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CIF file

# This CIF file was created by TO_anneal version 1.007

data_66_1_3_bgbmin.cif
# energy = 0.639889
#FD = 31.26 T-atoms/1000 Angstroms^3

_cell_length_a           11.0770
_cell_length_b           4.1625
_cell_length_c           11.0992
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'C c c m'
_symmetry_Int_Tables_number 66

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.10646 0.30043 0.12588
O O_11_1 0.00000 0.00000 0.12565
O O_11_2 0.25000 0.25000 0.12758
O O_11_3 0.10811 0.50000 0.25000
O O_11_4 0.10844 0.50000 0.00000

_iza_sc_Energy_eV_TO2 = 0.639889

_iza_sc_FrameworkDensity = 31.264459

_iza_sc_avgTD10 = 1426.000

loop_
_iza_sc_CoordinationSequence
1 4 10 24 52 91 135 183 239 307 380 459 551 647 749 865

loop_
_iza_sc_VertexSymbols
4.8.4.8_{2}.8.8_{2}

#MMJT_TO_anneal_parms 11 11.076974732 4.162525614 11.099182196 0.106457379 0.300433972 0.125876770 0.125651755 0.127579876 0.108114201 0.108442405 0.499999872 0.639888595
# Graph Descriptor
# 66
# 1
# 0 
# 4
# 0 1 0
# 0 3 0
# 0 8 0
# 0 15 0

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66_1_3 Dupes Run TOTOPOL

CIF file