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CIF file

# This CIF file was created by TO_anneal version 1.007

data_155-2_1_125_bgbmin.cif
# energy = 1.325769
#FD = 31.47 T-atoms/1000 Angstroms^3

_cell_length_a           5.7810
_cell_length_b           5.7810
_cell_length_c           5.7810
_cell_angle_alpha        95.2086
_cell_angle_beta         95.2086
_cell_angle_gamma        95.2086
_symmetry_space_group_name_H-M  'R 3 2'
_symmetry_Int_Tables_number 155
_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 0.30867 0.55330 0.21393
O O_11_1 0.40826 0.30691 0.10123
O O_11_2 0.27059 0.72941 0.00000
O O_11_3 0.66428 0.50000 0.33572

_iza_sc_Energy_eV_TO2 = 1.325769

_iza_sc_FrameworkDensity = 31.471412

_iza_sc_avgTD10 = 946.000

loop_
_iza_sc_CoordinationSequence
1 4 8 16 32 56 81 121 158 210 259 323 384 460 533 621

loop_
_iza_sc_VertexSymbols
3.10_{4}.4.10_{6}.4.10_{6}

#MMJT_TO_anneal_parms 10 5.780981185 1.661703246 0.308669457 0.553304500 0.213925638 0.408258606 0.306910482 0.101231838 0.729414294 0.335723449 1.325769344
# Graph Descriptor
# 155-2
# 1
# 0 
# 3
# 0 9 0
# 0 49 0
# 0 50 0

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155-2_1_125 Dupes Run TOTOPOL

CIF file