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CIF file

# This CIF file was created by TO_anneal version 1.007

data_89_1_49_bgbmin.cif
# energy = 1.132558
#FD = 23.33 T-atoms/1000 Angstroms^3

_cell_length_a           9.3217
_cell_length_b           9.3217
_cell_length_c           3.9455
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P 4 2 2'
_symmetry_Int_Tables_number 89

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.11408 0.34226 0.17018
O O_11_1 0.24819 0.00000 0.00000
O O_11_2 0.32917 0.00000 0.50000
O O_11_3 0.50000 0.13287 0.00000
O O_11_4 0.23790 0.23790 0.00000

_iza_sc_Energy_eV_TO2 = 1.132558

_iza_sc_FrameworkDensity = 23.334558

_iza_sc_avgTD10 = 1221.000

loop_
_iza_sc_CoordinationSequence
1 4 11 24 45 73 110 157 207 262 327 395 476 566 653 749

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

#MMJT_TO_anneal_parms 9 9.321696533 3.945485884 0.114075853 0.342257521 0.170182869 0.248186172 0.329165746 0.132871408 0.237899571 1.132557950
# Graph Descriptor
# 89
# 1
# 0 
# 4
# 0 9 0
# 0 10 0
# 0 15 0
# 0 17 0

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89_1_49 Dupes Run TOTOPOL

CIF file