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CIF file

# This CIF file was created by TO_anneal version 1.009

data_189_2_74_bgbmin.cif
# energy = 0.035952
#FD = 21.35 T-atoms/1000 Angstroms^3

_cell_length_a           11.1137
_cell_length_b           11.1137
_cell_length_c           5.2535
_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 0.49148 0.27153 0.00000
O O_11_1 0.56572 0.17740 0.00000
O O_12_1 0.39640 0.24012 0.25060
Si Si2 0.30839 0.15961 0.50000
O O_22_1 0.16446 0.16446 0.50000
O O_22_2 0.27551 0.00000 0.50000

_iza_sc_Energy_eV_TO2 = 0.035952

_iza_sc_FrameworkDensity = 21.354176

_iza_sc_avgTD10 = 1011.000

loop_
_iza_sc_CoordinationSequence
1 4 10 24 44 64 100 122 164 214 264 322 362 432 512 600 
1 4 12 25 42 66 94 131 170 208 258 312 382 447 502 578

loop_
_iza_sc_VertexSymbols
3.6_{2}.6.6.6.6
6.6.6.6.6.6_{2}

#MMJT_TO_anneal_parms 13 11.113744027 5.253479123 0.491481822 0.271529383 0.308386080 0.159607768 0.565715878 0.177402296 0.396398509 0.240115367 0.250598358 0.164459117 0.275513470 0.035952401
# Graph Descriptor
# 189
# 2
# 3 4 
# 4
# 0 2 0
# 0 0 1
# 1 16 1
# 1 18 1

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189_2_74 Dupes Run TOTOPOL

CIF file