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CIF file

# This CIF file was created by TO_anneal version 1.007

data_70-2_1_91_bgbmin.cif
# energy = 1.666817
#FD = 27.19 T-atoms/1000 Angstroms^3

_cell_length_a           16.9751
_cell_length_b           19.9363
_cell_length_c           3.4771
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'F d d d'
_symmetry_Int_Tables_number 70
_space_group.IT_coordinate_system_code '2abc'

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.05531 0.04880 0.28630
O O_11_1 0.12500 0.00855 0.12500
O O_11_2 0.12500 0.03818 0.62500
O O_11_3 0.05036 0.12500 0.12500
O O_11_4 0.00000 0.00000 1.00000

_iza_sc_Energy_eV_TO2 = 1.666817

_iza_sc_FrameworkDensity = 27.194572

_iza_sc_avgTD10 = 1352.000

loop_
_iza_sc_CoordinationSequence
1 4 11 24 47 79 122 173 229 293 369 448 538 637 739 854

loop_
_iza_sc_VertexSymbols
4.6.6.6_{2}.6_{3}.10_{8}

#MMJT_TO_anneal_parms 9 16.975088730 19.936297939 3.477051964 0.055313005 0.048795379 0.286301719 0.008546967 0.038175805 0.050363974 1.666816951
# Graph Descriptor
# 70-2
# 1
# 0 
# 4
# 0 8 0
# 0 9 0
# 0 12 0
# 0 14 0

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70-2_1_91 Dupes Run TOTOPOL

CIF file