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CIF file

# This CIF file was created by TO_anneal version 1.007

data_155-2_1_122_bgbmin.cif
# energy = 2.217002
#FD = 8.08 T-atoms/1000 Angstroms^3

_cell_length_a           12.7085
_cell_length_b           12.7085
_cell_length_c           12.7085
_cell_angle_alpha        118.0170
_cell_angle_beta         118.0170
_cell_angle_gamma        118.0170
_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 0.34172 0.20676 0.20675
O O_11_1 0.29023 0.28872 0.18643
O O_11_2 0.09222 0.90778 0.00000
O O_11_3 0.50000 0.59478 0.40522

_iza_sc_Energy_eV_TO2 = 2.217002

_iza_sc_FrameworkDensity = 8.084084

_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 12.708493743 2.059784624 0.341718466 0.206755267 0.206754083 0.290231979 0.288716935 0.186427352 0.907775999 0.405223334 2.217002426
# Graph Descriptor
# 155-2
# 1
# 0 
# 3
# 0 9 0
# 0 45 0
# 0 50 0

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155-2_1_122 Dupes Run TOTOPOL

CIF file