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CIF file

# This CIF file was created by TO_anneal version 1.006

data_19_2_1863_bgbmin.cif
# energy = 0.000268
#FD = 22.46 T-atoms/1000 Angstroms^3

_cell_length_a           9.5408
_cell_length_b           4.9884
_cell_length_c           7.4825
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P 21 21 21'
_symmetry_Int_Tables_number 19

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.38607 0.16752 0.93105
O O_12_1 0.32827 0.25007 0.12722
O O_12_2 0.15211 0.14346 0.39118
O O_12_3 0.31350 0.35653 0.78105
O O_12_4 0.05466 0.29309 0.07529
Si Si2 0.18038 0.33249 0.21867

_iza_sc_Energy_eV_TO2 = 0.000268

_iza_sc_FrameworkDensity = 22.464619

_iza_sc_avgTD10 = 833.000

loop_
_iza_sc_CoordinationSequence
1 4 10 21 36 54 78 106 136 173 214 256 306 360 414 477 
1 4 10 21 36 54 78 106 136 173 214 256 306 360 414 477

loop_
_iza_sc_VertexSymbols
4.6.4.6.6.8_{2}
4.6.4.6.6.8_{2}

#MMJT_TO_anneal_parms 21 9.540822925 4.988373455 7.482489775 0.386066836 0.167523851 0.931054234 0.180383212 0.332487418 0.218665379 0.328273142 0.250068280 0.127220852 0.152105588 0.143463051 0.391185000 0.313499167 0.356528732 0.781053592 0.054663403 0.293093577 0.075286545 0.000267873
# Graph Descriptor
# 19
# 2
# 0 0 
# 4
# 0 1 1
# 0 3 1
# 0 5 1
# 0 16 1

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19_2_1863 Dupes Run TOTOPOL

CIF file