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CIF file

# This CIF file was created by TO_anneal version 1.007

data_167-2_1_779_bgbmin.cif
# energy = 4.074156
#FD = 28.89 T-atoms/1000 Angstroms^3

_cell_length_a           8.4804
_cell_length_b           8.4804
_cell_length_c           8.4804
_cell_angle_alpha        56.0682
_cell_angle_beta         56.0682
_cell_angle_gamma        56.0682
_symmetry_space_group_name_H-M  'R -3 c'
_symmetry_Int_Tables_number 167
_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 0.94383 0.63728 0.55564
O O_11_1 0.85285 0.75000 0.64715
O O_11_2 1.07956 0.42044 0.25000
O O_11_3 0.82092 0.67908 0.25000
O O_11_4 1.00000 1.00000 0.50000

_iza_sc_Energy_eV_TO2 = 4.074156

_iza_sc_FrameworkDensity = 28.891784

_iza_sc_avgTD10 = 1065.000

loop_
_iza_sc_CoordinationSequence
1 4 12 25 44 69 100 135 176 223 276 333 396 465 540 619

loop_
_iza_sc_VertexSymbols
6.6_{2}.6_{2}.6_{3}.6_{2}.6_{3}

#MMJT_TO_anneal_parms 8 8.480398025 0.978574192 0.943827731 0.637282283 0.555642002 0.647154468 0.420437825 0.679079714 4.074155862
# Graph Descriptor
# 167-2
# 1
# 0 
# 4
# 0 29 0
# 0 35 0
# 0 47 0
# 0 49 0

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167-2_1_779 Dupes Run TOTOPOL

CIF file