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CIF file

# This CIF file was created by TO_anneal version 1.007

data_208_1_133_bgbmin.cif
# energy = 2.260574
#FD = 32.38 T-atoms/1000 Angstroms^3

_cell_length_a           9.0500
_cell_length_b           9.0500
_cell_length_c           9.0500
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P 42 3 2'
_symmetry_Int_Tables_number 208

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.14570 0.34131 0.05263
O O_11_1 0.24979 0.00000 0.00000
O O_11_2 0.12252 0.50000 0.00000
O O_11_3 0.36188 0.25000 0.13812
O O_11_4 0.25000 0.40152 -0.09848

_iza_sc_Energy_eV_TO2 = 2.260574

_iza_sc_FrameworkDensity = 32.379011

_iza_sc_avgTD10 = 1290.000

loop_
_iza_sc_CoordinationSequence
1 4 10 21 43 71 117 155 226 285 357 458 546 636 770 855

loop_
_iza_sc_VertexSymbols
4.6_{2}.4.9_{7}.6_{2}.9_{2}

#MMJT_TO_anneal_parms 8 9.050013381 0.145701108 0.341306962 0.052625632 0.249789096 0.122520879 0.138123479 -0.098481354 2.260574439
# Graph Descriptor
# 208
# 1
# 0 
# 4
# 0 5 0
# 0 8 0
# 0 21 0
# 0 25 0

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208_1_133 Dupes Run TOTOPOL

CIF file