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CIF file

# This CIF file was created by TO_anneal version 1.007

data_155-2_1_257_bgbmin.cif
# energy = 3.097212
#FD = 33.33 T-atoms/1000 Angstroms^3

_cell_length_a           6.2236
_cell_length_b           6.2236
_cell_length_c           6.2236
_cell_angle_alpha        110.2520
_cell_angle_beta         110.2520
_cell_angle_gamma        110.2520
_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 0.24345 0.75164 0.24345
O O_11_1 0.43378 0.22598 0.04034
O O_11_2 0.53850 0.46150 0.00000
O O_11_3 0.50000 0.75454 0.24546

_iza_sc_Energy_eV_TO2 = 3.097212

_iza_sc_FrameworkDensity = 33.333319

_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 6.223551544 1.924260017 0.243449155 0.751638609 0.243448968 0.433783360 0.225976695 0.040339039 0.461495236 0.245462781 3.097212167
# Graph Descriptor
# 155-2
# 1
# 0 
# 3
# 0 11 0
# 0 44 0
# 0 62 0

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155-2_1_257 Dupes Run TOTOPOL

CIF file