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CIF file

# This CIF file was created by TO_anneal version 1.007

data_155-2_1_91_bgbmin.cif
# energy = 3.041634
#FD = 13.33 T-atoms/1000 Angstroms^3

_cell_length_a           10.1158
_cell_length_b           10.1158
_cell_length_c           10.1158
_cell_angle_alpha        117.0884
_cell_angle_beta         117.0884
_cell_angle_gamma        117.0884
_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 0.39132 0.31272 0.20678
O O_11_1 0.23194 0.32574 0.15792
O O_11_2 0.87286 0.12714 0.00000
O O_11_3 0.50000 0.58397 0.41603

_iza_sc_Energy_eV_TO2 = 3.041634

_iza_sc_FrameworkDensity = 13.329766

_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 10.115833259 2.043578706 0.391324208 0.312721769 0.206780884 0.231941754 0.325741214 0.157917625 0.127141017 0.416032601 3.041633507
# Graph Descriptor
# 155-2
# 1
# 0 
# 3
# 0 9 0
# 0 33 0
# 0 62 0

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155-2_1_91 Dupes Run TOTOPOL

CIF file