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CIF file

# This CIF file was created by TO_anneal version 1.007

data_155-2_1_504_bgbmin.cif
# energy = 4.395720
#FD = 33.33 T-atoms/1000 Angstroms^3

_cell_length_a           5.9158
_cell_length_b           5.9158
_cell_length_c           5.9158
_cell_angle_alpha        105.2548
_cell_angle_beta         105.2548
_cell_angle_gamma        105.2548
_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 0.63469 0.65122 0.00000
O O_11_1 0.32551 0.10369 0.09833
O O_11_2 0.50000 0.69861 0.30139
O O_11_3 0.80482 0.50000 0.19518

_iza_sc_Energy_eV_TO2 = 4.395720

_iza_sc_FrameworkDensity = 33.333308

_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 5.915816678 1.837042197 0.634691784 0.651220716 0.000000044 0.325506773 0.103689629 0.098326703 0.301385208 0.195176684 4.395719962
# Graph Descriptor
# 155-2
# 1
# 0 
# 3
# 0 16 0
# 0 35 0
# 0 42 0

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155-2_1_504 Dupes Run TOTOPOL

CIF file