# Data exported on 2025-07-04 11:29:33.299879 ################################################################################ # NOTES: # ################################################################################ # PARAMETERS: # GlobalParameters: # spectroscopy = PED # algorithm = inversion # polarization = None # dichroism = None # spinpol = False # folder = ./calc # MuffintinParameters: # charge_relaxation = True # ionicity = {} # relativistic_mode = non_relativistic # radius_overlapping = 0.0 # interstitial_potential = 0 electron_volt # hydrogen_radius = 0.9 angstrom # TMatrixParameters: # potential = muffin_tin # exchange_correlation = hedin_lundqvist_complex # imaginery_part = 0.0 # lmax_mode = true_ke # lmaxt = 19 # tl_threshold = None # max_tl = None # PEDParameters: # level = 4d # final_state = 2 # spin_orbit = None # SourceParameters: # energy = 1253.6 electron_volt # theta = 0 degree # phi = 0 degree # DetectorParameters: # angular_acceptance = 1 degree # average_sampling = low # rotate = False # ScanParameters: # type = phi # theta = [40.00] degree # phi = [0.00 2.00 4.00 ... 236.00 238.00 240.00] degree # kinetic_energy = 45 electron_volt # ke_array = [45.00] electron_volt # CalculationParameters: # RA_cutoff = 1 # scattering_order = 3 # renormalization_mode = None # renormalization_omega = (1+0j) # RA_cutoff_damping = 0 # spin_flip = False # integrals = all # path_filtering = None # off_cone_events = 1 # scattering_order_cutoff = 2 # distance = 10.0 angstrom # vibrational_damping = debye_waller # temperature = 293.0 kelvin # debye_temperature = 420.0 kelvin # use_debye_model = False # vibration_scaling = 1.2 # basis_functions = spherical # cutoff_factor = 0.01 # mean_free_path = SeahDench ################################################################################ # DATA: # theta phi energy cross_section direct_signal experiment 4.0000000000e+01 0.0000000000e+00 4.5000000000e+01 6.7876293576e-03 4.7320100000e+00 2.2738533528e-01 4.0000000000e+01 2.0000000000e+00 4.5000000000e+01 1.0856578610e-02 4.7320100000e+00 2.1358763229e-01 4.0000000000e+01 4.0000000000e+00 4.5000000000e+01 2.3633597599e-02 4.7320100000e+00 1.9252655923e-01 4.0000000000e+01 6.0000000000e+00 4.5000000000e+01 4.7249053386e-02 4.7320100000e+00 1.8526318916e-01 4.0000000000e+01 8.0000000000e+00 4.5000000000e+01 7.7665096968e-02 4.7320100000e+00 1.8526318916e-01 4.0000000000e+01 1.0000000000e+01 4.5000000000e+01 9.7740307737e-02 4.7320100000e+00 1.8317058254e-01 4.0000000000e+01 1.2000000000e+01 4.5000000000e+01 8.6041430715e-02 4.7320100000e+00 1.6369294730e-01 4.0000000000e+01 1.4000000000e+01 4.5000000000e+01 4.3301913443e-02 4.7320100000e+00 1.2796086961e-01 4.0000000000e+01 1.6000000000e+01 4.5000000000e+01 1.0778827987e-02 4.7320100000e+00 1.0404305099e-01 4.0000000000e+01 1.8000000000e+01 4.5000000000e+01 5.2989641025e-02 4.7320100000e+00 3.0153786335e-02 4.0000000000e+01 2.0000000000e+01 4.5000000000e+01 2.0993445623e-01 4.7320100000e+00 4.1064592241e-03 4.0000000000e+01 2.2000000000e+01 4.5000000000e+01 4.5760128962e-01 4.7320100000e+00 1.9715504505e-02 4.0000000000e+01 2.4000000000e+01 4.5000000000e+01 7.1585257445e-01 4.7320100000e+00 7.0075320338e-02 4.0000000000e+01 2.6000000000e+01 4.5000000000e+01 9.0302164837e-01 4.7320100000e+00 1.9048795536e-01 4.0000000000e+01 2.8000000000e+01 4.5000000000e+01 9.8861730884e-01 4.7320100000e+00 3.1015130221e-01 4.0000000000e+01 3.0000000000e+01 4.5000000000e+01 9.9346117263e-01 4.7320100000e+00 4.0529064956e-01 4.0000000000e+01 3.2000000000e+01 4.5000000000e+01 9.4382258345e-01 4.7320100000e+00 3.6786449270e-01 4.0000000000e+01 3.4000000000e+01 4.5000000000e+01 8.3764114978e-01 4.7320100000e+00 3.0367579371e-01 4.0000000000e+01 3.6000000000e+01 4.5000000000e+01 6.6083364218e-01 4.7320100000e+00 2.2147203400e-01 4.0000000000e+01 3.8000000000e+01 4.5000000000e+01 4.2803272783e-01 4.7320100000e+00 2.2478780294e-01 4.0000000000e+01 4.0000000000e+01 4.5000000000e+01 1.9784423440e-01 4.7320100000e+00 2.8370249036e-01 4.0000000000e+01 4.2000000000e+01 4.5000000000e+01 4.7217953137e-02 4.7320100000e+00 3.4457130591e-01 4.0000000000e+01 4.4000000000e+01 4.5000000000e+01 2.9187583744e-02 4.7320100000e+00 4.1141471158e-01 4.0000000000e+01 4.6000000000e+01 4.5000000000e+01 1.4445547351e-01 4.7320100000e+00 5.6007228568e-01 4.0000000000e+01 4.8000000000e+01 4.5000000000e+01 3.4261330209e-01 4.7320100000e+00 6.9692125814e-01 4.0000000000e+01 5.0000000000e+01 4.5000000000e+01 5.5138149898e-01 4.7320100000e+00 8.1891797387e-01 4.0000000000e+01 5.2000000000e+01 4.5000000000e+01 7.1494289217e-01 4.7320100000e+00 9.0807651650e-01 4.0000000000e+01 5.4000000000e+01 4.5000000000e+01 8.1536559639e-01 4.7320100000e+00 9.5628072250e-01 4.0000000000e+01 5.6000000000e+01 4.5000000000e+01 8.6578687518e-01 4.7320100000e+00 9.8882413059e-01 4.0000000000e+01 5.8000000000e+01 4.5000000000e+01 8.8844340662e-01 4.7320100000e+00 9.8813366684e-01 4.0000000000e+01 6.0000000000e+01 4.5000000000e+01 8.9841881150e-01 4.7320100000e+00 9.8736605630e-01 4.0000000000e+01 6.2000000000e+01 4.5000000000e+01 8.9980536427e-01 4.7320100000e+00 9.9165589987e-01 4.0000000000e+01 6.4000000000e+01 4.5000000000e+01 8.8644521562e-01 4.7320100000e+00 9.8563196795e-01 4.0000000000e+01 6.6000000000e+01 4.5000000000e+01 8.4142242172e-01 4.7320100000e+00 9.6201176450e-01 4.0000000000e+01 6.8000000000e+01 4.5000000000e+01 7.4134441193e-01 4.7320100000e+00 8.9300299850e-01 4.0000000000e+01 7.0000000000e+01 4.5000000000e+01 5.7325015745e-01 4.7320100000e+00 8.0028702462e-01 4.0000000000e+01 7.2000000000e+01 4.5000000000e+01 3.5700235066e-01 4.7320100000e+00 6.7449211537e-01 4.0000000000e+01 7.4000000000e+01 4.5000000000e+01 1.5187547460e-01 4.7320100000e+00 5.3363193855e-01 4.0000000000e+01 7.6000000000e+01 4.5000000000e+01 3.3689344796e-02 4.7320100000e+00 3.9588592039e-01 4.0000000000e+01 7.8000000000e+01 4.5000000000e+01 5.4114433366e-02 4.7320100000e+00 3.3063859604e-01 4.0000000000e+01 8.0000000000e+01 4.5000000000e+01 2.1011069097e-01 4.7320100000e+00 2.8306817232e-01 4.0000000000e+01 8.2000000000e+01 4.5000000000e+01 4.4422040747e-01 4.7320100000e+00 2.1576228155e-01 4.0000000000e+01 8.4000000000e+01 4.5000000000e+01 6.7666366895e-01 4.7320100000e+00 2.2399562412e-01 4.0000000000e+01 8.6000000000e+01 4.5000000000e+01 8.4979098041e-01 4.7320100000e+00 3.1268268118e-01 4.0000000000e+01 8.8000000000e+01 4.5000000000e+01 9.5216781694e-01 4.7320100000e+00 3.8360929489e-01 4.0000000000e+01 9.0000000000e+01 4.5000000000e+01 1.0000000000e+00 4.7320100000e+00 3.9749400232e-01 4.0000000000e+01 9.2000000000e+01 4.5000000000e+01 9.9488919240e-01 4.7320100000e+00 2.8902947605e-01 4.0000000000e+01 9.4000000000e+01 4.5000000000e+01 9.0883480325e-01 4.7320100000e+00 1.6815444247e-01 4.0000000000e+01 9.6000000000e+01 4.5000000000e+01 7.1995003227e-01 4.7320100000e+00 5.8572734281e-02 4.0000000000e+01 9.8000000000e+01 4.5000000000e+01 4.5891268346e-01 4.7320100000e+00 1.8435189273e-02 4.0000000000e+01 1.0000000000e+02 4.5000000000e+01 2.0833279340e-01 4.7320100000e+00 3.9489511991e-03 4.0000000000e+01 1.0200000000e+02 4.5000000000e+01 4.9426070820e-02 4.7320100000e+00 5.4117507287e-02 4.0000000000e+01 1.0400000000e+02 4.5000000000e+01 6.9845976017e-03 4.7320100000e+00 1.1687170461e-01 4.0000000000e+01 1.0600000000e+02 4.5000000000e+01 4.1114529259e-02 4.7320100000e+00 1.4281702653e-01 4.0000000000e+01 1.0800000000e+02 4.5000000000e+01 8.6562359887e-02 4.7320100000e+00 1.7708177232e-01 4.0000000000e+01 1.1000000000e+02 4.5000000000e+01 1.0078813214e-01 4.7320100000e+00 1.8526318916e-01 4.0000000000e+01 1.1200000000e+02 4.5000000000e+01 8.1886955778e-02 4.7320100000e+00 1.8276706198e-01 4.0000000000e+01 1.1400000000e+02 4.5000000000e+01 5.0843723840e-02 4.7320100000e+00 1.8408052890e-01 4.0000000000e+01 1.1600000000e+02 4.5000000000e+01 2.5232668738e-02 4.7320100000e+00 2.0232034394e-01 4.0000000000e+01 1.1800000000e+02 4.5000000000e+01 9.9883633235e-03 4.7320100000e+00 2.2899941752e-01 4.0000000000e+01 1.2000000000e+02 4.5000000000e+01 3.8020054477e-03 4.7320100000e+00 2.3204307259e-01 4.0000000000e+01 1.2200000000e+02 4.5000000000e+01 5.9531060078e-03 4.7320100000e+00 2.1749833154e-01 4.0000000000e+01 1.2400000000e+02 4.5000000000e+01 1.8209195825e-02 4.7320100000e+00 1.9030858908e-01 4.0000000000e+01 1.2600000000e+02 4.5000000000e+01 4.2832818019e-02 4.7320100000e+00 1.8487166921e-01 4.0000000000e+01 1.2800000000e+02 4.5000000000e+01 7.5197810542e-02 4.7320100000e+00 1.8708385335e-01 4.0000000000e+01 1.3000000000e+02 4.5000000000e+01 9.6921334512e-02 4.7320100000e+00 1.8089234146e-01 4.0000000000e+01 1.3200000000e+02 4.5000000000e+01 8.5346858486e-02 4.7320100000e+00 1.6560618764e-01 4.0000000000e+01 1.3400000000e+02 4.5000000000e+01 4.0697267584e-02 4.7320100000e+00 1.3242149688e-01 4.0000000000e+01 1.3600000000e+02 4.5000000000e+01 4.5510031126e-03 4.7320100000e+00 8.6951180163e-02 4.0000000000e+01 1.3800000000e+02 4.5000000000e+01 4.2086412042e-02 4.7320100000e+00 1.8547695005e-02 4.0000000000e+01 1.4000000000e+02 4.5000000000e+01 1.9407073752e-01 4.7320100000e+00 0.0000000000e+00 4.0000000000e+01 1.4200000000e+02 4.5000000000e+01 4.3774637229e-01 4.7320100000e+00 2.9104107854e-02 4.0000000000e+01 1.4400000000e+02 4.5000000000e+01 6.9493506527e-01 4.7320100000e+00 1.0101889691e-01 4.0000000000e+01 1.4600000000e+02 4.5000000000e+01 8.8568844289e-01 4.7320100000e+00 2.3017997767e-01 4.0000000000e+01 1.4800000000e+02 4.5000000000e+01 9.7941163512e-01 4.7320100000e+00 3.5275658009e-01 4.0000000000e+01 1.5000000000e+02 4.5000000000e+01 9.9458337329e-01 4.7320100000e+00 3.9159870195e-01 4.0000000000e+01 1.5200000000e+02 4.5000000000e+01 9.5429040894e-01 4.7320100000e+00 3.4640739946e-01 4.0000000000e+01 1.5400000000e+02 4.5000000000e+01 8.5435753365e-01 4.7320100000e+00 2.6946697934e-01 4.0000000000e+01 1.5600000000e+02 4.5000000000e+01 6.8037496534e-01 4.7320100000e+00 2.1580174510e-01 4.0000000000e+01 1.5800000000e+02 4.5000000000e+01 4.4787987010e-01 4.7320100000e+00 2.2752034216e-01 4.0000000000e+01 1.6000000000e+02 4.5000000000e+01 2.1677910271e-01 4.7320100000e+00 3.0687738540e-01 4.0000000000e+01 1.6200000000e+02 4.5000000000e+01 6.5206855532e-02 4.7320100000e+00 3.5713369596e-01 4.0000000000e+01 1.6400000000e+02 4.5000000000e+01 4.6948417645e-02 4.7320100000e+00 4.7068798155e-01 4.0000000000e+01 1.6600000000e+02 4.5000000000e+01 1.6278129527e-01 4.7320100000e+00 6.4099240856e-01 4.0000000000e+01 1.6800000000e+02 4.5000000000e+01 3.6180215577e-01 4.7320100000e+00 7.7679582775e-01 4.0000000000e+01 1.7000000000e+02 4.5000000000e+01 5.7104203976e-01 4.7320100000e+00 8.6998807589e-01 4.0000000000e+01 1.7200000000e+02 4.5000000000e+01 7.3427947202e-01 4.7320100000e+00 9.4653097575e-01 4.0000000000e+01 1.7400000000e+02 4.5000000000e+01 8.3354887534e-01 4.7320100000e+00 9.8126037022e-01 4.0000000000e+01 1.7600000000e+02 4.5000000000e+01 8.8191494600e-01 4.7320100000e+00 9.9921966024e-01 4.0000000000e+01 1.7800000000e+02 4.5000000000e+01 9.0111416642e-01 4.7320100000e+00 9.9171627794e-01 4.0000000000e+01 1.8000000000e+02 4.5000000000e+01 9.0565221110e-01 4.7320100000e+00 9.9782458916e-01 4.0000000000e+01 1.8200000000e+02 4.5000000000e+01 9.0003084108e-01 4.7320100000e+00 1.0000000000e+00 4.0000000000e+01 1.8400000000e+02 4.5000000000e+01 8.8000746406e-01 4.7320100000e+00 9.8756046621e-01 4.0000000000e+01 1.8600000000e+02 4.5000000000e+01 8.3122154003e-01 4.7320100000e+00 9.4838687031e-01 4.0000000000e+01 1.8800000000e+02 4.5000000000e+01 7.3192881153e-01 4.7320100000e+00 8.7131954373e-01 4.0000000000e+01 1.9000000000e+02 4.5000000000e+01 5.6894018126e-01 4.7320100000e+00 7.7431748719e-01 4.0000000000e+01 1.9200000000e+02 4.5000000000e+01 3.6005795013e-01 4.7320100000e+00 6.4990286255e-01 4.0000000000e+01 1.9400000000e+02 4.5000000000e+01 1.6138178407e-01 4.7320100000e+00 5.1338728208e-01 4.0000000000e+01 1.9600000000e+02 4.5000000000e+01 4.5792525055e-02 4.7320100000e+00 3.8546338936e-01 4.0000000000e+01 1.9800000000e+02 4.5000000000e+01 6.4144263689e-02 4.7320100000e+00 3.1970978921e-01 4.0000000000e+01 2.0000000000e+02 4.5000000000e+01 2.1562061843e-01 4.7320100000e+00 2.6255462716e-01 4.0000000000e+01 2.0200000000e+02 4.5000000000e+01 4.4649331733e-01 4.7320100000e+00 2.1806740599e-01 4.0000000000e+01 2.0400000000e+02 4.5000000000e+01 6.7887956169e-01 4.7320100000e+00 2.3135453751e-01 4.0000000000e+01 2.0600000000e+02 4.5000000000e+01 8.5320941612e-01 4.7320100000e+00 3.2560013933e-01 4.0000000000e+01 2.0800000000e+02 4.5000000000e+01 9.5401309839e-01 4.7320100000e+00 3.9011362629e-01 4.0000000000e+01 2.1000000000e+02 4.5000000000e+01 9.9530645408e-01 4.7320100000e+00 4.1050529024e-01 4.0000000000e+01 2.1200000000e+02 4.5000000000e+01 9.8067897027e-01 4.7320100000e+00 3.0397023728e-01 4.0000000000e+01 2.1400000000e+02 4.5000000000e+01 8.8682619367e-01 4.7320100000e+00 1.5921766214e-01 4.0000000000e+01 2.1600000000e+02 4.5000000000e+01 6.9561927075e-01 4.7320100000e+00 6.3149467465e-02 4.0000000000e+01 2.1800000000e+02 4.5000000000e+01 4.3822842615e-01 4.7320100000e+00 1.7669025237e-02 4.0000000000e+01 2.2000000000e+02 4.5000000000e+01 1.9497264474e-01 4.7320100000e+00 1.0125515895e-02 4.0000000000e+01 2.2200000000e+02 4.5000000000e+01 4.3936876861e-02 4.7320100000e+00 5.6415999395e-02 4.0000000000e+01 2.2400000000e+02 4.5000000000e+01 7.3759424023e-03 4.7320100000e+00 1.2594116670e-01 4.0000000000e+01 2.2600000000e+02 4.5000000000e+01 4.3869492988e-02 4.7320100000e+00 1.5201774530e-01 4.0000000000e+01 2.2800000000e+02 4.5000000000e+01 8.7860795285e-02 4.7320100000e+00 1.7752729502e-01 4.0000000000e+01 2.3000000000e+02 4.5000000000e+01 9.7978742980e-02 4.7320100000e+00 1.8299807375e-01 4.0000000000e+01 2.3200000000e+02 4.5000000000e+01 7.4591355686e-02 4.7320100000e+00 1.8384711701e-01 4.0000000000e+01 2.3400000000e+02 4.5000000000e+01 4.0863135579e-02 4.7320100000e+00 1.8275206122e-01 4.0000000000e+01 2.3600000000e+02 4.5000000000e+01 1.5309097600e-02 4.7320100000e+00 2.0682828790e-01 4.0000000000e+01 2.3800000000e+02 4.5000000000e+01 2.4750614878e-03 4.7320100000e+00 2.2654829264e-01 4.0000000000e+01 2.4000000000e+02 4.5000000000e+01 0.0000000000e+00 4.7320100000e+00 2.4034599563e-01