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CIF file

# This CIF file was created by TO_anneal version 1.007

data_93_1_106_bgbmin.cif
# energy = 2.475408
#FD = 29.29 T-atoms/1000 Angstroms^3

_cell_length_a           5.2157
_cell_length_b           5.2157
_cell_length_c           10.0389
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P 42 2 2'
_symmetry_Int_Tables_number 93

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.23426 0.28340 0.10015
O O_11_1 0.00000 0.50000 0.12250
O O_11_2 0.50000 0.24223 0.00000
O O_11_3 0.25934 0.50000 0.00000
O O_11_4 0.33177 0.33177 0.25000

_iza_sc_Energy_eV_TO2 = 2.475408

_iza_sc_FrameworkDensity = 29.294439

_iza_sc_avgTD10 = 1210.000

loop_
_iza_sc_CoordinationSequence
1 4 10 21 41 75 112 153 204 263 326 397 474 559 651 749

loop_
_iza_sc_VertexSymbols
4.6_{2}.4.8.6_{2}.10

#MMJT_TO_anneal_parms 9 5.215655110 10.038921901 0.234258690 0.283398984 0.100151399 0.122495368 0.242234799 0.259343356 0.331769224 2.475408255
# Graph Descriptor
# 93
# 1
# 0 
# 4
# 0 4 0
# 0 12 0
# 0 16 0
# 0 18 0

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93_1_106 Dupes Run TOTOPOL

CIF file