* 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 
*

*  <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_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