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CIF file

# This CIF file was created by TO_anneal version 1.014

data_119_3_5969_bgbmin.cif
# energy = 0.631183
#FD = 23.52 T-atoms/1000 Angstroms^3

_cell_length_a           12.8480
_cell_length_b           12.8480
_cell_length_c           12.3628
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'I -4 m 2'
_symmetry_Int_Tables_number 119

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.24635 0.11446 0.00000
O O_11_1 0.29264 0.00000 -0.00238
O O_11_2 0.12336 0.12336 0.00000
O O_12_1 0.14913 0.21443 0.12615
O O_13_1 0.33797 0.19939 0.01242
Si Si2 0.20973 0.13405 0.21582
O O_22_1 0.19795 0.00000 0.20169
O O_22_2 0.32912 0.17088 0.25000
O O_23_1 0.32526 0.34223 0.17599
Si Si3 0.28938 0.39169 0.06405
O O_33_1 0.24343 0.50000 0.09650
O O_33_2 0.39761 0.39761 0.00000

_iza_sc_Energy_eV_TO2 = 0.631183

_iza_sc_FrameworkDensity = 23.520736

_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

loop_
_iza_sc_VertexSymbols
4.6.4.6.6.8
4.6.4.6.6.8
4.6.4.6.6.8

#MMJT_TO_anneal_parms 29 12.848024138 12.362822732 0.246348967 0.114462989 0.000000343 0.209728847 0.134045479 0.215819527 0.289384960 0.391685913 0.064048038 0.292643393 -0.002375010 0.123362644 0.149130115 0.214433368 0.126153585 0.337974313 0.199388945 0.012418724 0.197950974 0.201690033 0.170883153 0.325263724 0.342234477 0.175988010 0.243428746 0.096496555 0.397605477 0.631182594
# Graph Descriptor
# 119
# 3
# 0 0 0 
# 9
# 0 13 0
# 0 17 0
# 0 17 1
# 0 17 2
# 1 13 1
# 1 26 1
# 1 26 2
# 2 14 2
# 2 17 2

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119_3_5969 Dupes Run TOTOPOL

CIF file