Export allows for exporting jems .txt crystal strutures in 3 format:
- Crystallographic Information Framework format (.cif).
- batch input for old EMS software (.inp).
- .xyz file format (.xyz).
Export allows for exporting jems .txt crystal strutures in 3 format:
Andalusite show a typical .cif file exported by jems (see Import CIF for more details). jems uses only a small subset of the tags of the Crystallographic Information Framework.
data_Andalusite # jems Export CIF Andalusite _database_code_ICSD '' _chemical_formula_analytical 'no chemical formula analytical' _chemical_formula_structural 'no chemical formula structural' _audit_creation_date 'Tue-Feb-06-21:21:44-CET-2024' _space_group_crystal_system 'orthorhombic' _space_group_IT_number 58 _symmetry_space_group_name_H-M 'P n n m' loop_ _space_group_symop_id _space_group_symop_operation_xyz 0 'x , y , z' 1 '-x , -y , z' 2 '1/2 - x ,1/2 + y ,1/2 - z' 3 '1/2 + x ,1/2 - y ,1/2 - z' 4 '-x , -y , -z' 5 'x , y , -z' 6 '1/2 + x ,1/2 - y ,1/2 + z' 7 '1/2 - x ,1/2 + y ,1/2 + z' _cell_length_a 7.679000 _cell_length_b 7.749600 _cell_length_c 5.679800 _cell_angle_alpha 90.000000 _cell_angle_beta 90.000000 _cell_angle_gamma 90.000000 loop_ _atom_type_symbol _atom_type_oxidation_number Al3+ 3. Si4+ 4. O2- -2. loop_ _atom_site_label _atom_site_type_symbol _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 _atom_site_absorption Al0 Al3+ e 0.000000 0.000000 0.247700 0.000000 1.000000 0.034000 Al1 Al3+ g 0.361000 0.138900 0.500000 0.000000 1.000000 0.034000 Si2 Si4+ g 0.230500 0.253800 0.000000 0.000000 1.000000 0.035000 O3 O2- g 0.457400 0.350800 0.500000 0.000000 1.000000 0.029000 O4 O2- g 0.413200 0.370600 0.000000 0.000000 1.000000 0.029000 O5 O2- g 0.093700 0.410900 0.000000 0.000000 1.000000 0.029000 O6 O2- h 0.224300 0.136000 0.241300 0.000000 1.000000 0.029000 #End of data_Andalusite
Only Primitive crystals (space-group P1) and described in a orthorhombic cell can be saved.
;Andalusite_P1.xyz::Andalusite_P1::xyz crystal file created by jems 0 0.767900 0.774960 0.567980 90.000000 90.000000 90.000000 Al 0.000000 0.000000 0.247700 1.000000 0.000000 0.034000 Al 0.000000 0.000000 0.752300 1.000000 0.000000 0.034000 Al 0.500000 0.500000 0.252300 1.000000 0.000000 0.034000 Al 0.500000 0.500000 0.747700 1.000000 0.000000 0.034000 Al 0.361000 0.138900 0.500000 1.000000 0.000000 0.034000 Al 0.639000 0.861100 0.500000 1.000000 0.000000 0.034000 Al 0.139000 0.638900 0.000000 1.000000 0.000000 0.034000 Al 0.861000 0.361100 0.000000 1.000000 0.000000 0.034000 Si 0.230500 0.253800 0.000000 1.000000 0.000000 0.035000 Si 0.769500 0.746200 0.000000 1.000000 0.000000 0.035000 Si 0.269500 0.753800 0.500000 1.000000 0.000000 0.035000 Si 0.730500 0.246200 0.500000 1.000000 0.000000 0.035000 O 0.457400 0.350800 0.500000 1.000000 0.000000 0.029000 O 0.542600 0.649200 0.500000 1.000000 0.000000 0.029000 O 0.042600 0.850800 0.000000 1.000000 0.000000 0.029000 O 0.957400 0.149200 0.000000 1.000000 0.000000 0.029000 O 0.413200 0.370600 0.000000 1.000000 0.000000 0.029000 O 0.586800 0.629400 0.000000 1.000000 0.000000 0.029000 O 0.086800 0.870600 0.500000 1.000000 0.000000 0.029000 O 0.913200 0.129400 0.500000 1.000000 0.000000 0.029000 O 0.093700 0.410900 0.000000 1.000000 0.000000 0.029000 O 0.906300 0.589100 0.000000 1.000000 0.000000 0.029000 O 0.406300 0.910900 0.500000 1.000000 0.000000 0.029000 O 0.593700 0.089100 0.500000 1.000000 0.000000 0.029000 O 0.224300 0.136000 0.241300 1.000000 0.000000 0.029000 O 0.775700 0.864000 0.758700 1.000000 0.000000 0.029000 O 0.775700 0.864000 0.241300 1.000000 0.000000 0.029000 O 0.224300 0.136000 0.758700 1.000000 0.000000 0.029000 O 0.275700 0.636000 0.258700 1.000000 0.000000 0.029000 O 0.724300 0.364000 0.741300 1.000000 0.000000 0.029000 O 0.724300 0.364000 0.258700 1.000000 0.000000 0.029000 O 0.275700 0.636000 0.741300 1.000000 0.000000 0.029000
Create a batch file to be piped to old EMS crystal builder (bu1). This feature is no more supported. The old EMS system written F77, C and C++ is still available (mainly for windows OS).
The lines below are the bu1 input to create the Si data structure used by the EMS.
Si/b Si/Crystal file created by jems 1 0.54309,0.54309,0.54309,90.0,90.0,90.0 n F z, x, y y, z, x x, z, y y, x, z z, y, x x, -y, -z z, -x, -y y, -z, -x x, -z, -y y, -x, -z z, -y, -x -x, y, -z -z, x, -y -y, z, -x -x, z, -y -y, x, -z -z, y, -x -x, -y, z -z, -x, y -y, -z, x -x, -z, y -y, -x, z -z, -y, x 1/4 - x, 1/4 - y, 1/4 - z 1/4 - z, 1/4 - x, 1/4 - y 1/4 - y, 1/4 - z, 1/4 - x 1/4 - x, 1/4 + y, 1/4 + z 1/4 - z, 1/4 + x, 1/4 + y 1/4 - y, 1/4 + z, 1/4 + x 1/4 + x, 1/4 - y, 1/4 + z 1/4 + z, 1/4 - x, 1/4 + y 1/4 + y, 1/4 - z, 1/4 + x 1/4 + x, 1/4 + y, 1/4 - z 1/4 + z, 1/4 + x, 1/4 - y 1/4 + y, 1/4 + z, 1/4 - x 1/4 - x, 1/4 - z, 1/4 - y 1/4 - y, 1/4 - x, 1/4 - z 1/4 - z, 1/4 - y, 1/4 - x 1/4 - x, 1/4 + z, 1/4 + y 1/4 - y, 1/4 + x, 1/4 + z 1/4 - z, 1/4 + y, 1/4 + x 1/4 + x, 1/4 - z, 1/4 + y 1/4 + y, 1/4 - x, 1/4 + z 1/4 + z, 1/4 - y, 1/4 + x 1/4 + x, 1/4 + z, 1/4 - y 1/4 + y, 1/4 + x, 1/4 - z 1/4 + z, 1/4 + y, 1/4 - x * Si,0.000000,0.000000,0.000000,0.0053,1.0000,0.0290 * 300.0 6,6,6 *