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CIF file

# This CIF file was created by TO_anneal version 1.011

data_68_2_262530_bgbmin.cif
# energy = 0.354435
#FD = 24.65 T-atoms/1000 Angstroms^3

_cell_length_a           15.1171
_cell_length_b           18.7040
_cell_length_c           4.5921
_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 0.10086 0.29054 0.13041
O O_11_1 0.00000 0.21376 0.50000
O O_11_2 0.14135 0.27786 -0.18673
O O_12_1 0.12126 0.36439 0.32452
Si Si2 0.19165 0.08201 0.00000
O O_22_1 0.15725 0.50000 0.50000
O O_22_2 0.21391 0.09272 0.33802

_iza_sc_Energy_eV_TO2 = 0.354435

_iza_sc_FrameworkDensity = 24.645492

_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 15.117144914 18.703984322 4.592070852 0.100862383 0.290543847 0.130407504 0.191650628 0.082009421 0.000000139 0.213757540 0.141353699 0.277855856 -0.186732972 0.121259867 0.364390928 0.324524902 0.157252024 0.213911861 0.092720421 0.338024422 0.354435464
# Graph Descriptor
# 68
# 2
# 0 0 
# 5
# 0 4 0
# 0 19 0
# 0 19 1
# 1 10 1
# 1 21 1

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68_2_262530 Dupes Run TOTOPOL

CIF file