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CIF file

# This CIF file was created by TO_anneal version 1.007

data_155-2_1_115_bgbmin.cif
# energy = 1.497911
#FD = 20.49 T-atoms/1000 Angstroms^3

_cell_length_a           8.6907
_cell_length_b           8.6907
_cell_length_c           8.6907
_cell_angle_alpha        43.6217
_cell_angle_beta         43.6217
_cell_angle_gamma        43.6217
_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 0.30607 0.36969 0.10245
O O_11_1 0.31640 0.19378 0.17420
O O_11_2 0.69507 0.50000 0.30493
O O_11_3 0.21555 0.78445 0.00000

_iza_sc_Energy_eV_TO2 = 1.497911

_iza_sc_FrameworkDensity = 20.489205

_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 8.690721002 0.761342078 0.306066867 0.369688817 0.102445481 0.316403151 0.193779862 0.174203376 0.304932321 0.784453595 1.497911499
# Graph Descriptor
# 155-2
# 1
# 0 
# 3
# 0 9 0
# 0 42 0
# 0 55 0

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155-2_1_115 Dupes Run TOTOPOL

CIF file