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CIF file

# This CIF file was created by TO_anneal version 1.007

data_155-2_1_177_bgbmin.cif
# energy = 3.828362
#FD = 31.50 T-atoms/1000 Angstroms^3

_cell_length_a           6.4520
_cell_length_b           6.4520
_cell_length_c           6.4520
_cell_angle_alpha        111.4125
_cell_angle_beta         111.4125
_cell_angle_gamma        111.4125
_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 0.38091 0.51874 0.13901
O O_11_1 0.68517 0.78149 0.20870
O O_11_2 0.62609 0.50000 0.37391
O O_11_3 0.52590 0.47410 0.00000

_iza_sc_Energy_eV_TO2 = 3.828362

_iza_sc_FrameworkDensity = 31.503226

_iza_sc_avgTD10 = 1419.000

loop_
_iza_sc_CoordinationSequence
1 4 10 24 54 86 133 179 240 307 381 464 554 656 765 875

loop_
_iza_sc_VertexSymbols
4.8.4.8.8_{2}.9_{13}

#MMJT_TO_anneal_parms 10 6.452012070 1.944515526 0.380914750 0.518737733 0.139012225 0.685172395 0.781486747 0.208698295 0.373911876 0.474099423 3.828362307
# Graph Descriptor
# 155-2
# 1
# 0 
# 3
# 0 10 0
# 0 42 0
# 0 49 0

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155-2_1_177 Dupes Run TOTOPOL

CIF file