* FEFF8 input file generated 2025-06-06 13:49:48
*   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   <- absorber
*  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 
*

*  <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_13
  -1.43748  -0.83046   0.48242  1   O   1.72879  * O_54
   1.33410  -0.07083   1.12111  1   O   1.74405  * O_33
   0.44155  -0.60926  -1.58807  1   O   1.75731  * O_61
  -0.48719   1.73548   0.02132  1   O   1.80269  * O_58
  -0.11263   2.35088  -0.68294  2   H   2.45066  * H_30
   0.13328  -2.80156  -0.98309  2   H   2.97203  * H_32
   1.91305   1.61881   1.75462  2   H   3.05924  * H_17
  -1.71088  -2.48855   0.50374  3   Al  3.06166  * Al_12
   1.94164  -0.83471  -2.38747  3   Al  3.18853  * Al_3
  -0.70402  -0.92265  -2.98113  2   H   3.19907  * H_28
   1.80131  -1.04877   2.43680  3   Al  3.20665  * Al_2
  -1.86403   2.51734   0.87702  3   Al  3.25281  * Al_10
  -0.31820  -3.34982  -0.30914  1   O   3.37907  * O_60
  -3.44440  -0.62539  -0.95366  2   H   3.62829  * H_24
  -2.09441   1.86651   2.46764  1   O   3.73627  * O_50
  -1.92037   1.66380  -2.73949  1   O   3.73642  * O_52
   3.39893  -0.03521  -1.61332  1   O   3.76255  * O_44
   0.60166  -1.23252   3.68891  1   O   3.93562  * O_64
   0.49263   3.72865  -1.30676  1   O   3.98160  * O_63
  -3.26664   1.64391  -1.69559  3   Al  4.03093  * Al_8
   2.38894   2.24874   2.36402  1   O   4.04382  * O_38
   3.90929  -0.62539  -1.02617  2   H   4.08982  * H_24
  -0.95216   1.45552   3.70471  2   H   4.09268  * H_27
  -3.18345   2.56521  -0.24350  1   O   4.09560  * O_47
  -0.93786  -1.08642  -3.94359  1   O   4.19664  * O_56
   2.58810  -2.62497   2.02434  1   O   4.20556  * O_39
  -3.95476  -0.03521  -1.54082  1   O   4.24446  * O_44
  -3.18409  -2.77259  -0.51423  1   O   4.25325  * O_46
   2.35464  -2.46538  -2.61268  1   O   4.29517  * O_37
   2.06193  -3.42000   1.65757  2   H   4.32383  * H_18
   1.66843  -0.00582  -4.01968  1   O   4.35218  * O_36
  -1.11374   4.16666   1.04514  1   O   4.43777  * O_55
   2.66843   2.25446  -2.74271  1   O   4.44135  * O_40
   3.41812  -2.83582   0.03423  2   H   4.44146  * H_21
  -2.03665  -3.48387   1.87681  1   O   4.45059  * O_51
   3.25892  -0.25595   3.15095  1   O   4.54032  * O_42
   4.08706   1.64391  -1.76810  3   Al  4.74686  * Al_8
   0.26048   4.77058   0.02952  3   Al  4.77778  * Al_16
   1.73817   3.77131  -2.48574  3   Al  4.83973  * Al_1
  -3.93557  -2.83582   0.10673  2   H   4.85201  * H_21
  -0.65118   1.30265   4.65921  1   O   4.88151  * O_57
  -0.24482   4.07106   2.71943  2   H   4.90192  * H_29
   4.17024   2.56521  -0.31601  1   O   4.90622  * O_47
   0.28711  -5.01699   0.10261  3   Al  5.02625  * Al_16
   0.20579  -0.23975   5.01837  3   Al  5.02830  * Al_15
   4.16960  -2.77259  -0.58674  1   O   5.04154  * O_46
   0.20579  -0.23975  -5.04244  3   Al  5.05233  * Al_15
  -3.56603   1.45618   3.27249  3   Al  5.05433  * Al_6
   0.11443  -2.80018   4.27242  2   H   5.10956  * H_31
   2.45913   0.35330  -4.47801  2   H   5.12100  * H_19
   2.07076   4.02610   2.49114  3   Al  5.16753  * Al_4
   3.78766   1.45618   3.19998  3   Al  5.16785  * Al_6
   2.90417   2.18488  -3.70836  2   H   5.19229  * H_20
  -4.09478  -0.25595   3.22345  1   O   5.21760  * O_42
  -1.93855   2.13357  -4.36252  3   Al  5.22892  * Al_9
  -3.54662  -0.94763   3.74320  2   H   5.24290  * H_23
  -1.62176  -4.76891   1.50135  2   H   5.25611  * H_26
   1.63820  -4.85978   1.15374  1   O   5.25665  * O_35
   0.47399   4.02418   3.38936  1   O   5.28265  * O_62
   1.61156   4.92779   1.08066  1   O   5.29604  * O_35
  -2.31890  -3.56594  -3.17698  1   O   5.30908  * O_49
   3.80707  -0.94763   3.67069  2   H   5.37268  * H_23
  -1.64840   5.01866   1.42827  2   H   5.47212  * H_26
  -3.68261  -3.45623  -2.14161  3   Al  5.48577  * Al_5
  -1.81752  -2.58810  -4.48778  3   Al  5.49016  * Al_11
   3.67108  -3.45623  -2.21412  3   Al  5.50679  * Al_5
  -0.65118   1.30265  -5.40160  1   O   5.59448  * O_57
   3.58120   4.17304  -1.08023  2   H   5.60412  * H_22
  -3.35198  -3.42112   3.04021  3   Al  5.67298  * Al_7
  -2.95255  -2.28469   4.31229  1   O   5.70378  * O_48
  -3.77249   4.17304  -1.00772  2   H   5.71502  * H_22
  -4.76559  -2.62497   2.09685  1   O   5.83079  * O_39
  -1.08710  -5.62091   1.11822  1   O   5.83325  * O_55
  -4.68526   2.25446  -2.67021  1   O   5.84502  * O_40
   3.09609   4.72025  -1.75208  1   O   5.91070  * O_41
  -0.41247  -3.45493   4.81733  1   O   5.94251  * O_59
  -5.41205  -0.83471  -2.31497  3   Al  5.94525  * Al_3
  -5.44064   1.61881   1.82713  2   H   5.96318  * H_17
  -4.96475   2.24874   2.43652  1   O   5.97011  * O_38
   5.91621  -0.83046   0.40992  1   O   5.98826  * O_54
   4.00171  -3.42112   2.96771  3   Al  6.04360  * Al_7
   5.25928   1.86651   2.39514  1   O   6.07294  * O_50
   1.36507   4.35078  -4.02105  1   O   6.07959  * O_34
   5.48966   2.51734   0.80451  3   Al  6.09266  * Al_10
   2.45913   0.35330   5.58280  2   H   6.11063  * H_19
  -4.99905  -2.46538  -2.54018  1   O   6.12545  * O_37
  -6.01959  -0.07083   1.19361  1   O   6.13720  * O_33
  -1.45669   3.88299  -4.53493  1   O   6.14533  * O_53
  -4.44952   2.18488  -3.63586  2   H   6.14747  * H_20
   5.64281  -2.48855   0.43124  3   Al  6.18225  * Al_12
  -5.55238  -1.04877   2.50930  3   Al  6.18268  * Al_2
   3.12273  -5.06732  -1.67900  1   O   6.18452  * O_41
   0.51927  -6.05892  -1.23368  1   O   6.20501  * O_63
   1.66843  -0.00582   6.04113  1   O   6.26729  * O_36
  -0.93786  -1.08642   6.11722  1   O   6.28333  * O_56
  -0.41247  -3.45493  -5.24348  1   O   6.29291  * O_59
  -3.48114   1.77266   4.97580  1   O   6.32607  * O_45
  -1.96238   4.52838  -3.97313  2   H   6.33585  * H_25
   5.43332   1.66380  -2.81199  1   O   6.34007  * O_52
  -0.21818  -5.71651   2.79252  2   H   6.36586  * H_29
  -1.93855   2.13357   5.69829  3   Al  6.38597  * Al_9
  -1.81752  -2.58810   5.57303  3   Al  6.40783  * Al_11
  -3.48114   1.77266  -5.08501  1   O   6.41233  * O_45
   0.11443  -2.80018  -5.78839  2   H   6.43114  * H_31
  -0.34483   6.43775  -0.38222  1   O   6.45830  * O_60
   3.87255   1.77266   4.90329  1   O   6.49471  * O_45
   0.60166  -1.23252  -6.37190  1   O   6.51784  * O_64
   4.40114  -2.28469   4.23978  1   O   6.52423  * O_48
  -5.29176  -3.42000   1.73008  2   H   6.53393  * H_18
  -4.25760   4.72025  -1.67958  1   O   6.57487  * O_41
  -0.95216   1.45552  -6.35610  2   H   6.58978  * H_27
  -4.89456   0.35330  -4.40550  2   H   6.59469  * H_19
   5.31704  -3.48387   1.80431  1   O   6.60786  * O_51
   2.09739  -5.76147   2.56423  3   Al  6.64596  * Al_4
   3.87255   1.77266  -5.15752  1   O   6.68872  * O_45
   3.37540   4.79784   3.24810  1   O   6.70543  * O_43
   1.76481  -6.01626  -2.41266  3   Al  6.71795  * Al_1
   0.50062  -5.76339   3.46244  1   O   6.74209  * O_62
   3.60784  -5.61453  -1.00714  2   H   6.74936  * H_22
  -4.23096  -5.06732  -1.60650  1   O   6.79409  * O_41
  -3.74585  -5.61453  -0.93464  2   H   6.81380  * H_22
  -1.93575  -5.25919  -3.90005  2   H   6.82764  * H_25
   0.08958   4.65413   5.01141  3   Al  6.83982  * Al_14
  -2.95255  -2.28469  -5.74852  1   O   6.85441  * O_48
   1.39170  -5.43680  -3.94796  1   O   6.86163  * O_34
   0.08958   4.65413  -5.04940  3   Al  6.86770  * Al_14
   2.03529   6.36757   1.58449  2   H   6.87015  * H_18
  -2.06328   6.30370   1.80373  1   O   6.87366  * O_51
   3.40204  -4.98973   3.32118  1   O   6.89214  * O_43
  -1.45669   3.88299   5.52588  1   O   6.90904  * O_53
  -5.68527  -0.00582  -3.94718  1   O   6.92116  * O_36
   5.03479  -3.56594  -3.24948  1   O   6.97310  * O_49
  -3.97829   4.79784   3.32060  1   O   7.06204  * O_43
   0.10664   6.98601  -1.05617  2   H   7.06621  * H_32
   6.86650   1.73548  -0.05119  1   O   7.08261  * O_58
  -6.91214  -0.60926  -1.51556  1   O   7.10252  * O_61
  -5.28293   4.02610   2.56365  3   Al  7.11978  * Al_4
   0.11622  -5.13344  -4.97632  3   Al  7.15049  * Al_14
  -0.70402  -0.92265   7.07968  2   H   7.17417  * H_28
  -5.61552   3.77131  -2.41323  3   Al  7.18196  * Al_1
  -3.95165  -4.98973   3.39369  1   O   7.21319  * O_43
   0.11622  -5.13344   5.08449  3   Al  7.22619  * Al_14
  -3.54662  -0.94763  -6.31761  2   H   7.30676  * H_23
   5.41514   2.13357  -4.43502  3   Al  7.31747  * Al_9
   2.90417   2.18488   6.35245  2   H   7.31857  * H_20
   7.35369   0.00000  -0.07251  3   Al  7.35405  * Al_13
  -7.35369   0.00000   0.07251  3   Al  7.35405  * Al_13
   6.64967  -0.92265  -3.05364  2   H   7.37524  * H_28
  -2.34554   6.22164  -3.25006  1   O   7.40089  * O_49
  -0.08600  -7.43669  -0.60985  2   H   7.46215  * H_30
  -4.89456   0.35330   5.65531  2   H   7.48759  * H_19
   3.80707  -0.94763  -6.39012  2   H   7.49836  * H_23
   6.40153   1.45552   3.63220  2   H   7.50273  * H_27
  -1.73751   7.29902   0.43066  3   Al  7.51532  * Al_12
  -1.43005  -5.90458  -4.46185  1   O   7.53772  * O_53
  -1.83740  -7.27024   0.95010  3   Al  7.55877  * Al_10
   6.23995   4.16666   0.97263  1   O   7.56598  * O_55
   1.36507   4.35078   6.03976  1   O   7.56779  * O_34
   5.73193  -4.76891   1.42884  2   H   7.59204  * H_26
  -5.71549  -4.85978   1.22625  1   O   7.60184  * O_35
   5.53617  -2.58810  -4.56029  3   Al  7.62520  * Al_11
   3.25892  -0.25595  -6.90986  1   O   7.64410  * O_42
   6.41583  -1.08642  -4.01609  1   O   7.64671  * O_56
   4.40114  -2.28469  -5.82103  1   O   7.64684  * O_48
   7.24106   2.35088  -0.75544  2   H   7.65051  * H_30
  -5.74213   4.92779   1.15317  1   O   7.65408  * O_35
   3.64445   6.33134  -2.28720  3   Al  7.65501  * Al_5
  -3.70924   6.33134  -2.21469  3   Al  7.66480  * Al_5
   5.70529   5.01866   1.35576  2   H   7.71851  * H_26
   3.39148   6.95175  -0.03885  2   H   7.73502  * H_21
  -3.21072   7.01498  -0.58731  1   O   7.73716  * O_46
  -1.92037   1.66380   7.32132  1   O   7.74970  * O_52
  -3.37861   6.36645   2.96713  3   Al  7.79427  * Al_7
  -7.22041  -2.80156  -0.91059  2   H   7.79822  * H_32
   7.03549  -3.34982  -0.38165  1   O   7.80161  * O_60
  -3.56603   1.45618  -6.78832  3   Al  7.80502  * Al_6
   0.47399   4.02418  -6.67145  1   O   7.80557  * O_62
  -6.75203  -1.23252   3.76141  1   O   7.82670  * O_64
  -1.96238   4.52838   6.08768  2   H   7.83690  * H_25
  -7.46632   2.35088  -0.61043  2   H   7.85145  * H_30
   2.56147   7.16260   1.95126  1   O   7.85311  * O_39
  -3.15682  -7.22236  -0.17042  1   O   7.88398  * O_47
   1.80131  -1.04877  -7.62401  3   Al  7.90381  * Al_2
  -6.86106   3.72865  -1.23426  1   O   7.90572  * O_63
  -0.43911   6.33264   4.74425  1   O   7.92484  * O_59
   1.94164  -0.83471   7.67334  3   Al  7.95907  * Al_3
   3.78766   1.45618  -6.86083  3   Al  7.97106  * Al_6
  -4.09478  -0.25595  -6.83736  1   O   7.97384  * O_42
   7.79524  -0.60926  -1.66058  1   O   7.99340  * O_61

* END