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CIF file

# This CIF file was created by TO_anneal version 1.007

data_5_1_9_bgbmin.cif
# energy = 2.349984
#FD = 33.33 T-atoms/1000 Angstroms^3

_cell_length_a           13.4520
_cell_length_b           4.3638
_cell_length_c           6.3455
_cell_angle_alpha        90.0000
_cell_angle_beta         161.2067
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'C 2'
_symmetry_Int_Tables_number 5

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.49964 0.00000 0.24950
O O_11_1 0.12776 0.13370 0.99945
O O_11_2 0.00000 0.37968 1.00000
O O_11_3 0.00000 0.38663 0.50000

_iza_sc_Energy_eV_TO2 = 2.349984

_iza_sc_FrameworkDensity = 33.333295

_iza_sc_avgTD10 = 1489.000

loop_
_iza_sc_CoordinationSequence
1 4 12 30 58 94 138 190 250 318 394 478 570 670 778 894

loop_
_iza_sc_VertexSymbols
6.6.6.6.6_{2}.0

#MMJT_TO_anneal_parms 11 13.451958104 4.363811478 6.345487638 2.813587391 0.499642693 0.249502650 0.127760202 0.133701047 0.999446065 0.379676230 0.386625224 2.349983826
# Graph Descriptor
# 5
# 1
# 0 
# 3
# 0 4 0
# 0 18 0
# 0 19 0

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5_1_9 Dupes Run TOTOPOL

CIF file