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CIF file

# This CIF file was created by TO_anneal version 1.007

data_167-2_1_69_bgbmin.cif
# energy = 1.812353
#FD = 20.71 T-atoms/1000 Angstroms^3

_cell_length_a           10.2478
_cell_length_b           10.2478
_cell_length_c           10.2478
_cell_angle_alpha        115.4071
_cell_angle_beta         115.4071
_cell_angle_gamma        115.4071
_symmetry_space_group_name_H-M  'R -3 c'
_symmetry_Int_Tables_number 167
_space_group.IT_coordinate_system_code 'r'

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 1.03220 0.85366 0.46780
O O_11_1 0.77323 0.50485 0.25000
O O_11_2 0.96343 0.75000 0.53657
O O_11_3 1.00000 0.50000 0.50000

_iza_sc_Energy_eV_TO2 = 1.812353

_iza_sc_FrameworkDensity = 20.712698

_iza_sc_avgTD10 = 1076.000

loop_
_iza_sc_CoordinationSequence
1 4 10 24 40 68 103 137 177 230 282 339 410 484 549 633

loop_
_iza_sc_VertexSymbols
4.7_{3}.4.7_{4}.7_{2}.7_{5}

#MMJT_TO_anneal_parms 9 10.247837404 2.014233393 1.032203851 0.853657896 0.467796099 0.773231680 0.504853118 0.250000326 0.536568485 1.812353282
# Graph Descriptor
# 167-2
# 1
# 0 
# 3
# 0 10 0
# 0 29 0
# 0 50 0

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167-2_1_69 Dupes Run TOTOPOL

CIF file