├── LiquidDiffract ├── core │ ├── __init__.py │ └── peak_fit.py ├── resources │ ├── __init__.py │ ├── docs │ │ ├── __init__.py │ │ ├── fitting_region.png │ │ ├── optimal_n_iter.png │ │ ├── 4_and_25_iterations.png │ │ ├── chi_squared_minimum_map.png │ │ └── LiquidDiffract v1.1.6-dev_refinement_tab.png │ ├── icons │ │ ├── __init__.py │ │ ├── info.png │ │ ├── logo.png │ │ ├── browser.png │ │ ├── config.png │ │ ├── gs_icon.png │ │ └── run_tool.png │ ├── hubbel_compton │ │ ├── __init__.py │ │ ├── Ac.npy │ │ ├── Ag.npy │ │ ├── Al.npy │ │ ├── Am.npy │ │ ├── Ar.npy │ │ ├── As.npy │ │ ├── At.npy │ │ ├── Au.npy │ │ ├── B.npy │ │ ├── Ba.npy │ │ ├── Be.npy │ │ ├── Bi.npy │ │ ├── Bk.npy │ │ ├── Br.npy │ │ ├── C.npy │ │ ├── Ca.npy │ │ ├── Cd.npy │ │ ├── Ce.npy │ │ ├── Cf.npy │ │ ├── Cl.npy │ │ ├── Cm.npy │ │ ├── Co.npy │ │ ├── Cr.npy │ │ ├── Cs.npy │ │ ├── Cu.npy │ │ ├── Dy.npy │ │ ├── Er.npy │ │ ├── Es.npy │ │ ├── Eu.npy │ │ ├── F.npy │ │ ├── Fe.npy │ │ ├── Fm.npy │ │ ├── Fr.npy │ │ ├── Ga.npy │ │ ├── Gd.npy │ │ ├── Ge.npy │ │ ├── H.npy │ │ ├── He.npy │ │ ├── Hf.npy │ │ ├── Hg.npy │ │ ├── Ho.npy │ │ ├── I.npy │ │ ├── In.npy │ │ ├── Ir.npy │ │ ├── K.npy │ │ ├── Kr.npy │ │ ├── La.npy │ │ ├── Li.npy │ │ ├── Lu.npy │ │ ├── Mg.npy │ │ ├── Mn.npy │ │ ├── Mo.npy │ │ ├── N.npy │ │ ├── Na.npy │ │ ├── Nb.npy │ │ ├── Nd.npy │ │ ├── Ne.npy │ │ ├── Ni.npy │ │ ├── Np.npy │ │ ├── O.npy │ │ ├── Os.npy │ │ ├── P.npy │ │ ├── Pa.npy │ │ ├── Pb.npy │ │ ├── Pd.npy │ │ ├── Pm.npy │ │ ├── Po.npy │ │ ├── Pr.npy │ │ ├── Pt.npy │ │ ├── Pu.npy │ │ ├── Ra.npy │ │ ├── Rb.npy │ │ ├── Re.npy │ │ ├── Rh.npy │ │ ├── Rn.npy │ │ ├── Ru.npy │ │ ├── S.npy │ │ ├── Sb.npy │ │ ├── Sc.npy │ │ ├── Se.npy │ │ ├── Si.npy │ │ ├── Sm.npy │ │ ├── Sn.npy │ │ ├── Sr.npy │ │ ├── Ta.npy │ │ ├── Tb.npy │ │ ├── Tc.npy │ │ ├── Te.npy │ │ ├── Th.npy │ │ ├── Ti.npy │ │ ├── Tl.npy │ │ ├── Tm.npy │ │ ├── U.npy │ │ ├── V.npy │ │ ├── W.npy │ │ ├── Xe.npy │ │ ├── Y.npy │ │ ├── Yb.npy │ │ ├── Zn.npy │ │ └── Zr.npy │ ├── pt_data.npy │ ├── mass_data.npy │ ├── form_factors.npy │ └── human_readable │ │ ├── hubbel_compton │ │ ├── Al.cmp │ │ ├── Am.cmp │ │ ├── Ar.cmp │ │ ├── As.cmp │ │ ├── At.cmp │ │ ├── Au.cmp │ │ ├── B.cmp │ │ ├── Ba.cmp │ │ ├── Be.cmp │ │ ├── Bi.cmp │ │ ├── Bk.cmp │ │ ├── Br.cmp │ │ ├── C.cmp │ │ ├── Ca.cmp │ │ ├── Cd.cmp │ │ ├── Ce.cmp │ │ ├── Cf.cmp │ │ ├── Cl.cmp │ │ ├── Cm.cmp │ │ ├── Co.cmp │ │ ├── Cr.cmp │ │ ├── Cs.cmp │ │ ├── Cu.cmp │ │ ├── Dy.cmp │ │ ├── Er.cmp │ │ ├── Es.cmp │ │ ├── Eu.cmp │ │ ├── F.cmp │ │ ├── Fe.cmp │ │ ├── Fm.cmp │ │ ├── Fr.cmp │ │ ├── Ga.cmp │ │ ├── Gd.cmp │ │ ├── Ge.cmp │ │ ├── He.cmp │ │ ├── Hf.cmp │ │ ├── Hg.cmp │ │ ├── Ho.cmp │ │ ├── I.cmp │ │ ├── In.cmp │ │ ├── Ir.cmp │ │ ├── K.cmp │ │ ├── Kr.cmp │ │ ├── La.cmp │ │ ├── Li.cmp │ │ ├── Lu.cmp │ │ ├── Mg.cmp │ │ ├── Mn.cmp │ │ ├── Mo.cmp │ │ ├── N.cmp │ │ ├── Na.cmp │ │ ├── Nb.cmp │ │ ├── Nd.cmp │ │ ├── Ne.cmp │ │ ├── Ni.cmp │ │ ├── Np.cmp │ │ ├── O.cmp │ │ ├── Os.cmp │ │ ├── P.cmp │ │ ├── Pa.cmp │ │ ├── Pb.cmp │ │ ├── Pd.cmp │ │ ├── Pm.cmp │ │ ├── Po.cmp │ │ ├── Pr.cmp │ │ ├── Pt.cmp │ │ ├── Pu.cmp │ │ ├── Ra.cmp │ │ ├── Rb.cmp │ │ ├── Re.cmp │ │ ├── Rh.cmp │ │ ├── Rn.cmp │ │ ├── Ru.cmp │ │ ├── S.cmp │ │ ├── Sb.cmp │ │ ├── Sc.cmp │ │ ├── Se.cmp │ │ ├── Si.cmp │ │ ├── Sm.cmp │ │ ├── Sn.cmp │ │ ├── Sr.cmp │ │ ├── Ta.cmp │ │ ├── Tb.cmp │ │ ├── Tc.cmp │ │ ├── Te.cmp │ │ ├── Th.cmp │ │ ├── Ti.cmp │ │ ├── Tl.cmp │ │ ├── Tm.cmp │ │ ├── U.cmp │ │ ├── V.cmp │ │ ├── W.cmp │ │ ├── Xe.cmp │ │ ├── Y.cmp │ │ ├── Yb.cmp │ │ ├── Zn.cmp │ │ ├── Zr.cmp │ │ ├── Ac.cmp │ │ ├── Ag.cmp │ │ └── H.cmp │ │ └── mass_data.dat ├── scripts │ ├── __init__.py │ ├── ld_launcher.py │ └── brute.py ├── gui │ └── __init__.py ├── version.py ├── __init__.py └── LiquidDiffract.py ├── tests ├── __init__.py ├── core │ ├── __init__.py │ └── test_peak_fit.py ├── data │ ├── Dr_initial_Ga.npy │ ├── SQ_initial_Ga.npy │ ├── gaussian_Si_O.npy │ ├── iQ_refined_Ga.npy │ ├── atomic_ff_Ga_0-12.npy │ ├── atomic_ff_Si_0-12.npy │ ├── 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/LiquidDiffract/resources/docs/LiquidDiffract v1.1.6-dev_refinement_tab.png: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/bjheinen/LiquidDiffract/HEAD/LiquidDiffract/resources/docs/LiquidDiffract v1.1.6-dev_refinement_tab.png -------------------------------------------------------------------------------- /.gitignore: -------------------------------------------------------------------------------- 1 | # Compiled python modules. 2 | *.pyc 3 | # Temp files 4 | *~ 5 | # Build directory 6 | dist 7 | # egg 8 | LiquidDiffract.egg-info 9 | # Local files 10 | .directory 11 | # Refinement logs generated during tests 12 | LiquidDiffract/scripts/refinement.log 13 | -------------------------------------------------------------------------------- /LiquidDiffract/scripts/ld_launcher.py: -------------------------------------------------------------------------------- 1 | #!/usr/bin/env python3 2 | # -*- coding: utf-8 -*- 3 | ''' 4 | Fallback launcher script for LiquidDiffract! 5 | Run python ld_launcher.py 6 | 7 | ''' 8 | __author__ = 'Benedict J. Heinen' 9 | __copyright__ = 'Copyright 2023, Benedict J. Heinen' 10 | __license__ = 'GNU GPL v3' 11 | __email__ = 'benedict.heinen@gmail.com' 12 | 13 | from LiquidDiffract.LiquidDiffract import main 14 | main() 15 | -------------------------------------------------------------------------------- /tests/test_version.py: -------------------------------------------------------------------------------- 1 | # -*- coding: utf-8 -*- 2 | __author__ = "Benedict J. Heinen" 3 | __copyright__ = "Copyright 2023, Benedict J. Heinen" 4 | __email__ = "benedict.heinen@gmail.com" 5 | 6 | import unittest 7 | import warnings 8 | from packaging.version import Version 9 | 10 | class TestVersionFile(unittest.TestCase): 11 | def test_appname(self): 12 | from LiquidDiffract.version import __appname__ 13 | self.assertEqual(__appname__, 'LiquidDiffract') 14 | def test_version(self): 15 | from LiquidDiffract.version import __version__ 16 | # Version numbers on dev branch like '1.2.7-dev' 17 | # Check if version number still -dev and warn if true 18 | self.assertGreater(len(__version__), 4) 19 | try: 20 | self.assertTrue(Version(__version__)) 21 | except InvalidVersion: 22 | self.fail("Version number invalid!") 23 | if 'dev' in __version__ or not __version__[-1].isdigit(): 24 | warnings.warn(f'Version number not in release format| v: {__version__}') 25 | 26 | if __name__ == "__main__": 27 | unittest.main() -------------------------------------------------------------------------------- /LiquidDiffract/__init__.py: -------------------------------------------------------------------------------- 1 | # -*- coding: utf-8 -*- 2 | ''' 3 | LiquidDiffract 4 | ============== 5 | 6 | LiquidDiffract is a graphical data analysis application for processing 7 | experimental total X-ray diffraction data of liquids and disordered solids. 8 | 9 | LiquidDiffract can perform background subtraction,fourier transformation, 10 | numerical optimisation/normalisation of the quantitative structure factor, 11 | and estimation of sample density. 12 | 13 | The sub-package LiquidDiffract.core provides useful functions for common 14 | numerical operations on total diffraction data. 15 | 16 | Core functions available from LiquidDiffract.core.core 17 | 18 | >>> import LiquidDiffract.core.core 19 | >>> help(LiquidDiffract.core.core) 20 | 21 | Additional utilities from LiquidDiffract.core.data_utils 22 | 23 | >>> import LiquidDiffract.core.data_utils 24 | >>> help(LiquidDiffract.core.data_utils) 25 | 26 | 27 | Please see the documentation on the LiquidDiffract homepage for more details. 28 | 29 | 30 | Copyright (c) 2019 Benedict J. Heinen 31 | 32 | Licensed under the GNU General Public License (GPL), version 3 or later. 33 | 34 | ''' 35 | from LiquidDiffract.version import __version__ 36 | -------------------------------------------------------------------------------- /LiquidDiffract/LiquidDiffract.py: -------------------------------------------------------------------------------- 1 | #!/usr/bin/env python3 2 | # -*- coding: utf-8 -*- 3 | ''' 4 | LiquidDiffract application loader script 5 | 6 | ''' 7 | __author__ = 'Benedict J. Heinen' 8 | __copyright__ = 'Copyright 2018-2024, Benedict J. Heinen' 9 | __license__ = 'Gnu GPL v3' 10 | __email__ = 'benedict.heinen@gmail.com' 11 | 12 | import sys 13 | import os 14 | from importlib.util import find_spec 15 | # Check for QT_API environment variable, default to PyQt6 if available 16 | if os.environ.get('QT_API') is None: 17 | if find_spec('PyQt6'): 18 | os.environ['QT_API'] = 'PyQt6' 19 | from qtpy.QtWidgets import QApplication 20 | # Get Qt API info from qtpy 21 | from qtpy import QT_VERSION, API_NAME 22 | import LiquidDiffract.gui.main_widget 23 | # Get version number from version.py 24 | from LiquidDiffract.version import __version__, __appname__ 25 | 26 | def main(): 27 | '''Launch the GUI''' 28 | app = QApplication(sys.argv) 29 | screen_size = app.primaryScreen().size() 30 | print(f'{__appname__} v{__version__}') 31 | print(f'Using Qt v{QT_VERSION} with {API_NAME}') 32 | print(f'{__copyright__}\n') 33 | _ = LiquidDiffract.gui.main_widget.App(screen_size) 34 | sys.exit(app.exec()) 35 | 36 | 37 | if __name__ == '__main__': 38 | main() 39 | -------------------------------------------------------------------------------- /.github/workflows/run-tests.yml: -------------------------------------------------------------------------------- 1 | # Workflow to run tests on push to develop. Runs tests on python 3.9/3.10/3.11/3.12 and linux/windows/mac-os 2 | 3 | name: run-tests 4 | 5 | on: 6 | push: 7 | branches: 8 | - develop 9 | pull_request: 10 | workflow_dispatch: 11 | 12 | jobs: 13 | test-build: 14 | name: test-build 15 | runs-on: ${{ matrix.os }} 16 | 17 | strategy: 18 | fail-fast: false 19 | matrix: 20 | os: [ubuntu-latest, macos-latest, windows-latest] 21 | python-version: ["3.8", "3.9", "3.10", "3.11", "3.12"] 22 | 23 | steps: 24 | - uses: actions/checkout@v3 25 | - name: Set up Python ${{ matrix.python-version }} 26 | uses: actions/setup-python@v4 27 | with: 28 | python-version: ${{ matrix.python-version }} 29 | - name: Install dependencies 30 | run: | 31 | python -m pip install --upgrade pip 32 | python -m pip install --upgrade setuptools 33 | python --version 34 | - name: Build LiquidDiffract 35 | run: | 36 | # Install LiquidDiffract in development mode 37 | echo "Installing LiquidDiffract in development mode ..." 38 | python -m pip install -e . 39 | echo "" 40 | - name: Run tests 41 | run: | 42 | python -m unittest discover -v -s ./tests 43 | -------------------------------------------------------------------------------- /LiquidDiffract/resources/human_readable/hubbel_compton/Al.cmp: -------------------------------------------------------------------------------- 1 | Q f(q) Comp 2 | 0 1.30E+01 0 3 | 5.00E-03 1.30E+01 1.00E-02 4 | 1.00E-02 1.30E+01 3.90E-02 5 | 1.50E-02 1.29E+01 8.71E-02 6 | 2.00E-02 1.29E+01 1.53E-01 7 | 2.50E-02 1.28E+01 2.35E-01 8 | 3.00E-02 1.28E+01 3.33E-01 9 | 4.00E-02 1.26E+01 5.64E-01 10 | 5.00E-02 1.24E+01 8.32E-01 11 | 7.00E-02 1.20E+01 1.42E+00 12 | 9.00E-02 1.15E+01 2.00E+00 13 | 1.00E-01 1.12E+01 2.26E+00 14 | 1.25E-01 1.06E+01 2.85E+00 15 | 1.50E-01 1.01E+01 3.32E+00 16 | 1.75E-01 9.57E+00 3.71E+00 17 | 2.00E-01 9.16E+00 4.05E+00 18 | 2.50E-01 8.46E+00 4.65E+00 19 | 3.00E-01 7.87E+00 5.25E+00 20 | 4.00E-01 6.76E+00 6.44E+00 21 | 5.00E-01 5.69E+00 7.52E+00 22 | 6.00E-01 4.70E+00 8.46E+00 23 | 7.00E-01 3.87E+00 9.23E+00 24 | 8.00E-01 3.21E+00 9.83E+00 25 | 9.00E-01 2.70E+00 1.03E+01 26 | 1.00E+00 2.32E+00 1.07E+01 27 | 1.25E+00 1.75E+00 1.12E+01 28 | 1.50E+00 1.48E+00 1.16E+01 29 | 2.00E+00 1.19E+00 1.21E+01 30 | 2.50E+00 9.76E-01 1.24E+01 31 | 3.00E+00 7.93E-01 1.27E+01 32 | 3.50E+00 6.11E-01 1.28E+01 33 | 4.00E+00 5.03E-01 1.29E+01 34 | 5.00E+00 2.86E-01 1.30E+01 35 | 6.00E+00 1.77E-01 1.30E+01 36 | 7.00E+00 1.13E-01 1.30E+01 37 | -------------------------------------------------------------------------------- /LiquidDiffract/resources/human_readable/hubbel_compton/Am.cmp: -------------------------------------------------------------------------------- 1 | Q f(q) Comp 2 | 0 9.50E+01 0 3 | 5.00E-03 9.50E+01 3.30E-02 4 | 1.00E-02 9.49E+01 1.29E-01 5 | 1.50E-02 9.48E+01 2.86E-01 6 | 2.00E-02 9.47E+01 4.96E-01 7 | 2.50E-02 9.45E+01 7.51E-01 8 | 3.00E-02 9.43E+01 1.04E+00 9 | 4.00E-02 9.37E+01 1.70E+00 10 | 5.00E-02 9.31E+01 2.40E+00 11 | 7.00E-02 9.16E+01 3.78E+00 12 | 9.00E-02 9.00E+01 5.09E+00 13 | 1.00E-01 8.91E+01 5.75E+00 14 | 1.25E-01 8.70E+01 7.39E+00 15 | 1.50E-01 8.47E+01 9.07E+00 16 | 1.75E-01 8.24E+01 1.07E+01 17 | 2.00E-01 8.00E+01 1.23E+01 18 | 2.50E-01 7.53E+01 1.52E+01 19 | 3.00E-01 7.08E+01 1.80E+01 20 | 4.00E-01 6.30E+01 2.30E+01 21 | 5.00E-01 5.66E+01 2.74E+01 22 | 6.00E-01 5.11E+01 3.14E+01 23 | 7.00E-01 4.64E+01 3.52E+01 24 | 8.00E-01 4.24E+01 3.87E+01 25 | 9.00E-01 3.90E+01 4.20E+01 26 | 1.00E+00 3.60E+01 4.51E+01 27 | 1.25E+00 2.99E+01 5.13E+01 28 | 1.50E+00 2.48E+01 5.61E+01 29 | 2.00E+00 1.75E+01 6.35E+01 30 | 2.50E+00 1.38E+01 6.94E+01 31 | 3.00E+00 1.18E+01 7.41E+01 32 | 3.50E+00 9.87E+00 7.77E+01 33 | 4.00E+00 8.50E+00 8.04E+01 34 | 5.00E+00 5.76E+00 8.42E+01 35 | 6.00E+00 4.54E+00 8.68E+01 36 | 7.00E+00 3.85E+00 8.86E+01 37 | -------------------------------------------------------------------------------- /LiquidDiffract/resources/human_readable/hubbel_compton/Ar.cmp: -------------------------------------------------------------------------------- 1 | Q f(q) Comp 2 | 0 1.80E+01 0 3 | 5.00E-03 1.80E+01 6.00E-03 4 | 1.00E-02 1.80E+01 2.40E-02 5 | 1.50E-02 1.80E+01 5.42E-02 6 | 2.00E-02 1.79E+01 9.59E-02 7 | 2.50E-02 1.79E+01 1.49E-01 8 | 3.00E-02 1.78E+01 2.13E-01 9 | 4.00E-02 1.77E+01 3.73E-01 10 | 5.00E-02 1.75E+01 5.71E-01 11 | 7.00E-02 1.71E+01 1.06E+00 12 | 9.00E-02 1.66E+01 1.64E+00 13 | 1.00E-01 1.63E+01 1.96E+00 14 | 1.25E-01 1.55E+01 2.76E+00 15 | 1.50E-01 1.46E+01 3.56E+00 16 | 1.75E-01 1.37E+01 4.32E+00 17 | 2.00E-01 1.29E+01 5.03E+00 18 | 2.50E-01 1.14E+01 6.30E+00 19 | 3.00E-01 1.02E+01 7.37E+00 20 | 4.00E-01 8.54E+00 9.00E+00 21 | 5.00E-01 7.56E+00 1.01E+01 22 | 6.00E-01 6.86E+00 1.10E+01 23 | 7.00E-01 6.24E+00 1.17E+01 24 | 8.00E-01 5.62E+00 1.24E+01 25 | 9.00E-01 5.02E+00 1.31E+01 26 | 1.00E+00 4.44E+00 1.36E+01 27 | 1.25E+00 3.23E+00 1.47E+01 28 | 1.50E+00 2.42E+00 1.55E+01 29 | 2.00E+00 1.60E+00 1.63E+01 30 | 2.50E+00 1.29E+00 1.68E+01 31 | 3.00E+00 1.13E+00 1.71E+01 32 | 3.50E+00 9.67E-01 1.74E+01 33 | 4.00E+00 8.41E-01 1.76E+01 34 | 5.00E+00 5.89E-01 1.78E+01 35 | 6.00E+00 4.13E-01 1.79E+01 36 | 7.00E+00 2.87E-01 1.80E+01 37 | -------------------------------------------------------------------------------- /LiquidDiffract/resources/human_readable/hubbel_compton/As.cmp: -------------------------------------------------------------------------------- 1 | Q f(q) Comp 2 | 0 3.30E+01 0 3 | 5.00E-03 3.30E+01 1.00E-02 4 | 1.00E-02 3.30E+01 4.00E-02 5 | 1.50E-02 3.29E+01 9.03E-02 6 | 2.00E-02 3.29E+01 1.59E-01 7 | 2.50E-02 3.28E+01 2.46E-01 8 | 3.00E-02 3.27E+01 3.50E-01 9 | 4.00E-02 3.25E+01 6.04E-01 10 | 5.00E-02 3.23E+01 9.09E-01 11 | 7.00E-02 3.16E+01 1.62E+00 12 | 9.00E-02 3.09E+01 2.40E+00 13 | 1.00E-01 3.05E+01 2.79E+00 14 | 1.25E-01 2.94E+01 3.76E+00 15 | 1.50E-01 2.83E+01 4.68E+00 16 | 1.75E-01 2.72E+01 5.54E+00 17 | 2.00E-01 2.62E+01 6.37E+00 18 | 2.50E-01 2.43E+01 7.88E+00 19 | 3.00E-01 2.27E+01 9.24E+00 20 | 4.00E-01 1.97E+01 1.17E+01 21 | 5.00E-01 1.70E+01 1.38E+01 22 | 6.00E-01 1.45E+01 1.58E+01 23 | 7.00E-01 1.24E+01 1.75E+01 24 | 8.00E-01 1.07E+01 1.91E+01 25 | 9.00E-01 9.33E+00 2.04E+01 26 | 1.00E+00 8.33E+00 2.16E+01 27 | 1.25E+00 6.75E+00 2.39E+01 28 | 1.50E+00 5.86E+00 2.56E+01 29 | 2.00E+00 4.54E+00 2.78E+01 30 | 2.50E+00 3.39E+00 2.93E+01 31 | 3.00E+00 2.66E+00 3.02E+01 32 | 3.50E+00 1.93E+00 3.08E+01 33 | 4.00E+00 1.69E+00 3.12E+01 34 | 5.00E+00 1.22E+00 3.18E+01 35 | 6.00E+00 1.03E+00 3.22E+01 36 | 7.00E+00 8.86E-01 3.24E+01 37 | -------------------------------------------------------------------------------- /LiquidDiffract/resources/human_readable/hubbel_compton/At.cmp: -------------------------------------------------------------------------------- 1 | Q f(q) Comp 2 | 0 8.50E+01 0 3 | 5.00E-03 8.50E+01 1.76E-02 4 | 1.00E-02 8.49E+01 6.60E-02 5 | 1.50E-02 8.49E+01 1.48E-01 6 | 2.00E-02 8.48E+01 2.61E-01 7 | 2.50E-02 8.46E+01 4.03E-01 8 | 3.00E-02 8.45E+01 5.74E-01 9 | 4.00E-02 8.41E+01 9.92E-01 10 | 5.00E-02 8.36E+01 1.50E+00 11 | 7.00E-02 8.23E+01 2.69E+00 12 | 9.00E-02 8.08E+01 4.02E+00 13 | 1.00E-01 8.00E+01 4.70E+00 14 | 1.25E-01 7.78E+01 6.41E+00 15 | 1.50E-01 7.55E+01 8.08E+00 16 | 1.75E-01 7.33E+01 9.69E+00 17 | 2.00E-01 7.11E+01 1.12E+01 18 | 2.50E-01 6.71E+01 1.41E+01 19 | 3.00E-01 6.34E+01 1.65E+01 20 | 4.00E-01 5.66E+01 2.10E+01 21 | 5.00E-01 5.06E+01 2.52E+01 22 | 6.00E-01 4.54E+01 2.92E+01 23 | 7.00E-01 4.11E+01 3.29E+01 24 | 8.00E-01 3.74E+01 3.61E+01 25 | 9.00E-01 3.42E+01 3.90E+01 26 | 1.00E+00 3.13E+01 4.15E+01 27 | 1.25E+00 2.51E+01 4.66E+01 28 | 1.50E+00 2.04E+01 5.11E+01 29 | 2.00E+00 1.51E+01 5.84E+01 30 | 2.50E+00 1.24E+01 6.40E+01 31 | 3.00E+00 1.03E+01 6.80E+01 32 | 3.50E+00 8.23E+00 7.09E+01 33 | 4.00E+00 7.11E+00 7.31E+01 34 | 5.00E+00 4.88E+00 7.63E+01 35 | 6.00E+00 4.02E+00 7.85E+01 36 | 7.00E+00 3.37E+00 8.01E+01 37 | -------------------------------------------------------------------------------- /LiquidDiffract/resources/human_readable/hubbel_compton/Au.cmp: -------------------------------------------------------------------------------- 1 | Q f(q) Comp 2 | 0 7.90E+01 0 3 | 5.00E-03 7.90E+01 1.60E-02 4 | 1.00E-02 7.89E+01 6.20E-02 5 | 1.50E-02 7.89E+01 1.38E-01 6 | 2.00E-02 7.88E+01 2.43E-01 7 | 2.50E-02 7.87E+01 3.75E-01 8 | 3.00E-02 7.86E+01 5.31E-01 9 | 4.00E-02 7.83E+01 9.09E-01 10 | 5.00E-02 7.79E+01 1.36E+00 11 | 7.00E-02 7.69E+01 2.39E+00 12 | 9.00E-02 7.57E+01 3.50E+00 13 | 1.00E-01 7.50E+01 4.07E+00 14 | 1.25E-01 7.32E+01 5.48E+00 15 | 1.50E-01 7.12E+01 6.88E+00 16 | 1.75E-01 6.92E+01 8.24E+00 17 | 2.00E-01 6.72E+01 9.56E+00 18 | 2.50E-01 6.30E+01 1.21E+01 19 | 3.00E-01 5.91E+01 1.46E+01 20 | 4.00E-01 5.21E+01 1.93E+01 21 | 5.00E-01 4.65E+01 2.38E+01 22 | 6.00E-01 4.18E+01 2.78E+01 23 | 7.00E-01 3.78E+01 3.12E+01 24 | 8.00E-01 3.42E+01 3.41E+01 25 | 9.00E-01 3.10E+01 3.66E+01 26 | 1.00E+00 2.80E+01 3.89E+01 27 | 1.25E+00 2.21E+01 4.40E+01 28 | 1.50E+00 1.83E+01 4.85E+01 29 | 2.00E+00 1.41E+01 5.56E+01 30 | 2.50E+00 1.15E+01 6.07E+01 31 | 3.00E+00 9.32E+00 6.41E+01 32 | 3.50E+00 7.16E+00 6.67E+01 33 | 4.00E+00 6.27E+00 6.86E+01 34 | 5.00E+00 4.50E+00 7.14E+01 35 | 6.00E+00 3.71E+00 7.34E+01 36 | 7.00E+00 3.02E+00 7.48E+01 37 | -------------------------------------------------------------------------------- /LiquidDiffract/resources/human_readable/hubbel_compton/B.cmp: -------------------------------------------------------------------------------- 1 | Q f(q) Comp 2 | 0 5.00E+00 0 3 | 5.00E-03 5.00E+00 3.90E-03 4 | 1.00E-02 4.99E+00 1.57E-02 5 | 1.50E-02 4.97E+00 3.50E-02 6 | 2.00E-02 4.95E+00 6.20E-02 7 | 2.50E-02 4.93E+00 9.59E-02 8 | 3.00E-02 4.90E+00 1.37E-01 9 | 4.00E-02 4.82E+00 2.38E-01 10 | 5.00E-02 4.73E+00 3.60E-01 11 | 7.00E-02 4.49E+00 6.51E-01 12 | 9.00E-02 4.22E+00 9.78E-01 13 | 1.00E-01 4.07E+00 1.15E+00 14 | 1.25E-01 3.70E+00 1.55E+00 15 | 1.50E-01 3.33E+00 1.93E+00 16 | 1.75E-01 3.00E+00 2.26E+00 17 | 2.00E-01 2.71E+00 2.53E+00 18 | 2.50E-01 2.27E+00 2.93E+00 19 | 3.00E-01 1.99E+00 3.19E+00 20 | 4.00E-01 1.68E+00 3.50E+00 21 | 5.00E-01 1.53E+00 3.73E+00 22 | 6.00E-01 1.40E+00 3.95E+00 23 | 7.00E-01 1.27E+00 4.15E+00 24 | 8.00E-01 1.15E+00 4.32E+00 25 | 9.00E-01 1.02E+00 4.47E+00 26 | 1.00E+00 8.99E-01 4.59E+00 27 | 1.25E+00 6.43E-01 4.79E+00 28 | 1.50E+00 4.56E-01 4.90E+00 29 | 2.00E+00 2.33E-01 4.97E+00 30 | 2.50E+00 1.25E-01 4.99E+00 31 | 3.00E+00 7.15E-02 5.00E+00 32 | 3.50E+00 4.31E-02 5.00E+00 33 | 4.00E+00 2.73E-02 5.00E+00 34 | 5.00E+00 1.23E-02 5.00E+00 35 | 6.00E+00 6.27E-03 5.00E+00 36 | 7.00E+00 3.50E-03 5.00E+00 37 | -------------------------------------------------------------------------------- /LiquidDiffract/resources/human_readable/hubbel_compton/Ba.cmp: -------------------------------------------------------------------------------- 1 | Q f(q) Comp 2 | 0 5.60E+01 0 3 | 5.00E-03 5.60E+01 3.10E-02 4 | 1.00E-02 5.59E+01 1.24E-01 5 | 1.50E-02 5.58E+01 2.72E-01 6 | 2.00E-02 5.57E+01 4.71E-01 7 | 2.50E-02 5.55E+01 7.10E-01 8 | 3.00E-02 5.53E+01 9.81E-01 9 | 4.00E-02 5.48E+01 1.58E+00 10 | 5.00E-02 5.43E+01 2.20E+00 11 | 7.00E-02 5.30E+01 3.36E+00 12 | 9.00E-02 5.17E+01 4.40E+00 13 | 1.00E-01 5.10E+01 4.90E+00 14 | 1.25E-01 4.94E+01 6.18E+00 15 | 1.50E-01 4.77E+01 7.47E+00 16 | 1.75E-01 4.61E+01 8.74E+00 17 | 2.00E-01 4.44E+01 9.98E+00 18 | 2.50E-01 4.13E+01 1.23E+01 19 | 3.00E-01 3.84E+01 1.45E+01 20 | 4.00E-01 3.37E+01 1.82E+01 21 | 5.00E-01 2.98E+01 2.11E+01 22 | 6.00E-01 2.64E+01 2.37E+01 23 | 7.00E-01 2.36E+01 2.61E+01 24 | 8.00E-01 2.13E+01 2.84E+01 25 | 9.00E-01 1.94E+01 3.05E+01 26 | 1.00E+00 1.80E+01 3.23E+01 27 | 1.25E+00 1.52E+01 3.61E+01 28 | 1.50E+00 1.29E+01 3.88E+01 29 | 2.00E+00 8.91E+00 4.28E+01 30 | 2.50E+00 6.43E+00 4.56E+01 31 | 3.00E+00 5.47E+00 4.77E+01 32 | 3.50E+00 4.50E+00 4.93E+01 33 | 4.00E+00 3.96E+00 5.06E+01 34 | 5.00E+00 2.89E+00 5.24E+01 35 | 6.00E+00 2.10E+00 5.34E+01 36 | 7.00E+00 1.61E+00 5.41E+01 37 | -------------------------------------------------------------------------------- /LiquidDiffract/resources/human_readable/hubbel_compton/Be.cmp: -------------------------------------------------------------------------------- 1 | Q f(q) Comp 2 | 0 4.00E+00 0 3 | 5.00E-03 4.00E+00 4.30E-03 4 | 1.00E-02 3.99E+00 1.77E-02 5 | 1.50E-02 3.97E+00 3.97E-02 6 | 2.00E-02 3.95E+00 7.02E-02 7 | 2.50E-02 3.93E+00 1.08E-01 8 | 3.00E-02 3.89E+00 1.54E-01 9 | 4.00E-02 3.82E+00 2.66E-01 10 | 5.00E-02 3.72E+00 3.98E-01 11 | 7.00E-02 3.49E+00 7.00E-01 12 | 9.00E-02 3.23E+00 1.02E+00 13 | 1.00E-01 3.10E+00 1.17E+00 14 | 1.25E-01 2.78E+00 1.50E+00 15 | 1.50E-01 2.49E+00 1.77E+00 16 | 1.75E-01 2.26E+00 1.97E+00 17 | 2.00E-01 2.08E+00 2.12E+00 18 | 2.50E-01 1.84E+00 2.32E+00 19 | 3.00E-01 1.70E+00 2.47E+00 20 | 4.00E-01 1.52E+00 2.74E+00 21 | 5.00E-01 1.36E+00 3.01E+00 22 | 6.00E-01 1.19E+00 3.24E+00 23 | 7.00E-01 1.03E+00 3.43E+00 24 | 8.00E-01 8.74E-01 3.58E+00 25 | 9.00E-01 7.38E-01 3.69E+00 26 | 1.00E+00 6.21E-01 3.78E+00 27 | 1.25E+00 4.28E-01 3.90E+00 28 | 1.50E+00 2.62E-01 3.95E+00 29 | 2.00E+00 1.20E-01 3.99E+00 30 | 2.50E+00 5.99E-02 4.00E+00 31 | 3.00E+00 3.27E-02 4.00E+00 32 | 3.50E+00 1.91E-02 4.00E+00 33 | 4.00E+00 1.18E-02 4.00E+00 34 | 5.00E+00 5.15E-03 4.00E+00 35 | 6.00E+00 2.57E-03 4.00E+00 36 | 7.00E+00 1.42E-03 4.00E+00 37 | -------------------------------------------------------------------------------- /LiquidDiffract/resources/human_readable/hubbel_compton/Bi.cmp: -------------------------------------------------------------------------------- 1 | Q f(q) Comp 2 | 0 8.30E+01 0 3 | 5.00E-03 8.30E+01 1.70E-02 4 | 1.00E-02 8.29E+01 7.00E-02 5 | 1.50E-02 8.29E+01 1.56E-01 6 | 2.00E-02 8.28E+01 2.74E-01 7 | 2.50E-02 8.26E+01 4.24E-01 8 | 3.00E-02 8.25E+01 6.01E-01 9 | 4.00E-02 8.21E+01 1.03E+00 10 | 5.00E-02 8.16E+01 1.54E+00 11 | 7.00E-02 8.04E+01 2.71E+00 12 | 9.00E-02 7.89E+01 3.98E+00 13 | 1.00E-01 7.81E+01 4.62E+00 14 | 1.25E-01 7.61E+01 6.21E+00 15 | 1.50E-01 7.40E+01 7.76E+00 16 | 1.75E-01 7.19E+01 9.25E+00 17 | 2.00E-01 6.98E+01 1.07E+01 18 | 2.50E-01 6.59E+01 1.33E+01 19 | 3.00E-01 6.21E+01 1.57E+01 20 | 4.00E-01 5.52E+01 2.03E+01 21 | 5.00E-01 4.92E+01 2.46E+01 22 | 6.00E-01 4.41E+01 2.86E+01 23 | 7.00E-01 4.00E+01 3.23E+01 24 | 8.00E-01 3.64E+01 3.55E+01 25 | 9.00E-01 3.32E+01 3.82E+01 26 | 1.00E+00 3.03E+01 4.06E+01 27 | 1.25E+00 2.41E+01 4.57E+01 28 | 1.50E+00 1.96E+01 5.02E+01 29 | 2.00E+00 1.48E+01 5.75E+01 30 | 2.50E+00 1.21E+01 6.29E+01 31 | 3.00E+00 1.00E+01 6.68E+01 32 | 3.50E+00 7.87E+00 6.95E+01 33 | 4.00E+00 6.83E+00 7.16E+01 34 | 5.00E+00 4.75E+00 7.47E+01 35 | 6.00E+00 3.92E+00 7.68E+01 36 | 7.00E+00 3.26E+00 7.83E+01 37 | -------------------------------------------------------------------------------- /LiquidDiffract/resources/human_readable/hubbel_compton/Bk.cmp: -------------------------------------------------------------------------------- 1 | Q f(q) Comp 2 | 0 9.70E+01 0 3 | 5.00E-03 9.70E+01 3.14E-02 4 | 1.00E-02 9.69E+01 1.23E-01 5 | 1.50E-02 9.68E+01 2.72E-01 6 | 2.00E-02 9.67E+01 4.73E-01 7 | 2.50E-02 9.65E+01 7.19E-01 8 | 3.00E-02 9.63E+01 1.00E+00 9 | 4.00E-02 9.57E+01 1.65E+00 10 | 5.00E-02 9.51E+01 2.36E+00 11 | 7.00E-02 9.36E+01 3.77E+00 12 | 9.00E-02 9.19E+01 5.11E+00 13 | 1.00E-01 9.11E+01 5.76E+00 14 | 1.25E-01 8.88E+01 7.41E+00 15 | 1.50E-01 8.65E+01 9.10E+00 16 | 1.75E-01 8.42E+01 1.07E+01 17 | 2.00E-01 8.18E+01 1.24E+01 18 | 2.50E-01 7.70E+01 1.54E+01 19 | 3.00E-01 7.25E+01 1.82E+01 20 | 4.00E-01 6.45E+01 2.33E+01 21 | 5.00E-01 5.79E+01 2.78E+01 22 | 6.00E-01 5.22E+01 3.19E+01 23 | 7.00E-01 4.74E+01 3.57E+01 24 | 8.00E-01 4.33E+01 3.93E+01 25 | 9.00E-01 3.99E+01 4.27E+01 26 | 1.00E+00 3.69E+01 4.58E+01 27 | 1.25E+00 3.07E+01 5.22E+01 28 | 1.50E+00 2.57E+01 5.70E+01 29 | 2.00E+00 1.81E+01 6.46E+01 30 | 2.50E+00 1.41E+01 7.05E+01 31 | 3.00E+00 1.21E+01 7.53E+01 32 | 3.50E+00 1.02E+01 7.90E+01 33 | 4.00E+00 8.76E+00 8.18E+01 34 | 5.00E+00 5.97E+00 8.58E+01 35 | 6.00E+00 4.66E+00 8.84E+01 36 | 7.00E+00 3.94E+00 9.03E+01 37 | -------------------------------------------------------------------------------- /LiquidDiffract/resources/human_readable/hubbel_compton/Br.cmp: -------------------------------------------------------------------------------- 1 | Q f(q) Comp 2 | 0 3.50E+01 0 3 | 5.00E-03 3.50E+01 9.00E-03 4 | 1.00E-02 3.50E+01 3.60E-02 5 | 1.50E-02 3.49E+01 8.17E-02 6 | 2.00E-02 3.49E+01 1.45E-01 7 | 2.50E-02 3.48E+01 2.24E-01 8 | 3.00E-02 3.47E+01 3.20E-01 9 | 4.00E-02 3.45E+01 5.57E-01 10 | 5.00E-02 3.43E+01 8.46E-01 11 | 7.00E-02 3.36E+01 1.55E+00 12 | 9.00E-02 3.29E+01 2.35E+00 13 | 1.00E-01 3.24E+01 2.77E+00 14 | 1.25E-01 3.13E+01 3.83E+00 15 | 1.50E-01 3.00E+01 4.85E+00 16 | 1.75E-01 2.88E+01 5.83E+00 17 | 2.00E-01 2.77E+01 6.75E+00 18 | 2.50E-01 2.56E+01 8.44E+00 19 | 3.00E-01 2.38E+01 9.94E+00 20 | 4.00E-01 2.08E+01 1.24E+01 21 | 5.00E-01 1.83E+01 1.46E+01 22 | 6.00E-01 1.59E+01 1.65E+01 23 | 7.00E-01 1.38E+01 1.82E+01 24 | 8.00E-01 1.19E+01 1.97E+01 25 | 9.00E-01 1.04E+01 2.11E+01 26 | 1.00E+00 9.18E+00 2.24E+01 27 | 1.25E+00 7.20E+00 2.49E+01 28 | 1.50E+00 6.15E+00 2.67E+01 29 | 2.00E+00 4.85E+00 2.92E+01 30 | 2.50E+00 3.74E+00 3.08E+01 31 | 3.00E+00 2.95E+00 3.19E+01 32 | 3.50E+00 2.16E+00 3.26E+01 33 | 4.00E+00 1.87E+00 3.30E+01 34 | 5.00E+00 1.30E+00 3.36E+01 35 | 6.00E+00 1.09E+00 3.40E+01 36 | 7.00E+00 9.42E-01 3.43E+01 37 | -------------------------------------------------------------------------------- /LiquidDiffract/resources/human_readable/hubbel_compton/C.cmp: -------------------------------------------------------------------------------- 1 | Q f(q) Comp 2 | 0 6.00E+00 0 3 | 5.00E-03 6.00E+00 3.79E-01 4 | 1.00E-02 5.99E+00 1.30E-02 5 | 1.50E-02 5.91E+00 2.95E-02 6 | 2.00E-02 5.96E+00 5.16E-02 7 | 2.50E-02 5.94E+00 8.05E-02 8 | 3.00E-02 5.91E+00 1.16E-01 9 | 4.00E-02 5.84E+00 2.02E-02 10 | 5.00E-02 5.75E+00 3.09E-01 11 | 7.00E-02 5.54E+00 5.69E-01 12 | 9.00E-02 5.21E+00 8.16E-01 13 | 1.00E-01 5.12E+00 1.04E+00 14 | 1.25E-01 4.74E+00 1.45E+00 15 | 1.50E-01 4.33E+00 1.87E+00 16 | 1.75E-01 3.94E+00 2.25E+00 17 | 2.00E-01 3.57E+00 2.60E+00 18 | 2.50E-01 2.96E+00 3.19E+00 19 | 3.00E-01 2.50E+00 3.64E+00 20 | 4.00E-01 1.95E+00 4.18E+00 21 | 5.00E-01 1.69E+00 4.47E+00 22 | 6.00E-01 1.54E+00 4.69E+00 23 | 7.00E-01 1.42E+00 4.87E+00 24 | 8.00E-01 1.32E+00 5.05E+00 25 | 9.00E-01 1.22E+00 5.21E+00 26 | 1.00E+00 1.11E+00 5.35E+00 27 | 1.25E+00 8.65E-01 5.62E+00 28 | 1.50E+00 6.57E-01 5.78E+00 29 | 2.00E+00 3.72E-01 5.93E+00 30 | 2.50E+00 2.15E-01 5.98E+00 31 | 3.00E+00 1.29E-01 5.99E+00 32 | 3.50E+00 8.05E-02 6.00E+00 33 | 4.00E+00 5.22E-02 6.00E+00 34 | 5.00E+00 2.43E-02 6.00E+00 35 | 6.00E+00 1.27E-02 6.00E+00 36 | 7.00E+00 7.14E-03 6.00E+00 37 | -------------------------------------------------------------------------------- /LiquidDiffract/resources/human_readable/hubbel_compton/Ca.cmp: -------------------------------------------------------------------------------- 1 | Q f(q) Comp 2 | 0 2.00E+01 0 3 | 5.00E-03 2.00E+01 1.80E-02 4 | 1.00E-02 2.00E+01 7.20E-02 5 | 1.50E-02 1.99E+01 1.60E-01 6 | 2.00E-02 1.98E+01 2.78E-01 7 | 2.50E-02 1.97E+01 4.23E-01 8 | 3.00E-02 1.96E+01 5.90E-01 9 | 4.00E-02 1.94E+01 9.69E-01 10 | 5.00E-02 1.91E+01 1.38E+00 11 | 7.00E-02 1.84E+01 2.16E+00 12 | 9.00E-02 1.77E+01 2.82E+00 13 | 1.00E-01 1.73E+01 3.11E+00 14 | 1.25E-01 1.65E+01 3.76E+00 15 | 1.50E-01 1.57E+01 4.40E+00 16 | 1.75E-01 1.50E+01 5.05E+00 17 | 2.00E-01 1.43E+01 5.69E+00 18 | 2.50E-01 1.29E+01 6.90E+00 19 | 3.00E-01 1.17E+01 7.98E+00 20 | 4.00E-01 9.63E+00 9.79E+00 21 | 5.00E-01 8.25E+00 1.12E+01 22 | 6.00E-01 7.38E+00 1.22E+01 23 | 7.00E-01 6.75E+00 1.30E+01 24 | 8.00E-01 6.21E+00 1.36E+01 25 | 9.00E-01 5.69E+00 1.43E+01 26 | 1.00E+00 5.18E+00 1.48E+01 27 | 1.25E+00 3.98E+00 1.60E+01 28 | 1.50E+00 3.00E+00 1.69E+01 29 | 2.00E+00 1.89E+00 1.79E+01 30 | 2.50E+00 1.43E+00 1.85E+01 31 | 3.00E+00 1.25E+00 1.89E+01 32 | 3.50E+00 1.07E+00 1.92E+01 33 | 4.00E+00 9.47E-01 1.94E+01 34 | 5.00E+00 7.05E-01 1.97E+01 35 | 6.00E+00 5.15E-01 1.98E+01 36 | 7.00E+00 3.72E-01 1.99E+01 37 | -------------------------------------------------------------------------------- /LiquidDiffract/resources/human_readable/hubbel_compton/Cd.cmp: -------------------------------------------------------------------------------- 1 | Q f(q) Comp 2 | 0 4.80E+01 0 3 | 5.00E-03 4.80E+01 1.50E-02 4 | 1.00E-02 4.80E+01 5.90E-02 5 | 1.50E-02 4.79E+01 1.32E-01 6 | 2.00E-02 4.78E+01 2.32E-01 7 | 2.50E-02 4.78E+01 3.58E-01 8 | 3.00E-02 4.76E+01 5.08E-01 9 | 4.00E-02 4.74E+01 8.67E-01 10 | 5.00E-02 4.71E+01 1.29E+00 11 | 7.00E-02 4.62E+01 2.24E+00 12 | 9.00E-02 4.53E+01 3.22E+00 13 | 1.00E-01 4.47E+01 3.70E+00 14 | 1.25E-01 4.33E+01 4.84E+00 15 | 1.50E-01 4.19E+01 5.92E+00 16 | 1.75E-01 4.04E+01 6.96E+00 17 | 2.00E-01 3.89E+01 7.98E+00 18 | 2.50E-01 3.60E+01 9.96E+00 19 | 3.00E-01 3.32E+01 1.18E+01 20 | 4.00E-01 2.83E+01 1.52E+01 21 | 5.00E-01 2.46E+01 1.83E+01 22 | 6.00E-01 2.19E+01 2.11E+01 23 | 7.00E-01 1.99E+01 2.35E+01 24 | 8.00E-01 1.82E+01 2.55E+01 25 | 9.00E-01 1.68E+01 2.73E+01 26 | 1.00E+00 1.55E+01 2.87E+01 27 | 1.25E+00 1.25E+01 3.17E+01 28 | 1.50E+00 9.88E+00 3.40E+01 29 | 2.00E+00 6.69E+00 3.76E+01 30 | 2.50E+00 5.30E+00 4.01E+01 31 | 3.00E+00 4.55E+00 4.19E+01 32 | 3.50E+00 3.79E+00 4.32E+01 33 | 4.00E+00 3.24E+00 4.42E+01 34 | 5.00E+00 2.14E+00 4.54E+01 35 | 6.00E+00 1.58E+00 4.61E+01 36 | 7.00E+00 1.29E+00 4.66E+01 37 | -------------------------------------------------------------------------------- /LiquidDiffract/resources/human_readable/hubbel_compton/Ce.cmp: -------------------------------------------------------------------------------- 1 | Q f(q) Comp 2 | 0 5.80E+01 0 3 | 5.00E-03 5.80E+01 2.90E-02 4 | 1.00E-02 5.79E+01 1.16E-01 5 | 1.50E-02 5.78E+01 2.56E-01 6 | 2.00E-02 5.77E+01 4.45E-01 7 | 2.50E-02 5.75E+01 6.75E-01 8 | 3.00E-02 5.73E+01 9.38E-01 9 | 4.00E-02 5.69E+01 1.53E+00 10 | 5.00E-02 5.63E+01 2.16E+00 11 | 7.00E-02 5.50E+01 3.39E+00 12 | 9.00E-02 5.36E+01 4.50E+00 13 | 1.00E-01 5.29E+01 5.03E+00 14 | 1.25E-01 5.12E+01 6.32E+00 15 | 1.50E-01 4.95E+01 7.63E+00 16 | 1.75E-01 4.78E+01 8.93E+00 17 | 2.00E-01 4.61E+01 1.02E+01 18 | 2.50E-01 4.29E+01 1.26E+01 19 | 3.00E-01 3.99E+01 1.48E+01 20 | 4.00E-01 3.50E+01 1.87E+01 21 | 5.00E-01 3.10E+01 2.17E+01 22 | 6.00E-01 2.76E+01 2.43E+01 23 | 7.00E-01 2.46E+01 2.68E+01 24 | 8.00E-01 2.22E+01 2.90E+01 25 | 9.00E-01 2.02E+01 3.11E+01 26 | 1.00E+00 1.86E+01 3.31E+01 27 | 1.25E+00 1.57E+01 3.71E+01 28 | 1.50E+00 1.35E+01 4.00E+01 29 | 2.00E+00 9.53E+00 4.41E+01 30 | 2.50E+00 6.83E+00 4.70E+01 31 | 3.00E+00 5.74E+00 4.92E+01 32 | 3.50E+00 4.66E+00 5.09E+01 33 | 4.00E+00 4.13E+00 5.22E+01 34 | 5.00E+00 3.06E+00 5.41E+01 35 | 6.00E+00 2.25E+00 5.52E+01 36 | 7.00E+00 1.71E+00 5.59E+01 37 | -------------------------------------------------------------------------------- /LiquidDiffract/resources/human_readable/hubbel_compton/Cf.cmp: -------------------------------------------------------------------------------- 1 | Q f(q) Comp 2 | 0 9.80E+01 0 3 | 5.00E-03 9.80E+01 3.16E-02 4 | 1.00E-02 9.79E+01 1.24E-01 5 | 1.50E-02 9.78E+01 2.74E-01 6 | 2.00E-02 9.77E+01 4.75E-01 7 | 2.50E-02 9.75E+01 7.21E-01 8 | 3.00E-02 9.73E+01 1.00E+00 9 | 4.00E-02 9.68E+01 1.64E+00 10 | 5.00E-02 9.62E+01 2.33E+00 11 | 7.00E-02 9.47E+01 3.69E+00 12 | 9.00E-02 9.31E+01 5.00E+00 13 | 1.00E-01 9.23E+01 5.64E+00 14 | 1.25E-01 9.01E+01 7.29E+00 15 | 1.50E-01 8.79E+01 8.99E+00 16 | 1.75E-01 8.56E+01 1.06E+01 17 | 2.00E-01 8.32E+01 1.23E+01 18 | 2.50E-01 7.83E+01 1.53E+01 19 | 3.00E-01 7.36E+01 1.82E+01 20 | 4.00E-01 6.53E+01 2.33E+01 21 | 5.00E-01 5.85E+01 2.78E+01 22 | 6.00E-01 5.28E+01 3.20E+01 23 | 7.00E-01 4.79E+01 3.59E+01 24 | 8.00E-01 4.37E+01 3.95E+01 25 | 9.00E-01 4.03E+01 4.29E+01 26 | 1.00E+00 3.73E+01 4.61E+01 27 | 1.25E+00 3.12E+01 5.25E+01 28 | 1.50E+00 2.61E+01 5.75E+01 29 | 2.00E+00 1.84E+01 6.51E+01 30 | 2.50E+00 1.42E+01 7.11E+01 31 | 3.00E+00 1.23E+01 7.59E+01 32 | 3.50E+00 1.03E+01 7.96E+01 33 | 4.00E+00 8.88E+00 8.25E+01 34 | 5.00E+00 6.08E+00 8.66E+01 35 | 6.00E+00 4.72E+00 8.92E+01 36 | 7.00E+00 3.98E+00 9.12E+01 37 | -------------------------------------------------------------------------------- /LiquidDiffract/resources/human_readable/hubbel_compton/Cl.cmp: -------------------------------------------------------------------------------- 1 | Q f(q) Comp 2 | 0 1.70E+01 0 3 | 5.00E-03 1.70E+01 7.00E-03 4 | 1.00E-02 1.70E+01 2.60E-02 5 | 1.50E-02 1.70E+01 5.90E-02 6 | 2.00E-02 1.69E+01 1.04E-01 7 | 2.50E-02 1.69E+01 1.62E-01 8 | 3.00E-02 1.68E+01 2.32E-01 9 | 4.00E-02 1.67E+01 4.04E-01 10 | 5.00E-02 1.65E+01 6.17E-01 11 | 7.00E-02 1.61E+01 1.14E+00 12 | 9.00E-02 1.55E+01 1.74E+00 13 | 1.00E-01 1.52E+01 2.07E+00 14 | 1.25E-01 1.44E+01 2.88E+00 15 | 1.50E-01 1.36E+01 3.67E+00 16 | 1.75E-01 1.28E+01 4.40E+00 17 | 2.00E-01 1.20E+01 5.07E+00 18 | 2.50E-01 1.06E+01 6.24E+00 19 | 3.00E-01 9.56E+00 7.18E+00 20 | 4.00E-01 8.17E+00 8.55E+00 21 | 5.00E-01 7.30E+00 9.54E+00 22 | 6.00E-01 6.58E+00 1.04E+01 23 | 7.00E-01 5.90E+00 1.12E+01 24 | 8.00E-01 5.23E+00 1.19E+01 25 | 9.00E-01 4.59E+00 1.25E+01 26 | 1.00E+00 4.01E+00 1.31E+01 27 | 1.25E+00 2.86E+00 1.41E+01 28 | 1.50E+00 2.16E+00 1.48E+01 29 | 2.00E+00 1.49E+00 1.55E+01 30 | 2.50E+00 1.23E+00 1.59E+01 31 | 3.00E+00 1.07E+00 1.62E+01 32 | 3.50E+00 9.08E-01 1.64E+01 33 | 4.00E+00 7.82E-01 1.66E+01 34 | 5.00E+00 5.28E-01 1.68E+01 35 | 6.00E+00 3.61E-01 1.69E+01 36 | 7.00E+00 2.47E-01 1.70E+01 37 | -------------------------------------------------------------------------------- /LiquidDiffract/resources/human_readable/hubbel_compton/Cm.cmp: -------------------------------------------------------------------------------- 1 | Q f(q) Comp 2 | 0 9.60E+01 0 3 | 5.00E-03 9.60E+01 3.18E-02 4 | 1.00E-02 9.59E+01 1.24E-01 5 | 1.50E-02 9.58E+01 2.76E-01 6 | 2.00E-02 9.57E+01 4.79E-01 7 | 2.50E-02 9.55E+01 7.28E-01 8 | 3.00E-02 9.53E+01 1.01E+00 9 | 4.00E-02 9.47E+01 1.67E+00 10 | 5.00E-02 9.41E+01 2.38E+00 11 | 7.00E-02 9.26E+01 3.79E+00 12 | 9.00E-02 9.09E+01 5.13E+00 13 | 1.00E-01 9.00E+01 5.78E+00 14 | 1.25E-01 8.78E+01 7.43E+00 15 | 1.50E-01 8.54E+01 9.12E+00 16 | 1.75E-01 8.31E+01 1.07E+01 17 | 2.00E-01 8.08E+01 1.24E+01 18 | 2.50E-01 7.60E+01 1.54E+01 19 | 3.00E-01 7.16E+01 1.82E+01 20 | 4.00E-01 6.37E+01 2.32E+01 21 | 5.00E-01 5.72E+01 2.76E+01 22 | 6.00E-01 5.17E+01 3.17E+01 23 | 7.00E-01 4.69E+01 3.55E+01 24 | 8.00E-01 4.29E+01 3.91E+01 25 | 9.00E-01 3.94E+01 4.24E+01 26 | 1.00E+00 3.64E+01 4.54E+01 27 | 1.25E+00 3.03E+01 5.18E+01 28 | 1.50E+00 2.52E+01 5.66E+01 29 | 2.00E+00 1.78E+01 6.40E+01 30 | 2.50E+00 1.39E+01 7.00E+01 31 | 3.00E+00 1.20E+01 7.47E+01 32 | 3.50E+00 1.00E+01 7.83E+01 33 | 4.00E+00 8.63E+00 8.11E+01 34 | 5.00E+00 5.87E+00 8.50E+01 35 | 6.00E+00 4.60E+00 8.76E+01 36 | 7.00E+00 3.89E+00 8.95E+01 37 | -------------------------------------------------------------------------------- /LiquidDiffract/resources/human_readable/hubbel_compton/Co.cmp: -------------------------------------------------------------------------------- 1 | Q f(q) Comp 2 | 0 2.70E+01 0 3 | 5.00E-03 2.70E+01 1.20E-02 4 | 1.00E-02 2.70E+01 4.70E-02 5 | 1.50E-02 2.69E+01 1.06E-01 6 | 2.00E-02 2.69E+01 1.86E-01 7 | 2.50E-02 2.68E+01 2.86E-01 8 | 3.00E-02 2.67E+01 4.04E-01 9 | 4.00E-02 2.66E+01 6.88E-01 10 | 5.00E-02 2.63E+01 1.02E+00 11 | 7.00E-02 2.58E+01 1.75E+00 12 | 9.00E-02 2.51E+01 2.48E+00 13 | 1.00E-01 2.47E+01 2.83E+00 14 | 1.25E-01 2.38E+01 3.64E+00 15 | 1.50E-01 2.29E+01 4.37E+00 16 | 1.75E-01 2.20E+01 5.07E+00 17 | 2.00E-01 2.11E+01 5.76E+00 18 | 2.50E-01 1.94E+01 7.14E+00 19 | 3.00E-01 1.77E+01 8.47E+00 20 | 4.00E-01 1.47E+01 1.08E+01 21 | 5.00E-01 1.22E+01 1.29E+01 22 | 6.00E-01 1.03E+01 1.46E+01 23 | 7.00E-01 8.88E+00 1.61E+01 24 | 8.00E-01 7.91E+00 1.72E+01 25 | 9.00E-01 7.22E+00 1.82E+01 26 | 1.00E+00 6.70E+00 1.90E+01 27 | 1.25E+00 5.74E+00 2.06E+01 28 | 1.50E+00 4.90E+00 2.18E+01 29 | 2.00E+00 3.37E+00 2.35E+01 30 | 2.50E+00 2.32E+00 2.45E+01 31 | 3.00E+00 1.87E+00 2.51E+01 32 | 3.50E+00 1.42E+00 2.55E+01 33 | 4.00E+00 1.28E+00 2.58E+01 34 | 5.00E+00 1.02E+00 2.62E+01 35 | 6.00E+00 8.35E-01 2.65E+01 36 | 7.00E+00 6.73E-01 2.67E+01 37 | -------------------------------------------------------------------------------- /LiquidDiffract/resources/human_readable/hubbel_compton/Cr.cmp: -------------------------------------------------------------------------------- 1 | Q f(q) Comp 2 | 0 2.40E+01 0 3 | 5.00E-03 2.40E+01 1.20E-02 4 | 1.00E-02 2.40E+01 4.60E-02 5 | 1.50E-02 2.39E+01 1.04E-01 6 | 2.00E-02 2.39E+01 1.81E-01 7 | 2.50E-02 2.38E+01 2.18E-01 8 | 3.00E-02 2.37E+01 3.92E-01 9 | 4.00E-02 2.36E+01 6.61E-01 10 | 5.00E-02 2.33E+01 9.68E-01 11 | 7.00E-02 2.28E+01 1.63E+00 12 | 9.00E-02 2.21E+01 2.29E+00 13 | 1.00E-01 2.18E+01 2.61E+00 14 | 1.25E-01 2.09E+01 3.38E+00 15 | 1.50E-01 2.00E+01 4.12E+00 16 | 1.75E-01 1.91E+01 4.86E+00 17 | 2.00E-01 1.83E+01 5.58E+00 18 | 2.50E-01 1.65E+01 6.95E+00 19 | 3.00E-01 1.49E+01 8.21E+00 20 | 4.00E-01 1.22E+01 1.04E+01 21 | 5.00E-01 1.02E+01 1.23E+01 22 | 6.00E-01 8.72E+00 1.38E+01 23 | 7.00E-01 7.76E+00 1.50E+01 24 | 8.00E-01 7.09E+00 1.59E+01 25 | 9.00E-01 6.58E+00 1.67E+01 26 | 1.00E+00 6.15E+00 1.73E+01 27 | 1.25E+00 5.14E+00 1.87E+01 28 | 1.50E+00 4.19E+00 1.97E+01 29 | 2.00E+00 2.69E+00 2.12E+01 30 | 2.50E+00 1.86E+00 2.20E+01 31 | 3.00E+00 1.56E+00 2.25E+01 32 | 3.50E+00 1.25E+00 2.28E+01 33 | 4.00E+00 1.13E+00 2.31E+01 34 | 5.00E+00 8.99E-01 2.34E+01 35 | 6.00E+00 7.09E-01 2.37E+01 36 | 7.00E+00 5.48E-01 2.38E+01 37 | -------------------------------------------------------------------------------- /LiquidDiffract/resources/human_readable/hubbel_compton/Cs.cmp: -------------------------------------------------------------------------------- 1 | Q f(q) Comp 2 | 0 5.50E+01 0 3 | 5.00E-03 5.50E+01 2.70E-02 4 | 1.00E-02 5.49E+01 1.05E-01 5 | 1.50E-02 5.48E+01 2.31E-01 6 | 2.00E-02 5.47E+01 3.96E-01 7 | 2.50E-02 5.46E+01 5.94E-01 8 | 3.00E-02 5.44E+01 8.15E-01 9 | 4.00E-02 5.40E+01 1.30E+00 10 | 5.00E-02 5.35E+01 1.79E+00 11 | 7.00E-02 5.24E+01 2.78E+00 12 | 9.00E-02 5.11E+01 3.79E+00 13 | 1.00E-01 5.05E+01 4.32E+00 14 | 1.25E-01 4.89E+01 5.67E+00 15 | 1.50E-01 4.72E+01 7.02E+00 16 | 1.75E-01 4.54E+01 8.34E+00 17 | 2.00E-01 4.37E+01 9.62E+00 18 | 2.50E-01 4.05E+01 1.20E+01 19 | 3.00E-01 3.77E+01 1.42E+01 20 | 4.00E-01 3.31E+01 1.78E+01 21 | 5.00E-01 2.92E+01 2.06E+01 22 | 6.00E-01 2.58E+01 2.32E+01 23 | 7.00E-01 2.30E+01 2.57E+01 24 | 8.00E-01 2.08E+01 2.80E+01 25 | 9.00E-01 1.91E+01 3.01E+01 26 | 1.00E+00 1.77E+01 3.19E+01 27 | 1.25E+00 1.49E+01 3.56E+01 28 | 1.50E+00 1.26E+01 3.82E+01 29 | 2.00E+00 8.59E+00 4.21E+01 30 | 2.50E+00 6.25E+00 4.49E+01 31 | 3.00E+00 5.34E+00 4.70E+01 32 | 3.50E+00 4.43E+00 4.86E+01 33 | 4.00E+00 3.88E+00 4.98E+01 34 | 5.00E+00 2.79E+00 5.15E+01 35 | 6.00E+00 2.03E+00 5.25E+01 36 | 7.00E+00 1.56E+00 5.31E+01 37 | -------------------------------------------------------------------------------- /LiquidDiffract/resources/human_readable/hubbel_compton/Cu.cmp: -------------------------------------------------------------------------------- 1 | Q f(q) Comp 2 | 0 2.90E+01 0 3 | 5.00E-03 2.90E+01 9.00E-03 4 | 1.00E-02 2.90E+01 3.60E-02 5 | 1.50E-02 2.89E+01 8.13E-02 6 | 2.00E-02 2.89E+01 1.43E-01 7 | 2.50E-02 2.89E+01 2.21E-01 8 | 3.00E-02 2.88E+01 3.13E-01 9 | 4.00E-02 2.86E+01 5.34E-01 10 | 5.00E-02 2.84E+01 7.96E-01 11 | 7.00E-02 2.80E+01 1.39E+00 12 | 9.00E-02 2.74E+01 2.03E+00 13 | 1.00E-01 2.71E+01 2.35E+00 14 | 1.25E-01 2.62E+01 3.14E+00 15 | 1.50E-01 2.54E+01 3.92E+00 16 | 1.75E-01 2.45E+01 4.69E+00 17 | 2.00E-01 2.35E+01 5.46E+00 18 | 2.50E-01 2.17E+01 6.93E+00 19 | 3.00E-01 1.99E+01 8.31E+00 20 | 4.00E-01 1.65E+01 1.08E+01 21 | 5.00E-01 1.37E+01 1.29E+01 22 | 6.00E-01 1.15E+01 1.48E+01 23 | 7.00E-01 9.81E+00 1.65E+01 24 | 8.00E-01 8.61E+00 1.79E+01 25 | 9.00E-01 7.75E+00 1.90E+01 26 | 1.00E+00 7.12E+00 2.00E+01 27 | 1.25E+00 6.06E+00 2.18E+01 28 | 1.50E+00 5.26E+00 2.31E+01 29 | 2.00E+00 3.79E+00 2.50E+01 30 | 2.50E+00 2.66E+00 2.61E+01 31 | 3.00E+00 2.11E+00 2.68E+01 32 | 3.50E+00 1.56E+00 2.73E+01 33 | 4.00E+00 1.40E+00 2.76E+01 34 | 5.00E+00 1.08E+00 2.81E+01 35 | 6.00E+00 9.07E-01 2.84E+01 36 | 7.00E+00 7.50E-01 2.86E+01 37 | -------------------------------------------------------------------------------- /LiquidDiffract/resources/human_readable/hubbel_compton/Dy.cmp: -------------------------------------------------------------------------------- 1 | Q f(q) Comp 2 | 0 6.60E+01 0 3 | 5.00E-03 6.60E+01 2.60E-02 4 | 1.00E-02 6.59E+01 1.03E-01 5 | 1.50E-02 6.59E+01 2.27E-01 6 | 2.00E-02 6.57E+01 3.95E-01 7 | 2.50E-02 6.56E+01 6.00E-01 8 | 3.00E-02 6.54E+01 8.36E-01 9 | 4.00E-02 6.50E+01 1.37E+00 10 | 5.00E-02 6.46E+01 1.95E+00 11 | 7.00E-02 6.34E+01 3.09E+00 12 | 9.00E-02 6.22E+01 4.14E+00 13 | 1.00E-01 6.15E+01 4.65E+00 14 | 1.25E-01 5.99E+01 5.93E+00 15 | 1.50E-01 5.83E+01 7.25E+00 16 | 1.75E-01 5.66E+01 8.57E+00 17 | 2.00E-01 5.49E+01 9.87E+00 18 | 2.50E-01 5.15E+01 1.23E+01 19 | 3.00E-01 4.81E+01 1.46E+01 20 | 4.00E-01 4.20E+01 1.88E+01 21 | 5.00E-01 3.70E+01 2.23E+01 22 | 6.00E-01 3.28E+01 2.53E+01 23 | 7.00E-01 2.91E+01 2.80E+01 24 | 8.00E-01 2.60E+01 3.05E+01 25 | 9.00E-01 2.34E+01 3.28E+01 26 | 1.00E+00 2.13E+01 3.50E+01 27 | 1.25E+00 1.76E+01 3.98E+01 28 | 1.50E+00 1.53E+01 4.37E+01 29 | 2.00E+00 1.17E+01 4.91E+01 30 | 2.50E+00 8.64E+00 5.26E+01 31 | 3.00E+00 7.00E+00 5.51E+01 32 | 3.50E+00 5.36E+00 5.70E+01 33 | 4.00E+00 4.81E+00 5.85E+01 34 | 5.00E+00 3.70E+00 6.08E+01 35 | 6.00E+00 2.86E+00 6.23E+01 36 | 7.00E+00 2.19E+00 6.32E+01 37 | -------------------------------------------------------------------------------- /LiquidDiffract/resources/human_readable/hubbel_compton/Er.cmp: -------------------------------------------------------------------------------- 1 | Q f(q) Comp 2 | 0 6.80E+01 0 3 | 5.00E-03 6.80E+01 2.50E-02 4 | 1.00E-02 6.79E+01 9.90E-02 5 | 1.50E-02 6.79E+01 2.20E-01 6 | 2.00E-02 6.78E+01 3.83E-01 7 | 2.50E-02 6.76E+01 5.82E-01 8 | 3.00E-02 6.75E+01 8.12E-01 9 | 4.00E-02 6.71E+01 1.33E+00 10 | 5.00E-02 6.66E+01 1.90E+00 11 | 7.00E-02 6.55E+01 3.03E+00 12 | 9.00E-02 6.43E+01 4.08E+00 13 | 1.00E-01 6.36E+01 4.59E+00 14 | 1.25E-01 6.21E+01 5.86E+00 15 | 1.50E-01 6.04E+01 7.16E+00 16 | 1.75E-01 5.88E+01 8.49E+00 17 | 2.00E-01 5.71E+01 9.79E+00 18 | 2.50E-01 5.36E+01 1.23E+01 19 | 3.00E-01 5.02E+01 1.46E+01 20 | 4.00E-01 4.39E+01 1.88E+01 21 | 5.00E-01 3.87E+01 2.24E+01 22 | 6.00E-01 3.43E+01 2.55E+01 23 | 7.00E-01 3.04E+01 2.83E+01 24 | 8.00E-01 2.71E+01 3.08E+01 25 | 9.00E-01 2.44E+01 3.32E+01 26 | 1.00E+00 2.21E+01 3.54E+01 27 | 1.25E+00 1.81E+01 4.04E+01 28 | 1.50E+00 1.57E+01 4.45E+01 29 | 2.00E+00 1.21E+01 5.02E+01 30 | 2.50E+00 9.10E+00 5.39E+01 31 | 3.00E+00 7.34E+00 5.65E+01 32 | 3.50E+00 5.58E+00 5.85E+01 33 | 4.00E+00 5.00E+00 6.01E+01 34 | 5.00E+00 3.83E+00 6.25E+01 35 | 6.00E+00 3.00E+00 6.40E+01 36 | 7.00E+00 2.32E+00 6.51E+01 37 | -------------------------------------------------------------------------------- /LiquidDiffract/resources/human_readable/hubbel_compton/Es.cmp: -------------------------------------------------------------------------------- 1 | Q f(q) Comp 2 | 0 9.90E+01 0 3 | 5.00E-03 9.90E+01 3.12E-02 4 | 1.00E-02 9.89E+01 1.22E-01 5 | 1.50E-02 9.88E+01 2.70E-01 6 | 2.00E-02 9.87E+01 4.69E-01 7 | 2.50E-02 9.85E+01 7.12E-01 8 | 3.00E-02 9.83E+01 9.90E-01 9 | 4.00E-02 9.78E+01 1.62E+00 10 | 5.00E-02 9.72E+01 2.31E+00 11 | 7.00E-02 9.58E+01 3.66E+00 12 | 9.00E-02 9.42E+01 4.96E+00 13 | 1.00E-01 9.33E+01 5.61E+00 14 | 1.25E-01 9.12E+01 7.25E+00 15 | 1.50E-01 8.89E+01 8.95E+00 16 | 1.75E-01 8.66E+01 1.06E+01 17 | 2.00E-01 8.42E+01 1.22E+01 18 | 2.50E-01 7.93E+01 1.53E+01 19 | 3.00E-01 7.46E+01 1.82E+01 20 | 4.00E-01 6.61E+01 2.34E+01 21 | 5.00E-01 5.92E+01 2.79E+01 22 | 6.00E-01 5.33E+01 3.21E+01 23 | 7.00E-01 4.84E+01 3.61E+01 24 | 8.00E-01 4.42E+01 3.98E+01 25 | 9.00E-01 4.07E+01 4.32E+01 26 | 1.00E+00 3.77E+01 4.64E+01 27 | 1.25E+00 3.16E+01 5.29E+01 28 | 1.50E+00 2.65E+01 5.79E+01 29 | 2.00E+00 1.87E+01 6.57E+01 30 | 2.50E+00 1.44E+01 7.16E+01 31 | 3.00E+00 1.24E+01 7.65E+01 32 | 3.50E+00 1.04E+01 8.03E+01 33 | 4.00E+00 9.00E+00 8.32E+01 34 | 5.00E+00 6.19E+00 8.73E+01 35 | 6.00E+00 4.78E+00 9.01E+01 36 | 7.00E+00 4.03E+00 9.21E+01 37 | -------------------------------------------------------------------------------- /LiquidDiffract/resources/human_readable/hubbel_compton/Eu.cmp: -------------------------------------------------------------------------------- 1 | Q f(q) Comp 2 | 0 6.30E+01 0 3 | 5.00E-03 6.30E+01 2.70E-02 4 | 1.00E-02 6.29E+01 1.08E-01 5 | 1.50E-02 6.28E+01 2.39E-01 6 | 2.00E-02 6.27E+01 4.15E-01 7 | 2.50E-02 6.26E+01 6.29E-01 8 | 3.00E-02 6.24E+01 8.74E-01 9 | 4.00E-02 6.20E+01 1.43E+00 10 | 5.00E-02 6.15E+01 2.02E+00 11 | 7.00E-02 6.03E+01 3.18E+00 12 | 9.00E-02 5.90E+01 4.24E+00 13 | 1.00E-01 5.84E+01 4.75E+00 14 | 1.25E-01 5.68E+01 6.04E+00 15 | 1.50E-01 5.51E+01 7.36E+00 16 | 1.75E-01 5.34E+01 8.67E+00 17 | 2.00E-01 5.17E+01 9.95E+00 18 | 2.50E-01 4.83E+01 1.24E+01 19 | 3.00E-01 4.50E+01 1.46E+01 20 | 4.00E-01 3.93E+01 1.87E+01 21 | 5.00E-01 3.46E+01 2.20E+01 22 | 6.00E-01 3.07E+01 2.48E+01 23 | 7.00E-01 2.73E+01 2.75E+01 24 | 8.00E-01 2.44E+01 2.99E+01 25 | 9.00E-01 2.21E+01 3.22E+01 26 | 1.00E+00 2.02E+01 3.43E+01 27 | 1.25E+00 1.69E+01 3.89E+01 28 | 1.50E+00 1.47E+01 4.24E+01 29 | 2.00E+00 1.09E+01 4.73E+01 30 | 2.50E+00 7.93E+00 5.05E+01 31 | 3.00E+00 6.50E+00 5.29E+01 32 | 3.50E+00 5.07E+00 5.47E+01 33 | 4.00E+00 4.54E+00 5.62E+01 34 | 5.00E+00 3.48E+00 5.83E+01 35 | 6.00E+00 2.63E+00 5.97E+01 36 | 7.00E+00 2.00E+00 6.05E+01 37 | -------------------------------------------------------------------------------- /LiquidDiffract/resources/human_readable/hubbel_compton/F.cmp: -------------------------------------------------------------------------------- 1 | Q f(q) Comp 2 | 0 9.00E+00 0 3 | 5.00E-03 8.99E+00 2.00E-03 4 | 1.00E-02 8.99E+00 2.00E-02 5 | 1.50E-02 8.98E+00 2.24E-02 6 | 2.00E-02 8.97E+00 3.97E-02 7 | 2.50E-02 8.95E+00 6.19E-02 8 | 3.00E-02 8.93E+00 8.88E-02 9 | 4.00E-02 8.88E+00 1.57E-01 10 | 5.00E-02 8.82E+00 2.42E-01 11 | 7.00E-02 8.64E+00 4.61E-01 12 | 9.00E-02 8.43E+00 7.35E-01 13 | 1.00E-01 8.30E+00 8.88E-01 14 | 1.25E-01 7.95E+00 1.31E+00 15 | 1.50E-01 7.56E+00 1.76E+00 16 | 1.75E-01 7.14E+00 2.22E+00 17 | 2.00E-01 6.71E+00 2.69E+00 18 | 2.50E-01 5.84E+00 3.57E+00 19 | 3.00E-01 5.05E+00 4.35E+00 20 | 4.00E-01 3.16E+00 5.55E+00 21 | 5.00E-01 2.87E+00 6.34E+00 22 | 6.00E-01 2.31E+00 6.83E+00 23 | 7.00E-01 1.95E+00 7.15E+00 24 | 8.00E-01 1.73E+00 7.32E+00 25 | 9.00E-01 1.59E+00 7.55E+00 26 | 1.00E+00 1.48E+00 7.70E+00 27 | 1.25E+00 1.28E+00 8.02E+00 28 | 1.50E+00 1.12E+00 8.29E+00 29 | 2.00E+00 8.08E-01 8.65E+00 30 | 2.50E+00 5.62E-01 8.83E+00 31 | 3.00E+00 4.15E-01 8.92E+00 32 | 3.50E+00 2.69E-01 8.96E+00 33 | 4.00E+00 2.12E-01 8.98E+00 34 | 5.00E+00 9.82E-02 9.00E+00 35 | 6.00E+00 5.41E-02 9.00E+00 36 | 7.00E+00 3.25E-02 9.00E+00 37 | -------------------------------------------------------------------------------- /LiquidDiffract/resources/human_readable/hubbel_compton/Fe.cmp: -------------------------------------------------------------------------------- 1 | Q f(q) Comp 2 | 0 2.60E+01 0 3 | 5.00E-03 2.60E+01 1.20E-02 4 | 1.00E-02 2.60E+01 5.00E-02 5 | 1.50E-02 2.59E+01 1.11E-01 6 | 2.00E-02 2.59E+01 1.95E-01 7 | 2.50E-02 2.58E+01 3.00E-01 8 | 3.00E-02 2.57E+01 4.23E-01 9 | 4.00E-02 2.55E+01 7.18E-01 10 | 5.00E-02 2.53E+01 1.06E+00 11 | 7.00E-02 2.47E+01 1.81E+00 12 | 9.00E-02 2.40E+01 2.54E+00 13 | 1.00E-01 2.37E+01 2.89E+00 14 | 1.25E-01 2.27E+01 3.68E+00 15 | 1.50E-01 2.18E+01 4.41E+00 16 | 1.75E-01 2.09E+01 5.10E+00 17 | 2.00E-01 2.00E+01 5.78E+00 18 | 2.50E-01 1.83E+01 7.14E+00 19 | 3.00E-01 1.67E+01 8.43E+00 20 | 4.00E-01 1.38E+01 1.07E+01 21 | 5.00E-01 1.15E+01 1.27E+01 22 | 6.00E-01 9.72E+00 1.43E+01 23 | 7.00E-01 8.47E+00 1.57E+01 24 | 8.00E-01 7.60E+00 1.68E+01 25 | 9.00E-01 6.99E+00 1.77E+01 26 | 1.00E+00 6.52E+00 1.85E+01 27 | 1.25E+00 5.56E+00 2.00E+01 28 | 1.50E+00 4.69E+00 2.11E+01 29 | 2.00E+00 3.15E+00 2.27E+01 30 | 2.50E+00 2.16E+00 2.37E+01 31 | 3.00E+00 1.76E+00 2.42E+01 32 | 3.50E+00 1.36E+00 2.46E+01 33 | 4.00E+00 1.23E+00 2.49E+01 34 | 5.00E+00 9.79E-01 2.53E+01 35 | 6.00E+00 7.95E-01 2.56E+01 36 | 7.00E+00 6.32E-01 2.58E+01 37 | -------------------------------------------------------------------------------- /LiquidDiffract/resources/human_readable/hubbel_compton/Fm.cmp: -------------------------------------------------------------------------------- 1 | Q f(q) Comp 2 | 0 1.00E+02 0 3 | 5.00E-03 1.00E+02 3.07E-02 4 | 1.00E-02 9.99E+01 1.20E-01 5 | 1.50E-02 9.98E+01 2.66E-01 6 | 2.00E-02 9.97E+01 4.63E-01 7 | 2.50E-02 9.95E+01 7.02E-01 8 | 3.00E-02 9.93E+01 9.78E-01 9 | 4.00E-02 9.88E+01 1.60E+00 10 | 5.00E-02 9.82E+01 2.28E+00 11 | 7.00E-02 9.68E+01 3.63E+00 12 | 9.00E-02 9.52E+01 4.92E+00 13 | 1.00E-01 9.44E+01 5.57E+00 14 | 1.25E-01 9.23E+01 7.20E+00 15 | 1.50E-01 9.00E+01 8.91E+00 16 | 1.75E-01 8.77E+01 1.06E+01 17 | 2.00E-01 8.53E+01 1.22E+01 18 | 2.50E-01 8.04E+01 1.53E+01 19 | 3.00E-01 7.56E+01 1.82E+01 20 | 4.00E-01 6.70E+01 2.35E+01 21 | 5.00E-01 5.99E+01 2.80E+01 22 | 6.00E-01 5.39E+01 3.23E+01 23 | 7.00E-01 4.89E+01 3.62E+01 24 | 8.00E-01 4.46E+01 4.00E+01 25 | 9.00E-01 4.11E+01 4.34E+01 26 | 1.00E+00 3.81E+01 4.66E+01 27 | 1.25E+00 3.20E+01 5.32E+01 28 | 1.50E+00 2.70E+01 5.83E+01 29 | 2.00E+00 1.91E+01 6.63E+01 30 | 2.50E+00 1.46E+01 7.22E+01 31 | 3.00E+00 1.25E+01 7.71E+01 32 | 3.50E+00 1.05E+01 8.09E+01 33 | 4.00E+00 9.12E+00 8.39E+01 34 | 5.00E+00 6.30E+00 8.81E+01 35 | 6.00E+00 4.84E+00 9.09E+01 36 | 7.00E+00 4.07E+00 9.29E+01 37 | -------------------------------------------------------------------------------- /LiquidDiffract/resources/human_readable/hubbel_compton/Fr.cmp: -------------------------------------------------------------------------------- 1 | Q f(q) Comp 2 | 0 8.70E+01 0 3 | 5.00E-03 8.70E+01 3.10E-02 4 | 1.00E-02 8.69E+01 1.22E-01 5 | 1.50E-02 8.68E+01 2.68E-01 6 | 2.00E-02 8.67E+01 4.61E-01 7 | 2.50E-02 8.65E+01 6.90E-01 8 | 3.00E-02 8.63E+01 9.45E-01 9 | 4.00E-02 8.57E+01 1.50E+00 10 | 5.00E-02 8.51E+01 2.08E+00 11 | 7.00E-02 8.37E+01 3.25E+00 12 | 9.00E-02 8.22E+01 4.48E+00 13 | 1.00E-01 8.14E+01 5.12E+00 14 | 1.25E-01 7.93E+01 6.77E+00 15 | 1.50E-01 7.70E+01 8.42E+00 16 | 1.75E-01 7.48E+01 1.00E+01 17 | 2.00E-01 7.26E+01 1.16E+01 18 | 2.50E-01 6.83E+01 1.46E+01 19 | 3.00E-01 6.45E+01 1.73E+01 20 | 4.00E-01 5.78E+01 2.18E+01 21 | 5.00E-01 5.19E+01 2.59E+01 22 | 6.00E-01 4.67E+01 2.98E+01 23 | 7.00E-01 4.22E+01 3.35E+01 24 | 8.00E-01 3.84E+01 3.68E+01 25 | 9.00E-01 3.52E+01 3.97E+01 26 | 1.00E+00 3.23E+01 4.23E+01 27 | 1.25E+00 2.61E+01 4.76E+01 28 | 1.50E+00 2.12E+01 5.20E+01 29 | 2.00E+00 1.55E+01 5.94E+01 30 | 2.50E+00 1.27E+01 6.51E+01 31 | 3.00E+00 1.06E+01 6.93E+01 32 | 3.50E+00 8.58E+00 7.23E+01 33 | 4.00E+00 7.40E+00 7.46E+01 34 | 5.00E+00 5.03E+00 7.79E+01 35 | 6.00E+00 4.12E+00 8.01E+01 36 | 7.00E+00 3.47E+00 8.18E+01 37 | -------------------------------------------------------------------------------- /LiquidDiffract/resources/human_readable/hubbel_compton/Ga.cmp: -------------------------------------------------------------------------------- 1 | Q f(q) Comp 2 | 0 3.10E+01 0 3 | 5.00E-03 3.10E+01 1.10E-02 4 | 1.00E-02 3.10E+01 4.40E-02 5 | 1.50E-02 3.09E+01 9.82E-02 6 | 2.00E-02 3.09E+01 1.72E-01 7 | 2.50E-02 3.08E+01 2.66E-01 8 | 3.00E-02 3.07E+01 3.77E-01 9 | 4.00E-02 3.05E+01 6.44E-01 10 | 5.00E-02 3.03E+01 9.59E-01 11 | 7.00E-02 2.97E+01 1.61E+00 12 | 9.00E-02 2.90E+01 2.42E+00 13 | 1.00E-01 2.87E+01 2.79E+00 14 | 1.25E-01 2.77E+01 3.67E+00 15 | 1.50E-01 2.67E+01 4.48E+00 16 | 1.75E-01 2.58E+01 5.23E+00 17 | 2.00E-01 2.49E+01 5.94E+00 18 | 2.50E-01 2.32E+01 7.29E+00 19 | 3.00E-01 2.15E+01 8.60E+00 20 | 4.00E-01 1.82E+01 1.11E+01 21 | 5.00E-01 1.54E+01 1.33E+01 22 | 6.00E-01 1.30E+01 1.52E+01 23 | 7.00E-01 1.10E+01 1.69E+01 24 | 8.00E-01 9.54E+00 1.84E+01 25 | 9.00E-01 8.45E+00 1.97E+01 26 | 1.00E+00 7.65E+00 2.08E+01 27 | 1.25E+00 6.38E+00 2.29E+01 28 | 1.50E+00 5.58E+00 2.44E+01 29 | 2.00E+00 4.19E+00 2.64E+01 30 | 2.50E+00 3.03E+00 2.77E+01 31 | 3.00E+00 2.38E+00 2.85E+01 32 | 3.50E+00 1.73E+00 2.91E+01 33 | 4.00E+00 1.53E+00 2.94E+01 34 | 5.00E+00 1.15E+00 2.99E+01 35 | 6.00E+00 9.73E-01 3.03E+01 36 | 7.00E+00 8.18E-01 3.05E+01 37 | -------------------------------------------------------------------------------- /LiquidDiffract/resources/human_readable/hubbel_compton/Gd.cmp: -------------------------------------------------------------------------------- 1 | Q f(q) Comp 2 | 0 6.40E+01 0 3 | 5.00E-03 6.40E+01 2.60E-02 4 | 1.00E-02 6.39E+01 1.04E-01 5 | 1.50E-02 6.38E+01 2.30E-01 6 | 2.00E-02 6.37E+01 4.00E-01 7 | 2.50E-02 6.36E+01 6.09E-01 8 | 3.00E-02 6.34E+01 8.50E-01 9 | 4.00E-02 6.30E+01 1.40E+00 10 | 5.00E-02 6.25E+01 2.00E+00 11 | 7.00E-02 6.13E+01 3.20E+00 12 | 9.00E-02 6.00E+01 4.31E+00 13 | 1.00E-01 5.93E+01 4.83E+00 14 | 1.25E-01 5.76E+01 6.12E+00 15 | 1.50E-01 5.58E+01 7.42E+00 16 | 1.75E-01 5.42E+01 8.73E+00 17 | 2.00E-01 5.24E+01 1.00E+01 18 | 2.50E-01 4.90E+01 1.25E+01 19 | 3.00E-01 4.58E+01 1.47E+01 20 | 4.00E-01 4.00E+01 1.89E+01 21 | 5.00E-01 3.53E+01 2.23E+01 22 | 6.00E-01 3.13E+01 2.52E+01 23 | 7.00E-01 2.79E+01 2.78E+01 24 | 8.00E-01 2.50E+01 3.02E+01 25 | 9.00E-01 2.25E+01 3.25E+01 26 | 1.00E+00 2.06E+01 3.46E+01 27 | 1.25E+00 1.71E+01 3.92E+01 28 | 1.50E+00 1.49E+01 4.29E+01 29 | 2.00E+00 1.12E+01 4.79E+01 30 | 2.50E+00 8.18E+00 5.12E+01 31 | 3.00E+00 6.67E+00 5.36E+01 32 | 3.50E+00 5.16E+00 5.55E+01 33 | 4.00E+00 4.63E+00 5.69E+01 34 | 5.00E+00 3.55E+00 5.91E+01 35 | 6.00E+00 2.71E+00 6.05E+01 36 | 7.00E+00 2.06E+00 6.14E+01 37 | -------------------------------------------------------------------------------- /LiquidDiffract/resources/human_readable/hubbel_compton/Ge.cmp: -------------------------------------------------------------------------------- 1 | Q f(q) Comp 2 | 0 3.20E+01 0 3 | 5.00E-03 3.20E+01 1.10E-02 4 | 1.00E-02 3.20E+01 4.20E-02 5 | 1.50E-02 3.19E+01 9.49E-02 6 | 2.00E-02 3.19E+01 1.67E-01 7 | 2.50E-02 3.18E+01 2.58E-01 8 | 3.00E-02 3.17E+01 3.67E-01 9 | 4.00E-02 3.15E+01 6.30E-01 10 | 5.00E-02 3.13E+01 9.44E-01 11 | 7.00E-02 3.06E+01 1.67E+00 12 | 9.00E-02 2.99E+01 2.45E+00 13 | 1.00E-01 2.95E+01 2.84E+00 14 | 1.25E-01 2.85E+01 3.78E+00 15 | 1.50E-01 2.75E+01 4.66E+00 16 | 1.75E-01 2.65E+01 5.47E+00 17 | 2.00E-01 2.55E+01 6.23E+00 18 | 2.50E-01 2.38E+01 7.62E+00 19 | 3.00E-01 2.21E+01 8.91E+00 20 | 4.00E-01 1.90E+01 1.13E+01 21 | 5.00E-01 1.62E+01 1.35E+01 22 | 6.00E-01 1.37E+01 1.55E+01 23 | 7.00E-01 1.17E+01 1.72E+01 24 | 8.00E-01 1.01E+01 1.87E+01 25 | 9.00E-01 8.87E+00 2.01E+01 26 | 1.00E+00 7.97E+00 2.12E+01 27 | 1.25E+00 6.56E+00 2.34E+01 28 | 1.50E+00 5.73E+00 2.50E+01 29 | 2.00E+00 4.37E+00 2.71E+01 30 | 2.50E+00 3.21E+00 2.85E+01 31 | 3.00E+00 2.52E+00 2.94E+01 32 | 3.50E+00 1.82E+00 2.99E+01 33 | 4.00E+00 1.61E+00 3.03E+01 34 | 5.00E+00 1.18E+00 3.09E+01 35 | 6.00E+00 1.00E+00 3.12E+01 36 | 7.00E+00 8.53E-01 3.15E+01 37 | -------------------------------------------------------------------------------- /LiquidDiffract/resources/human_readable/hubbel_compton/He.cmp: -------------------------------------------------------------------------------- 1 | Q f(q) Comp 2 | 0 2.00E+00 0 3 | 5.00E-03 2.00E+00 2.10E-03 4 | 1.00E-02 2.00E+00 5.00E-03 5 | 1.50E-02 2.00E+00 8.80E-03 6 | 2.00E-02 1.99E+00 1.41E-02 7 | 2.50E-02 1.99E+00 2.06E-02 8 | 3.00E-02 1.98E+00 2.99E-02 9 | 4.00E-02 1.97E+00 5.19E-02 10 | 5.00E-02 1.96E+00 8.05E-02 11 | 7.00E-02 1.92E+00 1.53E-01 12 | 9.00E-02 1.87E+00 2.45E-01 13 | 1.00E-01 1.84E+00 2.96E-01 14 | 1.25E-01 1.76E+00 4.32E-01 15 | 1.50E-01 1.66E+00 5.84E-01 16 | 1.75E-01 1.56E+00 7.36E-01 17 | 2.00E-01 1.46E+00 8.81E-01 18 | 2.50E-01 1.25E+00 1.15E+00 19 | 3.00E-01 1.06E+00 1.36E+00 20 | 4.00E-01 7.38E-01 1.66E+00 21 | 5.00E-01 5.10E-01 1.82E+00 22 | 6.00E-01 3.54E-01 1.90E+00 23 | 7.00E-01 2.50E-01 1.95E+00 24 | 8.00E-01 1.79E-01 1.97E+00 25 | 9.00E-01 1.30E-01 1.98E+00 26 | 1.00E+00 9.61E-02 1.99E+00 27 | 1.25E+00 4.84E-02 2.00E+00 28 | 1.50E+00 2.65E-02 2.00E+00 29 | 2.00E+00 9.64E-03 2.00E+00 30 | 2.50E+00 4.20E-03 2.00E+00 31 | 3.00E+00 2.09E-03 2.00E+00 32 | 3.50E+00 1.15E-03 2.00E+00 33 | 4.00E+00 6.86E-04 2.00E+00 34 | 5.00E+00 2.85E-04 2.00E+00 35 | 6.00E+00 1.39E-04 2.00E+00 36 | 7.00E+00 7.54E-05 2.00E+00 37 | -------------------------------------------------------------------------------- /LiquidDiffract/resources/human_readable/hubbel_compton/Hf.cmp: -------------------------------------------------------------------------------- 1 | Q f(q) Comp 2 | 0 7.20E+01 0 3 | 5.00E-03 7.20E+01 2.30E-02 4 | 1.00E-02 7.19E+01 9.00E-02 5 | 1.50E-02 7.19E+01 2.00E-01 6 | 2.00E-02 7.18E+01 3.50E-01 7 | 2.50E-02 7.16E+01 5.35E-01 8 | 3.00E-02 7.15E+01 1.51E-01 9 | 4.00E-02 7.11E+01 1.26E+00 10 | 5.00E-02 7.07E+01 1.82E+00 11 | 7.00E-02 6.95E+01 3.01E+00 12 | 9.00E-02 6.83E+01 4.14E+00 13 | 1.00E-01 6.76E+01 4.68E+00 14 | 1.25E-01 6.59E+01 5.97E+00 15 | 1.50E-01 6.41E+01 7.25E+00 16 | 1.75E-01 6.24E+01 8.53E+00 17 | 2.00E-01 6.07E+01 9.82E+00 18 | 2.50E-01 5.72E+01 1.23E+01 19 | 3.00E-01 5.38E+01 1.47E+01 20 | 4.00E-01 4.75E+01 1.90E+01 21 | 5.00E-01 4.20E+01 2.29E+01 22 | 6.00E-01 3.73E+01 2.61E+01 23 | 7.00E-01 3.32E+01 2.90E+01 24 | 8.00E-01 2.96E+01 3.16E+01 25 | 9.00E-01 2.65E+01 3.41E+01 26 | 1.00E+00 2.40E+01 3.64E+01 27 | 1.25E+00 1.93E+01 4.15E+01 28 | 1.50E+00 1.65E+01 4.58E+01 29 | 2.00E+00 1.30E+01 5.23E+01 30 | 2.50E+00 1.00E+01 5.65E+01 31 | 3.00E+00 8.05E+00 5.94E+01 32 | 3.50E+00 6.02E+00 6.15E+01 33 | 4.00E+00 5.41E+00 6.32E+01 34 | 5.00E+00 4.08E+00 6.58E+01 35 | 6.00E+00 3.28E+00 6.75E+01 36 | 7.00E+00 2.58E+00 6.87E+01 37 | -------------------------------------------------------------------------------- /LiquidDiffract/resources/human_readable/hubbel_compton/Hg.cmp: -------------------------------------------------------------------------------- 1 | Q f(q) Comp 2 | 0 8.00E+01 0 3 | 5.00E-03 8.00E+01 1.70E-02 4 | 1.00E-02 7.99E+01 6.90E-02 5 | 1.50E-02 7.99E+01 1.55E-01 6 | 2.00E-02 7.98E+01 2.73E-01 7 | 2.50E-02 7.97E+01 4.21E-01 8 | 3.00E-02 7.96E+01 5.97E-01 9 | 4.00E-02 7.92E+01 1.02E+00 10 | 5.00E-02 7.88E+01 1.52E+00 11 | 7.00E-02 7.78E+01 2.65E+00 12 | 9.00E-02 7.65E+01 3.83E+00 13 | 1.00E-01 7.58E+01 4.41E+00 14 | 1.25E-01 7.39E+01 5.81E+00 15 | 1.50E-01 7.20E+01 7.16E+00 16 | 1.75E-01 7.00E+01 8.47E+00 17 | 2.00E-01 6.79E+01 9.77E+00 18 | 2.50E-01 6.38E+01 1.23E+01 19 | 3.00E-01 5.99E+01 1.48E+01 20 | 4.00E-01 5.29E+01 1.95E+01 21 | 5.00E-01 4.71E+01 2.40E+01 22 | 6.00E-01 4.24E+01 2.80E+01 23 | 7.00E-01 3.83E+01 3.15E+01 24 | 8.00E-01 3.48E+01 3.44E+01 25 | 9.00E-01 3.15E+01 3.70E+01 26 | 1.00E+00 2.86E+01 3.93E+01 27 | 1.25E+00 2.26E+01 4.44E+01 28 | 1.50E+00 1.86E+01 4.89E+01 29 | 2.00E+00 1.43E+01 5.61E+01 30 | 2.50E+00 1.16E+01 6.12E+01 31 | 3.00E+00 9.49E+00 6.48E+01 32 | 3.50E+00 7.33E+00 6.74E+01 33 | 4.00E+00 6.41E+00 6.94E+01 34 | 5.00E+00 4.56E+00 7.22E+01 35 | 6.00E+00 3.77E+00 7.43E+01 36 | 7.00E+00 3.08E+00 7.57E+01 37 | -------------------------------------------------------------------------------- /LiquidDiffract/resources/human_readable/hubbel_compton/Ho.cmp: -------------------------------------------------------------------------------- 1 | Q f(q) Comp 2 | 0 6.70E+01 0 3 | 5.00E-03 6.70E+01 2.50E-02 4 | 1.00E-02 6.69E+01 1.01E-01 5 | 1.50E-02 6.69E+01 2.24E-01 6 | 2.00E-02 6.67E+01 3.89E-01 7 | 2.50E-02 6.66E+01 5.91E-01 8 | 3.00E-02 6.64E+01 8.24E-01 9 | 4.00E-02 6.60E+01 1.35E+00 10 | 5.00E-02 6.56E+01 1.92E+00 11 | 7.00E-02 6.45E+01 3.06E+00 12 | 9.00E-02 6.32E+01 4.11E+00 13 | 1.00E-01 6.26E+01 4.62E+00 14 | 1.25E-01 6.10E+01 5.89E+00 15 | 1.50E-01 5.94E+01 7.20E+00 16 | 1.75E-01 5.77E+01 8.53E+00 17 | 2.00E-01 5.60E+01 9.83E+00 18 | 2.50E-01 5.25E+01 1.23E+01 19 | 3.00E-01 4.91E+01 1.46E+01 20 | 4.00E-01 4.30E+01 1.88E+01 21 | 5.00E-01 3.78E+01 2.23E+01 22 | 6.00E-01 3.35E+01 2.54E+01 23 | 7.00E-01 2.98E+01 2.81E+01 24 | 8.00E-01 2.66E+01 3.07E+01 25 | 9.00E-01 2.39E+01 3.30E+01 26 | 1.00E+00 2.17E+01 3.52E+01 27 | 1.25E+00 1.78E+01 4.01E+01 28 | 1.50E+00 1.55E+01 4.41E+01 29 | 2.00E+00 1.19E+01 4.97E+01 30 | 2.50E+00 8.87E+00 5.32E+01 31 | 3.00E+00 7.17E+00 5.58E+01 32 | 3.50E+00 5.47E+00 5.78E+01 33 | 4.00E+00 4.90E+00 5.93E+01 34 | 5.00E+00 3.77E+00 6.16E+01 35 | 6.00E+00 2.93E+00 6.32E+01 36 | 7.00E+00 2.25E+00 6.42E+01 37 | -------------------------------------------------------------------------------- /LiquidDiffract/resources/human_readable/hubbel_compton/I.cmp: -------------------------------------------------------------------------------- 1 | Q f(q) Comp 2 | 0 5.30E+01 0 3 | 5.00E-03 5.30E+01 1.30E-02 4 | 1.00E-02 5.30E+01 5.40E-02 5 | 1.50E-02 5.29E+01 1.21E-01 6 | 2.00E-02 5.28E+01 2.13E-01 7 | 2.50E-02 5.27E+01 3.30E-01 8 | 3.00E-02 5.26E+01 4.70E-01 9 | 4.00E-02 5.23E+01 8.13E-01 10 | 5.00E-02 5.19E+01 1.23E+00 11 | 7.00E-02 5.09E+01 2.22E+00 12 | 9.00E-02 4.97E+01 3.33E+00 13 | 1.00E-01 4.91E+01 3.90E+00 14 | 1.25E-01 4.73E+01 5.33E+00 15 | 1.50E-01 4.56E+01 6.71E+00 16 | 1.75E-01 4.38E+01 8.03E+00 17 | 2.00E-01 4.22E+01 9.29E+00 18 | 2.50E-01 3.92E+01 1.16E+01 19 | 3.00E-01 3.66E+01 1.36E+01 20 | 4.00E-01 3.20E+01 1.69E+01 21 | 5.00E-01 2.80E+01 1.98E+01 22 | 6.00E-01 2.46E+01 2.25E+01 23 | 7.00E-01 2.20E+01 2.50E+01 24 | 8.00E-01 2.00E+01 2.73E+01 25 | 9.00E-01 1.84E+01 2.93E+01 26 | 1.00E+00 1.71E+01 3.11E+01 27 | 1.25E+00 1.44E+01 3.45E+01 28 | 1.50E+00 1.19E+01 3.70E+01 29 | 2.00E+00 7.98E+00 4.08E+01 30 | 2.50E+00 5.92E+00 4.35E+01 31 | 3.00E+00 5.10E+00 4.55E+01 32 | 3.50E+00 4.27E+00 4.71E+01 33 | 4.00E+00 3.72E+00 4.82E+01 34 | 5.00E+00 2.64E+00 4.98E+01 35 | 6.00E+00 1.88E+00 5.07E+01 36 | 7.00E+00 1.47E+00 5.13E+01 37 | -------------------------------------------------------------------------------- /LiquidDiffract/resources/human_readable/hubbel_compton/In.cmp: -------------------------------------------------------------------------------- 1 | Q f(q) Comp 2 | 0 4.90E+01 0 3 | 5.00E-03 5.00E+01 1.50E-02 4 | 1.00E-02 4.89E+01 6.20E-02 5 | 1.50E-02 4.89E+01 1.38E-01 6 | 2.00E-02 4.88E+01 2.42E-01 7 | 2.50E-02 4.87E+01 3.72E-01 8 | 3.00E-02 4.86E+01 5.27E-01 9 | 4.00E-02 4.83E+01 8.98E-01 10 | 5.00E-02 4.80E+01 1.33E+00 11 | 7.00E-02 4.71E+01 2.32E+00 12 | 9.00E-02 4.60E+01 3.34E+00 13 | 1.00E-01 4.55E+01 3.85E+00 14 | 1.25E-01 4.40E+01 5.07E+00 15 | 1.50E-01 4.25E+01 6.21E+00 16 | 1.75E-01 4.10E+01 7.28E+00 17 | 2.00E-01 3.96E+01 8.30E+00 18 | 2.50E-01 3.67E+01 1.02E+01 19 | 3.00E-01 3.40E+01 1.21E+01 20 | 4.00E-01 2.91E+01 1.54E+01 21 | 5.00E-01 2.53E+01 1.85E+01 22 | 6.00E-01 2.24E+01 2.13E+01 23 | 7.00E-01 2.02E+01 2.38E+01 24 | 8.00E-01 1.86E+01 2.59E+01 25 | 9.00E-01 1.72E+01 2.77E+01 26 | 1.00E+00 1.59E+01 2.92E+01 27 | 1.25E+00 1.29E+01 3.22E+01 28 | 1.50E+00 1.03E+01 3.46E+01 29 | 2.00E+00 6.91E+00 3.83E+01 30 | 2.50E+00 5.41E+00 4.08E+01 31 | 3.00E+00 4.65E+00 4.26E+01 32 | 3.50E+00 3.90E+00 4.40E+01 33 | 4.00E+00 3.34E+00 4.50E+01 34 | 5.00E+00 2.23E+00 4.63E+01 35 | 6.00E+00 1.64E+00 4.71E+01 36 | 7.00E+00 1.32E+00 4.75E+01 37 | -------------------------------------------------------------------------------- /LiquidDiffract/resources/human_readable/hubbel_compton/Ir.cmp: -------------------------------------------------------------------------------- 1 | Q f(q) Comp 2 | 0 7.70E+01 0 3 | 5.00E-03 7.70E+01 1.90E-02 4 | 1.00E-02 7.69E+01 7.60E-02 5 | 1.50E-02 7.69E+01 1.69E-01 6 | 2.00E-02 7.68E+01 2.97E-01 7 | 2.50E-02 7.67E+01 4.57E-01 8 | 3.00E-02 7.65E+01 6.46E-01 9 | 4.00E-02 7.62E+01 1.10E+00 10 | 5.00E-02 7.58E+01 1.62E+00 11 | 7.00E-02 7.47E+01 2.79E+00 12 | 9.00E-02 7.34E+01 3.98E+00 13 | 1.00E-01 7.27E+01 4.56E+00 14 | 1.25E-01 7.08E+01 5.94E+00 15 | 1.50E-01 6.89E+01 7.26E+00 16 | 1.75E-01 6.70E+01 8.55E+00 17 | 2.00E-01 6.50E+01 9.84E+00 18 | 2.50E-01 6.12E+01 1.24E+01 19 | 3.00E-01 5.75E+01 1.48E+01 20 | 4.00E-01 5.09E+01 1.94E+01 21 | 5.00E-01 4.53E+01 2.37E+01 22 | 6.00E-01 4.07E+01 2.74E+01 23 | 7.00E-01 3.66E+01 3.06E+01 24 | 8.00E-01 3.29E+01 3.33E+01 25 | 9.00E-01 2.97E+01 3.58E+01 26 | 1.00E+00 2.68E+01 3.81E+01 27 | 1.25E+00 2.12E+01 4.32E+01 28 | 1.50E+00 1.77E+01 4.77E+01 29 | 2.00E+00 1.38E+01 5.47E+01 30 | 2.50E+00 1.11E+01 5.95E+01 31 | 3.00E+00 8.96E+00 6.28E+01 32 | 3.50E+00 6.83E+00 6.52E+01 33 | 4.00E+00 6.01E+00 6.71E+01 34 | 5.00E+00 4.38E+00 6.98E+01 35 | 6.00E+00 3.60E+00 7.17E+01 36 | 7.00E+00 2.90E+00 7.31E+01 37 | -------------------------------------------------------------------------------- /LiquidDiffract/resources/human_readable/hubbel_compton/K.cmp: -------------------------------------------------------------------------------- 1 | Q f(q) Comp 2 | 0 1.90E+01 0 3 | 5.00E-03 1.90E+01 1.60E-02 4 | 1.00E-02 1.90E+01 6.20E-02 5 | 1.50E-02 1.89E+01 1.37E-01 6 | 2.00E-02 1.89E+01 2.38E-01 7 | 2.50E-02 1.87E+01 3.58E-01 8 | 3.00E-02 1.87E+01 4.95E-01 9 | 4.00E-02 1.85E+01 7.95E-01 10 | 5.00E-02 1.82E+01 1.11E+00 11 | 7.00E-02 1.76E+01 1.69E+00 12 | 9.00E-02 1.70E+01 2.23E+00 13 | 1.00E-01 1.67E+01 2.50E+00 14 | 1.25E-01 1.60E+01 3.19E+00 15 | 1.50E-01 1.52E+01 3.91E+00 16 | 1.75E-01 1.45E+01 4.62E+00 17 | 2.00E-01 1.37E+01 5.30E+00 18 | 2.50E-01 1.23E+01 6.56E+00 19 | 3.00E-01 1.10E+01 7.65E+00 20 | 4.00E-01 9.04E+00 9.41E+00 21 | 5.00E-01 7.87E+00 1.07E+01 22 | 6.00E-01 7.12E+00 1.16E+01 23 | 7.00E-01 6.51E+00 1.23E+01 24 | 8.00E-01 5.94E+00 1.30E+01 25 | 9.00E-01 5.38E+00 1.36E+01 26 | 1.00E+00 4.83E+00 1.42E+01 27 | 1.25E+00 3.61E+00 1.54E+01 28 | 1.50E+00 2.69E+00 1.62E+01 29 | 2.00E+00 1.74E+00 1.72E+01 30 | 2.50E+00 1.36E+00 1.77E+01 31 | 3.00E+00 1.19E+00 1.80E+01 32 | 3.50E+00 1.02E+00 1.83E+01 33 | 4.00E+00 8.96E-01 1.85E+01 34 | 5.00E+00 6.48E-01 1.88E+01 35 | 6.00E+00 4.61E-01 1.89E+01 36 | 7.00E+00 3.30E-01 1.89E+01 37 | -------------------------------------------------------------------------------- /LiquidDiffract/resources/human_readable/hubbel_compton/Kr.cmp: -------------------------------------------------------------------------------- 1 | Q f(q) Comp 2 | 0 3.60E+01 0 3 | 5.00E-03 3.60E+01 9.00E-03 4 | 1.00E-02 3.60E+01 3.50E-02 5 | 1.50E-02 3.59E+01 7.79E-02 6 | 2.00E-02 3.59E+01 1.38E-01 7 | 2.50E-02 3.58E+01 2.14E-01 8 | 3.00E-02 3.57E+01 3.06E-01 9 | 4.00E-02 3.55E+01 5.33E-01 10 | 5.00E-02 3.53E+01 8.12E-01 11 | 7.00E-02 3.47E+01 1.49E+00 12 | 9.00E-02 3.39E+01 2.29E+00 13 | 1.00E-01 3.34E+01 2.70E+00 14 | 1.25E-01 3.23E+01 3.76E+00 15 | 1.50E-01 3.10E+01 4.81E+00 16 | 1.75E-01 2.98E+01 5.81E+00 17 | 2.00E-01 2.85E+01 6.76E+00 18 | 2.50E-01 2.63E+01 8.55E+00 19 | 3.00E-01 2.44E+01 1.02E+01 20 | 4.00E-01 2.13E+01 1.28E+01 21 | 5.00E-01 1.88E+01 1.50E+01 22 | 6.00E-01 1.65E+01 1.68E+01 23 | 7.00E-01 1.44E+01 1.86E+01 24 | 8.00E-01 1.26E+01 2.01E+01 25 | 9.00E-01 1.10E+01 2.15E+01 26 | 1.00E+00 9.66E+00 2.28E+01 27 | 1.25E+00 7.48E+00 2.54E+01 28 | 1.50E+00 6.30E+00 2.73E+01 29 | 2.00E+00 4.99E+00 2.99E+01 30 | 2.50E+00 3.91E+00 3.15E+01 31 | 3.00E+00 3.10E+00 3.27E+01 32 | 3.50E+00 2.28E+00 3.34E+01 33 | 4.00E+00 1.97E+00 3.39E+01 34 | 5.00E+00 1.34E+00 3.46E+01 35 | 6.00E+00 1.12E+00 3.50E+01 36 | 7.00E+00 9.66E-01 3.53E+01 37 | -------------------------------------------------------------------------------- /LiquidDiffract/resources/human_readable/hubbel_compton/La.cmp: -------------------------------------------------------------------------------- 1 | Q f(q) Comp 2 | 0 5.70E+01 0 3 | 5.00E-03 5.70E+01 3.00E-02 4 | 1.00E-02 5.69E+01 1.19E-01 5 | 1.50E-02 5.68E+01 2.62E-01 6 | 2.00E-02 5.67E+01 4.55E-01 7 | 2.50E-02 5.65E+01 6.90E-01 8 | 3.00E-02 5.63E+01 9.58E-01 9 | 4.00E-02 5.59E+01 1.56E+00 10 | 5.00E-02 5.53E+01 2.20E+00 11 | 7.00E-02 5.40E+01 3.43E+00 12 | 9.00E-02 5.26E+01 4.54E+00 13 | 1.00E-01 5.19E+01 5.07E+00 14 | 1.25E-01 5.01E+01 6.37E+00 15 | 1.50E-01 4.84E+01 7.67E+00 16 | 1.75E-01 4.67E+01 8.96E+00 17 | 2.00E-01 4.51E+01 1.02E+01 18 | 2.50E-01 4.19E+01 1.26E+01 19 | 3.00E-01 3.90E+01 1.48E+01 20 | 4.00E-01 3.42E+01 1.86E+01 21 | 5.00E-01 3.03E+01 2.16E+01 22 | 6.00E-01 2.70E+01 2.41E+01 23 | 7.00E-01 2.41E+01 2.65E+01 24 | 8.00E-01 2.17E+01 2.88E+01 25 | 9.00E-01 1.98E+01 3.09E+01 26 | 1.00E+00 1.83E+01 3.28E+01 27 | 1.25E+00 1.55E+01 3.66E+01 28 | 1.50E+00 1.32E+01 3.94E+01 29 | 2.00E+00 9.23E+00 4.34E+01 30 | 2.50E+00 6.63E+00 4.63E+01 31 | 3.00E+00 5.60E+00 4.84E+01 32 | 3.50E+00 4.58E+00 5.01E+01 33 | 4.00E+00 4.04E+00 5.14E+01 34 | 5.00E+00 2.98E+00 5.32E+01 35 | 6.00E+00 2.17E+00 5.43E+01 36 | 7.00E+00 1.66E+00 5.50E+01 37 | -------------------------------------------------------------------------------- /LiquidDiffract/resources/human_readable/hubbel_compton/Li.cmp: -------------------------------------------------------------------------------- 1 | Q f(q) Comp 2 | 0 3.00E+00 0 3 | 5.00E-03 3.00E+00 6.60E-03 4 | 1.00E-02 2.99E+00 2.65E-02 5 | 1.50E-02 2.97E+00 5.85E-02 6 | 2.00E-02 2.95E+00 1.02E-01 7 | 2.50E-02 2.92E+00 1.54E-01 8 | 3.00E-02 2.89E+00 2.16E-01 9 | 4.00E-02 2.80E+00 3.54E-01 10 | 5.00E-02 2.71E+00 5.00E-01 11 | 7.00E-02 2.51E+00 7.65E-01 12 | 9.00E-02 2.31E+00 9.63E-01 13 | 1.00E-01 2.22E+00 1.03E+00 14 | 1.25E-01 2.04E+00 1.17E+00 15 | 1.50E-01 1.91E+00 1.25E+00 16 | 1.75E-01 1.82E+00 1.33E+00 17 | 2.00E-01 1.74E+00 1.42E+00 18 | 2.50E-01 1.63E+00 1.61E+00 19 | 3.00E-01 1.51E+00 1.80E+00 20 | 4.00E-01 1.27E+00 2.14E+00 21 | 5.00E-01 1.03E+00 2.42E+00 22 | 6.00E-01 8.26E-01 2.61E+00 23 | 7.00E-01 6.50E-01 2.75E+00 24 | 8.00E-01 5.12E-01 2.83E+00 25 | 9.00E-01 4.04E-01 2.89E+00 26 | 1.00E+00 3.20E-01 2.93E+00 27 | 1.25E+00 1.84E-01 2.97E+00 28 | 1.50E+00 1.10E-01 2.99E+00 29 | 2.00E+00 4.48E-02 3.00E+00 30 | 2.50E+00 2.09E-02 3.00E+00 31 | 3.00E+00 1.09E-02 3.00E+00 32 | 3.50E+00 6.19E-03 3.00E+00 33 | 4.00E+00 3.74E-03 3.00E+00 34 | 5.00E+00 1.59E-03 3.00E+00 35 | 6.00E+00 7.81E-04 3.00E+00 36 | 7.00E+00 4.27E-04 3.00E+00 37 | -------------------------------------------------------------------------------- /LiquidDiffract/resources/human_readable/hubbel_compton/Lu.cmp: -------------------------------------------------------------------------------- 1 | Q f(q) Comp 2 | 0 7.10E+01 0 3 | 5.00E-03 7.10E+01 2.40E-02 4 | 1.00E-02 7.09E+01 9.30E-02 5 | 1.50E-02 7.09E+01 2.07E-01 6 | 2.00E-02 7.08E+01 3.62E-01 7 | 2.50E-02 7.06E+01 5.53E-01 8 | 3.00E-02 7.05E+01 7.74E-01 9 | 4.00E-02 7.01E+01 1.29E+00 10 | 5.00E-02 6.96E+01 1.85E+00 11 | 7.00E-02 6.85E+01 3.02E+00 12 | 9.00E-02 6.73E+01 4.11E+00 13 | 1.00E-01 6.66E+01 4.63E+00 14 | 1.25E-01 6.50E+01 5.90E+00 15 | 1.50E-01 6.33E+01 7.18E+00 16 | 1.75E-01 6.16E+01 8.47E+00 17 | 2.00E-01 6.00E+01 9.76E+00 18 | 2.50E-01 5.65E+01 1.23E+01 19 | 3.00E-01 5.31E+01 1.46E+01 20 | 4.00E-01 4.67E+01 1.89E+01 21 | 5.00E-01 4.12E+01 2.26E+01 22 | 6.00E-01 3.66E+01 2.58E+01 23 | 7.00E-01 3.25E+01 2.87E+01 24 | 8.00E-01 2.90E+01 3.13E+01 25 | 9.00E-01 2.60E+01 3.38E+01 26 | 1.00E+00 2.35E+01 3.61E+01 27 | 1.25E+00 1.90E+01 4.12E+01 28 | 1.50E+00 1.63E+01 4.55E+01 29 | 2.00E+00 1.28E+01 5.18E+01 30 | 2.50E+00 9.79E+00 5.58E+01 31 | 3.00E+00 7.87E+00 5.86E+01 32 | 3.50E+00 5.95E+00 6.08E+01 33 | 4.00E+00 5.30E+00 6.25E+01 34 | 5.00E+00 4.02E+00 6.49E+01 35 | 6.00E+00 3.22E+00 6.66E+01 36 | 7.00E+00 2.51E+00 6.78E+01 37 | -------------------------------------------------------------------------------- /LiquidDiffract/resources/human_readable/hubbel_compton/Mg.cmp: -------------------------------------------------------------------------------- 1 | Q f(q) Comp 2 | 0 1.20E+01 0 3 | 5.00E-03 1.20E+01 1.00E-02 4 | 1.00E-02 1.20E+01 4.00E-02 5 | 1.50E-02 1.20E+01 8.91E-02 6 | 2.00E-02 1.19E+01 1.57E-01 7 | 2.50E-02 1.19E+01 2.41E-01 8 | 3.00E-02 1.18E+01 3.39E-01 9 | 4.00E-02 1.17E+01 5.70E-01 10 | 5.00E-02 1.15E+01 8.31E-01 11 | 7.00E-02 1.11E+01 1.31E+00 12 | 9.00E-02 1.07E+01 1.86E+00 13 | 1.00E-01 1.05E+01 2.07E+00 14 | 1.25E-01 9.96E+00 2.49E+00 15 | 1.50E-01 9.47E+00 2.83E+00 16 | 1.75E-01 9.09E+00 3.14E+00 17 | 2.00E-01 8.71E+00 3.44E+00 18 | 2.50E-01 8.01E+00 4.10E+00 19 | 3.00E-01 7.43E+00 4.77E+00 20 | 4.00E-01 6.19E+00 6.06E+00 21 | 5.00E-01 5.03E+00 7.18E+00 22 | 6.00E-01 4.05E+00 8.09E+00 23 | 7.00E-01 3.29E+00 8.78E+00 24 | 8.00E-01 2.72E+00 9.30E+00 25 | 9.00E-01 2.31E+00 9.69E+00 26 | 1.00E+00 2.02E+00 9.98E+00 27 | 1.25E+00 1.60E+00 1.04E+01 28 | 1.50E+00 1.39E+00 1.08E+01 29 | 2.00E+00 1.11E+00 1.12E+01 30 | 2.50E+00 8.88E-01 1.15E+01 31 | 3.00E+00 7.06E-01 1.17E+01 32 | 3.50E+00 5.24E-01 1.19E+01 33 | 4.00E+00 4.27E-01 1.19E+01 34 | 5.00E+00 2.32E-01 1.20E+01 35 | 6.00E+00 1.40E-01 1.20E+01 36 | 7.00E+00 8.11E-02 1.20E+01 37 | -------------------------------------------------------------------------------- /LiquidDiffract/resources/human_readable/hubbel_compton/Mn.cmp: -------------------------------------------------------------------------------- 1 | Q f(q) Comp 2 | 0 2.50E+01 0 3 | 5.00E-03 2.50E+01 1.30E-02 4 | 1.00E-02 2.50E+01 5.20E-02 5 | 1.50E-02 2.49E+01 1.17E-01 6 | 2.00E-02 2.49E+01 2.05E-01 7 | 2.50E-02 2.48E+01 3.15E-01 8 | 3.00E-02 2.47E+01 4.44E-01 9 | 4.00E-02 2.45E+01 7.51E-01 10 | 5.00E-02 2.43E+01 1.10E+00 11 | 7.00E-02 2.37E+01 1.87E+00 12 | 9.00E-02 2.30E+01 2.61E+00 13 | 1.00E-01 2.26E+01 2.95E+00 14 | 1.25E-01 2.17E+01 3.73E+00 15 | 1.50E-01 2.07E+01 4.44E+00 16 | 1.75E-01 1.99E+01 5.12E+00 17 | 2.00E-01 1.90E+01 5.79E+00 18 | 2.50E-01 1.73E+01 7.12E+00 19 | 3.00E-01 1.58E+01 8.38E+00 20 | 4.00E-01 1.30E+01 1.06E+01 21 | 5.00E-01 1.08E+01 1.25E+01 22 | 6.00E-01 9.21E+00 1.41E+01 23 | 7.00E-01 8.10E+00 1.53E+01 24 | 8.00E-01 7.33E+00 1.63E+01 25 | 9.00E-01 6.78E+00 1.72E+01 26 | 1.00E+00 6.33E+00 1.79E+01 27 | 1.25E+00 5.36E+00 1.93E+01 28 | 1.50E+00 4.45E+00 2.04E+01 29 | 2.00E+00 2.92E+00 2.19E+01 30 | 2.50E+00 2.01E+00 2.28E+01 31 | 3.00E+00 1.65E+00 2.33E+01 32 | 3.50E+00 1.30E+00 2.37E+01 33 | 4.00E+00 1.18E+00 2.40E+01 34 | 5.00E+00 9.40E-01 2.44E+01 35 | 6.00E+00 7.54E-01 2.46E+01 36 | 7.00E+00 5.90E-01 2.48E+01 37 | -------------------------------------------------------------------------------- /LiquidDiffract/resources/human_readable/hubbel_compton/Mo.cmp: -------------------------------------------------------------------------------- 1 | Q f(q) Comp 2 | 0 4.20E+01 0 3 | 5.00E-03 4.20E+01 1.60E-02 4 | 1.00E-02 4.20E+01 6.50E-02 5 | 1.50E-02 4.19E+01 1.44E-01 6 | 2.00E-02 4.18E+01 2.52E-01 7 | 2.50E-02 4.17E+01 3.87E-01 8 | 3.00E-02 4.16E+01 5.45E-01 9 | 4.00E-02 4.13E+01 9.18E-01 10 | 5.00E-02 4.10E+01 1.34E+00 11 | 7.00E-02 4.01E+01 2.26E+00 12 | 9.00E-02 3.92E+01 3.18E+00 13 | 1.00E-01 3.86E+01 3.63E+00 14 | 1.25E-01 3.73E+01 4.69E+00 15 | 1.50E-01 3.59E+01 5.72E+00 16 | 1.75E-01 3.45E+01 6.72E+00 17 | 2.00E-01 3.32E+01 7.69E+00 18 | 2.50E-01 3.06E+01 9.53E+00 19 | 3.00E-01 2.83E+01 1.13E+01 20 | 4.00E-01 2.45E+01 1.44E+01 21 | 5.00E-01 2.17E+01 1.72E+01 22 | 6.00E-01 1.95E+01 1.95E+01 23 | 7.00E-01 1.76E+01 2.13E+01 24 | 8.00E-01 1.59E+01 2.29E+01 25 | 9.00E-01 1.43E+01 2.43E+01 26 | 1.00E+00 1.28E+01 2.56E+01 27 | 1.25E+00 9.75E+00 2.84E+01 28 | 1.50E+00 7.69E+00 3.06E+01 29 | 2.00E+00 5.70E+00 3.38E+01 30 | 2.50E+00 4.70E+00 3.59E+01 31 | 3.00E+00 3.89E+00 3.74E+01 32 | 3.50E+00 3.08E+00 3.84E+01 33 | 4.00E+00 2.61E+00 3.92E+01 34 | 5.00E+00 1.67E+00 4.01E+01 35 | 6.00E+00 1.31E+00 4.06E+01 36 | 7.00E+00 1.12E+00 4.09E+01 37 | -------------------------------------------------------------------------------- /LiquidDiffract/resources/human_readable/hubbel_compton/N.cmp: -------------------------------------------------------------------------------- 1 | Q f(q) Comp 2 | 0 7.00E+00 0 3 | 5.00E-03 6.99E+00 3.00E-03 4 | 1.00E-02 6.99E+00 1.30E-02 5 | 1.50E-02 6.98E+00 2.92E-02 6 | 2.00E-02 6.96E+00 5.17E-02 7 | 2.50E-02 6.94E+00 8.04E-02 8 | 3.00E-02 6.92E+00 1.15E-01 9 | 4.00E-02 6.86E+00 2.02E-01 10 | 5.00E-02 6.78E+00 3.10E-01 11 | 7.00E-02 6.57E+00 5.80E-01 12 | 9.00E-02 6.32E+00 9.04E-01 13 | 1.00E-01 6.18E+00 1.08E+00 14 | 1.25E-01 5.80E+00 1.54E+00 15 | 1.50E-01 5.39E+00 2.00E+00 16 | 1.75E-01 4.97E+00 2.45E+00 17 | 2.00E-01 4.56E+00 2.86E+00 18 | 2.50E-01 3.83E+00 3.56E+00 19 | 3.00E-01 3.22E+00 4.10E+00 20 | 4.00E-01 2.39E+00 4.79E+00 21 | 5.00E-01 1.94E+00 5.18E+00 22 | 6.00E-01 1.69E+00 5.44E+00 23 | 7.00E-01 1.55E+00 5.64E+00 24 | 8.00E-01 1.45E+00 5.81E+00 25 | 9.00E-01 1.35E+00 5.97E+00 26 | 1.00E+00 1.26E+00 6.11E+00 27 | 1.25E+00 1.05E+00 6.42E+00 28 | 1.50E+00 8.38E-01 6.63E+00 29 | 2.00E+00 5.24E-01 6.86E+00 30 | 2.50E+00 3.23E-01 6.95E+00 31 | 3.00E+00 2.22E-01 6.98E+00 32 | 3.50E+00 1.32E-01 6.99E+00 33 | 4.00E+00 1.02E-01 7.00E+00 34 | 5.00E+00 4.25E-02 7.00E+00 35 | 6.00E+00 2.25E-02 7.00E+00 36 | 7.00E+00 1.31E-02 7.00E+00 37 | -------------------------------------------------------------------------------- /LiquidDiffract/resources/human_readable/hubbel_compton/Na.cmp: -------------------------------------------------------------------------------- 1 | Q f(q) Comp 2 | 0 1.10E+01 0 3 | 5.00E-03 1.10E+01 9.00E-03 4 | 1.00E-02 1.10E+01 3.60E-02 5 | 1.50E-02 1.10E+01 7.93E-02 6 | 2.00E-02 1.09E+01 1.38E-01 7 | 2.50E-02 1.09E+01 2.09E-01 8 | 3.00E-02 1.08E+01 2.91E-01 9 | 4.00E-02 1.07E+01 4.76E-01 10 | 5.00E-02 1.06E+01 6.74E-01 11 | 7.00E-02 1.02E+01 1.05E+00 12 | 9.00E-02 9.92E+00 1.36E+00 13 | 1.00E-01 9.76E+00 1.50E+00 14 | 1.25E-01 9.32E+00 1.83E+00 15 | 1.50E-01 9.02E+00 2.16E+00 16 | 1.75E-01 8.68E+00 2.52E+00 17 | 2.00E-01 8.34E+00 2.89E+00 18 | 2.50E-01 7.62E+00 3.67E+00 19 | 3.00E-01 6.87E+00 4.43E+00 20 | 4.00E-01 5.46E+00 5.80E+00 21 | 5.00E-01 4.29E+00 6.90E+00 22 | 6.00E-01 3.39E+00 7.72E+00 23 | 7.00E-01 2.75E+00 8.31E+00 24 | 8.00E-01 2.30E+00 8.73E+00 25 | 9.00E-01 1.99E+00 9.03E+00 26 | 1.00E+00 1.78E+00 9.25E+00 27 | 1.25E+00 1.42E+00 9.65E+00 28 | 1.50E+00 1.31E+00 9.94E+00 29 | 2.00E+00 1.03E+00 1.04E+01 30 | 2.50E+00 7.88E-01 1.07E+01 31 | 3.00E+00 6.11E-01 1.08E+01 32 | 3.50E+00 4.35E-01 1.09E+01 33 | 4.00E+00 3.50E-01 1.09E+01 34 | 5.00E+00 1.80E-01 1.10E+01 35 | 6.00E+00 1.06E-01 1.10E+01 36 | 7.00E+00 6.53E-02 1.10E+01 37 | -------------------------------------------------------------------------------- /LiquidDiffract/resources/human_readable/hubbel_compton/Nb.cmp: -------------------------------------------------------------------------------- 1 | Q f(q) Comp 2 | 0 4.10E+01 0 3 | 5.00E-03 4.10E+01 1.70E-02 4 | 1.00E-02 4.10E+01 6.80E-02 5 | 1.50E-02 4.09E+01 1.52E-01 6 | 2.00E-02 4.08E+01 2.65E-01 7 | 2.50E-02 4.07E+01 4.06E-01 8 | 3.00E-02 4.06E+01 5.71E-01 9 | 4.00E-02 4.03E+01 9.58E-01 10 | 5.00E-02 4.00E+01 1.40E+00 11 | 7.00E-02 3.91E+01 2.33E+00 12 | 9.00E-02 3.81E+01 3.24E+00 13 | 1.00E-01 3.76E+01 3.67E+00 14 | 1.25E-01 3.62E+01 4.72E+00 15 | 1.50E-01 3.49E+01 5.74E+00 16 | 1.75E-01 3.36E+01 6.72E+00 17 | 2.00E-01 3.23E+01 7.68E+00 18 | 2.50E-01 2.98E+01 9.51E+00 19 | 3.00E-01 2.76E+01 1.12E+01 20 | 4.00E-01 2.40E+01 1.43E+01 21 | 5.00E-01 2.12E+01 1.69E+01 22 | 6.00E-01 1.91E+01 1.91E+01 23 | 7.00E-01 1.72E+01 2.08E+01 24 | 8.00E-01 1.54E+01 2.24E+01 25 | 9.00E-01 1.38E+01 2.38E+01 26 | 1.00E+00 1.23E+01 2.51E+01 27 | 1.25E+00 9.31E+00 2.79E+01 28 | 1.50E+00 7.41E+00 3.01E+01 29 | 2.00E+00 5.58E+00 3.32E+01 30 | 2.50E+00 4.59E+00 3.52E+01 31 | 3.00E+00 3.77E+00 3.66E+01 32 | 3.50E+00 2.95E+00 3.76E+01 33 | 4.00E+00 2.50E+00 3.83E+01 34 | 5.00E+00 1.61E+00 3.91E+01 35 | 6.00E+00 1.27E+00 3.96E+01 36 | 7.00E+00 1.10E+00 4.00E+01 37 | -------------------------------------------------------------------------------- /LiquidDiffract/resources/human_readable/hubbel_compton/Nd.cmp: -------------------------------------------------------------------------------- 1 | Q f(q) Comp 2 | 0 6.00E+01 0 3 | 5.00E-03 6.00E+01 2.90E-02 4 | 1.00E-02 5.99E+01 1.14E-01 5 | 1.50E-02 5.98E+01 2.52E-01 6 | 2.00E-02 5.97E+01 4.37E-01 7 | 2.50E-02 5.96E+01 6.62E-01 8 | 3.00E-02 5.94E+01 9.18E-01 9 | 4.00E-02 5.89E+01 1.49E+00 10 | 5.00E-02 5.84E+01 2.10E+00 11 | 7.00E-02 5.72E+01 3.27E+00 12 | 9.00E-02 5.59E+01 4.33E+00 13 | 1.00E-01 5.52E+01 4.85E+00 14 | 1.25E-01 5.36E+01 6.14E+00 15 | 1.50E-01 5.19E+01 7.46E+00 16 | 1.75E-01 5.02E+01 8.77E+00 17 | 2.00E-01 4.85E+01 1.00E+01 18 | 2.50E-01 4.52E+01 1.24E+01 19 | 3.00E-01 4.20E+01 1.47E+01 20 | 4.00E-01 3.67E+01 1.86E+01 21 | 5.00E-01 3.24E+01 2.18E+01 22 | 6.00E-01 2.87E+01 2.45E+01 23 | 7.00E-01 2.56E+01 2.70E+01 24 | 8.00E-01 2.30E+01 2.94E+01 25 | 9.00E-01 2.09E+01 3.16E+01 26 | 1.00E+00 1.92E+01 3.36E+01 27 | 1.25E+00 1.62E+01 3.78E+01 28 | 1.50E+00 1.40E+01 4.10E+01 29 | 2.00E+00 1.01E+01 4.54E+01 30 | 2.50E+00 7.25E+00 4.84E+01 31 | 3.00E+00 6.03E+00 5.07E+01 32 | 3.50E+00 4.82E+00 5.24E+01 33 | 4.00E+00 4.29E+00 5.38E+01 34 | 5.00E+00 3.24E+00 5.58E+01 35 | 6.00E+00 2.40E+00 5.70E+01 36 | 7.00E+00 1.82E+00 5.78E+01 37 | -------------------------------------------------------------------------------- /LiquidDiffract/resources/human_readable/hubbel_compton/Ne.cmp: -------------------------------------------------------------------------------- 1 | Q f(q) Comp 2 | 0 1.00E+01 0 3 | 5.00E-03 1.00E+01 2.00E-03 4 | 1.00E-02 9.99E+00 9.00E-03 5 | 1.50E-02 9.98E+00 2.01E-02 6 | 2.00E-02 9.97E+00 3.51E-02 7 | 2.50E-02 9.96E+00 5.56E-02 8 | 3.00E-02 9.94E+00 7.99E-02 9 | 4.00E-02 9.89E+00 1.41E-01 10 | 5.00E-02 9.83E+00 2.18E-01 11 | 7.00E-02 9.67E+00 4.17E-01 12 | 9.00E-02 9.47E+00 6.69E-01 13 | 1.00E-01 9.35E+00 8.12E-01 14 | 1.25E-01 9.02E+00 1.21E+00 15 | 1.50E-01 8.64E+00 1.63E+00 16 | 1.75E-01 8.23E+00 2.09E+00 17 | 2.00E-01 7.80E+00 2.55E+00 18 | 2.50E-01 6.93E+00 3.44E+00 19 | 3.00E-01 6.08E+00 4.27E+00 20 | 4.00E-01 4.61E+00 5.64E+00 21 | 5.00E-01 3.53E+00 6.64E+00 22 | 6.00E-01 2.79E+00 7.32E+00 23 | 7.00E-01 2.29E+00 7.71E+00 24 | 8.00E-01 1.97E+00 8.09E+00 25 | 9.00E-01 1.75E+00 8.31E+00 26 | 1.00E+00 1.61E+00 8.49E+00 27 | 1.25E+00 1.38E+00 8.84E+00 28 | 1.50E+00 1.22E+00 9.11E+00 29 | 2.00E+00 9.27E-01 9.52E+00 30 | 2.50E+00 6.78E-01 9.75E+00 31 | 3.00E+00 5.14E-01 9.88E+00 32 | 3.50E+00 3.49E-01 9.94E+00 33 | 4.00E+00 2.18E-01 9.97E+00 34 | 5.00E+00 1.36E-01 9.99E+00 35 | 6.00E+00 1.19E-02 1.00E+01 36 | 7.00E+00 4.69E-02 1.00E+01 37 | -------------------------------------------------------------------------------- /LiquidDiffract/resources/human_readable/hubbel_compton/Ni.cmp: -------------------------------------------------------------------------------- 1 | Q f(q) Comp 2 | 0 2.80E+01 0 3 | 5.00E-03 2.80E+01 1.10E-02 4 | 1.00E-02 2.80E+01 4.50E-02 5 | 1.50E-02 2.79E+01 1.01E-01 6 | 2.00E-02 2.79E+01 1.77E-01 7 | 2.50E-02 2.78E+01 2.13E-01 8 | 3.00E-02 2.78E+01 3.87E-01 9 | 4.00E-02 2.76E+01 6.61E-01 10 | 5.00E-02 2.74E+01 9.81E-01 11 | 7.00E-02 2.68E+01 1.70E+00 12 | 9.00E-02 2.61E+01 2.42E+00 13 | 1.00E-01 2.58E+01 2.71E+00 14 | 1.25E-01 2.49E+01 3.58E+00 15 | 1.50E-01 2.39E+01 4.32E+00 16 | 1.75E-01 2.30E+01 5.03E+00 17 | 2.00E-01 2.21E+01 5.73E+00 18 | 2.50E-01 2.04E+01 7.11E+00 19 | 3.00E-01 1.87E+01 8.46E+00 20 | 4.00E-01 1.55E+01 1.09E+01 21 | 5.00E-01 1.29E+01 1.30E+01 22 | 6.00E-01 1.09E+01 1.42E+01 23 | 7.00E-01 9.34E+00 1.63E+01 24 | 8.00E-01 8.25E+00 1.76E+01 25 | 9.00E-01 7.41E+00 1.87E+01 26 | 1.00E+00 6.91E+00 1.95E+01 27 | 1.25E+00 5.90E+00 2.12E+01 28 | 1.50E+00 5.09E+00 2.24E+01 29 | 2.00E+00 3.59E+00 2.42E+01 30 | 2.50E+00 2.49E+00 2.53E+01 31 | 3.00E+00 1.99E+00 2.60E+01 32 | 3.50E+00 1.48E+00 2.64E+01 33 | 4.00E+00 1.34E+00 2.67E+01 34 | 5.00E+00 1.05E+00 2.72E+01 35 | 6.00E+00 8.72E-01 2.75E+01 36 | 7.00E+00 7.14E-01 2.77E+01 37 | -------------------------------------------------------------------------------- /LiquidDiffract/resources/human_readable/hubbel_compton/Np.cmp: -------------------------------------------------------------------------------- 1 | Q f(q) Comp 2 | 0 9.30E+01 0 3 | 5.00E-03 9.30E+01 3.30E-02 4 | 1.00E-02 9.29E+01 1.30E-01 5 | 1.50E-02 9.28E+01 2.87E-01 6 | 2.00E-02 9.26E+01 4.99E-01 7 | 2.50E-02 9.25E+01 7.57E-01 8 | 3.00E-02 9.22E+01 1.05E+00 9 | 4.00E-02 9.17E+01 1.72E+00 10 | 5.00E-02 9.10E+01 2.44E+00 11 | 7.00E-02 8.95E+01 3.86E+00 12 | 9.00E-02 8.77E+01 5.19E+00 13 | 1.00E-01 8.68E+01 5.85E+00 14 | 1.25E-01 8.46E+01 7.48E+00 15 | 1.50E-01 8.23E+01 9.14E+00 16 | 1.75E-01 8.00E+01 1.08E+01 17 | 2.00E-01 7.77E+01 1.24E+01 18 | 2.50E-01 7.31E+01 1.54E+01 19 | 3.00E-01 6.89E+01 1.82E+01 20 | 4.00E-01 6.15E+01 2.32E+01 21 | 5.00E-01 5.54E+01 2.75E+01 22 | 6.00E-01 5.01E+01 3.13E+01 23 | 7.00E-01 4.55E+01 3.50E+01 24 | 8.00E-01 4.15E+01 3.85E+01 25 | 9.00E-01 3.81E+01 4.17E+01 26 | 1.00E+00 3.51E+01 4.46E+01 27 | 1.25E+00 2.90E+01 5.05E+01 28 | 1.50E+00 2.39E+01 5.51E+01 29 | 2.00E+00 1.69E+01 6.24E+01 30 | 2.50E+00 1.35E+01 6.83E+01 31 | 3.00E+00 1.15E+01 7.29E+01 32 | 3.50E+00 9.58E+00 7.64E+01 33 | 4.00E+00 8.24E+00 7.90E+01 34 | 5.00E+00 5.57E+00 8.26E+01 35 | 6.00E+00 4.43E+00 8.51E+01 36 | 7.00E+00 3.76E+00 8.69E+01 37 | -------------------------------------------------------------------------------- /LiquidDiffract/resources/human_readable/hubbel_compton/O.cmp: -------------------------------------------------------------------------------- 1 | Q f(q) Comp 2 | 0 8.00E+00 0 3 | 5.00E-03 7.99E+00 3.00E-03 4 | 1.00E-02 7.99E+00 1.10E-02 5 | 1.50E-02 7.98E+00 2.53E-02 6 | 2.00E-02 7.97E+00 4.48E-02 7 | 2.50E-02 7.95E+00 6.98E-02 8 | 3.00E-02 7.93E+00 1.00E-01 9 | 4.00E-02 7.87E+00 1.76E-01 10 | 5.00E-02 7.19E+00 2.71E-01 11 | 7.00E-02 7.61E+00 5.14E-01 12 | 9.00E-02 7.32E+00 8.12E-01 13 | 1.00E-01 7.24E+00 9.77E-01 14 | 1.25E-01 6.87E+00 1.42E+00 15 | 1.50E-01 6.47E+00 1.89E+00 16 | 1.75E-01 6.05E+00 2.35E+00 17 | 2.00E-01 5.62E+00 2.80E+00 18 | 2.50E-01 4.80E+00 3.61E+00 19 | 3.00E-01 4.09E+00 4.29E+00 20 | 4.00E-01 3.00E+00 5.25E+00 21 | 5.00E-01 2.34E+00 5.83E+00 22 | 6.00E-01 1.94E+00 6.12E+00 23 | 7.00E-01 1.71E+00 6.41E+00 24 | 8.00E-01 1.57E+00 6.60E+00 25 | 9.00E-01 1.46E+00 6.76E+00 26 | 1.00E+00 1.32E+00 6.90E+00 27 | 1.25E+00 1.18E+00 7.22E+00 28 | 1.50E+00 9.96E-01 7.46E+00 29 | 2.00E+00 6.72E-01 7.76E+00 30 | 2.50E+00 4.42E-01 7.90E+00 31 | 3.00E+00 3.18E-01 7.96E+00 32 | 3.50E+00 1.95E-01 7.98E+00 33 | 4.00E+00 1.52E-01 7.99E+00 34 | 5.00E+00 6.69E-02 8.00E+00 35 | 6.00E+00 3.65E-02 8.00E+00 36 | 7.00E+00 2.11E-02 8.00E+00 37 | -------------------------------------------------------------------------------- /LiquidDiffract/resources/human_readable/hubbel_compton/Os.cmp: -------------------------------------------------------------------------------- 1 | Q f(q) Comp 2 | 0 7.60E+01 0 3 | 5.00E-03 7.60E+01 2.00E-02 4 | 1.00E-02 7.59E+01 7.80E-02 5 | 1.50E-02 7.59E+01 1.74E-01 6 | 2.00E-02 7.58E+01 3.06E-01 7 | 2.50E-02 7.57E+01 4.70E-01 8 | 3.00E-02 7.55E+01 6.64E-01 9 | 4.00E-02 7.52E+01 1.13E+00 10 | 5.00E-02 7.47E+01 1.66E+00 11 | 7.00E-02 7.36E+01 2.84E+00 12 | 9.00E-02 7.23E+01 4.02E+00 13 | 1.00E-01 7.17E+01 4.59E+00 14 | 1.25E-01 6.98E+01 5.95E+00 15 | 1.50E-01 6.79E+01 7.24E+00 16 | 1.75E-01 6.60E+01 8.52E+00 17 | 2.00E-01 6.41E+01 9.79E+00 18 | 2.50E-01 6.03E+01 1.23E+01 19 | 3.00E-01 5.67E+01 1.47E+01 20 | 4.00E-01 5.02E+01 1.93E+01 21 | 5.00E-01 4.47E+01 2.35E+01 22 | 6.00E-01 4.00E+01 2.72E+01 23 | 7.00E-01 3.59E+01 3.03E+01 24 | 8.00E-01 3.23E+01 3.30E+01 25 | 9.00E-01 2.90E+01 3.54E+01 26 | 1.00E+00 2.62E+01 3.77E+01 27 | 1.25E+00 2.02E+01 4.28E+01 28 | 1.50E+00 1.74E+01 4.73E+01 29 | 2.00E+00 1.37E+01 5.42E+01 30 | 2.50E+00 1.09E+01 5.89E+01 31 | 3.00E+00 8.18E+00 6.21E+01 32 | 3.50E+00 6.67E+00 6.45E+01 33 | 4.00E+00 5.89E+00 6.63E+01 34 | 5.00E+00 4.32E+00 6.90E+01 35 | 6.00E+00 3.54E+00 7.09E+01 36 | 7.00E+00 2.84E+00 7.22E+01 37 | -------------------------------------------------------------------------------- /LiquidDiffract/resources/human_readable/hubbel_compton/P.cmp: -------------------------------------------------------------------------------- 1 | Q f(q) Comp 2 | 0 1.50E+01 0 3 | 5.00E-03 1.50E+01 8.00E-03 4 | 1.00E-02 1.50E+01 3.20E-02 5 | 1.50E-02 1.49E+01 1.12E-02 6 | 2.00E-02 1.49E+01 1.26E-01 7 | 2.50E-02 1.49E+01 1.94E-01 8 | 3.00E-02 1.48E+01 2.77E-01 9 | 4.00E-02 1.46E+01 4.77E-01 10 | 5.00E-02 1.45E+01 7.19E-01 11 | 7.00E-02 1.40E+01 1.28E+00 12 | 9.00E-02 1.34E+01 1.90E+00 13 | 1.00E-01 1.31E+01 2.21E+00 14 | 1.25E-01 1.24E+01 2.94E+00 15 | 1.50E-01 1.16E+01 3.61E+00 16 | 1.75E-01 1.09E+01 4.21E+00 17 | 2.00E-01 1.03E+01 4.73E+00 18 | 2.50E-01 9.33E+00 5.61E+00 19 | 3.00E-01 8.59E+00 6.31E+00 20 | 4.00E-01 7.54E+00 7.44E+00 21 | 5.00E-01 6.67E+00 8.42E+00 22 | 6.00E-01 5.8182 9.32E+00 23 | 7.00E-01 5.01E+00 1.01E+01 24 | 8.00E-01 4.27E+00 1.08E+01 25 | 9.00E-01 3.6377 1.14E+01 26 | 1.00E+00 3.11E+00 1.19E+01 27 | 1.25E+00 2.22E+00 1.27E+01 28 | 1.50E+00 1.7379 1.32E+01 29 | 2.00E+00 1.33E+00 1.38E+01 30 | 2.50E+00 1.11E+00 1.42E+01 31 | 3.00E+00 9.45E-01 1.45E+01 32 | 3.50E+00 7.77E-01 1.47E+01 33 | 4.00E+00 6.50E-01 1.48E+01 34 | 5.00E+00 4.07E-01 1.49E+01 35 | 6.00E+00 2.64E-01 1.50E+01 36 | 7.00E+00 1.74E-01 1.50E+01 37 | -------------------------------------------------------------------------------- /LiquidDiffract/resources/human_readable/hubbel_compton/Pa.cmp: -------------------------------------------------------------------------------- 1 | Q f(q) Comp 2 | 0 9.10E+01 0 3 | 5.00E-03 9.10E+01 3.40E-02 4 | 1.00E-02 9.09E+01 1.34E-01 5 | 1.50E-02 9.08E+01 2.96E-01 6 | 2.00E-02 9.06E+01 5.14E-01 7 | 2.50E-02 9.04E+01 7.78E-01 8 | 3.00E-02 9.02E+01 1.08E+00 9 | 4.00E-02 8.96E+01 1.76E+00 10 | 5.00E-02 8.90E+01 2.49E+00 11 | 7.00E-02 8.74E+01 3.90E+00 12 | 9.00E-02 8.56E+01 5.23E+00 13 | 1.00E-01 8.47E+01 5.87E+00 14 | 1.25E-01 8.25E+01 7.50E+00 15 | 1.50E-01 8.02E+01 9.14E+00 16 | 1.75E-01 7.80E+01 1.08E+01 17 | 2.00E-01 7.57E+01 1.23E+01 18 | 2.50E-01 7.13E+01 1.54E+01 19 | 3.00E-01 6.72E+01 1.82E+01 20 | 4.00E-01 6.02E+01 2.31E+01 21 | 5.00E-01 5.43E+01 2.72E+01 22 | 6.00E-01 4.90E+01 3.10E+01 23 | 7.00E-01 4.44E+01 3.46E+01 24 | 8.00E-01 4.05E+01 3.80E+01 25 | 9.00E-01 3.71E+01 4.11E+01 26 | 1.00E+00 3.42E+01 4.39E+01 27 | 1.25E+00 2.80E+01 4.96E+01 28 | 1.50E+00 2.30E+01 5.40E+01 29 | 2.00E+00 1.64E+01 6.14E+01 30 | 2.50E+00 1.32E+01 6.72E+01 31 | 3.00E+00 1.12E+01 7.17E+01 32 | 3.50E+00 9.27E+00 7.51E+01 33 | 4.00E+00 7.97E+00 7.76E+01 34 | 5.00E+00 5.38E+00 8.11E+01 35 | 6.00E+00 4.33E+00 8.35E+01 36 | 7.00E+00 3.67E+00 8.52E+01 37 | -------------------------------------------------------------------------------- /LiquidDiffract/resources/human_readable/hubbel_compton/Pb.cmp: -------------------------------------------------------------------------------- 1 | Q f(q) Comp 2 | 0 8.20E+01 0 3 | 5.00E-03 8.20E+01 1.80E-02 4 | 1.00E-02 8.19E+01 7.20E-02 5 | 1.50E-02 8.19E+01 1.60E-01 6 | 2.00E-02 8.18E+01 2.81E-01 7 | 2.50E-02 8.16E+01 4.34E-01 8 | 3.00E-02 8.15E+01 6.15E-01 9 | 4.00E-02 8.11E+01 1.05E+00 10 | 5.00E-02 8.06E+01 1.57E+00 11 | 7.00E-02 7.94E+01 2.76E+00 12 | 9.00E-02 7.80E+01 4.02E+00 13 | 1.00E-01 7.73E+01 4.66E+00 14 | 1.25E-01 7.53E+01 6.21E+00 15 | 1.50E-01 7.33E+01 7.69E+00 16 | 1.75E-01 7.12E+01 9.10E+00 17 | 2.00E-01 6.92E+01 1.04E+01 18 | 2.50E-01 6.53E+01 1.30E+01 19 | 3.00E-01 6.15E+01 1.54E+01 20 | 4.00E-01 5.44E+01 2.00E+01 21 | 5.00E-01 4.85E+01 2.43E+01 22 | 6.00E-01 4.35E+01 2.84E+01 23 | 7.00E-01 3.94E+01 3.20E+01 24 | 8.00E-01 3.59E+01 3.51E+01 25 | 9.00E-01 3.27E+01 3.78E+01 26 | 1.00E+00 2.97E+01 4.02E+01 27 | 1.25E+00 2.36E+01 4.53E+01 28 | 1.50E+00 1.93E+01 4.97E+01 29 | 2.00E+00 1.46E+01 5.70E+01 30 | 2.50E+00 1.20E+01 6.23E+01 31 | 3.00E+00 9.84E+00 6.61E+01 32 | 3.50E+00 7.69E+00 6.88E+01 33 | 4.00E+00 6.69E+00 7.09E+01 34 | 5.00E+00 4.68E+00 7.39E+01 35 | 6.00E+00 3.87E+00 7.60E+01 36 | 7.00E+00 3.20E+00 7.75E+01 37 | -------------------------------------------------------------------------------- /LiquidDiffract/resources/human_readable/hubbel_compton/Pd.cmp: -------------------------------------------------------------------------------- 1 | Q f(q) Comp 2 | 0 4.60E+01 0 3 | 5.00E-03 4.60E+01 1.00E-02 4 | 1.00E-02 4.60E+01 3.90E-02 5 | 1.50E-02 4.59E+01 8.81E-02 6 | 2.00E-02 4.59E+01 1.56E-01 7 | 2.50E-02 4.58E+01 2.42E-01 8 | 3.00E-02 4.57E+01 3.46E-01 9 | 4.00E-02 4.55E+01 6.04E-01 10 | 5.00E-02 4.52E+01 9.23E-01 11 | 7.00E-02 4.45E+01 1.71E+00 12 | 9.00E-02 4.37E+01 2.62E+00 13 | 1.00E-01 4.32E+01 3.10E+00 14 | 1.25E-01 4.18E+01 4.33E+00 15 | 1.50E-01 4.04E+01 5.54E+00 16 | 1.75E-01 3.88E+01 6.67E+00 17 | 2.00E-01 3.73E+01 7.73E+00 18 | 2.50E-01 3.42E+01 9.65E+00 19 | 3.00E-01 3.14E+01 1.14E+01 20 | 4.00E-01 2.68E+01 1.48E+01 21 | 5.00E-01 2.35E+01 1.79E+01 22 | 6.00E-01 2.10E+01 2.07E+01 23 | 7.00E-01 1.92E+01 2.29E+01 24 | 8.00E-01 1.76E+01 2.48E+01 25 | 9.00E-01 1.61E+01 2.63E+01 26 | 1.00E+00 1.47E+01 2.77E+01 27 | 1.25E+00 1.16E+01 3.05E+01 28 | 1.50E+00 9.08E+00 3.29E+01 29 | 2.00E+00 6.30E+00 3.63E+01 30 | 2.50E+00 5.10E+00 3.87E+01 31 | 3.00E+00 4.34E+00 4.04E+01 32 | 3.50E+00 3.57E+00 4.16E+01 33 | 4.00E+00 3.04E+00 4.25E+01 34 | 5.00E+00 1.98E+00 4.37E+01 35 | 6.00E+00 1.48E+00 4.43E+01 36 | 7.00E+00 1.22E+00 4.47E+01 37 | -------------------------------------------------------------------------------- /LiquidDiffract/resources/human_readable/hubbel_compton/Pm.cmp: -------------------------------------------------------------------------------- 1 | Q f(q) Comp 2 | 0 6.10E+01 0 3 | 5.00E-03 6.10E+01 2.80E-02 4 | 1.00E-02 6.09E+01 1.12E-01 5 | 1.50E-02 6.08E+01 2.48E-01 6 | 2.00E-02 6.07E+01 4.29E-01 7 | 2.50E-02 6.06E+01 6.50E-01 8 | 3.00E-02 6.04E+01 9.03E-01 9 | 4.00E-02 5.99E+01 1.47E+00 10 | 5.00E-02 5.94E+01 2.07E+00 11 | 7.00E-02 5.82E+01 3.24E+00 12 | 9.00E-02 5.69E+01 4.30E+00 13 | 1.00E-01 5.63E+01 4.82E+00 14 | 1.25E-01 5.46E+01 6.11E+00 15 | 1.50E-01 5.30E+01 7.43E+00 16 | 1.75E-01 5.13E+01 8.74E+00 17 | 2.00E-01 4.96E+01 1.00E+01 18 | 2.50E-01 4.62E+01 1.24E+01 19 | 3.00E-01 4.30E+01 1.47E+01 20 | 4.00E-01 3.75E+01 1.86E+01 21 | 5.00E-01 3.31E+01 2.19E+01 22 | 6.00E-01 2.94E+01 2.46E+01 23 | 7.00E-01 2.62E+01 2.72E+01 24 | 8.00E-01 2.35E+01 2.96E+01 25 | 9.00E-01 2.13E+01 3.18E+01 26 | 1.00E+00 1.95E+01 3.38E+01 27 | 1.25E+00 1.64E+01 3.82E+01 28 | 1.50E+00 1.42E+01 4.15E+01 29 | 2.00E+00 1.04E+01 4.60E+01 30 | 2.50E+00 7.47E+00 4.91E+01 31 | 3.00E+00 6.19E+00 5.14E+01 32 | 3.50E+00 4.90E+00 5.32E+01 33 | 4.00E+00 4.37E+00 5.46E+01 34 | 5.00E+00 3.32E+00 5.66E+01 35 | 6.00E+00 2.48E+00 5.79E+01 36 | 7.00E+00 1.88E+00 5.87E+01 37 | -------------------------------------------------------------------------------- /LiquidDiffract/resources/human_readable/hubbel_compton/Po.cmp: -------------------------------------------------------------------------------- 1 | Q f(q) Comp 2 | 0 8.40E+01 0 3 | 5.00E-03 8.40E+01 1.70E-02 4 | 1.00E-02 8.39E+01 6.80E-02 5 | 1.50E-02 8.39E+01 1.52E-01 6 | 2.00E-02 8.38E+01 2.67E-01 7 | 2.50E-02 8.36E+01 4.14E-01 8 | 3.00E-02 8.35E+01 5.88E-01 9 | 4.00E-02 8.31E+01 1.01E+00 10 | 5.00E-02 8.26E+01 1.52E+00 11 | 7.00E-02 8.13E+01 2.71E+00 12 | 9.00E-02 7.98E+01 4.02E+00 13 | 1.00E-01 7.90E+01 4.68E+00 14 | 1.25E-01 7.69E+01 6.34E+00 15 | 1.50E-01 7.47E+01 7.95E+00 16 | 1.75E-01 7.25E+01 9.50E+00 17 | 2.00E-01 7.05E+01 1.10E+01 18 | 2.50E-01 6.65E+01 1.37E+01 19 | 3.00E-01 6.28E+01 1.61E+01 20 | 4.00E-01 5.59E+01 2.06E+01 21 | 5.00E-01 4.99E+01 2.49E+01 22 | 6.00E-01 4.48E+01 2.89E+01 23 | 7.00E-01 4.05E+01 3.26E+01 24 | 8.00E-01 3.69E+01 3.58E+01 25 | 9.00E-01 3.37E+01 3.86E+01 26 | 1.00E+00 3.08E+01 4.10E+01 27 | 1.25E+00 2.46E+01 4.62E+01 28 | 1.50E+00 2.00E+01 5.06E+01 29 | 2.00E+00 1.49E+01 5.79E+01 30 | 2.50E+00 1.23E+01 6.34E+01 31 | 3.00E+00 1.02E+01 6.74E+01 32 | 3.50E+00 8.05E+00 7.02E+01 33 | 4.00E+00 6.97E+00 7.24E+01 34 | 5.00E+00 4.81E+00 7.55E+01 35 | 6.00E+00 3.97E+00 7.76E+01 36 | 7.00E+00 3.31E+00 7.92E+01 37 | -------------------------------------------------------------------------------- /LiquidDiffract/resources/human_readable/hubbel_compton/Pr.cmp: -------------------------------------------------------------------------------- 1 | Q f(q) Comp 2 | 0 5.90E+01 0 3 | 5.00E-03 5.90E+01 2.90E-02 4 | 1.00E-02 5.89E+01 1.16E-01 5 | 1.50E-02 5.88E+01 2.57E-01 6 | 2.00E-02 5.87E+01 4.45E-01 7 | 2.50E-02 5.85E+01 6.73E-01 8 | 3.00E-02 5.84E+01 9.33E-01 9 | 4.00E-02 5.79E+01 1.51E+00 10 | 5.00E-02 5.74E+01 2.12E+00 11 | 7.00E-02 5.61E+01 3.30E+00 12 | 9.00E-02 5.48E+01 4.36E+00 13 | 1.00E-01 5.42E+01 4.88E+00 14 | 1.25E-01 5.25E+01 6.17E+00 15 | 1.50E-01 5.08E+01 7.49E+00 16 | 1.75E-01 4.92E+01 8.79E+00 17 | 2.00E-01 4.75E+01 1.01E+01 18 | 2.50E-01 4.42E+01 1.24E+01 19 | 3.00E-01 4.11E+01 1.47E+01 20 | 4.00E-01 3.59E+01 1.86E+01 21 | 5.00E-01 3.17E+01 2.16E+01 22 | 6.00E-01 2.81E+01 2.43E+01 23 | 7.00E-01 2.51E+01 2.68E+01 24 | 8.00E-01 2.25E+01 2.91E+01 25 | 9.00E-01 2.05E+01 3.13E+01 26 | 1.00E+00 1.89E+01 3.33E+01 27 | 1.25E+00 1.60E+01 3.75E+01 28 | 1.50E+00 1.37E+01 4.05E+01 29 | 2.00E+00 9.81E+00 4.48E+01 30 | 2.50E+00 7.04E+00 4.77E+01 31 | 3.00E+00 5.89E+00 4.99E+01 32 | 3.50E+00 4.74E+00 5.16E+01 33 | 4.00E+00 4.21E+00 5.30E+01 34 | 5.00E+00 3.15E+00 5.49E+01 35 | 6.00E+00 2.32E+00 5.61E+01 36 | 7.00E+00 1.77E+00 5.68E+01 37 | -------------------------------------------------------------------------------- /LiquidDiffract/resources/human_readable/hubbel_compton/Pt.cmp: -------------------------------------------------------------------------------- 1 | Q f(q) Comp 2 | 0 7.80E+01 0 3 | 5.00E-03 7.80E+01 1.60E-02 4 | 1.00E-02 7.79E+01 6.40E-02 5 | 1.50E-02 7.79E+01 1.42E-01 6 | 2.00E-02 7.78E+01 2.50E-01 7 | 2.50E-02 7.77E+01 3.85E-01 8 | 3.00E-02 7.76E+01 5.46E-01 9 | 4.00E-02 7.73E+01 9.33E-01 10 | 5.00E-02 7.69E+01 1.39E+00 11 | 7.00E-02 7.59E+01 2.43E+00 12 | 9.00E-02 7.46E+01 3.56E+00 13 | 1.00E-01 7.40E+01 4.12E+00 14 | 1.25E-01 7.22E+01 5.53E+00 15 | 1.50E-01 7.02E+01 6.92E+00 16 | 1.75E-01 6.82E+01 8.27E+00 17 | 2.00E-01 6.62E+01 9.59E+00 18 | 2.50E-01 6.21E+01 1.21E+01 19 | 3.00E-01 5.83E+01 1.46E+01 20 | 4.00E-01 5.15E+01 1.93E+01 21 | 5.00E-01 4.59E+01 2.38E+01 22 | 6.00E-01 4.12E+01 2.76E+01 23 | 7.00E-01 3.72E+01 3.09E+01 24 | 8.00E-01 3.36E+01 3.37E+01 25 | 9.00E-01 3.03E+01 3.62E+01 26 | 1.00E+00 2.74E+01 3.85E+01 27 | 1.25E+00 2.17E+01 4.36E+01 28 | 1.50E+00 1.80E+01 4.80E+01 29 | 2.00E+00 1.40E+01 5.51E+01 30 | 2.50E+00 1.13E+01 6.01E+01 31 | 3.00E+00 9.14E+00 6.35E+01 32 | 3.50E+00 6.99E+00 6.60E+01 33 | 4.00E+00 6.14E+00 6.78E+01 34 | 5.00E+00 4.44E+00 7.06E+01 35 | 6.00E+00 3.66E+00 7.26E+01 36 | 7.00E+00 2.96E+00 7.40E+01 37 | -------------------------------------------------------------------------------- /LiquidDiffract/resources/human_readable/hubbel_compton/Pu.cmp: -------------------------------------------------------------------------------- 1 | Q f(q) Comp 2 | 0 9.40E+01 0 3 | 5.00E-03 9.40E+01 3.30E-02 4 | 1.00E-02 9.39E+01 1.31E-01 5 | 1.50E-02 9.38E+01 2.90E-01 6 | 2.00E-02 9.37E+01 5.03E-01 7 | 2.50E-02 9.35E+01 7.62E-01 8 | 3.00E-02 9.32E+01 1.06E+00 9 | 4.00E-02 9.27E+01 1.72E+00 10 | 5.00E-02 9.21E+01 2.42E+00 11 | 7.00E-02 9.06E+01 3.81E+00 12 | 9.00E-02 8.89E+01 5.12E+00 13 | 1.00E-01 8.81E+01 5.77E+00 14 | 1.25E-01 8.59E+01 7.42E+00 15 | 1.50E-01 8.37E+01 9.09E+00 16 | 1.75E-01 8.14E+01 1.07E+01 17 | 2.00E-01 7.90E+01 1.23E+01 18 | 2.50E-01 7.43E+01 1.53E+01 19 | 3.00E-01 6.99E+01 1.80E+01 20 | 4.00E-01 6.23E+01 2.30E+01 21 | 5.00E-01 5.60E+01 2.73E+01 22 | 6.00E-01 5.06E+01 3.13E+01 23 | 7.00E-01 4.59E+01 3.51E+01 24 | 8.00E-01 4.19E+01 3.86E+01 25 | 9.00E-01 3.85E+01 4.18E+01 26 | 1.00E+00 3.56E+01 4.48E+01 27 | 1.25E+00 2.94E+01 5.09E+01 28 | 1.50E+00 2.43E+01 5.56E+01 29 | 2.00E+00 1.72E+01 6.30E+01 30 | 2.50E+00 1.36E+01 6.88E+01 31 | 3.00E+00 1.17E+01 7.35E+01 32 | 3.50E+00 9.73E+00 7.70E+01 33 | 4.00E+00 8.37E+00 7.97E+01 34 | 5.00E+00 5.66E+00 8.34E+01 35 | 6.00E+00 4.49E+00 8.59E+01 36 | 7.00E+00 3.81E+00 8.78E+01 37 | -------------------------------------------------------------------------------- /LiquidDiffract/resources/human_readable/hubbel_compton/Ra.cmp: -------------------------------------------------------------------------------- 1 | Q f(q) Comp 2 | 0 8.80E+01 0 3 | 5.00E-03 8.80E+01 3.60E-02 4 | 1.00E-02 8.79E+01 1.44E-01 5 | 1.50E-02 8.78E+01 3.17E-01 6 | 2.00E-02 8.76E+01 5.47E-01 7 | 2.50E-02 8.74E+01 8.23E-01 8 | 3.00E-02 8.72E+01 1.13E+00 9 | 4.00E-02 8.66E+01 1.82E+00 10 | 5.00E-02 8.59E+01 2.52E+00 11 | 7.00E-02 8.44E+01 3.85E+00 12 | 9.00E-02 8.27E+01 5.08E+00 13 | 1.00E-01 8.19E+01 5.70E+00 14 | 1.25E-01 7.98E+01 7.27E+00 15 | 1.50E-01 7.76E+01 8.86E+00 16 | 1.75E-01 7.54E+01 1.04E+01 17 | 2.00E-01 7.33E+01 1.20E+01 18 | 2.50E-01 6.90E+01 1.49E+01 19 | 3.00E-01 6.52E+01 1.77E+01 20 | 4.00E-01 5.84E+01 2.23E+01 21 | 5.00E-01 5.25E+01 2.63E+01 22 | 6.00E-01 4.73E+01 3.01E+01 23 | 7.00E-01 4.28E+01 3.38E+01 24 | 8.00E-01 3.90E+01 3.71E+01 25 | 9.00E-01 3.57E+01 4.01E+01 26 | 1.00E+00 3.28E+01 4.27E+01 27 | 1.25E+00 2.66E+01 4.81E+01 28 | 1.50E+00 2.17E+01 5.25E+01 29 | 2.00E+00 1.57E+01 5.99E+01 30 | 2.50E+00 1.28E+01 6.56E+01 31 | 3.00E+00 1.08E+01 6.99E+01 32 | 3.50E+00 8.76E+00 7.30E+01 33 | 4.00E+00 7.55E+00 7.54E+01 34 | 5.00E+00 5.12E+00 7.87E+01 35 | 6.00E+00 4.17E+00 8.10E+01 36 | 7.00E+00 3.53E+00 8.26E+01 37 | -------------------------------------------------------------------------------- /LiquidDiffract/resources/human_readable/hubbel_compton/Rb.cmp: -------------------------------------------------------------------------------- 1 | Q f(q) Comp 2 | 0 3.70E+01 0 3 | 5.00E-03 3.70E+01 2.00E-02 4 | 1.00E-02 3.69E+01 1.80E-02 5 | 1.50E-02 3.69E+01 1.72E-01 6 | 2.00E-02 3.68E+01 2.96E-01 7 | 2.50E-02 3.67E+01 4.46E-01 8 | 3.00E-02 3.66E+01 6.15E-01 9 | 4.00E-02 3.63E+01 9.86E-01 10 | 5.00E-02 3.59E+01 1.37E+00 11 | 7.00E-02 3.51E+01 2.12E+00 12 | 9.00E-02 3.43E+01 2.85E+00 13 | 1.00E-01 3.39E+01 3.23E+00 14 | 1.25E-01 3.28E+01 4.19E+00 15 | 1.50E-01 3.16E+01 5.17E+00 16 | 1.75E-01 3.14E+01 6.13E+00 17 | 2.00E-01 2.93E+01 7.06E+00 18 | 2.50E-01 2.71E+01 8.81E+00 19 | 3.00E-01 2.51E+01 1.04E+01 20 | 4.00E-01 2.19E+01 1.32E+01 21 | 5.00E-01 1.93E+01 1.54E+01 22 | 6.00E-01 1.71E+01 1.73E+01 23 | 7.00E-01 1.50E+01 1.90E+01 24 | 8.00E-01 1.32E+01 2.05E+01 25 | 9.00E-01 1.15E+01 2.19E+01 26 | 1.00E+00 1.02E+01 2.32E+01 27 | 1.25E+00 7.78E+00 2.59E+01 28 | 1.50E+00 6.49E+00 2.79E+01 29 | 2.00E+00 5.11E+00 3.05E+01 30 | 2.50E+00 4.07E+00 3.22E+01 31 | 3.00E+00 3.24E+00 3.35E+01 32 | 3.50E+00 2.41E+00 3.43E+01 33 | 4.00E+00 2.07E+00 3.48E+01 34 | 5.00E+00 1.39E+00 3.55E+01 35 | 6.00E+00 1.15E+00 3.59E+01 36 | 7.00E+00 9.92E-01 3.62E+01 37 | -------------------------------------------------------------------------------- /LiquidDiffract/resources/human_readable/hubbel_compton/Re.cmp: -------------------------------------------------------------------------------- 1 | Q f(q) Comp 2 | 0 7.50E+01 0 3 | 5.00E-03 7.50E+01 2.00E-02 4 | 1.00E-02 7.49E+01 8.10E-02 5 | 1.50E-02 7.49E+01 1.20E-01 6 | 2.00E-02 7.48E+01 3.15E-01 7 | 2.50E-02 7.47E+01 4.85E-01 8 | 3.00E-02 7.45E+01 6.83E-01 9 | 4.00E-02 7.41E+01 1.16E+00 10 | 5.00E-02 7.37E+01 1.10E+00 11 | 7.00E-02 7.26E+01 2.88E+00 12 | 9.00E-02 7.13E+01 4.05E+00 13 | 1.00E-01 7.06E+01 4.62E+00 14 | 1.25E-01 6.88E+01 5.95E+00 15 | 1.50E-01 6.69E+01 7.22E+00 16 | 1.75E-01 6.51E+01 8.48E+00 17 | 2.00E-01 6.32E+01 9.74E+00 18 | 2.50E-01 5.95E+01 1.22E+01 19 | 3.00E-01 5.60E+01 1.46E+01 20 | 4.00E-01 4.96E+01 1.92E+01 21 | 5.00E-01 4.41E+01 2.34E+01 22 | 6.00E-01 3.94E+01 2.69E+01 23 | 7.00E-01 3.53E+01 2.99E+01 24 | 8.00E-01 3.17E+01 3.26E+01 25 | 9.00E-01 2.84E+01 3.51E+01 26 | 1.00E+00 2.57E+01 3.74E+01 27 | 1.25E+00 2.04E+01 4.25E+01 28 | 1.50E+00 1.72E+01 4.69E+01 29 | 2.00E+00 1.35E+01 5.37E+01 30 | 2.50E+00 1.07E+01 5.83E+01 31 | 3.00E+00 8.60E+00 6.15E+01 32 | 3.50E+00 6.51E+00 6.38E+01 33 | 4.00E+00 5.76E+00 6.55E+01 34 | 5.00E+00 4.26E+00 6.82E+01 35 | 6.00E+00 3.48E+00 7.01E+01 36 | 7.00E+00 2.78E+00 7.13E+01 37 | -------------------------------------------------------------------------------- /LiquidDiffract/resources/human_readable/hubbel_compton/Rh.cmp: -------------------------------------------------------------------------------- 1 | Q f(q) Comp 2 | 0 4.50E+01 0 3 | 5.00E-03 4.50E+01 1.40E-02 4 | 1.00E-02 4.50E+01 5.60E-02 5 | 1.50E-02 4.49E+01 1.26E-01 6 | 2.00E-02 4.48E+01 2.21E-01 7 | 2.50E-02 4.48E+01 3.41E-01 8 | 3.00E-02 4.47E+01 4.82E-01 9 | 4.00E-02 4.44E+01 8.20E-01 10 | 5.00E-02 4.41E+01 1.22E+00 11 | 7.00E-02 4.33E+01 2.10E+00 12 | 9.00E-02 4.23E+01 3.03E+00 13 | 1.00E-01 4.18E+01 3.50E+00 14 | 1.25E-01 4.04E+01 4.64E+00 15 | 1.50E-01 3.90E+01 5.75E+00 16 | 1.75E-01 3.75E+01 6.83E+00 17 | 2.00E-01 3.61E+01 7.86E+00 18 | 2.50E-01 3.32E+01 9.80E+00 19 | 3.00E-01 3.06E+01 1.16E+01 20 | 4.00E-01 2.62E+01 1.49E+01 21 | 5.00E-01 2.30E+01 1.79E+01 22 | 6.00E-01 2.07E+01 2.04E+01 23 | 7.00E-01 1.88E+01 2.26E+01 24 | 8.00E-01 1.72E+01 2.43E+01 25 | 9.00E-01 1.57E+01 2.58E+01 26 | 1.00E+00 1.43E+01 2.71E+01 27 | 1.25E+00 1.11E+01 3.00E+01 28 | 1.50E+00 8.71E+00 3.23E+01 29 | 2.00E+00 6.13E+00 3.57E+01 30 | 2.50E+00 5.01E+00 3.80E+01 31 | 3.00E+00 4.23E+00 3.96E+01 32 | 3.50E+00 3.46E+00 4.08E+01 33 | 4.00E+00 2.94E+00 4.17E+01 34 | 5.00E+00 1.90E+00 4.28E+01 35 | 6.00E+00 1.43E+00 4.34E+01 36 | 7.00E+00 1.20E+00 4.38E+01 37 | -------------------------------------------------------------------------------- /LiquidDiffract/resources/human_readable/hubbel_compton/Rn.cmp: -------------------------------------------------------------------------------- 1 | Q f(q) Comp 2 | 0 8.60E+01 0 3 | 5.00E-03 8.60E+01 1.60E-02 4 | 1.00E-02 8.59E+01 6.40E-02 5 | 1.50E-02 8.59E+01 1.44E-01 6 | 2.00E-02 8.58E+01 2.54E-01 7 | 2.50E-02 8.56E+01 3.93E-01 8 | 3.00E-02 8.55E+01 5.60E-01 9 | 4.00E-02 8.51E+01 9.69E-01 10 | 5.00E-02 8.46E+01 1.47E+00 11 | 7.00E-02 8.33E+01 2.64E+00 12 | 9.00E-02 8.18E+01 3.97E+00 13 | 1.00E-01 8.09E+01 4.65E+00 14 | 1.25E-01 7.86E+01 6.37E+00 15 | 1.50E-01 7.63E+01 8.07E+00 16 | 1.75E-01 7.40E+01 9.72E+00 17 | 2.00E-01 7.18E+01 1.13E+01 18 | 2.50E-01 6.76E+01 1.43E+01 19 | 3.00E-01 6.39E+01 1.69E+01 20 | 4.00E-01 5.72E+01 2.14E+01 21 | 5.00E-01 5.12E+01 2.55E+01 22 | 6.00E-01 4.60E+01 2.95E+01 23 | 7.00E-01 4.16E+01 3.32E+01 24 | 8.00E-01 3.79E+01 3.65E+01 25 | 9.00E-01 3.47E+01 3.94E+01 26 | 1.00E+00 3.18E+01 4.19E+01 27 | 1.25E+00 2.56E+01 4.71E+01 28 | 1.50E+00 2.08E+01 5.15E+01 29 | 2.00E+00 1.53E+01 5.89E+01 30 | 2.50E+00 1.26E+01 6.45E+01 31 | 3.00E+00 1.05E+01 6.86E+01 32 | 3.50E+00 8.40E+00 7.16E+01 33 | 4.00E+00 7.26E+00 7.39E+01 34 | 5.00E+00 4.96E+00 7.71E+01 35 | 6.00E+00 4.07E+00 7.93E+01 36 | 7.00E+00 3.42E+00 8.09E+01 37 | -------------------------------------------------------------------------------- /LiquidDiffract/resources/human_readable/hubbel_compton/Ru.cmp: -------------------------------------------------------------------------------- 1 | Q f(q) Comp 2 | 0 4.40E+01 0 3 | 5.00E-03 4.40E+01 1.50E-02 4 | 1.00E-02 4.40E+01 5.90E-02 5 | 1.50E-02 4.39E+01 1.31E-01 6 | 2.00E-02 4.38E+01 2.31E-01 7 | 2.50E-02 4.37E+01 3.55E-01 8 | 3.00E-02 4.36E+01 5.01E-01 9 | 4.00E-02 4.34E+01 8.50E-01 10 | 5.00E-02 4.30E+01 1.26E+00 11 | 7.00E-02 4.22E+01 2.16E+00 12 | 9.00E-02 4.13E+01 3.10E+00 13 | 1.00E-01 4.07E+01 3.56E+00 14 | 1.25E-01 3.94E+01 4.69E+00 15 | 1.50E-01 3.79E+01 5.78E+00 16 | 1.75E-01 3.65E+01 6.84E+00 17 | 2.00E-01 3.51E+01 7.86E+00 18 | 2.50E-01 3.23E+01 9.76E+00 19 | 3.00E-01 2.98E+01 1.15E+01 20 | 4.00E-01 2.56E+01 1.48E+01 21 | 5.00E-01 2.26E+01 1.77E+01 22 | 6.00E-01 2.03E+01 2.02E+01 23 | 7.00E-01 1.84E+01 2.22E+01 24 | 8.00E-01 1.68E+01 2.39E+01 25 | 9.00E-01 1.53E+01 2.53E+01 26 | 1.00E+00 1.38E+01 2.66E+01 27 | 1.25E+00 1.07E+01 2.94E+01 28 | 1.50E+00 8.35E+00 3.17E+01 29 | 2.00E+00 5.97E+00 3.51E+01 30 | 2.50E+00 4.91E+00 3.73E+01 31 | 3.00E+00 4.12E+00 3.89E+01 32 | 3.50E+00 3.33E+00 4.00E+01 33 | 4.00E+00 2.83E+00 4.09E+01 34 | 5.00E+00 1.82E+00 4.19E+01 35 | 6.00E+00 1.39E+00 4.24E+01 36 | 7.00E+00 1.17E+00 4.28E+01 37 | -------------------------------------------------------------------------------- /LiquidDiffract/resources/human_readable/hubbel_compton/S.cmp: -------------------------------------------------------------------------------- 1 | Q f(q) Comp 2 | 0 1.60E+01 0 3 | 5.00E-03 1.60E+01 7.00E-03 4 | 1.00E-02 1.60E+01 2.90E-02 5 | 1.50E-02 1.60E+01 6.46E-02 6 | 2.00E-02 1.59E+01 1.14E-01 7 | 2.50E-02 1.59E+01 1.77E-01 8 | 3.00E-02 1.58E+01 2.53E-01 9 | 4.00E-02 1.57E+01 4.39E-01 10 | 5.00E-02 1.55E+01 6.66E-01 11 | 7.00E-02 1.50E+01 1.21E+00 12 | 9.00E-02 1.45E+01 1.83E+00 13 | 1.00E-01 1.42E+01 2.15E+00 14 | 1.25E-01 1.34E+01 2.94E+00 15 | 1.50E-01 1.26E+01 3.68E+00 16 | 1.75E-01 1.18E+01 4.35E+00 17 | 2.00E-01 1.11E+01 4.96E+00 18 | 2.50E-01 9.92E+00 5.98E+00 19 | 3.00E-01 9.03E+00 6.80E+00 20 | 4.00E-01 7.85E+00 8.00E+00 21 | 5.00E-01 7.01E+00 8.96E+00 22 | 6.00E-01 6.24E+00 9.83E+00 23 | 7.00E-01 5.49E+00 1.06E+01 24 | 8.00E-01 4.78E+00 1.13E+01 25 | 9.00E-01 4.13E+00 1.20E+01 26 | 1.00E+00 3.56E+00 1.24E+01 27 | 1.25E+00 2.52E+00 1.34E+01 28 | 1.50E+00 1.93E+00 1.40E+01 29 | 2.00E+00 1.40E+00 1.46E+01 30 | 2.50E+00 1.18E+00 1.51E+01 31 | 3.00E+00 1.01E+00 1.54E+01 32 | 3.50E+00 8.43E-01 1.56E+01 33 | 4.00E+00 7.18E-01 1.57E+01 34 | 5.00E+00 4.68E-01 1.59E+01 35 | 6.00E+00 3.10E-01 1.59E+01 36 | 7.00E+00 2.10E-01 1.60E+01 37 | -------------------------------------------------------------------------------- /LiquidDiffract/resources/human_readable/hubbel_compton/Sb.cmp: -------------------------------------------------------------------------------- 1 | Q f(q) Comp 2 | 0 5.10E+01 0 3 | 5.00E-03 5.10E+01 1.50E-02 4 | 1.00E-02 5.09E+01 5.80E-02 5 | 1.50E-02 5.09E+01 1.30E-01 6 | 2.00E-02 5.08E+01 2.28E-01 7 | 2.50E-02 5.07E+01 3.53E-01 8 | 3.00E-02 5.06E+01 5.01E-01 9 | 4.00E-02 5.03E+01 8.60E-01 10 | 5.00E-02 4.99E+01 1.29E+00 11 | 7.00E-02 4.89E+01 2.27E+00 12 | 9.00E-02 4.78E+01 3.34E+00 13 | 1.00E-01 4.72E+01 3.87E+00 14 | 1.25E-01 4.56E+01 5.19E+00 15 | 1.50E-01 4.39E+01 6.45E+00 16 | 1.75E-01 4.24E+01 7.66E+00 17 | 2.00E-01 4.08E+01 8.81E+00 18 | 2.50E-01 3.80E+01 1.09E+01 19 | 3.00E-01 3.54E+01 1.28E+01 20 | 4.00E-01 3.06E+01 1.61E+01 21 | 5.00E-01 2.66E+01 1.91E+01 22 | 6.00E-01 2.34E+01 2.18E+01 23 | 7.00E-01 2.10E+01 2.43E+01 24 | 8.00E-01 1.92E+01 2.66E+01 25 | 9.00E-01 1.78E+01 2.85E+01 26 | 1.00E+00 1.65E+01 3.02E+01 27 | 1.25E+00 1.37E+01 3.34E+01 28 | 1.50E+00 1.11E+01 3.58E+01 29 | 2.00E+00 7.41E+00 3.95E+01 30 | 2.50E+00 5.65E+00 4.22E+01 31 | 3.00E+00 4.87E+00 4.41E+01 32 | 3.50E+00 4.09E+00 4.55E+01 33 | 4.00E+00 3.53E+00 4.66E+01 34 | 5.00E+00 2.42E+00 4.81E+01 35 | 6.00E+00 1.75E+00 4.89E+01 36 | 7.00E+00 1.39E+00 4.94E+01 37 | -------------------------------------------------------------------------------- /LiquidDiffract/resources/human_readable/hubbel_compton/Sc.cmp: -------------------------------------------------------------------------------- 1 | Q f(q) Comp 2 | 0 2.10E+01 0 3 | 5.00E-03 2.10E+01 1.70E-02 4 | 1.00E-02 2.10E+01 6.70E-02 5 | 1.50E-02 2.09E+01 1.49E-01 6 | 2.00E-02 2.08E+01 2.60E-01 7 | 2.50E-02 2.02E+01 3.96E-01 8 | 3.00E-02 2.07E+01 5.55E-01 9 | 4.00E-02 2.04E+01 9.20E-01 10 | 5.00E-02 2.01E+01 1.32E+00 11 | 7.00E-02 1.94E+01 2.12E+00 12 | 9.00E-02 1.87E+01 2.83E+00 13 | 1.00E-01 1.83E+01 3.14E+00 14 | 1.25E-01 1.75E+01 3.83E+00 15 | 1.50E-01 1.66E+01 4.49E+00 16 | 1.75E-01 1.59E+01 5.15E+00 17 | 2.00E-01 1.51E+01 5.80E+00 18 | 2.50E-01 1.37E+01 7.05E+00 19 | 3.00E-01 1.24E+01 8.17E+00 20 | 4.00E-01 1.02E+01 1.01E+01 21 | 5.00E-01 8.66E+00 1.16E+01 22 | 6.00E-01 7.66E+00 1.27E+01 23 | 7.00E-01 6.98E+00 1.35E+01 24 | 8.00E-01 6.44E+00 1.43E+01 25 | 9.00E-01 5.95E+00 1.49E+01 26 | 1.00E+00 5.41E+00 1.55E+01 27 | 1.25E+00 4.32E+00 1.67E+01 28 | 1.50E+00 3.32E+00 1.76E+01 29 | 2.00E+00 2.07E+00 1.88E+01 30 | 2.50E+00 1.52E+00 1.94E+01 31 | 3.00E+00 1.32E+00 1.98E+01 32 | 3.50E+00 1.11E+00 2.01E+01 33 | 4.00E+00 9.96E-01 2.03E+01 34 | 5.00E+00 7.59E-01 2.06E+01 35 | 6.00E+00 5.67E-01 2.08E+01 36 | 7.00E+00 4.16E-01 2.09E+01 37 | -------------------------------------------------------------------------------- /LiquidDiffract/resources/human_readable/hubbel_compton/Se.cmp: -------------------------------------------------------------------------------- 1 | Q f(q) Comp 2 | 0 3.40E+01 0 3 | 5.00E-03 3.40E+01 1.00E-02 4 | 1.00E-02 3.40E+01 3.80E-02 5 | 1.50E-02 3.39E+01 8.59E-02 6 | 2.00E-02 3.39E+01 1.52E-01 7 | 2.50E-02 3.38E+01 2.35E-01 8 | 3.00E-02 3.37E+01 3.35E-01 9 | 4.00E-02 3.35E+01 5.81E-01 10 | 5.00E-02 3.33E+01 8.79E-01 11 | 7.00E-02 3.26E+01 1.59E+00 12 | 9.00E-02 3.18E+01 2.39E+00 13 | 1.00E-01 3.14E+01 2.80E+00 14 | 1.25E-01 3.03E+01 3.82E+00 15 | 1.50E-01 2.91E+01 4.79E+00 16 | 1.75E-01 2.80E+01 5.72E+00 17 | 2.00E-01 2.69E+01 6.59E+00 18 | 2.50E-01 2.50E+01 8.19E+00 19 | 3.00E-01 2.32E+01 9.60E+00 20 | 4.00E-01 2.03E+01 1.20E+01 21 | 5.00E-01 1.76E+01 1.42E+01 22 | 6.00E-01 1.52E+01 1.61E+01 23 | 7.00E-01 1.31E+01 1.78E+01 24 | 8.00E-01 1.13E+01 1.94E+01 25 | 9.00E-01 9.85E+00 2.08E+01 26 | 1.00E+00 8.73E+00 2.20E+01 27 | 1.25E+00 6.96E+00 2.44E+01 28 | 1.50E+00 6.00E+00 2.62E+01 29 | 2.00E+00 4.70E+00 2.85E+01 30 | 2.50E+00 3.57E+00 3.00E+01 31 | 3.00E+00 2.81E+00 3.10E+01 32 | 3.50E+00 2.04E+00 3.17E+01 33 | 4.00E+00 1.78E+00 3.21E+01 34 | 5.00E+00 1.26E+00 3.27E+01 35 | 6.00E+00 1.06E+00 3.31E+01 36 | 7.00E+00 9.16E-01 3.34E+01 37 | -------------------------------------------------------------------------------- /LiquidDiffract/resources/human_readable/hubbel_compton/Si.cmp: -------------------------------------------------------------------------------- 1 | Q f(q) Comp 2 | 0 1.40E+01 0 3 | 5.00E-03 1.40E+01 9.00E-03 4 | 1.00E-02 1.40E+01 3.50E-02 5 | 1.50E-02 1.39E+01 7.90E-02 6 | 2.00E-02 1.39E+01 1.39E-01 7 | 2.50E-02 1.39E+01 2.15E-01 8 | 3.00E-02 1.38E+01 3.05E-01 9 | 4.00E-02 1.36E+01 5.23E-01 10 | 5.00E-02 1.34E+01 7.82E-01 11 | 7.00E-02 1.30E+01 1.31E+00 12 | 9.00E-02 1.24E+01 1.99E+00 13 | 1.00E-01 1.21E+01 2.29E+00 14 | 1.25E-01 1.14E+01 2.99E+00 15 | 1.50E-01 1.08E+01 3.59E+00 16 | 1.75E-01 1.02E+01 4.09E+00 17 | 2.00E-01 9.67E+00 4.52E+00 18 | 2.50E-01 8.85E+00 5.21E+00 19 | 3.00E-01 8.22E+00 5.81E+00 20 | 4.00E-01 7.20E+00 6.90E+00 21 | 5.00E-01 6.23E+00 7.94E+00 22 | 6.00E-01 5.30E+00 8.86E+00 23 | 7.00E-01 4.46E+00 9.67E+00 24 | 8.00E-01 3.74E+00 1.03E+01 25 | 9.00E-01 3.15E+00 1.09E+01 26 | 1.00E+00 2.69E+00 1.13E+01 27 | 1.25E+00 1.96E+00 1.20E+01 28 | 1.50E+00 1.59E+00 1.24E+01 29 | 2.00E+00 1.26E+00 1.29E+01 30 | 2.50E+00 1.05E+00 1.33E+01 31 | 3.00E+00 8.73E-01 1.36E+01 32 | 3.50E+00 6.94E-01 1.37E+01 33 | 4.00E+00 5.77E-01 1.38E+01 34 | 5.00E+00 3.45E-01 1.39E+01 35 | 6.00E+00 2.19E-01 1.40E+01 36 | 7.00E+00 1.42E-01 1.40E+01 37 | -------------------------------------------------------------------------------- /LiquidDiffract/resources/human_readable/hubbel_compton/Sm.cmp: -------------------------------------------------------------------------------- 1 | Q f(q) Comp 2 | 0 6.20E+01 0 3 | 5.00E-03 6.20E+01 2.80E-02 4 | 1.00E-02 6.19E+01 1.10E-01 5 | 1.50E-02 6.18E+01 2.43E-01 6 | 2.00E-02 6.17E+01 4.22E-01 7 | 2.50E-02 6.16E+01 6.40E-01 8 | 3.00E-02 6.14E+01 8.88E-01 9 | 4.00E-02 6.10E+01 1.45E+00 10 | 5.00E-02 6.05E+01 2.05E+00 11 | 7.00E-02 5.93E+01 3.21E+00 12 | 9.00E-02 5.80E+01 4.27E+00 13 | 1.00E-01 5.73E+01 4.79E+00 14 | 1.25E-01 5.57E+01 6.08E+00 15 | 1.50E-01 5.40E+01 7.40E+00 16 | 1.75E-01 5.24E+01 8.71E+00 17 | 2.00E-01 5.07E+01 9.98E+00 18 | 2.50E-01 4.72E+01 1.24E+01 19 | 3.00E-01 4.40E+01 1.47E+01 20 | 4.00E-01 3.84E+01 1.87E+01 21 | 5.00E-01 3.38E+01 2.19E+01 22 | 6.00E-01 3.00E+01 2.47E+01 23 | 7.00E-01 2.67E+01 2.73E+01 24 | 8.00E-01 2.39E+01 2.97E+01 25 | 9.00E-01 2.17E+01 3.20E+01 26 | 1.00E+00 1.98E+01 3.41E+01 27 | 1.25E+00 1.66E+01 3.86E+01 28 | 1.50E+00 1.45E+01 4.20E+01 29 | 2.00E+00 1.07E+01 4.67E+01 30 | 2.50E+00 7.70E+00 4.98E+01 31 | 3.00E+00 6.34E+00 5.21E+01 32 | 3.50E+00 4.98E+00 5.39E+01 33 | 4.00E+00 4.45E+00 5.54E+01 34 | 5.00E+00 3.40E+00 5.75E+01 35 | 6.00E+00 2.55E+00 5.88E+01 36 | 7.00E+00 1.94E+00 5.96E+01 37 | -------------------------------------------------------------------------------- /LiquidDiffract/resources/human_readable/hubbel_compton/Sn.cmp: -------------------------------------------------------------------------------- 1 | Q f(q) Comp 2 | 0 5.00E+01 0 3 | 5.00E-03 5.00E+01 1.50E-02 4 | 1.00E-02 4.99E+01 6.00E-02 5 | 1.50E-02 4.99E+01 1.34E-01 6 | 2.00E-02 4.98E+01 2.37E-01 7 | 2.50E-02 4.97E+01 3.65E-01 8 | 3.00E-02 4.96E+01 5.18E-01 9 | 4.00E-02 4.93E+01 8.86E-01 10 | 5.00E-02 4.89E+01 1.32E+00 11 | 7.00E-02 4.80E+01 2.32E+00 12 | 9.00E-02 4.69E+01 3.39E+00 13 | 1.00E-01 4.63E+01 3.92E+00 14 | 1.25E-01 4.47E+01 5.20E+00 15 | 1.50E-01 4.32E+01 6.42E+00 16 | 1.75E-01 4.17E+01 7.55E+00 17 | 2.00E-01 4.02E+01 8.62E+00 18 | 2.50E-01 3.74E+01 1.06E+01 19 | 3.00E-01 3.47E+01 1.24E+01 20 | 4.00E-01 2.99E+01 1.57E+01 21 | 5.00E-01 2.59E+01 1.88E+01 22 | 6.00E-01 2.29E+01 2.15E+01 23 | 7.00E-01 2.06E+01 2.41E+01 24 | 8.00E-01 1.89E+01 2.63E+01 25 | 9.00E-01 1.75E+01 2.81E+01 26 | 1.00E+00 1.62E+01 2.97E+01 27 | 1.25E+00 1.33E+01 3.28E+01 28 | 1.50E+00 1.07E+01 3.52E+01 29 | 2.00E+00 7.16E+00 3.89E+01 30 | 2.50E+00 5.52E+00 4.15E+01 31 | 3.00E+00 4.76E+00 4.33E+01 32 | 3.50E+00 4.00E+00 4.48E+01 33 | 4.00E+00 3.44E+00 4.58E+01 34 | 5.00E+00 2.32E+00 4.72E+01 35 | 6.00E+00 1.69E+00 4.80E+01 36 | 7.00E+00 1.36E+00 4.85E+01 37 | -------------------------------------------------------------------------------- /LiquidDiffract/resources/human_readable/hubbel_compton/Sr.cmp: -------------------------------------------------------------------------------- 1 | Q f(q) Comp 2 | 0 3.80E+01 0 3 | 5.00E-03 3.80E+01 2.30E-02 4 | 1.00E-02 3.79E+01 9.10E-02 5 | 1.50E-02 3.79E+01 2.02E-01 6 | 2.00E-02 3.78E+01 3.51E-01 7 | 2.50E-02 3.77E+01 5.33E-01 8 | 3.00E-02 3.75E+01 7.40E-01 9 | 4.00E-02 3.72E+01 1.21E+00 10 | 5.00E-02 3.68E+01 1.70E+00 11 | 7.00E-02 3.59E+01 2.64E+00 12 | 9.00E-02 3.49E+01 3.46E+00 13 | 1.00E-01 3.44E+01 3.83E+00 14 | 1.25E-01 3.32E+01 4.74E+00 15 | 1.50E-01 3.21E+01 5.65E+00 16 | 1.75E-01 3.10E+01 6.57E+00 17 | 2.00E-01 2.99E+01 7.46E+00 18 | 2.50E-01 2.78E+01 9.16E+00 19 | 3.00E-01 2.52E+01 1.07E+01 20 | 4.00E-01 2.24E+01 1.36E+01 21 | 5.00E-01 1.98E+01 1.59E+01 22 | 6.00E-01 1.76E+01 1.77E+01 23 | 7.00E-01 1.56E+01 1.94E+01 24 | 8.00E-01 1.38E+01 2.10E+01 25 | 9.00E-01 1.21E+01 2.24E+01 26 | 1.00E+00 1.07E+01 2.37E+01 27 | 1.25E+00 8.12E+00 2.64E+01 28 | 1.50E+00 6.68E+00 2.84E+01 29 | 2.00E+00 5.23E+00 3.12E+01 30 | 2.50E+00 4.21E+00 3.30E+01 31 | 3.00E+00 3.38E+00 3.43E+01 32 | 3.50E+00 2.55E+00 3.51E+01 33 | 4.00E+00 2.18E+00 3.57E+01 34 | 5.00E+00 1.44E+00 3.64E+01 35 | 6.00E+00 1.18E+00 3.68E+01 36 | 7.00E+00 1.02E+00 3.72E+01 37 | -------------------------------------------------------------------------------- /LiquidDiffract/resources/human_readable/hubbel_compton/Ta.cmp: -------------------------------------------------------------------------------- 1 | Q f(q) Comp 2 | 0 7.30E+01 0 3 | 5.00E-03 7.30E+01 2.20E-02 4 | 1.00E-02 7.29E+01 8.70E-02 5 | 1.50E-02 7.29E+01 1.93E-01 6 | 2.00E-02 7.28E+01 3.37E-01 7 | 2.50E-02 7.26E+01 5.17E-01 8 | 3.00E-02 7.25E+01 7.28E-01 9 | 4.00E-02 7.21E+01 1.22E+00 10 | 5.00E-02 7.17E+01 1.78E+00 11 | 7.00E-02 7.05E+01 2.97E+00 12 | 9.00E-02 6.93E+01 4.13E+00 13 | 1.00E-01 6.86E+01 4.68E+00 14 | 1.25E-01 6.68E+01 5.98E+00 15 | 1.50E-01 6.50E+01 7.26E+00 16 | 1.75E-01 6.33E+01 8.54E+00 17 | 2.00E-01 6.15E+01 9.81E+00 18 | 2.50E-01 5.80E+01 1.23E+01 19 | 3.00E-01 5.46E+01 1.47E+01 20 | 4.00E-01 4.82E+01 1.91E+01 21 | 5.00E-01 4.27E+01 2.30E+01 22 | 6.00E-01 3.80E+01 2.64E+01 23 | 7.00E-01 3.39E+01 2.93E+01 24 | 8.00E-01 3.03E+01 3.19E+01 25 | 9.00E-01 2.72E+01 3.44E+01 26 | 1.00E+00 2.45E+01 3.67E+01 27 | 1.25E+00 1.96E+01 4.18E+01 28 | 1.50E+00 1.67E+01 4.62E+01 29 | 2.00E+00 1.31E+01 5.28E+01 30 | 2.50E+00 1.02E+01 5.71E+01 31 | 3.00E+00 8.23E+00 6.01E+01 32 | 3.50E+00 6.22E+00 6.23E+01 33 | 4.00E+00 5.53E+00 6.40E+01 34 | 5.00E+00 4.14E+00 6.66E+01 35 | 6.00E+00 3.35E+00 6.83E+01 36 | 7.00E+00 2.65E+00 6.95E+01 37 | -------------------------------------------------------------------------------- /LiquidDiffract/resources/human_readable/hubbel_compton/Tb.cmp: -------------------------------------------------------------------------------- 1 | Q f(q) Comp 2 | 0 6.50E+01 0 3 | 5.00E-03 6.50E+01 2.60E-02 4 | 1.00E-02 6.49E+01 1.02E-01 5 | 1.50E-02 6.49E+01 2.26E-01 6 | 2.00E-02 6.47E+01 3.94E-01 7 | 2.50E-02 6.46E+01 6.00E-01 8 | 3.00E-02 6.44E+01 8.38E-01 9 | 4.00E-02 6.40E+01 1.38E+00 10 | 5.00E-02 6.35E+01 1.98E+00 11 | 7.00E-02 6.23E+01 3.17E+00 12 | 9.00E-02 6.10E+01 4.28E+00 13 | 1.00E-01 6.03E+01 4.80E+00 14 | 1.25E-01 5.86E+01 6.09E+00 15 | 1.50E-01 5.69E+01 7.39E+00 16 | 1.75E-01 5.52E+01 8.69E+00 17 | 2.00E-01 5.35E+01 9.98E+00 18 | 2.50E-01 5.01E+01 1.24E+01 19 | 3.00E-01 4.68E+01 1.47E+01 20 | 4.00E-01 4.09E+01 1.89E+01 21 | 5.00E-01 3.61E+01 2.24E+01 22 | 6.00E-01 3.20E+01 2.53E+01 23 | 7.00E-01 2.85E+01 2.80E+01 24 | 8.00E-01 2.55E+01 3.04E+01 25 | 9.00E-01 2.30E+01 3.27E+01 26 | 1.00E+00 2.09E+01 3.48E+01 27 | 1.25E+00 1.74E+01 3.96E+01 28 | 1.50E+00 1.51E+01 4.33E+01 29 | 2.00E+00 1.15E+01 4.85E+01 30 | 2.50E+00 8.41E+00 5.19E+01 31 | 3.00E+00 6.84E+00 5.43E+01 32 | 3.50E+00 5.26E+00 5.62E+01 33 | 4.00E+00 4.72E+00 5.77E+01 34 | 5.00E+00 3.63E+00 6.00E+01 35 | 6.00E+00 2.78E+00 6.14E+01 36 | 7.00E+00 2.12E+00 6.23E+01 37 | -------------------------------------------------------------------------------- /LiquidDiffract/resources/human_readable/hubbel_compton/Tc.cmp: -------------------------------------------------------------------------------- 1 | Q f(q) Comp 2 | 0 4.30E+01 0 3 | 5.00E-03 4.30E+01 1.80E-02 4 | 1.00E-02 4.30E+01 7.20E-02 5 | 1.50E-02 4.29E+01 1.60E-01 6 | 2.00E-02 4.28E+01 2.81E-01 7 | 2.50E-02 4.27E+01 4.31E-01 8 | 3.00E-02 4.26E+01 6.07E-01 9 | 4.00E-02 4.23E+01 1.02E+00 10 | 5.00E-02 4.19E+01 1.50E+00 11 | 7.00E-02 4.10E+01 2.53E+00 12 | 9.00E-02 4.00E+01 3.52E+00 13 | 1.00E-01 3.94E+01 3.99E+00 14 | 1.25E-01 3.80E+01 5.07E+00 15 | 1.50E-01 3.66E+01 6.07E+00 16 | 1.75E-01 3.52E+01 7.04E+00 17 | 2.00E-01 3.39E+01 7.98E+00 18 | 2.50E-01 3.14E+01 9.81E+00 19 | 3.00E-01 2.90E+01 1.15E+01 20 | 4.00E-01 2.51E+01 1.47E+01 21 | 5.00E-01 2.22E+01 1.75E+01 22 | 6.00E-01 1.99E+01 1.98E+01 23 | 7.00E-01 1.80E+01 2.17E+01 24 | 8.00E-01 1.64E+01 2.34E+01 25 | 9.00E-01 1.48E+01 2.48E+01 26 | 1.00E+00 1.33E+01 2.61E+01 27 | 1.25E+00 1.02E+01 2.89E+01 28 | 1.50E+00 8.01E+00 3.12E+01 29 | 2.00E+00 5.83E+00 3.44E+01 30 | 2.50E+00 4.81E+00 3.66E+01 31 | 3.00E+00 4.01E+00 3.81E+01 32 | 3.50E+00 3.21E+00 3.92E+01 33 | 4.00E+00 2.72E+00 4.00E+01 34 | 5.00E+00 1.74E+00 4.10E+01 35 | 6.00E+00 1.35E+00 4.15E+01 36 | 7.00E+00 1.15E+00 4.19E+01 37 | -------------------------------------------------------------------------------- /LiquidDiffract/resources/human_readable/hubbel_compton/Te.cmp: -------------------------------------------------------------------------------- 1 | Q f(q) Comp 2 | 0 5.20E+01 0 3 | 5.00E-03 5.20E+01 1.40E-02 4 | 1.00E-02 5.20E+01 5.60E-02 5 | 1.50E-02 5.19E+01 1.25E-01 6 | 2.00E-02 5.18E+01 2.21E-01 7 | 2.50E-02 5.17E+01 3.41E-01 8 | 3.00E-02 5.16E+01 4.85E-01 9 | 4.00E-02 5.13E+01 8.37E-01 10 | 5.00E-02 5.09E+01 1.26E+00 11 | 7.00E-02 4.99E+01 2.26E+00 12 | 9.00E-02 4.87E+01 3.35E+00 13 | 1.00E-01 4.81E+01 3.91E+00 14 | 1.25E-01 4.64E+01 5.28E+00 15 | 1.50E-01 4.47E+01 6.61E+00 16 | 1.75E-01 4.31E+01 7.88E+00 17 | 2.00E-01 4.15E+01 9.08E+00 18 | 2.50E-01 3.86E+01 1.13E+01 19 | 3.00E-01 3.60E+01 1.32E+01 20 | 4.00E-01 3.13E+01 1.65E+01 21 | 5.00E-01 2.73E+01 1.94E+01 22 | 6.00E-01 2.40E+01 2.21E+01 23 | 7.00E-01 2.15E+01 2.47E+01 24 | 8.00E-01 1.96E+01 2.69E+01 25 | 9.00E-01 1.81E+01 2.89E+01 26 | 1.00E+00 1.68E+01 3.06E+01 27 | 1.25E+00 1.40E+01 3.39E+01 28 | 1.50E+00 1.15E+01 3.64E+01 29 | 2.00E+00 7.69E+00 4.02E+01 30 | 2.50E+00 5.78E+00 4.28E+01 31 | 3.00E+00 4.98E+00 4.48E+01 32 | 3.50E+00 4.18E+00 4.63E+01 33 | 4.00E+00 3.62E+00 4.74E+01 34 | 5.00E+00 2.51E+00 4.89E+01 35 | 6.00E+00 1.82E+00 4.98E+01 36 | 7.00E+00 1.43E+00 5.03E+01 37 | -------------------------------------------------------------------------------- /LiquidDiffract/resources/human_readable/hubbel_compton/Th.cmp: -------------------------------------------------------------------------------- 1 | Q f(q) Comp 2 | 0 9.00E+01 0 3 | 5.00E-03 9.00E+01 3.40E-02 4 | 1.00E-02 8.99E+01 1.35E-01 5 | 1.50E-02 8.98E+01 2.99E-01 6 | 2.00E-02 8.96E+01 5.19E-01 7 | 2.50E-02 8.94E+01 7.87E-01 8 | 3.00E-02 8.92E+01 1.10E+00 9 | 4.00E-02 8.86E+01 1.79E+00 10 | 5.00E-02 8.79E+01 2.54E+00 11 | 7.00E-02 8.63E+01 4.02E+00 12 | 9.00E-02 8.45E+01 5.38E+00 13 | 1.00E-01 8.35E+01 6.04E+00 14 | 1.25E-01 8.12E+01 7.66E+00 15 | 1.50E-01 7.89E+01 9.29E+00 16 | 1.75E-01 7.67E+01 1.09E+01 17 | 2.00E-01 7.45E+01 1.24E+01 18 | 2.50E-01 7.02E+01 1.54E+01 19 | 3.00E-01 6.63E+01 1.83E+01 20 | 4.00E-01 5.96E+01 2.31E+01 21 | 5.00E-01 5.38E+01 2.72E+01 22 | 6.00E-01 4.86E+01 3.09E+01 23 | 7.00E-01 4.40E+01 3.45E+01 24 | 8.00E-01 4.00E+01 3.78E+01 25 | 9.00E-01 3.66E+01 4.09E+01 26 | 1.00E+00 3.37E+01 4.36E+01 27 | 1.25E+00 2.75E+01 4.91E+01 28 | 1.50E+00 2.25E+01 5.35E+01 29 | 2.00E+00 1.61E+01 6.09E+01 30 | 2.50E+00 1.31E+01 6.67E+01 31 | 3.00E+00 1.11E+01 7.11E+01 32 | 3.50E+00 9.11E+00 7.44E+01 33 | 4.00E+00 7.83E+00 7.68E+01 34 | 5.00E+00 5.29E+00 8.03E+01 35 | 6.00E+00 4.27E+00 8.26E+01 36 | 7.00E+00 3.62E+00 8.44E+01 37 | -------------------------------------------------------------------------------- /LiquidDiffract/resources/human_readable/hubbel_compton/Ti.cmp: -------------------------------------------------------------------------------- 1 | Q f(q) Comp 2 | 0 2.20E+01 0 3 | 5.00E-03 2.20E+01 1.60E-02 4 | 1.00E-02 2.20E+01 6.30E-02 5 | 1.50E-02 2.19E+01 1.39E-01 6 | 2.00E-02 2.19E+01 2.43E-01 7 | 2.50E-02 2.18E+01 3.12E-01 8 | 3.00E-02 2.17E+01 5.22E-01 9 | 4.00E-02 2.14E+01 8.72E-01 10 | 5.00E-02 2.11E+01 1.26E+00 11 | 7.00E-02 2.05E+01 2.06E+00 12 | 9.00E-02 1.98E+01 2.79E+00 13 | 1.00E-01 1.94E+01 3.11E+00 14 | 1.25E-01 1.85E+01 3.85E+00 15 | 1.50E-01 1.76E+01 4.52E+00 16 | 1.75E-01 1.68E+01 5.19E+00 17 | 2.00E-01 1.60E+01 5.86E+00 18 | 2.50E-01 1.46E+01 7.14E+00 19 | 3.00E-01 1.32E+01 8.31E+00 20 | 4.00E-01 1.08E+01 1.03E+01 21 | 5.00E-01 9.12E+00 1.19E+01 22 | 6.00E-01 7.92E+00 1.31E+01 23 | 7.00E-01 7.22E+00 1.41E+01 24 | 8.00E-01 6.65E+00 1.49E+01 25 | 9.00E-01 6.18E+00 1.55E+01 26 | 1.00E+00 5.73E+00 1.61E+01 27 | 1.25E+00 4.63E+00 1.74E+01 28 | 1.50E+00 3.62E+00 1.83E+01 29 | 2.00E+00 2.27E+00 1.96E+01 30 | 2.50E+00 1.62E+00 2.03E+01 31 | 3.00E+00 1.39E+00 2.07E+01 32 | 3.50E+00 1.16E+00 2.10E+01 33 | 4.00E+00 1.04E+00 2.12E+01 34 | 5.00E+00 8.08E-01 2.16E+01 35 | 6.00E+00 6.15E-01 2.17E+01 36 | 7.00E+00 4.60E-01 2.19E+01 37 | -------------------------------------------------------------------------------- /LiquidDiffract/resources/human_readable/hubbel_compton/Tl.cmp: -------------------------------------------------------------------------------- 1 | Q f(q) Comp 2 | 0 8.10E+01 0 3 | 5.00E-03 8.10E+01 1.80E-02 4 | 1.00E-02 8.09E+01 7.30E-02 5 | 1.50E-02 8.09E+01 1.62E-01 6 | 2.00E-02 8.08E+01 2.85E-01 7 | 2.50E-02 8.07E+01 4.39E-01 8 | 3.00E-02 8.05E+01 6.21E-01 9 | 4.00E-02 8.01E+01 1.06E+00 10 | 5.00E-02 7.97E+01 1.57E+00 11 | 7.00E-02 7.85E+01 2.73E+00 12 | 9.00E-02 7.72E+01 3.96E+00 13 | 1.00E-01 7.65E+01 4.52E+00 14 | 1.25E-01 7.46E+01 6.06E+00 15 | 1.50E-01 7.26E+01 7.46E+00 16 | 1.75E-01 7.06E+01 8.80E+00 17 | 2.00E-01 6.86E+01 1.01E+01 18 | 2.50E-01 6.46E+01 1.26E+01 19 | 3.00E-01 6.07E+01 1.50E+01 20 | 4.00E-01 5.37E+01 1.97E+01 21 | 5.00E-01 4.78E+01 2.41E+01 22 | 6.00E-01 4.29E+01 2.82E+01 23 | 7.00E-01 3.89E+01 3.12E+01 24 | 8.00E-01 3.53E+01 3.47E+01 25 | 9.00E-01 3.21E+01 3.74E+01 26 | 1.00E+00 2.92E+01 3.91E+01 27 | 1.25E+00 2.31E+01 4.48E+01 28 | 1.50E+00 1.89E+01 4.93E+01 29 | 2.00E+00 1.44E+01 5.65E+01 30 | 2.50E+00 1.18E+01 6.12E+01 31 | 3.00E+00 9.66E+00 6.55E+01 32 | 3.50E+00 7.51E+00 6.81E+01 33 | 4.00E+00 6.55E+00 7.01E+01 34 | 5.00E+00 4.62E+00 7.31E+01 35 | 6.00E+00 3.82E+00 7.51E+01 36 | 7.00E+00 3.14E+00 7.66E+01 37 | -------------------------------------------------------------------------------- /LiquidDiffract/resources/human_readable/hubbel_compton/Tm.cmp: -------------------------------------------------------------------------------- 1 | Q f(q) Comp 2 | 0 6.90E+01 0 3 | 5.00E-03 6.90E+01 2.50E-02 4 | 1.00E-02 6.89E+01 9.80E-02 5 | 1.50E-02 6.89E+01 2.17E-01 6 | 2.00E-02 6.88E+01 3.77E-01 7 | 2.50E-02 6.86E+01 5.74E-01 8 | 3.00E-02 6.85E+01 8.01E-01 9 | 4.00E-02 6.81E+01 1.32E+00 10 | 5.00E-02 6.76E+01 1.88E+00 11 | 7.00E-02 6.65E+01 3.00E+00 12 | 9.00E-02 6.53E+01 4.05E+00 13 | 1.00E-01 6.47E+01 4.56E+00 14 | 1.25E-01 6.31E+01 5.82E+00 15 | 1.50E-01 6.15E+01 7.12E+00 16 | 1.75E-01 5.99E+01 8.45E+00 17 | 2.00E-01 5.82E+01 9.75E+00 18 | 2.50E-01 5.47E+01 1.22E+01 19 | 3.00E-01 5.12E+01 1.46E+01 20 | 4.00E-01 4.49E+01 1.88E+01 21 | 5.00E-01 3.96E+01 2.24E+01 22 | 6.00E-01 3.50E+01 2.55E+01 23 | 7.00E-01 3.11E+01 2.84E+01 24 | 8.00E-01 2.77E+01 3.10E+01 25 | 9.00E-01 2.49E+01 3.34E+01 26 | 1.00E+00 2.25E+01 3.56E+01 27 | 1.25E+00 1.84E+01 4.06E+01 28 | 1.50E+00 1.59E+01 4.48E+01 29 | 2.00E+00 1.24E+01 5.08E+01 30 | 2.50E+00 9.33E+00 5.46E+01 31 | 3.00E+00 7.51E+00 5.73E+01 32 | 3.50E+00 5.70E+00 5.93E+01 33 | 4.00E+00 5.10E+00 6.09E+01 34 | 5.00E+00 3.90E+00 6.33E+01 35 | 6.00E+00 3.08E+00 6.49E+01 36 | 7.00E+00 2.38E+00 6.60E+01 37 | -------------------------------------------------------------------------------- /LiquidDiffract/resources/human_readable/hubbel_compton/U.cmp: -------------------------------------------------------------------------------- 1 | Q f(q) Comp 2 | 0 9.20E+01 0 3 | 5.00E-03 9.20E+01 3.30E-02 4 | 1.00E-02 9.19E+01 1.32E-01 5 | 1.50E-02 9.18E+01 2.91E-01 6 | 2.00E-02 9.16E+01 5.05E-01 7 | 2.50E-02 9.14E+01 7.66E-01 8 | 3.00E-02 9.12E+01 1.06E+00 9 | 4.00E-02 9.07E+01 1.74E+00 10 | 5.00E-02 9.00E+01 2.46E+00 11 | 7.00E-02 8.84E+01 3.88E+00 12 | 9.00E-02 8.67E+01 5.20E+00 13 | 1.00E-01 8.58E+01 5.85E+00 14 | 1.25E-01 8.35E+01 7.48E+00 15 | 1.50E-01 8.13E+01 9.14E+00 16 | 1.75E-01 7.90E+01 1.08E+01 17 | 2.00E-01 7.67E+01 1.24E+01 18 | 2.50E-01 7.22E+01 1.53E+01 19 | 3.00E-01 6.81E+01 1.82E+01 20 | 4.00E-01 6.09E+01 2.32E+01 21 | 5.00E-01 5.48E+01 2.73E+01 22 | 6.00E-01 4.96E+01 3.12E+01 23 | 7.00E-01 4.50E+01 3.48E+01 24 | 8.00E-01 4.10E+01 3.83E+01 25 | 9.00E-01 3.76E+01 4.14E+01 26 | 1.00E+00 3.47E+01 4.43E+01 27 | 1.25E+00 2.85E+01 5.00E+01 28 | 1.50E+00 2.34E+01 5.46E+01 29 | 2.00E+00 1.66E+01 6.19E+01 30 | 2.50E+00 1.34E+01 6.78E+01 31 | 3.00E+00 1.14E+01 7.23E+01 32 | 3.50E+00 9.43E+00 7.57E+01 33 | 4.00E+00 8.11E+00 7.83E+01 34 | 5.00E+00 5.47E+00 8.18E+01 35 | 6.00E+00 4.38E+00 8.43E+01 36 | 7.00E+00 3.72E+00 8.61E+01 37 | -------------------------------------------------------------------------------- /LiquidDiffract/resources/human_readable/hubbel_compton/V.cmp: -------------------------------------------------------------------------------- 1 | Q f(q) Comp 2 | 0 2.30E+01 0 3 | 5.00E-03 2.30E+01 1.50E-02 4 | 1.00E-02 2.30E+01 5.90E-02 5 | 1.50E-02 2.29E+01 1.31E-01 6 | 2.00E-02 2.29E+01 2.29E-01 7 | 2.50E-02 2.22E+01 3.51E-01 8 | 3.00E-02 2.27E+01 4.93E-01 9 | 4.00E-02 2.24E+01 8.22E-01 10 | 5.00E-02 2.22E+01 1.21E+00 11 | 7.00E-02 2.16E+01 2.00E+00 12 | 9.00E-02 2.08E+01 2.73E+00 13 | 1.00E-01 2.05E+01 3.07E+00 14 | 1.25E-01 1.95E+01 3.82E+00 15 | 1.50E-01 1.86E+01 4.51E+00 16 | 1.75E-01 1.78E+01 5.18E+00 17 | 2.00E-01 1.70E+01 5.86E+00 18 | 2.50E-01 1.54E+01 7.17E+00 19 | 3.00E-01 1.40E+01 8.38E+00 20 | 4.00E-01 1.15E+01 1.05E+01 21 | 5.00E-01 9.63E+00 1.22E+01 22 | 6.00E-01 8.34E+00 1.35E+01 23 | 7.00E-01 7.48E+00 1.46E+01 24 | 8.00E-01 6.87E+00 1.54E+01 25 | 9.00E-01 6.38E+00 1.61E+01 26 | 1.00E+00 5.95E+00 1.67E+01 27 | 1.25E+00 4.90E+00 1.80E+01 28 | 1.50E+00 3.92E+00 1.90E+01 29 | 2.00E+00 2.48E+00 2.04E+01 30 | 2.50E+00 1.73E+00 2.11E+01 31 | 3.00E+00 1.47E+00 2.16E+01 32 | 3.50E+00 1.20E+00 2.19E+01 33 | 4.00E+00 1.09E+00 2.22E+01 34 | 5.00E+00 8.55E-01 2.25E+01 35 | 6.00E+00 6.62E-01 2.27E+01 36 | 7.00E+00 5.05E-01 2.29E+01 37 | -------------------------------------------------------------------------------- /LiquidDiffract/resources/human_readable/hubbel_compton/W.cmp: -------------------------------------------------------------------------------- 1 | Q f(q) Comp 2 | 0 7.40E+01 0 3 | 5.00E-03 7.40E+01 2.10E-02 4 | 1.00E-02 7.39E+01 8.30E-02 5 | 1.50E-02 7.39E+01 1.86E-01 6 | 2.00E-02 7.38E+01 3.26E-01 7 | 2.50E-02 7.37E+01 5.00E-01 8 | 3.00E-02 7.35E+01 7.05E-01 9 | 4.00E-02 7.31E+01 1.19E+00 10 | 5.00E-02 7.27E+01 1.74E+00 11 | 7.00E-02 7.16E+01 2.93E+00 12 | 9.00E-02 7.03E+01 4.09E+00 13 | 1.00E-01 6.96E+01 4.65E+00 14 | 1.25E-01 6.78E+01 5.97E+00 15 | 1.50E-01 6.60E+01 7.24E+00 16 | 1.75E-01 6.41E+01 8.51E+00 17 | 2.00E-01 6.23E+01 9.77E+00 18 | 2.50E-01 5.87E+01 1.23E+01 19 | 3.00E-01 5.53E+01 1.47E+01 20 | 4.00E-01 4.89E+01 1.92E+01 21 | 5.00E-01 4.34E+01 2.32E+01 22 | 6.00E-01 3.87E+01 2.67E+01 23 | 7.00E-01 3.46E+01 2.96E+01 24 | 8.00E-01 3.10E+01 3.23E+01 25 | 9.00E-01 2.78E+01 3.47E+01 26 | 1.00E+00 2.51E+01 3.70E+01 27 | 1.25E+00 2.00E+01 4.21E+01 28 | 1.50E+00 1.69E+01 4.65E+01 29 | 2.00E+00 1.33E+01 5.33E+01 30 | 2.50E+00 1.05E+01 5.77E+01 31 | 3.00E+00 8.41E+00 6.08E+01 32 | 3.50E+00 6.36E+00 6.30E+01 33 | 4.00E+00 5.64E+00 6.48E+01 34 | 5.00E+00 4.20E+00 6.74E+01 35 | 6.00E+00 3.42E+00 6.92E+01 36 | 7.00E+00 2.71E+00 7.04E+01 37 | -------------------------------------------------------------------------------- /LiquidDiffract/resources/human_readable/hubbel_compton/Xe.cmp: -------------------------------------------------------------------------------- 1 | Q f(q) Comp 2 | 0 5.40E+01 0 3 | 5.00E-03 5.40E+01 1.30E-02 4 | 1.00E-02 5.40E+01 5.20E-02 5 | 1.50E-02 5.39E+01 1.16E-01 6 | 2.00E-02 5.38E+01 2.05E-01 7 | 2.50E-02 5.37E+01 3.18E-01 8 | 3.00E-02 5.36E+01 4.54E-01 9 | 4.00E-02 5.33E+01 7.88E-01 10 | 5.00E-02 5.29E+01 1.19E+00 11 | 7.00E-02 5.19E+01 2.17E+00 12 | 9.00E-02 5.07E+01 3.27E+00 13 | 1.00E-01 5.00E+01 3.84E+00 14 | 1.25E-01 4.83E+01 5.27E+00 15 | 1.50E-01 4.65E+01 6.68E+00 16 | 1.75E-01 4.47E+01 8.03E+00 17 | 2.00E-01 4.29E+01 9.34E+00 18 | 2.50E-01 3.98E+01 1.18E+01 19 | 3.00E-01 3.71E+01 1.39E+01 20 | 4.00E-01 3.25E+01 1.73E+01 21 | 5.00E-01 2.86E+01 2.02E+01 22 | 6.00E-01 2.53E+01 2.28E+01 23 | 7.00E-01 2.25E+01 2.53E+01 24 | 8.00E-01 2.04E+01 2.76E+01 25 | 9.00E-01 1.87E+01 2.97E+01 26 | 1.00E+00 1.74E+01 3.15E+01 27 | 1.25E+00 1.47E+01 3.50E+01 28 | 1.50E+00 1.22E+01 3.76E+01 29 | 2.00E+00 8.28E+00 4.15E+01 30 | 2.50E+00 6.08E+00 4.42E+01 31 | 3.00E+00 5.21E+00 4.63E+01 32 | 3.50E+00 4.35E+00 4.78E+01 33 | 4.00E+00 3.80E+00 4.90E+01 34 | 5.00E+00 2.70E+00 5.07E+01 35 | 6.00E+00 1.95E+00 5.16E+01 36 | 7.00E+00 1.52E+00 5.22E+01 37 | -------------------------------------------------------------------------------- /LiquidDiffract/resources/human_readable/hubbel_compton/Y.cmp: -------------------------------------------------------------------------------- 1 | Q f(q) Comp 2 | 0 3.90E+01 0 3 | 5.00E-03 3.90E+01 2.20E-02 4 | 1.00E-02 3.89E+01 8.70E-02 5 | 1.50E-02 3.89E+01 1.94E-01 6 | 2.00E-02 3.88E+01 3.38E-01 7 | 2.50E-02 3.87E+01 5.14E-01 8 | 3.00E-02 3.85E+01 7.19E-01 9 | 4.00E-02 3.82E+01 1.19E+00 10 | 5.00E-02 3.78E+01 1.69E+00 11 | 7.00E-02 3.69E+01 2.70E+00 12 | 9.00E-02 3.58E+01 3.59E+00 13 | 1.00E-01 3.53E+01 4.00E+00 14 | 1.25E-01 3.41E+01 4.95E+00 15 | 1.50E-01 3.29E+01 5.87E+00 16 | 1.75E-01 3.17E+01 6.80E+00 17 | 2.00E-01 3.06E+01 7.70E+00 18 | 2.50E-01 2.84E+01 9.41E+00 19 | 3.00E-01 2.64E+01 1.10E+01 20 | 4.00E-01 2.30E+01 1.39E+01 21 | 5.00E-01 2.03E+01 1.63E+01 22 | 6.00E-01 1.81E+01 1.82E+01 23 | 7.00E-01 1.62E+01 1.99E+01 24 | 8.00E-01 1.44E+01 2.14E+01 25 | 9.00E-01 1.27E+01 2.28E+01 26 | 1.00E+00 1.12E+01 2.41E+01 27 | 1.25E+00 8.49E+00 2.68E+01 28 | 1.50E+00 6.92E+00 2.90E+01 29 | 2.00E+00 5.35E+00 3.19E+01 30 | 2.50E+00 4.35E+00 3.37E+01 31 | 3.00E+00 3.51E+00 3.50E+01 32 | 3.50E+00 2.68E+00 3.59E+01 33 | 4.00E+00 2.28E+00 3.66E+01 34 | 5.00E+00 1.49E+00 3.73E+01 35 | 6.00E+00 1.21E+00 3.78E+01 36 | 7.00E+00 1.05E+00 3.81E+01 37 | -------------------------------------------------------------------------------- /LiquidDiffract/resources/human_readable/hubbel_compton/Yb.cmp: -------------------------------------------------------------------------------- 1 | Q f(q) Comp 2 | 0 7.00E+01 0 3 | 5.00E-03 7.00E+01 2.40E-02 4 | 1.00E-02 6.99E+01 9.60E-02 5 | 1.50E-02 6.99E+01 2.14E-01 6 | 2.00E-02 6.98E+01 3.72E-01 7 | 2.50E-02 6.96E+01 5.66E-01 8 | 3.00E-02 6.95E+01 7.90E-01 9 | 4.00E-02 6.91E+01 1.30E+00 10 | 5.00E-02 6.86E+01 1.86E+00 11 | 7.00E-02 6.75E+01 2.98E+00 12 | 9.00E-02 6.64E+01 4.02E+00 13 | 1.00E-01 6.57E+01 4.53E+00 14 | 1.25E-01 6.42E+01 5.78E+00 15 | 1.50E-01 6.26E+01 7.09E+00 16 | 1.75E-01 6.09E+01 8.40E+00 17 | 2.00E-01 5.92E+01 9.72E+00 18 | 2.50E-01 5.57E+01 1.22E+01 19 | 3.00E-01 5.23E+01 1.46E+01 20 | 4.00E-01 4.59E+01 1.88E+01 21 | 5.00E-01 4.04E+01 2.24E+01 22 | 6.00E-01 3.58E+01 2.56E+01 23 | 7.00E-01 3.18E+01 2.84E+01 24 | 8.00E-01 2.83E+01 3.11E+01 25 | 9.00E-01 2.54E+01 3.35E+01 26 | 1.00E+00 2.30E+01 3.58E+01 27 | 1.25E+00 1.87E+01 4.09E+01 28 | 1.50E+00 1.61E+01 4.51E+01 29 | 2.00E+00 1.26E+01 5.13E+01 30 | 2.50E+00 9.56E+00 5.52E+01 31 | 3.00E+00 7.69E+00 5.80E+01 32 | 3.50E+00 5.82E+00 6.00E+01 33 | 4.00E+00 5.20E+00 6.17E+01 34 | 5.00E+00 3.96E+00 6.41E+01 35 | 6.00E+00 3.15E+00 6.58E+01 36 | 7.00E+00 2.45E+00 6.69E+01 37 | -------------------------------------------------------------------------------- /LiquidDiffract/resources/human_readable/hubbel_compton/Zn.cmp: -------------------------------------------------------------------------------- 1 | Q f(q) Comp 2 | 0 3.00E+01 0 3 | 5.00E-03 3.00E+01 1.00E-02 4 | 1.00E-02 3.00E+01 4.10E-02 5 | 1.50E-02 2.99E+01 9.26E-02 6 | 2.00E-02 2.99E+01 1.63E-01 7 | 2.50E-02 2.98E+01 2.52E-01 8 | 3.00E-02 2.98E+01 3.57E-01 9 | 4.00E-02 2.96E+01 6.12E-01 10 | 5.00E-02 2.94E+01 9.12E-01 11 | 7.00E-02 2.89E+01 1.60E+00 12 | 9.00E-02 2.82E+01 2.31E+00 13 | 1.00E-01 2.79E+01 2.65E+00 14 | 1.25E-01 2.70E+01 3.47E+00 15 | 1.50E-01 2.61E+01 4.22E+00 16 | 1.75E-01 2.52E+01 4.93E+00 17 | 2.00E-01 2.43E+01 5.63E+00 18 | 2.50E-01 2.25E+01 7.02E+00 19 | 3.00E-01 2.07E+01 8.39E+00 20 | 4.00E-01 1.74E+01 1.09E+01 21 | 5.00E-01 1.45E+01 1.31E+01 22 | 6.00E-01 1.22E+01 1.50E+01 23 | 7.00E-01 1.04E+01 1.67E+01 24 | 8.00E-01 9.05E+00 1.82E+01 25 | 9.00E-01 8.08E+00 1.94E+01 26 | 1.00E+00 7.37E+00 2.04E+01 27 | 1.25E+00 6.22E+00 2.24E+01 28 | 1.50E+00 5.43E+00 2.37E+01 29 | 2.00E+00 4.00E+00 2.57E+01 30 | 2.50E+00 2.84E+00 2.69E+01 31 | 3.00E+00 2.24E+00 2.77E+01 32 | 3.50E+00 1.64E+00 2.82E+01 33 | 4.00E+00 1.46E+00 2.85E+01 34 | 5.00E+00 1.12E+00 2.90E+01 35 | 6.00E+00 9.41E-01 2.94E+01 36 | 7.00E+00 7.84E-01 2.96E+01 37 | -------------------------------------------------------------------------------- /LiquidDiffract/resources/human_readable/hubbel_compton/Zr.cmp: -------------------------------------------------------------------------------- 1 | Q f(q) Comp 2 | 0 4.00E+01 0 3 | 5.00E-03 4.00E+01 2.10E-02 4 | 1.00E-02 3.99E+01 8.30E-02 5 | 1.50E-02 3.99E+01 1.84E-01 6 | 2.00E-02 3.98E+01 3.22E-01 7 | 2.50E-02 3.97E+01 4.92E-01 8 | 3.00E-02 3.95E+01 6.89E-01 9 | 4.00E-02 3.92E+01 1.15E+00 10 | 5.00E-02 3.88E+01 1.65E+00 11 | 7.00E-02 3.79E+01 2.69E+00 12 | 9.00E-02 3.68E+01 3.63E+00 13 | 1.00E-01 3.63E+01 4.06E+00 14 | 1.25E-01 3.50E+01 5.06E+00 15 | 1.50E-01 3.37E+01 6.02E+00 16 | 1.75E-01 3.25E+01 6.96E+00 17 | 2.00E-01 3.13E+01 7.88E+00 18 | 2.50E-01 2.91E+01 9.62E+00 19 | 3.00E-01 2.70E+01 1.12E+01 20 | 4.00E-01 2.35E+01 1.42E+01 21 | 5.00E-01 2.08E+01 1.67E+01 22 | 6.00E-01 1.86E+01 1.87E+01 23 | 7.00E-01 1.67E+01 2.04E+01 24 | 8.00E-01 1.49E+01 2.19E+01 25 | 9.00E-01 1.33E+01 2.33E+01 26 | 1.00E+00 1.18E+01 2.46E+01 27 | 1.25E+00 8.89E+00 2.73E+01 28 | 1.50E+00 7.15E+00 2.95E+01 29 | 2.00E+00 5.46E+00 3.25E+01 30 | 2.50E+00 4.48E+00 3.45E+01 31 | 3.00E+00 3.65E+00 3.58E+01 32 | 3.50E+00 2.81E+00 3.68E+01 33 | 4.00E+00 2.39E+00 3.74E+01 34 | 5.00E+00 1.55E+00 3.82E+01 35 | 6.00E+00 1.24E+00 3.87E+01 36 | 7.00E+00 1.07E+00 3.91E+01 37 | -------------------------------------------------------------------------------- /tests/test_util.py: -------------------------------------------------------------------------------- 1 | # -*- coding: utf-8 -*- 2 | """ 3 | Unit tests for custom test classes in tests/util 4 | """ 5 | __author__ = "Benedict J. Heinen" 6 | __copyright__ = "Copyright 2023, Benedict J. Heinen" 7 | __email__ = "benedict.heinen@gmail.com" 8 | 9 | import unittest 10 | import os.path 11 | import numpy as np 12 | from util import CustomAssertions 13 | from util import data_path 14 | 15 | class TestCustomAssertions(unittest.TestCase, CustomAssertions): 16 | def test_assert_float_equal(self): 17 | self.assertFloatEqual(1000.0, 1001, rtol=1e-3, atol=1e-16) 18 | self.assertFloatEqual(1000.0, 1000.0+1e-5) 19 | self.assertFloatEqual(1e-5, 1e-5+1e-12) 20 | self.assertFloatEqual(0, 1e-17) 21 | 22 | def test_assert_array_equal(self): 23 | a = np.array([1,1e-12,2,1e-5,1e6,0]) 24 | b = np.array([1,1e-12,2,1e-5,1e6,0]) 25 | self.assertArrayEqual(a, b) 26 | 27 | def test_assert_float_array_equal(self): 28 | a = np.array([1,1e-12,2,1e-5,1e6,0]) 29 | b = a + 1e-20 30 | self.assertFloatArrayEqual(a,b) 31 | 32 | def test_assert_not_float_array_equal(self): 33 | a = np.array([1,1e-12,2,1e-5,1e6,0]) 34 | b = a + 1e-3 35 | self.assertNotFloatArrayEqual(a, b) 36 | 37 | class TestDataPath(unittest.TestCase): 38 | def test_data_path(self): 39 | fname = os.path.join(data_path, 'atomic_ff_Ga_0-12.npy') 40 | assert os.path.isfile(fname) 41 | 42 | if __name__ == "__main__": 43 | unittest.main() -------------------------------------------------------------------------------- /LiquidDiffract/resources/human_readable/hubbel_compton/Ac.cmp: -------------------------------------------------------------------------------- 1 | Q f(q) Comp 2 | 0 8.90E+01 0 3 | 5.00E-03 8.90E+01 3.50E-02 4 | 1.00E-02 8.89E+01 1.40E-01 5 | 1.50E-02 8.88E+01 3.08E-01 6 | 2.00E-02 8.86E+01 5.34E-01 7 | 2.50E-02 8.84E+01 8.08E-01 8 | 3.00E-02 8.82E+01 1.12E+00 9 | 4.00E-02 8.76E+01 1.81E+00 10 | 5.00E-02 8.69E+01 2.55E+00 11 | 7.00E-02 8.53E+01 3.96E+00 12 | 9.00E-02 8.36E+01 5.26E+00 13 | 1.00E-01 8.27E+01 5.90E+00 14 | 1.25E-01 8.05E+01 7.49E+00 15 | 1.50E-01 7.82E+01 9.09E+00 16 | 1.75E-01 7.60E+01 1.07E+01 17 | 2.00E-01 7.39E+01 1.22E+01 18 | 2.50E-01 6.96E+01 1.52E+01 19 | 3.00E-01 6.58E+01 1.80E+01 20 | 4.00E-01 5.90E+01 2.27E+01 21 | 5.00E-01 5.32E+01 2.67E+01 22 | 6.00E-01 4.79E+01 3.05E+01 23 | 7.00E-01 4.34E+01 3.41E+01 24 | 8.00E-01 3.95E+01 3.75E+01 25 | 9.00E-01 3.61E+01 4.05E+01 26 | 1.00E+00 3.32E+01 4.32E+01 27 | 1.25E+00 2.71E+01 4.86E+01 28 | 1.50E+00 2.21E+01 5.30E+01 29 | 2.00E+00 1.59E+01 6.04E+01 30 | 2.50E+00 1.30E+01 6.61E+01 31 | 3.00E+00 1.10E+01 7.05E+01 32 | 3.50E+00 8.94E+00 7.37E+01 33 | 4.00E+00 7.69E+00 7.61E+01 34 | 5.00E+00 5.20E+00 7.95E+01 35 | 6.00E+00 4.22E+00 8.18E+01 36 | 7.00E+00 3.58E+00 8.35E+01 37 | -------------------------------------------------------------------------------- /LiquidDiffract/resources/human_readable/hubbel_compton/Ag.cmp: -------------------------------------------------------------------------------- 1 | Q f(q) Comp 2 | 0 4.70E+01 0 3 | 5.00E-03 4.70E+01 1.30E-02 4 | 1.00E-02 4.70E+01 5.20E-02 5 | 1.50E-02 4.69E+01 1.17E-01 6 | 2.00E-02 4.69E+01 2.05E-01 7 | 2.50E-02 4.68E+01 3.16E-01 8 | 3.00E-02 4.67E+01 4.48E-01 9 | 4.00E-02 4.64E+01 7.65E-01 10 | 5.00E-02 4.61E+01 1.14E+00 11 | 7.00E-02 4.54E+01 1.99E+00 12 | 9.00E-02 4.44E+01 2.90E+00 13 | 1.00E-01 4.39E+01 3.36E+00 14 | 1.25E-01 4.26E+01 4.51E+00 15 | 1.50E-01 4.11E+01 5.63E+00 16 | 1.75E-01 3.96E+01 6.73E+00 17 | 2.00E-01 3.81E+01 7.79E+00 18 | 2.50E-01 3.52E+01 9.77E+00 19 | 3.00E-01 3.23E+01 1.16E+01 20 | 4.00E-01 2.76E+01 1.50E+01 21 | 5.00E-01 2.40E+01 1.81E+01 22 | 6.00E-01 2.14E+01 2.09E+01 23 | 7.00E-01 1.95E+01 2.32E+01 24 | 8.00E-01 1.79E+01 2.52E+01 25 | 9.00E-01 1.65E+01 2.68E+01 26 | 1.00E+00 1.52E+01 2.82E+01 27 | 1.25E+00 1.20E+01 3.11E+01 28 | 1.50E+00 9.48E+00 3.35E+01 29 | 2.00E+00 6.49E+00 3.70E+01 30 | 2.50E+00 5.20E+00 3.94E+01 31 | 3.00E+00 4.44E+00 4.11E+01 32 | 3.50E+00 3.69E+00 4.24E+01 33 | 4.00E+00 3.14E+00 4.34E+01 34 | 5.00E+00 2.06E+00 4.46E+01 35 | 6.00E+00 1.53E+00 4.52E+01 36 | 7.00E+00 1.25E+00 4.57E+01 37 | -------------------------------------------------------------------------------- /setup.py: -------------------------------------------------------------------------------- 1 | from setuptools import setup, find_packages 2 | from os import path 3 | 4 | here = path.abspath(path.dirname(__file__)) 5 | 6 | # Get the version number from version.py 7 | version = {} 8 | with open(path.join(here, 'LiquidDiffract/version.py')) as fp: 9 | exec(fp.read(), version) 10 | 11 | # Get the long description from the README file 12 | with open(path.join(here, 'README.md'), encoding='utf-8') as f: 13 | long_description = f.read() 14 | 15 | setup( 16 | name='LiquidDiffract', 17 | version=version['__version__'], 18 | description='Liquid structure/total X-ray scattering analysis', 19 | long_description=long_description, 20 | long_description_content_type='text/markdown', 21 | license='GPL', 22 | author='Benedict J Heinen', 23 | author_email='benedict.heinen@gmail.com', 24 | url='https://github.com/bjheinen/LiquidDiffract', 25 | packages=find_packages(), 26 | python_requires='>=3.8', 27 | install_requires=['numpy>=1.20.0', 'scipy>=1.6.0', 'PyQt6>=6.2.0', 28 | 'qtpy>=2.3.0', 'pyqtgraph>=0.13.0', 'lmfit>=1.0.2', 29 | 'packaging>=14.1', 'importlib_resources;python_version<"3.9"'], 30 | package_data={'LiquidDiffract': ['resources/*', 'resources/icons/*', 31 | 'resources/hubbel_compton/*', 32 | 'resources/docs/*', 33 | 'scripts/*']}, 34 | zip_safe=True, 35 | entry_points={'console_scripts': 36 | ['LiquidDiffract=LiquidDiffract.LiquidDiffract:main']} 37 | ) 38 | -------------------------------------------------------------------------------- /tests/util.py: -------------------------------------------------------------------------------- 1 | # -*- coding: utf-8 -*- 2 | """ 3 | Custom test classes for unit tests 4 | """ 5 | __author__ = "Benedict J. Heinen" 6 | __copyright__ = "Copyright 2023, Benedict J. Heinen" 7 | __email__ = "benedict.heinen@gmail.com" 8 | 9 | import math 10 | import os.path 11 | import numpy as np 12 | 13 | # Get test data path 14 | unittest_path = os.path.dirname(__file__) 15 | data_path = os.path.join(unittest_path, './data') 16 | __unittest = True 17 | 18 | class CustomAssertions: 19 | # Compare floats 20 | def assertFloatEqual(self, a, b, rtol=1e-7, atol=1e-16, err_msg=''): 21 | std_err_msg = (f'{a} != {b} with relative tolerance of {rtol:.3g}' 22 | f' and absolute tolerance of {atol:.3g}') 23 | # equivalent to abs(a-b) <= max(rel_tol * max(abs(a), abs(b)), abs_tol) 24 | assert math.isclose(a, b, rel_tol=rtol, abs_tol=atol), f'{std_err_msg} : {err_msg}' 25 | # Compare numpy arrays with np.testing 26 | def assertArrayEqual(self, a, b, err_msg='', verbose=True, strict=True): 27 | np.testing.assert_array_equal(a, b, err_msg=err_msg, verbose=verbose, strict=strict) 28 | def assertFloatArrayEqual(self, a, b, rtol=1e-7, atol=1e-16, err_msg='', equal_nan=True, verbose=True): 29 | # np.allclose calculates abs(a - b) <= (atol + rtol * abs(b)), which is not great 30 | np.testing.assert_allclose(a, b, rtol=rtol, atol=atol, err_msg=err_msg, equal_nan=equal_nan, verbose=verbose) 31 | def assertNotFloatArrayEqual(self, a, b, rtol=1e-7, atol=1e-16, err_msg='', equal_nan=True, verbose=True): 32 | np.testing.assert_raises(AssertionError, 33 | np.testing.assert_allclose, 34 | a, b, rtol=rtol, atol=atol, err_msg=err_msg, equal_nan=equal_nan, verbose=verbose) -------------------------------------------------------------------------------- /LiquidDiffract/resources/human_readable/hubbel_compton/H.cmp: -------------------------------------------------------------------------------- 1 | Q f comp 2 | 0 1.00E+00 0 3 | 5.00E-03 9.99E-01 1.10E-03 4 | 1.00E-02 9.98E-01 4.41E-03 5 | 1.50E-02 9.95E-01 9.89E-03 6 | 2.00E-02 9.91E-01 1.75E-02 7 | 2.50E-02 9.86E-01 2.72E-02 8 | 3.00E-02 9.80E-01 3.88E-02 9 | 4.00E-02 9.66E-01 6.77E-02 10 | 5.00E-02 9.47E-01 1.03E-01 11 | 7.00E-02 9.00E-01 1.90E-01 12 | 9.00E-02 8.42E-01 2.90E-01 13 | 1.00E-01 8.11E-01 3.43E-01 14 | 1.25E-01 7.27E-01 4.71E-01 15 | 1.50E-01 6.41E-01 5.89E-01 16 | 1.75E-01 5.58E-01 6.89E-01 17 | 2.00E-01 4.81E-01 7.69E-01 18 | 2.50E-01 3.50E-01 8.78E-01 19 | 3.00E-01 2.51E-01 9.37E-01 20 | 4.00E-01 1.30E-01 9.83E-01 21 | 5.00E-01 7.06E-02 9.95E-01 22 | 6.00E-01 4.03E-02 9.98E-01 23 | 7.00E-01 2.43E-02 9.99E-01 24 | 8.00E-01 1.53E-02 1.00E+00 25 | 9.00E-01 1.01E-02 1.00E+00 26 | 1.00E+00 6.88E-03 1.00E+00 27 | 1.25E+00 2.99E-03 1.00E+00 28 | 1.50E+00 1.49E-03 1.00E+00 29 | 2.00E+00 4.89E-04 1.00E+00 30 | 2.50E+00 2.04E-04 1.00E+00 31 | 3.00E+00 9.90E-05 1.00E+00 32 | 3.50E+00 5.37E-05 1.00E+00 33 | 4.00E+00 3.16E-05 1.00E+00 34 | 5.00E+00 1.30E-05 1.00E+00 35 | 6.00E+00 6.28E-06 1.00E+00 36 | 7.00E+00 0.00E+00 1.00E+00 37 | -------------------------------------------------------------------------------- /LiquidDiffract/resources/human_readable/mass_data.dat: -------------------------------------------------------------------------------- 1 | mass_data = { 2 | 'H' : 1.0079, 3 | 'He' : 4.0026, 4 | 'Li' : 6.941, 5 | 'Be' : 9.0122, 6 | 'B' : 10.811, 7 | 'C' : 12.0107, 8 | 'N' : 14.0067, 9 | 'O' : 15.9994, 10 | 'F' : 18.9984, 11 | 'Ne' : 20.1797, 12 | 'Na' : 22.9897, 13 | 'Mg' : 24.305, 14 | 'Al' : 26.9815, 15 | 'Si' : 28.0855, 16 | 'P' : 30.9738, 17 | 'S' : 32.065, 18 | 'Cl' : 35.453, 19 | 'K' : 39.0983, 20 | 'Ar' : 39.948, 21 | 'Ca' : 40.078, 22 | 'Sc' : 44.9559, 23 | 'Ti' : 47.867, 24 | 'V' : 50.9415, 25 | 'Cr' : 51.9961, 26 | 'Mn' : 54.938, 27 | 'Fe' : 55.845, 28 | 'Ni' : 58.6934, 29 | 'Co' : 58.9332, 30 | 'Cu' : 63.546, 31 | 'Zn' : 65.39, 32 | 'Ga' : 69.723, 33 | 'Ge' : 72.64, 34 | 'As' : 74.9216, 35 | 'Se' : 78.96, 36 | 'Br' : 79.904, 37 | 'Kr' : 83.8, 38 | 'Rb' : 85.4678, 39 | 'Sr' : 87.62, 40 | 'Y' : 88.9059, 41 | 'Zr' : 91.224, 42 | 'Nb' : 92.9064, 43 | 'Mo' : 95.94, 44 | 'Tc' : 98, 45 | 'Ru' : 101.07, 46 | 'Rh' : 102.9055, 47 | 'Pd' : 106.42, 48 | 'Ag' : 107.8682, 49 | 'Cd' : 112.411, 50 | 'In' : 114.818, 51 | 'Sn' : 118.71, 52 | 'Sb' : 121.76, 53 | 'I' : 126.9045, 54 | 'Te' : 127.6, 55 | 'Xe' : 131.293, 56 | 'Cs' : 132.9055, 57 | 'Ba' : 137.327, 58 | 'La' : 138.9055, 59 | 'Ce' : 140.116, 60 | 'Pr' : 140.9077, 61 | 'Nd' : 144.24, 62 | 'Pm' : 145, 63 | 'Sm' : 150.36, 64 | 'Eu' : 151.964, 65 | 'Gd' : 157.25, 66 | 'Tb' : 158.9253, 67 | 'Dy' : 162.5, 68 | 'Ho' : 164.9303, 69 | 'Er' : 167.259, 70 | 'Tm' : 168.9342, 71 | 'Yb' : 173.04, 72 | 'Lu' : 174.967, 73 | 'Hf' : 178.49, 74 | 'Ta' : 180.9479, 75 | 'W' : 183.84, 76 | 'Re' : 186.207, 77 | 'Os' : 190.23, 78 | 'Ir' : 192.217, 79 | 'Pt' : 195.078, 80 | 'Au' : 196.9665, 81 | 'Hg' : 200.59, 82 | 'Tl' : 204.3833, 83 | 'Pb' : 207.2, 84 | 'Bi' : 208.9804, 85 | 'Po' : 209, 86 | 'At' : 210, 87 | 'Rn' : 222, 88 | 'Fr' : 223, 89 | 'Ra' : 226, 90 | 'Ac' : 227, 91 | 'Pa' : 231.0359, 92 | 'Th' : 232.0381, 93 | 'Np' : 237, 94 | 'U' : 238.0289, 95 | 'Am' : 243, 96 | 'Pu' : 244, 97 | 'Cm' : 247, 98 | 'Bk' : 247, 99 | 'Cf' : 251, 100 | 'Es' : 252, 101 | 'Fm' : 257, 102 | 'Md' : 258, 103 | 'No' : 259, 104 | 'Rf' : 261, 105 | 'Lr' : 262, 106 | 'Db' : 262, 107 | 'Bh' : 264, 108 | 'Sg' : 266, 109 | 'Mt' : 268, 110 | 'Rg' : 272, 111 | 'Hs' : 277 112 | } 113 | -------------------------------------------------------------------------------- /tests/core/test_peak_fit.py: -------------------------------------------------------------------------------- 1 | #!/usr/bin/env python3 2 | # -*- coding: utf-8 -*- 3 | """ 4 | Unit tests for LiquidDiffract.core.core 5 | """ 6 | from __future__ import absolute_import 7 | __author__ = "Benedict J. Heinen" 8 | __copyright__ = "Copyright 2024, Benedict J. Heinen" 9 | __email__ = "benedict.heinen@gmail.com" 10 | 11 | import unittest 12 | import os.path 13 | import math 14 | import numpy as np 15 | from scipy.integrate import simpson 16 | 17 | #import core modules to test 18 | import LiquidDiffract.core.peak_fit as peak_fit 19 | 20 | # import data path and custom assertions from tests/util 21 | from util import data_path 22 | from util import CustomAssertions 23 | 24 | 25 | class TestCachedSqrt(unittest.TestCase): 26 | def test_cached_sqrt(self): 27 | self.assertEqual(peak_fit.cached_sqrt('2'), 1.4142135623730951) 28 | self.assertEqual(peak_fit.cached_sqrt('2pi'), 2.5066282746310002) 29 | self.assertEqual(peak_fit.cached_sqrt('256'), 16.0) 30 | 31 | 32 | class TestSkewGauss(unittest.TestCase, CustomAssertions): 33 | def test_skew_gauss(self): 34 | # skew_gauss(r, N_ab, r_ab, sigma_ab, xi_ab, W_ab, c_b) 35 | test_r = np.arange(0, 20, 0.002) 36 | # At r = r_ab the second and third terms cancel 37 | self.assertEqual(peak_fit.skew_gauss(1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0), 1/math.sqrt(2*math.pi)) 38 | self.assertEqual(peak_fit.skew_gauss(1.0, 1.0, 1.0, 1.0, 1.0, math.sqrt(math.pi * 2), 1.0), 1.0) 39 | self.assertEqual(peak_fit.skew_gauss(1.0, 1.0, 1.0, 1.0, 1.95e6, math.sqrt(math.pi * 2), 1.0), 1.0) 40 | self.assertEqual(peak_fit.skew_gauss(1.0, 4.23, 1.0, 1.0, 1.0, math.sqrt(math.pi * 2), 1.0), 4.23) 41 | self.assertEqual(peak_fit.skew_gauss(test_r, 4.23, 1.0, 1.0, 1.0, math.sqrt(math.pi * 2), 1.0)[np.where(test_r == 1.0)], 4.23) 42 | test_r = np.arange(0, 3.5, 0.0102) 43 | expected_gauss_Si_O = np.load(os.path.join(data_path, 'gaussian_Si_O.npy')) 44 | gauss_Si_O = peak_fit.skew_gauss(test_r, 4.0, 1.624, 0.11, 0.0, 0.19974189041782536, 0.6) 45 | small_skew_gauss_Si_O = peak_fit.skew_gauss(test_r, 4.0, 1.624, 0.11, 0.001, 0.19974189041782536, 0.6) 46 | big_skew_gauss_Si_O = peak_fit.skew_gauss(test_r, 4.0, 1.624, 0.11, 0.001, 0.19974189041782536, 0.6) 47 | self.assertArrayEqual(gauss_Si_O, expected_gauss_Si_O) 48 | self.assertNotFloatArrayEqual(small_skew_gauss_Si_O, expected_gauss_Si_O) 49 | # Skew should not change area 50 | self.assertFloatEqual(simpson(gauss_Si_O, x=test_r), simpson(small_skew_gauss_Si_O, x=test_r)) 51 | self.assertFloatEqual(simpson(small_skew_gauss_Si_O, x=test_r), simpson(big_skew_gauss_Si_O, x=test_r)) 52 | # N_ab = c_b/w_ab * Area 53 | self.assertFloatEqual(0.6 * simpson(small_skew_gauss_Si_O, x=test_r)/0.19974189041782536, 4.0) 54 | 55 | -------------------------------------------------------------------------------- /LiquidDiffract/core/peak_fit.py: -------------------------------------------------------------------------------- 1 | # -*- coding: utf-8 -*- 2 | """ 3 | Objective and utility functions for peak fitting in LiquidDiffract 4 | """ 5 | __author__ = "Benedict J Heinen" 6 | __copyright__ = "Copyright 2021, Benedict J. Heinen" 7 | __email__ = "benedict.heinen@gmail.com" 8 | 9 | from math import sqrt, pi 10 | from functools import lru_cache 11 | import numpy as np 12 | from scipy.special import erf 13 | 14 | @lru_cache(maxsize=2) 15 | def cached_sqrt(root): 16 | '''Cache sqrt(2pi) and sqrt(2). Very minor speed boost''' 17 | if root == '2': 18 | return sqrt(2) 19 | elif root == '2pi': 20 | return sqrt(2*pi) 21 | else: 22 | return sqrt(float(root)) 23 | 24 | 25 | def skew_gauss(r, N_ab, r_ab, sigma_ab, xi_ab, W_ab, c_b): 26 | ''' 27 | Gaussian function with optional skew in terms of coordination 28 | number (N_ab), average bond length (r_ab), the distribution of 29 | interatomic distances (sigma_ab), and skew (xi_ab). 30 | 31 | Eq. 31 in Heinen & Drewitt, 2022 (LiquidDiffract paper) 32 | (also see e.g. Cormier, 2019, pg. 1053) 33 | 34 | Here SUM_ab of skew_gauss(r) is RDF(r) and not T(r) as in 35 | Eq. 31 of Heinen & Drewitt. Divide by r later to fit to T(r). 36 | 37 | Args: 38 | r - r-values to evaluate the function over (np array) 39 | N_ab* - Avg. coordination number for pair alpha-beta 40 | r_ab* - Avg. bond length for pair alpha-beta 41 | sigma_ab* - Bond length distribution 42 | xi_ab* - Skewness parameter (set to zero for pure gaussian) 43 | W_ab - X-ray pair correlation weighting for pair alpha-beta 44 | c_b - Atomic fraction of beta in composition 45 | 46 | *fitted parameter 47 | 48 | Returns: 49 | skew_gauss_r - skew_gauss(r) 50 | ''' 51 | r_diff = r - r_ab 52 | scaling_factor = (W_ab * N_ab) / (c_b * sigma_ab * cached_sqrt('2pi')) 53 | exp_term = np.exp(-r_diff**2/(2 * sigma_ab**2)) 54 | skew = 1 + erf(xi_ab * r_diff / (sigma_ab * cached_sqrt('2'))) 55 | skew_gauss_r = scaling_factor * exp_term * skew 56 | return skew_gauss_r 57 | 58 | 59 | def gauss_obj_func(params, r, data=None, **kwargs): 60 | ''' 61 | lmfit objective function to evaluate an arbitrary number of gaussian-type 62 | peaks (gauss_func(r)) against data 63 | 64 | Args: 65 | 66 | params - lmfit.Parameters() object containing values, bounds, and 67 | refinement options for parameters [N, r, s] for each peak 68 | 69 | r - r values to evaluate over 70 | 71 | data - f(r) values to fit model to (optional) 72 | if None: returns model, else: returns model - data 73 | 74 | kwargs - dict containing W_ab, and c_b for each peak, along with 75 | peak_list 76 | 77 | kwargs['peak_list'] must be a list of unique peak ids. These are used 78 | to determine corresponding params/kwargs for each peak. The naming 79 | convention for these is 'key'+str(peak_id). i.e. for peak id 0, params 80 | are N0, r0, s0, xi0, etc. kwargs are W0, c_b0, etc. 81 | 82 | Returns: 83 | 84 | model (if data == None) - sum of gaussian peaks evaluated over r 85 | 86 | residual (if data != None) - difference between model and data 87 | 88 | ''' 89 | # Unpack lmfit parameters into dictionary 90 | param_values = params.valuesdict() 91 | # Get list of uniqe peak indices 92 | peak_idx_list = kwargs['peak_idx_list'] 93 | # Initiate list to store each individual peak evaluated over r 94 | model = [] 95 | # Loop over peak_idx_list and evaluate gauss_func for each peak 96 | for peak_idx in peak_idx_list: 97 | # Get id string 98 | peak_idx_str = str(peak_idx) 99 | # Unpack args for clarity 100 | # (r,) N_ab, r_ab, sigma_ab, W_ab, c_b (, sqrt_2pi) 101 | N_ab = param_values['N'+peak_idx_str] 102 | r_ab = param_values['r'+peak_idx_str] 103 | s_ab = param_values['s'+peak_idx_str] 104 | xi_ab = param_values['xi'+peak_idx_str] 105 | W_ab = kwargs['W'+peak_idx_str] 106 | c_b = kwargs['c_b'+peak_idx_str] 107 | # r_ab and s_ab may be zero if lower-bounds are 0 108 | # Catch these cases here as otherwise resulting NaNs cause 109 | # lmfit to fail 110 | if r_ab == 0: 111 | r_ab += 1.e-6 112 | if s_ab == 0: 113 | s_ab += 1.e-6 114 | peak_model = skew_gauss(r, N_ab, r_ab, s_ab, xi_ab, W_ab, c_b) 115 | # Debugging 116 | if np.isnan(peak_model).any(): 117 | print('nans here (internal) in one of the gauss peaks!!') 118 | model.append(peak_model) 119 | # Convet to np.array 120 | model = np.asarray(model) 121 | # SUM gaussians = RDF(r) - divide gaussian by r to fit to T(r) 122 | if kwargs['active_func'] == 'tr': 123 | # Only divide where r!=0 124 | model = np.divide(model, r, out=np.zeros_like(model, dtype=np.float64), where=r!=0) 125 | # TODO - Convolve gaussian peak models with step function 126 | # Sum peaks 127 | model = np.sum(model, axis=0) 128 | 129 | if data is None: 130 | return model 131 | else: 132 | return model - data 133 | -------------------------------------------------------------------------------- /LiquidDiffract/scripts/brute.py: -------------------------------------------------------------------------------- 1 | #!/usr/bin/env python3 2 | # -*- coding: utf-8 -*- 3 | ''' 4 | This script computes the function X^2(n, rho). 5 | It does a simple brute force calculation of X^2 across the range of (n, rho), 6 | where n is the number of iterations in the Eggert procedure and rho is the 7 | density. 8 | 9 | ''' 10 | __author__ = 'Benedict J. Heinen' 11 | __copyright__ = 'Copyright 2019, Benedict J. Heinen' 12 | __license__ = 'GNU GPL v3' 13 | __email__ = 'benedict.heinen@gmail.com' 14 | 15 | 16 | import numpy as np 17 | import warnings 18 | warnings.filterwarnings('ignore') 19 | import matplotlib.pyplot as plt 20 | from scipy.interpolate import UnivariateSpline 21 | import LiquidDiffract.core.core as liquid 22 | from LiquidDiffract.core.data_utils import rebin_data 23 | import time 24 | 25 | def update_progress_bar(iteration_number, total_iterations, elapsed_time, estimated_total_time): 26 | ''' 27 | Prints a progress bar, with % completed and estimated time remaining, to the terminal. 28 | ''' 29 | percentage_done = 100 * (iteration_number / total_iterations) 30 | if iteration_number == total_iterations: 31 | percentage_done = 100 32 | percent_str = ('{0:.1f}').format(percentage_done) 33 | # Char length of progress bar = 50 34 | bar_length = 50 35 | fill_char = '█' 36 | fill_length = bar_length * iteration_number // total_iterations 37 | progress_bar_str = fill_char * fill_length + '-' * (bar_length - fill_length) 38 | eta = estimated_total_time - elapsed_time 39 | if eta < 60: 40 | eta_str = str(int(eta)) + 's' + ' '*12 41 | else: 42 | eta_str = time.strftime('%H:%M:%S', time.gmtime(eta)) 43 | if iteration_number == total_iterations: 44 | eta_str = '0s' 45 | if total_iterations == 1: 46 | return 47 | print('\rProgress: |%s| %s%% Complete | ETA: %s' % (progress_bar_str, percent_str, eta_str), end='\r') 48 | 49 | 50 | def brute_compute(brute_array, func_args, 51 | brute_iterations, start_time, estimated_total_time, 52 | slice_number = 0): 53 | ''' 54 | Brute force optimisation, computing CHI^2 at each value in 'brute_array'. 55 | Warning!: Uses recursion! 56 | This allows the function to be used for brute force calculations 57 | that include a 3rd variable - e.g. background scaling, or r_min. 58 | But watch out for python's recursion limit! 59 | ''' 60 | if np.shape(brute_array)[0] == 2: 61 | outer = brute_array[0] 62 | inner = brute_array[1] 63 | res = [] 64 | for slice_number, n_iter in enumerate(outer): 65 | func_args['n_iter'] = n_iter 66 | brute_slice = brute_compute(inner, func_args, brute_iterations, 67 | start_time, estimated_total_time, 68 | slice_number=slice_number) 69 | res.append(brute_slice) 70 | return np.asarray(res) 71 | else: 72 | pass 73 | func_args = tuple(func_args.values()) 74 | res = [] 75 | for iteration, rho in enumerate(brute_array): 76 | chi_sq = liquid.refinement_objfun(rho, *func_args) 77 | elapsed_time = time.time() - start_time 78 | iteration_num = (iteration + 1) + (len(brute_array)*slice_number) 79 | update_progress_bar(iteration_num, brute_iterations, elapsed_time, estimated_total_time) 80 | res.append(chi_sq) 81 | res = np.asarray(res) 82 | return res 83 | 84 | # Data Options 85 | data_file = 'example_data.dat' 86 | q_max = 11.8 87 | comp = {'Ga':(31,0,1)} 88 | dq = 0.02 89 | sq_form = 'faber-ziman' 90 | mod_func = None 91 | window_start = None 92 | r_min = 2.3 93 | fft_N = 12 94 | 95 | # Set the array of values to compute X^2 96 | brute_rho_array = np.arange(0.01, 0.08, 0.001) 97 | brute_eggert_iterations_array = np.arange(1, 50, 1) 98 | 99 | # Load data 100 | x, y = np.loadtxt(data_file, unpack=True) 101 | # rebin with set dq (steps of q values) 102 | x, y = rebin_data(x, y, dx=dq) 103 | # Cut data at Q_max 104 | x, y = x[np.where(x < q_max)], y[np.where(x < q_max)] 105 | 106 | func_args = {'Q_data': x, 'I_data': y, 'comp': comp, 107 | 'r_min': r_min, 'n_iter': int(np.mean(brute_eggert_iterations_array)), 108 | 'method': sq_form, 'mod_func': mod_func, 109 | 'window_start': window_start, 'fft_N': fft_N, 110 | 'opt_rho': 1, 'opt_bkg': 0} 111 | 112 | brute_array = np.array([brute_eggert_iterations_array, brute_rho_array], dtype=np.ndarray) 113 | brute_iterations = len(brute_rho_array) * len(brute_eggert_iterations_array) 114 | # Here we calculate the time to make 1 iteration 115 | t_start = time.time() 116 | brute_compute([1], func_args, 1, 1, 1, 1) 117 | t_end = time.time() 118 | iteration_time = t_end - t_start 119 | # Estimate total time to complete calculations in seconds 120 | estimated_total_time = (iteration_time * brute_iterations) 121 | start_time = time.time() 122 | # Calculate Chi^2 at all values of rho 123 | brute_res = brute_compute(brute_array, func_args, 124 | brute_iterations, start_time, estimated_total_time) 125 | 126 | brute_res = np.nan_to_num(brute_res) 127 | np.save('brute_res.npy', brute_res, allow_pickle=True) 128 | np.save('brute_rho.npy', brute_rho_array, allow_pickle=True) 129 | np.save('brute_niter.npy', brute_eggert_iterations_array, allow_pickle=True) 130 | 131 | fig1 = plt.figure() 132 | for i in range(len(brute_res)): 133 | plt.plot(brute_rho_array, brute_res[i], label=('n_iter = ' + str(brute_eggert_iterations_array[i]))) 134 | plt.legend() 135 | plt.xlabel(r'$\rho$') 136 | plt.ylabel(r'$\chi^2$') 137 | plt.show() 138 | #plt.savefig('fitting region spread.svg') 139 | 140 | map_x, map_y = np.meshgrid(brute_rho_array, brute_eggert_iterations_array) 141 | brute_res_normalised = [] 142 | for niter_slice in brute_res: 143 | brute_res_normalised.append(niter_slice/np.min(niter_slice)) 144 | brute_res_normalised = np.asarray(brute_res_normalised) 145 | 146 | log_map = np.log(brute_res_normalised) 147 | mask = np.where(log_map == 0) 148 | dbl_log_map = log_map 149 | dbl_log_map[mask] = 1e-12 150 | dbl_log_map = np.log(dbl_log_map) 151 | 152 | fig2 = plt.figure() 153 | opt_density = [] 154 | for index, niter in enumerate(brute_eggert_iterations_array): 155 | opt_density.append(brute_rho_array[np.where(dbl_log_map[index] == np.min(dbl_log_map[index]))][0]) 156 | opt_density = np.asarray(opt_density) 157 | plt.plot(brute_eggert_iterations_array, 1/opt_density) 158 | plt.xlabel('Number of iterations in refinement procedure') 159 | plt.ylabel(r'$\rho^{-1}$') 160 | plt.show() 161 | #plt.savefig('refined density vs n iterations.png', dpi=1200) 162 | 163 | 164 | fig3 = plt.figure() 165 | # Plot the minimum points 166 | cp = plt.contourf(map_x, map_y, dbl_log_map, 50) 167 | plt.title(r'Minimum $\chi^2$ values') 168 | plt.ylabel('No. iterations in refinement procedure') 169 | plt.xlabel(r'Refined $\rho_0$ $(atoms/\AA^3)$') 170 | plt.show() 171 | #plt.savefig('rho_vs_iterations', dpi=2400) 172 | 173 | # Calculate curvature at each Chi^2 minimum 174 | second_derivatives = [] 175 | for res in brute_res: 176 | rho_min = brute_rho_array[np.where(res == np.min(res))] 177 | spline = UnivariateSpline(brute_rho_array, res/1e6) 178 | second_derivatives.append(spline(rho_min)) 179 | second_derivatives = np.asarray(second_derivatives) 180 | 181 | # Plot d^2chi^2 / drho^2 vs n_iter 182 | fig4, ax1 = plt.subplots() 183 | ax1.plot(brute_eggert_iterations_array, second_derivatives) 184 | plt.title('Second derivative at $\chi^2$ minima vs No. of iterations') 185 | plt.xlabel('Number of iterations in refinement procedure') 186 | plt.ylabel(r'$\frac{d^2\chi^2}{d\rho^2}$ $at$ $\rho{}={}\rho_{min}$') 187 | ax2 = fig4.add_axes([0.35, 0.45, 0.3, 0.2]) 188 | ax2.plot(brute_eggert_iterations_array[3:17], second_derivatives[3:17]) 189 | plt.xticks(brute_eggert_iterations_array[3:17][::2]) 190 | plt.show() 191 | #plt.savefig('second_derivatives', dpi=2400) --------------------------------------------------------------------------------