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CIF file

# This CIF file was created by TO_anneal version 1.007

data_20_1_1_bgbmin.cif
# energy = 1.132734
#FD = 33.33 T-atoms/1000 Angstroms^3

_cell_length_a           4.5049
_cell_length_b           4.4659
_cell_length_c           11.9293
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'C 2 2 21'
_symmetry_Int_Tables_number 20

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.00000 0.14562 0.12066
O O_11_1 0.36497 0.01331 0.37950
O O_11_2 0.00000 0.00185 0.25000
O O_11_3 0.12530 0.00000 0.00000

_iza_sc_Energy_eV_TO2 = 1.132734

_iza_sc_FrameworkDensity = 33.333333

_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 4.504931205 4.465900818 11.929273939 0.000000181 0.145618529 0.120662517 0.364971396 0.013313695 0.379498790 0.001845538 0.125303638 1.132733815
# Graph Descriptor
# 20
# 1
# 0 
# 3
# 0 1 0
# 0 15 0
# 0 19 0

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20_1_1 Dupes Run TOTOPOL

CIF file