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CIF file

# This CIF file was created by TO_anneal version 1.009

data_98_2_640704_bgbmin.cif
# energy = 0.733699
#FD = 11.99 T-atoms/1000 Angstroms^3

_cell_length_a           9.7754
_cell_length_b           9.7754
_cell_length_c           20.9535
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'I 41 2 2'
_symmetry_Int_Tables_number 98

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.11487 0.18866 0.05742
O O_11_1 0.16636 0.25000 0.12500
O O_11_2 0.22360 0.22360 0.00000
O O_12_1 0.12731 0.02128 0.05436
O O_12_2 0.05096 0.77016 0.04194
Si Si2 0.09849 0.90151 0.00000

_iza_sc_Energy_eV_TO2 = 0.733699

_iza_sc_FrameworkDensity = 11.986220

_iza_sc_avgTD10 = 349.333

loop_
_iza_sc_CoordinationSequence
1 4 6 8 14 20 30 48 62 70 86 108 136 150 166 196 
1 4 5 12 12 20 36 44 68 64 84 120 124 164 156 196

loop_
_iza_sc_VertexSymbols
3.16_{32}.3.16_{32}.4_{2}.16_{32}
3.3.4.4.4.4

#MMJT_TO_anneal_parms 14 9.775437530 20.953500114 0.114871243 0.188663385 0.057419455 0.901509001 0.166358163 0.223604485 0.127309619 0.021280505 0.054355266 0.050960939 0.770163533 0.041936352 0.733699152
# Graph Descriptor
# 98
# 2
# 0 10 
# 4
# 0 13 0
# 0 15 0
# 0 2 1
# 0 4 1

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98_2_640704 Dupes Run TOTOPOL

CIF file