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CIF file

# This CIF file was created by TO_anneal version 1.007

data_167-2_1_195_bgbmin.cif
# energy = 1.822145
#FD = 30.89 T-atoms/1000 Angstroms^3

_cell_length_a           9.1244
_cell_length_b           9.1244
_cell_length_c           9.1244
_cell_angle_alpha        115.8902
_cell_angle_beta         115.8902
_cell_angle_gamma        115.8902
_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 0.79577 0.50304 0.33087
O O_11_1 1.05163 0.44837 0.25000
O O_11_2 0.91538 0.75000 0.58462
O O_11_3 0.87196 0.62804 0.25000
O O_11_4 1.00000 1.00000 0.50000

_iza_sc_Energy_eV_TO2 = 1.822145

_iza_sc_FrameworkDensity = 30.889845

_iza_sc_avgTD10 = 1459.000

loop_
_iza_sc_CoordinationSequence
1 4 12 28 50 82 128 181 242 319 412 500 598 722 854 973

loop_
_iza_sc_VertexSymbols
6.6_{2}.6.6_{3}.6_{2}.8_{5}

#MMJT_TO_anneal_parms 8 9.124447681 2.022665569 0.795774797 0.503041570 0.330865214 0.448373326 0.584621919 0.628042072 1.822144728
# Graph Descriptor
# 167-2
# 1
# 0 
# 4
# 0 23 0
# 0 29 0
# 0 34 0
# 0 49 0

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167-2_1_195 Dupes Run TOTOPOL

CIF file