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CIF file

# This CIF file was created by TO_anneal version 1.007

data_21_1_13_bgbmin.cif
# energy = 0.222927
#FD = 22.08 T-atoms/1000 Angstroms^3

_cell_length_a           9.0823
_cell_length_b           9.0532
_cell_length_c           4.4067
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'C 2 2 2'
_symmetry_Int_Tables_number 21

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.15130 0.10540 0.20208
O O_11_1 0.25000 0.25000 0.28322
O O_11_2 0.00000 0.14496 1.00000
O O_11_3 0.25000 0.00000 1.00000
O O_11_4 0.13398 0.00000 0.50000

_iza_sc_Energy_eV_TO2 = 0.222927

_iza_sc_FrameworkDensity = 22.079333

_iza_sc_avgTD10 = 1062.000

loop_
_iza_sc_CoordinationSequence
1 4 11 24 45 69 98 136 175 222 277 331 396 468 537 620

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

#MMJT_TO_anneal_parms 10 9.082258021 9.053184552 4.406652718 0.151300656 0.105401293 0.202075851 0.283221783 0.144963364 0.249999995 0.133981894 0.222926841
# Graph Descriptor
# 21
# 1
# 0 
# 4
# 0 9 0
# 0 12 0
# 0 21 0
# 0 22 0

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21_1_13 Dupes Run TOTOPOL

CIF file