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CIF file

# This CIF file was created by TO_anneal version 1.007

data_155-2_1_88_bgbmin.cif
# energy = 1.774154
#FD = 26.45 T-atoms/1000 Angstroms^3

_cell_length_a           7.1640
_cell_length_b           7.1640
_cell_length_c           7.1640
_cell_angle_alpha        113.7878
_cell_angle_beta         113.7878
_cell_angle_gamma        113.7878
_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 0.35404 0.31570 0.08386
O O_11_1 0.37300 0.19338 0.19338
O O_11_2 0.81027 0.18973 0.00000
O O_11_3 0.69192 0.50000 0.30808

_iza_sc_Energy_eV_TO2 = 1.774154

_iza_sc_FrameworkDensity = 26.449098

_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 7.163967893 1.985972622 0.354037664 0.315697869 0.083859085 0.372995066 0.193382665 0.193382663 0.189726637 0.308080810 1.774154217
# Graph Descriptor
# 155-2
# 1
# 0 
# 3
# 0 9 0
# 0 33 0
# 0 42 0

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155-2_1_88 Dupes Run TOTOPOL

CIF file