-------------------------------------------------------------------
--- define chem. and vib. properties for different atomic sites ---
-------------------------------------------------------------------
  4                             NSITE: number of different site types
-   site type 1 ---
   0.0000   0.0000              
   0.0000   0.0000              
   1.0000   0.1596              Occ & VibAmp for O in O_surf site
   0.0000   0.0000              
-   site type 2 ---
   1.0000   0.0980              Occ & VibAmp for Fe in Fe_surf site
   0.0000   0.0000              
   0.0000   0.0000              
   0.0000   0.0000              
-   site type 3 ---
   0.0000   0.0000              
   1.0000   0.0680              Occ & VibAmp for Fe in Fe_def site
   0.0000   0.0000              
   0.0000   0.0000              
-   site type 4 ---
   0.0000   0.0000              
   0.0000   0.0000              
   0.0000   0.0000              
   1.0000   0.1270              Occ & VibAmp for O in O_def site
-------------------------------------------------------------------
--- define different layer types                                ---
-------------------------------------------------------------------
  4                             NLTYPE: number of different layer types
-   layer type 1 ---
  1                             LAY = 1: layer type no. 1 has overlayer lateral periodicity
 10                             number of Bravais sublayers in layer 1
  1   0.0000   4.5312   2.0505  Atom N=17 (O)
  1   0.0000   0.5043   4.7639  Atom N=18 (O)
  2   0.4358   1.0787   2.9755  Atom N=1 (Fe)
  2   0.4358   3.9568   0.2621  Atom N=2 (Fe)
  4   1.0003   2.2296   1.4056  Atom N=19 (O)
  4   1.0003   2.8059   4.1190  Atom N=20 (O)
  3   1.8314   3.7208   2.6310  Atom N=3 (Fe)
  3   1.8314   1.3147   5.3444  Atom N=4 (Fe)
  4   2.2688   4.5522   0.6481  Atom N=21 (O)
  4   2.2688   0.4833   3.3615  Atom N=22 (O)
-   layer type 2 ---
  1                             LAY = 1: layer type no. 2 has overlayer lateral periodicity
 10                             number of Bravais sublayers in layer 2
  4   0.0000   2.0101   5.2216  Atom N=23 (O)
  4   0.0000   3.0254   2.5082  Atom N=24 (O)
  3   0.3762   3.7804   0.5677  Atom N=5 (Fe)
  3   0.3762   1.2551   3.2811  Atom N=6 (Fe)
  4   1.1304   4.7345   4.4770  Atom N=25 (O)
  4   1.1304   0.3010   1.7636  Atom N=26 (O)
  3   1.9063   1.2779   0.2844  Atom N=7 (Fe)
  3   1.9063   3.7576   2.9978  Atom N=8 (Fe)
  4   2.2516   2.0087   3.7537  Atom N=27 (O)
  4   2.2516   3.0268   1.0403  Atom N=28 (O)
-   layer type 3 ---
  1                             LAY = 1: layer type no. 3 has overlayer lateral periodicity
 10                             number of Bravais sublayers in layer 3
  4   0.0000   4.5345   2.8784  Atom N=29 (O)
  4   0.0000   0.5010   0.1650  Atom N=30 (O)
  3   0.3578   1.2618   3.6545  Atom N=9 (Fe)
  3   0.3578   3.7737   0.9411  Atom N=10 (Fe)
  4   1.1020   2.2041   2.1329  Atom N=31 (O)
  4   1.1020   2.8314   4.8463  Atom N=32 (O)
  3   1.9052   3.7824   3.3872  Atom N=11 (Fe)
  3   1.9052   1.2531   0.6738  Atom N=12 (Fe)
  4   2.2550   4.5366   1.4287  Atom N=33 (O)
  4   2.2550   0.4989   4.1421  Atom N=34 (O)
-   layer type 4 ---
  2                             LAY = 2: layer type no. 4 has bulk lateral periodicity
 10                             number of Bravais sublayers in layer 4
  4   0.0000   2.0278   0.5249  Atom N=35 (O)
  4   0.0000   3.0077   3.2383  Atom N=36 (O)
  3   0.3522   3.7766   1.3073  Atom N=13 (Fe)
  3   0.3522   1.2589   4.0207  Atom N=14 (Fe)
  4   1.1246   4.7565   5.2382  Atom N=37 (O)
  4   1.1246   0.2790   2.5248  Atom N=38 (O)
  3   1.8970   1.2589   1.0289  Atom N=15 (Fe)
  3   1.8970   3.7766   3.7423  Atom N=16 (Fe)
  4   2.2492   2.0278   4.5247  Atom N=39 (O)
  4   2.2492   3.0077   1.8113  Atom N=40 (O)
-------------------------------------------------------------------
--- define bulk stacking sequence                               ---
-------------------------------------------------------------------
  0                             TSLAB = 0: compute bulk using layer doubling
   1.4331   2.5177  -2.3362     ASA interlayer vector between different bulk units
  4                             top layer of bulk unit: layer type 4
  4                             bottom layer of bulk unit: layer type 4
   1.4331   2.5177  -2.3362     ASBULK between the two bulk unit layers (may differ from ASA)
-------------------------------------------------------------------
--- define layer stacking sequence and Tensor LEED output       ---
-------------------------------------------------------------------
  3                             NSTACK: number of layers stacked onto bulk
  3   1.4318   0.0000   0.0000  layer 3: layer type 3, interlayer vector below
  1                             0/1: Tensor output is required for this layer (TENSOR_OUTPUT)
T_29                            Tensor file name, current layer, sublayer 1
T_30                            Tensor file name, current layer, sublayer 2
T_9                             Tensor file name, current layer, sublayer 3
T_10                            Tensor file name, current layer, sublayer 4
T_31                            Tensor file name, current layer, sublayer 5
T_32                            Tensor file name, current layer, sublayer 6
T_11                            Tensor file name, current layer, sublayer 7
T_12                            Tensor file name, current layer, sublayer 8
T_33                            Tensor file name, current layer, sublayer 9
T_34                            Tensor file name, current layer, sublayer 10
  2   1.4364   0.0000   0.0000  layer 2: layer type 2, interlayer vector below
  1                             0/1: Tensor output is required for this layer (TENSOR_OUTPUT)
T_23                            Tensor file name, current layer, sublayer 1
T_24                            Tensor file name, current layer, sublayer 2
T_5                             Tensor file name, current layer, sublayer 3
T_6                             Tensor file name, current layer, sublayer 4
T_25                            Tensor file name, current layer, sublayer 5
T_26                            Tensor file name, current layer, sublayer 6
T_7                             Tensor file name, current layer, sublayer 7
T_8                             Tensor file name, current layer, sublayer 8
T_27                            Tensor file name, current layer, sublayer 9
T_28                            Tensor file name, current layer, sublayer 10
  1   1.3745   0.0000   0.0000  layer 1: layer type 1, interlayer vector below
  1                             0/1: Tensor output is required for this layer (TENSOR_OUTPUT)
T_17                            Tensor file name, current layer, sublayer 1
T_18                            Tensor file name, current layer, sublayer 2
T_1                             Tensor file name, current layer, sublayer 3
T_2                             Tensor file name, current layer, sublayer 4
T_19                            Tensor file name, current layer, sublayer 5
T_20                            Tensor file name, current layer, sublayer 6
T_3                             Tensor file name, current layer, sublayer 7
T_4                             Tensor file name, current layer, sublayer 8
T_21                            Tensor file name, current layer, sublayer 9
T_22                            Tensor file name, current layer, sublayer 10
-------------------------------------------------------------------
--- end geometrical input                                       ---
-------------------------------------------------------------------
