -4.80600 -3.50913 1 O 7.22978 * O_60 2.86202 -2.37883 -6.25362 2 H 7.27721 * H_28 -5.49854 -3.94473 -2.69624 3 Al 7.28454 * Al_12 -5.60518 -4.04428 2.37304 3 Al 7.30791 * Al_11 -0.11657 -4.91241 -5.41410 3 Al 7.31149 * Al_5 -0.14321 4.87516 -5.48718 3 Al 7.34145 * Al_5 -1.45966 5.86601 4.17506 1 O 7.34655 * O_37 -7.35369 0.00000 0.07251 3 Al 7.35405 * Al_6 7.35369 0.00000 -0.07251 3 Al 7.35405 * Al_6 -3.90029 0.89470 6.17789 2 H 7.36064 * H_30 -0.00722 7.38376 0.39762 2 H 7.39446 * H_23 -4.13249 4.98157 -3.58221 1 O 7.39768 * O_60 5.50768 -2.29089 4.40085 3 Al 7.41284 * Al_3 -1.69026 -7.21765 -0.63576 3 Al 7.44013 * Al_4 6.23447 0.79828 4.04561 1 O 7.47481 * O_40 3.07885 0.27930 6.80964 1 O 7.47853 * O_58 6.15413 -4.08115 -1.24815 1 O 7.48913 * O_39 -7.26879 0.31648 1.77582 1 O 7.48926 * O_45 1.63028 -6.71537 2.88827 2 H 7.48973 * H_25 0.38195 -4.22877 6.27409 1 O 7.57579 * O_46 -2.01299 7.28262 -0.83627 3 Al 7.60184 * Al_2 5.62796 -4.87618 -1.61492 2 H 7.61965 * H_18 7.43859 0.31648 1.63080 1 O 7.62183 * O_45 5.60133 4.91139 -1.68800 2 H 7.63845 * H_18 -2.11923 -1.46200 -7.21967 1 O 7.66500 * O_36 6.94144 3.34166 -0.02439 1 O 7.70395 * O_43 -5.85094 4.84752 -1.39625 1 O 7.72538 * O_51 -7.33428 -2.40381 0.54321 2 H 7.73725 * H_23 -5.82430 -4.94005 -1.32317 1 O 7.75096 * O_51 3.68225 -6.58962 1.81200 3 Al 7.76308 * Al_14 7.37310 -2.40381 0.39820 2 H 7.76528 * H_23 -3.67144 -6.58962 1.88451 3 Al 7.77522 * Al_14 -6.74021 -3.74087 1.11230 1 O 7.78856 * O_48 2.47893 -7.07709 -2.15427 1 O 7.80200 * O_55 -3.21263 7.09887 0.41584 1 O 7.80307 * O_64 3.56603 -1.45618 6.78832 3 Al 7.80502 * Al_13 1.62749 0.67739 -7.63501 3 Al 7.83587 * Al_9 -6.97111 1.10903 -3.44348 1 O 7.85391 * O_47 -2.39595 -6.89298 2.91286 1 O 7.85738 * O_34 -1.32852 -1.10288 -7.67799 2 H 7.86974 * H_19 -3.68102 5.52983 -4.25616 2 H 7.88948 * H_32 2.12856 -2.28664 7.27074 1 O 7.91348 * O_54 1.70200 1.06116 7.66534 3 Al 7.92340 * Al_10 3.67267 5.52983 -4.32866 2 H 7.92496 * H_32 3.34785 -7.17269 -0.47997 2 H 7.93007 * H_29 -3.28703 -7.21957 0.26245 1 O 7.93698 * O_62 -3.78766 -1.45618 6.86083 3 Al 7.97106 * Al_13 -3.50054 -6.47317 -3.09738 3 Al 7.98433 * Al_16 * END