From 87ed2136b5ba8c4e4d70368cb9ceac7a68bcf840 Mon Sep 17 00:00:00 2001 From: Sylvain Tricot Date: Tue, 22 Jul 2025 18:27:19 +0200 Subject: [PATCH] Add material folder This folder will contain files for the students. It will be strored elsewhere. --- msspecbook/material/Activity01/copper.cif | 51 ++++ msspecbook/material/Activity01/cu.py | 24 ++ .../Activity02/PhysRevB.55.R16061.pdf | Bin 0 -> 103886 bytes msspecbook/material/Activity02/SbAg.py | 55 ++++ msspecbook/material/Activity02/data.txt | 121 +++++++++ msspecbook/material/Activity03/RhO_sf.py | 17 ++ msspecbook/material/Activity03/RhO_tofill.py | 23 ++ .../Activity05/SurfSci_606_p1760_(2012).pdf | Bin 0 -> 2349836 bytes .../material/Activity05/TiSe2_1_tofill.py | 40 +++ .../material/Activity06/Cu_temperature.py | 126 +++++++++ .../material/Activity06/PhysRevB.34.6784.pdf | Bin 0 -> 2024524 bytes msspecbook/material/Activity07/Si001.py | 56 ++++ msspecbook/material/Activity08/AlN.py | 127 +++++++++ msspecbook/material/Activity09/COFe.py | 77 ++++++ .../material/Activity09/experimental_data.txt | 250 ++++++++++++++++++ msspecbook/material/Activity10/COFe_mp.py | 96 +++++++ .../material/Activity10/experimental_data.txt | 250 ++++++++++++++++++ 17 files changed, 1313 insertions(+) create mode 100644 msspecbook/material/Activity01/copper.cif create mode 100644 msspecbook/material/Activity01/cu.py create mode 100644 msspecbook/material/Activity02/PhysRevB.55.R16061.pdf create mode 100644 msspecbook/material/Activity02/SbAg.py create mode 100644 msspecbook/material/Activity02/data.txt create mode 100644 msspecbook/material/Activity03/RhO_sf.py create mode 100644 msspecbook/material/Activity03/RhO_tofill.py create mode 100644 msspecbook/material/Activity05/SurfSci_606_p1760_(2012).pdf create mode 100644 msspecbook/material/Activity05/TiSe2_1_tofill.py create mode 100644 msspecbook/material/Activity06/Cu_temperature.py create mode 100644 msspecbook/material/Activity06/PhysRevB.34.6784.pdf create mode 100644 msspecbook/material/Activity07/Si001.py create mode 100644 msspecbook/material/Activity08/AlN.py create mode 100644 msspecbook/material/Activity09/COFe.py create mode 100644 msspecbook/material/Activity09/experimental_data.txt create mode 100644 msspecbook/material/Activity10/COFe_mp.py create mode 100644 msspecbook/material/Activity10/experimental_data.txt diff --git a/msspecbook/material/Activity01/copper.cif b/msspecbook/material/Activity01/copper.cif new file mode 100644 index 0000000..0490639 --- /dev/null +++ b/msspecbook/material/Activity01/copper.cif @@ -0,0 +1,51 @@ +data_image0 +_chemical_formula_structural Cu26 +_chemical_formula_sum "Cu26" +_cell_length_a 14.4 +_cell_length_b 14.4 +_cell_length_c 7.2 +_cell_angle_alpha 90.0 +_cell_angle_beta 90.0 +_cell_angle_gamma 90.0 + +_space_group_name_H-M_alt "P 1" +_space_group_IT_number 1 + +loop_ + _space_group_symop_operation_xyz + 'x, y, z' + +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + Cu Cu1 1.0 0.25 0.5 0.37500000000000017 1.0000 + Cu Cu2 1.0 0.25 0.5 0.8750000000000001 1.0000 + Cu Cu3 1.0 0.3750000000000001 0.37500000000000017 0.37500000000000017 1.0000 + Cu Cu4 1.0 0.5 0.24999999999999992 0.37500000000000017 1.0000 + Cu Cu5 1.0 0.5 0.37500000000000017 0.12499999999999996 1.0000 + Cu Cu6 1.0 0.3750000000000001 0.37500000000000017 0.8750000000000001 1.0000 + Cu Cu7 1.0 0.5 0.24999999999999992 0.8750000000000001 1.0000 + Cu Cu8 1.0 0.5 0.37500000000000017 0.625 1.0000 + Cu Cu9 1.0 0.3750000000000001 0.5 0.12499999999999996 1.0000 + Cu Cu10 1.0 0.3750000000000001 0.6249999999999999 0.37500000000000017 1.0000 + Cu Cu11 1.0 0.5 0.5 0.37500000000000017 1.0000 + Cu Cu12 1.0 0.5 0.6249999999999999 0.12499999999999996 1.0000 + Cu Cu13 1.0 0.3750000000000001 0.5 0.625 1.0000 + Cu Cu14 1.0 0.3750000000000001 0.6249999999999999 0.8750000000000001 1.0000 + Cu Cu15 1.0 0.5 0.5 0.8750000000000001 1.0000 + Cu Cu16 1.0 0.5 0.6249999999999999 0.625 1.0000 + Cu Cu17 1.0 0.5 0.7500000000000003 0.37500000000000017 1.0000 + Cu Cu18 1.0 0.5 0.7500000000000003 0.8750000000000001 1.0000 + Cu Cu19 1.0 0.6249999999999999 0.37500000000000017 0.37500000000000017 1.0000 + Cu Cu20 1.0 0.6249999999999999 0.37500000000000017 0.8750000000000001 1.0000 + Cu Cu21 1.0 0.6249999999999999 0.5 0.12499999999999996 1.0000 + Cu Cu22 1.0 0.6249999999999999 0.6249999999999999 0.37500000000000017 1.0000 + Cu Cu23 1.0 0.7500000000000003 0.5 0.37500000000000017 1.0000 + Cu Cu24 1.0 0.6249999999999999 0.5 0.625 1.0000 + Cu Cu25 1.0 0.6249999999999999 0.6249999999999999 0.8750000000000001 1.0000 + Cu Cu26 1.0 0.7500000000000003 0.5 0.8750000000000001 1.0000 diff --git a/msspecbook/material/Activity01/cu.py b/msspecbook/material/Activity01/cu.py new file mode 100644 index 0000000..749851d --- /dev/null +++ b/msspecbook/material/Activity01/cu.py @@ -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() diff --git a/msspecbook/material/Activity02/PhysRevB.55.R16061.pdf b/msspecbook/material/Activity02/PhysRevB.55.R16061.pdf new file mode 100644 index 0000000000000000000000000000000000000000..9625e08617201256ecdefc35f64bbb9f8f24e623 GIT binary patch literal 103886 zcmZsB2V7Ij@;@RVL_iRvi4q9C_uhN&O=6 z-h|kTXt?;9>!?E%6(J%v-acU-rhz^IVNiQfVL2&LDX17!OjuM_&JiM_}cS8c~zZ#lC3E+gcBIZzg0!dP$Pzh0SsHBV-lt8xi-%Uk~p#*CG1LN%Z zjEJ*t|A`?XCVB=UB`y7LkhA^>Js3j?BmWPOv*&+<5GLZ^gow-hNr;Su++T$J)jt74 z?!Pe3p8prd86gCaGeZ6a@>l-^5W>6vq~y+u^53-lMZy`(84Lb7vws%+ zPnbW+k^N6{{-)v#=)YO?XTd*!{)0)9vVU>uU*r0ljx(UY=K9~f{D zn2D08Cm*LNmz$oCtev~3n-sUiO}H$ljF+&gq4Ny`D}7@fbyJ6+KyxLyf~FsjDX%3J 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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 = 0 +calc.source_parameters.phi = 0 + +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] (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 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factor +data = calc.get_scattering_factors(kinetic_energy=723) + +# Popup the results +data.view() diff --git a/msspecbook/material/Activity03/RhO_tofill.py b/msspecbook/material/Activity03/RhO_tofill.py new file mode 100644 index 0000000..b0ed36a --- /dev/null +++ b/msspecbook/material/Activity03/RhO_tofill.py @@ -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) + + # 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