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Need simplification and solution for 'Group has no unique connection' of Na5FeSi4O12.cif
Hello developer, First of all, I appreciate the program, and here I am new to supercell program, so I don't know fluent use of it. I am trying to simplify the cif file for the POSCAR, but as I am new to this program, I am facing some issues. it will be good if you can help me to solve. The attached cif file is generated by using JCPDS.
#======================================================================
CRYSTAL DATA
#---------------------------------------------------------------------- data_VESTA_phase_1
_chemical_name_common 'Na5 Fe Si4 O12' _cell_length_a 21.418(3) _cell_length_b 21.418(3) _cell_length_c 12.2911(18) _cell_angle_alpha 90.000000 _cell_angle_beta 90.000000 _cell_angle_gamma 120.000000 _cell_volume 4882.915026 _space_group_name_H-M_alt 'R -3 c' _space_group_IT_number 167
loop_ space_group_symop_operation_xyz 'x, y, z' '-x, -y, -z' '-y, x-y, z' 'y, -x+y, -z' '-x+y, -x, z' 'x-y, x, -z' 'y, x, -z+1/2' '-y, -x, z+1/2' 'x-y, -y, -z+1/2' '-x+y, y, z+1/2' '-x, -x+y, -z+1/2' 'x, x-y, z+1/2' 'x+2/3, y+1/3, z+1/3' '-x+2/3, -y+1/3, -z+1/3' '-y+2/3, x-y+1/3, z+1/3' 'y+2/3, -x+y+1/3, -z+1/3' '-x+y+2/3, -x+1/3, z+1/3' 'x-y+2/3, x+1/3, -z+1/3' 'y+2/3, x+1/3, -z+5/6' '-y+2/3, -x+1/3, z+5/6' 'x-y+2/3, -y+1/3, -z+5/6' '-x+y+2/3, y+1/3, z+5/6' '-x+2/3, -x+y+1/3, -z+5/6' 'x+2/3, x-y+1/3, z+5/6' 'x+1/3, y+2/3, z+2/3' '-x+1/3, -y+2/3, -z+2/3' '-y+1/3, x-y+2/3, z+2/3' 'y+1/3, -x+y+2/3, -z+2/3' '-x+y+1/3, -x+2/3, z+2/3' 'x-y+1/3, x+2/3, -z+2/3' 'y+1/3, x+2/3, -z+1/6' '-y+1/3, -x+2/3, z+1/6' 'x-y+1/3, -y+2/3, -z+1/6' '-x+y+1/3, y+2/3, z+1/6' '-x+1/3, -x+y+2/3, -z+1/6' 'x+1/3, x-y+2/3, z+1/6' loop _atom_type_symbol _atom_type_oxidation_number Fe 3 Si 4 Na 1 O -2
loop_ _atom_site_label _atom_site_occupancy _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_adp_type _atom_site_U_iso_or_equiv _atom_site_type_symbol Fe1 1.0 0.666667 0.08597(2) 0.083333 Uiso 0.005318 Fe Si2 1.0 0.77731(3) 0.01612(3) 0.01782(5) Uiso 0.005556 Si Si3 1.0 0.90941(3) 0.09550(3) -0.12341(5) Uiso 0.005956 Si Na4 1.0 1.000000 0.000000 -0.250000 Uiso 0.005211 Na Na5 1.0 1.000000 0.000000 0.000000 Uiso 0.009156 Na Na6 1.0 0.92352(5) 0.06573(5) -0.36144(7) Uiso 0.011856 Na Na7 1.0 0.61847(6) -0.04819(6) -0.083333 Uiso 0.014322 Na Na8 0.6820 0.833333 0.166667 0.166667 Uiso 0.031844 Na Na9 0.1440 0.8493(4) 0.1771(4) 0.0653(13) Uiso 0.008000 Na Na10 0.1450 0.8512(4) 0.1796(4) 0.0211(14) Uiso 0.004000 Na Na11 0.0170 0.840(5) 0.168(5) -0.031(11) Uiso 0.040000 Na O12 1.0 0.95460(8) 0.05533(8) -0.13075(13) Uiso 0.012167 O O13 1.0 0.73849(8) -0.02816(8) -0.08974(13) Uiso 0.009711 O O14 1.0 0.85626(8) 0.07936(8) -0.22531(13) Uiso 0.009400 O O15 1.0 0.96207(8) 0.18437(8) -0.11467(13) Uiso 0.009367 O O16 1.0 0.86316(8) 0.07307(8) -0.00744(13) Uiso 0.011156 O O17 1.0 0.74346(9) 0.05886(9) 0.07485(13) Uiso 0.012689 O
after using program:
Command line: supercell -i fn3279sup1.cube1.cif -s 1x1x1 -v 2 -m -q -nl10 -o BCO Random SEED: 588557555 CIF file info: INFO: Using symmetries from space group.
Initial system: Chemical Formula: Fe18 Na89.292 O216 Si72
Supercell system (1x1x1): Size a=21.418, b=21.418, c=12.2911
Current charge balance option is "try" WARN: Total charge of the system is not zero Total charge oxidation state (cif): -0.708 Total charge cell: -0.708 Charge balancing: no
| Atom Label | charge | mult | occup x mult | | Ox. state | Used | (cif) |
| Fe1 | 3 | 3 | 18 | 18 | Na10 | 1 | 1 | 36 | 5.22 | Na11 | 1 | 1 | 36 | 0.612 | Na4 | 1 | 1 | 6 | 6 | Na5 | 1 | 1 | 6 | 6 | Na6 | 1 | 1 | 36 | 36 | Na7 | 1 | 1 | 18 | 18 | Na8 | 1 | 1 | 18 | 12.276 | Na9 | 1 | 1 | 36 | 5.184 | O12 | -2 | -2 | 36 | 36 | O13 | -2 | -2 | 36 | 36 | O14 | -2 | -2 | 36 | 36 | O15 | -2 | -2 | 36 | 36 | O16 | -2 | -2 | 36 | 36 | O17 | -2 | -2 | 36 | 36 | Si2 | 4 | 4 | 36 | 36 | Si3 | 4 | 4 | 36 | 36
ERROR: Group has no unique connection. ERROR: Group has no unique connection. ERROR: Group has no unique connection. ERROR: Group has no unique connection. ERROR: Group has no unique connection. ERROR: Group has no unique connection. ERROR: Group has no unique connection. ERROR: Group has no unique connection. ERROR: Group has no unique connection. ERROR: Group has no unique connection. ERROR: Group has no unique connection. ERROR: Group has no unique connection. ERROR: Group has no unique connection. ERROR: Group has no unique connection. ERROR: Group has no unique connection. ERROR: Group has no unique connection. ERROR: Group has no unique connection. ERROR: Group has no unique connection. ERROR: Group has no unique connection. ERROR: Group has no unique connection. ERROR: Group has no unique connection. ERROR: Group has no unique connection. ERROR: Group has no unique connection. ERROR: Group has no unique connection. ERROR: Group has no unique connection. ERROR: Group has no unique connection. ERROR: Group has no unique connection. ERROR: Group has no unique connection. ERROR: Group has no unique connection. ERROR: Group has no unique connection. ERROR: Group has no unique connection. ERROR: Group has no unique connection. ERROR: Group has no unique connection. ERROR: Group has no unique connection. ERROR: Group has no unique connection. ERROR: Group has no unique connection. Create occupation groups error.
