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CIF file

# This CIF file was created by TO_anneal version 1.007

data_155-2_1_920_bgbmin.cif
# energy = 3.158521
#FD = 14.10 T-atoms/1000 Angstroms^3

_cell_length_a           10.4366
_cell_length_b           10.4366
_cell_length_c           10.4366
_cell_angle_alpha        117.8704
_cell_angle_beta         117.8704
_cell_angle_gamma        117.8704
_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 0.32756 0.24999 0.17241
O O_11_1 0.85759 0.14241 0.00000
O O_11_2 0.64238 0.50000 0.35762
O O_11_3 0.07782 0.92218 0.00000
O O_11_4 0.50000 0.57784 0.42216

_iza_sc_Energy_eV_TO2 = 3.158521

_iza_sc_FrameworkDensity = 14.101546

_iza_sc_avgTD10 = 63.000

loop_
_iza_sc_CoordinationSequence
1 4 8 8 6 6 6 6 6 6 6 6 6 6 6 6

loop_
_iza_sc_VertexSymbols
4.4.4.4.6_{4}.6_{4}

#MMJT_TO_anneal_parms 9 10.436587484 2.057226034 0.327555039 0.249993500 0.172413740 0.142410357 0.357615288 0.922180929 0.422163576 3.158520735
# Graph Descriptor
# 155-2
# 1
# 0 
# 4
# 0 33 0
# 0 42 0
# 0 45 0
# 0 62 0

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155-2_1_920 Dupes Run TOTOPOL

CIF file