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CIF file

# This CIF file was created by TO_anneal version 1.007

data_181_1_243_bgbmin.cif
# energy = 4.206575
#FD = 33.33 T-atoms/1000 Angstroms^3

_cell_length_a           5.4644
_cell_length_b           5.4644
_cell_length_c           13.9214
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        120.0000
_symmetry_space_group_name_H-M  'P 64 2 2'
_symmetry_Int_Tables_number 181

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.72406 0.29811 0.11633
O O_11_1 0.50000 0.00000 0.08494
O O_11_2 0.36153 0.10190 0.16667
O O_11_3 0.70804 0.41607 0.00000

_iza_sc_Energy_eV_TO2 = 4.206575

_iza_sc_FrameworkDensity = 33.333299

_iza_sc_avgTD10 = 1258.000

loop_
_iza_sc_CoordinationSequence
1 4 9 18 36 67 107 155 215 284 362 449 545 649 761 882

loop_
_iza_sc_VertexSymbols
4.10.4.10_{2}.4.10_{2}

#MMJT_TO_anneal_parms 10 5.464421523 13.921432493 0.724063096 0.298109786 0.116334555 0.084941060 0.361527821 0.101901643 0.166666458 0.416074807 4.206574780
# Graph Descriptor
# 181
# 1
# 0 
# 3
# 0 8 0
# 0 14 0
# 0 34 0

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181_1_243 Dupes Run TOTOPOL

CIF file