Mercurial > repos > muon-spectroscopy-computational-project > larch_feff
changeset 1:8ee2cc3374fe draft
planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_feff commit 0f66842e802430e887d1c6cb7be1cc5436408fd2
| author | muon-spectroscopy-computational-project |
|---|---|
| date | Mon, 04 Mar 2024 11:43:32 +0000 |
| parents | edf7f8ccf4af |
| children | a6bd21767730 |
| files | larch_feff.py larch_feff.xml test-data/1627088.cif test-data/1627088_modified.cif test-data/1667441.cif test-data/AMS_Cu.cif test-data/[CSV_summary_of_1564889.cif].csv test-data/[CSV_summary_of_1627088.cif].csv test-data/[CSV_summary_of_1667441.cif].csv test-data/[CSV_summary_of_AMS_Cu.cif].csv test-data/[FEFF_input_of_1564889.cif].txt test-data/[FEFF_input_of_1627088.cif].txt test-data/[FEFF_input_of_1627088_modified.cif].txt test-data/[FEFF_input_of_1667441.cif].txt test-data/[FEFF_input_of_AMS_Cu.cif].txt |
| diffstat | 15 files changed, 1391 insertions(+), 89 deletions(-) [+] |
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--- a/larch_feff.py Tue Nov 14 15:35:09 2023 +0000 +++ b/larch_feff.py Mon Mar 04 11:43:32 2024 +0000 @@ -5,9 +5,10 @@ from pathlib import Path from larch.xafs.feffrunner import feff6l +from larch.xrd import cif2feff +from pymatgen.core import Species from pymatgen.io.cif import CifParser -from pymatgen.io.feff import Atoms, Header, Potential def get_path_labels(paths_file): @@ -48,54 +49,54 @@ crystal_f = Path(structure_file) feff_dir = "feff" feff_inp = "feff.inp" - header_inp = "header" - atoms_inp = "atoms" - potential_inp = "potential" path = Path(feff_dir, feff_inp) path.parent.mkdir(parents=True, exist_ok=True) if file_format["format"] == "cif": print(f"Parsing {crystal_f.name} and saving to {path}") + + # Parse the cif file here... but only so that we can extract the + # chemical symbols present in the crystal cif_parser = CifParser(crystal_f) structures = cif_parser.get_structures() length = len(structures) if length != 1: raise ValueError( - f"Execpted single structure in cif file but found {length}" + f"Expected single structure in cif file but found {length}" ) - try: - aborsbing_atom = int(file_format["absorbing_atom"]) - except ValueError: - # aborsbing_atom can be int or chemical symbol - aborsbing_atom = file_format["absorbing_atom"] - feff_header = Header(structures[0]) - potential = Potential(structures[0], aborsbing_atom) - atoms = Atoms(structures[0], aborsbing_atom, file_format["radius"]) - # if len(atoms.struct.sites) < len(potential.): + # cif2feffinp below will take the absorber to be a chemical symbol, + # while this tool should support integer site index or chemical symbol + # of site (string). Hence convert any integer input to the relevant + # chemical symbol string. + try: + absorbing_atom_int = int(file_format["absorbing_atom"]) + specie = structures[0][absorbing_atom_int].specie + if isinstance(specie, Species): + absorbing_atom = str(specie.element) + else: + absorbing_atom = str(specie) + except ValueError: + absorbing_atom = file_format["absorbing_atom"] - # print(atoms.as_dict()) - feff_header.write_file(header_inp) - potential.write_file(potential_inp) - atoms.write_file(atoms_inp) + # NOTE: Here the first site listed in the cif file with the species + # 'absorbing_atom' is selected as the absorbing atom. + # NOTE: This generates output for FEFF6 via the 'version8' flag + inp_data = cif2feff.cif2feffinp( + crystal_f, + absorber=absorbing_atom, + edge=None, + cluster_size=file_format["radius"], + absorber_site=1, + site_index=None, + extra_titles=None, + with_h=False, + version8=False, + ) with open(path, "w") as feff_inp_file: - with open(header_inp) as f: - header_text = f.read() - print(header_text) - feff_inp_file.write(header_text + "\n") - with open(potential_inp) as f: - potential_text = f.readlines() - print(*potential_text) - feff_inp_file.writelines(potential_text + ["\n"]) - with open(atoms_inp) as f: - atoms_text = f.readlines() - print(*atoms_text) - feff_inp_file.writelines(atoms_text + ["\n"]) - if len(atoms_text) <= len(potential_text): - print( - "WARNING: Every potential in the structure must be represented" - " by at least one atom, consider increasing the radius" - ) + feff_inp_file.write(inp_data + "\n") + print(inp_data + "\n") + else: print(f"Copying {crystal_f.name} to {path}") shutil.copy(crystal_f, path)
--- a/larch_feff.xml Tue Nov 14 15:35:09 2023 +0000 +++ b/larch_feff.xml Mon Mar 04 11:43:32 2024 +0000 @@ -2,7 +2,7 @@ <description>generate FEFF paths from XAFS data</description> <macros> <!-- version of underlying tool (PEP 440) --> - <token name="@TOOL_VERSION@">0.9.71</token> + <token name="@TOOL_VERSION@">0.9.74</token> <!-- version of this tool wrapper (integer) --> <token name="@WRAPPER_VERSION@">0</token> <!-- citation should be updated with every underlying tool version --> @@ -51,7 +51,7 @@ </data> </outputs> <tests> - <!-- Test FEFF input --> + <!-- 1: Test FEFF input --> <test expect_num_outputs="2"> <conditional name="format"> <param name="format" value="feff"/> @@ -64,7 +64,7 @@ </assert_contents> </output> </test> - <!-- Test CIF input --> + <!-- 2: Test CIF input FeS2 --> <test expect_num_outputs="3"> <conditional name="format"> <param name="format" value="cif"/> @@ -74,11 +74,151 @@ <output name="out_csv" file="[CSV_summary_of_1564889.cif].csv"/> <output name="out_dir"> <assert_contents> - <has_size value="85700" delta="100"/> + <has_size value="88900" delta="100"/> + </assert_contents> + </output> + </test> + <!-- 3: Test CIF input FeS2 string species --> + <test expect_num_outputs="3"> + <conditional name="format"> + <param name="format" value="cif"/> + <param name="structure_file" value="1564889.cif"/> + <param name="absorbing_atom" value="Fe"/> + </conditional> + <output name="feff_inp" file="[FEFF_input_of_1564889.cif].txt"/> + <output name="out_csv" file="[CSV_summary_of_1564889.cif].csv"/> + <output name="out_dir"> + <assert_contents> + <has_size value="88900" delta="100"/> + </assert_contents> + </output> + </test> + <!-- 4: Test CIF input Pd --> + <test expect_num_outputs="3"> + <conditional name="format"> + <param name="format" value="cif"/> + <param name="structure_file" value="1627088.cif"/> + <param name="radius" value="5.0"/> + </conditional> + <output name="feff_inp" file="[FEFF_input_of_1627088.cif].txt"/> + <output name="out_csv" file="[CSV_summary_of_1627088.cif].csv"/> + <output name="out_dir"> + <assert_contents> + <has_size value="62500" delta="100"/> + </assert_contents> + </output> + </test> + <!-- 5: Test CIF input Pd string species --> + <test expect_num_outputs="3"> + <conditional name="format"> + <param name="format" value="cif"/> + <param name="structure_file" value="1627088.cif"/> + <param name="absorbing_atom" value="Pd"/> + <param name="radius" value="5.0"/> + </conditional> + <output name="feff_inp" file="[FEFF_input_of_1627088.cif].txt"/> + <output name="out_csv" file="[CSV_summary_of_1627088.cif].csv"/> + <output name="out_dir"> + <assert_contents> + <has_size value="62500" delta="100"/> + </assert_contents> + </output> + </test> + <!-- 6: Test CIF input Pd modified --> + <test expect_num_outputs="3"> + <conditional name="format"> + <param name="format" value="cif"/> + <param name="structure_file" value="1627088_modified.cif"/> + <param name="radius" value="5.0"/> + </conditional> + <output name="feff_inp" file="[FEFF_input_of_1627088_modified.cif].txt"/> + <output name="out_csv" file="[CSV_summary_of_1627088.cif].csv"/> + <output name="out_dir"> + <assert_contents> + <has_size value="62500" delta="100"/> </assert_contents> </output> </test> - <!-- Test CIF input failure with low radius --> + <!-- 7: Test CIF input Pd modified string species --> + <test expect_num_outputs="3"> + <conditional name="format"> + <param name="format" value="cif"/> + <param name="structure_file" value="1627088_modified.cif"/> + <param name="absorbing_atom" value="Pd"/> + <param name="radius" value="5.0"/> + </conditional> + <output name="feff_inp" file="[FEFF_input_of_1627088_modified.cif].txt"/> + <output name="out_csv" file="[CSV_summary_of_1627088.cif].csv"/> + <output name="out_dir"> + <assert_contents> + <has_size value="62500" delta="100"/> + </assert_contents> + </output> + </test> + <!-- 8: Test CIF input LaMnO3 --> + <test expect_num_outputs="3"> + <conditional name="format"> + <param name="format" value="cif"/> + <param name="structure_file" value="1667441.cif"/> + <param name="absorbing_atom" value="1"/> + <param name="radius" value="5.0"/> + </conditional> + <output name="feff_inp" file="[FEFF_input_of_1667441.cif].txt"/> + <output name="out_csv" file="[CSV_summary_of_1667441.cif].csv"/> + <output name="out_dir"> + <assert_contents> + <has_size value="142700" delta="100"/> + </assert_contents> + </output> + </test> + <!-- 9: Test CIF input LaMnO3 string species --> + <test expect_num_outputs="3"> + <conditional name="format"> + <param name="format" value="cif"/> + <param name="structure_file" value="1667441.cif"/> + <param name="absorbing_atom" value="Mn"/> + <param name="radius" value="5.0"/> + </conditional> + <output name="feff_inp" file="[FEFF_input_of_1667441.cif].txt"/> + <output name="out_csv" file="[CSV_summary_of_1667441.cif].csv"/> + <output name="out_dir"> + <assert_contents> + <has_size value="142700" delta="100"/> + </assert_contents> + </output> + </test> + <!-- 10: Test CIF input Cu --> + <test expect_num_outputs="3"> + <conditional name="format"> + <param name="format" value="cif"/> + <param name="structure_file" value="AMS_Cu.cif"/> + <param name="radius" value="5.0"/> + </conditional> + <output name="feff_inp" file="[FEFF_input_of_AMS_Cu.cif].txt"/> + <output name="out_csv" file="[CSV_summary_of_AMS_Cu.cif].csv"/> + <output name="out_dir"> + <assert_contents> + <has_size value="64300" delta="100"/> + </assert_contents> + </output> + </test> + <!-- 11: Test CIF input Cu string species --> + <test expect_num_outputs="3"> + <conditional name="format"> + <param name="format" value="cif"/> + <param name="structure_file" value="AMS_Cu.cif"/> + <param name="absorbing_atom" value="Cu"/> + <param name="radius" value="5.0"/> + </conditional> + <output name="feff_inp" file="[FEFF_input_of_AMS_Cu.cif].txt"/> + <output name="out_csv" file="[CSV_summary_of_AMS_Cu.cif].csv"/> + <output name="out_dir"> + <assert_contents> + <has_size value="64300" delta="100"/> + </assert_contents> + </output> + </test> + <!-- 12: Test CIF input failure with low radius --> <test expect_failure="true"> <conditional name="format"> <param name="format" value="cif"/>
--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/1627088.cif Mon Mar 04 11:43:32 2024 +0000 @@ -0,0 +1,256 @@ +####################################################################### +# +# This file contains crystal structure data downloaded from the +# Cambridge Structural Database (CSD) hosted by the Cambridge +# Crystallographic Data Centre (CCDC) in cooperation with FIZ Karlsruhe. +# +# Please note that these data are only for research purposes or private use. +# For detailed information please see under Terms & Conditions. +# Full information about CCDC and FIZ Karlsruhe data access policies and +# citation guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 +# +# Audit and citation data items may have been added by FIZ Karlsruhe. +# Please retain this information to preserve the provenance of +# this file and to allow appropriate attribution of the data. +# +####################################################################### + +data_64918-ICSD +_database_code_depnum_ccdc_archive 'CCDC 1627088' +loop_ +_citation_id +_citation_doi +_citation_year +1 10.1103/PhysRev.17.571 1921 +_audit_update_record +; +2022-01-11 deposited with the CCDC. 2024-01-29 downloaded from the CCDC. +; +_database_code_ICSD 64918 +_audit_creation_date 1998-06-26 +_chemical_name_common Palladium +_chemical_formula_structural Pd +_chemical_formula_sum Pd1 +_chemical_name_structure_type fcc(ccp)#Cu +_exptl_crystal_density_diffrn 11.46 +_cell_length_a 3.95 +_cell_length_b 3.95 +_cell_length_c 3.95 +_cell_angle_alpha 90. +_cell_angle_beta 90. +_cell_angle_gamma 90. +_cell_volume 61.62 +_cell_formula_units_Z 4 +_space_group_name_H-M_alt 'F m -3 m' +_space_group_IT_number 225 +loop_ +_space_group_symop_id +_space_group_symop_operation_xyz +1 'z, y, -x' +2 'y, x, -z' +3 'x, z, -y' +4 'z, x, -y' +5 'y, z, -x' +6 'x, y, -z' +7 'z, -y, x' +8 'y, -x, z' +9 'x, -z, y' +10 'z, -x, y' +11 'y, -z, x' +12 'x, -y, z' +13 '-z, y, x' +14 '-y, x, z' +15 '-x, z, y' +16 '-z, x, y' +17 '-y, z, x' +18 '-x, y, z' +19 '-z, -y, -x' +20 '-y, -x, -z' +21 '-x, -z, -y' +22 '-z, -x, -y' +23 '-y, -z, -x' +24 '-x, -y, -z' +25 '-z, -y, x' +26 '-y, -x, z' +27 '-x, -z, y' +28 '-z, -x, y' +29 '-y, -z, x' +30 '-x, -y, z' +31 '-z, y, -x' +32 '-y, x, -z' +33 '-x, z, -y' +34 '-z, x, -y' +35 '-y, z, -x' +36 '-x, y, -z' +37 'z, -y, -x' +38 'y, -x, -z' +39 'x, -z, -y' +40 'z, -x, -y' +41 'y, -z, -x' +42 'x, -y, -z' +43 'z, y, x' +44 'y, x, z' +45 'x, z, y' +46 'z, x, y' +47 'y, z, x' +48 'x, y, z' +49 'z, y+1/2, -x+1/2' +50 'y, x+1/2, -z+1/2' +51 'x, z+1/2, -y+1/2' +52 'z, x+1/2, -y+1/2' +53 'y, z+1/2, -x+1/2' +54 'x, y+1/2, -z+1/2' +55 'z, -y+1/2, x+1/2' +56 'y, -x+1/2, z+1/2' +57 'x, -z+1/2, y+1/2' +58 'z, -x+1/2, y+1/2' +59 'y, -z+1/2, x+1/2' +60 'x, -y+1/2, z+1/2' +61 '-z, y+1/2, x+1/2' +62 '-y, x+1/2, z+1/2' +63 '-x, z+1/2, y+1/2' +64 '-z, x+1/2, y+1/2' +65 '-y, z+1/2, x+1/2' +66 '-x, y+1/2, z+1/2' +67 '-z, -y+1/2, -x+1/2' +68 '-y, -x+1/2, -z+1/2' +69 '-x, -z+1/2, -y+1/2' +70 '-z, -x+1/2, -y+1/2' +71 '-y, -z+1/2, -x+1/2' +72 '-x, -y+1/2, -z+1/2' +73 '-z, -y+1/2, x+1/2' +74 '-y, -x+1/2, z+1/2' +75 '-x, -z+1/2, y+1/2' +76 '-z, -x+1/2, y+1/2' +77 '-y, -z+1/2, x+1/2' +78 '-x, -y+1/2, z+1/2' +79 '-z, y+1/2, -x+1/2' +80 '-y, x+1/2, -z+1/2' +81 '-x, z+1/2, -y+1/2' +82 '-z, x+1/2, -y+1/2' +83 '-y, z+1/2, -x+1/2' +84 '-x, y+1/2, -z+1/2' +85 'z, -y+1/2, -x+1/2' +86 'y, -x+1/2, -z+1/2' +87 'x, -z+1/2, -y+1/2' +88 'z, -x+1/2, -y+1/2' +89 'y, -z+1/2, -x+1/2' +90 'x, -y+1/2, -z+1/2' +91 'z, y+1/2, x+1/2' +92 'y, x+1/2, z+1/2' +93 'x, z+1/2, y+1/2' +94 'z, x+1/2, y+1/2' +95 'y, z+1/2, x+1/2' +96 'x, y+1/2, z+1/2' +97 'z+1/2, y, -x+1/2' +98 'y+1/2, x, -z+1/2' +99 'x+1/2, z, -y+1/2' +100 'z+1/2, x, -y+1/2' +101 'y+1/2, z, -x+1/2' +102 'x+1/2, y, -z+1/2' +103 'z+1/2, -y, x+1/2' +104 'y+1/2, -x, z+1/2' +105 'x+1/2, -z, y+1/2' +106 'z+1/2, -x, y+1/2' +107 'y+1/2, -z, x+1/2' +108 'x+1/2, -y, z+1/2' +109 '-z+1/2, y, x+1/2' +110 '-y+1/2, x, z+1/2' +111 '-x+1/2, z, y+1/2' +112 '-z+1/2, x, y+1/2' +113 '-y+1/2, z, x+1/2' +114 '-x+1/2, y, z+1/2' +115 '-z+1/2, -y, -x+1/2' +116 '-y+1/2, -x, -z+1/2' +117 '-x+1/2, -z, -y+1/2' +118 '-z+1/2, -x, -y+1/2' +119 '-y+1/2, -z, -x+1/2' +120 '-x+1/2, -y, -z+1/2' +121 '-z+1/2, -y, x+1/2' +122 '-y+1/2, -x, z+1/2' +123 '-x+1/2, -z, y+1/2' +124 '-z+1/2, -x, y+1/2' +125 '-y+1/2, -z, x+1/2' +126 '-x+1/2, -y, z+1/2' +127 '-z+1/2, y, -x+1/2' +128 '-y+1/2, x, -z+1/2' +129 '-x+1/2, z, -y+1/2' +130 '-z+1/2, x, -y+1/2' +131 '-y+1/2, z, -x+1/2' +132 '-x+1/2, y, -z+1/2' +133 'z+1/2, -y, -x+1/2' +134 'y+1/2, -x, -z+1/2' +135 'x+1/2, -z, -y+1/2' +136 'z+1/2, -x, -y+1/2' +137 'y+1/2, -z, -x+1/2' +138 'x+1/2, -y, -z+1/2' +139 'z+1/2, y, x+1/2' +140 'y+1/2, x, z+1/2' +141 'x+1/2, z, y+1/2' +142 'z+1/2, x, y+1/2' +143 'y+1/2, z, x+1/2' +144 'x+1/2, y, z+1/2' +145 'z+1/2, y+1/2, -x' +146 'y+1/2, x+1/2, -z' +147 'x+1/2, z+1/2, -y' +148 'z+1/2, x+1/2, -y' +149 'y+1/2, z+1/2, -x' +150 'x+1/2, y+1/2, -z' +151 'z+1/2, -y+1/2, x' +152 'y+1/2, -x+1/2, z' +153 'x+1/2, -z+1/2, y' +154 'z+1/2, -x+1/2, y' +155 'y+1/2, -z+1/2, x' +156 'x+1/2, -y+1/2, z' +157 '-z+1/2, y+1/2, x' +158 '-y+1/2, x+1/2, z' +159 '-x+1/2, z+1/2, y' +160 '-z+1/2, x+1/2, y' +161 '-y+1/2, z+1/2, x' +162 '-x+1/2, y+1/2, z' +163 '-z+1/2, -y+1/2, -x' +164 '-y+1/2, -x+1/2, -z' +165 '-x+1/2, -z+1/2, -y' +166 '-z+1/2, -x+1/2, -y' +167 '-y+1/2, -z+1/2, -x' +168 '-x+1/2, -y+1/2, -z' +169 '-z+1/2, -y+1/2, x' +170 '-y+1/2, -x+1/2, z' +171 '-x+1/2, -z+1/2, y' +172 '-z+1/2, -x+1/2, y' +173 '-y+1/2, -z+1/2, x' +174 '-x+1/2, -y+1/2, z' +175 '-z+1/2, y+1/2, -x' +176 '-y+1/2, x+1/2, -z' +177 '-x+1/2, z+1/2, -y' +178 '-z+1/2, x+1/2, -y' +179 '-y+1/2, z+1/2, -x' +180 '-x+1/2, y+1/2, -z' +181 'z+1/2, -y+1/2, -x' +182 'y+1/2, -x+1/2, -z' +183 'x+1/2, -z+1/2, -y' +184 'z+1/2, -x+1/2, -y' +185 'y+1/2, -z+1/2, -x' +186 'x+1/2, -y+1/2, -z' +187 'z+1/2, y+1/2, x' +188 'y+1/2, x+1/2, z' +189 'x+1/2, z+1/2, y' +190 'z+1/2, x+1/2, y' +191 'y+1/2, z+1/2, x' +192 'x+1/2, y+1/2, z' +loop_ +_atom_type_symbol +_atom_type_oxidation_number +Pd0+ 0 +loop_ +_atom_site_label +_atom_site_type_symbol +_atom_site_symmetry_multiplicity +_atom_site_Wyckoff_symbol +_atom_site_fract_x +_atom_site_fract_y +_atom_site_fract_z +_atom_site_B_iso_or_equiv +_atom_site_occupancy +Pd1 Pd0+ 4 a 0 0 0 . 1. +#End of TTdata_64918-ICSD
--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/1627088_modified.cif Mon Mar 04 11:43:32 2024 +0000 @@ -0,0 +1,255 @@ +####################################################################### +# +# This file contains crystal structure data downloaded from the +# Cambridge Structural Database (CSD) hosted by the Cambridge +# Crystallographic Data Centre (CCDC) in cooperation with FIZ Karlsruhe. +# +# Please note that these data are only for research purposes or private use. +# For detailed information please see under Terms & Conditions. +# Full information about CCDC and FIZ Karlsruhe data access policies and +# citation guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 +# +# Audit and citation data items may have been added by FIZ Karlsruhe. +# Please retain this information to preserve the provenance of +# this file and to allow appropriate attribution of the data. +# +####################################################################### + +data_64918-ICSD +_database_code_depnum_ccdc_archive 'CCDC 1627088' +loop_ +_citation_id +_citation_doi +_citation_year +1 10.1103/PhysRev.17.571 1921 +_audit_update_record +; +2022-01-11 deposited with the CCDC. 2024-01-29 downloaded from the CCDC. +; +_database_code_ICSD 64918 +_audit_creation_date 1998-06-26 +_chemical_name_common Palladium +_chemical_formula_structural Pd +_chemical_formula_sum Pd1 +_chemical_name_structure_type fcc(ccp)#Cu +_exptl_crystal_density_diffrn 11.46 +_cell_length_a 3.95 +_cell_length_b 3.95 +_cell_length_c 3.95 +_cell_angle_alpha 90. +_cell_angle_beta 90. +_cell_angle_gamma 90. +_cell_volume 61.62 +_cell_formula_units_Z 4 +_space_group_name_H-M_alt 'F m -3 m' +_space_group_IT_number 225 +loop_ +_space_group_symop_id +_space_group_symop_operation_xyz +1 'z, y, -x' +2 'y, x, -z' +3 'x, z, -y' +4 'z, x, -y' +5 'y, z, -x' +6 'x, y, -z' +7 'z, -y, x' +8 'y, -x, z' +9 'x, -z, y' +10 'z, -x, y' +11 'y, -z, x' +12 'x, -y, z' +13 '-z, y, x' +14 '-y, x, z' +15 '-x, z, y' +16 '-z, x, y' +17 '-y, z, x' +18 '-x, y, z' +19 '-z, -y, -x' +20 '-y, -x, -z' +21 '-x, -z, -y' +22 '-z, -x, -y' +23 '-y, -z, -x' +24 '-x, -y, -z' +25 '-z, -y, x' +26 '-y, -x, z' +27 '-x, -z, y' +28 '-z, -x, y' +29 '-y, -z, x' +30 '-x, -y, z' +31 '-z, y, -x' +32 '-y, x, -z' +33 '-x, z, -y' +34 '-z, x, -y' +35 '-y, z, -x' +36 '-x, y, -z' +37 'z, -y, -x' +38 'y, -x, -z' +39 'x, -z, -y' +40 'z, -x, -y' +41 'y, -z, -x' +42 'x, -y, -z' +43 'z, y, x' +44 'y, x, z' +45 'x, z, y' +46 'z, x, y' +47 'y, z, x' +48 'x, y, z' +49 'z, y+1/2, -x+1/2' +50 'y, x+1/2, -z+1/2' +51 'x, z+1/2, -y+1/2' +52 'z, x+1/2, -y+1/2' +53 'y, z+1/2, -x+1/2' +54 'x, y+1/2, -z+1/2' +55 'z, -y+1/2, x+1/2' +56 'y, -x+1/2, z+1/2' +57 'x, -z+1/2, y+1/2' +58 'z, -x+1/2, y+1/2' +59 'y, -z+1/2, x+1/2' +60 'x, -y+1/2, z+1/2' +61 '-z, y+1/2, x+1/2' +62 '-y, x+1/2, z+1/2' +63 '-x, z+1/2, y+1/2' +64 '-z, x+1/2, y+1/2' +65 '-y, z+1/2, x+1/2' +66 '-x, y+1/2, z+1/2' +67 '-z, -y+1/2, -x+1/2' +68 '-y, -x+1/2, -z+1/2' +69 '-x, -z+1/2, -y+1/2' +70 '-z, -x+1/2, -y+1/2' +71 '-y, -z+1/2, -x+1/2' +72 '-x, -y+1/2, -z+1/2' +73 '-z, -y+1/2, x+1/2' +74 '-y, -x+1/2, z+1/2' +75 '-x, -z+1/2, y+1/2' +76 '-z, -x+1/2, y+1/2' +77 '-y, -z+1/2, x+1/2' +78 '-x, -y+1/2, z+1/2' +79 '-z, y+1/2, -x+1/2' +80 '-y, x+1/2, -z+1/2' +81 '-x, z+1/2, -y+1/2' +82 '-z, x+1/2, -y+1/2' +83 '-y, z+1/2, -x+1/2' +84 '-x, y+1/2, -z+1/2' +85 'z, -y+1/2, -x+1/2' +86 'y, -x+1/2, -z+1/2' +87 'x, -z+1/2, -y+1/2' +88 'z, -x+1/2, -y+1/2' +89 'y, -z+1/2, -x+1/2' +90 'x, -y+1/2, -z+1/2' +91 'z, y+1/2, x+1/2' +92 'y, x+1/2, z+1/2' +93 'x, z+1/2, y+1/2' +94 'z, x+1/2, y+1/2' +95 'y, z+1/2, x+1/2' +96 'x, y+1/2, z+1/2' +97 'z+1/2, y, -x+1/2' +98 'y+1/2, x, -z+1/2' +99 'x+1/2, z, -y+1/2' +100 'z+1/2, x, -y+1/2' +101 'y+1/2, z, -x+1/2' +102 'x+1/2, y, -z+1/2' +103 'z+1/2, -y, x+1/2' +104 'y+1/2, -x, z+1/2' +105 'x+1/2, -z, y+1/2' +106 'z+1/2, -x, y+1/2' +107 'y+1/2, -z, x+1/2' +108 'x+1/2, -y, z+1/2' +109 '-z+1/2, y, x+1/2' +110 '-y+1/2, x, z+1/2' +111 '-x+1/2, z, y+1/2' +112 '-z+1/2, x, y+1/2' +113 '-y+1/2, z, x+1/2' +114 '-x+1/2, y, z+1/2' +115 '-z+1/2, -y, -x+1/2' +116 '-y+1/2, -x, -z+1/2' +117 '-x+1/2, -z, -y+1/2' +118 '-z+1/2, -x, -y+1/2' +119 '-y+1/2, -z, -x+1/2' +120 '-x+1/2, -y, -z+1/2' +121 '-z+1/2, -y, x+1/2' +122 '-y+1/2, -x, z+1/2' +123 '-x+1/2, -z, y+1/2' +124 '-z+1/2, -x, y+1/2' +125 '-y+1/2, -z, x+1/2' +126 '-x+1/2, -y, z+1/2' +127 '-z+1/2, y, -x+1/2' +128 '-y+1/2, x, -z+1/2' +129 '-x+1/2, z, -y+1/2' +130 '-z+1/2, x, -y+1/2' +131 '-y+1/2, z, -x+1/2' +132 '-x+1/2, y, -z+1/2' +133 'z+1/2, -y, -x+1/2' +134 'y+1/2, -x, -z+1/2' +135 'x+1/2, -z, -y+1/2' +136 'z+1/2, -x, -y+1/2' +137 'y+1/2, -z, -x+1/2' +138 'x+1/2, -y, -z+1/2' +139 'z+1/2, y, x+1/2' +140 'y+1/2, x, z+1/2' +141 'x+1/2, z, y+1/2' +142 'z+1/2, x, y+1/2' +143 'y+1/2, z, x+1/2' +144 'x+1/2, y, z+1/2' +145 'z+1/2, y+1/2, -x' +146 'y+1/2, x+1/2, -z' +147 'x+1/2, z+1/2, -y' +148 'z+1/2, x+1/2, -y' +149 'y+1/2, z+1/2, -x' +150 'x+1/2, y+1/2, -z' +151 'z+1/2, -y+1/2, x' +152 'y+1/2, -x+1/2, z' +153 'x+1/2, -z+1/2, y' +154 'z+1/2, -x+1/2, y' +155 'y+1/2, -z+1/2, x' +156 'x+1/2, -y+1/2, z' +157 '-z+1/2, y+1/2, x' +158 '-y+1/2, x+1/2, z' +159 '-x+1/2, z+1/2, y' +160 '-z+1/2, x+1/2, y' +161 '-y+1/2, z+1/2, x' +162 '-x+1/2, y+1/2, z' +163 '-z+1/2, -y+1/2, -x' +164 '-y+1/2, -x+1/2, -z' +165 '-x+1/2, -z+1/2, -y' +166 '-z+1/2, -x+1/2, -y' +167 '-y+1/2, -z+1/2, -x' +168 '-x+1/2, -y+1/2, -z' +169 '-z+1/2, -y+1/2, x' +170 '-y+1/2, -x+1/2, z' +171 '-x+1/2, -z+1/2, y' +172 '-z+1/2, -x+1/2, y' +173 '-y+1/2, -z+1/2, x' +174 '-x+1/2, -y+1/2, z' +175 '-z+1/2, y+1/2, -x' +176 '-y+1/2, x+1/2, -z' +177 '-x+1/2, z+1/2, -y' +178 '-z+1/2, x+1/2, -y' +179 '-y+1/2, z+1/2, -x' +180 '-x+1/2, y+1/2, -z' +181 'z+1/2, -y+1/2, -x' +182 'y+1/2, -x+1/2, -z' +183 'x+1/2, -z+1/2, -y' +184 'z+1/2, -x+1/2, -y' +185 'y+1/2, -z+1/2, -x' +186 'x+1/2, -y+1/2, -z' +187 'z+1/2, y+1/2, x' +188 'y+1/2, x+1/2, z' +189 'x+1/2, z+1/2, y' +190 'z+1/2, x+1/2, y' +191 'y+1/2, z+1/2, x' +192 'x+1/2, y+1/2, z' +loop_ +_atom_type_symbol +Pd +loop_ +_atom_site_label +_atom_site_type_symbol +_atom_site_symmetry_multiplicity +_atom_site_Wyckoff_symbol +_atom_site_fract_x +_atom_site_fract_y +_atom_site_fract_z +_atom_site_B_iso_or_equiv +_atom_site_occupancy +Pd1 Pd 4 a 0 0 0 . 1. +#End of TTdata_64918-ICSD
--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/1667441.cif Mon Mar 04 11:43:32 2024 +0000 @@ -0,0 +1,68 @@ +####################################################################### +# +# This file contains crystal structure data downloaded from the +# Cambridge Structural Database (CSD) hosted by the Cambridge +# Crystallographic Data Centre (CCDC) in cooperation with FIZ Karlsruhe. +# +# Please note that these data are only for research purposes or private use. +# For detailed information please see under Terms & Conditions. +# Full information about CCDC and FIZ Karlsruhe data access policies and +# citation guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 +# +# Audit and citation data items may have been added by FIZ Karlsruhe. +# Please retain this information to preserve the provenance of +# this file and to allow appropriate attribution of the data. +# +####################################################################### + +data_150259-ICSD +_database_code_depnum_ccdc_archive 'CCDC 1667441' +loop_ +_citation_id +_citation_doi +_citation_year +1 10.1006/jssc.2001.9440 2002 +_audit_update_record +; +2018-02-27 deposited with the CCDC. 2024-02-15 downloaded from the CCDC. +; +_database_code_ICSD 150259 +_chemical_name_systematic 'Lanthanum Manganate' +_chemical_formula_sum 'La1 Mn1 O3' +_cell_length_a 5.486 +_cell_length_b 7.761 +_cell_length_c 5.487 +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 90.01 +_cell_volume 233.62 +_cell_formula_units_Z 4 +_symmetry_space_group_name_H-M 'I 1 1 2/b' +_symmetry_Int_Tables_number 15 +_symmetry_cell_setting monoclinic +_refine_ls_R_factor_all 0.03 +loop_ +_symmetry_equiv_pos_site_id +_symmetry_equiv_pos_as_xyz +1 '-x, -y+1/2, z' +2 'x, y+1/2, -z' +3 '-x, -y, -z' +4 'x, y, z' +5 '-x+1/2, -y, z+1/2' +6 'x+1/2, y, -z+1/2' +7 '-x+1/2, -y+1/2, -z+1/2' +8 'x+1/2, y+1/2, z+1/2' +loop_ +_atom_site_label +_atom_site_type_symbol +_atom_site_fract_x +_atom_site_fract_y +_atom_site_fract_z +La1 La3+ 0 0.25 0.5052 +Mn1 Mn3+ 0 0 0 +O1 O2- 0 0.25 0.0015 +O2 O2- 0.2682 0.0015 0.2427 + +#End of data_150259-ICSD + +
--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/AMS_Cu.cif Mon Mar 04 11:43:32 2024 +0000 @@ -0,0 +1,227 @@ +data_global +_chemical_name_mineral 'Copper' +loop_ +_publ_author_name +'Wyckoff R W G' +_journal_name_full 'Crystal Structures' +_journal_volume 1 +_journal_year 1963 +_journal_page_first 7 +_journal_page_last 83 +_publ_section_title +; + Second edition. Interscience Publishers, New York, New York + Cubic closest packed, ccp, structure +; +_database_code_amcsd 0011145 +_chemical_formula_sum 'Cu' +_cell_length_a 3.61496 +_cell_length_b 3.61496 +_cell_length_c 3.61496 +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 90 +_cell_volume 47.240 +_exptl_crystal_density_diffrn 8.935 +_symmetry_space_group_name_H-M 'F m 3 m' +loop_ +_space_group_symop_operation_xyz + 'x,y,z' + 'x,1/2+y,1/2+z' + '1/2+x,y,1/2+z' + '1/2+x,1/2+y,z' + 'z,-x,y' + 'z,1/2-x,1/2+y' + '1/2+z,-x,1/2+y' + '1/2+z,1/2-x,y' + '-y,z,-x' + '-y,1/2+z,1/2-x' + '1/2-y,z,1/2-x' + '1/2-y,1/2+z,-x' + 'x,-y,z' + 'x,1/2-y,1/2+z' + '1/2+x,-y,1/2+z' + '1/2+x,1/2-y,z' + '-z,x,-y' + '-z,1/2+x,1/2-y' + '1/2-z,x,1/2-y' + '1/2-z,1/2+x,-y' + 'y,-z,x' + 'y,1/2-z,1/2+x' + '1/2+y,-z,1/2+x' + '1/2+y,1/2-z,x' + '-x,y,-z' + '-x,1/2+y,1/2-z' + '1/2-x,y,1/2-z' + '1/2-x,1/2+y,-z' + 'x,-z,-y' + 'x,1/2-z,1/2-y' + '1/2+x,-z,1/2-y' + '1/2+x,1/2-z,-y' + '-z,y,x' + '-z,1/2+y,1/2+x' + '1/2-z,y,1/2+x' + '1/2-z,1/2+y,x' + 'y,-x,-z' + 'y,1/2-x,1/2-z' + '1/2+y,-x,1/2-z' + '1/2+y,1/2-x,-z' + '-x,z,y' + '-x,1/2+z,1/2+y' + '1/2-x,z,1/2+y' + '1/2-x,1/2+z,y' + 'z,-y,-x' + 'z,1/2-y,1/2-x' + '1/2+z,-y,1/2-x' + '1/2+z,1/2-y,-x' + '-y,x,z' + '-y,1/2+x,1/2+z' + '1/2-y,x,1/2+z' + '1/2-y,1/2+x,z' + 'x,z,y' + 'x,1/2+z,1/2+y' + '1/2+x,z,1/2+y' + '1/2+x,1/2+z,y' + '-z,-y,-x' + '-z,1/2-y,1/2-x' + '1/2-z,-y,1/2-x' + '1/2-z,1/2-y,-x' + 'y,x,z' + 'y,1/2+x,1/2+z' + '1/2+y,x,1/2+z' + '1/2+y,1/2+x,z' + '-x,-z,-y' + '-x,1/2-z,1/2-y' + '1/2-x,-z,1/2-y' + '1/2-x,1/2-z,-y' + 'z,y,x' + 'z,1/2+y,1/2+x' + '1/2+z,y,1/2+x' + '1/2+z,1/2+y,x' + '-y,-x,-z' + '-y,1/2-x,1/2-z' + '1/2-y,-x,1/2-z' + '1/2-y,1/2-x,-z' + 'z,x,-y' + 'z,1/2+x,1/2-y' + '1/2+z,x,1/2-y' + '1/2+z,1/2+x,-y' + '-y,-z,x' + '-y,1/2-z,1/2+x' + '1/2-y,-z,1/2+x' + '1/2-y,1/2-z,x' + 'x,y,-z' + 'x,1/2+y,1/2-z' + '1/2+x,y,1/2-z' + '1/2+x,1/2+y,-z' + '-z,-x,y' + '-z,1/2-x,1/2+y' + '1/2-z,-x,1/2+y' + '1/2-z,1/2-x,y' + 'y,z,-x' + 'y,1/2+z,1/2-x' + '1/2+y,z,1/2-x' + '1/2+y,1/2+z,-x' + '-x,-y,z' + '-x,1/2-y,1/2+z' + '1/2-x,-y,1/2+z' + '1/2-x,1/2-y,z' + '-z,x,y' + '-z,1/2+x,1/2+y' + '1/2-z,x,1/2+y' + '1/2-z,1/2+x,y' + 'y,-z,-x' + 'y,1/2-z,1/2-x' + '1/2+y,-z,1/2-x' + '1/2+y,1/2-z,-x' + '-x,y,z' + '-x,1/2+y,1/2+z' + '1/2-x,y,1/2+z' + '1/2-x,1/2+y,z' + 'z,-x,-y' + 'z,1/2-x,1/2-y' + '1/2+z,-x,1/2-y' + '1/2+z,1/2-x,-y' + '-y,z,x' + '-y,1/2+z,1/2+x' + '1/2-y,z,1/2+x' + '1/2-y,1/2+z,x' + 'x,-y,-z' + 'x,1/2-y,1/2-z' + '1/2+x,-y,1/2-z' + '1/2+x,1/2-y,-z' + '-x,z,-y' + '-x,1/2+z,1/2-y' + '1/2-x,z,1/2-y' + '1/2-x,1/2+z,-y' + 'z,-y,x' + 'z,1/2-y,1/2+x' + '1/2+z,-y,1/2+x' + '1/2+z,1/2-y,x' + '-y,x,-z' + '-y,1/2+x,1/2-z' + '1/2-y,x,1/2-z' + '1/2-y,1/2+x,-z' + 'x,-z,y' + 'x,1/2-z,1/2+y' + '1/2+x,-z,1/2+y' + '1/2+x,1/2-z,y' + '-z,y,-x' + '-z,1/2+y,1/2-x' + '1/2-z,y,1/2-x' + '1/2-z,1/2+y,-x' + 'y,-x,z' + 'y,1/2-x,1/2+z' + '1/2+y,-x,1/2+z' + '1/2+y,1/2-x,z' + '-x,-z,y' + '-x,1/2-z,1/2+y' + '1/2-x,-z,1/2+y' + '1/2-x,1/2-z,y' + 'z,y,-x' + 'z,1/2+y,1/2-x' + '1/2+z,y,1/2-x' + '1/2+z,1/2+y,-x' + '-y,-x,z' + '-y,1/2-x,1/2+z' + '1/2-y,-x,1/2+z' + '1/2-y,1/2-x,z' + 'x,z,-y' + 'x,1/2+z,1/2-y' + '1/2+x,z,1/2-y' + '1/2+x,1/2+z,-y' + '-z,-y,x' + '-z,1/2-y,1/2+x' + '1/2-z,-y,1/2+x' + '1/2-z,1/2-y,x' + 'y,x,-z' + 'y,1/2+x,1/2-z' + '1/2+y,x,1/2-z' + '1/2+y,1/2+x,-z' + '-z,-x,-y' + '-z,1/2-x,1/2-y' + '1/2-z,-x,1/2-y' + '1/2-z,1/2-x,-y' + 'y,z,x' + 'y,1/2+z,1/2+x' + '1/2+y,z,1/2+x' + '1/2+y,1/2+z,x' + '-x,-y,-z' + '-x,1/2-y,1/2-z' + '1/2-x,-y,1/2-z' + '1/2-x,1/2-y,-z' + 'z,x,y' + 'z,1/2+x,1/2+y' + '1/2+z,x,1/2+y' + '1/2+z,1/2+x,y' + '-y,-z,-x' + '-y,1/2-z,1/2-x' + '1/2-y,-z,1/2-x' + '1/2-y,1/2-z,-x' +loop_ +_atom_site_label +_atom_site_fract_x +_atom_site_fract_y +_atom_site_fract_z +Cu 0.00000 0.00000 0.00000 +
--- a/test-data/[CSV_summary_of_1564889.cif].csv Tue Nov 14 15:35:09 2023 +0000 +++ b/test-data/[CSV_summary_of_1564889.cif].csv Mon Mar 04 11:43:32 2024 +0000 @@ -3,7 +3,9 @@ feff0002.dat, 0.00000, 100.000 , 4.000, 2 , 2.2549 , S.Fe.2 , 0 feff0003.dat, 0.00000, 17.561 , 2.000, 2 , 3.3852 , Fe.Fe.3 , 0 feff0004.dat, 0.00000, 16.957 , 2.000, 2 , 3.4915 , S.Fe.4 , 0 - feff0005.dat, 0.00000, 31.275 , 4.000, 2 , 3.6045 , S.Fe.5 , 0 - feff0006.dat, 0.00000, 7.146 , 8.000, 3 , 3.8064 , S.S.Fe.6 , 0 + feff0005.dat, 0.00000, 31.274 , 4.000, 2 , 3.6045 , S.Fe.5 , 0 + feff0006.dat, 0.00000, 7.145 , 8.000, 3 , 3.8064 , S.S.Fe.6 , 0 feff0007.dat, 0.00000, 7.214 , 8.000, 3 , 3.8606 , S.S.Fe.7 , 0 feff0008.dat, 0.00000, 50.180 , 8.000, 2 , 3.8958 , Fe.Fe.8 , 0 + feff0009.dat, 0.00000, 7.793 , 8.000, 3 , 3.9475 , Fe.S.Fe.9 , 0 + feff0010.dat, 0.00000, 8.508 , 4.000, 3 , 3.9725 , S.S.Fe.10 , 0
--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/[CSV_summary_of_1627088.cif].csv Mon Mar 04 11:43:32 2024 +0000 @@ -0,0 +1,6 @@ + file , sig2 , amp ratio, deg , nlegs, r effective, label , select + feff0001.dat, 0.00000, 100.000 , 12.000, 2 , 2.7931 , Pd.Pd.1 , 0 + feff0002.dat, 0.00000, 18.733 , 6.000, 2 , 3.9500 , Pd.Pd.2 , 0 + feff0003.dat, 0.00000, 8.554 , 48.000, 3 , 4.1896 , Pd.Pd.Pd.3 , 0 + feff0004.dat, 0.00000, 5.107 , 48.000, 3 , 4.7681 , Pd.Pd.Pd.4 , 0 + feff0005.dat, 0.00000, 39.601 , 24.000, 2 , 4.8377 , Pd.Pd.5 , 0
--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/[CSV_summary_of_1667441.cif].csv Mon Mar 04 11:43:32 2024 +0000 @@ -0,0 +1,27 @@ + file , sig2 , amp ratio, deg , nlegs, r effective, label , select + feff0001.dat, 0.00000, 100.000 , 6.000, 2 , 1.9398 , O.Mn.1 , 0 + feff0002.dat, 0.00000, 18.050 , 24.000, 3 , 3.3113 , O.O.Mn.2 , 0 + feff0003.dat, 0.00000, 58.072 , 8.000, 2 , 3.3596 , La.Mn.3 , 0 + feff0004.dat, 0.00000, 13.482 , 4.000, 2 , 3.8795 , Mn.Mn.4 , 0 + feff0005.dat, 0.00000, 6.737 , 2.000, 2 , 3.8805 , Mn.Mn.5 , 0 + feff0006.dat, 0.00000, 16.691 , 6.000, 3 , 3.8795 , O.O.Mn.6 , 0 + feff0007.dat, 0.00000, 37.767 , 8.000, 3 , 3.8795 , Mn.O.Mn.7 , 0 + feff0008.dat, 0.00000, 18.868 , 4.000, 3 , 3.8805 , Mn.O.Mn.8 , 0 + feff0009.dat, 0.00000, 16.817 , 6.000, 4 , 3.8795 , O.Mn.O.Mn.9 , 0 + feff0010.dat, 0.00000, 5.806 , 6.000, 4 , 3.8795 , O.Mn.O.Mn.10 , 0 + feff0011.dat, 0.00000, 26.483 , 4.000, 4 , 3.8795 , O.Mn.O.Mn.11 , 0 + feff0012.dat, 0.00000, 13.227 , 2.000, 4 , 3.8805 , O.Mn.O.Mn.12 , 0 + feff0014.dat, 0.00000, 19.067 , 44.000, 3 , 4.0214 , La.O.Mn.14 , 0 + feff0015.dat, 0.00000, 18.592 , 8.000, 2 , 4.3371 , O.Mn.15 , 0 + feff0016.dat, 0.00000, 27.876 , 12.000, 2 , 4.3379 , O.Mn.16 , 0 + feff0017.dat, 0.00000, 9.288 , 4.000, 2 , 4.3385 , O.Mn.17 , 0 + feff0018.dat, 0.00000, 9.216 , 8.000, 3 , 4.5105 , O.O.Mn.18 , 0 + feff0019.dat, 0.00000, 18.433 , 16.000, 3 , 4.5100 , O.O.Mn.19 , 0 + feff0020.dat, 0.00000, 18.424 , 16.000, 3 , 4.5107 , O.O.Mn.20 , 0 + feff0021.dat, 0.00000, 9.212 , 8.000, 3 , 4.5113 , O.O.Mn.21 , 0 + feff0022.dat, 0.00000, 4.622 , 16.000, 4 , 4.6834 , O.O.O.Mn.22 , 0 + feff0023.dat, 0.00000, 11.758 , 20.000, 4 , 4.6828 , O.O.O.Mn.23 , 0 + feff0024.dat, 0.00000, 4.617 , 12.000, 4 , 4.6838 , O.La.O.Mn.24 , 0 + feff0025.dat, 0.00000, 7.031 , 8.000, 4 , 4.6828 , O.O.O.Mn.25 , 0 + feff0026.dat, 0.00000, 10.542 , 12.000, 4 , 4.6837 , O.O.O.Mn.26 , 0 + feff0029.dat, 0.00000, 3.514 , 4.000, 4 , 4.6840 , O.O.O.Mn.29 , 0
--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/[CSV_summary_of_AMS_Cu.cif].csv Mon Mar 04 11:43:32 2024 +0000 @@ -0,0 +1,8 @@ + file , sig2 , amp ratio, deg , nlegs, r effective, label , select + feff0001.dat, 0.00000, 100.000 , 12.000, 2 , 2.5562 , Cu.Cu.1 , 0 + feff0002.dat, 0.00000, 22.972 , 6.000, 2 , 3.6150 , Cu.Cu.2 , 0 + feff0003.dat, 0.00000, 10.554 , 48.000, 3 , 3.8342 , Cu.Cu.Cu.3 , 0 + feff0004.dat, 0.00000, 8.445 , 48.000, 3 , 4.3636 , Cu.Cu.Cu.4 , 0 + feff0005.dat, 0.00000, 55.345 , 24.000, 2 , 4.4274 , Cu.Cu.5 , 0 + feff0006.dat, 0.00000, 10.643 , 48.000, 3 , 4.7699 , Cu.Cu.Cu.6 , 0 + feff0007.dat, 0.00000, 21.223 , 96.000, 3 , 4.7699 , Cu.Cu.Cu.7 , 0
--- a/test-data/[FEFF_input_of_1564889.cif].txt Tue Nov 14 15:35:09 2023 +0000 +++ b/test-data/[FEFF_input_of_1564889.cif].txt Mon Mar 04 11:43:32 2024 +0000 @@ -1,52 +1,60 @@ -* This FEFF.inp file generated by pymatgen -TITLE comment: None given -TITLE Source: -TITLE Structure Summary: Fe2 S4 -TITLE Reduced formula: FeS2 -TITLE space group: (Pnnm), space number: (58) -TITLE abc: 3.385200 4.447400 5.428700 -TITLE angles: 90.000000 90.000000 90.000000 -TITLE sites: 6 -* 1 Fe 0.000000 0.000000 0.000000 -* 2 Fe 0.500000 0.500000 0.500000 -* 3 S 0.000000 0.199900 0.378040 -* 4 S 0.000000 0.800100 0.621960 -* 5 S 0.500000 0.699900 0.121960 -* 6 S 0.500000 0.300100 0.878040 +*** feff input generated by xraylarch cif2feff using pymatgen *** +TITLE Formula: FeS2 +TITLE SpaceGroup: Pnnm +TITLE # sites: 6 +* crystallographics sites: note that these sites may not be unique! +* using absorber at site 1 in the list below +* selected as absorber="Fe", absorber_site=1 +* index X Y Z species +* 1 0.000000 0.000000 0.000000 Fe <- absorber +* 2 0.500000 0.500000 0.500000 Fe +* 3 0.000000 0.199900 0.378040 S +* 4 0.000000 0.800100 0.621960 S +* 5 0.500000 0.699900 0.121960 S +* 6 0.500000 0.300100 0.878040 S +* -POTENTIALS - *ipot Z tag lmax1 lmax2 xnatph(stoichometry) spinph -******- **- ****- ******- ******- ********************** ******** - 0 26 Fe -1 -1 0.0001 0 - 1 26 Fe -1 -1 2 0 - 2 16 S -1 -1 4 0 + +HOLE 1 1.0 * Fe K edge, around 7112 eV (2nd number is S02) +CONTROL 1 1 1 0 * phase, paths, feff, chi +PRINT 1 0 0 0 +RMAX 4.00 + +EXCHANGE 0 + +* POLARIZATION 0 0 0 + +POTENTIALS +* IPOT Z Tag + 0 26 Fe + 1 16 S + 2 26 Fe ATOMS - * x y z ipot Atom Distance Number -**********- ********- ******- ****** ****** ********** ******** - 0 0 0 0 Fe 0 0 - -0.889035 -2.05227 -0 2 S 2.23656 4 - 0.889035 2.05227 0 2 S 2.23656 22 - -1.33466 0.662084 -1.6926 2 S 2.2549 6 - -1.33466 0.662084 1.6926 2 S 2.2549 8 - 1.33466 -0.662084 -1.6926 2 S 2.2549 11 - 1.33466 -0.662084 1.6926 2 S 2.2549 13 - 0 0 -3.3852 1 Fe 3.3852 18 - 0 0 3.3852 1 Fe 3.3852 19 - -0.889035 3.37643 0 2 S 3.49152 9 - 0.889035 -3.37643 -0 2 S 3.49152 15 - -3.11273 -0.662084 -1.6926 2 S 3.60449 1 - -3.11273 -0.662084 1.6926 2 S 3.60449 3 - 3.11273 0.662084 -1.6926 2 S 3.60449 16 - 3.11273 0.662084 1.6926 2 S 3.60449 20 - -2.2237 -2.71435 -1.6926 1 Fe 3.89582 2 - -2.2237 -2.71435 1.6926 1 Fe 3.89582 5 - -2.2237 2.71435 -1.6926 1 Fe 3.89582 7 - -2.2237 2.71435 1.6926 1 Fe 3.89582 10 - 2.2237 -2.71435 -1.6926 1 Fe 3.89582 12 - 2.2237 -2.71435 1.6926 1 Fe 3.89582 14 - 2.2237 2.71435 -1.6926 1 Fe 3.89582 17 - 2.2237 2.71435 1.6926 1 Fe 3.89582 21 -END +* x y z ipot tag distance site_info + 0.00000 0.00000 0.00000 0 Fe 0.00000 * Fe_1 + -0.88904 -2.05227 -0.00000 1 S 2.23656 * S_4 + 0.88904 2.05227 0.00000 1 S 2.23656 * S_3 + -1.33466 0.66208 -1.69260 1 S 2.25490 * S_5 + -1.33466 0.66208 1.69260 1 S 2.25490 * S_5 + 1.33466 -0.66208 -1.69260 1 S 2.25490 * S_6 + 1.33466 -0.66208 1.69260 1 S 2.25490 * S_6 + 0.00000 0.00000 -3.38520 2 Fe 3.38520 * Fe_1 + 0.00000 0.00000 3.38520 2 Fe 3.38520 * Fe_1 + -0.88904 3.37643 0.00000 1 S 3.49152 * S_4 + 0.88904 -3.37643 -0.00000 1 S 3.49152 * S_3 + -3.11274 -0.66208 1.69260 1 S 3.60449 * S_6 + -3.11274 -0.66208 -1.69260 1 S 3.60449 * S_6 + 3.11274 0.66208 -1.69260 1 S 3.60449 * S_5 + 3.11274 0.66208 1.69260 1 S 3.60449 * S_5 + -2.22370 2.71435 -1.69260 2 Fe 3.89582 * Fe_2 + -2.22370 2.71435 1.69260 2 Fe 3.89582 * Fe_2 + 2.22370 -2.71435 -1.69260 2 Fe 3.89582 * Fe_2 + 2.22370 -2.71435 1.69260 2 Fe 3.89582 * Fe_2 + -2.22370 -2.71435 1.69260 2 Fe 3.89582 * Fe_2 + 2.22370 2.71435 -1.69260 2 Fe 3.89582 * Fe_2 + -2.22370 -2.71435 -1.69260 2 Fe 3.89582 * Fe_2 + 2.22370 2.71435 1.69260 2 Fe 3.89582 * Fe_2 +* END
--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/[FEFF_input_of_1627088.cif].txt Mon Mar 04 11:43:32 2024 +0000 @@ -0,0 +1,74 @@ +*** feff input generated by xraylarch cif2feff using pymatgen *** +TITLE Formula: Pd +TITLE SpaceGroup: Fm-3m +TITLE # sites: 1 +* crystallographics sites: note that these sites may not be unique! +* using absorber at site 1 in the list below +* selected as absorber="Pd", absorber_site=1 +* index X Y Z species +* 1 0.000000 0.000000 0.000000 Pd0 <- absorber +* + + +HOLE 1 1.0 * Pd K edge, around 24350 eV (2nd number is S02) +CONTROL 1 1 1 0 * phase, paths, feff, chi +PRINT 1 0 0 0 +RMAX 5.00 + +EXCHANGE 0 + +* POLARIZATION 0 0 0 + +POTENTIALS +* IPOT Z Tag + 0 46 Pd + 1 46 Pd + +ATOMS +* x y z ipot tag distance site_info + 0.00000 0.00000 0.00000 0 Pd 0.00000 * Pd_1 + -1.97500 0.00000 1.97500 1 Pd 2.79307 * Pd0+_1 + -1.97500 1.97500 0.00000 1 Pd 2.79307 * Pd0+_1 + -0.00000 -1.97500 1.97500 1 Pd 2.79307 * Pd0+_1 + 1.97500 -1.97500 0.00000 1 Pd 2.79307 * Pd0+_1 + 0.00000 1.97500 -1.97500 1 Pd 2.79307 * Pd0+_1 + 1.97500 0.00000 -1.97500 1 Pd 2.79307 * Pd0+_1 + -1.97500 -1.97500 -0.00000 1 Pd 2.79307 * Pd0+_1 + -1.97500 0.00000 -1.97500 1 Pd 2.79307 * Pd0+_1 + -0.00000 -1.97500 -1.97500 1 Pd 2.79307 * Pd0+_1 + 0.00000 1.97500 1.97500 1 Pd 2.79307 * Pd0+_1 + 1.97500 0.00000 1.97500 1 Pd 2.79307 * Pd0+_1 + 1.97500 1.97500 0.00000 1 Pd 2.79307 * Pd0+_1 + -3.95000 0.00000 -0.00000 1 Pd 3.95000 * Pd0+_1 + 3.95000 0.00000 0.00000 1 Pd 3.95000 * Pd0+_1 + -0.00000 -3.95000 -0.00000 1 Pd 3.95000 * Pd0+_1 + -0.00000 0.00000 -3.95000 1 Pd 3.95000 * Pd0+_1 + 0.00000 0.00000 3.95000 1 Pd 3.95000 * Pd0+_1 + 0.00000 3.95000 0.00000 1 Pd 3.95000 * Pd0+_1 + -3.95000 1.97500 1.97500 1 Pd 4.83774 * Pd0+_1 + 3.95000 -1.97500 -1.97500 1 Pd 4.83774 * Pd0+_1 + -3.95000 -1.97500 -1.97500 1 Pd 4.83774 * Pd0+_1 + -3.95000 -1.97500 1.97500 1 Pd 4.83774 * Pd0+_1 + -1.97500 -3.95000 1.97500 1 Pd 4.83774 * Pd0+_1 + -1.97500 -1.97500 3.95000 1 Pd 4.83774 * Pd0+_1 + -3.95000 1.97500 -1.97500 1 Pd 4.83774 * Pd0+_1 + -1.97500 1.97500 -3.95000 1 Pd 4.83774 * Pd0+_1 + -1.97500 3.95000 -1.97500 1 Pd 4.83774 * Pd0+_1 + -1.97500 1.97500 3.95000 1 Pd 4.83774 * Pd0+_1 + -1.97500 3.95000 1.97500 1 Pd 4.83774 * Pd0+_1 + 1.97500 -3.95000 -1.97500 1 Pd 4.83774 * Pd0+_1 + 1.97500 -1.97500 -3.95000 1 Pd 4.83774 * Pd0+_1 + 1.97500 -3.95000 1.97500 1 Pd 4.83774 * Pd0+_1 + 1.97500 -1.97500 3.95000 1 Pd 4.83774 * Pd0+_1 + 3.95000 -1.97500 1.97500 1 Pd 4.83774 * Pd0+_1 + 1.97500 1.97500 -3.95000 1 Pd 4.83774 * Pd0+_1 + 1.97500 3.95000 -1.97500 1 Pd 4.83774 * Pd0+_1 + 3.95000 1.97500 -1.97500 1 Pd 4.83774 * Pd0+_1 + 3.95000 1.97500 1.97500 1 Pd 4.83774 * Pd0+_1 + -1.97500 -3.95000 -1.97500 1 Pd 4.83774 * Pd0+_1 + -1.97500 -1.97500 -3.95000 1 Pd 4.83774 * Pd0+_1 + 1.97500 1.97500 3.95000 1 Pd 4.83774 * Pd0+_1 + 1.97500 3.95000 1.97500 1 Pd 4.83774 * Pd0+_1 + +* END +
--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/[FEFF_input_of_1627088_modified.cif].txt Mon Mar 04 11:43:32 2024 +0000 @@ -0,0 +1,74 @@ +*** feff input generated by xraylarch cif2feff using pymatgen *** +TITLE Formula: Pd +TITLE SpaceGroup: Fm-3m +TITLE # sites: 1 +* crystallographics sites: note that these sites may not be unique! +* using absorber at site 1 in the list below +* selected as absorber="Pd", absorber_site=1 +* index X Y Z species +* 1 0.000000 0.000000 0.000000 Pd <- absorber +* + + +HOLE 1 1.0 * Pd K edge, around 24350 eV (2nd number is S02) +CONTROL 1 1 1 0 * phase, paths, feff, chi +PRINT 1 0 0 0 +RMAX 5.00 + +EXCHANGE 0 + +* POLARIZATION 0 0 0 + +POTENTIALS +* IPOT Z Tag + 0 46 Pd + 1 46 Pd + +ATOMS +* x y z ipot tag distance site_info + 0.00000 0.00000 0.00000 0 Pd 0.00000 * Pd_1 + -1.97500 0.00000 1.97500 1 Pd 2.79307 * Pd_1 + -1.97500 1.97500 0.00000 1 Pd 2.79307 * Pd_1 + -0.00000 -1.97500 1.97500 1 Pd 2.79307 * Pd_1 + 1.97500 -1.97500 0.00000 1 Pd 2.79307 * Pd_1 + 0.00000 1.97500 -1.97500 1 Pd 2.79307 * Pd_1 + 1.97500 0.00000 -1.97500 1 Pd 2.79307 * Pd_1 + -1.97500 -1.97500 -0.00000 1 Pd 2.79307 * Pd_1 + -1.97500 0.00000 -1.97500 1 Pd 2.79307 * Pd_1 + -0.00000 -1.97500 -1.97500 1 Pd 2.79307 * Pd_1 + 0.00000 1.97500 1.97500 1 Pd 2.79307 * Pd_1 + 1.97500 0.00000 1.97500 1 Pd 2.79307 * Pd_1 + 1.97500 1.97500 0.00000 1 Pd 2.79307 * Pd_1 + -3.95000 0.00000 -0.00000 1 Pd 3.95000 * Pd_1 + 3.95000 0.00000 0.00000 1 Pd 3.95000 * Pd_1 + -0.00000 -3.95000 -0.00000 1 Pd 3.95000 * Pd_1 + -0.00000 0.00000 -3.95000 1 Pd 3.95000 * Pd_1 + 0.00000 0.00000 3.95000 1 Pd 3.95000 * Pd_1 + 0.00000 3.95000 0.00000 1 Pd 3.95000 * Pd_1 + -3.95000 1.97500 1.97500 1 Pd 4.83774 * Pd_1 + 3.95000 -1.97500 -1.97500 1 Pd 4.83774 * Pd_1 + -3.95000 -1.97500 -1.97500 1 Pd 4.83774 * Pd_1 + -3.95000 -1.97500 1.97500 1 Pd 4.83774 * Pd_1 + -1.97500 -3.95000 1.97500 1 Pd 4.83774 * Pd_1 + -1.97500 -1.97500 3.95000 1 Pd 4.83774 * Pd_1 + -3.95000 1.97500 -1.97500 1 Pd 4.83774 * Pd_1 + -1.97500 1.97500 -3.95000 1 Pd 4.83774 * Pd_1 + -1.97500 3.95000 -1.97500 1 Pd 4.83774 * Pd_1 + -1.97500 1.97500 3.95000 1 Pd 4.83774 * Pd_1 + -1.97500 3.95000 1.97500 1 Pd 4.83774 * Pd_1 + 1.97500 -3.95000 -1.97500 1 Pd 4.83774 * Pd_1 + 1.97500 -1.97500 -3.95000 1 Pd 4.83774 * Pd_1 + 1.97500 -3.95000 1.97500 1 Pd 4.83774 * Pd_1 + 1.97500 -1.97500 3.95000 1 Pd 4.83774 * Pd_1 + 3.95000 -1.97500 1.97500 1 Pd 4.83774 * Pd_1 + 1.97500 1.97500 -3.95000 1 Pd 4.83774 * Pd_1 + 1.97500 3.95000 -1.97500 1 Pd 4.83774 * Pd_1 + 3.95000 1.97500 -1.97500 1 Pd 4.83774 * Pd_1 + 3.95000 1.97500 1.97500 1 Pd 4.83774 * Pd_1 + -1.97500 -3.95000 -1.97500 1 Pd 4.83774 * Pd_1 + -1.97500 -1.97500 -3.95000 1 Pd 4.83774 * Pd_1 + 1.97500 1.97500 3.95000 1 Pd 4.83774 * Pd_1 + 1.97500 3.95000 1.97500 1 Pd 4.83774 * Pd_1 + +* END +
--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/[FEFF_input_of_1667441.cif].txt Mon Mar 04 11:43:32 2024 +0000 @@ -0,0 +1,82 @@ +*** feff input generated by xraylarch cif2feff using pymatgen *** +TITLE Formula: LaMnO3 +TITLE SpaceGroup: Pm-3m +TITLE # sites: 5 +* crystallographics sites: note that these sites may not be unique! +* using absorber at site 2 in the list below +* selected as absorber="Mn", absorber_site=1 +* index X Y Z species +* 1 0.500000 0.500000 0.500000 La +* 2 0.000000 0.000000 0.000000 Mn <- absorber +* 3 1.000000 0.000000 0.500000 O +* 4 1.000000 0.500000 0.000000 O +* 5 0.500000 0.000000 0.000000 O +* + + +HOLE 1 1.0 * Mn K edge, around 6539 eV (2nd number is S02) +CONTROL 1 1 1 0 * phase, paths, feff, chi +PRINT 1 0 0 0 +RMAX 5.00 + +EXCHANGE 0 + +* POLARIZATION 0 0 0 + +POTENTIALS +* IPOT Z Tag + 0 25 Mn + 1 8 O + 2 57 La + 3 25 Mn + +ATOMS +* x y z ipot tag distance site_info + 0.00000 0.00000 0.00000 0 Mn 0.00000 * Mn_2 + -1.37150 0.00000 -1.37175 1 O 1.93977 * O_5 + -1.37150 0.00000 1.37175 1 O 1.93977 * O_4 + 1.37150 0.00000 -1.37175 1 O 1.93977 * O_4 + 1.37150 0.00000 1.37175 1 O 1.93977 * O_5 + -0.00034 1.94025 0.00000 1 O 1.94025 * O_3 + 0.00034 -1.94025 -0.00000 1 O 1.94025 * O_3 + 2.74266 1.94025 -0.00000 2 La 3.35958 * La_1 + -2.74266 -1.94025 -0.00000 2 La 3.35958 * La_1 + 2.74334 -1.94025 -0.00000 2 La 3.36013 * La_1 + -2.74334 1.94025 -0.00000 2 La 3.36013 * La_1 + -0.00034 1.94025 -2.74350 2 La 3.36026 * La_1 + -0.00034 1.94025 2.74350 2 La 3.36026 * La_1 + 0.00034 -1.94025 -2.74350 2 La 3.36026 * La_1 + 0.00034 -1.94025 2.74350 2 La 3.36026 * La_1 + -2.74300 0.00000 -2.74350 3 Mn 3.87954 * Mn_2 + -2.74300 0.00000 2.74350 3 Mn 3.87954 * Mn_2 + 2.74300 0.00000 -2.74350 3 Mn 3.87954 * Mn_2 + 2.74300 0.00000 2.74350 3 Mn 3.87954 * Mn_2 + -0.00068 3.88050 0.00000 3 Mn 3.88050 * Mn_2 + 0.00068 -3.88050 -0.00000 3 Mn 3.88050 * Mn_2 + -4.11450 0.00000 -1.37175 1 O 4.33714 * O_4 + -4.11450 0.00000 1.37175 1 O 4.33714 * O_5 + 4.11450 0.00000 -1.37175 1 O 4.33714 * O_5 + 4.11450 0.00000 1.37175 1 O 4.33714 * O_4 + -2.74266 -1.94025 -2.74350 1 O 4.33746 * O_3 + -2.74266 -1.94025 2.74350 1 O 4.33746 * O_3 + 2.74266 1.94025 -2.74350 1 O 4.33746 * O_3 + 2.74266 1.94025 2.74350 1 O 4.33746 * O_3 + -1.37150 0.00000 -4.11525 1 O 4.33778 * O_4 + -1.37150 0.00000 4.11525 1 O 4.33778 * O_5 + 1.37150 0.00000 -4.11525 1 O 4.33778 * O_5 + 1.37150 0.00000 4.11525 1 O 4.33778 * O_4 + -2.74334 1.94025 -2.74350 1 O 4.33789 * O_3 + -2.74334 1.94025 2.74350 1 O 4.33789 * O_3 + 2.74334 -1.94025 -2.74350 1 O 4.33789 * O_3 + 2.74334 -1.94025 2.74350 1 O 4.33789 * O_3 + -1.37082 -3.88050 -1.37175 1 O 4.33810 * O_5 + -1.37082 -3.88050 1.37175 1 O 4.33810 * O_4 + 1.37082 3.88050 -1.37175 1 O 4.33810 * O_4 + 1.37082 3.88050 1.37175 1 O 4.33810 * O_5 + -1.37218 3.88050 -1.37175 1 O 4.33853 * O_5 + -1.37218 3.88050 1.37175 1 O 4.33853 * O_4 + 1.37218 -3.88050 -1.37175 1 O 4.33853 * O_4 + 1.37218 -3.88050 1.37175 1 O 4.33853 * O_5 + +* END +
--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/[FEFF_input_of_AMS_Cu.cif].txt Mon Mar 04 11:43:32 2024 +0000 @@ -0,0 +1,74 @@ +*** feff input generated by xraylarch cif2feff using pymatgen *** +TITLE Formula: Cu +TITLE SpaceGroup: Fm-3m +TITLE # sites: 1 +* crystallographics sites: note that these sites may not be unique! +* using absorber at site 1 in the list below +* selected as absorber="Cu", absorber_site=1 +* index X Y Z species +* 1 0.000000 0.000000 0.000000 Cu <- absorber +* + + +HOLE 1 1.0 * Cu K edge, around 8979 eV (2nd number is S02) +CONTROL 1 1 1 0 * phase, paths, feff, chi +PRINT 1 0 0 0 +RMAX 5.00 + +EXCHANGE 0 + +* POLARIZATION 0 0 0 + +POTENTIALS +* IPOT Z Tag + 0 29 Cu + 1 29 Cu + +ATOMS +* x y z ipot tag distance site_info + 0.00000 0.00000 0.00000 0 Cu 0.00000 * Cu_1 + -1.80748 1.80748 0.00000 1 Cu 2.55616 * Cu_1 + 1.80748 -1.80748 0.00000 1 Cu 2.55616 * Cu_1 + -1.80748 -1.80748 0.00000 1 Cu 2.55616 * Cu_1 + -1.80748 0.00000 -1.80748 1 Cu 2.55616 * Cu_1 + -1.80748 0.00000 1.80748 1 Cu 2.55616 * Cu_1 + -0.00000 -1.80748 -1.80748 1 Cu 2.55616 * Cu_1 + -0.00000 -1.80748 1.80748 1 Cu 2.55616 * Cu_1 + 0.00000 1.80748 -1.80748 1 Cu 2.55616 * Cu_1 + 1.80748 0.00000 -1.80748 1 Cu 2.55616 * Cu_1 + 0.00000 1.80748 1.80748 1 Cu 2.55616 * Cu_1 + 1.80748 0.00000 1.80748 1 Cu 2.55616 * Cu_1 + 1.80748 1.80748 0.00000 1 Cu 2.55616 * Cu_1 + -3.61496 0.00000 0.00000 1 Cu 3.61496 * Cu_1 + 3.61496 0.00000 0.00000 1 Cu 3.61496 * Cu_1 + -0.00000 -3.61496 0.00000 1 Cu 3.61496 * Cu_1 + -0.00000 0.00000 -3.61496 1 Cu 3.61496 * Cu_1 + 0.00000 0.00000 3.61496 1 Cu 3.61496 * Cu_1 + 0.00000 3.61496 0.00000 1 Cu 3.61496 * Cu_1 + -3.61496 1.80748 -1.80748 1 Cu 4.42740 * Cu_1 + -3.61496 1.80748 1.80748 1 Cu 4.42740 * Cu_1 + 3.61496 -1.80748 -1.80748 1 Cu 4.42740 * Cu_1 + 3.61496 -1.80748 1.80748 1 Cu 4.42740 * Cu_1 + -3.61496 -1.80748 -1.80748 1 Cu 4.42740 * Cu_1 + -1.80748 -3.61496 -1.80748 1 Cu 4.42740 * Cu_1 + -1.80748 -1.80748 -3.61496 1 Cu 4.42740 * Cu_1 + -3.61496 -1.80748 1.80748 1 Cu 4.42740 * Cu_1 + -1.80748 -3.61496 1.80748 1 Cu 4.42740 * Cu_1 + -1.80748 -1.80748 3.61496 1 Cu 4.42740 * Cu_1 + -1.80748 1.80748 -3.61496 1 Cu 4.42740 * Cu_1 + -1.80748 3.61496 -1.80748 1 Cu 4.42740 * Cu_1 + -1.80748 1.80748 3.61496 1 Cu 4.42740 * Cu_1 + -1.80748 3.61496 1.80748 1 Cu 4.42740 * Cu_1 + 1.80748 -3.61496 -1.80748 1 Cu 4.42740 * Cu_1 + 1.80748 -1.80748 -3.61496 1 Cu 4.42740 * Cu_1 + 1.80748 -3.61496 1.80748 1 Cu 4.42740 * Cu_1 + 1.80748 -1.80748 3.61496 1 Cu 4.42740 * Cu_1 + 1.80748 1.80748 -3.61496 1 Cu 4.42740 * Cu_1 + 1.80748 3.61496 -1.80748 1 Cu 4.42740 * Cu_1 + 3.61496 1.80748 -1.80748 1 Cu 4.42740 * Cu_1 + 1.80748 1.80748 3.61496 1 Cu 4.42740 * Cu_1 + 1.80748 3.61496 1.80748 1 Cu 4.42740 * Cu_1 + 3.61496 1.80748 1.80748 1 Cu 4.42740 * Cu_1 + +* END +