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CIF file

# This CIF file was created by TO_anneal version 1.007

data_117_1_9_bgbmin.cif
# energy = 1.156769
#FD = 28.19 T-atoms/1000 Angstroms^3

_cell_length_a           8.5100
_cell_length_b           8.5100
_cell_length_c           3.9187
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P -4 b 2'
_symmetry_Int_Tables_number 117

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.21045 0.10611 0.17518
O O_11_1 0.07046 0.20890 0.00000
O O_11_2 0.36902 0.13098 0.00000
O O_11_3 0.31087 0.18913 0.50000

_iza_sc_Energy_eV_TO2 = 1.156769

_iza_sc_FrameworkDensity = 28.189967

_iza_sc_avgTD10 = 1295.000

loop_
_iza_sc_CoordinationSequence
1 4 11 24 45 76 118 162 213 280 361 432 510 610 719 819

loop_
_iza_sc_VertexSymbols
4.6_{2}.6.6.6.6

#MMJT_TO_anneal_parms 10 8.509972844 3.918673442 0.210450023 0.106108487 0.175180457 0.070455441 0.208901598 0.000000025 0.130977806 0.189128999 1.156769439
# Graph Descriptor
# 117
# 1
# 0 
# 3
# 0 5 0
# 0 25 0
# 0 26 0

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117_1_9 Dupes Run TOTOPOL

CIF file