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CIF file

# This CIF file was created by TO_anneal version 1.007

data_155-2_1_181_bgbmin.cif
# energy = 4.460084
#FD = 33.22 T-atoms/1000 Angstroms^3

_cell_length_a           5.9075
_cell_length_b           5.9075
_cell_length_c           5.9075
_cell_angle_alpha        104.9110
_cell_angle_beta         104.9110
_cell_angle_gamma        104.9110
_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 0.39881 0.59417 0.17679
O O_11_1 0.65664 0.75080 0.10432
O O_11_2 0.64299 0.50000 0.35701
O O_11_3 0.50000 0.86166 0.13834

_iza_sc_Energy_eV_TO2 = 4.460084

_iza_sc_FrameworkDensity = 33.224310

_iza_sc_avgTD10 = 1300.000

loop_
_iza_sc_CoordinationSequence
1 4 10 23 48 79 119 164 218 283 351 429 514 608 710 816

loop_
_iza_sc_VertexSymbols
4.8.4.8.6.8_{2}

#MMJT_TO_anneal_parms 10 5.907525648 1.831042958 0.398810766 0.594167822 0.176789978 0.656644522 0.750798219 0.104321535 0.357005244 0.138338325 4.460084349
# Graph Descriptor
# 155-2
# 1
# 0 
# 3
# 0 10 0
# 0 42 0
# 0 62 0

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155-2_1_181 Dupes Run TOTOPOL

CIF file