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CIF file

# This CIF file was created by TO_anneal version 1.009

data_111_2_26857_bgbmin.cif
# energy = 0.738739
#FD = 22.78 T-atoms/1000 Angstroms^3

_cell_length_a           10.7203
_cell_length_b           10.7203
_cell_length_c           4.5830
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P -4 2 m'
_symmetry_Int_Tables_number 111

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.08122 0.38448 0.70771
O O_11_1 0.00000 0.28423 0.50000
O O_11_2 0.00000 0.38898 1.00000
O O_11_3 0.10969 0.50000 0.50000
O O_12_1 0.22684 0.39527 0.81823
Si Si2 0.31202 0.50000 1.00000
O O_22_1 0.40848 0.40848 0.19202

_iza_sc_Energy_eV_TO2 = 0.738739

_iza_sc_FrameworkDensity = 22.783257

_iza_sc_avgTD10 = 877.667

loop_
_iza_sc_CoordinationSequence
1 4 11 17 37 57 69 102 159 199 221 239 324 425 461 481 
1 4 11 23 34 52 90 129 145 164 226 304 345 365 426 528

loop_
_iza_sc_VertexSymbols
4.5_{2}.5.5.5.5
4.5_{4}.8.8.8.8

#MMJT_TO_anneal_parms 14 10.720262773 4.583049824 0.081219143 0.384480271 0.707714823 0.312023407 0.284230615 0.388981408 0.109688050 0.226840757 0.395265712 0.818229066 0.408484882 0.192016148 0.738739497
# Graph Descriptor
# 111
# 2
# 0 15 
# 5
# 0 25 0
# 0 26 0
# 0 34 0
# 0 0 1
# 1 17 1

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111_2_26857 Dupes Run TOTOPOL

CIF file