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CIF file

# This CIF file was created by TO_anneal version 1.007

data_206_1_162_bgbmin.cif
# energy = 2.700777
#FD = 32.48 T-atoms/1000 Angstroms^3

_cell_length_a           11.3910
_cell_length_b           11.3910
_cell_length_c           11.3910
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'I a -3'
_symmetry_Int_Tables_number 206

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.16921 0.34378 0.00004
O O_11_1 0.23957 0.38903 0.11057
O O_11_2 0.46754 0.35833 0.01942

_iza_sc_Energy_eV_TO2 = 2.700777

_iza_sc_FrameworkDensity = 32.475844

_iza_sc_avgTD10 = 933.000

loop_
_iza_sc_CoordinationSequence
1 4 10 22 39 60 87 118 154 196 242 292 345 406 471 540

loop_
_iza_sc_VertexSymbols
4.4.6.6.8_{4}.8_{4}

#MMJT_TO_anneal_parms 10 11.390958290 0.169205249 0.343783681 0.000043585 0.239573193 0.389031394 0.110572048 0.467535339 0.358328332 0.019416971 2.700777306
# Graph Descriptor
# 206
# 1
# 0 
# 2
# 0 48 0
# 0 52 0

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206_1_162 Dupes Run TOTOPOL

CIF file