* FEFF8 input file generated 2025-06-06 13:52:04
*   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   <- absorber
*   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    13    Al
     2     8     O
     3     1     H

ATOMS
*    x         y         z     ipot tag distance   site_info
   0.00000   0.00000   0.00000  0   Al  0.00000  * Al_4
   1.30465   0.77173   0.75695  2   O   1.69430  * O_43
  -0.45919   0.90168  -1.41048  2   O   1.73590  * O_35
   0.31818  -1.77736  -0.12713  2   O   1.81009  * O_38
  -1.59677  -0.00193   0.89821  2   O   1.83207  * O_62
  -2.31557   0.04496   0.22829  3   H   2.32723  * H_29
  -0.03546   2.34147  -0.90665  3   H   2.51112  * H_18
  -0.15771  -2.40730  -0.73652  3   H   2.52238  * H_17
   1.90432   2.34035   0.40348  1   Al  3.04409  * Al_7
  -1.81028   0.74448  -2.46162  1   Al  3.14499  * Al_16
   1.71690  -2.56992   0.70884  1   Al  3.17092  * Al_6
   0.49071   3.13649  -0.53988  2   O   3.22023  * O_39
  -1.98118   0.62802   2.52026  1   Al  3.26668  * Al_14
  -3.18450   0.14056  -1.44601  2   O   3.50025  * O_55
  -0.70569   0.32467   3.54862  2   O   3.63265  * O_34
   1.80180  -2.25345   2.41215  2   O   3.76071  * O_45
   2.09948  -1.46090  -2.80715  2   O   3.79765  * O_47
   3.18852  -2.15959  -0.09601  2   O   3.85224  * O_50
   1.51045   0.14694  -3.57137  3   H   3.88043  * H_22
   3.63453   0.99256  -1.13538  3   H   3.93498  * H_26
  -1.98297   2.96129   1.70819  3   H   3.95212  * H_31
  -3.71916   0.99256  -1.06288  3   H   3.99337  * H_26
   3.21965   2.27759  -0.75992  2   O   4.01635  * O_51
  -2.50986   2.30653   2.25311  2   O   4.08607  * O_59
   1.32073   2.92565  -2.53000  3   H   4.08713  * H_21
   3.41890  -1.50877  -1.68663  1   Al  4.10000  * Al_10
  -1.57813  -0.29746  -3.79791  2   O   4.12348  * O_63
  -3.02292  -2.57058   1.21356  3   H   4.14954  * H_27
  -2.18339  -1.67522  -3.17408  3   H   4.20100  * H_30
  -2.55794  -2.29063  -2.46983  2   O   4.22967  * O_58
   0.83341  -1.84122   3.86130  3   H   4.35825  * H_20
  -0.73666  -4.09693  -1.37004  2   O   4.38230  * O_33
  -2.72194  -2.72345   2.16807  2   O   4.41890  * O_57
   1.02534   0.69414  -4.24323  2   O   4.42020  * O_41
   4.16919   0.14056  -1.51852  2   O   4.43935  * O_55
  -2.41559   2.41164  -2.87337  2   O   4.46177  * O_60
   1.18816  -4.28205   0.65980  2   O   4.49256  * O_42
   2.30375   3.47678   1.67555  2   O   4.49474  * O_48
  -3.93479  -1.50877  -1.61413  1   Al  4.51269  * Al_10
  -3.52744  -0.14312   3.03474  2   O   4.65542  * O_53
  -4.16517  -2.15959  -0.02350  2   O   4.69181  * O_50
  -0.29609   4.71270  -0.12743  1   Al  4.72371  * Al_2
  -4.13404   2.27759  -0.68741  2   O   4.76972  * O_51
   2.07221   2.98887  -3.15096  2   O   4.81207  * O_46
   0.38838  -3.67281   3.09166  3   H   4.81650  * H_19
   3.82625  -0.14312   2.96223  2   O   4.84102  * O_53
   3.32055   0.50228   3.52402  3   H   4.86796  * H_25
  -1.49573   4.52895   1.12468  2   O   4.90036  * O_64
   3.34439  -1.89253   3.13464  1   Al  4.95909  * Al_9
  -0.33258  -0.25479  -4.97688  1   Al  4.99449  * Al_1
  -1.96412   2.95991  -3.54732  3   H   5.02019  * H_32
   5.03812   0.04496   0.15578  3   H   5.04072  * H_29
  -0.26945  -5.07487  -0.05435  1   Al  5.08231  * Al_2
  -0.33258  -0.25479   5.08393  1   Al  5.10116  * Al_1
   4.33077  -2.57058   1.14106  3   H   5.16386  * H_27
  -2.07076  -4.02610  -2.49114  1   Al  5.16753  * Al_13
   0.59767  -1.77165   4.82695  2   O   5.17643  * O_40
   1.70968   4.81383   1.10646  3   H   5.22688  * H_23
   3.54542   3.27291  -2.13299  1   Al  5.27557  * Al_12
   2.01630  -2.38219  -4.25924  1   Al  5.28029  * Al_8
  -1.86497  -4.26585   2.52722  1   Al  5.29740  * Al_15
  -0.40233  -4.03193   3.54998  2   O   5.38709  * O_36
   1.73631  -4.97374   1.17954  3   H   5.39853  * H_23
  -4.03314   0.50228   3.59653  3   H   5.42711  * H_25
  -3.80827   3.27291  -2.06048  1   Al  5.42775  * Al_12
  -4.00930  -1.89253   3.20715  1   Al  5.47193  * Al_9
   3.43878   3.17337   2.93629  1   Al  5.52424  * Al_11
   1.57369   2.30523  -4.77834  1   Al  5.53382  * Al_5
   0.59767  -1.77165  -5.23386  2   O   5.55781  * O_40
  -1.46910  -5.25862   1.19776  2   O   5.58981  * O_64
   2.93740   2.19553   4.24710  2   O   5.61129  * O_49
   1.16152   5.50552   0.58672  2   O   5.65722  * O_42
   4.63175  -2.72345   2.09556  2   O   5.76729  * O_57
   4.84383   2.30653   2.18060  2   O   5.79118  * O_59
   5.75692  -0.00193   0.82571  2   O   5.81583  * O_62
  -3.91491   3.17337   3.00880  1   Al  5.86939  * Al_11
   4.79575  -2.29063  -2.54233  2   O   5.89149  * O_58
   0.25724   3.29609   4.88390  2   O   5.89770  * O_37
  -0.76330   5.69064  -1.44312  2   O   5.92019  * O_33
   1.32817  -4.06132  -4.10447  2   O   5.92495  * O_44
   5.37251   0.62802   2.44776  1   Al  5.93716  * Al_14
   1.02534   0.69414   5.81758  2   O   5.94789  * O_41
  -5.44937   2.34035   0.47599  1   Al  5.94974  * Al_7
   1.57369   2.30523   5.28247  1   Al  5.97453  * Al_5
  -5.25421  -1.46090  -2.73464  2   O   6.10076  * O_47
   1.83853  -4.65149  -3.51732  3   H   6.11458  * H_24
   5.54341   0.74448  -2.53413  1   Al  6.14048  * Al_16
   0.25724   3.29609  -5.17691  2   O   6.14254  * O_37
  -6.04904   0.77173   0.82946  2   O   6.15423  * O_43
   4.93810   2.41164  -2.94588  2   O   6.23530  * O_60
  -5.63679  -2.56992   0.78135  1   Al  6.24407  * Al_6
   3.36257  -2.36231   4.75767  2   O   6.28671  * O_52
  -3.50824  -4.85656  -2.00872  2   O   6.31893  * O_54
   5.17030  -1.67522  -3.24659  3   H   6.33077  * H_30
  -1.89160   5.52172   2.45414  1   Al  6.33169  * Al_15
   5.37072   2.96129   1.63568  3   H   6.34739  * H_31
  -5.04994   3.47678   1.74806  2   O   6.37539  * O_48
  -1.62921  -4.63536  -4.07922  2   O   6.38599  * O_61
  -3.53487   4.93101  -2.08180  2   O   6.41436  * O_54
  -1.57813  -0.29746   6.26290  2   O   6.46552  * O_63
  -5.55189  -2.25345   2.48465  2   O   6.48653  * O_45
   0.83341  -1.84122  -6.19951  3   H   6.52063  * H_20
   1.81189   5.13608  -3.59040  3   H   6.52328  * H_24
   3.84546  -4.85656  -2.08123  2   O   6.53492  * O_54
  -4.41629   2.19553   4.31961  2   O   6.55614  * O_49
  -0.70569   0.32467  -6.51219  2   O   6.55836  * O_34
   2.01630  -2.38219   5.80157  1   Al  6.58775  * Al_8
   3.81882   4.93101  -2.15431  2   O   6.59843  * O_54
  -3.03525   4.67505   3.55300  2   O   6.61004  * O_56
  -2.09739   5.76147  -2.56423  1   Al  6.64596  * Al_13
   1.51045   0.14694   6.48944  3   H   6.66452  * H_22
   0.51734  -6.65108  -0.46680  2   O   6.68748  * O_39
  -3.99112  -2.36231   4.83018  2   O   6.69628  * O_52
   3.36257  -2.36231  -5.30314  2   O   6.70900  * O_52
  -0.42897   5.75564   3.47690  2   O   6.73797  * O_36
  -5.28148   2.98887  -3.07846  2   O   6.80473  * O_46
  -5.84324   0.14694  -3.49886  3   H   6.81228  * H_22
  -1.65584   5.15221  -4.15230  2   O   6.82119  * O_61
   0.36174   6.11477   3.01858  3   H   6.82884  * H_19
   2.93740   2.19553  -5.81371  2   O   6.87371  * O_49
  -0.12911  -4.86081  -4.87862  1   Al  6.88804  * Al_3
   2.33038  -6.31079   1.74863  2   O   6.95086  * O_48
  -3.00862  -5.11252   3.62608  2   O   6.95256  * O_56
   5.77556  -0.29746  -3.87041  2   O   6.95886  * O_63
  -0.15575   4.92676  -4.95170  1   Al  6.98688  * Al_3
  -3.99112  -2.36231  -5.23063  2   O   6.99064  * O_52
  -0.15575   4.92676   5.10911  1   Al  7.09931  * Al_3
  -0.12911  -4.86081   5.18219  1   Al  7.10629  * Al_3
   6.89450   0.90168  -1.48299  2   O   7.10960  * O_35
   5.28293  -4.02610  -2.56365  1   Al  7.11978  * Al_13
   5.38957   2.95991  -3.61982  3   H   7.13524  * H_32
  -6.03296   2.92565  -2.45749  3   H   7.14110  * H_21
  -2.80141   4.83882   4.51545  3   H   7.18689  * H_28
  -5.33739  -2.38219  -4.18674  1   Al  7.18967  * Al_8
   1.30154   5.72625  -4.17755  2   O   7.20666  * O_44
   4.31844   4.67505   3.48049  2   O   7.25388  * O_56
  -7.03551  -1.77736  -0.05462  2   O   7.25674  * O_38
  -2.77477  -4.94875   4.58853  3   H   7.29686  * H_28
  -1.95633  -6.82628   1.78127  3   H   7.32109  * H_31
   1.32817  -4.06132   5.95634  2   O   7.33051  * O_44
   3.32055   0.50228  -6.53679  3   H   7.34901  * H_25
   7.35369   0.00000  -0.07251  1   Al  7.35405  * Al_4
  -7.35369   0.00000   0.07251  1   Al  7.35405  * Al_4
   5.48872  -4.26585   2.45472  1   Al  7.37219  * Al_15
   1.34736  -6.86193  -2.45692  3   H   7.41201  * H_21
  -2.18339  -1.67522   6.88673  3   H   7.41624  * H_30
  -1.96412   2.95991   6.51349  3   H   7.41919  * H_32
  -0.18435   7.38027  -0.80960  3   H   7.42684  * H_17
   1.69026   7.21765   0.63576  1   Al  7.44013  * Al_6
   5.85796   4.52895   1.05217  2   O   7.47891  * O_64
  -0.00883  -7.44610  -0.83357  3   H   7.49262  * H_18
   6.64800   0.32467   3.47611  2   O   7.50897  * O_34
  -5.64401   4.81383   1.17897  3   H   7.51118  * H_23
  -6.16553  -4.28205   0.73231  2   O   7.54228  * O_42
  -6.86298   3.13649  -0.46738  2   O   7.56019  * O_39
  -4.41629   2.19553  -5.74120  2   O   7.56871  * O_49
   4.34507  -5.11252   3.55357  2   O   7.59246  * O_56
  -5.61738  -4.97374   1.25205  3   H   7.60662  * H_23
  -6.32835   0.69414  -4.17072  2   O   7.61084  * O_41
   7.19598  -2.40730  -0.80903  3   H   7.63097  * H_17
  -4.03314   0.50228  -6.46428  3   H   7.63580  * H_25
  -0.40233  -4.03193  -6.51083  2   O   7.66871  * O_36
   2.09948  -1.46090   7.25366  2   O   7.69140  * O_47
   1.93096  -7.44722   0.47656  1   Al  7.70823  * Al_7
   3.57205  -6.51466  -2.05991  1   Al  7.70997  * Al_12
  -1.62921  -4.63536   5.98159  2   O   7.74082  * O_61
   7.31823   2.34147  -0.97916  3   H   7.74582  * H_18
   2.09885  -6.79870  -3.07788  2   O   7.75247  * O_46
  -3.78164  -6.51466  -1.98740  1   Al  7.79046  * Al_12
  -7.38915   2.34147  -0.83415  3   H   7.79602  * H_18
  -5.78000   2.30523  -4.70584  1   Al  7.80176  * Al_5
   2.07221   2.98887   6.90985  2   O   7.80855  * O_46
  -1.98118   0.62802  -7.54054  1   Al  7.82172  * Al_14
  -6.52028  -1.84122   3.93381  3   H   7.83448  * H_20
  -1.81028   0.74448   7.59919  1   Al  7.84723  * Al_16
  -3.52744  -0.14312  -7.02607  2   O   7.86315  * O_53
  -2.74858   7.06412   2.09498  2   O   7.86419  * O_57
  -2.80141   4.83882  -5.54536  3   H   7.87484  * H_28
   7.67187  -1.77736  -0.19963  2   O   7.87760  * O_38
  -2.77477  -4.94875  -5.47228  3   H   7.88260  * H_28
   0.38838  -3.67281  -6.96915  3   H   7.88729  * H_19
  -1.93748  -6.82766  -3.47424  3   H   7.90197  * H_32
   6.61703  -4.09693  -1.44254  2   O   7.91523  * O_33
  -7.51140  -2.40730  -0.66402  3   H   7.91563  * H_17
  -3.04956   7.21699   1.14048  3   H   7.91741  * H_27
   3.34439  -1.89253  -6.92617  1   Al  7.92076  * Al_9
  -2.41559   2.41164   7.18744  2   O   7.95678  * O_60
   5.88459  -5.25862   1.12526  2   O   7.97168  * O_64
  -7.81288   0.90168  -1.33798  2   O   7.97774  * O_35
   4.55228   4.83882   4.44294  3   H   7.99232  * H_28
  -5.51516  -4.65149  -3.44481  3   H   7.99500  * H_24

* END