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CIF file

# This CIF file was created by TO_anneal version 1.007

data_155-2_1_161_bgbmin.cif
# energy = 2.942243
#FD = 33.33 T-atoms/1000 Angstroms^3

_cell_length_a           5.9347
_cell_length_b           5.9347
_cell_length_c           5.9347
_cell_angle_alpha        105.6746
_cell_angle_beta         105.6746
_cell_angle_gamma        105.6746
_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 0.24274 0.68029 0.20946
O O_11_1 0.59857 0.75176 0.00000
O O_11_2 0.50000 0.96142 0.03858
O O_11_3 0.69374 0.30626 0.00000

_iza_sc_Energy_eV_TO2 = 2.942243

_iza_sc_FrameworkDensity = 33.333330

_iza_sc_avgTD10 = 1419.000

loop_
_iza_sc_CoordinationSequence
1 4 10 24 54 86 133 179 240 307 381 464 554 656 765 875

loop_
_iza_sc_VertexSymbols
4.8.4.8.8_{2}.9_{13}

#MMJT_TO_anneal_parms 10 5.934692002 1.844369727 0.242741405 0.680287990 0.209460662 0.598573259 0.751757325 0.000001438 0.038583097 0.306255510 2.942243064
# Graph Descriptor
# 155-2
# 1
# 0 
# 3
# 0 10 0
# 0 35 0
# 0 58 0

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155-2_1_161 Dupes Run TOTOPOL

CIF file