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CIF file

# This CIF file was created by TO_anneal version 1.007

data_211_1_2123_bgbmin.cif
# energy = 4.547085
#FD = 30.37 T-atoms/1000 Angstroms^3

_cell_length_a           11.6486
_cell_length_b           11.6486
_cell_length_c           11.6486
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'I 4 3 2'
_symmetry_Int_Tables_number 211

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.16649 0.37474 0.00000
O O_11_1 0.22919 0.22919 0.00000
O O_11_2 0.40959 0.25000 0.09041
O O_11_3 0.25000 0.38273 0.11727
O O_11_4 0.40414 0.40414 0.00000

_iza_sc_Energy_eV_TO2 = 4.547085

_iza_sc_FrameworkDensity = 30.368260

_iza_sc_avgTD10 = 1165.000

loop_
_iza_sc_CoordinationSequence
1 4 9 18 34 56 90 136 195 269 353 449 568 694 818 973

loop_
_iza_sc_VertexSymbols
4.8.4.8.4.10_{8}

#MMJT_TO_anneal_parms 8 11.648601169 0.166490362 0.374741594 0.000000003 0.229192575 0.090412758 0.117274565 0.404142044 4.547084659
# Graph Descriptor
# 211
# 1
# 0 
# 4
# 0 33 0
# 0 48 0
# 0 51 0
# 0 65 0

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211_1_2123 Dupes Run TOTOPOL

CIF file