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CIF file

# This CIF file was created by TO_anneal version 1.009

data_11_2_20033_bgbmin.cif
# energy = 0.136286
#FD = 26.62 T-atoms/1000 Angstroms^3

_cell_length_a           7.8425
_cell_length_b           5.2449
_cell_length_c           6.4171
_cell_angle_alpha        90.0000
_cell_angle_beta         145.3012
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P 21/m'
_symmetry_Int_Tables_number 11

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.12244 0.25000 0.24132
O O_11_1 1.00000 0.00000 1.00000
O O_12_1 0.48044 0.25000 0.62116
O O_12_2 0.00000 0.25000 0.35522
Si Si2 0.62339 0.25000 1.00000
O O_22_1 0.50000 0.00000 1.00000

_iza_sc_Energy_eV_TO2 = 0.136286

_iza_sc_FrameworkDensity = 26.620769

_iza_sc_avgTD10 = 981.000

loop_
_iza_sc_CoordinationSequence
1 4 12 24 42 64 92 124 162 204 252 304 362 424 492 564 
1 4 12 24 42 64 92 124 162 204 252 304 362 424 492 564

loop_
_iza_sc_VertexSymbols
6_{2}.6_{2}.6_{2}.6_{2}.6_{2}.6_{2}
6_{2}.6_{2}.6_{2}.6_{2}.6_{2}.6_{2}

#MMJT_TO_anneal_parms 12 7.842499201 5.244895455 6.417057827 2.535984828 0.122440455 0.241323626 0.623387467 0.999997676 0.480439056 0.621164075 0.000002186 0.355220144 0.136286179
# Graph Descriptor
# 11
# 2
# 10 10 
# 4
# 0 9 0
# 0 0 1
# 0 8 1
# 1 14 1

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11_2_20033 Dupes Run TOTOPOL

CIF file