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CIF file

# This CIF file was created by TO_anneal version 1.011

data_68_2_262556_bgbmin.cif
# energy = 0.354421
#FD = 24.63 T-atoms/1000 Angstroms^3

_cell_length_a           18.7079
_cell_length_b           15.1192
_cell_length_c           4.5936
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_space_group_name_H-M_alt  'C c c e:1'
_symmetry_Int_Tables_number 68

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.08207 0.30836 0.00000
O O_11_1 0.00000 0.15750 0.50000
O O_11_2 0.09282 0.28610 0.33811
O O_12_1 0.13564 0.37877 -0.17553
Si Si2 0.20946 0.10091 0.13002
O O_22_1 0.21380 0.50000 0.50000
O O_22_2 0.27778 0.35860 -0.18721

_iza_sc_Energy_eV_TO2 = 0.354421

_iza_sc_FrameworkDensity = 24.628656

_iza_sc_avgTD10 = 977.000

loop_
_iza_sc_CoordinationSequence
1 4 10 21 37 60 89 124 163 207 261 317 381 457 528 603 
1 4 10 21 37 60 89 124 163 207 261 317 381 457 528 603

loop_
_iza_sc_VertexSymbols
4.6.4.6.6.12_{52}
4.6.4.6.6.12_{52}

#MMJT_TO_anneal_parms 20 18.707944934 15.119185215 4.593617094 0.082067557 0.308356914 0.000000074 0.209459922 0.100913008 0.130022717 0.157503800 0.092821061 0.286096719 0.338112832 0.135644426 0.378772683 -0.175534605 0.213798679 0.277780762 0.358599046 -0.187206549 0.354421253
# Graph Descriptor
# 68
# 2
# 0 0 
# 5
# 0 4 0
# 0 19 0
# 0 20 1
# 1 10 1
# 1 21 1

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68_2_262556 Dupes Run TOTOPOL

CIF file