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CIF file

# This CIF file was created by TO_anneal version 1.007

data_155-2_1_124_bgbmin.cif
# energy = 2.315722
#FD = 27.05 T-atoms/1000 Angstroms^3

_cell_length_a           7.6981
_cell_length_b           7.6981
_cell_length_c           7.6981
_cell_angle_alpha        56.8875
_cell_angle_beta         56.8875
_cell_angle_gamma        56.8875
_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 0.21488 0.47650 0.17256
O O_11_1 0.35497 0.39292 0.17092
O O_11_2 0.81151 0.18849 0.00000
O O_11_3 0.50000 0.82125 0.17875

_iza_sc_Energy_eV_TO2 = 2.315722

_iza_sc_FrameworkDensity = 27.045908

_iza_sc_avgTD10 = 59.000

loop_
_iza_sc_CoordinationSequence
1 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6

loop_
_iza_sc_VertexSymbols
3.0.4.4.4.4

#MMJT_TO_anneal_parms 10 7.698098652 0.992874986 0.214875763 0.476495305 0.172563736 0.354973375 0.392920857 0.170923338 0.188492728 0.178750985 2.315721547
# Graph Descriptor
# 155-2
# 1
# 0 
# 3
# 0 9 0
# 0 45 0
# 0 62 0

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155-2_1_124 Dupes Run TOTOPOL

CIF file