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CIF file

# This CIF file was created by TO_anneal version 1.009

data_189_2_40_bgbmin.cif
# energy = 0.002358
#FD = 20.79 T-atoms/1000 Angstroms^3

_cell_length_a           9.7941
_cell_length_b           9.7941
_cell_length_c           9.2651
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        120.0000
_symmetry_space_group_name_H-M  'P -6 2 m'
_symmetry_Int_Tables_number 189

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.35748 0.17945 0.16375
O O_11_1 0.42288 0.22461 0.00000
O O_11_2 0.29885 0.29885 0.21906
O O_11_3 0.21091 0.00000 0.16818
O O_12_1 0.49748 0.19464 0.26776
Si Si2 0.66667 0.33333 0.32577
O O_22_1 0.66667 0.33333 0.50000

_iza_sc_Energy_eV_TO2 = 0.002358

_iza_sc_FrameworkDensity = 20.787738

_iza_sc_avgTD10 = 914.500

loop_
_iza_sc_CoordinationSequence
1 4 10 21 39 63 88 113 145 189 240 290 338 390 452 525 
1 4 12 25 38 55 84 121 158 193 228 274 338 406 468 529

loop_
_iza_sc_VertexSymbols
4.6.4.6.6.6_{2}
6_{2}.8_{4}.6_{2}.8_{4}.6_{2}.8_{4}

#MMJT_TO_anneal_parms 15 9.794123585 9.265117882 0.357481100 0.179453613 0.163754205 0.325766530 0.422877557 0.224609568 0.298852267 0.219061803 0.210906759 0.168178745 0.497480795 0.194639162 0.267759148 0.002358377
# Graph Descriptor
# 189
# 2
# 0 2 
# 5
# 0 5 0
# 0 25 0
# 0 26 0
# 0 0 1
# 1 6 1

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189_2_40 Dupes Run TOTOPOL

CIF file