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CIF file

# This CIF file was created by TO_anneal version 1.009

data_5_2_26124_bgbmin.cif
# energy = 0.001184
#FD = 27.04 T-atoms/1000 Angstroms^3

_cell_length_a           8.4773
_cell_length_b           4.9434
_cell_length_c           10.0314
_cell_angle_alpha        90.0000
_cell_angle_beta         31.8544
_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 0.10243 0.00000 0.16714
O O_11_1 0.24154 0.30128 0.05301
O O_12_1 0.33498 0.38777 0.72849
O O_12_2 0.25501 0.00955 0.60258
Si Si2 0.50000 0.19936 0.50000

_iza_sc_Energy_eV_TO2 = 0.001184

_iza_sc_FrameworkDensity = 27.043444

_iza_sc_avgTD10 = 1231.000

loop_
_iza_sc_CoordinationSequence
1 4 12 30 52 80 116 156 204 258 318 384 458 536 622 714 
1 4 12 30 52 80 116 156 204 258 318 384 458 536 622 714

loop_
_iza_sc_VertexSymbols
6.6.6_{2}.6_{2}.8_{7}.8_{7}
6.6.6_{2}.6_{2}.8_{7}.8_{7}

#MMJT_TO_anneal_parms 16 8.477320943 4.943444025 10.031416148 0.555964489 0.102430839 0.167140433 0.199356023 0.241538249 0.301284033 0.053005695 0.334975853 0.387774983 0.728493459 0.255008065 0.009549703 0.602583815 0.001184429
# Graph Descriptor
# 5
# 2
# 0 5 
# 3
# 0 21 0
# 0 12 1
# 0 16 1

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5_2_26124 Dupes Run TOTOPOL

CIF file