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CIF file

# This CIF file was created by TO_anneal version 1.009

data_51_2_120_bgbmin.cif
# energy = 0.001296
#FD = 22.23 T-atoms/1000 Angstroms^3

_cell_length_a           18.1818
_cell_length_b           8.0511
_cell_length_c           4.9160
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P m m a'
_symmetry_Int_Tables_number 51

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.08365 0.18891 0.00284
O O_11_1 0.00000 0.25813 1.00000
O O_11_2 0.08456 0.00000 0.11751
O O_12_1 0.13373 0.30635 0.19628
O O_12_2 0.11626 0.19186 0.69606
Si Si2 0.16570 0.31120 0.50375
O O_22_1 0.16279 0.50000 0.61827
O O_22_2 0.25000 0.24578 0.50342

_iza_sc_Energy_eV_TO2 = 0.001296

_iza_sc_FrameworkDensity = 22.234127

_iza_sc_avgTD10 = 959.000

loop_
_iza_sc_CoordinationSequence
1 4 11 24 41 62 90 122 157 200 247 296 354 416 479 552 
1 4 11 24 41 62 90 122 157 200 247 296 354 416 479 552

loop_
_iza_sc_VertexSymbols
4.6_{2}.6.6.6.6
4.6_{2}.6.6.6.6

#MMJT_TO_anneal_parms 22 18.181768124 8.051105608 4.915959028 0.083648669 0.188907666 0.002839071 0.165699693 0.311197379 0.503753929 0.258128951 0.084564900 0.117507833 0.133725862 0.306351876 0.196276185 0.116256496 0.191860393 0.696060465 0.162787083 0.618266575 0.245784257 0.503415173 0.001296248
# Graph Descriptor
# 51
# 2
# 0 0 
# 6
# 0 9 0
# 0 18 0
# 0 0 1
# 0 2 1
# 1 21 1
# 1 24 1

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51_2_120 Dupes Run TOTOPOL

CIF file