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CIF file

# This CIF file was created by TO_anneal version 1.007

data_211_1_1095_bgbmin.cif
# energy = 0.542210
#FD = 15.40 T-atoms/1000 Angstroms^3

_cell_length_a           14.6087
_cell_length_b           14.6087
_cell_length_c           14.6087
_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 0.24036 0.22694 0.10365
O O_11_1 0.13021 0.24918 0.12140
O O_11_2 0.26127 0.26127 0.00000
O O_11_3 0.32232 0.25000 0.17768

_iza_sc_Energy_eV_TO2 = 0.542210

_iza_sc_FrameworkDensity = 15.396021

_iza_sc_avgTD10 = 754.000

loop_
_iza_sc_CoordinationSequence
1 4 8 16 30 47 67 100 127 157 197 247 287 336 391 450

loop_
_iza_sc_VertexSymbols
3.10_{6}.4.8.4.8

#MMJT_TO_anneal_parms 9 14.608677892 0.240362044 0.226941282 0.103647340 0.130213672 0.249176062 0.121396786 0.261273899 0.177680214 0.542209887
# Graph Descriptor
# 211
# 1
# 0 
# 3
# 0 9 0
# 0 33 0
# 0 66 0

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211_1_1095 Dupes Run TOTOPOL

CIF file