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CIF file

# This CIF file was created by TO_anneal version 1.014

data_119_3_4590_bgbmin.cif
# energy = 0.000179
#FD = 19.18 T-atoms/1000 Angstroms^3

_cell_length_a           12.0935
_cell_length_b           12.0935
_cell_length_c           17.1080
_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 0.12504 0.12497 0.24987
O O_11_1 0.14098 0.00000 0.28221
O O_11_2 0.00000 0.14015 0.21745
O O_12_1 0.21209 0.14767 0.17962
O O_12_2 0.28786 0.35299 0.17984
Si Si2 0.24964 0.25058 0.12501
O O_23_1 0.35202 0.21300 0.06991
O O_23_2 0.14664 0.28870 0.07066
Si Si3 0.37433 0.12439 0.00054
O O_33_1 0.35667 0.00000 0.03369
O O_33_2 0.50000 0.13785 -0.03096

_iza_sc_Energy_eV_TO2 = 0.000179

_iza_sc_FrameworkDensity = 19.184045

_iza_sc_avgTD10 = 791.000

loop_
_iza_sc_CoordinationSequence
1 4 10 20 34 52 74 100 130 164 202 244 290 340 394 452 
1 4 10 20 34 52 74 100 130 164 202 244 290 340 394 452 
1 4 10 20 34 52 74 100 130 164 202 244 290 340 394 452

loop_
_iza_sc_VertexSymbols
4.4.6.6.6.6
4.4.6.6.6.6
4.4.6.6.6.6

#MMJT_TO_anneal_parms 31 12.093460289 17.108025284 0.125044868 0.124968037 0.249865309 0.249639307 0.250580300 0.125011077 0.374326685 0.124393056 0.000535090 0.140980399 0.282214768 0.140150012 0.217454435 0.212089990 0.147672773 0.179616186 0.287864639 0.352992752 0.179843716 0.352018459 0.212996029 0.069905891 0.146641314 0.288703607 0.070663523 0.356672707 0.033694587 0.137852678 -0.030961331 0.000178787
# Graph Descriptor
# 119
# 3
# 0 0 0 
# 8
# 0 13 0
# 0 15 0
# 0 0 1
# 0 26 1
# 1 0 2
# 1 17 2
# 2 13 2
# 2 16 2

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119_3_4590 Dupes Run TOTOPOL

CIF file