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CIF file

# This CIF file was created by TO_anneal version 1.007

data_155-2_1_499_bgbmin.cif
# energy = 4.675163
#FD = 22.28 T-atoms/1000 Angstroms^3

_cell_length_a           15.1945
_cell_length_b           15.1945
_cell_length_c           15.1945
_cell_angle_alpha        14.9950
_cell_angle_beta         14.9950
_cell_angle_gamma        14.9950
_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 0.57654 0.26317 0.00736
O O_11_1 0.30617 0.36309 0.29820
O O_11_2 0.83400 0.16600 0.00000
O O_11_3 0.50000 0.63637 0.36363

_iza_sc_Energy_eV_TO2 = 4.675163

_iza_sc_FrameworkDensity = 22.281624

_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 15.194534685 0.261712175 0.576544566 0.263172031 0.007358261 0.306173647 0.363091265 0.298199528 0.165999247 0.363628225 4.675162784
# Graph Descriptor
# 155-2
# 1
# 0 
# 3
# 0 16 0
# 0 33 0
# 0 35 0

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155-2_1_499 Dupes Run TOTOPOL

CIF file