* FEFF8 input file generated 2025-06-06 15:53:43
*   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 
*  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   <- absorber
*  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 
*

*  <central> <edge> edge energy = <eedge> 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_15
   0.39587  -0.99277  -1.32946  1   O   1.70580  * O_64
  -1.14365  -0.84667   1.09886  1   O   1.79785  * O_56
   1.46264   0.23393   1.02276  1   O   1.80002  * O_36
  -0.85697   1.54240  -0.35916  1   O   1.80067  * O_57
  -0.90981  -0.68290   2.06131  2   H   2.35438  * H_28
   2.25334   0.59305   0.56444  2   H   2.39747  * H_19
  -1.15795   1.69527  -1.31366  2   H   2.43731  * H_27
  -0.09136  -2.56043  -0.74595  2   H   2.66844  * H_31
   1.59552  -0.80902  -2.58157  3   Al  3.14081  * Al_2
  -2.02331  -2.34835   0.55466  3   Al  3.14900  * Al_11
   1.73586  -0.59496   2.65497  3   Al  3.22739  * Al_3
  -2.14434   2.37332   0.67993  3   Al  3.27003  * Al_9
  -0.61826  -3.21519  -0.20103  1   O   3.28026  * O_59
   0.23576  -0.36951   3.45437  1   O   3.48207  * O_61
   3.05313  -0.01620  -1.86742  1   O   3.57898  * O_42
  -2.12616   1.90355   2.30296  1   O   3.66710  * O_52
  -3.15834  -2.04494  -0.70608  1   O   3.82824  * O_48
   2.69838   2.42463   1.33408  2   H   3.86521  * H_20
   3.60128  -0.70788  -1.34768  2   H   3.90980  * H_23
   2.14885  -2.22563   2.42976  1   O   3.93379  * O_37
  -3.75241  -0.70788  -1.27517  2   H   4.02588  * H_23
  -2.30020   2.10626  -2.55072  1   O   4.02908  * O_50
   1.12831   0.16892  -3.89726  1   O   4.06082  * O_33
   1.70726   1.85856  -3.26375  2   H   4.12565  * H_17
   3.66676   2.01241  -0.11507  1   O   4.18428  * O_45
   2.46264   2.49420   2.29973  1   O   4.19219  * O_40
  -3.68693   2.01241  -0.04257  1   O   4.20060  * O_45
   2.18315   2.48849  -2.65435  1   O   4.24315  * O_38
   3.58187   1.69593  -1.81838  3   Al  4.36033  * Al_6
  -1.66247   4.12274   0.50751  1   O   4.47419  * O_53
  -3.77182   1.69593  -1.74588  3   Al  4.48898  * Al_6
   2.38231  -2.38523  -2.99402  1   O   4.50876  * O_39
   0.26820   4.26393  -1.62901  1   O   4.57238  * O_62
  -2.52469  -3.32619   1.86547  1   O   4.57357  * O_49
  -4.30056  -0.01620  -1.79491  1   O   4.66013  * O_42
   3.19314   0.20454   3.42912  1   O   4.69008  * O_44
   4.19535  -2.04494  -0.77859  1   O   4.73170  * O_48
  -0.07251  -2.56181   4.05935  2   H   4.80067  * H_32
   1.15928   4.59052   1.02140  1   O   4.84356  * O_34
  -1.64327  -0.59071  -4.53594  1   O   4.86046  * O_54
  -0.08957  -4.89370   0.06612  3   Al  4.89496  * Al_14
  -0.11621   4.89387  -0.00696  3   Al  4.89526  * Al_14
  -0.45061   4.31081  -2.29893  2   H   4.90624  * H_29
   1.85614  -3.18025  -3.36079  2   H   4.98540  * H_18
   1.53238   4.01106   2.55671  3   Al  4.99736  * Al_1
  -0.20579   0.23975  -5.01837  3   Al  5.02830  * Al_13
  -2.24244  -3.24413  -3.14155  1   O   5.04205  * O_51
  -0.20579   0.23975   5.04244  3   Al  5.05233  * Al_13
  -0.31842   2.59063   4.35951  2   H   5.08115  * H_30
  -3.55776  -3.18137  -1.97815  3   Al  5.16642  * Al_7
  -5.10035   0.59305   0.63694  2   H   5.17406  * H_19
  -3.47242   1.88366   3.34685  3   Al  5.17758  * Al_8
   1.86497   4.26585  -2.52722  3   Al  5.29740  * Al_4
  -2.16817   4.76813   1.06931  2   H   5.34598  * H_25
   3.79593  -3.18137  -2.05066  3   Al  5.36054  * Al_7
  -2.06982   2.75708  -4.14135  3   Al  5.38855  * Al_10
  -1.91667  -2.24881  -4.51462  3   Al  5.39561  * Al_12
   3.88127   1.88366   3.27435  3   Al  5.41606  * Al_8
  -0.69297   1.97523  -4.99705  1   O   5.41777  * O_58
  -4.65531   2.42463   1.40659  2   H   5.43408  * H_20
  -4.16055   0.20454   3.50163  1   O   5.44182  * O_44
   1.18591  -5.19705   1.09448  1   O   5.44184  * O_34
   0.28684   3.96840   3.73568  1   O   5.45763  * O_63
   3.70350  -0.38564   4.01627  2   H   5.47677  * H_24
  -0.69297   1.97523   5.06376  1   O   5.47936  * O_58
  -3.65019  -0.38564   4.08878  2   H   5.49461  * H_24
   3.46530  -3.21648   2.82833  3   Al  5.50940  * Al_5
  -2.14154  -5.01944   1.14239  2   H   5.57548  * H_25
  -0.52399  -3.11007   4.73330  1   O   5.68782  * O_60
   0.29483  -5.52365  -1.55593  1   O   5.74617  * O_62
   5.20935   2.37332   0.60742  3   Al  5.75665  * Al_9
  -1.64327  -0.59071   5.52487  1   O   5.79426  * O_54
  -3.88839  -3.21648   2.90083  3   Al  5.82067  * Al_5
   5.33038  -2.34835   0.48215  3   Al  5.84467  * Al_11
  -1.63584  -5.66484   0.58060  1   O   5.92481  * O_53
  -0.42397  -5.47676  -2.22585  2   H   5.92698  * H_29
   3.19625  -4.74998  -1.69719  1   O   5.97150  * O_43
  -4.89105   2.49420   2.37224  1   O   5.98088  * O_40
   5.22753   1.90355   2.23045  1   O   5.99379  * O_52
  -5.89105   0.23393   1.09527  1   O   5.99657  * O_36
  -1.82755  -4.52916  -3.51702  2   H   6.01853  * H_26
   5.05349   2.10626  -2.62323  1   O   6.07087  * O_50
  -1.31953   4.40641  -3.97323  1   O   6.07817  * O_55
   4.82900  -3.32619   1.79296  1   O   6.13168  * O_49
  -5.20484  -2.22563   2.50227  1   O   6.18912  * O_37
  -0.52399  -3.11007  -5.32751  1   O   6.19108  * O_60
   1.43241  -4.62004  -3.86462  1   O   6.19127  * O_35
  -3.38988  -2.53285   4.52821  1   O   6.19768  * O_46
   3.16961   5.03759  -1.77027  1   O   6.20947  * O_43
  -4.97138  -2.38523  -2.92152  1   O   6.24013  * O_39
   1.12831   0.16892   6.16355  1   O   6.26825  * O_33
  -0.31842   2.59063  -5.70130  2   H   6.27037  * H_30
  -5.61783  -0.59496   2.72748  3   Al  6.27321  * Al_3
  -1.91667  -2.24881   5.54619  3   Al  6.28418  * Al_12
  -5.17054   2.48849  -2.58184  1   O   6.29229  * O_38
   1.89160  -5.52172  -2.45414  3   Al  6.33169  * Al_4
  -5.75817  -0.80902  -2.50906  3   Al  6.33297  * Al_2
   6.21004  -0.84667   1.02635  1   O   6.35097  * O_56
   3.21233  -2.59607  -4.98414  2   H   6.47304  * H_21
   3.96381  -2.53285   4.45571  1   O   6.47923  * O_46
  -3.38924   2.80496   4.79894  1   O   6.51035  * O_47
  -4.15744  -4.74998  -1.62468  1   O   6.51815  * O_43
  -0.07251  -2.56181  -6.00146  2   H   6.52577  * H_32
   1.55902  -5.77651   2.62979  3   Al  6.53562  * Al_1
   3.21233  -2.59607   5.07667  2   H   6.54456  * H_21
   2.91694  -4.82757   3.36344  1   O   6.56710  * O_41
   6.19574   1.69527  -1.38616  2   H   6.57134  * H_27
  -0.64489   6.57238  -0.27411  1   O   6.60963  * O_59
   2.89031   4.96000   3.29036  1   O   6.61679  * O_41
   0.23576  -0.36951  -6.60644  1   O   6.62096  * O_61
  -1.85419   5.25841  -3.59010  2   H   6.63157  * H_26
   1.40577   5.16753  -3.93771  1   O   6.64719  * O_35
   6.49672   1.54240  -0.43166  1   O   6.69124  * O_57
  -5.64643   1.85856  -3.19124  2   H   6.74688  * H_17
  -4.18408   5.03759  -1.69776  1   O   6.76507  * O_43
  -1.29289  -5.38116  -3.90015  1   O   6.77050  * O_55
   3.96445   2.80496   4.72644  1   O   6.77671  * O_47
   6.44388  -0.68290   1.98880  2   H   6.77830  * H_28
   3.37541   4.41279   3.96222  2   H   6.82388  * H_22
  -2.06982   2.75708   5.91946  3   Al  6.85023  * Al_10
   5.11125  -3.24413  -3.21406  1   O   6.85416  * O_51
   0.08132  -4.77724  -4.91576  3   Al  6.85517  * Al_16
  -3.38924   2.80496  -5.26187  1   O   6.85872  * O_47
  -4.14136  -2.59607  -4.91163  2   H   6.92926  * H_21
   0.31348  -5.81918   3.80876  1   O   6.96188  * O_63
  -3.38988  -2.53285  -5.53260  1   O   6.96536  * O_46
  -3.65019  -0.38564  -5.97203  2   H   7.00983  * H_24
   0.08132  -4.77724   5.14505  3   Al  7.02141  * Al_16
   5.69122   4.12274   0.43501  1   O   7.04103  * O_53
   0.05469   5.01033  -4.98884  3   Al  7.07071  * Al_16
   3.70350  -0.38564  -6.04454  2   H   7.09937  * H_24
  -4.14136  -2.59607   5.14918  2   H   7.09961  * H_21
   5.18552   4.76813   0.99680  2   H   7.11465  * H_25
   0.05469   5.01033   5.07197  3   Al  7.12960  * Al_16
  -6.95782  -0.99277  -1.25695  1   O   7.13980  * O_64
  -5.49755  -3.18025  -3.28829  2   H   7.15191  * H_18
  -2.55133   6.46138   1.79239  1   O   7.17436  * O_49
  -3.97828   4.41279   4.03472  2   H   7.18181  * H_22
   3.96445   2.80496  -5.33437  1   O   7.21389  * O_47
   1.70726   1.85856   6.79706  2   H   7.25045  * H_17
  -0.11800   7.22714  -0.81903  2   H   7.27436  * H_31
   5.28387   2.75708  -4.21385  3   Al  7.29913  * Al_10
  -6.22538   0.16892  -3.82475  1   O   7.30840  * O_33
   5.21215  -5.01944   1.06988  2   H   7.31478  * H_25
   3.96381  -2.53285  -5.60510  1   O   7.31740  * O_46
  -7.35369   0.00000   0.07251  3   Al  7.35405  * Al_15
   7.35369   0.00000  -0.07251  3   Al  7.35405  * Al_15
   5.71042  -0.59071  -4.60845  1   O   7.36177  * O_54
   3.19314   0.20454  -6.63169  1   O   7.36324  * O_44
  -5.48872   4.26585  -2.45472  3   Al  7.37219  * Al_4
  -4.43675  -4.82757   3.43595  1   O   7.40243  * O_41
   5.43702  -2.24881  -4.58713  3   Al  7.46057  * Al_12
   6.73543  -3.21519  -0.27354  1   O   7.46849  * O_59
  -4.46338   4.96000   3.36287  1   O   7.47210  * O_41
   0.28684   3.96840  -6.32513  1   O   7.47246  * O_63
   3.40205  -5.37478   4.03530  2   H   7.53299  * H_22
  -5.82131   4.01106   2.62921  3   Al  7.54248  * Al_1
   1.73586  -0.59496  -7.40584  3   Al  7.62979  * Al_3
  -1.31953   4.40641   6.08758  1   O   7.62996  * O_55
  -2.26907   6.54344  -3.21463  1   O   7.63539  * O_51
   1.85614  -3.18025   6.70002  2   H   7.64523  * H_18
   1.82950   6.60732  -3.43387  2   H   7.66781  * H_18
   1.59552  -0.80902   7.47924  3   Al  7.69020  * Al_2
  -2.04995   7.43922   0.48158  3   Al  7.73151  * Al_11
   7.26233  -2.56043  -0.81846  2   H   7.74384  * H_31
  -2.11770  -7.41425   0.75301  3   Al  7.74744  * Al_9
  -4.16055   0.20454  -6.55918  1   O   7.77013  * O_44
  -6.19441   4.59052   1.09390  1   O   7.78719  * O_34
  -3.47242   1.88366  -6.71396  3   Al  7.78994  * Al_8
  -3.58440   6.60620  -2.05124  3   Al  7.79085  * Al_7
   2.38231  -2.38523   7.06678  1   O   7.82970  * O_39
  -3.95164  -5.37478   4.10780  2   H   7.83440  * H_22
   1.43241  -4.62004   6.19619  1   O   7.86061  * O_35
   3.76929   6.60620  -2.12374  3   Al  7.89682  * Al_7
  -7.44505  -2.56043  -0.67345  2   H   7.90178  * H_31
   3.43866   6.57109   2.75524  3   Al  7.91170  * Al_5
   5.71042  -0.59071   5.45236  1   O   7.91745  * O_54
   7.74956  -0.99277  -1.40197  1   O   7.93768  * O_64
  -7.11793  -0.36951   3.52688  1   O   7.95238  * O_61
  -2.24244  -3.24413   6.91926  1   O   7.96423  * O_51
   2.72501  -7.36294   1.40716  2   H   7.97613  * H_20
   5.52614  -4.52916  -3.58952  2   H   7.99601  * H_26

* END