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CIF file

# This CIF file was created by TO_anneal version 1.007

data_223_1_1_bgbmin.cif
# energy = 1.897622
#FD = 26.19 T-atoms/1000 Angstroms^3

_cell_length_a           12.2373
_cell_length_b           12.2373
_cell_length_c           12.2373
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P m -3 n'
_symmetry_Int_Tables_number 223

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.30817 0.16303 0.12454
O O_11_1 0.19586 0.22653 0.10066
O O_11_2 0.25000 0.36284 0.13716
O O_11_3 0.34581 0.10817 0.00000

_iza_sc_Energy_eV_TO2 = 1.897622

_iza_sc_FrameworkDensity = 26.193177

_iza_sc_avgTD10 = 972.000

loop_
_iza_sc_CoordinationSequence
1 4 8 16 30 51 83 123 167 217 272 338 404 480 557 648

loop_
_iza_sc_VertexSymbols
3.12_{16}.4.8.4.8

#MMJT_TO_anneal_parms 10 12.237264632 0.308167311 0.163025410 0.124539771 0.195862424 0.226533218 0.100658022 0.137158953 0.345809121 0.108168142 1.897622375
# Graph Descriptor
# 223
# 1
# 0 
# 3
# 0 9 0
# 0 21 0
# 0 38 0

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223_1_1 Dupes Run TOTOPOL

CIF file