* 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   <- absorber
*  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_14
   1.27549  -0.30335   1.02835  1   O   1.66625  * O_34
  -0.52869   1.67851  -0.26716  1   O   1.77997  * O_59
   0.38441  -0.62995  -1.62205  1   O   1.78204  * O_62
  -1.54627  -0.77114   0.51447  1   O   1.80285  * O_53
  -2.05197  -0.12574   1.07627  2   H   2.32050  * H_25
  -0.33440  -0.58306  -2.29198  2   H   2.38850  * H_29
  -0.00179   2.33327  -0.81208  2   H   2.47055  * H_31
   1.64859  -0.88281   2.56366  3   Al  3.17326  * Al_1
  -1.93374   2.54535   0.48853  3   Al  3.23370  * Al_11
   1.98118  -0.62802  -2.52026  3   Al  3.26668  * Al_4
  -2.02813  -2.52055   0.68688  3   Al  3.30731  * Al_9
  -2.43512   1.56751   1.79934  1   O   3.40948  * O_49
  -0.74076  -3.35147  -0.35220  1   O   3.45038  * O_57
  -1.04174  -3.19860  -1.30670  2   H   3.60884  * H_27
   3.28582   0.14371  -1.76331  1   O   3.73183  * O_43
   0.40305  -0.92548   3.74264  1   O   3.87638  * O_63
   2.81458  -2.46925   1.34104  2   H   3.97711  * H_20
  -1.73798   0.36454  -3.58314  2   H   3.99905  * H_26
   0.48544   3.90093  -1.39558  1   O   4.17140  * O_64
  -1.20332  -0.48746  -3.96627  1   O   4.17336  * O_55
  -2.15286   1.64957  -3.20768  1   O   4.20061  * O_51
   2.23842   2.66807   2.36364  1   O   4.20902  * O_37
   2.57885  -2.39967   2.30669  1   O   4.21066  * O_40
   1.52198   0.27366  -3.93075  1   O   4.22399  * O_35
   2.29936  -2.40538  -2.64739  1   O   4.25225  * O_38
  -3.06877   2.84876  -0.77221  1   O   4.25782  * O_48
  -2.00995  -2.99033   2.30991  1   O   4.27991  * O_52
   1.94571   1.71345  -3.42692  2   H   4.29714  * H_18
  -1.05408   4.04703   1.03273  1   O   4.30767  * O_56
  -2.18399  -2.78762  -2.54377  1   O   4.36020  * O_50
  -3.46819   1.71233  -2.04428  3   Al  4.37487  * Al_7
  -4.06787   0.14371  -1.69081  1   O   4.40761  * O_43
   3.00651   0.06612   3.29732  1   O   4.46271  * O_41
  -3.57072  -2.88147  -0.03561  1   O   4.58848  * O_45
   0.01706   2.33189   3.99323  2   H   4.62427  * H_32
   2.47188   2.50847  -3.06015  1   O   4.66553  * O_39
  -0.82023   4.21080   1.99519  2   H   4.73121  * H_28
   3.88550   1.71233  -2.11679  3   Al  4.74446  * Al_7
   3.78297  -2.88147  -0.10812  1   O   4.75662  * O_45
   3.55487   1.67721   2.76220  3   Al  4.80415  * Al_5
   1.82347  -3.03532  -3.25679  2   H   4.81091  * H_17
   0.08957   4.89370  -0.06612  3   Al  4.89496  * Al_15
   0.11621  -4.89387   0.00696  3   Al  4.89526  * Al_15
  -0.20221  -2.30325   4.36646  2   H   4.94083  * H_30
   2.36955  -4.30083   0.57139  2   H   4.94352  * H_19
   0.17090   0.11645  -4.98189  3   Al  4.98618  * Al_16
  -0.43442   1.78362   4.66718  1   O   5.01523  * O_60
   1.57884  -4.65995   1.02972  1   O   5.02675  * O_36
  -3.79882   1.67721   2.83471  3   Al  5.02789  * Al_5
  -1.95361  -2.13679  -4.13439  3   Al  5.04734  * Al_10
   0.17090   0.11645   5.07892  3   Al  5.08313  * Al_16
   1.68509   4.08468  -2.64769  3   Al  5.15115  * Al_2
  -3.65561  -3.19795  -1.73892  3   Al  5.15890  * Al_6
   3.69808  -3.19795  -1.81143  3   Al  5.21382  * Al_6
   4.28492   2.84876  -0.84471  1   O   5.21436  * O_48
   3.49162  -0.48109   3.96917  2   H   5.30822  * H_22
   1.82543   4.29874   2.58885  3   Al  5.33980  * Al_3
  -4.53911  -2.46925   1.41354  2   H   5.35712  * H_20
   5.30172  -0.12574   1.00376  2   H   5.39737  * H_25
   1.55221   5.12762   0.95664  1   O   5.44215  * O_36
   4.91857   1.56751   1.72684  1   O   5.44347  * O_49
  -4.34718   0.06612   3.36982  1   O   5.50073  * O_41
  -1.82710   2.64489  -4.58075  3   Al  5.59616  * Al_12
  -3.86207  -0.48109   4.04168  2   H   5.61090  * H_22
  -3.35622  -3.01021   3.35381  3   Al  5.61904  * Al_8
   0.32533   4.52419   3.38825  1   O   5.66166  * O_61
  -0.43442   1.78362  -5.39363  1   O   5.69748  * O_60
  -3.66284   4.18581  -1.34130  2   H   5.72158  * H_23
   3.69085   4.18581  -1.41380  2   H   5.75693  * H_23
  -0.57677  -2.91865  -4.99009  1   O   5.80966  * O_58
  -4.77484  -2.39967   2.37919  1   O   5.84962  * O_40
   5.80742  -0.77114   0.44196  1   O   5.87505  * O_53
  -0.57677  -2.91865   5.07072  1   O   5.87906  * O_58
   5.32556  -2.52055   0.61438  3   Al  5.92387  * Al_9
  -1.02744  -5.74054   1.10581  1   O   5.93568  * O_56
  -5.37251  -0.62802  -2.44776  3   Al  5.93716  * Al_4
   3.99747  -3.01021   3.28130  3   Al  5.98399  * Al_8
   2.34292   5.48674   0.49831  2   H   5.98681  * H_19
  -0.79360  -5.57677   2.06827  2   H   6.00066  * H_28
   5.41995   2.54535   0.41603  3   Al  6.00231  * Al_11
  -3.30030   2.36085   4.46209  1   O   6.03124  * O_46
   0.51208  -5.88664  -1.32250  1   O   6.05506  * O_64
   3.14270   4.87749  -1.93354  1   O   6.11597  * O_42
   3.16933  -4.91008  -1.86046  1   O   6.13309  * O_42
  -0.20221  -2.30325  -5.69435  2   H   6.14584  * H_30
  -5.05433  -2.40538  -2.57489  1   O   6.16134  * O_38
  -3.27303  -2.08892   4.80590  1   O   6.17843  * O_47
  -6.07820  -0.30335   1.10086  1   O   6.18454  * O_34
  -1.20332  -0.48746   6.09454  1   O   6.23129  * O_55
   1.24451  -4.72495  -3.89030  1   O   6.24567  * O_33
  -4.88181   2.50847  -2.98764  1   O   6.24904  * O_39
  -5.11527   2.66807   2.43614  1   O   6.26254  * O_37
   0.35197  -5.26338   3.46133  1   O   6.30935  * O_61
   1.52198   0.27366   6.13006  1   O   6.32210  * O_35
  -5.70510  -0.88281   2.63617  3   Al  6.34641  * Al_1
  -1.82710   2.64489   5.48006  3   Al  6.35333  * Al_12
   5.20083   1.64957  -3.28018  1   O   6.36626  * O_51
   1.85206  -5.48884   2.66193  3   Al  6.37521  * Al_3
   0.40305  -0.92548  -6.31817  1   O   6.39830  * O_63
   4.05339   2.36085   4.38958  1   O   6.42433  * O_46
   3.30190   2.29762   5.01055  2   H   6.42551  * H_21
   5.16970  -2.78762  -2.61627  1   O   6.42973  * O_50
   3.30190   2.29762  -5.05026  2   H   6.45653  * H_21
   1.71173  -5.70290  -2.57461  3   Al  6.48704  * Al_2
  -1.55369   4.30299  -4.60207  1   O   6.48912  * O_54
  -0.76740   6.43610  -0.42528  1   O   6.49562  * O_57
   0.01706   2.33189  -6.06758  2   H   6.50027  * H_32
   5.34374  -2.99033   2.23741  1   O   6.51948  * O_52
  -3.27303  -2.08892  -5.25491  1   O   6.53379  * O_47
   1.21788   5.06262  -3.96338  1   O   6.54383  * O_33
   4.08066  -2.08892   4.73339  1   O   6.58941  * O_47
  -5.40798   1.71345  -3.35441  2   H   6.59046  * H_18
  -1.95361  -2.13679   5.92642  3   Al  6.59583  * Al_10
  -4.98414  -4.30083   0.64390  2   H   6.61463  * H_19
   3.30935  -4.68934   3.43608  1   O   6.68942  * O_44
  -4.18436  -4.91008  -1.78796  1   O   6.69436  * O_42
  -4.21099   4.87749  -1.86104  1   O   6.70715  * O_42
   5.61571   0.36454  -3.65565  2   H   6.71065  * H_26
  -1.73798   0.36454   6.47767  2   H   6.71667  * H_26
  -3.63620  -5.60176  -1.26821  2   H   6.79780  * H_23
  -1.06838   6.58897  -1.37978  2   H   6.81614  * H_27
  -4.05179   2.29762  -4.97776  2   H   6.81719  * H_21
  -0.08958  -4.65413  -5.01141  3   Al  6.83982  * Al_13
   3.71749  -5.60176  -1.34072  2   H   6.85543  * H_23
  -0.08958  -4.65413   5.04940  3   Al  6.86770  * Al_13
  -4.05179   2.29762   5.08305  2   H   6.89445  * H_21
  -3.30030   2.36085  -5.59872  1   O   6.91457  * O_46
   3.28271   5.09823   3.36300  1   O   6.93383  * O_44
  -5.83171   0.27366  -3.85824  1   O   6.99784  * O_35
  -3.56062   4.50806   4.02265  2   H   7.01301  * H_24
   4.08066  -2.08892  -5.32742  1   O   7.02828  * O_47
   6.82500   1.67851  -0.33966  1   O   7.03658  * O_59
   3.49162  -0.48109  -6.09164  2   H   7.03782  * H_22
  -5.53022  -3.03532  -3.18428  2   H   7.06656  * H_17
   3.79307   4.50806   3.95015  2   H   7.09321  * H_24
  -4.04434  -4.68934   3.50858  1   O   7.11735  * O_44
  -1.55369   4.30299   5.45874  1   O   7.12233  * O_54
   1.94571   1.71345   6.63389  2   H   7.12252  * H_18
  -0.11622   5.13344   4.97632  3   Al  7.15049  * Al_13
  -6.96928  -0.62995  -1.54955  1   O   7.16721  * O_62
  -3.86207  -0.48109  -6.01913  2   H   7.16777  * H_22
   5.40008  -2.13679  -4.20690  3   Al  7.17110  * Al_10
   6.31195  -3.19860  -1.37921  2   H   7.20929  * H_27
  -0.11622   5.13344  -5.08449  3   Al  7.22619  * Al_13
  -1.52706  -5.48458  -4.52899  1   O   7.27491  * O_54
   7.35369   0.00000  -0.07251  3   Al  7.35405  * Al_14
  -7.35369   0.00000   0.07251  3   Al  7.35405  * Al_14
   4.05339   2.36085  -5.67123  1   O   7.35978  * O_46
  -2.15286   1.64957   6.85313  1   O   7.37030  * O_51
  -4.07098   5.09823   3.43550  1   O   7.37343  * O_44
   6.15037  -0.48746  -4.03878  1   O   7.37404  * O_55
   3.00651   0.06612  -6.76349  1   O   7.40192  * O_41
   6.61293  -3.35147  -0.42471  1   O   7.42587  * O_57
   7.01929  -0.58306  -2.36448  2   H   7.42975  * H_29
  -2.03658   6.79724   2.23683  1   O   7.44000  * O_52
  -5.66860   4.08468  -2.57519  3   Al  7.44642  * Al_2
  -5.01077   5.48674   0.57082  2   H   7.45239  * H_19
   0.02485  -7.45431  -0.73899  2   H   7.49089  * H_31
  -5.52826   4.29874   2.66135  3   Al  7.49157  * Al_3
  -5.77485  -4.65995   1.10222  1   O   7.50192  * O_36
  -1.90710  -7.24222   0.56162  3   Al  7.51014  * Al_11
   6.29961   4.04703   0.96023  1   O   7.54888  * O_56
  -3.53399  -5.27951   4.09574  2   H   7.55893  * H_24
  -2.05476   7.26702   0.61380  3   Al  7.57683  * Al_9
  -3.04213  -6.93881  -0.69912  1   O   7.60858  * O_48
   3.81970  -5.27951   4.02323  2   H   7.65831  * H_24
   1.82347  -3.03532   6.80402  2   H   7.67026  * H_17
   5.52659   2.64489  -4.65325  3   Al  7.69360  * Al_12
   1.64859  -0.88281  -7.49715  3   Al  7.72686  * Al_1
   1.79683   6.75225  -3.32987  2   H   7.74013  * H_17
  -7.35548   2.33327  -0.73957  2   H   7.75204  * H_31
  -3.68225   6.58962  -1.81200  3   Al  7.76308  * Al_6
   7.35190   2.33327  -0.88458  2   H   7.76383  * H_31
   3.67144   6.58962  -1.88451  3   Al  7.77522  * Al_6
  -3.59735   6.90610  -0.10869  1   O   7.78762  * O_45
  -2.21063   6.99996  -2.61685  1   O   7.79321  * O_50
  -0.33440  -0.58306   7.76883  2   H   7.79786  * H_29
  -5.80148   5.12762   1.02914  1   O   7.81082  * O_36
   1.98118  -0.62802   7.54054  3   Al  7.82172  * Al_4
   2.47188   2.50847   7.00066  1   O   7.83657  * O_39
   2.26505  -7.11951   2.43672  1   O   7.85846  * O_37
   3.75634   6.90610  -0.18120  1   O   7.86366  * O_45
   1.24451  -4.72495   6.17051  1   O   7.87078  * O_33
   2.78795   7.31833   1.26796  2   H   7.93336  * H_20
  -1.52706  -5.48458   5.53182  1   O   7.93811  * O_54
   7.73810  -0.62995  -1.69456  1   O   7.94648  * O_62
  -4.34718   0.06612  -6.69099  1   O   7.97945  * O_41
  -6.95064  -0.92548   3.81514  1   O   7.98268  * O_63

* END