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CIF file

# This CIF file was created by TO_anneal version 1.007

data_155-2_1_133_bgbmin.cif
# energy = 4.975365
#FD = 33.33 T-atoms/1000 Angstroms^3

_cell_length_a           5.9565
_cell_length_b           5.9565
_cell_length_c           5.9565
_cell_angle_alpha        106.1335
_cell_angle_beta         106.1335
_cell_angle_gamma        106.1335
_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 0.63218 0.43227 0.28179
O O_11_1 0.32298 0.47164 0.17481
O O_11_2 0.50000 0.67361 0.32639
O O_11_3 0.62525 0.37475 0.00000

_iza_sc_Energy_eV_TO2 = 4.975365

_iza_sc_FrameworkDensity = 33.332766

_iza_sc_avgTD10 = 730.000

loop_
_iza_sc_CoordinationSequence
1 4 8 16 32 49 67 93 123 149 188 230 268 314 369 420

loop_
_iza_sc_VertexSymbols
3.9_{3}.4.9_{2}.4.9_{3}

#MMJT_TO_anneal_parms 10 5.956523005 1.852378694 0.632184304 0.432269199 0.281785800 0.322978125 0.471639579 0.174806886 0.326393505 0.374750397 4.975365153
# Graph Descriptor
# 155-2
# 1
# 0 
# 3
# 0 9 0
# 0 50 0
# 0 66 0

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155-2_1_133 Dupes Run TOTOPOL

CIF file