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Sylvain Tricot 2025-07-04 17:17:59 +02:00
parent 4d4ac05201
commit e5c275c3d9
54 changed files with 3993 additions and 1798 deletions
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**/calc
**/.ipynb_checkpoints
**/*:Zone.Identifier
_build

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msspecbook/Activity01/Activity01.ipynb
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# Data exported on 2025-07-03 17:18:53.490261
################################################################################
# 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 = 0.0 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 = 2p3/2
# final_state = 2
# spin_orbit = None
# SourceParameters:
# energy = 1253.6 electron_volt
# theta = -55.0 degree
# phi = 0.0 degree
# DetectorParameters:
# angular_acceptance = 0.0 degree
# average_sampling = None
# rotate = False
# ScanParameters:
# type = theta
# theta = [-70.00 -69.00 -68.00 ... 68.00 69.00 70.00] degree
# phi = [0.00] degree
# kinetic_energy = 316.39999999999986 electron_volt
# ke_array = [316.40] 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
-7.0000000000e+01 0.0000000000e+00 3.1640000000e+02 1.6760400000e-02 3.4558400000e-02
-6.9000000000e+01 0.0000000000e+00 3.1640000000e+02 2.0208800000e-02 3.6326900000e-02
-6.8000000000e+01 0.0000000000e+00 3.1640000000e+02 2.5146700000e-02 3.8008900000e-02
-6.7000000000e+01 0.0000000000e+00 3.1640000000e+02 3.1090400000e-02 3.9608400000e-02
-6.6000000000e+01 0.0000000000e+00 3.1640000000e+02 3.7059700000e-02 4.1129600000e-02
-6.5000000000e+01 0.0000000000e+00 3.1640000000e+02 4.1600100000e-02 4.2576400000e-02
-6.4000000000e+01 0.0000000000e+00 3.1640000000e+02 4.3156800000e-02 4.3952800000e-02
-6.3000000000e+01 0.0000000000e+00 3.1640000000e+02 4.0828700000e-02 4.5262800000e-02
-6.2000000000e+01 0.0000000000e+00 3.1640000000e+02 3.5043300000e-02 4.6509900000e-02
-6.1000000000e+01 0.0000000000e+00 3.1640000000e+02 2.7554100000e-02 4.7697700000e-02
-6.0000000000e+01 0.0000000000e+00 3.1640000000e+02 2.0646600000e-02 4.8829300000e-02
-5.9000000000e+01 0.0000000000e+00 3.1640000000e+02 1.6104400000e-02 4.9908100000e-02
-5.8000000000e+01 0.0000000000e+00 3.1640000000e+02 1.4639300000e-02 5.0936800000e-02
-5.7000000000e+01 0.0000000000e+00 3.1640000000e+02 1.6055900000e-02 5.1918300000e-02
-5.6000000000e+01 0.0000000000e+00 3.1640000000e+02 1.9862200000e-02 5.2855100000e-02
-5.5000000000e+01 0.0000000000e+00 3.1640000000e+02 2.5815700000e-02 5.3749500000e-02
-5.4000000000e+01 0.0000000000e+00 3.1640000000e+02 3.4052800000e-02 5.4603900000e-02
-5.3000000000e+01 0.0000000000e+00 3.1640000000e+02 4.4825800000e-02 5.5420400000e-02
-5.2000000000e+01 0.0000000000e+00 3.1640000000e+02 5.8239200000e-02 5.6200900000e-02
-5.1000000000e+01 0.0000000000e+00 3.1640000000e+02 7.4350600000e-02 5.6947200000e-02
-5.0000000000e+01 0.0000000000e+00 3.1640000000e+02 9.3401700000e-02 5.7661100000e-02
-4.9000000000e+01 0.0000000000e+00 3.1640000000e+02 1.1542300000e-01 5.8344100000e-02
-4.8000000000e+01 0.0000000000e+00 3.1640000000e+02 1.3900500000e-01 5.8997900000e-02
-4.7000000000e+01 0.0000000000e+00 3.1640000000e+02 1.6039800000e-01 5.9623700000e-02
-4.6000000000e+01 0.0000000000e+00 3.1640000000e+02 1.7444000000e-01 6.0222900000e-02
-4.5000000000e+01 0.0000000000e+00 3.1640000000e+02 1.7719200000e-01 6.0796800000e-02
-4.4000000000e+01 0.0000000000e+00 3.1640000000e+02 1.6813000000e-01 6.1346400000e-02
-4.3000000000e+01 0.0000000000e+00 3.1640000000e+02 1.5010300000e-01 6.1872900000e-02
-4.2000000000e+01 0.0000000000e+00 3.1640000000e+02 1.2752500000e-01 6.2377200000e-02
-4.1000000000e+01 0.0000000000e+00 3.1640000000e+02 1.0459900000e-01 6.2860400000e-02
-4.0000000000e+01 0.0000000000e+00 3.1640000000e+02 8.4260300000e-02 6.3323300000e-02
-3.9000000000e+01 0.0000000000e+00 3.1640000000e+02 6.7429000000e-02 6.3766700000e-02
-3.8000000000e+01 0.0000000000e+00 3.1640000000e+02 5.2935600000e-02 6.4191400000e-02
-3.7000000000e+01 0.0000000000e+00 3.1640000000e+02 3.9230600000e-02 6.4598300000e-02
-3.6000000000e+01 0.0000000000e+00 3.1640000000e+02 2.7100800000e-02 6.4987800000e-02
-3.5000000000e+01 0.0000000000e+00 3.1640000000e+02 2.0278100000e-02 6.5360800000e-02
-3.4000000000e+01 0.0000000000e+00 3.1640000000e+02 2.2352600000e-02 6.5717800000e-02
-3.3000000000e+01 0.0000000000e+00 3.1640000000e+02 3.2964100000e-02 6.6059500000e-02
-3.2000000000e+01 0.0000000000e+00 3.1640000000e+02 4.7633000000e-02 6.6386200000e-02
-3.1000000000e+01 0.0000000000e+00 3.1640000000e+02 6.1373400000e-02 6.6698600000e-02
-3.0000000000e+01 0.0000000000e+00 3.1640000000e+02 7.1851500000e-02 6.6997100000e-02
-2.9000000000e+01 0.0000000000e+00 3.1640000000e+02 7.9101800000e-02 6.7282100000e-02
-2.8000000000e+01 0.0000000000e+00 3.1640000000e+02 8.3411500000e-02 6.7554200000e-02
-2.7000000000e+01 0.0000000000e+00 3.1640000000e+02 8.4463400000e-02 6.7813600000e-02
-2.6000000000e+01 0.0000000000e+00 3.1640000000e+02 8.2101700000e-02 6.8060900000e-02
-2.5000000000e+01 0.0000000000e+00 3.1640000000e+02 7.6907700000e-02 6.8296200000e-02
-2.4000000000e+01 0.0000000000e+00 3.1640000000e+02 6.9818600000e-02 6.8520000000e-02
-2.3000000000e+01 0.0000000000e+00 3.1640000000e+02 6.1665900000e-02 6.8732500000e-02
-2.2000000000e+01 0.0000000000e+00 3.1640000000e+02 5.3215100000e-02 6.8934100000e-02
-2.1000000000e+01 0.0000000000e+00 3.1640000000e+02 4.5291200000e-02 6.9125000000e-02
-2.0000000000e+01 0.0000000000e+00 3.1640000000e+02 3.8678100000e-02 6.9305400000e-02
-1.9000000000e+01 0.0000000000e+00 3.1640000000e+02 3.4035500000e-02 6.9475700000e-02
-1.8000000000e+01 0.0000000000e+00 3.1640000000e+02 3.1886500000e-02 6.9636000000e-02
-1.7000000000e+01 0.0000000000e+00 3.1640000000e+02 3.2478600000e-02 6.9786500000e-02
-1.6000000000e+01 0.0000000000e+00 3.1640000000e+02 3.5725600000e-02 6.9927500000e-02
-1.5000000000e+01 0.0000000000e+00 3.1640000000e+02 4.1561700000e-02 7.0059000000e-02
-1.4000000000e+01 0.0000000000e+00 3.1640000000e+02 5.0280800000e-02 7.0181400000e-02
-1.3000000000e+01 0.0000000000e+00 3.1640000000e+02 6.2111400000e-02 7.0294700000e-02
-1.2000000000e+01 0.0000000000e+00 3.1640000000e+02 7.6376600000e-02 7.0399000000e-02
-1.1000000000e+01 0.0000000000e+00 3.1640000000e+02 9.1502100000e-02 7.0494500000e-02
-1.0000000000e+01 0.0000000000e+00 3.1640000000e+02 1.0611500000e-01 7.0581400000e-02
-9.0000000000e+00 0.0000000000e+00 3.1640000000e+02 1.1982900000e-01 7.0659700000e-02
-8.0000000000e+00 0.0000000000e+00 3.1640000000e+02 1.3263000000e-01 7.0729400000e-02
-7.0000000000e+00 0.0000000000e+00 3.1640000000e+02 1.4376100000e-01 7.0790800000e-02
-6.0000000000e+00 0.0000000000e+00 3.1640000000e+02 1.5170200000e-01 7.0843800000e-02
-5.0000000000e+00 0.0000000000e+00 3.1640000000e+02 1.5530500000e-01 7.0888600000e-02
-4.0000000000e+00 0.0000000000e+00 3.1640000000e+02 1.5461700000e-01 7.0925200000e-02
-3.0000000000e+00 0.0000000000e+00 3.1640000000e+02 1.5051100000e-01 7.0953600000e-02
-2.0000000000e+00 0.0000000000e+00 3.1640000000e+02 1.4395000000e-01 7.0973800000e-02
-1.0000000000e+00 0.0000000000e+00 3.1640000000e+02 1.3584600000e-01 7.0986000000e-02
0.0000000000e+00 0.0000000000e+00 3.1640000000e+02 1.2739100000e-01 7.0990000000e-02
1.0000000000e+00 0.0000000000e+00 3.1640000000e+02 1.2009000000e-01 7.0986000000e-02
2.0000000000e+00 0.0000000000e+00 3.1640000000e+02 1.1532100000e-01 7.0973900000e-02
3.0000000000e+00 0.0000000000e+00 3.1640000000e+02 1.1388700000e-01 7.0953600000e-02
4.0000000000e+00 0.0000000000e+00 3.1640000000e+02 1.1567400000e-01 7.0925200000e-02
5.0000000000e+00 0.0000000000e+00 3.1640000000e+02 1.1927500000e-01 7.0888600000e-02
6.0000000000e+00 0.0000000000e+00 3.1640000000e+02 1.2193600000e-01 7.0843900000e-02
7.0000000000e+00 0.0000000000e+00 3.1640000000e+02 1.2063000000e-01 7.0790800000e-02
8.0000000000e+00 0.0000000000e+00 3.1640000000e+02 1.1411300000e-01 7.0729400000e-02
9.0000000000e+00 0.0000000000e+00 3.1640000000e+02 1.0421700000e-01 7.0659700000e-02
1.0000000000e+01 0.0000000000e+00 3.1640000000e+02 9.4735100000e-02 7.0581500000e-02
1.1000000000e+01 0.0000000000e+00 3.1640000000e+02 8.8433900000e-02 7.0494600000e-02
1.2000000000e+01 0.0000000000e+00 3.1640000000e+02 8.4840400000e-02 7.0399100000e-02
1.3000000000e+01 0.0000000000e+00 3.1640000000e+02 8.0863800000e-02 7.0294800000e-02
1.4000000000e+01 0.0000000000e+00 3.1640000000e+02 7.3613000000e-02 7.0181500000e-02
1.5000000000e+01 0.0000000000e+00 3.1640000000e+02 6.2809600000e-02 7.0059100000e-02
1.6000000000e+01 0.0000000000e+00 3.1640000000e+02 5.0911600000e-02 6.9927600000e-02
1.7000000000e+01 0.0000000000e+00 3.1640000000e+02 4.1320400000e-02 6.9786600000e-02
1.8000000000e+01 0.0000000000e+00 3.1640000000e+02 3.6455600000e-02 6.9636100000e-02
1.9000000000e+01 0.0000000000e+00 3.1640000000e+02 3.7033700000e-02 6.9475800000e-02
2.0000000000e+01 0.0000000000e+00 3.1640000000e+02 4.2492800000e-02 6.9305500000e-02
2.1000000000e+01 0.0000000000e+00 3.1640000000e+02 5.1647100000e-02 6.9125100000e-02
2.2000000000e+01 0.0000000000e+00 3.1640000000e+02 6.2886800000e-02 6.8934200000e-02
2.3000000000e+01 0.0000000000e+00 3.1640000000e+02 7.4073200000e-02 6.8732600000e-02
2.4000000000e+01 0.0000000000e+00 3.1640000000e+02 8.2704900000e-02 6.8520100000e-02
2.5000000000e+01 0.0000000000e+00 3.1640000000e+02 8.6561800000e-02 6.8296300000e-02
2.6000000000e+01 0.0000000000e+00 3.1640000000e+02 8.4438500000e-02 6.8061000000e-02
2.7000000000e+01 0.0000000000e+00 3.1640000000e+02 7.6565400000e-02 6.7813800000e-02
2.8000000000e+01 0.0000000000e+00 3.1640000000e+02 6.4661600000e-02 6.7554300000e-02
2.9000000000e+01 0.0000000000e+00 3.1640000000e+02 5.1546500000e-02 6.7282300000e-02
3.0000000000e+01 0.0000000000e+00 3.1640000000e+02 4.0068000000e-02 6.6997200000e-02
3.1000000000e+01 0.0000000000e+00 3.1640000000e+02 3.1739900000e-02 6.6698700000e-02
3.2000000000e+01 0.0000000000e+00 3.1640000000e+02 2.6399800000e-02 6.6386300000e-02
3.3000000000e+01 0.0000000000e+00 3.1640000000e+02 2.3543900000e-02 6.6059600000e-02
3.4000000000e+01 0.0000000000e+00 3.1640000000e+02 2.3840800000e-02 6.5718000000e-02
3.5000000000e+01 0.0000000000e+00 3.1640000000e+02 2.8693300000e-02 6.5361000000e-02
3.6000000000e+01 0.0000000000e+00 3.1640000000e+02 3.8208100000e-02 6.4988000000e-02
3.7000000000e+01 0.0000000000e+00 3.1640000000e+02 5.0387600000e-02 6.4598400000e-02
3.8000000000e+01 0.0000000000e+00 3.1640000000e+02 6.2968200000e-02 6.4191600000e-02
3.9000000000e+01 0.0000000000e+00 3.1640000000e+02 7.5722400000e-02 6.3766800000e-02
4.0000000000e+01 0.0000000000e+00 3.1640000000e+02 9.0316100000e-02 6.3323400000e-02
4.1000000000e+01 0.0000000000e+00 3.1640000000e+02 1.0803200000e-01 6.2860500000e-02
4.2000000000e+01 0.0000000000e+00 3.1640000000e+02 1.2809400000e-01 6.2377400000e-02
4.3000000000e+01 0.0000000000e+00 3.1640000000e+02 1.4786700000e-01 6.1873000000e-02
4.4000000000e+01 0.0000000000e+00 3.1640000000e+02 1.6367300000e-01 6.1346500000e-02
4.5000000000e+01 0.0000000000e+00 3.1640000000e+02 1.7133700000e-01 6.0796900000e-02
4.6000000000e+01 0.0000000000e+00 3.1640000000e+02 1.6731300000e-01 6.0223000000e-02
4.7000000000e+01 0.0000000000e+00 3.1640000000e+02 1.5088100000e-01 5.9623800000e-02
4.8000000000e+01 0.0000000000e+00 3.1640000000e+02 1.2555800000e-01 5.8998000000e-02
4.9000000000e+01 0.0000000000e+00 3.1640000000e+02 9.7682100000e-02 5.8344200000e-02
5.0000000000e+01 0.0000000000e+00 3.1640000000e+02 7.2951800000e-02 5.7661100000e-02
5.1000000000e+01 0.0000000000e+00 3.1640000000e+02 5.4007700000e-02 5.6947300000e-02
5.2000000000e+01 0.0000000000e+00 3.1640000000e+02 4.0739100000e-02 5.6200900000e-02
5.3000000000e+01 0.0000000000e+00 3.1640000000e+02 3.2023500000e-02 5.5420500000e-02
5.4000000000e+01 0.0000000000e+00 3.1640000000e+02 2.6810600000e-02 5.4604000000e-02
5.5000000000e+01 0.0000000000e+00 3.1640000000e+02 2.4164800000e-02 5.3749600000e-02
5.6000000000e+01 0.0000000000e+00 3.1640000000e+02 2.3246600000e-02 5.2855300000e-02
5.7000000000e+01 0.0000000000e+00 3.1640000000e+02 2.3675500000e-02 5.1918400000e-02
5.8000000000e+01 0.0000000000e+00 3.1640000000e+02 2.5681900000e-02 5.0936900000e-02
5.9000000000e+01 0.0000000000e+00 3.1640000000e+02 2.9598300000e-02 4.9908100000e-02
6.0000000000e+01 0.0000000000e+00 3.1640000000e+02 3.5130400000e-02 4.8829400000e-02
6.1000000000e+01 0.0000000000e+00 3.1640000000e+02 4.1130700000e-02 4.7697700000e-02
6.2000000000e+01 0.0000000000e+00 3.1640000000e+02 4.6016100000e-02 4.6510000000e-02
6.3000000000e+01 0.0000000000e+00 3.1640000000e+02 4.8428800000e-02 4.5262800000e-02
6.4000000000e+01 0.0000000000e+00 3.1640000000e+02 4.7725800000e-02 4.3952900000e-02
6.5000000000e+01 0.0000000000e+00 3.1640000000e+02 4.4133700000e-02 4.2576400000e-02
6.6000000000e+01 0.0000000000e+00 3.1640000000e+02 3.8549700000e-02 4.1129600000e-02
6.7000000000e+01 0.0000000000e+00 3.1640000000e+02 3.2114400000e-02 3.9608500000e-02
6.8000000000e+01 0.0000000000e+00 3.1640000000e+02 2.5826800000e-02 3.8008900000e-02
6.9000000000e+01 0.0000000000e+00 3.1640000000e+02 2.0409500000e-02 3.6326900000e-02
7.0000000000e+01 0.0000000000e+00 3.1640000000e+02 1.6335600000e-02 3.4558400000e-02

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msspecbook/Activity01/Cu2/theta_scan_[0]/theta_scan_[0].txt Normal file
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# Data exported on 2025-07-03 17:31:05.187196
################################################################################
# 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 = 0.0 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 = 2p3/2
# final_state = 2
# spin_orbit = None
# SourceParameters:
# energy = 1253.6 electron_volt
# theta = -55.0 degree
# phi = 0.0 degree
# DetectorParameters:
# angular_acceptance = 0.0 degree
# average_sampling = None
# rotate = False
# ScanParameters:
# type = theta
# theta = [-70.00 -69.00 -68.00 ... 68.00 69.00 70.00] degree
# phi = [0.00] degree
# kinetic_energy = 316.39999999999986 electron_volt
# ke_array = [316.40] 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
-7.0000000000e+01 0.0000000000e+00 3.1640000000e+02 1.4884900000e-02 3.4595300000e-02
-6.9000000000e+01 0.0000000000e+00 3.1640000000e+02 1.8701400000e-02 3.6365700000e-02
-6.8000000000e+01 0.0000000000e+00 3.1640000000e+02 2.3621600000e-02 3.8049500000e-02
-6.7000000000e+01 0.0000000000e+00 3.1640000000e+02 2.9263200000e-02 3.9650700000e-02
-6.6000000000e+01 0.0000000000e+00 3.1640000000e+02 3.4746900000e-02 4.1173500000e-02
-6.5000000000e+01 0.0000000000e+00 3.1640000000e+02 3.8782000000e-02 4.2621900000e-02
-6.4000000000e+01 0.0000000000e+00 3.1640000000e+02 4.0051800000e-02 4.3999800000e-02
-6.3000000000e+01 0.0000000000e+00 3.1640000000e+02 3.7829300000e-02 4.5311100000e-02
-6.2000000000e+01 0.0000000000e+00 3.1640000000e+02 3.2501200000e-02 4.6559600000e-02
-6.1000000000e+01 0.0000000000e+00 3.1640000000e+02 2.5592300000e-02 4.7748600000e-02
-6.0000000000e+01 0.0000000000e+00 3.1640000000e+02 1.9158000000e-02 4.8881500000e-02
-5.9000000000e+01 0.0000000000e+00 3.1640000000e+02 1.4894500000e-02 4.9961400000e-02
-5.8000000000e+01 0.0000000000e+00 3.1640000000e+02 1.3575700000e-02 5.0991300000e-02
-5.7000000000e+01 0.0000000000e+00 3.1640000000e+02 1.5162200000e-02 5.1973800000e-02
-5.6000000000e+01 0.0000000000e+00 3.1640000000e+02 1.9351600000e-02 5.2911500000e-02
-5.5000000000e+01 0.0000000000e+00 3.1640000000e+02 2.5996400000e-02 5.3806900000e-02
-5.4000000000e+01 0.0000000000e+00 3.1640000000e+02 3.5072100000e-02 5.4662300000e-02
-5.3000000000e+01 0.0000000000e+00 3.1640000000e+02 4.6437600000e-02 5.5479600000e-02
-5.2000000000e+01 0.0000000000e+00 3.1640000000e+02 5.9850800000e-02 5.6260900000e-02
-5.1000000000e+01 0.0000000000e+00 3.1640000000e+02 7.5305200000e-02 5.7008000000e-02
-5.0000000000e+01 0.0000000000e+00 3.1640000000e+02 9.3174100000e-02 5.7722700000e-02
-4.9000000000e+01 0.0000000000e+00 3.1640000000e+02 1.1362800000e-01 5.8406400000e-02
-4.8000000000e+01 0.0000000000e+00 3.1640000000e+02 1.3553800000e-01 5.9060900000e-02
-4.7000000000e+01 0.0000000000e+00 3.1640000000e+02 1.5581900000e-01 5.9687400000e-02
-4.6000000000e+01 0.0000000000e+00 3.1640000000e+02 1.7011200000e-01 6.0287300000e-02
-4.5000000000e+01 0.0000000000e+00 3.1640000000e+02 1.7466500000e-01 6.0861700000e-02
-4.4000000000e+01 0.0000000000e+00 3.1640000000e+02 1.6825800000e-01 6.1411900000e-02
-4.3000000000e+01 0.0000000000e+00 3.1640000000e+02 1.5292800000e-01 6.1939000000e-02
-4.2000000000e+01 0.0000000000e+00 3.1640000000e+02 1.3295000000e-01 6.2443900000e-02
-4.1000000000e+01 0.0000000000e+00 3.1640000000e+02 1.1262900000e-01 6.2927600000e-02
-4.0000000000e+01 0.0000000000e+00 3.1640000000e+02 9.4173900000e-02 6.3390900000e-02
-3.9000000000e+01 0.0000000000e+00 3.1640000000e+02 7.7119700000e-02 6.3834800000e-02
-3.8000000000e+01 0.0000000000e+00 3.1640000000e+02 5.9922400000e-02 6.4260000000e-02
-3.7000000000e+01 0.0000000000e+00 3.1640000000e+02 4.2622200000e-02 6.4667300000e-02
-3.6000000000e+01 0.0000000000e+00 3.1640000000e+02 2.8146000000e-02 6.5057300000e-02
-3.5000000000e+01 0.0000000000e+00 3.1640000000e+02 2.0695600000e-02 6.5430700000e-02
-3.4000000000e+01 0.0000000000e+00 3.1640000000e+02 2.2492000000e-02 6.5788100000e-02
-3.3000000000e+01 0.0000000000e+00 3.1640000000e+02 3.1984800000e-02 6.6130000000e-02
-3.2000000000e+01 0.0000000000e+00 3.1640000000e+02 4.5134500000e-02 6.6457100000e-02
-3.1000000000e+01 0.0000000000e+00 3.1640000000e+02 5.8169800000e-02 6.6769800000e-02
-3.0000000000e+01 0.0000000000e+00 3.1640000000e+02 6.9077500000e-02 6.7068700000e-02
-2.9000000000e+01 0.0000000000e+00 3.1640000000e+02 7.7083800000e-02 6.7354000000e-02
-2.8000000000e+01 0.0000000000e+00 3.1640000000e+02 8.1642500000e-02 6.7626400000e-02
-2.7000000000e+01 0.0000000000e+00 3.1640000000e+02 8.2265500000e-02 6.7886100000e-02
-2.6000000000e+01 0.0000000000e+00 3.1640000000e+02 7.8917800000e-02 6.8133600000e-02
-2.5000000000e+01 0.0000000000e+00 3.1640000000e+02 7.2148400000e-02 6.8369200000e-02
-2.4000000000e+01 0.0000000000e+00 3.1640000000e+02 6.2888700000e-02 6.8593200000e-02
-2.3000000000e+01 0.0000000000e+00 3.1640000000e+02 5.2304700000e-02 6.8805900000e-02
-2.2000000000e+01 0.0000000000e+00 3.1640000000e+02 4.1706800000e-02 6.9007700000e-02
-2.1000000000e+01 0.0000000000e+00 3.1640000000e+02 3.2328400000e-02 6.9198800000e-02
-2.0000000000e+01 0.0000000000e+00 3.1640000000e+02 2.5089300000e-02 6.9379500000e-02
-1.9000000000e+01 0.0000000000e+00 3.1640000000e+02 2.0551700000e-02 6.9549900000e-02
-1.8000000000e+01 0.0000000000e+00 3.1640000000e+02 1.8965500000e-02 6.9710400000e-02
-1.7000000000e+01 0.0000000000e+00 3.1640000000e+02 2.0312300000e-02 6.9861100000e-02
-1.6000000000e+01 0.0000000000e+00 3.1640000000e+02 2.4534700000e-02 7.0002200000e-02
-1.5000000000e+01 0.0000000000e+00 3.1640000000e+02 3.1907900000e-02 7.0133900000e-02
-1.4000000000e+01 0.0000000000e+00 3.1640000000e+02 4.2942200000e-02 7.0256400000e-02
-1.3000000000e+01 0.0000000000e+00 3.1640000000e+02 5.7530800000e-02 7.0369800000e-02
-1.2000000000e+01 0.0000000000e+00 3.1640000000e+02 7.4226700000e-02 7.0474200000e-02
-1.1000000000e+01 0.0000000000e+00 3.1640000000e+02 9.0752700000e-02 7.0569900000e-02
-1.0000000000e+01 0.0000000000e+00 3.1640000000e+02 1.0539500000e-01 7.0656800000e-02
-9.0000000000e+00 0.0000000000e+00 3.1640000000e+02 1.1768500000e-01 7.0735100000e-02
-8.0000000000e+00 0.0000000000e+00 3.1640000000e+02 1.2768900000e-01 7.0805000000e-02
-7.0000000000e+00 0.0000000000e+00 3.1640000000e+02 1.3502600000e-01 7.0866400000e-02
-6.0000000000e+00 0.0000000000e+00 3.1640000000e+02 1.3901200000e-01 7.0919500000e-02
-5.0000000000e+00 0.0000000000e+00 3.1640000000e+02 1.3958800000e-01 7.0964400000e-02
-4.0000000000e+00 0.0000000000e+00 3.1640000000e+02 1.3765400000e-01 7.1001000000e-02
-3.0000000000e+00 0.0000000000e+00 3.1640000000e+02 1.3429700000e-01 7.1029400000e-02
-2.0000000000e+00 0.0000000000e+00 3.1640000000e+02 1.2998600000e-01 7.1049600000e-02
-1.0000000000e+00 0.0000000000e+00 3.1640000000e+02 1.2469100000e-01 7.1061800000e-02
0.0000000000e+00 0.0000000000e+00 3.1640000000e+02 1.1862100000e-01 7.1065900000e-02
1.0000000000e+00 0.0000000000e+00 3.1640000000e+02 1.1266700000e-01 7.1061900000e-02
2.0000000000e+00 0.0000000000e+00 3.1640000000e+02 1.0822700000e-01 7.1049700000e-02
3.0000000000e+00 0.0000000000e+00 3.1640000000e+02 1.0673400000e-01 7.1029400000e-02
4.0000000000e+00 0.0000000000e+00 3.1640000000e+02 1.0899000000e-01 7.1001000000e-02
5.0000000000e+00 0.0000000000e+00 3.1640000000e+02 1.1431500000e-01 7.0964400000e-02
6.0000000000e+00 0.0000000000e+00 3.1640000000e+02 1.2010700000e-01 7.0919600000e-02
7.0000000000e+00 0.0000000000e+00 3.1640000000e+02 1.2277900000e-01 7.0866500000e-02
8.0000000000e+00 0.0000000000e+00 3.1640000000e+02 1.1998700000e-01 7.0805000000e-02
9.0000000000e+00 0.0000000000e+00 3.1640000000e+02 1.1229000000e-01 7.0735200000e-02
1.0000000000e+01 0.0000000000e+00 3.1640000000e+02 1.0244600000e-01 7.0656900000e-02
1.1000000000e+01 0.0000000000e+00 3.1640000000e+02 9.2809000000e-02 7.0569900000e-02
1.2000000000e+01 0.0000000000e+00 3.1640000000e+02 8.3429200000e-02 7.0474300000e-02
1.3000000000e+01 0.0000000000e+00 3.1640000000e+02 7.2723000000e-02 7.0369900000e-02
1.4000000000e+01 0.0000000000e+00 3.1640000000e+02 5.9779700000e-02 7.0256500000e-02
1.5000000000e+01 0.0000000000e+00 3.1640000000e+02 4.5768300000e-02 7.0134000000e-02
1.6000000000e+01 0.0000000000e+00 3.1640000000e+02 3.3243000000e-02 7.0002300000e-02
1.7000000000e+01 0.0000000000e+00 3.1640000000e+02 2.4474200000e-02 6.9861200000e-02
1.8000000000e+01 0.0000000000e+00 3.1640000000e+02 2.0517200000e-02 6.9710500000e-02
1.9000000000e+01 0.0000000000e+00 3.1640000000e+02 2.1424200000e-02 6.9550100000e-02
2.0000000000e+01 0.0000000000e+00 3.1640000000e+02 2.6791000000e-02 6.9379600000e-02
2.1000000000e+01 0.0000000000e+00 3.1640000000e+02 3.5923200000e-02 6.9199000000e-02
2.2000000000e+01 0.0000000000e+00 3.1640000000e+02 4.7624000000e-02 6.9007900000e-02
2.3000000000e+01 0.0000000000e+00 3.1640000000e+02 5.9992500000e-02 6.8806100000e-02
2.4000000000e+01 0.0000000000e+00 3.1640000000e+02 7.0568300000e-02 6.8593300000e-02
2.5000000000e+01 0.0000000000e+00 3.1640000000e+02 7.6929400000e-02 6.8369300000e-02
2.6000000000e+01 0.0000000000e+00 3.1640000000e+02 7.7519500000e-02 6.8133700000e-02
2.7000000000e+01 0.0000000000e+00 3.1640000000e+02 7.2253600000e-02 6.7886300000e-02
2.8000000000e+01 0.0000000000e+00 3.1640000000e+02 6.2580200000e-02 6.7626500000e-02
2.9000000000e+01 0.0000000000e+00 3.1640000000e+02 5.0979000000e-02 6.7354200000e-02
3.0000000000e+01 0.0000000000e+00 3.1640000000e+02 4.0040700000e-02 6.7068800000e-02
3.1000000000e+01 0.0000000000e+00 3.1640000000e+02 3.1470300000e-02 6.6770000000e-02
3.2000000000e+01 0.0000000000e+00 3.1640000000e+02 2.5727300000e-02 6.6457300000e-02
3.3000000000e+01 0.0000000000e+00 3.1640000000e+02 2.2798400000e-02 6.6130200000e-02
3.4000000000e+01 0.0000000000e+00 3.1640000000e+02 2.3367900000e-02 6.5788200000e-02
3.5000000000e+01 0.0000000000e+00 3.1640000000e+02 2.8807900000e-02 6.5430800000e-02
3.6000000000e+01 0.0000000000e+00 3.1640000000e+02 3.9636800000e-02 6.5057400000e-02
3.7000000000e+01 0.0000000000e+00 3.1640000000e+02 5.4290100000e-02 6.4667400000e-02
3.8000000000e+01 0.0000000000e+00 3.1640000000e+02 7.0062800000e-02 6.4260200000e-02
3.9000000000e+01 0.0000000000e+00 3.1640000000e+02 8.5450600000e-02 6.3835000000e-02
4.0000000000e+01 0.0000000000e+00 3.1640000000e+02 1.0118500000e-01 6.3391100000e-02
4.1000000000e+01 0.0000000000e+00 3.1640000000e+02 1.1875300000e-01 6.2927700000e-02
4.2000000000e+01 0.0000000000e+00 3.1640000000e+02 1.3807200000e-01 6.2444000000e-02
4.3000000000e+01 0.0000000000e+00 3.1640000000e+02 1.5658700000e-01 6.1939100000e-02
4.4000000000e+01 0.0000000000e+00 3.1640000000e+02 1.7015800000e-01 6.1412000000e-02
4.5000000000e+01 0.0000000000e+00 3.1640000000e+02 1.7465700000e-01 6.0861900000e-02
4.6000000000e+01 0.0000000000e+00 3.1640000000e+02 1.6755200000e-01 6.0287400000e-02
4.7000000000e+01 0.0000000000e+00 3.1640000000e+02 1.4926400000e-01 5.9687500000e-02
4.8000000000e+01 0.0000000000e+00 3.1640000000e+02 1.2360700000e-01 5.9061000000e-02
4.9000000000e+01 0.0000000000e+00 3.1640000000e+02 9.6406500000e-02 5.8406600000e-02
5.0000000000e+01 0.0000000000e+00 3.1640000000e+02 7.2744100000e-02 5.7722800000e-02
5.1000000000e+01 0.0000000000e+00 3.1640000000e+02 5.4865200000e-02 5.7008100000e-02
5.2000000000e+01 0.0000000000e+00 3.1640000000e+02 4.2290900000e-02 5.6261000000e-02
5.3000000000e+01 0.0000000000e+00 3.1640000000e+02 3.3519100000e-02 5.5479700000e-02
5.4000000000e+01 0.0000000000e+00 3.1640000000e+02 2.7436500000e-02 5.4662300000e-02
5.5000000000e+01 0.0000000000e+00 3.1640000000e+02 2.3505400000e-02 5.3807000000e-02
5.6000000000e+01 0.0000000000e+00 3.1640000000e+02 2.1404000000e-02 5.2911800000e-02
5.7000000000e+01 0.0000000000e+00 3.1640000000e+02 2.1001000000e-02 5.1973800000e-02
5.8000000000e+01 0.0000000000e+00 3.1640000000e+02 2.2522100000e-02 5.0991300000e-02
5.9000000000e+01 0.0000000000e+00 3.1640000000e+02 2.6249500000e-02 4.9961500000e-02
6.0000000000e+01 0.0000000000e+00 3.1640000000e+02 3.1802200000e-02 4.8881600000e-02
6.1000000000e+01 0.0000000000e+00 3.1640000000e+02 3.7829600000e-02 4.7748700000e-02
6.2000000000e+01 0.0000000000e+00 3.1640000000e+02 4.2616800000e-02 4.6559700000e-02
6.3000000000e+01 0.0000000000e+00 3.1640000000e+02 4.5045400000e-02 4.5311200000e-02
6.4000000000e+01 0.0000000000e+00 3.1640000000e+02 4.4961000000e-02 4.3999900000e-02
6.5000000000e+01 0.0000000000e+00 3.1640000000e+02 4.2731100000e-02 4.2621900000e-02
6.6000000000e+01 0.0000000000e+00 3.1640000000e+02 3.8678300000e-02 4.1173500000e-02
6.7000000000e+01 0.0000000000e+00 3.1640000000e+02 3.3068800000e-02 3.9650800000e-02
6.8000000000e+01 0.0000000000e+00 3.1640000000e+02 2.6521300000e-02 3.8049500000e-02
6.9000000000e+01 0.0000000000e+00 3.1640000000e+02 2.0146700000e-02 3.6365700000e-02
7.0000000000e+01 0.0000000000e+00 3.1640000000e+02 1.5068400000e-02 3.4595300000e-02

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# Data exported on 2025-07-03 17:57:01.969155
################################################################################
# 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 = 0.0 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 = 2p3/2
# final_state = 2
# spin_orbit = None
# SourceParameters:
# energy = 1253.6 electron_volt
# theta = -55.0 degree
# phi = 0.0 degree
# DetectorParameters:
# angular_acceptance = 0.0 degree
# average_sampling = None
# rotate = False
# ScanParameters:
# type = theta
# theta = [-70.00 -69.00 -68.00 ... 68.00 69.00 70.00] degree
# phi = [0.00] degree
# kinetic_energy = 316.39999999999986 electron_volt
# ke_array = [316.40] 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 cs2
-7.0000000000e+01 0.0000000000e+00 3.1640000000e+02 1.6760400000e-02 3.4558400000e-02 1.4884900000e-02
-6.9000000000e+01 0.0000000000e+00 3.1640000000e+02 2.0208800000e-02 3.6326900000e-02 1.8701400000e-02
-6.8000000000e+01 0.0000000000e+00 3.1640000000e+02 2.5146700000e-02 3.8008900000e-02 2.3621600000e-02
-6.7000000000e+01 0.0000000000e+00 3.1640000000e+02 3.1090400000e-02 3.9608400000e-02 2.9263200000e-02
-6.6000000000e+01 0.0000000000e+00 3.1640000000e+02 3.7059700000e-02 4.1129600000e-02 3.4746900000e-02
-6.5000000000e+01 0.0000000000e+00 3.1640000000e+02 4.1600100000e-02 4.2576400000e-02 3.8782000000e-02
-6.4000000000e+01 0.0000000000e+00 3.1640000000e+02 4.3156800000e-02 4.3952800000e-02 4.0051800000e-02
-6.3000000000e+01 0.0000000000e+00 3.1640000000e+02 4.0828700000e-02 4.5262800000e-02 3.7829300000e-02
-6.2000000000e+01 0.0000000000e+00 3.1640000000e+02 3.5043300000e-02 4.6509900000e-02 3.2501200000e-02
-6.1000000000e+01 0.0000000000e+00 3.1640000000e+02 2.7554100000e-02 4.7697700000e-02 2.5592300000e-02
-6.0000000000e+01 0.0000000000e+00 3.1640000000e+02 2.0646600000e-02 4.8829300000e-02 1.9158000000e-02
-5.9000000000e+01 0.0000000000e+00 3.1640000000e+02 1.6104400000e-02 4.9908100000e-02 1.4894500000e-02
-5.8000000000e+01 0.0000000000e+00 3.1640000000e+02 1.4639300000e-02 5.0936800000e-02 1.3575700000e-02
-5.7000000000e+01 0.0000000000e+00 3.1640000000e+02 1.6055900000e-02 5.1918300000e-02 1.5162200000e-02
-5.6000000000e+01 0.0000000000e+00 3.1640000000e+02 1.9862200000e-02 5.2855100000e-02 1.9351600000e-02
-5.5000000000e+01 0.0000000000e+00 3.1640000000e+02 2.5815700000e-02 5.3749500000e-02 2.5996400000e-02
-5.4000000000e+01 0.0000000000e+00 3.1640000000e+02 3.4052800000e-02 5.4603900000e-02 3.5072100000e-02
-5.3000000000e+01 0.0000000000e+00 3.1640000000e+02 4.4825800000e-02 5.5420400000e-02 4.6437600000e-02
-5.2000000000e+01 0.0000000000e+00 3.1640000000e+02 5.8239200000e-02 5.6200900000e-02 5.9850800000e-02
-5.1000000000e+01 0.0000000000e+00 3.1640000000e+02 7.4350600000e-02 5.6947200000e-02 7.5305200000e-02
-5.0000000000e+01 0.0000000000e+00 3.1640000000e+02 9.3401700000e-02 5.7661100000e-02 9.3174100000e-02
-4.9000000000e+01 0.0000000000e+00 3.1640000000e+02 1.1542300000e-01 5.8344100000e-02 1.1362800000e-01
-4.8000000000e+01 0.0000000000e+00 3.1640000000e+02 1.3900500000e-01 5.8997900000e-02 1.3553800000e-01
-4.7000000000e+01 0.0000000000e+00 3.1640000000e+02 1.6039800000e-01 5.9623700000e-02 1.5581900000e-01
-4.6000000000e+01 0.0000000000e+00 3.1640000000e+02 1.7444000000e-01 6.0222900000e-02 1.7011200000e-01
-4.5000000000e+01 0.0000000000e+00 3.1640000000e+02 1.7719200000e-01 6.0796800000e-02 1.7466500000e-01
-4.4000000000e+01 0.0000000000e+00 3.1640000000e+02 1.6813000000e-01 6.1346400000e-02 1.6825800000e-01
-4.3000000000e+01 0.0000000000e+00 3.1640000000e+02 1.5010300000e-01 6.1872900000e-02 1.5292800000e-01
-4.2000000000e+01 0.0000000000e+00 3.1640000000e+02 1.2752500000e-01 6.2377200000e-02 1.3295000000e-01
-4.1000000000e+01 0.0000000000e+00 3.1640000000e+02 1.0459900000e-01 6.2860400000e-02 1.1262900000e-01
-4.0000000000e+01 0.0000000000e+00 3.1640000000e+02 8.4260300000e-02 6.3323300000e-02 9.4173900000e-02
-3.9000000000e+01 0.0000000000e+00 3.1640000000e+02 6.7429000000e-02 6.3766700000e-02 7.7119700000e-02
-3.8000000000e+01 0.0000000000e+00 3.1640000000e+02 5.2935600000e-02 6.4191400000e-02 5.9922400000e-02
-3.7000000000e+01 0.0000000000e+00 3.1640000000e+02 3.9230600000e-02 6.4598300000e-02 4.2622200000e-02
-3.6000000000e+01 0.0000000000e+00 3.1640000000e+02 2.7100800000e-02 6.4987800000e-02 2.8146000000e-02
-3.5000000000e+01 0.0000000000e+00 3.1640000000e+02 2.0278100000e-02 6.5360800000e-02 2.0695600000e-02
-3.4000000000e+01 0.0000000000e+00 3.1640000000e+02 2.2352600000e-02 6.5717800000e-02 2.2492000000e-02
-3.3000000000e+01 0.0000000000e+00 3.1640000000e+02 3.2964100000e-02 6.6059500000e-02 3.1984800000e-02
-3.2000000000e+01 0.0000000000e+00 3.1640000000e+02 4.7633000000e-02 6.6386200000e-02 4.5134500000e-02
-3.1000000000e+01 0.0000000000e+00 3.1640000000e+02 6.1373400000e-02 6.6698600000e-02 5.8169800000e-02
-3.0000000000e+01 0.0000000000e+00 3.1640000000e+02 7.1851500000e-02 6.6997100000e-02 6.9077500000e-02
-2.9000000000e+01 0.0000000000e+00 3.1640000000e+02 7.9101800000e-02 6.7282100000e-02 7.7083800000e-02
-2.8000000000e+01 0.0000000000e+00 3.1640000000e+02 8.3411500000e-02 6.7554200000e-02 8.1642500000e-02
-2.7000000000e+01 0.0000000000e+00 3.1640000000e+02 8.4463400000e-02 6.7813600000e-02 8.2265500000e-02
-2.6000000000e+01 0.0000000000e+00 3.1640000000e+02 8.2101700000e-02 6.8060900000e-02 7.8917800000e-02
-2.5000000000e+01 0.0000000000e+00 3.1640000000e+02 7.6907700000e-02 6.8296200000e-02 7.2148400000e-02
-2.4000000000e+01 0.0000000000e+00 3.1640000000e+02 6.9818600000e-02 6.8520000000e-02 6.2888700000e-02
-2.3000000000e+01 0.0000000000e+00 3.1640000000e+02 6.1665900000e-02 6.8732500000e-02 5.2304700000e-02
-2.2000000000e+01 0.0000000000e+00 3.1640000000e+02 5.3215100000e-02 6.8934100000e-02 4.1706800000e-02
-2.1000000000e+01 0.0000000000e+00 3.1640000000e+02 4.5291200000e-02 6.9125000000e-02 3.2328400000e-02
-2.0000000000e+01 0.0000000000e+00 3.1640000000e+02 3.8678100000e-02 6.9305400000e-02 2.5089300000e-02
-1.9000000000e+01 0.0000000000e+00 3.1640000000e+02 3.4035500000e-02 6.9475700000e-02 2.0551700000e-02
-1.8000000000e+01 0.0000000000e+00 3.1640000000e+02 3.1886500000e-02 6.9636000000e-02 1.8965500000e-02
-1.7000000000e+01 0.0000000000e+00 3.1640000000e+02 3.2478600000e-02 6.9786500000e-02 2.0312300000e-02
-1.6000000000e+01 0.0000000000e+00 3.1640000000e+02 3.5725600000e-02 6.9927500000e-02 2.4534700000e-02
-1.5000000000e+01 0.0000000000e+00 3.1640000000e+02 4.1561700000e-02 7.0059000000e-02 3.1907900000e-02
-1.4000000000e+01 0.0000000000e+00 3.1640000000e+02 5.0280800000e-02 7.0181400000e-02 4.2942200000e-02
-1.3000000000e+01 0.0000000000e+00 3.1640000000e+02 6.2111400000e-02 7.0294700000e-02 5.7530800000e-02
-1.2000000000e+01 0.0000000000e+00 3.1640000000e+02 7.6376600000e-02 7.0399000000e-02 7.4226700000e-02
-1.1000000000e+01 0.0000000000e+00 3.1640000000e+02 9.1502100000e-02 7.0494500000e-02 9.0752700000e-02
-1.0000000000e+01 0.0000000000e+00 3.1640000000e+02 1.0611500000e-01 7.0581400000e-02 1.0539500000e-01
-9.0000000000e+00 0.0000000000e+00 3.1640000000e+02 1.1982900000e-01 7.0659700000e-02 1.1768500000e-01
-8.0000000000e+00 0.0000000000e+00 3.1640000000e+02 1.3263000000e-01 7.0729400000e-02 1.2768900000e-01
-7.0000000000e+00 0.0000000000e+00 3.1640000000e+02 1.4376100000e-01 7.0790800000e-02 1.3502600000e-01
-6.0000000000e+00 0.0000000000e+00 3.1640000000e+02 1.5170200000e-01 7.0843800000e-02 1.3901200000e-01
-5.0000000000e+00 0.0000000000e+00 3.1640000000e+02 1.5530500000e-01 7.0888600000e-02 1.3958800000e-01
-4.0000000000e+00 0.0000000000e+00 3.1640000000e+02 1.5461700000e-01 7.0925200000e-02 1.3765400000e-01
-3.0000000000e+00 0.0000000000e+00 3.1640000000e+02 1.5051100000e-01 7.0953600000e-02 1.3429700000e-01
-2.0000000000e+00 0.0000000000e+00 3.1640000000e+02 1.4395000000e-01 7.0973800000e-02 1.2998600000e-01
-1.0000000000e+00 0.0000000000e+00 3.1640000000e+02 1.3584600000e-01 7.0986000000e-02 1.2469100000e-01
0.0000000000e+00 0.0000000000e+00 3.1640000000e+02 1.2739100000e-01 7.0990000000e-02 1.1862100000e-01
1.0000000000e+00 0.0000000000e+00 3.1640000000e+02 1.2009000000e-01 7.0986000000e-02 1.1266700000e-01
2.0000000000e+00 0.0000000000e+00 3.1640000000e+02 1.1532100000e-01 7.0973900000e-02 1.0822700000e-01
3.0000000000e+00 0.0000000000e+00 3.1640000000e+02 1.1388700000e-01 7.0953600000e-02 1.0673400000e-01
4.0000000000e+00 0.0000000000e+00 3.1640000000e+02 1.1567400000e-01 7.0925200000e-02 1.0899000000e-01
5.0000000000e+00 0.0000000000e+00 3.1640000000e+02 1.1927500000e-01 7.0888600000e-02 1.1431500000e-01
6.0000000000e+00 0.0000000000e+00 3.1640000000e+02 1.2193600000e-01 7.0843900000e-02 1.2010700000e-01
7.0000000000e+00 0.0000000000e+00 3.1640000000e+02 1.2063000000e-01 7.0790800000e-02 1.2277900000e-01
8.0000000000e+00 0.0000000000e+00 3.1640000000e+02 1.1411300000e-01 7.0729400000e-02 1.1998700000e-01
9.0000000000e+00 0.0000000000e+00 3.1640000000e+02 1.0421700000e-01 7.0659700000e-02 1.1229000000e-01
1.0000000000e+01 0.0000000000e+00 3.1640000000e+02 9.4735100000e-02 7.0581500000e-02 1.0244600000e-01
1.1000000000e+01 0.0000000000e+00 3.1640000000e+02 8.8433900000e-02 7.0494600000e-02 9.2809000000e-02
1.2000000000e+01 0.0000000000e+00 3.1640000000e+02 8.4840400000e-02 7.0399100000e-02 8.3429200000e-02
1.3000000000e+01 0.0000000000e+00 3.1640000000e+02 8.0863800000e-02 7.0294800000e-02 7.2723000000e-02
1.4000000000e+01 0.0000000000e+00 3.1640000000e+02 7.3613000000e-02 7.0181500000e-02 5.9779700000e-02
1.5000000000e+01 0.0000000000e+00 3.1640000000e+02 6.2809600000e-02 7.0059100000e-02 4.5768300000e-02
1.6000000000e+01 0.0000000000e+00 3.1640000000e+02 5.0911600000e-02 6.9927600000e-02 3.3243000000e-02
1.7000000000e+01 0.0000000000e+00 3.1640000000e+02 4.1320400000e-02 6.9786600000e-02 2.4474200000e-02
1.8000000000e+01 0.0000000000e+00 3.1640000000e+02 3.6455600000e-02 6.9636100000e-02 2.0517200000e-02
1.9000000000e+01 0.0000000000e+00 3.1640000000e+02 3.7033700000e-02 6.9475800000e-02 2.1424200000e-02
2.0000000000e+01 0.0000000000e+00 3.1640000000e+02 4.2492800000e-02 6.9305500000e-02 2.6791000000e-02
2.1000000000e+01 0.0000000000e+00 3.1640000000e+02 5.1647100000e-02 6.9125100000e-02 3.5923200000e-02
2.2000000000e+01 0.0000000000e+00 3.1640000000e+02 6.2886800000e-02 6.8934200000e-02 4.7624000000e-02
2.3000000000e+01 0.0000000000e+00 3.1640000000e+02 7.4073200000e-02 6.8732600000e-02 5.9992500000e-02
2.4000000000e+01 0.0000000000e+00 3.1640000000e+02 8.2704900000e-02 6.8520100000e-02 7.0568300000e-02
2.5000000000e+01 0.0000000000e+00 3.1640000000e+02 8.6561800000e-02 6.8296300000e-02 7.6929400000e-02
2.6000000000e+01 0.0000000000e+00 3.1640000000e+02 8.4438500000e-02 6.8061000000e-02 7.7519500000e-02
2.7000000000e+01 0.0000000000e+00 3.1640000000e+02 7.6565400000e-02 6.7813800000e-02 7.2253600000e-02
2.8000000000e+01 0.0000000000e+00 3.1640000000e+02 6.4661600000e-02 6.7554300000e-02 6.2580200000e-02
2.9000000000e+01 0.0000000000e+00 3.1640000000e+02 5.1546500000e-02 6.7282300000e-02 5.0979000000e-02
3.0000000000e+01 0.0000000000e+00 3.1640000000e+02 4.0068000000e-02 6.6997200000e-02 4.0040700000e-02
3.1000000000e+01 0.0000000000e+00 3.1640000000e+02 3.1739900000e-02 6.6698700000e-02 3.1470300000e-02
3.2000000000e+01 0.0000000000e+00 3.1640000000e+02 2.6399800000e-02 6.6386300000e-02 2.5727300000e-02
3.3000000000e+01 0.0000000000e+00 3.1640000000e+02 2.3543900000e-02 6.6059600000e-02 2.2798400000e-02
3.4000000000e+01 0.0000000000e+00 3.1640000000e+02 2.3840800000e-02 6.5718000000e-02 2.3367900000e-02
3.5000000000e+01 0.0000000000e+00 3.1640000000e+02 2.8693300000e-02 6.5361000000e-02 2.8807900000e-02
3.6000000000e+01 0.0000000000e+00 3.1640000000e+02 3.8208100000e-02 6.4988000000e-02 3.9636800000e-02
3.7000000000e+01 0.0000000000e+00 3.1640000000e+02 5.0387600000e-02 6.4598400000e-02 5.4290100000e-02
3.8000000000e+01 0.0000000000e+00 3.1640000000e+02 6.2968200000e-02 6.4191600000e-02 7.0062800000e-02
3.9000000000e+01 0.0000000000e+00 3.1640000000e+02 7.5722400000e-02 6.3766800000e-02 8.5450600000e-02
4.0000000000e+01 0.0000000000e+00 3.1640000000e+02 9.0316100000e-02 6.3323400000e-02 1.0118500000e-01
4.1000000000e+01 0.0000000000e+00 3.1640000000e+02 1.0803200000e-01 6.2860500000e-02 1.1875300000e-01
4.2000000000e+01 0.0000000000e+00 3.1640000000e+02 1.2809400000e-01 6.2377400000e-02 1.3807200000e-01
4.3000000000e+01 0.0000000000e+00 3.1640000000e+02 1.4786700000e-01 6.1873000000e-02 1.5658700000e-01
4.4000000000e+01 0.0000000000e+00 3.1640000000e+02 1.6367300000e-01 6.1346500000e-02 1.7015800000e-01
4.5000000000e+01 0.0000000000e+00 3.1640000000e+02 1.7133700000e-01 6.0796900000e-02 1.7465700000e-01
4.6000000000e+01 0.0000000000e+00 3.1640000000e+02 1.6731300000e-01 6.0223000000e-02 1.6755200000e-01
4.7000000000e+01 0.0000000000e+00 3.1640000000e+02 1.5088100000e-01 5.9623800000e-02 1.4926400000e-01
4.8000000000e+01 0.0000000000e+00 3.1640000000e+02 1.2555800000e-01 5.8998000000e-02 1.2360700000e-01
4.9000000000e+01 0.0000000000e+00 3.1640000000e+02 9.7682100000e-02 5.8344200000e-02 9.6406500000e-02
5.0000000000e+01 0.0000000000e+00 3.1640000000e+02 7.2951800000e-02 5.7661100000e-02 7.2744100000e-02
5.1000000000e+01 0.0000000000e+00 3.1640000000e+02 5.4007700000e-02 5.6947300000e-02 5.4865200000e-02
5.2000000000e+01 0.0000000000e+00 3.1640000000e+02 4.0739100000e-02 5.6200900000e-02 4.2290900000e-02
5.3000000000e+01 0.0000000000e+00 3.1640000000e+02 3.2023500000e-02 5.5420500000e-02 3.3519100000e-02
5.4000000000e+01 0.0000000000e+00 3.1640000000e+02 2.6810600000e-02 5.4604000000e-02 2.7436500000e-02
5.5000000000e+01 0.0000000000e+00 3.1640000000e+02 2.4164800000e-02 5.3749600000e-02 2.3505400000e-02
5.6000000000e+01 0.0000000000e+00 3.1640000000e+02 2.3246600000e-02 5.2855300000e-02 2.1404000000e-02
5.7000000000e+01 0.0000000000e+00 3.1640000000e+02 2.3675500000e-02 5.1918400000e-02 2.1001000000e-02
5.8000000000e+01 0.0000000000e+00 3.1640000000e+02 2.5681900000e-02 5.0936900000e-02 2.2522100000e-02
5.9000000000e+01 0.0000000000e+00 3.1640000000e+02 2.9598300000e-02 4.9908100000e-02 2.6249500000e-02
6.0000000000e+01 0.0000000000e+00 3.1640000000e+02 3.5130400000e-02 4.8829400000e-02 3.1802200000e-02
6.1000000000e+01 0.0000000000e+00 3.1640000000e+02 4.1130700000e-02 4.7697700000e-02 3.7829600000e-02
6.2000000000e+01 0.0000000000e+00 3.1640000000e+02 4.6016100000e-02 4.6510000000e-02 4.2616800000e-02
6.3000000000e+01 0.0000000000e+00 3.1640000000e+02 4.8428800000e-02 4.5262800000e-02 4.5045400000e-02
6.4000000000e+01 0.0000000000e+00 3.1640000000e+02 4.7725800000e-02 4.3952900000e-02 4.4961000000e-02
6.5000000000e+01 0.0000000000e+00 3.1640000000e+02 4.4133700000e-02 4.2576400000e-02 4.2731100000e-02
6.6000000000e+01 0.0000000000e+00 3.1640000000e+02 3.8549700000e-02 4.1129600000e-02 3.8678300000e-02
6.7000000000e+01 0.0000000000e+00 3.1640000000e+02 3.2114400000e-02 3.9608500000e-02 3.3068800000e-02
6.8000000000e+01 0.0000000000e+00 3.1640000000e+02 2.5826800000e-02 3.8008900000e-02 2.6521300000e-02
6.9000000000e+01 0.0000000000e+00 3.1640000000e+02 2.0409500000e-02 3.6326900000e-02 2.0146700000e-02
7.0000000000e+01 0.0000000000e+00 3.1640000000e+02 1.6335600000e-02 3.4558400000e-02 1.5068400000e-02

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# Data exported on 2025-07-03 17:57:02.077608
################################################################################
# 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 = 0.0 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 = 2p3/2
# final_state = 2
# spin_orbit = None
# SourceParameters:
# energy = 1253.6 electron_volt
# theta = -55.0 degree
# phi = 0.0 degree
# DetectorParameters:
# angular_acceptance = 0.0 degree
# average_sampling = None
# rotate = False
# ScanParameters:
# type = theta
# theta = [-70.00 -69.00 -68.00 ... 68.00 69.00 70.00] degree
# phi = [0.00] degree
# kinetic_energy = 316.39999999999986 electron_volt
# ke_array = [316.40] 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
-7.0000000000e+01 0.0000000000e+00 3.1640000000e+02 1.4884900000e-02 3.4595300000e-02
-6.9000000000e+01 0.0000000000e+00 3.1640000000e+02 1.8701400000e-02 3.6365700000e-02
-6.8000000000e+01 0.0000000000e+00 3.1640000000e+02 2.3621600000e-02 3.8049500000e-02
-6.7000000000e+01 0.0000000000e+00 3.1640000000e+02 2.9263200000e-02 3.9650700000e-02
-6.6000000000e+01 0.0000000000e+00 3.1640000000e+02 3.4746900000e-02 4.1173500000e-02
-6.5000000000e+01 0.0000000000e+00 3.1640000000e+02 3.8782000000e-02 4.2621900000e-02
-6.4000000000e+01 0.0000000000e+00 3.1640000000e+02 4.0051800000e-02 4.3999800000e-02
-6.3000000000e+01 0.0000000000e+00 3.1640000000e+02 3.7829300000e-02 4.5311100000e-02
-6.2000000000e+01 0.0000000000e+00 3.1640000000e+02 3.2501200000e-02 4.6559600000e-02
-6.1000000000e+01 0.0000000000e+00 3.1640000000e+02 2.5592300000e-02 4.7748600000e-02
-6.0000000000e+01 0.0000000000e+00 3.1640000000e+02 1.9158000000e-02 4.8881500000e-02
-5.9000000000e+01 0.0000000000e+00 3.1640000000e+02 1.4894500000e-02 4.9961400000e-02
-5.8000000000e+01 0.0000000000e+00 3.1640000000e+02 1.3575700000e-02 5.0991300000e-02
-5.7000000000e+01 0.0000000000e+00 3.1640000000e+02 1.5162200000e-02 5.1973800000e-02
-5.6000000000e+01 0.0000000000e+00 3.1640000000e+02 1.9351600000e-02 5.2911500000e-02
-5.5000000000e+01 0.0000000000e+00 3.1640000000e+02 2.5996400000e-02 5.3806900000e-02
-5.4000000000e+01 0.0000000000e+00 3.1640000000e+02 3.5072100000e-02 5.4662300000e-02
-5.3000000000e+01 0.0000000000e+00 3.1640000000e+02 4.6437600000e-02 5.5479600000e-02
-5.2000000000e+01 0.0000000000e+00 3.1640000000e+02 5.9850800000e-02 5.6260900000e-02
-5.1000000000e+01 0.0000000000e+00 3.1640000000e+02 7.5305200000e-02 5.7008000000e-02
-5.0000000000e+01 0.0000000000e+00 3.1640000000e+02 9.3174100000e-02 5.7722700000e-02
-4.9000000000e+01 0.0000000000e+00 3.1640000000e+02 1.1362800000e-01 5.8406400000e-02
-4.8000000000e+01 0.0000000000e+00 3.1640000000e+02 1.3553800000e-01 5.9060900000e-02
-4.7000000000e+01 0.0000000000e+00 3.1640000000e+02 1.5581900000e-01 5.9687400000e-02
-4.6000000000e+01 0.0000000000e+00 3.1640000000e+02 1.7011200000e-01 6.0287300000e-02
-4.5000000000e+01 0.0000000000e+00 3.1640000000e+02 1.7466500000e-01 6.0861700000e-02
-4.4000000000e+01 0.0000000000e+00 3.1640000000e+02 1.6825800000e-01 6.1411900000e-02
-4.3000000000e+01 0.0000000000e+00 3.1640000000e+02 1.5292800000e-01 6.1939000000e-02
-4.2000000000e+01 0.0000000000e+00 3.1640000000e+02 1.3295000000e-01 6.2443900000e-02
-4.1000000000e+01 0.0000000000e+00 3.1640000000e+02 1.1262900000e-01 6.2927600000e-02
-4.0000000000e+01 0.0000000000e+00 3.1640000000e+02 9.4173900000e-02 6.3390900000e-02
-3.9000000000e+01 0.0000000000e+00 3.1640000000e+02 7.7119700000e-02 6.3834800000e-02
-3.8000000000e+01 0.0000000000e+00 3.1640000000e+02 5.9922400000e-02 6.4260000000e-02
-3.7000000000e+01 0.0000000000e+00 3.1640000000e+02 4.2622200000e-02 6.4667300000e-02
-3.6000000000e+01 0.0000000000e+00 3.1640000000e+02 2.8146000000e-02 6.5057300000e-02
-3.5000000000e+01 0.0000000000e+00 3.1640000000e+02 2.0695600000e-02 6.5430700000e-02
-3.4000000000e+01 0.0000000000e+00 3.1640000000e+02 2.2492000000e-02 6.5788100000e-02
-3.3000000000e+01 0.0000000000e+00 3.1640000000e+02 3.1984800000e-02 6.6130000000e-02
-3.2000000000e+01 0.0000000000e+00 3.1640000000e+02 4.5134500000e-02 6.6457100000e-02
-3.1000000000e+01 0.0000000000e+00 3.1640000000e+02 5.8169800000e-02 6.6769800000e-02
-3.0000000000e+01 0.0000000000e+00 3.1640000000e+02 6.9077500000e-02 6.7068700000e-02
-2.9000000000e+01 0.0000000000e+00 3.1640000000e+02 7.7083800000e-02 6.7354000000e-02
-2.8000000000e+01 0.0000000000e+00 3.1640000000e+02 8.1642500000e-02 6.7626400000e-02
-2.7000000000e+01 0.0000000000e+00 3.1640000000e+02 8.2265500000e-02 6.7886100000e-02
-2.6000000000e+01 0.0000000000e+00 3.1640000000e+02 7.8917800000e-02 6.8133600000e-02
-2.5000000000e+01 0.0000000000e+00 3.1640000000e+02 7.2148400000e-02 6.8369200000e-02
-2.4000000000e+01 0.0000000000e+00 3.1640000000e+02 6.2888700000e-02 6.8593200000e-02
-2.3000000000e+01 0.0000000000e+00 3.1640000000e+02 5.2304700000e-02 6.8805900000e-02
-2.2000000000e+01 0.0000000000e+00 3.1640000000e+02 4.1706800000e-02 6.9007700000e-02
-2.1000000000e+01 0.0000000000e+00 3.1640000000e+02 3.2328400000e-02 6.9198800000e-02
-2.0000000000e+01 0.0000000000e+00 3.1640000000e+02 2.5089300000e-02 6.9379500000e-02
-1.9000000000e+01 0.0000000000e+00 3.1640000000e+02 2.0551700000e-02 6.9549900000e-02
-1.8000000000e+01 0.0000000000e+00 3.1640000000e+02 1.8965500000e-02 6.9710400000e-02
-1.7000000000e+01 0.0000000000e+00 3.1640000000e+02 2.0312300000e-02 6.9861100000e-02
-1.6000000000e+01 0.0000000000e+00 3.1640000000e+02 2.4534700000e-02 7.0002200000e-02
-1.5000000000e+01 0.0000000000e+00 3.1640000000e+02 3.1907900000e-02 7.0133900000e-02
-1.4000000000e+01 0.0000000000e+00 3.1640000000e+02 4.2942200000e-02 7.0256400000e-02
-1.3000000000e+01 0.0000000000e+00 3.1640000000e+02 5.7530800000e-02 7.0369800000e-02
-1.2000000000e+01 0.0000000000e+00 3.1640000000e+02 7.4226700000e-02 7.0474200000e-02
-1.1000000000e+01 0.0000000000e+00 3.1640000000e+02 9.0752700000e-02 7.0569900000e-02
-1.0000000000e+01 0.0000000000e+00 3.1640000000e+02 1.0539500000e-01 7.0656800000e-02
-9.0000000000e+00 0.0000000000e+00 3.1640000000e+02 1.1768500000e-01 7.0735100000e-02
-8.0000000000e+00 0.0000000000e+00 3.1640000000e+02 1.2768900000e-01 7.0805000000e-02
-7.0000000000e+00 0.0000000000e+00 3.1640000000e+02 1.3502600000e-01 7.0866400000e-02
-6.0000000000e+00 0.0000000000e+00 3.1640000000e+02 1.3901200000e-01 7.0919500000e-02
-5.0000000000e+00 0.0000000000e+00 3.1640000000e+02 1.3958800000e-01 7.0964400000e-02
-4.0000000000e+00 0.0000000000e+00 3.1640000000e+02 1.3765400000e-01 7.1001000000e-02
-3.0000000000e+00 0.0000000000e+00 3.1640000000e+02 1.3429700000e-01 7.1029400000e-02
-2.0000000000e+00 0.0000000000e+00 3.1640000000e+02 1.2998600000e-01 7.1049600000e-02
-1.0000000000e+00 0.0000000000e+00 3.1640000000e+02 1.2469100000e-01 7.1061800000e-02
0.0000000000e+00 0.0000000000e+00 3.1640000000e+02 1.1862100000e-01 7.1065900000e-02
1.0000000000e+00 0.0000000000e+00 3.1640000000e+02 1.1266700000e-01 7.1061900000e-02
2.0000000000e+00 0.0000000000e+00 3.1640000000e+02 1.0822700000e-01 7.1049700000e-02
3.0000000000e+00 0.0000000000e+00 3.1640000000e+02 1.0673400000e-01 7.1029400000e-02
4.0000000000e+00 0.0000000000e+00 3.1640000000e+02 1.0899000000e-01 7.1001000000e-02
5.0000000000e+00 0.0000000000e+00 3.1640000000e+02 1.1431500000e-01 7.0964400000e-02
6.0000000000e+00 0.0000000000e+00 3.1640000000e+02 1.2010700000e-01 7.0919600000e-02
7.0000000000e+00 0.0000000000e+00 3.1640000000e+02 1.2277900000e-01 7.0866500000e-02
8.0000000000e+00 0.0000000000e+00 3.1640000000e+02 1.1998700000e-01 7.0805000000e-02
9.0000000000e+00 0.0000000000e+00 3.1640000000e+02 1.1229000000e-01 7.0735200000e-02
1.0000000000e+01 0.0000000000e+00 3.1640000000e+02 1.0244600000e-01 7.0656900000e-02
1.1000000000e+01 0.0000000000e+00 3.1640000000e+02 9.2809000000e-02 7.0569900000e-02
1.2000000000e+01 0.0000000000e+00 3.1640000000e+02 8.3429200000e-02 7.0474300000e-02
1.3000000000e+01 0.0000000000e+00 3.1640000000e+02 7.2723000000e-02 7.0369900000e-02
1.4000000000e+01 0.0000000000e+00 3.1640000000e+02 5.9779700000e-02 7.0256500000e-02
1.5000000000e+01 0.0000000000e+00 3.1640000000e+02 4.5768300000e-02 7.0134000000e-02
1.6000000000e+01 0.0000000000e+00 3.1640000000e+02 3.3243000000e-02 7.0002300000e-02
1.7000000000e+01 0.0000000000e+00 3.1640000000e+02 2.4474200000e-02 6.9861200000e-02
1.8000000000e+01 0.0000000000e+00 3.1640000000e+02 2.0517200000e-02 6.9710500000e-02
1.9000000000e+01 0.0000000000e+00 3.1640000000e+02 2.1424200000e-02 6.9550100000e-02
2.0000000000e+01 0.0000000000e+00 3.1640000000e+02 2.6791000000e-02 6.9379600000e-02
2.1000000000e+01 0.0000000000e+00 3.1640000000e+02 3.5923200000e-02 6.9199000000e-02
2.2000000000e+01 0.0000000000e+00 3.1640000000e+02 4.7624000000e-02 6.9007900000e-02
2.3000000000e+01 0.0000000000e+00 3.1640000000e+02 5.9992500000e-02 6.8806100000e-02
2.4000000000e+01 0.0000000000e+00 3.1640000000e+02 7.0568300000e-02 6.8593300000e-02
2.5000000000e+01 0.0000000000e+00 3.1640000000e+02 7.6929400000e-02 6.8369300000e-02
2.6000000000e+01 0.0000000000e+00 3.1640000000e+02 7.7519500000e-02 6.8133700000e-02
2.7000000000e+01 0.0000000000e+00 3.1640000000e+02 7.2253600000e-02 6.7886300000e-02
2.8000000000e+01 0.0000000000e+00 3.1640000000e+02 6.2580200000e-02 6.7626500000e-02
2.9000000000e+01 0.0000000000e+00 3.1640000000e+02 5.0979000000e-02 6.7354200000e-02
3.0000000000e+01 0.0000000000e+00 3.1640000000e+02 4.0040700000e-02 6.7068800000e-02
3.1000000000e+01 0.0000000000e+00 3.1640000000e+02 3.1470300000e-02 6.6770000000e-02
3.2000000000e+01 0.0000000000e+00 3.1640000000e+02 2.5727300000e-02 6.6457300000e-02
3.3000000000e+01 0.0000000000e+00 3.1640000000e+02 2.2798400000e-02 6.6130200000e-02
3.4000000000e+01 0.0000000000e+00 3.1640000000e+02 2.3367900000e-02 6.5788200000e-02
3.5000000000e+01 0.0000000000e+00 3.1640000000e+02 2.8807900000e-02 6.5430800000e-02
3.6000000000e+01 0.0000000000e+00 3.1640000000e+02 3.9636800000e-02 6.5057400000e-02
3.7000000000e+01 0.0000000000e+00 3.1640000000e+02 5.4290100000e-02 6.4667400000e-02
3.8000000000e+01 0.0000000000e+00 3.1640000000e+02 7.0062800000e-02 6.4260200000e-02
3.9000000000e+01 0.0000000000e+00 3.1640000000e+02 8.5450600000e-02 6.3835000000e-02
4.0000000000e+01 0.0000000000e+00 3.1640000000e+02 1.0118500000e-01 6.3391100000e-02
4.1000000000e+01 0.0000000000e+00 3.1640000000e+02 1.1875300000e-01 6.2927700000e-02
4.2000000000e+01 0.0000000000e+00 3.1640000000e+02 1.3807200000e-01 6.2444000000e-02
4.3000000000e+01 0.0000000000e+00 3.1640000000e+02 1.5658700000e-01 6.1939100000e-02
4.4000000000e+01 0.0000000000e+00 3.1640000000e+02 1.7015800000e-01 6.1412000000e-02
4.5000000000e+01 0.0000000000e+00 3.1640000000e+02 1.7465700000e-01 6.0861900000e-02
4.6000000000e+01 0.0000000000e+00 3.1640000000e+02 1.6755200000e-01 6.0287400000e-02
4.7000000000e+01 0.0000000000e+00 3.1640000000e+02 1.4926400000e-01 5.9687500000e-02
4.8000000000e+01 0.0000000000e+00 3.1640000000e+02 1.2360700000e-01 5.9061000000e-02
4.9000000000e+01 0.0000000000e+00 3.1640000000e+02 9.6406500000e-02 5.8406600000e-02
5.0000000000e+01 0.0000000000e+00 3.1640000000e+02 7.2744100000e-02 5.7722800000e-02
5.1000000000e+01 0.0000000000e+00 3.1640000000e+02 5.4865200000e-02 5.7008100000e-02
5.2000000000e+01 0.0000000000e+00 3.1640000000e+02 4.2290900000e-02 5.6261000000e-02
5.3000000000e+01 0.0000000000e+00 3.1640000000e+02 3.3519100000e-02 5.5479700000e-02
5.4000000000e+01 0.0000000000e+00 3.1640000000e+02 2.7436500000e-02 5.4662300000e-02
5.5000000000e+01 0.0000000000e+00 3.1640000000e+02 2.3505400000e-02 5.3807000000e-02
5.6000000000e+01 0.0000000000e+00 3.1640000000e+02 2.1404000000e-02 5.2911800000e-02
5.7000000000e+01 0.0000000000e+00 3.1640000000e+02 2.1001000000e-02 5.1973800000e-02
5.8000000000e+01 0.0000000000e+00 3.1640000000e+02 2.2522100000e-02 5.0991300000e-02
5.9000000000e+01 0.0000000000e+00 3.1640000000e+02 2.6249500000e-02 4.9961500000e-02
6.0000000000e+01 0.0000000000e+00 3.1640000000e+02 3.1802200000e-02 4.8881600000e-02
6.1000000000e+01 0.0000000000e+00 3.1640000000e+02 3.7829600000e-02 4.7748700000e-02
6.2000000000e+01 0.0000000000e+00 3.1640000000e+02 4.2616800000e-02 4.6559700000e-02
6.3000000000e+01 0.0000000000e+00 3.1640000000e+02 4.5045400000e-02 4.5311200000e-02
6.4000000000e+01 0.0000000000e+00 3.1640000000e+02 4.4961000000e-02 4.3999900000e-02
6.5000000000e+01 0.0000000000e+00 3.1640000000e+02 4.2731100000e-02 4.2621900000e-02
6.6000000000e+01 0.0000000000e+00 3.1640000000e+02 3.8678300000e-02 4.1173500000e-02
6.7000000000e+01 0.0000000000e+00 3.1640000000e+02 3.3068800000e-02 3.9650800000e-02
6.8000000000e+01 0.0000000000e+00 3.1640000000e+02 2.6521300000e-02 3.8049500000e-02
6.9000000000e+01 0.0000000000e+00 3.1640000000e+02 2.0146700000e-02 3.6365700000e-02
7.0000000000e+01 0.0000000000e+00 3.1640000000e+02 1.5068400000e-02 3.4595300000e-02

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# Data exported on 2025-07-03 18:01:04.055793
################################################################################
# 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 = 0.0 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 = 2p3/2
# final_state = 2
# spin_orbit = None
# SourceParameters:
# energy = 1253.6 electron_volt
# theta = -55.0 degree
# phi = 0.0 degree
# DetectorParameters:
# angular_acceptance = 0.0 degree
# average_sampling = None
# rotate = False
# ScanParameters:
# type = theta
# theta = [-70.00 -69.00 -68.00 ... 68.00 69.00 70.00] degree
# phi = [0.00] degree
# kinetic_energy = 316.39999999999986 electron_volt
# ke_array = [316.40] 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
-7.0000000000e+01 0.0000000000e+00 3.1640000000e+02 1.9893800000e-02 3.4092400000e-02
-6.9000000000e+01 0.0000000000e+00 3.1640000000e+02 2.3917700000e-02 3.5842000000e-02
-6.8000000000e+01 0.0000000000e+00 3.1640000000e+02 2.9026000000e-02 3.7506200000e-02
-6.7000000000e+01 0.0000000000e+00 3.1640000000e+02 3.4548100000e-02 3.9089100000e-02
-6.6000000000e+01 0.0000000000e+00 3.1640000000e+02 3.9323600000e-02 4.0594500000e-02
-6.5000000000e+01 0.0000000000e+00 3.1640000000e+02 4.1936600000e-02 4.2026600000e-02
-6.4000000000e+01 0.0000000000e+00 3.1640000000e+02 4.1254700000e-02 4.3389100000e-02
-6.3000000000e+01 0.0000000000e+00 3.1640000000e+02 3.7020500000e-02 4.4685900000e-02
-6.2000000000e+01 0.0000000000e+00 3.1640000000e+02 3.0135100000e-02 4.5920600000e-02
-6.1000000000e+01 0.0000000000e+00 3.1640000000e+02 2.2422100000e-02 4.7096600000e-02
-6.0000000000e+01 0.0000000000e+00 3.1640000000e+02 1.5965400000e-02 4.8217200000e-02
-5.9000000000e+01 0.0000000000e+00 3.1640000000e+02 1.2388600000e-02 4.9285400000e-02
-5.8000000000e+01 0.0000000000e+00 3.1640000000e+02 1.2461700000e-02 5.0304100000e-02
-5.7000000000e+01 0.0000000000e+00 3.1640000000e+02 1.6178300000e-02 5.1276100000e-02
-5.6000000000e+01 0.0000000000e+00 3.1640000000e+02 2.3120200000e-02 5.2203900000e-02
-5.5000000000e+01 0.0000000000e+00 3.1640000000e+02 3.2773400000e-02 5.3089800000e-02
-5.4000000000e+01 0.0000000000e+00 3.1640000000e+02 4.4609300000e-02 5.3936100000e-02
-5.3000000000e+01 0.0000000000e+00 3.1640000000e+02 5.8017100000e-02 5.4744800000e-02
-5.2000000000e+01 0.0000000000e+00 3.1640000000e+02 7.2342900000e-02 5.5517900000e-02
-5.1000000000e+01 0.0000000000e+00 3.1640000000e+02 8.7113400000e-02 5.6257200000e-02
-5.0000000000e+01 0.0000000000e+00 3.1640000000e+02 1.0221800000e-01 5.6964400000e-02
-4.9000000000e+01 0.0000000000e+00 3.1640000000e+02 1.1768700000e-01 5.7641100000e-02
-4.8000000000e+01 0.0000000000e+00 3.1640000000e+02 1.3299600000e-01 5.8288800000e-02
-4.7000000000e+01 0.0000000000e+00 3.1640000000e+02 1.4639400000e-01 5.8908900000e-02
-4.6000000000e+01 0.0000000000e+00 3.1640000000e+02 1.5500100000e-01 5.9502500000e-02
-4.5000000000e+01 0.0000000000e+00 3.1640000000e+02 1.5601400000e-01 6.0071100000e-02
-4.4000000000e+01 0.0000000000e+00 3.1640000000e+02 1.4843000000e-01 6.0615700000e-02
-4.3000000000e+01 0.0000000000e+00 3.1640000000e+02 1.3399300000e-01 6.1137300000e-02
-4.2000000000e+01 0.0000000000e+00 3.1640000000e+02 1.1643700000e-01 6.1637100000e-02
-4.1000000000e+01 0.0000000000e+00 3.1640000000e+02 9.9315200000e-02 6.2115900000e-02
-4.0000000000e+01 0.0000000000e+00 3.1640000000e+02 8.4039300000e-02 6.2574500000e-02
-3.9000000000e+01 0.0000000000e+00 3.1640000000e+02 6.9714600000e-02 6.3013900000e-02
-3.8000000000e+01 0.0000000000e+00 3.1640000000e+02 5.4980600000e-02 6.3434800000e-02
-3.7000000000e+01 0.0000000000e+00 3.1640000000e+02 4.0244400000e-02 6.3838000000e-02
-3.6000000000e+01 0.0000000000e+00 3.1640000000e+02 2.8251700000e-02 6.4224000000e-02
-3.5000000000e+01 0.0000000000e+00 3.1640000000e+02 2.2347200000e-02 6.4593700000e-02
-3.4000000000e+01 0.0000000000e+00 3.1640000000e+02 2.3892000000e-02 6.4947500000e-02
-3.3000000000e+01 0.0000000000e+00 3.1640000000e+02 3.1126800000e-02 6.5286000000e-02
-3.2000000000e+01 0.0000000000e+00 3.1640000000e+02 4.0449600000e-02 6.5609800000e-02
-3.1000000000e+01 0.0000000000e+00 3.1640000000e+02 4.8856500000e-02 6.5919400000e-02
-3.0000000000e+01 0.0000000000e+00 3.1640000000e+02 5.5358700000e-02 6.6215200000e-02
-2.9000000000e+01 0.0000000000e+00 3.1640000000e+02 6.0396200000e-02 6.6497800000e-02
-2.8000000000e+01 0.0000000000e+00 3.1640000000e+02 6.4276000000e-02 6.6767400000e-02
-2.7000000000e+01 0.0000000000e+00 3.1640000000e+02 6.6384200000e-02 6.7024600000e-02
-2.6000000000e+01 0.0000000000e+00 3.1640000000e+02 6.5765900000e-02 6.7269600000e-02
-2.5000000000e+01 0.0000000000e+00 3.1640000000e+02 6.2119000000e-02 6.7502800000e-02
-2.4000000000e+01 0.0000000000e+00 3.1640000000e+02 5.6049700000e-02 6.7724600000e-02
-2.3000000000e+01 0.0000000000e+00 3.1640000000e+02 4.8538800000e-02 6.7935300000e-02
-2.2000000000e+01 0.0000000000e+00 3.1640000000e+02 4.0454800000e-02 6.8135000000e-02
-2.1000000000e+01 0.0000000000e+00 3.1640000000e+02 3.2597200000e-02 6.8324300000e-02
-2.0000000000e+01 0.0000000000e+00 3.1640000000e+02 2.5878600000e-02 6.8503100000e-02
-1.9000000000e+01 0.0000000000e+00 3.1640000000e+02 2.1165000000e-02 6.8671900000e-02
-1.8000000000e+01 0.0000000000e+00 3.1640000000e+02 1.8990900000e-02 6.8830700000e-02
-1.7000000000e+01 0.0000000000e+00 3.1640000000e+02 1.9675700000e-02 6.8980000000e-02
-1.6000000000e+01 0.0000000000e+00 3.1640000000e+02 2.3707500000e-02 6.9119700000e-02
-1.5000000000e+01 0.0000000000e+00 3.1640000000e+02 3.1630900000e-02 6.9250100000e-02
-1.4000000000e+01 0.0000000000e+00 3.1640000000e+02 4.3208800000e-02 6.9371300000e-02
-1.3000000000e+01 0.0000000000e+00 3.1640000000e+02 5.6791300000e-02 6.9483600000e-02
-1.2000000000e+01 0.0000000000e+00 3.1640000000e+02 6.9942200000e-02 6.9587000000e-02
-1.1000000000e+01 0.0000000000e+00 3.1640000000e+02 8.0998600000e-02 6.9681800000e-02
-1.0000000000e+01 0.0000000000e+00 3.1640000000e+02 9.0021500000e-02 6.9767800000e-02
-9.0000000000e+00 0.0000000000e+00 3.1640000000e+02 9.8169700000e-02 6.9845400000e-02
-8.0000000000e+00 0.0000000000e+00 3.1640000000e+02 1.0628000000e-01 6.9914600000e-02
-7.0000000000e+00 0.0000000000e+00 3.1640000000e+02 1.1422600000e-01 6.9975400000e-02
-6.0000000000e+00 0.0000000000e+00 3.1640000000e+02 1.2145700000e-01 7.0028000000e-02
-5.0000000000e+00 0.0000000000e+00 3.1640000000e+02 1.2769000000e-01 7.0072400000e-02
-4.0000000000e+00 0.0000000000e+00 3.1640000000e+02 1.3278200000e-01 7.0108600000e-02
-3.0000000000e+00 0.0000000000e+00 3.1640000000e+02 1.3611900000e-01 7.0136800000e-02
-2.0000000000e+00 0.0000000000e+00 3.1640000000e+02 1.3661000000e-01 7.0156800000e-02
-1.0000000000e+00 0.0000000000e+00 3.1640000000e+02 1.3350700000e-01 7.0168900000e-02
0.0000000000e+00 0.0000000000e+00 3.1640000000e+02 1.2725300000e-01 7.0172900000e-02
1.0000000000e+00 0.0000000000e+00 3.1640000000e+02 1.1949600000e-01 7.0168900000e-02
2.0000000000e+00 0.0000000000e+00 3.1640000000e+02 1.1234000000e-01 7.0156900000e-02
3.0000000000e+00 0.0000000000e+00 3.1640000000e+02 1.0742600000e-01 7.0136800000e-02
4.0000000000e+00 0.0000000000e+00 3.1640000000e+02 1.0527600000e-01 7.0108600000e-02
5.0000000000e+00 0.0000000000e+00 3.1640000000e+02 1.0501300000e-01 7.0072400000e-02
6.0000000000e+00 0.0000000000e+00 3.1640000000e+02 1.0478000000e-01 7.0028000000e-02
7.0000000000e+00 0.0000000000e+00 3.1640000000e+02 1.0286800000e-01 6.9975500000e-02
8.0000000000e+00 0.0000000000e+00 3.1640000000e+02 9.8913900000e-02 6.9914600000e-02
9.0000000000e+00 0.0000000000e+00 3.1640000000e+02 9.3978800000e-02 6.9845400000e-02
1.0000000000e+01 0.0000000000e+00 3.1640000000e+02 8.9236300000e-02 6.9767900000e-02
1.1000000000e+01 0.0000000000e+00 3.1640000000e+02 8.4494900000e-02 6.9681800000e-02
1.2000000000e+01 0.0000000000e+00 3.1640000000e+02 7.8135200000e-02 6.9587100000e-02
1.3000000000e+01 0.0000000000e+00 3.1640000000e+02 6.8642200000e-02 6.9483700000e-02
1.4000000000e+01 0.0000000000e+00 3.1640000000e+02 5.6216200000e-02 6.9371500000e-02
1.5000000000e+01 0.0000000000e+00 3.1640000000e+02 4.2962200000e-02 6.9250200000e-02
1.6000000000e+01 0.0000000000e+00 3.1640000000e+02 3.1662100000e-02 6.9119800000e-02
1.7000000000e+01 0.0000000000e+00 3.1640000000e+02 2.4375700000e-02 6.8980100000e-02
1.8000000000e+01 0.0000000000e+00 3.1640000000e+02 2.1876300000e-02 6.8830900000e-02
1.9000000000e+01 0.0000000000e+00 3.1640000000e+02 2.3877300000e-02 6.8672000000e-02
2.0000000000e+01 0.0000000000e+00 3.1640000000e+02 2.9460000000e-02 6.8503200000e-02
2.1000000000e+01 0.0000000000e+00 3.1640000000e+02 3.7366000000e-02 6.8324400000e-02
2.2000000000e+01 0.0000000000e+00 3.1640000000e+02 4.6178700000e-02 6.8135200000e-02
2.3000000000e+01 0.0000000000e+00 3.1640000000e+02 5.4433900000e-02 6.7935400000e-02
2.4000000000e+01 0.0000000000e+00 3.1640000000e+02 6.0657800000e-02 6.7724800000e-02
2.5000000000e+01 0.0000000000e+00 3.1640000000e+02 6.3482800000e-02 6.7503000000e-02
2.6000000000e+01 0.0000000000e+00 3.1640000000e+02 6.2045000000e-02 6.7269700000e-02
2.7000000000e+01 0.0000000000e+00 3.1640000000e+02 5.6532800000e-02 6.7024700000e-02
2.8000000000e+01 0.0000000000e+00 3.1640000000e+02 4.8340100000e-02 6.6767600000e-02
2.9000000000e+01 0.0000000000e+00 3.1640000000e+02 3.9456300000e-02 6.6497900000e-02
3.0000000000e+01 0.0000000000e+00 3.1640000000e+02 3.1478500000e-02 6.6215400000e-02
3.1000000000e+01 0.0000000000e+00 3.1640000000e+02 2.5121700000e-02 6.5919600000e-02
3.2000000000e+01 0.0000000000e+00 3.1640000000e+02 2.0658200000e-02 6.5610000000e-02
3.3000000000e+01 0.0000000000e+00 3.1640000000e+02 1.8733200000e-02 6.5286200000e-02
3.4000000000e+01 0.0000000000e+00 3.1640000000e+02 2.0560800000e-02 6.4947600000e-02
3.5000000000e+01 0.0000000000e+00 3.1640000000e+02 2.7152700000e-02 6.4593800000e-02
3.6000000000e+01 0.0000000000e+00 3.1640000000e+02 3.8295500000e-02 6.4224200000e-02
3.7000000000e+01 0.0000000000e+00 3.1640000000e+02 5.2351500000e-02 6.3838100000e-02
3.8000000000e+01 0.0000000000e+00 3.1640000000e+02 6.7206300000e-02 6.3435000000e-02
3.9000000000e+01 0.0000000000e+00 3.1640000000e+02 8.1581300000e-02 6.3014000000e-02
4.0000000000e+01 0.0000000000e+00 3.1640000000e+02 9.5554400000e-02 6.2574700000e-02
4.1000000000e+01 0.0000000000e+00 3.1640000000e+02 1.0983300000e-01 6.2116000000e-02
4.2000000000e+01 0.0000000000e+00 3.1640000000e+02 1.2440300000e-01 6.1637200000e-02
4.3000000000e+01 0.0000000000e+00 3.1640000000e+02 1.3766900000e-01 6.1137500000e-02
4.4000000000e+01 0.0000000000e+00 3.1640000000e+02 1.4679200000e-01 6.0615800000e-02
4.5000000000e+01 0.0000000000e+00 3.1640000000e+02 1.4896900000e-01 6.0071200000e-02
4.6000000000e+01 0.0000000000e+00 3.1640000000e+02 1.4282800000e-01 5.9502600000e-02
4.7000000000e+01 0.0000000000e+00 3.1640000000e+02 1.2911600000e-01 5.8909000000e-02
4.8000000000e+01 0.0000000000e+00 3.1640000000e+02 1.1043200000e-01 5.8288900000e-02
4.9000000000e+01 0.0000000000e+00 3.1640000000e+02 9.0270200000e-02 5.7641200000e-02
5.0000000000e+01 0.0000000000e+00 3.1640000000e+02 7.1881000000e-02 5.6964500000e-02
5.1000000000e+01 0.0000000000e+00 3.1640000000e+02 5.7359600000e-02 5.6257300000e-02
5.2000000000e+01 0.0000000000e+00 3.1640000000e+02 4.7229400000e-02 5.5518000000e-02
5.3000000000e+01 0.0000000000e+00 3.1640000000e+02 4.0611000000e-02 5.4744900000e-02
5.4000000000e+01 0.0000000000e+00 3.1640000000e+02 3.5898700000e-02 5.3936100000e-02
5.5000000000e+01 0.0000000000e+00 3.1640000000e+02 3.1682100000e-02 5.3089900000e-02
5.6000000000e+01 0.0000000000e+00 3.1640000000e+02 2.7486000000e-02 5.2204200000e-02
5.7000000000e+01 0.0000000000e+00 3.1640000000e+02 2.3934200000e-02 5.1276200000e-02
5.8000000000e+01 0.0000000000e+00 3.1640000000e+02 2.2243700000e-02 5.0304200000e-02
5.9000000000e+01 0.0000000000e+00 3.1640000000e+02 2.3335600000e-02 4.9285400000e-02
6.0000000000e+01 0.0000000000e+00 3.1640000000e+02 2.7116700000e-02 4.8217200000e-02
6.1000000000e+01 0.0000000000e+00 3.1640000000e+02 3.2373700000e-02 4.7096600000e-02
6.2000000000e+01 0.0000000000e+00 3.1640000000e+02 3.7329700000e-02 4.5920600000e-02
6.3000000000e+01 0.0000000000e+00 3.1640000000e+02 4.0488800000e-02 4.4685900000e-02
6.4000000000e+01 0.0000000000e+00 3.1640000000e+02 4.1238200000e-02 4.3389100000e-02
6.5000000000e+01 0.0000000000e+00 3.1640000000e+02 3.9880100000e-02 4.2026600000e-02
6.6000000000e+01 0.0000000000e+00 3.1640000000e+02 3.7174600000e-02 4.0594600000e-02
6.7000000000e+01 0.0000000000e+00 3.1640000000e+02 3.3783900000e-02 3.9089100000e-02
6.8000000000e+01 0.0000000000e+00 3.1640000000e+02 3.0015900000e-02 3.7506300000e-02
6.9000000000e+01 0.0000000000e+00 3.1640000000e+02 2.5990700000e-02 3.5842000000e-02
7.0000000000e+01 0.0000000000e+00 3.1640000000e+02 2.2014900000e-02 3.4092400000e-02

24
msspecbook/Activity01/cu.py Normal file
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@ -0,0 +1,24 @@
from ase.io import read
from msspec.calculator import MSSPEC
cluster = read('copper.cif')
# view the cluster
cluster.edit()
# The "emitter" atom is located in the middle of the 3rd plane
cluster.emitter = 10
# Create a "calculator"
calc = MSSPEC(spectroscopy='PED', algorithm='inversion')
calc.set_atoms(cluster)
data = calc.get_theta_scan(level='2p3/2')
# Plot the result with the interactive GUI
data.view()
# Or plot using matplotlib directly
from matplotlib import pyplot as plt
data[0].views[0].plot()
plt.show()

31
msspecbook/Activity01/cu_3planes.py Normal file
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@ -0,0 +1,31 @@
from ase.io import read
from msspec.calculator import MSSPEC
cluster1 = read('copper.cif')
cluster2 = read('copper_3planes.cif')
# The "emitter" atom is located in the middle of the 3rd plane
cluster1.emitter = 10
cluster2.emitter = 8
# Create a "calculator"
calc = MSSPEC(spectroscopy='PED', algorithm='inversion')
calc.set_atoms(cluster1)
data = calc.get_theta_scan(level='2p3/2')
calc = MSSPEC(spectroscopy='PED', algorithm='inversion')
calc.set_atoms(cluster2)
data = calc.get_theta_scan(level='2p3/2', data=data)
dset = data[0]
dset.add_columns(cs2=data[1].cross_section)
view = dset.views[0]
view._plotopts['legend'][0] = '4 planes'
view.select('theta', 'cs2', legend="3 planes")
# Plot the result with the interactive GUI
data.view()

17
msspecbook/Activity01/cu_hemispherical.py Normal file
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from msspec.calculator import MSSPEC
from msspec.utils import hemispherical_cluster, get_atom_index
from ase.build import bulk
from ase.visualize import view
copper = bulk('Cu', cubic=True)
cluster = hemispherical_cluster(copper, planes=3, emitter_plane=2)
cluster.emitter = get_atom_index(cluster, 0,0,0)
# Create a "calculator"
calc = MSSPEC(spectroscopy='PED', algorithm='inversion')
calc.set_atoms(cluster)
data = calc.get_theta_scan(level='2p3/2')
# Plot the result with the interactive GUI
data.view()

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msspecbook/Activity02/SbAg.py
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@ -1,25 +1,29 @@
from ase.build import bulk
from ase.visualize import view
from msspec.calculator import MSSPEC
from msspec.utils import hemispherical_cluster, get_atom_index, cut_plane
import numpy as np
from matplotlib import pyplot as plt
# Create the silver cell
Ag = bulk('Ag', cubic=True)
# Orientate the cell in the [111] direction
Ag.rotate((1,1,1), (0,0,1), rotate_cell=True)
# Align the azimuth to match experimental reference
Ag.rotate(15, 'z', rotate_cell=True)
# Create a cluster
cluster = hemispherical_cluster(Ag, diameter=20, emitter_plane=0)
cluster = cut_plane(cluster, z=-4.8)
cluster.emitter = get_atom_index(cluster, 0,0,0)
cluster[cluster.emitter].symbol = 'Sb'
cluster.edit()
# Create a calculator
calc = MSSPEC(spectroscopy='PED', algorithm='inversion')
calc.set_atoms(cluster)
# Define parameters
calc.source_parameters.theta = 0
calc.source_parameters.phi = 0
@ -27,9 +31,11 @@ calc.detector_parameters.angular_acceptance = 1
calc.detector_parameters.average_sampling = 'low'
calc.muffintin_parameters.interstitial_potential = 0
# Compute an azimuthal scan
data = calc.get_phi_scan(level='4d', theta=40, phi=np.linspace(0,240,121), kinetic_energy=45)
# normalize data between [0,1]
# Normalize data between [0,1] (to ease comparison with experimental data)
dset = data[0]
dset.cross_section -= dset.cross_section.min()
dset.cross_section /= dset.cross_section.max()
@ -42,6 +48,8 @@ dset.add_columns(experiment=y)
view = dset.views[0]
view.select('phi', 'experiment', legend='Exp. data')
# Popup GUI
data.view()
# Remove temp. files
calc.shutdown()

55
msspecbook/Activity02/SbAg_2.py Normal file
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from ase.build import bulk
from ase.visualize import view
from msspec.calculator import MSSPEC
from msspec.utils import hemispherical_cluster, get_atom_index, cut_plane
import numpy as np
from matplotlib import pyplot as plt
# Create the silver cell
Ag = bulk('Ag', cubic=True)
# Orientate the cell in the [111] direction
Ag.rotate((1,1,1), (0,0,1), rotate_cell=True)
# Align the azimuth to match experimental reference
Ag.rotate(15, 'z', rotate_cell=True)
# Create a cluster
cluster = hemispherical_cluster(Ag, diameter=20, emitter_plane=0)
cluster = cut_plane(cluster, z=-4.8)
cluster.emitter = get_atom_index(cluster, 0,0,0)
cluster[cluster.emitter].symbol = 'Sb'
# Create a calculator
calc = MSSPEC(spectroscopy='PED', algorithm='inversion')
calc.set_atoms(cluster)
# Define parameters
calc.source_parameters.theta = 22.5
calc.source_parameters.phi = 0
calc.detector_parameters.angular_acceptance = 1
calc.detector_parameters.average_sampling = 'low'
calc.muffintin_parameters.interstitial_potential = 10.2
# Compute an azimuthal scan
data = calc.get_phi_scan(level='4d', theta=40, phi=np.linspace(0,240,121), kinetic_energy=45)
# Normalize data between [0,1] (to ease comparison with experimental data)
dset = data[0]
dset.cross_section -= dset.cross_section.min()
dset.cross_section /= dset.cross_section.max()
# Add experimental data points in the dataset
x, y = np.loadtxt('data.txt').T
dset.add_columns(experiment=y)
# Add points to view
view = dset.views[0]
view.select('phi', 'experiment', legend='Exp. data')
# Popup GUI
data.view()
# Remove temp. files
calc.shutdown()

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msspecbook/Activity02/fig1/phi_scan_[0]/phi_scan_[0].txt Normal file
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# 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

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# Data exported on 2025-07-04 11:33:08.805215
################################################################################
# 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 = 10.2 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 = 22.5 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 2.3490962628e-01 8.1019200000e+00 2.2738533528e-01
4.0000000000e+01 2.0000000000e+00 4.5000000000e+01 2.3027772781e-01 8.1019200000e+00 2.1358763229e-01
4.0000000000e+01 4.0000000000e+00 4.5000000000e+01 2.1385930195e-01 8.1019200000e+00 1.9252655923e-01
4.0000000000e+01 6.0000000000e+00 4.5000000000e+01 1.8337975571e-01 8.1019200000e+00 1.8526318916e-01
4.0000000000e+01 8.0000000000e+00 4.5000000000e+01 1.4021004832e-01 8.1019200000e+00 1.8526318916e-01
4.0000000000e+01 1.0000000000e+01 4.5000000000e+01 9.1324909068e-02 8.1019200000e+00 1.8317058254e-01
4.0000000000e+01 1.2000000000e+01 4.5000000000e+01 4.7385975687e-02 8.1019200000e+00 1.6369294730e-01
4.0000000000e+01 1.4000000000e+01 4.5000000000e+01 1.9121055907e-02 8.1019200000e+00 1.2796086961e-01
4.0000000000e+01 1.6000000000e+01 4.5000000000e+01 1.4509835547e-02 8.1019200000e+00 1.0404305099e-01
4.0000000000e+01 1.8000000000e+01 4.5000000000e+01 3.7280579318e-02 8.1019200000e+00 3.0153786335e-02
4.0000000000e+01 2.0000000000e+01 4.5000000000e+01 8.5989954570e-02 8.1019200000e+00 4.1064592241e-03
4.0000000000e+01 2.2000000000e+01 4.5000000000e+01 1.5374387669e-01 8.1019200000e+00 1.9715504505e-02
4.0000000000e+01 2.4000000000e+01 4.5000000000e+01 2.3007094662e-01 8.1019200000e+00 7.0075320338e-02
4.0000000000e+01 2.6000000000e+01 4.5000000000e+01 3.0550472185e-01 8.1019200000e+00 1.9048795536e-01
4.0000000000e+01 2.8000000000e+01 4.5000000000e+01 3.7581032376e-01 8.1019200000e+00 3.1015130221e-01
4.0000000000e+01 3.0000000000e+01 4.5000000000e+01 4.4022266198e-01 8.1019200000e+00 4.0529064956e-01
4.0000000000e+01 3.2000000000e+01 4.5000000000e+01 4.9388237873e-01 8.1019200000e+00 3.6786449270e-01
4.0000000000e+01 3.4000000000e+01 4.5000000000e+01 5.2281106610e-01 8.1019200000e+00 3.0367579371e-01
4.0000000000e+01 3.6000000000e+01 4.5000000000e+01 5.1048690765e-01 8.1019200000e+00 2.2147203400e-01
4.0000000000e+01 3.8000000000e+01 4.5000000000e+01 4.5463531037e-01 8.1019200000e+00 2.2478780294e-01
4.0000000000e+01 4.0000000000e+01 4.5000000000e+01 3.7965645374e-01 8.1019200000e+00 2.8370249036e-01
4.0000000000e+01 4.2000000000e+01 4.5000000000e+01 3.3075270418e-01 8.1019200000e+00 3.4457130591e-01
4.0000000000e+01 4.4000000000e+01 4.5000000000e+01 3.4985928541e-01 8.1019200000e+00 4.1141471158e-01
4.0000000000e+01 4.6000000000e+01 4.5000000000e+01 4.4958984953e-01 8.1019200000e+00 5.6007228568e-01
4.0000000000e+01 4.8000000000e+01 4.5000000000e+01 6.0446895491e-01 8.1019200000e+00 6.9692125814e-01
4.0000000000e+01 5.0000000000e+01 4.5000000000e+01 7.6608912683e-01 8.1019200000e+00 8.1891797387e-01
4.0000000000e+01 5.2000000000e+01 4.5000000000e+01 8.9088157021e-01 8.1019200000e+00 9.0807651650e-01
4.0000000000e+01 5.4000000000e+01 4.5000000000e+01 9.6079428788e-01 8.1019200000e+00 9.5628072250e-01
4.0000000000e+01 5.6000000000e+01 4.5000000000e+01 9.8500836430e-01 8.1019200000e+00 9.8882413059e-01
4.0000000000e+01 5.8000000000e+01 4.5000000000e+01 9.8645583257e-01 8.1019200000e+00 9.8813366684e-01
4.0000000000e+01 6.0000000000e+01 4.5000000000e+01 9.8558735161e-01 8.1019200000e+00 9.8736605630e-01
4.0000000000e+01 6.2000000000e+01 4.5000000000e+01 9.9009518138e-01 8.1019200000e+00 9.9165589987e-01
4.0000000000e+01 6.4000000000e+01 4.5000000000e+01 9.9181146519e-01 8.1019200000e+00 9.8563196795e-01
4.0000000000e+01 6.6000000000e+01 4.5000000000e+01 9.6966520059e-01 8.1019200000e+00 9.6201176450e-01
4.0000000000e+01 6.8000000000e+01 4.5000000000e+01 9.0006265470e-01 8.1019200000e+00 8.9300299850e-01
4.0000000000e+01 7.0000000000e+01 4.5000000000e+01 7.7353324938e-01 8.1019200000e+00 8.0028702462e-01
4.0000000000e+01 7.2000000000e+01 4.5000000000e+01 6.0854254419e-01 8.1019200000e+00 6.7449211537e-01
4.0000000000e+01 7.4000000000e+01 4.5000000000e+01 4.4977595259e-01 8.1019200000e+00 5.3363193855e-01
4.0000000000e+01 7.6000000000e+01 4.5000000000e+01 3.4686095827e-01 8.1019200000e+00 3.9588592039e-01
4.0000000000e+01 7.8000000000e+01 4.5000000000e+01 3.2593470264e-01 8.1019200000e+00 3.3063859604e-01
4.0000000000e+01 8.0000000000e+01 4.5000000000e+01 3.7415607430e-01 8.1019200000e+00 2.8306817232e-01
4.0000000000e+01 8.2000000000e+01 4.5000000000e+01 4.4865933421e-01 8.1019200000e+00 2.1576228155e-01
4.0000000000e+01 8.4000000000e+01 4.5000000000e+01 5.0345634746e-01 8.1019200000e+00 2.2399562412e-01
4.0000000000e+01 8.6000000000e+01 4.5000000000e+01 5.1400218774e-01 8.1019200000e+00 3.1268268118e-01
4.0000000000e+01 8.8000000000e+01 4.5000000000e+01 4.8304704479e-01 8.1019200000e+00 3.8360929489e-01
4.0000000000e+01 9.0000000000e+01 4.5000000000e+01 4.2783646917e-01 8.1019200000e+00 3.9749400232e-01
4.0000000000e+01 9.2000000000e+01 4.5000000000e+01 3.6267971869e-01 8.1019200000e+00 2.8902947605e-01
4.0000000000e+01 9.4000000000e+01 4.5000000000e+01 2.9208462313e-01 8.1019200000e+00 1.6815444247e-01
4.0000000000e+01 9.6000000000e+01 4.5000000000e+01 2.1611321683e-01 8.1019200000e+00 5.8572734281e-02
4.0000000000e+01 9.8000000000e+01 4.5000000000e+01 1.3869434226e-01 8.1019200000e+00 1.8435189273e-02
4.0000000000e+01 1.0000000000e+02 4.5000000000e+01 6.9873429238e-02 8.1019200000e+00 3.9489511991e-03
4.0000000000e+01 1.0200000000e+02 4.5000000000e+01 2.1358428298e-02 8.1019200000e+00 5.4117507287e-02
4.0000000000e+01 1.0400000000e+02 4.5000000000e+01 8.0644661013e-04 8.1019200000e+00 1.1687170461e-01
4.0000000000e+01 1.0600000000e+02 4.5000000000e+01 9.0259985980e-03 8.1019200000e+00 1.4281702653e-01
4.0000000000e+01 1.0800000000e+02 4.5000000000e+01 4.0371957990e-02 8.1019200000e+00 1.7708177232e-01
4.0000000000e+01 1.1000000000e+02 4.5000000000e+01 8.4834047762e-02 8.1019200000e+00 1.8526318916e-01
4.0000000000e+01 1.1200000000e+02 4.5000000000e+01 1.3088421701e-01 8.1019200000e+00 1.8276706198e-01
4.0000000000e+01 1.1400000000e+02 4.5000000000e+01 1.6874791926e-01 8.1019200000e+00 1.8408052890e-01
4.0000000000e+01 1.1600000000e+02 4.5000000000e+01 1.9342932116e-01 8.1019200000e+00 2.0232034394e-01
4.0000000000e+01 1.1800000000e+02 4.5000000000e+01 2.0550534219e-01 8.1019200000e+00 2.2899941752e-01
4.0000000000e+01 1.2000000000e+02 4.5000000000e+01 2.0852434745e-01 8.1019200000e+00 2.3204307259e-01
4.0000000000e+01 1.2200000000e+02 4.5000000000e+01 2.0443008004e-01 8.1019200000e+00 2.1749833154e-01
4.0000000000e+01 1.2400000000e+02 4.5000000000e+01 1.9134083122e-01 8.1019200000e+00 1.9030858908e-01
4.0000000000e+01 1.2600000000e+02 4.5000000000e+01 1.6581162648e-01 8.1019200000e+00 1.8487166921e-01
4.0000000000e+01 1.2800000000e+02 4.5000000000e+01 1.2747439532e-01 8.1019200000e+00 1.8708385335e-01
4.0000000000e+01 1.3000000000e+02 4.5000000000e+01 8.1519345413e-02 8.1019200000e+00 1.8089234146e-01
4.0000000000e+01 1.3200000000e+02 4.5000000000e+01 3.7718955424e-02 8.1019200000e+00 1.6560618764e-01
4.0000000000e+01 1.3400000000e+02 4.5000000000e+01 7.3490032113e-03 8.1019200000e+00 1.3242149688e-01
4.0000000000e+01 1.3600000000e+02 4.5000000000e+01 0.0000000000e+00 8.1019200000e+00 8.6951180163e-02
4.0000000000e+01 1.3800000000e+02 4.5000000000e+01 2.0994493417e-02 8.1019200000e+00 1.8547695005e-02
4.0000000000e+01 1.4000000000e+02 4.5000000000e+01 6.9538443723e-02 8.1019200000e+00 0.0000000000e+00
4.0000000000e+01 1.4200000000e+02 4.5000000000e+01 1.3838210268e-01 8.1019200000e+00 2.9104107854e-02
4.0000000000e+01 1.4400000000e+02 4.5000000000e+01 2.1644406672e-01 8.1019200000e+00 1.0101889691e-01
4.0000000000e+01 1.4600000000e+02 4.5000000000e+01 2.9413175683e-01 8.1019200000e+00 2.3017997767e-01
4.0000000000e+01 1.4800000000e+02 4.5000000000e+01 3.6749772024e-01 8.1019200000e+00 3.5275658009e-01
4.0000000000e+01 1.5000000000e+02 4.5000000000e+01 4.3579754468e-01 8.1019200000e+00 3.9159870195e-01
4.0000000000e+01 1.5200000000e+02 4.5000000000e+01 4.9357220695e-01 8.1019200000e+00 3.4640739946e-01
4.0000000000e+01 1.5400000000e+02 4.5000000000e+01 5.2572668077e-01 8.1019200000e+00 2.6946697934e-01
4.0000000000e+01 1.5600000000e+02 4.5000000000e+01 5.1522219672e-01 8.1019200000e+00 2.1580174510e-01
4.0000000000e+01 1.5800000000e+02 4.5000000000e+01 4.6013568981e-01 8.1019200000e+00 2.2752034216e-01
4.0000000000e+01 1.6000000000e+02 4.5000000000e+01 3.8590124544e-01 8.1019200000e+00 3.0687738540e-01
4.0000000000e+01 1.6200000000e+02 4.5000000000e+01 3.3858971098e-01 8.1019200000e+00 3.5713369596e-01
4.0000000000e+01 1.6400000000e+02 4.5000000000e+01 3.6032241322e-01 8.1019200000e+00 4.7068798155e-01
4.0000000000e+01 1.6600000000e+02 4.5000000000e+01 4.6317537319e-01 8.1019200000e+00 6.4099240856e-01
4.0000000000e+01 1.6800000000e+02 4.5000000000e+01 6.2088738076e-01 8.1019200000e+00 7.7679582775e-01
4.0000000000e+01 1.7000000000e+02 4.5000000000e+01 7.8430654897e-01 8.1019200000e+00 8.6998807589e-01
4.0000000000e+01 1.7200000000e+02 4.5000000000e+01 9.0942984225e-01 8.1019200000e+00 9.4653097575e-01
4.0000000000e+01 1.7400000000e+02 4.5000000000e+01 9.7814322905e-01 8.1019200000e+00 9.8126037022e-01
4.0000000000e+01 1.7600000000e+02 4.5000000000e+01 1.0000000000e+00 8.1019200000e+00 9.9921966024e-01
4.0000000000e+01 1.7800000000e+02 4.5000000000e+01 9.9853185361e-01 8.1019200000e+00 9.9171627794e-01
4.0000000000e+01 1.8000000000e+02 4.5000000000e+01 9.9476843609e-01 8.1019200000e+00 9.9782458916e-01
4.0000000000e+01 1.8200000000e+02 4.5000000000e+01 9.9679489168e-01 8.1019200000e+00 1.0000000000e+00
4.0000000000e+01 1.8400000000e+02 4.5000000000e+01 9.9675353544e-01 8.1019200000e+00 9.8756046621e-01
4.0000000000e+01 1.8600000000e+02 4.5000000000e+01 9.7382150235e-01 8.1019200000e+00 9.4838687031e-01
4.0000000000e+01 1.8800000000e+02 4.5000000000e+01 9.0467387506e-01 8.1019200000e+00 8.7131954373e-01
4.0000000000e+01 1.9000000000e+02 4.5000000000e+01 7.7981939732e-01 8.1019200000e+00 7.7431748719e-01
4.0000000000e+01 1.9200000000e+02 4.5000000000e+01 6.1728938820e-01 8.1019200000e+00 6.4990286255e-01
4.0000000000e+01 1.9400000000e+02 4.5000000000e+01 4.6094213642e-01 8.1019200000e+00 5.1338728208e-01
4.0000000000e+01 1.9600000000e+02 4.5000000000e+01 3.5955732285e-01 8.1019200000e+00 3.8546338936e-01
4.0000000000e+01 1.9800000000e+02 4.5000000000e+01 3.3910666394e-01 8.1019200000e+00 3.1970978921e-01
4.0000000000e+01 2.0000000000e+02 4.5000000000e+01 3.8724532313e-01 8.1019200000e+00 2.6255462716e-01
4.0000000000e+01 2.0200000000e+02 4.5000000000e+01 4.6174858303e-01 8.1019200000e+00 2.1806740599e-01
4.0000000000e+01 2.0400000000e+02 4.5000000000e+01 5.1664898688e-01 8.1019200000e+00 2.3135453751e-01
4.0000000000e+01 2.0600000000e+02 4.5000000000e+01 5.2680194292e-01 8.1019200000e+00 3.2560013933e-01
4.0000000000e+01 2.0800000000e+02 4.5000000000e+01 4.9439933168e-01 8.1019200000e+00 3.9011362629e-01
4.0000000000e+01 2.1000000000e+02 4.5000000000e+01 4.3664534753e-01 8.1019200000e+00 4.1050529024e-01
4.0000000000e+01 2.1200000000e+02 4.5000000000e+01 3.6851094803e-01 8.1019200000e+00 3.0397023728e-01
4.0000000000e+01 2.1400000000e+02 4.5000000000e+01 2.9539312204e-01 8.1019200000e+00 1.5921766214e-01
4.0000000000e+01 2.1600000000e+02 4.5000000000e+01 2.1799492559e-01 8.1019200000e+00 6.3149467465e-02
4.0000000000e+01 2.1800000000e+02 4.5000000000e+01 1.4038994795e-01 8.1019200000e+00 1.7669025237e-02
4.0000000000e+01 2.2000000000e+02 4.5000000000e+01 7.2396159660e-02 8.1019200000e+00 1.0125515895e-02
4.0000000000e+01 2.2200000000e+02 4.5000000000e+01 2.5132184871e-02 8.1019200000e+00 5.6415999395e-02
4.0000000000e+01 2.2400000000e+02 4.5000000000e+01 5.5479391153e-03 8.1019200000e+00 1.2594116670e-01
4.0000000000e+01 2.2600000000e+02 4.5000000000e+01 1.3883288565e-02 8.1019200000e+00 1.5201774530e-01
4.0000000000e+01 2.2800000000e+02 4.5000000000e+01 4.4360766993e-02 8.1019200000e+00 1.7752729502e-01
4.0000000000e+01 2.3000000000e+02 4.5000000000e+01 8.7327828818e-02 8.1019200000e+00 1.8299807375e-01
4.0000000000e+01 2.3200000000e+02 4.5000000000e+01 1.3182507139e-01 8.1019200000e+00 1.8384711701e-01
4.0000000000e+01 2.3400000000e+02 4.5000000000e+01 1.6853286683e-01 8.1019200000e+00 1.8275206122e-01
4.0000000000e+01 2.3600000000e+02 4.5000000000e+01 1.9256084019e-01 8.1019200000e+00 2.0682828790e-01
4.0000000000e+01 2.3800000000e+02 4.5000000000e+01 2.0440940193e-01 8.1019200000e+00 2.2654829264e-01
4.0000000000e+01 2.4000000000e+02 4.5000000000e+01 2.0742840719e-01 8.1019200000e+00 2.4034599563e-01

470
msspecbook/Activity03/Activity03.ipynb
View File

@ -13,12 +13,16 @@
"source": [
"# Activity 3: Adsorbates and the single scattering approach\n",
"\n",
"Photoelectron diffraction is widely used to study the adsorption of atoms or molecules on a crystalline surface. Photoelectrons from adsorbates are scattered by the underlying surface, carrying information about the adsorption site, bond length and molecule orientation…. Thanks to a simulation, such information becomes quantitative with a high degree of accuracy.\n",
"Photoelectron diffraction is widely used to study the adsorption of atoms or molecules on a crystalline surface. Photoelectrons from adsorbates are scattered by the underlying surface, carrying information about the adsorption site, bond length and/or molecule orientation…. Thanks to a simulation, such information becomes quantitative with a high degree of accuracy.\n",
"\n",
"Calculations of the multiple scattering using matrix inversion have the great advantage of being exact, including all scattering paths. On the other hand, memory consumption soon becomes a problem as the kinetic energy and number of atoms to be considered increase. As an approximation, it is possible to only consider a single scattering from the emitter to any atom in the cluster. This approximation is extremely computationally fast and gives satisfactory results for adsorbates. We’ll see later that this approach is rather too simplistic for most cases.\n",
"Calculations of the multiple scattering using matrix inversion have the great advantage of being exact, including all scattering paths. On the other hand, memory consumption soon becomes a problem as the kinetic energy and number of atoms to be considered increase. As an approximation, it is possible to only consider a single scattering from the emitter to any atom in the cluster. This approximation is extremely computationally fast and can give satisfactory results for adsorbates. We’ll see later that this approach is rather too simplistic for most cases.\n",
"\n",
"## Oxygen on Rh(001)\n",
"In a paper published in 1998, T. Gerber et al. used the quite high backscattering factor of Rhodium atoms to probe the distance of Oxygen atoms adsorbed on a Rhodium surface. Some electrons coming from Oxygen atoms are ejected toward the Rhodium surface. They are then backscattered and interfere with the direct signal comming from Oxygen atoms (see the figure below). They demonstrated both experimentally and numerically with a sinle scattering computation that this lead to a very accurate probe of adsorbed species that can be sensitive to bond length changes of the order of {math}`\\pm 0.02 \\mathring{A}`."
"In a paper published in 1998, T. Gerber *et al.* used the quite high backscattering factor of Rhodium atoms to probe the distance of Oxygen atoms adsorbed on a Rhodium surface. Some electrons coming from Oxygen atoms are ejected toward the Rhodium surface. They are then backscattered and interfere with the direct signal comming from Oxygen atoms (see the figure below). They demonstrated both experimentally and numerically with a sinle scattering computation that this lead to a very accurate probe of adsorbed species that can be sensitive to bond length changes of the order of {math}`\\pm 0.02 \\mathring{A}`.\n",
"\n",
":::{seealso}\n",
"based on this paper from T. Greber *et al.* [Phys. Rev. Lett. **81**(8) p1654 (1998)](https://doi.org/10.1103/PhysRevLett.81.1654)\n",
":::"
]
},
{
@ -50,14 +54,30 @@
"tags": []
},
"source": [
"By using the Atoms class of the ase package, try to build a O-Rh chain where atoms are 0.4 nm apart\n",
"### Computing the scattering factor\n",
"\n",
"*unfold to see the answer*"
"To illustrate that photoelectrons emitted by Oxygen adsorbates towards the Rhodium surface can be backscattered, we will start by computing the scattering factor for both O and Rh atoms.\n",
"\n",
"::::{tab-set}\n",
"\n",
":::{tab-item} <i class=\"fa-solid fa-circle-question\"></i> Quiz\n",
"By using the `Atoms` class of the `ase` package, try to build a O-Rh chain where atoms are 4 Å apart. Here is the begining of the script. Try to complete the line of code and view your two-atoms chain.\n",
"\n",
"```python\n",
"from ase import Atoms\n",
"from ase.visualize import view\n",
"\n",
"# Create an atomic chain O-Rh\n",
"cluster = Atoms(... # Fill this line\n",
"```\n",
":::\n",
"\n",
"::::"
]
},
{
"cell_type": "code",
"execution_count": 2,
"execution_count": 5,
"id": "55929980-7394-4a60-b554-376adce57dbf",
"metadata": {
"editable": true,
@ -68,6 +88,28 @@
"hide-cell"
]
},
"outputs": [],
"source": [
"from ase import Atoms\n",
"from ase.visualize import view\n",
"\n",
"# Create an atomic chain O-Rh\n",
"cluster = Atoms(['O', 'Rh'], positions = [(0,0,0), (0,0,4.)])"
]
},
{
"cell_type": "code",
"execution_count": 6,
"id": "2f296e2c-2a34-4266-98a8-362ede072659",
"metadata": {
"editable": true,
"slideshow": {
"slide_type": ""
},
"tags": [
"remove-input"
]
},
"outputs": [
{
"data": {
@ -162,17 +204,12 @@
"<IPython.core.display.HTML object>"
]
},
"execution_count": 2,
"execution_count": 6,
"metadata": {},
"output_type": "execute_result"
}
],
"source": [
"from ase import Atoms\n",
"from ase.visualize import view\n",
"\n",
"# Create an atomic chain O-Rh\n",
"cluster = Atoms(['O', 'Rh'], positions = [(0,0,0), (0,0,4.)])\n",
"view(cluster, viewer='x3d')"
]
},
@ -187,41 +224,12 @@
"tags": []
},
"source": [
"As previously, we create a calculator, we attach our 2 atoms cluster to this calculator and we define the first atom in the chain as the emitter"
]
},
{
"cell_type": "code",
"execution_count": 3,
"id": "b1f01f60-7d46-49f3-9653-57e6f8f2be02",
"metadata": {
"editable": true,
"slideshow": {
"slide_type": ""
},
"tags": [
"remove-output"
]
},
"outputs": [
{
"name": "stderr",
"output_type": "stream",
"text": [
"'NoneType' object has no attribute 'upper'\n",
"'integrals' is ignored since the 'spinpol' global parameter is set to False. Enable spin polarization in the constructor of your Calculator if you want to use this option.\n",
"The sample temperature was set, but will be ignored since 'use_debye_model' parameter is False.\n",
"The sample Debye temperature was set, but will be ignored since 'use_debye_model' parameter is False.\n",
"You must define the absorber before setting the atoms to thecalculator.\n"
]
}
],
"source": [
"from msspec.calculator import MSSPEC\n",
"As previously, we create a calculator, we attach our 2 atoms cluster to this calculator and we define the first atom in the chain as the emitter\n",
"\n",
"calc = MSSPEC(spectroscopy='PED')\n",
"calc.set_atoms(cluster)\n",
"cluster.emitter = 0"
":::{literalinclude} RhO_sf.py\n",
":start-at: calc =\n",
":end-at: emitter =\n",
":::"
]
},
{
@ -235,291 +243,15 @@
"tags": []
},
"source": [
"We use the *get_scattering_factors* method to compute the scattering factors at 723 eV"
]
},
{
"cell_type": "code",
"execution_count": 4,
"id": "7706c659-5b62-427b-94ca-d3e890582e46",
"metadata": {
"collapsed": true,
"editable": true,
"jupyter": {
"outputs_hidden": true
},
"slideshow": {
"slide_type": ""
},
"tags": [
"remove-output"
]
},
"outputs": [
{
"name": "stdout",
"output_type": "stream",
"text": [
" _________________________________________________________________\n",
"\n",
" PHAGEN\n",
" _________________________________________________________________\n",
"\n",
" -----------------------------------------------------------------\n",
" parameters for this xpd calculation:\n",
" -----------------------------------------------------------------\n",
" edge= k \n",
" potype= hedin norman= stdcrm absorber= 1\n",
" coor= angs emin= 53.14 Ry emax= 53.14 Ry\n",
" delta= 0.300 Ry gamma= 0.00 Ry eftri= 0.000 Ry\n",
" cip= 0.00 Ry lmaxt= 19 charelx: ex\n",
" ionization state : neutral\n",
" relativistic corrections of type: nr\n",
" final state potential generated internally\n",
"\n",
"\n",
" Computes the T-matrix and radial matrix elements \n",
"\n",
"\n",
" coordinates in angstroms Radii\n",
" -----------------------------------------------------------------\n",
" O 8 0.0000 0.0000 0.0000 0.0000 0.0000\n",
" Rh 45 0.0000 0.0000 4.0000 0.0000 0.0000\n",
" -----------------------------------------------------------------\n",
"\n",
"\n",
" ** enter calphas **\n",
" ---\n",
" total energy for atom in ground state \n",
" total energy for atom with a hole in k edge\n",
" calculated ionization energy for edge k = 545.41802450847172 eV\n",
" ---\n",
" calculated ionization potential (ryd) = 40.104265383081511 \n",
" ---\n",
" \n",
" \n",
" symmetrizing coordinates... \n",
"\n",
"\n",
" symmetrized atomic coordinates of cluster \n",
"\n",
" position\n",
" atom no. x y z eq\n",
"\n",
" 1 osph 0 0.0000 0.0000 0.0000 0\n",
" 2 O 8 0.0000 0.0000 -6.4179 0\n",
" 3 Rh 45 0.0000 0.0000 1.1410 0\n",
"\n",
" computing muffin tin potential and phase shifts\n",
" generating core state wavefunction \n",
" generating final potential (complex hedin-lundqvist exchange) \n",
" MT radii for Hydrogen atoms determined by stdcrm unless other options are specified\n",
"\n",
" -----------------------------------------------------------------\n",
" i rs(i) i=1,natoms \n",
" 1 10.94 2 3.04 3 4.52\n",
" N.B.: Order of atoms as reshuffled by symmetry routines \n",
" -----------------------------------------------------------------\n",
"\n",
" input value for coulomb interst. potential = -0.69999999999999996 \n",
" and interstitial rs = 3.0000000000000000 \n",
" lower bound for coulomb interst. potential = -9.0265383897774280E-003\n",
" and for interst. rs = 7.1645607045202233 \n",
"\n",
" lmax assignment based on l_max = r_mt * k_e + 2\n",
" where e is the running energy\n",
" optimal lmax chosen according to the running energy e for each atom\n",
"\n",
"\n",
" number of centers= 2\n",
"\n",
" starting potentials and/or charge densities written to file 13\n",
" symmetry information generated internally\n",
" symmetry information written to file 14\n",
"\n",
"\n",
" core initial state of type: 1s1/2\n",
"\n",
" fermi level = -0.06986\n",
"\n",
"\n",
" generating t_l (for030) and atomic cross section (for050)\n",
" corewf: fnisx = 0.99960409001060369 \n",
" writing atomic orbital energies\n",
" orbital energy (Ryd eV) 1s -41.398732282531711 -563.22973375300819 \n",
" orbital energy (Ryd eV) 2s -2.5058958613249085 -34.092712046217287 \n",
" orbital energy (Ryd eV) 2p1/2 -1.2046159289785867 -16.388799162324261 \n",
" orbital energy (Ryd eV) 2p3/2 -1.2524515821366835 -17.039603201642745 \n",
"\n",
" using overlapped potential to search for core states of photoabsorber\n",
"\n",
" calculating non relativistic core states\n",
" ------------------------------\n",
" energy of core state = -42.185368888826872 for orbital =1s \n",
" n. of zeros found: 0 expected: 0\n",
"\n",
" calculating relativistic core states\n",
" energy of core state = -42.238351573130871 for orb =1s \n",
" n. of zeros found: 0 expected: 0\n",
" -------------------------------\n",
" density of the valence charge (au^{-3} 2.7365838297823178E-003\n",
" rs_v corresponding to valence density (au) 4.4350742743021581 \n",
" valence plasmon energy (in eV) 4.4646221434201410 \n",
"\n",
" gamma = 0.000000 rsint = 15.696380\n",
"\n",
" check in subroutine cont\n",
" order of neighb. -- symb. -- dist. from absorber\n",
" \n",
" 2 Rh 7.5589045018313126 \n",
" -----------------------------------------------------------------\n",
" 1 O 0.000000\n",
" 2 Rh 7.558905\n",
" 1 O 0.000000\n",
" 2 Rh 7.558905\n",
" \n",
" irho = 2 entering vxc to calculate energy dependent exchange\n",
" energy dependent vcon = (-6.82152172101615703E-003,1.67511733431198982E-002) at energy 53.139499999999998 \n",
" check ionization potential: 40.104265383081511 \n",
" \n",
" \n",
" value of the mean free path:\n",
" -----------------------------------------------------------------\n",
" average mean free path in the cluster : mfp = 30.25827 angstrom at energy 53.13950\n",
"\n",
" -----------------------------------------------------------------\n",
" \n",
" calculating atomic t-matrix elements atm(n)\n",
" check orthogonality between core and continuum state\n",
" scalar product between core and continuum state = (-4.41068611043292647E-002,-8.76975637885601326E-004)\n",
" --- sqrt(xe/pi) = (1.5233278454390002,-1.20034309405237769E-004)\n",
"\n",
"\n",
" ** phagen terminated normally ** \n",
"\n",
"\n",
"\n",
"\n",
"\n",
"\n",
"\n",
"\n",
"\n",
"\n",
"\n",
"\n",
"**********************************************************************************\n",
"********************* *********************\n",
"********************* *********************\n",
"********************* spec input file *********************\n",
"********************* *********************\n",
"********************* *********************\n",
"**********************************************************************************\n",
"\n",
"\n",
"\n",
"\n",
"\n",
"\n",
"\n",
"\n",
"\n",
"\n",
"\n",
"\n",
"\n",
" CRYSTAL STRUCTURE : \n",
"\n",
"\n",
"\n",
"\n",
" 1.000 0 A,IBAS\n",
"\n",
"\n",
"\n",
" TYPE OF CALCULATION : POLAR PHOTOELECTRON DIFFRACTION\n",
"\n",
"\n",
"\n",
" TYPE OF CALCULATION : SCATTERING FACTOR\n",
"\n",
"\n",
"\n",
" PhD EXPERIMENTAL PARAMETERS : \n",
"\n",
"\n",
"\n",
"\n",
" 0 0 0 ISPIN,IDICHR,IPOL\n",
" 1s 2 0 LI,S-O,INITL,I_SO\n",
" 0 1 0 1 IPHI,ITHETA,IE,IFTHET\n",
" 1 577 1 577 NPHI,NTHETA,NE,NFTHET\n",
" 0.00 -360.00 723.00 0.500 PHI0,THETA0,E0,R0\n",
" 0.00 0.00 723.00 -1.000 PHI1,THETA1,EFIN,R1\n",
" -55.00 0.00 1253.60 THLUM,PHILUM,ELUM\n",
" 1 0 0.00 0 IMOD,IMOY,ACCEPT,ICHKDIR\n",
"\n",
"\n",
"\n",
" CALCULATION PARAMETERS : \n",
"\n",
"\n",
"\n",
"\n",
" 0 3 0 0 NO,NDIF,ISPHER,I_GR\n",
" 0 1 1.000 0.000 I_REN,N_REN,REN_R,REN_I\n",
" 0 0 0 0 ISFLIP,IR_DIA,ITRTL,I_TEST\n",
" 1 1 NEMET,IEMET(NEMET)\n",
" 0 1 100 0.00 ISOM,NONVOL,NPATH,VINT\n",
" 0 1 0 0 IFWD,NTHOUT,I_NO,I_RA\n",
" 0 20.00 0 20.00 N_RA(NAT),THFWD(NAT),IBWD(NAT),THBWD(NAT)\n",
" 0 20.00 0 20.00 N_RA(NAT),THFWD(NAT),IBWD(NAT),THBWD(NAT)\n",
" 0 2 0.0100 1 IPW,NCUT,PCTINT,IPP\n",
" 0 10.00 ANG ILENGTH,RLENGTH,UNLENGTH\n",
" 0 1 1 1 IDWSPH,ISPEED,IATT,IPRINT\n",
" 0 420.000 293.000 1.20 IDCM,TD,T,RSJ\n",
" 2 15.00 ILPM,XLPM0\n",
" 0.00000 0.00000 UJ2(NAT) : SUBSTRATE\n",
"\n",
"\n",
"\n",
" <<<<<<<<<< AS THE CALCULATION HAS MORE THAN 250 POINTS, SOME OUTPUTS HAVE BEEN SUPRESSED >>>>>>>>>>\n",
"\n",
"\n",
"\n",
"\n",
"\n",
"\n",
"\n",
" MAXIMAL VALUES OF L FOR THE 2 PROTOTYPICAL ATOMS : \n",
"\n",
"\n",
" 24 35\n",
"\n",
"\n",
" ---> CHECK FOR ZEROS IN THE TL FILE TO REDUCE THE AMOUNT OF COMPUTING :\n",
"\n",
"\n",
" (ONLY THE MATRIX ELEMENTS NON ZERO TO THE FIRST 9 DECIMAL DIGITS ARE KEPT)\n",
"\n",
"\n",
" ENERGY POINT No 1\n",
"\n",
" PROTOTYPICAL ATOM No 1 INITIAL LMAX = 24 FINAL LMAX = 24\n",
" PROTOTYPICAL ATOM No 2 INITIAL LMAX = 35 FINAL LMAX = 35\n",
"\n",
"\n",
"\n",
"\n",
"\n",
"\n",
" CALCULATION OF THE SCATTERING FACTOR DONE\n"
]
}
],
"source": [
"# compute the scattering factor\n",
"data = calc.get_scattering_factors(level='1s', kinetic_energy=723)"
"::::{tab-set}\n",
"\n",
":::{tab-item} <i class=\"fa-solid fa-circle-question\"></i> Quiz\n",
"We use the `get_scattering_factors` method [(see its documentation)](https://msspec.cnrs.fr/modules/calculator.html#calculator._PED.get_scattering_factors) to compute the scattering factors at 723 eV.\n",
"\n",
"How large is the backscattering factor of Rhodium with respect to that of Oxygen ?\n",
":::\n",
"\n",
"::::"
]
},
{
@ -533,10 +265,12 @@
"tags": []
},
"source": [
"How large is the backscattering factor of Rhodium with respect to that of Oxygen ?\n",
"\n",
"```{toggle}\n",
"\n",
":::{literalinclude} RhO_sf.py\n",
":start-at: Compute\n",
":::\n",
"\n",
":::{figure-md} SF-fig\n",
"<img src=\"RhO_fig1.jpg\" alt=\"Scattering factors\" width=\"600px\" align=\"center\">\n",
"\n",
@ -548,7 +282,7 @@
},
{
"cell_type": "markdown",
"id": "9d18ecc3-27a7-4f4d-98ae-7ff1c309bbfb",
"id": "e7da60a3-b4e3-45ec-9d0e-62cb592f0687",
"metadata": {
"editable": true,
"slideshow": {
@ -556,7 +290,61 @@
},
"tags": []
},
"source": []
"source": [
"### Interferences due to backscattering\n",
"\n",
"Let an Oxygen atom (in red) being adsorbed at a distance $z_0$ of an *fcc* site of the Rh(111) surface."
]
},
{
"cell_type": "markdown",
"id": "68048f33-318d-400e-a815-769660f2b6c5",
"metadata": {
"editable": true,
"slideshow": {
"slide_type": ""
},
"tags": [
"remove-input"
]
},
"source": [
":::{figure-md} Rho-fig2a\n",
"<img src=\"RhO_fig2a.jpg\" width=\"600px\" align=\"center\">\n",
"\n",
"Small cluster used for the calculation.\n",
":::"
]
},
{
"cell_type": "markdown",
"id": "d6145250-5548-49a6-8b50-0bb7c5b454da",
"metadata": {
"editable": true,
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"tags": []
},
"source": [
"We will compute for different values of the adsorption height $z_0$.\n",
"\n",
"::::{tab-set}\n",
"\n",
":::{tab-item} <i class=\"fa-solid fa-circle-question\"></i> Quiz\n",
"Complete the script below to compute the ($\\theta,\\phi$) scan of the photodiffraction of O(1s) adsorbed on a *fcc* site on Rh(111) surface.\n",
"\n",
"```{literalinclude} RhO_tofill.py\n",
":lineno-match:\n",
":emphasize-lines: 6,8,12,13\n",
"```\n",
"\n",
"As proposed in the comments, add a loop to vary the adsorption height of Oxygen between 1.10 and 1.65 Å.\n",
"What is the bond length difference between to intensity maxima ?\n",
":::\n",
"\n",
"::::"
]
},
{
"cell_type": "markdown",
@ -571,6 +359,11 @@
"source": [
"```{toggle}\n",
"\n",
":::{literalinclude} RhO_completed.py\n",
":lineno-match:\n",
":emphasize-lines: 6,8,12,13\n",
":::\n",
"\n",
":::{figure-md} stereo-fig\n",
"<img src=\"RhO_fig2b.gif\" alt=\"Scattering factors\" width=\"600px\" align=\"center\">\n",
"\n",
@ -578,13 +371,16 @@
"on top of a fcc site of 3 Rh atoms at various altitudes {math}`z_0`\n",
":::\n",
"\n",
"\n",
"You can see on the stereographic projection 3 bright circles representing fringes of constructive interference between the direct O(1s) photoelectron wave and that backscattered by the Rhodium atoms. The center of these annular shapes changes from bright to dark due to the variation of the Oxygen atom height above the surface which changes the path difference.\n",
"\n",
"```"
]
},
{
"cell_type": "code",
"execution_count": null,
"id": "1e0b2cc9-bfd6-4abf-81b0-629c4d122141",
"id": "3621c545-3e3a-439c-ab91-a76202cf2644",
"metadata": {
"editable": true,
"slideshow": {
@ -612,7 +408,7 @@
"name": "python",
"nbconvert_exporter": "python",
"pygments_lexer": "ipython3",
"version": "3.11.13"
"version": "3.11.3"
}
},
"nbformat": 4,

24
msspecbook/Activity03/RhO.py Normal file
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@ -0,0 +1,24 @@
from msspec.calculator import MSSPEC
from ase.build import fcc111, add_adsorbate
import numpy as np
data = None
all_z = np.arange(1.10, 1.65, 0.05)
for zi, z0 in enumerate(all_z):
# construct the cluster
cluster = fcc111('Rh', size = (2,2,1))
cluster.pop(3)
add_adsorbate(cluster, 'O', z0, position='fcc')
cluster.emitter = len(cluster) - 1
# Define a calculator
calc = MSSPEC(spectroscopy='PED', algorithm='expansion')
calc.set_atoms(cluster)
# Compute
data = calc.get_theta_phi_scan(level='1s', kinetic_energy=723, data=data)
dset = data[-1]
dset.title = "{:d}) z = {:.2f} angstroms".format(zi, z0)
data.view()

25
msspecbook/Activity03/RhO_completed.py Normal file
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@ -0,0 +1,25 @@
from msspec.calculator import MSSPEC
from ase.build import fcc111, add_adsorbate
import numpy as np
data = None
all_z = np.arange(1.10, 1.65, 0.05)
for zi, z0 in enumerate(all_z):
# construct the cluster
cluster = fcc111('Rh', size = (2,2,1))
cluster.pop(3)
add_adsorbate(cluster, 'O', z0, position='fcc')
cluster.emitter = len(cluster) - 1
# Define a calculator for single scattering calculations
calc = MSSPEC(spectroscopy='PED', algorithm='expansion')
calc.calculation_parameters.scattering_order = 1
calc.set_atoms(cluster)
# Compute
data = calc.get_theta_phi_scan(level='1s', kinetic_energy=723, data=data)
dset = data[-1]
dset.title = "{:d}) z = {:.2f} angstroms".format(zi, z0)
data.view()

17
msspecbook/Activity03/RhO_sf.py Normal file
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@ -0,0 +1,17 @@
from ase import Atoms
from ase.visualize import view
from msspec.calculator import MSSPEC
# Create an atomic chain O-Rh
cluster = Atoms(['O', 'Rh'], positions = [(1,0,0), (0,0,4.)])
# Create a calculator
calc = MSSPEC(spectroscopy='PED')
calc.set_atoms(cluster)
cluster.emitter = 0
# Compute the scattering factor
data = calc.get_scattering_factors(kinetic_energy=723)
# Popup the results
data.view()

23
msspecbook/Activity03/RhO_tofill.py Normal file
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@ -0,0 +1,23 @@
from msspec.calculator import MSSPEC
from ase.build import fcc111, add_adsorbate
import numpy as np
data = None
all_z = ... # -> Define a list of z values for the adsorbate
for ... # -> Complete this for-loop over z values
# construct the cluster
cluster = fcc111('Rh', size = (2,2,1))
cluster.pop(3)
add_adsorbate(... # -> Put the oxygen atom on the fcc site
cluster.emitter = ... # -> Oxygen is the last atom we added, so the indice is...
# Define a calculator for single scattering calculations
calc = MSSPEC(spectroscopy='PED', algorithm='expansion')
calc.calculation_parameters.scattering_order = 1
calc.set_atoms(cluster)
# Compute
data = calc.get_theta_phi_scan(level='1s', kinetic_energy=723, data=data)
data.view()

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53
msspecbook/Activity04/Activity04.ipynb
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@ -11,13 +11,12 @@
"tags": []
},
"source": [
"# From single scattering to multiple scattering"
"# Activity 4: From single scattering to multiple scattering"
]
},
{
"cell_type": "code",
"execution_count": null,
"id": "2f4bc57a-1dbf-4b24-8660-f5866e2303ea",
"cell_type": "markdown",
"id": "12b10290-0b9b-497a-baba-e7ecb6543788",
"metadata": {
"editable": true,
"slideshow": {
@ -25,8 +24,48 @@
},
"tags": []
},
"outputs": [],
"source": []
"source": [
":::{figure-md} Ni-fig1\n",
"<img src=\"Ni_fig1.png\" alt=\"Ni chain\" width=\"600px\" align=\"center\">\n",
"\n",
"Polar scan of a Ni chain of 2-5 atoms for single and mutliple (5{sup}`th` order) scattering.\n",
":::"
]
},
{
"cell_type": "markdown",
"id": "4988e7d3-2ba3-470f-9676-8116348c30a1",
"metadata": {},
"source": [
":::{seealso}\n",
"based on this paper from M.-L. Xu *et al.*\n",
"[Phys. Rev. B **39** p8275 (1989)](https://doi.org/10.1103/PhysRevB.39.8275) \n",
":::"
]
},
{
"cell_type": "markdown",
"id": "b2aa92f1-3170-47f6-87c2-e7abffcbdb12",
"metadata": {},
"source": [
":::{literalinclude} Ni_chain.py\n",
":lineno-match:\n",
":::"
]
},
{
"cell_type": "markdown",
"id": "bbd682d1-d142-4ac5-872d-0b57f3deecb9",
"metadata": {},
"source": [
"::::{tab-set}\n",
"\n",
":::{tab-item} <i class=\"fa-solid fa-circle-question\"></i> Quiz\n",
"Some questions to answer\n",
":::\n",
"\n",
"::::"
]
}
],
"metadata": {
@ -45,7 +84,7 @@
"name": "python",
"nbconvert_exporter": "python",
"pygments_lexer": "ipython3",
"version": "3.11.13"
"version": "3.11.3"
}
},
"nbformat": 4,

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@ -0,0 +1,78 @@
# coding: utf-8
# import all we need and start by msspec
from msspec.calculator import MSSPEC
# we will build a simple atomic chain
from ase import Atom, Atoms
# we need some numpy functions
import numpy as np
symbol = 'Ni' # The kind of atom for the chain
orders = (1, 5) # We will run the calculation for single scattering
# and multiple scattering (5th diffusion order)
chain_lengths = (2,3,5) # We will run the calculation for differnt lengths
# of the atomic chain
a = 3.499 * np.sqrt(2)/2 # The distance bewteen 2 atoms
# Define an empty variable to store all the results
all_data = None
# 2 for nested loops over the chain length and the order of diffusion
for chain_length in chain_lengths:
for order in orders:
# We build the atomic chain by
# 1- stacking each atom one by one along the z axis
chain = Atoms([Atom(symbol, position = (0., 0., i*a)) for i in
range(chain_length)])
# 2- rotating the chain by 45 degrees with respect to the y axis
#chain.rotate('y', np.radians(45.))
chain.rotate(45., 'y')
# 3- setting a custom Muffin-tin radius of 1.5 angstroms for all
# atoms (needed if you want to enlarge the distance between
# the atoms while keeping the radius constant)
#[atom.set('mt_radius', 1.5) for atom in chain]
# 4- defining the absorber to be the first atom in the chain at
# x = y = z = 0
chain.absorber = 0
# We define a new PED calculator
calc = MSSPEC(spectroscopy = 'PED')
calc.set_atoms(chain)
# Here is how to tweak the scattering order
calc.calculation_parameters.scattering_order = order
# This line below is where we actually run the calculation
all_data = calc.get_theta_scan(level='3s', #kinetic_energy=1000.,
theta=np.arange(0., 80.), data=all_data)
# OPTIONAL, to improve the display of the data we will change the dataset
# default title as well as the plot title
t = "order {:d}, n = {:d}".format(order, chain_length) # A useful title
dset = all_data[-1] # get the last dataset
dset.title = t # change its title
# get its last view (there is only one defined for each dataset)
v = dset.views()[-1]
v.set_plot_options(title=t) # change the title of the figure
# OPTIONAL, set the same scale for all plots
# 1. iterate over all computed cross_sections to find the absolute minimum and
# maximum of the data
min_cs = max_cs = 0
for dset in all_data:
min_cs = min(min_cs, np.min(dset.cross_section))
max_cs = max(max_cs, np.max(dset.cross_section))
# 2. for each view in each dataset, change the scale accordingly
for dset in all_data:
v = dset.views()[-1]
v.set_plot_options(ylim=[min_cs, max_cs])
# Pop up the graphical window
all_data.view()
# You can end your script with the line below to remove the temporary
# folder needed for the calculation
calc.shutdown()

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msspecbook/Activity05/Activity05.ipynb
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@ -139,7 +139,7 @@
"\n",
":::{seealso}\n",
"based on this paper from M.V. Kuznetsov *et al.*\n",
"[Surface Science 606 (2012) 1760–1770](https://www.sciencedirect.com/science/article/pii/S0039602812002191)\n",
"[Surf. Sci. **606** p1760–70 (2012)](https://doi.org/10.1016/j.susc.2012.06.008)\n",
":::\n",
"\n",
"### Creating the TiSe{sub}`2` cluster\n",
@ -159,7 +159,7 @@
"tags": []
},
"source": [
":::{figure-md} RhO-fig\n",
":::{figure-md} TiSe2-fig\n",
"<img src=\"TiSe2_cell.jpg\" alt=\"TiSe2\" width=\"300px\" align=\"center\">\n",
"\n",
"Structure of 1T-TiSe<sub>2</sub> ($a_0=b_0=3.535$ Å, $c_0=6.004$ Å, $d=3.450$ Å, $D=2.554$ Å)\n",
@ -796,6 +796,8 @@
"tags": []
},
"source": [
"### Effect of the scattering order\n",
"\n",
"Use the line belows to create a calculator and compute a $\\theta$-$\\phi$ scan of the Ti(2p)\n",
"\n",
"```{literalinclude} TiSe2_1_tofill.py\n",
@ -846,7 +848,7 @@
"source": [
"```{toggle}\n",
"\n",
":::{figure-md} results-fig\n",
":::{figure-md} results-completed-fig\n",
"<img src=\"results_completed.jpg\" width=\"400px\" align=\"center\">\n",
"\n",
"$\\theta$-$\\phi$ scan of Ti(2p) at 1030 eV kinetic energy for an emitter in the first trilayer (left column) and in the second trilayer (right column). Each row correspond to a growing value for the `calc.calculation_parameters.scattering_order` parameter (from 1 to 5).\n",

33
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@ -0,0 +1,33 @@
{
"cells": [
{
"cell_type": "markdown",
"id": "c0a860db-0f72-4785-81f4-831e48b3a49f",
"metadata": {},
"source": [
"# Activity 6: Effect of the temperature"
]
}
],
"metadata": {
"kernelspec": {
"display_name": "Python 3 (ipykernel)",
"language": "python",
"name": "python3"
},
"language_info": {
"codemirror_mode": {
"name": "ipython",
"version": 3
},
"file_extension": ".py",
"mimetype": "text/x-python",
"name": "python",
"nbconvert_exporter": "python",
"pygments_lexer": "ipython3",
"version": "3.11.3"
}
},
"nbformat": 4,
"nbformat_minor": 5
}

41
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@ -0,0 +1,41 @@
{
"cells": [
{
"cell_type": "markdown",
"id": "42cfa8b1-20d2-47e4-a1f0-161c4517df2c",
"metadata": {},
"source": [
"# Activity 7: Large clusters and path filtering"
]
},
{
"cell_type": "code",
"execution_count": null,
"id": "e0df9191-52b9-4a42-9232-7fed2b63cc3a",
"metadata": {},
"outputs": [],
"source": []
}
],
"metadata": {
"kernelspec": {
"display_name": "Python 3 (ipykernel)",
"language": "python",
"name": "python3"
},
"language_info": {
"codemirror_mode": {
"name": "ipython",
"version": 3
},
"file_extension": ".py",
"mimetype": "text/x-python",
"name": "python",
"nbconvert_exporter": "python",
"pygments_lexer": "ipython3",
"version": "3.11.3"
}
},
"nbformat": 4,
"nbformat_minor": 5
}

41
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@ -0,0 +1,41 @@
{
"cells": [
{
"cell_type": "markdown",
"id": "2ff5929f-c066-496f-b078-0bbc2ab49428",
"metadata": {},
"source": [
"# Activity 8: Inequivalent emitters and the XPD of a substrate"
]
},
{
"cell_type": "code",
"execution_count": null,
"id": "1df76138-c957-4da2-bcc8-ec977c209b81",
"metadata": {},
"outputs": [],
"source": []
}
],
"metadata": {
"kernelspec": {
"display_name": "Python 3 (ipykernel)",
"language": "python",
"name": "python3"
},
"language_info": {
"codemirror_mode": {
"name": "ipython",
"version": 3
},
"file_extension": ".py",
"mimetype": "text/x-python",
"name": "python",
"nbconvert_exporter": "python",
"pygments_lexer": "ipython3",
"version": "3.11.3"
}
},
"nbformat": 4,
"nbformat_minor": 5
}

41
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@ -0,0 +1,41 @@
{
"cells": [
{
"cell_type": "markdown",
"id": "aa43e0e7-0c18-4750-9e2b-3a48f106d2ca",
"metadata": {},
"source": [
"# Activity 9: Comparing simulation and experiment with R-factors"
]
},
{
"cell_type": "code",
"execution_count": null,
"id": "b9b32bbf-7635-4e14-b246-468f2e74bb17",
"metadata": {},
"outputs": [],
"source": []
}
],
"metadata": {
"kernelspec": {
"display_name": "Python 3 (ipykernel)",
"language": "python",
"name": "python3"
},
"language_info": {
"codemirror_mode": {
"name": "ipython",
"version": 3
},
"file_extension": ".py",
"mimetype": "text/x-python",
"name": "python",
"nbconvert_exporter": "python",
"pygments_lexer": "ipython3",
"version": "3.11.3"
}
},
"nbformat": 4,
"nbformat_minor": 5
}

41
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@ -0,0 +1,41 @@
{
"cells": [
{
"cell_type": "markdown",
"id": "38d3e621-e866-43e1-9c92-f473d1e755c0",
"metadata": {},
"source": [
"# Activity 10: Auger Electron Diffraction"
]
},
{
"cell_type": "code",
"execution_count": null,
"id": "526d98f6-5a18-4ed9-9870-29b08b54e073",
"metadata": {},
"outputs": [],
"source": []
}
],
"metadata": {
"kernelspec": {
"display_name": "Python 3 (ipykernel)",
"language": "python",
"name": "python3"
},
"language_info": {
"codemirror_mode": {
"name": "ipython",
"version": 3
},
"file_extension": ".py",
"mimetype": "text/x-python",
"name": "python",
"nbconvert_exporter": "python",
"pygments_lexer": "ipython3",
"version": "3.11.3"
}
},
"nbformat": 4,
"nbformat_minor": 5
}

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@ -0,0 +1,41 @@
{
"cells": [
{
"cell_type": "markdown",
"id": "140adc62-2a15-4806-b6e1-1a0a0b7054e2",
"metadata": {},
"source": [
"# Activity 11: Spectral radius and convergence"
]
},
{
"cell_type": "code",
"execution_count": null,
"id": "8adb2f68-32bc-4e45-95b6-bd9fb7f96439",
"metadata": {},
"outputs": [],
"source": []
}
],
"metadata": {
"kernelspec": {
"display_name": "Python 3 (ipykernel)",
"language": "python",
"name": "python3"
},
"language_info": {
"codemirror_mode": {
"name": "ipython",
"version": 3
},
"file_extension": ".py",
"mimetype": "text/x-python",
"name": "python",
"nbconvert_exporter": "python",
"pygments_lexer": "ipython3",
"version": "3.11.3"
}
},
"nbformat": 4,
"nbformat_minor": 5
}

6
msspecbook/_config.yml
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@ -1,9 +1,9 @@
# Book settings
# Learn more at https://jupyterbook.org/customize/config.html
title: My sample book
author: The Jupyter Book Community
logo: logo.png
title: MsSpec Tour
author: Sylvain Tricot, Philippe Schieffer & Didier Sébilleau
logo: logo.jpg
# Force re-execution of notebooks on each build.
# See https://jupyterbook.org/content/execute.html

14
msspecbook/_toc.yml
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@ -5,6 +5,14 @@ format: jb-book
root: intro
chapters:
- file: Activity01/Activity01
#- file: Activity02/Activity02
#- file: Activity03/Activity03
- file: Activity02/Activity02
- file: Activity03/Activity03
- file: Activity04/Activity04
- file: Activity05/Activity05
- file: Activity06/Activity06
- file: Activity07/Activity07
- file: Activity08/Activity08
- file: Activity09/Activity09
- file: Activity10/Activity10
- file: Activity11/Activity11
- file: backmatter

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@ -0,0 +1,7 @@
# Final word
## How to install MsSpec
## Future developpements
## Our work

11
msspecbook/intro.md
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@ -1,11 +1,10 @@
# Welcome to your Jupyter Book
# Welcome to this small MsSpec tour
This is a small sample book to give you a feel for how book content is
structured.
It shows off a few of the major file types, as well as some sample content.
It does not go in-depth into any particular topic - check out [the Jupyter Book documentation](https://jupyterbook.org) for more information.
Through various activities of growing difficulty, you will explore the features offered by the MsSpec
software for modelling various electron spectroscopies using the multiple scattering theory.
Check out the content pages bundled with this sample book to see more.
We will focus on photoelectron diffraction, since the technique brings together all the
concepts needed to learn how to perform simulation with MsSpec.
```{tableofcontents}
```

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