* 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   <- absorber
*   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 
*  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    13    Al
     3     1     H

ATOMS
*    x         y         z     ipot tag distance   site_info
   0.00000   0.00000   0.00000  0   Al  0.00000  * Al_3
   0.41299  -1.63067  -0.22521  1   O   1.69716  * O_37
  -1.50009   0.22545   0.79940  1   O   1.71469  * O_61
   1.45729   0.79950   0.77415  1   O   1.83363  * O_44
  -0.27322   0.82889  -1.63221  1   O   1.85089  * O_36
   1.96764   0.20932   1.36130  3   H   2.40178  * H_24
   0.51749   1.18801  -2.09053  3   H   2.45957  * H_19
  -2.64566  -0.08794  -0.59366  3   H   2.71287  * H_28
  -1.80837  -1.96685   1.40438  3   H   3.01844  * H_32
   1.72944  -2.62152   0.17336  2   Al  3.14538  * Al_5
  -1.94164   0.83471   2.38747  2   Al  3.18853  * Al_13
   0.72679   3.08917  -0.35524  1   O   3.19333  * O_40
  -1.73586   0.59496  -2.65497  2   Al  3.22739  * Al_15
  -2.87950  -0.25171  -1.55611  1   O   3.28274  * O_56
   2.14541   2.47862   0.61938  2   Al  3.33616  * Al_8
   0.96252   3.01959  -1.32089  3   H   3.43353  * H_20
   2.22796  -1.93788   1.80074  1   O   3.45859  * O_46
   1.47647  -2.00111   2.42170  3   H   3.47117  * H_21
  -0.60755   0.76388   3.50858  1   O   3.64181  * O_33
  -2.25984  -2.51511   2.07833  1   O   3.96890  * O_60
  -2.05428   3.18559   1.70454  3   H   4.15614  * H_30
   3.09314  -2.73123  -0.86201  1   O   4.21547  * O_49
  -1.33999  -0.39781  -3.98443  1   O   4.22250  * O_64
   1.93091   2.60737  -2.77004  1   O   4.26614  * O_45
  -2.42883   2.57019   2.40879  1   O   4.27871  * O_58
   3.49168   2.49851  -0.42452  1   O   4.31446  * O_52
  -1.82722  -1.96547  -3.40092  3   H   4.33221  * H_31
   1.86542  -0.11292  -4.00265  3   H   4.41744  * H_23
  -3.37912   0.00425   2.86989  1   O   4.43337  * O_54
   1.18109  -4.23261   0.70847  1   O   4.45106  * O_41
   2.45950  -1.44998  -3.43356  1   O   4.46552  * O_48
  -2.59283   2.13736  -3.01413  1   O   4.51398  * O_57
  -2.35411  -2.62023  -2.85600  1   O   4.53478  * O_59
   3.59452  -1.75339  -2.17282  2   Al  4.55149  * Al_11
   2.22859   3.39992   2.07147  1   O   4.56257  * O_47
  -0.20347   4.60602  -0.09826  2   Al  4.61156  * Al_1
  -3.86201   2.49851  -0.35201  1   O   4.61320  * O_52
  -3.75917  -1.75339  -2.10031  2   Al  4.64941  * Al_11
   1.31727   0.57876  -4.52239  1   O   4.74575  * O_42
   4.70803  -0.08794  -0.66617  3   H   4.75574  * H_28
   4.47419  -0.25171  -1.62862  1   O   4.76803  * O_56
   0.12028  -2.58529   4.04505  3   H   4.80215  * H_18
   0.64646  -1.79027   4.41181  1   O   4.80490  * O_39
  -0.02860   2.45352   4.14209  3   H   4.81430  * H_17
  -0.14034  -0.21406   4.82427  2   Al  4.83106  * Al_2
   3.97457   0.00425   2.79739  1   O   4.86031  * O_54
  -0.54994  -4.60209  -1.56049  1   O   4.89048  * O_34
  -1.44901   4.56336   1.08071  1   O   4.90834  * O_63
   3.70117  -1.65384   2.81871  2   Al  4.93751  * Al_12
  -3.65252  -1.65384   2.89122  2   Al  4.94320  * Al_12
   3.47350   2.96828  -2.04755  2   Al  5.00683  * Al_9
  -4.26055  -2.73123  -0.78950  1   O   5.12203  * O_49
  -1.65453  -4.18228   2.49008  2   Al  5.14096  * Al_16
  -0.17684  -5.18155  -0.02518  2   Al  5.18463  * Al_1
  -0.14034  -0.21406  -5.23654  2   Al  5.24279  * Al_2
   1.66620  -4.77982   1.38033  3   H   5.24673  * H_22
  -3.88019   2.96828  -1.97504  2   Al  5.26948  * Al_9
  -1.82543  -4.29874  -2.58885  2   Al  5.33980  * Al_14
   1.84601   2.29089  -4.47335  2   Al  5.35414  * Al_6
  -0.30345  -4.02508   3.54121  1   O   5.36968  * O_35
  -2.89381   2.29023  -3.96863  3   H   5.41935  * H_27
   1.63956   5.00775   1.30725  3   H   5.42905  * H_22
  -0.57658   5.18548  -1.63357  1   O   5.46720  * O_34
  -1.42238  -5.22422   1.15379  1   O   5.53596  * O_63
  -5.38605   0.20932   1.43381  3   H   5.57756  * H_24
   0.44730   3.08345   4.75149  1   O   5.68194  * O_38
   1.15445   5.55496   0.63539  1   O   5.70912  * O_41
   1.31727   0.57876   5.53842  1   O   5.72226  * O_42
   2.06007  -2.58641  -4.70563  2   Al  5.75121  * Al_7
  -5.12573  -1.93788   1.87324  1   O   5.79116  * O_46
  -5.20828   2.47862   0.69188  2   Al  5.80934  * Al_8
   3.54801   3.35204   3.19199  2   Al  5.83210  * Al_10
   3.47630  -4.42448  -1.58509  3   H   5.84578  * H_25
   5.85360   0.22545   0.72690  1   O   5.90286  * O_61
   5.41205   0.83471   2.31497  2   Al  5.94525  * Al_13
   0.64646  -1.79027  -5.64900  1   O   5.96105  * O_39
   3.37540  -2.64917   4.19178  1   O   5.99854  * O_51
  -5.89640   0.79950   0.84666  1   O   6.01029  * O_44
   5.09385  -2.51511   2.00582  1   O   6.02465  * O_60
   4.92486   2.57019   2.33629  1   O   6.02647  * O_58
  -3.80568   3.35204   3.26449  2   Al  6.03128  * Al_10
   5.54532  -1.96685   1.33188  3   H   6.03266  * H_32
   4.76086   2.13736  -3.08663  1   O   6.06312  * O_57
  -3.87739  -4.42448  -1.51258  3   H   6.07438  * H_25
  -4.89419  -1.44998  -3.36105  1   O   6.11165  * O_48
   0.44730   3.08345  -5.30932  1   O   6.15602  * O_38
   1.46039  -4.15502  -4.35216  1   O   6.19179  * O_43
  -3.39833   4.71770  -2.14746  1   O   6.19813  * O_53
  -5.62425  -2.62152   0.24586  2   Al  6.21007  * Al_5
  -1.33999  -0.39781   6.07638  1   O   6.23508  * O_64
   5.61783   0.59496  -2.72748  2   Al  6.27321  * Al_15
   2.06007  -2.58641   5.35518  2   Al  6.29375  * Al_7
   1.84601   2.29089   5.58746  2   Al  6.31471  * Al_6
  -1.68117   5.60529   2.41700  2   Al  6.33147  * Al_16
   1.86542  -0.11292   6.05816  3   H   6.33986  * H_23
   4.99958  -2.62023  -2.92851  1   O   6.35905  * O_59
  -1.85206   5.48884  -2.66193  2   Al  6.37521  * Al_14
   5.29941   3.18559   1.63203  3   H   6.39494  * H_30
  -3.97829  -2.64917   4.26429  1   O   6.40539  * O_51
  -0.02860   2.45352  -5.91872  3   H   6.40716  * H_17
   3.31763   2.70122   4.78261  1   O   6.41690  * O_50
  -3.37169  -5.06987  -2.07437  1   O   6.43234  * O_53
   4.45988   2.29023  -4.04114  3   H   6.43945  * H_27
  -5.12510   3.39992   2.14397  1   O   6.51327  * O_47
   3.95536   4.71770  -2.21996  1   O   6.54444  * O_53
   0.12028  -2.58529  -6.01576  3   H   6.54886  * H_18
  -3.56341  -3.93420   3.88882  3   H   6.58018  * H_26
   3.44966   5.36309  -1.65817  3   H   6.58881  * H_25
  -5.42278   2.60737  -2.69754  1   O   6.59406  * O_45
  -0.60755   0.76388  -6.55223  1   O   6.62453  * O_33
  -1.44102  -4.92868  -4.21090  1   O   6.64079  * O_62
  -1.46766   4.85889  -4.28398  1   O   6.64193  * O_62
  -3.02875  -4.78620   3.50569  1   O   6.66115  * O_55
   3.79028  -3.93420   3.81632  3   H   6.66397  * H_26
  -5.87722  -2.00111   2.49421  3   H   6.69083  * H_21
  -0.33008   5.76250   3.46813  1   O   6.73374  * O_35
   0.75342  -6.69841  -0.28216  1   O   6.74655  * O_40
  -5.48827  -0.11292  -3.93014  3   H   6.75128  * H_23
  -3.05538   5.00137   3.43261  1   O   6.79205  * O_55
   3.31763   2.70122  -5.27820  1   O   6.79431  * O_50
   3.98200  -5.06987  -2.14688  1   O   6.79478  * O_53
   5.52647  -1.96547  -3.47343  3   H   6.81687  * H_31
  -3.90403   5.36309  -1.58566  3   H   6.82045  * H_25
  -4.03606   2.70122   4.85512  1   O   6.86720  * O_50
   0.12911   4.86081   4.87862  2   Al  6.88804  * Al_4
   0.98916  -6.76798  -1.24781  3   H   6.95277  * H_20
   0.15575  -4.92676   4.95170  2   Al  6.98688  * Al_4
   0.15575  -4.92676  -5.10911  2   Al  7.09931  * Al_4
   2.25523  -6.38765   2.14455  1   O   7.10544  * O_47
   0.12911   4.86081  -5.18219  2   Al  7.10629  * Al_4
  -4.03606   2.70122  -5.20569  1   O   7.11938  * O_50
  -2.89381   2.29023   6.09218  3   H   7.12278  * H_27
  -6.94070  -1.63067  -0.15270  1   O   7.13132  * O_37
  -2.02764  -6.60198   1.77762  3   H   7.13144  * H_30
  -6.39117   3.01959  -1.24838  3   H   7.17798  * H_20
  -1.82722  -1.96547   6.65989  3   H   7.18024  * H_31
   1.46039  -4.15502   5.70865  1   O   7.21011  * O_43
   2.45950  -1.44998   6.62725  1   O   7.21610  * O_48
  -6.83620   1.18801  -2.01803  3   H   7.22616  * H_19
  -2.15983  -4.88180  -4.88082  3   H   7.23320  * H_29
   6.01370  -0.39781  -4.05694  1   O   7.26510  * O_64
   3.37540  -2.64917  -5.86903  1   O   7.27028  * O_51
   1.43376   5.63255  -4.42524  1   O   7.30507  * O_43
  -2.18646   4.90577  -4.95390  3   H   7.30673  * H_29
   4.32494  -4.78620   3.43318  1   O   7.30750  * O_55
  -6.62690   3.08917  -0.28273  1   O   7.31702  * O_40
   7.08047   0.82889  -1.70471  1   O   7.32981  * O_36
  -7.35369   0.00000   0.07251  2   Al  7.35405  * Al_3
   7.35369   0.00000  -0.07251  2   Al  7.35405  * Al_3
   1.70280   7.16605   0.10027  2   Al  7.36626  * Al_5
   4.29831   5.00137   3.36010  1   O   7.40131  * O_55
  -2.18646   4.90577   5.10691  3   H   7.41132  * H_29
  -5.50768   2.29089  -4.40085  2   Al  7.41284  * Al_6
  -2.15983  -4.88180   5.17999  3   H   7.43835  * H_29
   5.69916  -4.18228   2.41757  2   Al  7.47105  * Al_16
   5.52826  -4.29874  -2.66135  2   Al  7.49157  * Al_14
  -5.29362  -2.58641  -4.63313  2   Al  7.49518  * Al_7
  -3.97829  -2.64917  -5.79652  1   O   7.51296  * O_51
  -6.03642   0.57876  -4.44988  1   O   7.52162  * O_42
  -6.17260  -4.23261   0.78098  1   O   7.52502  * O_41
   5.90468   4.56336   1.00821  1   O   7.53033  * O_63
  -5.68750  -4.77982   1.45283  3   H   7.57001  * H_22
   6.74614   0.76388   3.43607  1   O   7.60924  * O_33
  -1.73586   0.59496   7.40584  2   Al  7.62979  * Al_15
   2.17205  -7.30895   0.69246  2   Al  7.65624  * Al_8
  -0.30345  -4.02508  -6.51959  1   O   7.66801  * O_35
  -1.46766   4.85889   5.77683  1   O   7.68990  * O_62
  -5.71413   5.00775   1.37975  3   H   7.72221  * H_22
   3.06651   7.05635  -0.93509  1   O   7.75048  * O_49
  -1.44102  -4.92868   5.84991  1   O   7.78395  * O_62
  -2.59283   2.13736   7.04668  1   O   7.80684  * O_57
  -7.62691   0.82889  -1.55970  1   O   7.82876  * O_36
   4.45988   2.29023   6.01967  3   H   7.83404  * H_27
  -3.59004   5.85337   3.81574  3   H   7.85559  * H_26
  -2.28648   7.27246   2.00525  1   O   7.88274  * O_60
   3.76365   5.85337   3.74324  3   H   7.90182  * H_26
   3.50013  -6.81929  -1.97447  2   Al  7.91531  * Al_9
   1.95754  -7.18020  -2.69696  1   O   7.91586  * O_45
   7.76668  -1.63067  -0.29772  1   O   7.94160  * O_37
  -3.37912   0.00425  -7.19091  1   O   7.94530  * O_54
  -1.94164   0.83471  -7.67334  2   Al  7.95907  * Al_13
   5.93131  -5.22422   1.08129  1   O   7.97760  * O_63
   1.93091   2.60737   7.29077  1   O   7.98010  * O_45

* END