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CIF file

# This CIF file was created by TO_anneal version 1.009

data_129_2_36_bgbmin.cif
# energy = 0.007546
#FD = 18.74 T-atoms/1000 Angstroms^3

_cell_length_a           18.2268
_cell_length_b           18.2268
_cell_length_c           5.1403
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_space_group_name_H-M_alt  'P 4/n m m:1'
_symmetry_Int_Tables_number 129

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.20531 0.08769 0.06864
O O_11_1 0.12901 0.12901 0.00000
O O_11_2 0.19215 0.00000 0.05778
O O_12_1 0.11050 0.26735 0.14215
O O_12_2 0.23235 0.11079 0.35769
Si Si2 0.08765 0.29421 0.43153
O O_22_1 0.00000 0.30736 0.44422
O O_22_2 0.12951 0.37049 0.49718

_iza_sc_Energy_eV_TO2 = 0.007546

_iza_sc_FrameworkDensity = 18.738964

_iza_sc_avgTD10 = 833.000

loop_
_iza_sc_CoordinationSequence
1 4 10 21 36 54 78 106 136 173 214 256 306 360 414 477 
1 4 10 21 36 54 78 106 136 173 214 256 306 360 414 477

loop_
_iza_sc_VertexSymbols
4.6.4.6.6.8
4.6.4.6.6.8

#MMJT_TO_anneal_parms 21 18.226776957 5.140254805 0.205314505 0.087687847 0.068643277 0.087649218 0.294208019 0.431526526 0.129005364 0.192145149 0.057779660 0.110496754 0.267347025 0.142153599 0.232348464 0.110793763 0.357693907 0.307358861 0.444216593 0.370485709 0.497177167 0.007545617
# Graph Descriptor
# 129
# 2
# 0 0 
# 6
# 0 16 0
# 0 38 0
# 0 16 1
# 0 17 1
# 1 40 1
# 1 42 1

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129_2_36 Dupes Run TOTOPOL

CIF file