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CIF file

# This CIF file was created by TO_anneal version 1.007

data_23_1_11_bgbmin.cif
# energy = 0.394915
#FD = 32.60 T-atoms/1000 Angstroms^3

_cell_length_a           7.0921
_cell_length_b           7.0862
_cell_length_c           4.8833
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'I 2 2 2'
_symmetry_Int_Tables_number 23

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.12980 0.19675 0.19218
O O_11_1 0.50000 0.50000 0.25147
O O_11_2 0.19101 0.31074 0.47731
O O_11_3 0.50000 0.17574 0.50000

_iza_sc_Energy_eV_TO2 = 0.394915

_iza_sc_FrameworkDensity = 32.597653

_iza_sc_avgTD10 = 1276.000

loop_
_iza_sc_CoordinationSequence
1 4 11 24 47 76 115 160 215 276 347 424 511 604 707 816

loop_
_iza_sc_VertexSymbols
4.6_{2}.6.6.6.6

#MMJT_TO_anneal_parms 11 7.092138524 7.086234078 4.883272441 0.129798366 0.196754544 0.192177380 0.251468157 0.191006972 0.310742619 0.477305189 0.175735039 0.394915444
# Graph Descriptor
# 23
# 1
# 0 
# 3
# 0 9 0
# 0 13 0
# 0 15 0

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23_1_11 Dupes Run TOTOPOL

CIF file