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CIF file

# This CIF file was created by TO_anneal version 1.009

data_123_4_6289_bgbmin.cif
# energy = 0.011233
#FD = 18.21 T-atoms/1000 Angstroms^3

_cell_length_a           12.9222
_cell_length_b           12.9222
_cell_length_c           15.7847
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P 4/m m m'
_symmetry_Int_Tables_number 123

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.20632 0.38090 0.16312
O O_11_1 0.24551 0.50000 0.16437
O O_11_2 0.30529 0.30529 0.15422
O O_12_1 0.14526 0.35598 0.24988
O O_13_1 0.12939 0.36367 0.08358
Si Si2 0.11908 0.29356 0.33583
O O_22_1 0.00000 0.25459 0.33324
O O_22_2 0.19422 0.19422 0.34431
O O_24_1 0.13577 0.36905 0.41633
Si Si3 0.11534 0.29225 0.00000
O O_33_1 0.00000 0.24260 0.00000
O O_33_2 0.20061 0.20061 0.00000
Si Si4 0.20697 0.38398 0.50000
O O_44_1 0.25505 0.50000 0.50000
O O_44_2 0.29981 0.29981 0.50000

_iza_sc_Energy_eV_TO2 = 0.011233

_iza_sc_FrameworkDensity = 18.210881

_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 
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
4.6.4.6.6.8
4.6.4.6.6.8
4.6.4.6.6.8

#MMJT_TO_anneal_parms 33 12.922216198 15.784697723 0.206319178 0.380904768 0.163119071 0.119082226 0.293564457 0.335828220 0.115342034 0.292253308 0.206970797 0.383984417 0.245510516 0.164373083 0.305294912 0.154219109 0.145258686 0.355982726 0.249881943 0.129391706 0.363672426 0.083584206 0.254587732 0.333241882 0.194217721 0.344312114 0.135771015 0.369051969 0.416332889 0.242599317 0.200605992 0.255051749 0.299807152 0.011233429
# Graph Descriptor
# 123
# 4
# 0 0 16 17 
# 11
# 0 39 0
# 0 44 0
# 0 0 1
# 0 0 2
# 1 40 1
# 1 44 1
# 1 0 3
# 2 8 2
# 2 16 2
# 3 15 3
# 3 17 3

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123_4_6289 Dupes Run TOTOPOL

CIF file